Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_B3LYP_opt_chloroform.com Output=isavuconazole_2113413_B3LYP_opt_chloroform.log Initial command: /opt/g16/l1.exe "/tmp/Gau-56839.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= 56841. 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=chloroform) ---------------------------------------------------------------------- 1/7=1,18=20,19=15,26=6,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,71=1,72=7,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=7/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2105,71=1,72=7,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=7/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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 2 forward-backward iterations EnCoef did 2 forward-backward iterations Error on total polarization charges = 0.00849 SCF Done: E(RB3LYP) = -1754.74443214 A.U. after 19 cycles NFock= 19 Conv=0.63D-08 -V/T= 2.0077 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.95270 -24.71028 -24.71009 -19.19379 -14.42936 Alpha occ. eigenvalues -- -14.36915 -14.36364 -14.34825 -14.33140 -10.30228 Alpha occ. eigenvalues -- -10.28903 -10.27909 -10.27285 -10.26797 -10.26267 Alpha occ. eigenvalues -- -10.25820 -10.25409 -10.24967 -10.24832 -10.24354 Alpha occ. eigenvalues -- -10.23738 -10.23539 -10.23008 -10.22573 -10.22448 Alpha occ. eigenvalues -- -10.22175 -10.21627 -10.20700 -10.20204 -10.18389 Alpha occ. eigenvalues -- -8.01264 -5.97632 -5.97271 -5.97033 -1.22191 Alpha occ. eigenvalues -- -1.21648 -1.08356 -1.06966 -0.99720 -0.91938 Alpha occ. eigenvalues -- -0.91243 -0.88875 -0.87345 -0.85135 -0.83594 Alpha occ. eigenvalues -- -0.83387 -0.80849 -0.77686 -0.77538 -0.75205 Alpha occ. eigenvalues -- -0.74472 -0.72180 -0.67394 -0.66331 -0.63726 Alpha occ. eigenvalues -- -0.63415 -0.61994 -0.61340 -0.60471 -0.59584 Alpha occ. eigenvalues -- -0.57953 -0.57097 -0.55256 -0.54635 -0.53795 Alpha occ. eigenvalues -- -0.52844 -0.51823 -0.50652 -0.50113 -0.49411 Alpha occ. eigenvalues -- -0.48111 -0.47264 -0.46701 -0.46325 -0.45952 Alpha occ. eigenvalues -- -0.45111 -0.44817 -0.44621 -0.43799 -0.43572 Alpha occ. eigenvalues -- -0.43057 -0.42865 -0.42125 -0.41777 -0.41181 Alpha occ. eigenvalues -- -0.41026 -0.39085 -0.38910 -0.37824 -0.37606 Alpha occ. eigenvalues -- -0.37291 -0.36713 -0.36406 -0.35153 -0.34251 Alpha occ. eigenvalues -- -0.33518 -0.32519 -0.32198 -0.31555 -0.30769 Alpha occ. eigenvalues -- -0.29520 -0.28517 -0.28130 -0.27177 -0.26270 Alpha occ. eigenvalues -- -0.25839 -0.23917 -0.18954 Alpha virt. eigenvalues -- -0.15771 -0.07779 -0.03055 -0.02162 -0.00581 Alpha virt. eigenvalues -- -0.00183 0.00138 0.00635 0.02416 0.03041 Alpha virt. eigenvalues -- 0.04685 0.05475 0.07405 0.09323 0.09455 Alpha virt. eigenvalues -- 0.09900 0.10861 0.11772 0.12806 0.13090 Alpha virt. eigenvalues -- 0.13824 0.14295 0.14523 0.15385 0.15967 Alpha virt. eigenvalues -- 0.16486 0.16645 0.16678 0.17740 0.17957 Alpha virt. eigenvalues -- 0.19078 0.19500 0.19771 0.20762 0.21416 Alpha virt. eigenvalues -- 0.22599 0.22929 0.24043 0.24500 0.25515 Alpha virt. eigenvalues -- 0.26409 0.27837 0.28463 0.29077 0.30036 Alpha virt. eigenvalues -- 0.31248 0.31686 0.33071 0.33537 0.34300 Alpha virt. eigenvalues -- 0.35312 0.36171 0.37724 0.38992 0.39492 Alpha virt. eigenvalues -- 0.40211 0.41793 0.43225 0.43836 0.45801 Alpha virt. eigenvalues -- 0.46492 0.47185 0.48263 0.48297 0.48843 Alpha virt. eigenvalues -- 0.49265 0.50212 0.50980 0.52105 0.52449 Alpha virt. eigenvalues -- 0.52845 0.52995 0.53160 0.53717 0.54194 Alpha virt. eigenvalues -- 0.54667 0.54926 0.55817 0.56374 0.56452 Alpha virt. eigenvalues -- 0.57202 0.57528 0.57989 0.58510 0.58730 Alpha virt. eigenvalues -- 0.59027 0.59871 0.60439 0.60964 0.61025 Alpha virt. eigenvalues -- 0.62578 0.62855 0.63640 0.64022 0.64749 Alpha virt. eigenvalues -- 0.64892 0.65101 0.65241 0.65802 0.66556 Alpha virt. eigenvalues -- 0.68822 0.68971 0.69242 0.70202 0.70888 Alpha virt. eigenvalues -- 0.71043 0.71639 0.72563 0.73661 0.74622 Alpha virt. eigenvalues -- 0.74895 0.75815 0.76001 0.76399 0.77036 Alpha virt. eigenvalues -- 0.77681 0.77697 0.78318 0.78802 0.79231 Alpha virt. eigenvalues -- 0.80637 0.81018 0.81457 0.81758 0.81986 Alpha virt. eigenvalues -- 0.82654 0.83110 0.84311 0.84477 0.85156 Alpha virt. eigenvalues -- 0.85530 0.86292 0.86463 0.87258 0.87524 Alpha virt. eigenvalues -- 0.88397 0.88785 0.89250 0.89935 0.91092 Alpha virt. eigenvalues -- 0.91453 0.92694 0.93018 0.93673 0.94643 Alpha virt. eigenvalues -- 0.95616 0.96399 0.97510 0.98028 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0.000039 -0.000076 -0.000000 0.004930 2 F 0.000000 -0.000000 -0.000000 -0.000862 -0.000169 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000014 -0.000009 0.018757 4 O 0.000000 0.000000 0.004620 0.008798 -0.000000 0.002900 5 H 0.000000 0.000000 -0.000165 0.000846 -0.000000 -0.000034 6 N 0.000000 -0.042910 -0.032217 0.000005 0.000000 -0.000000 7 N 0.000000 -0.049382 0.003634 -0.000041 -0.000000 -0.000006 8 N 0.000000 0.005638 -0.043231 0.000132 -0.000000 0.000020 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000354 10 N 0.892755 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.398485 0.005309 -0.000007 0.000000 -0.000000 12 C 0.000000 0.005985 0.386143 0.000645 -0.000000 -0.000005 13 C 0.000000 -0.000147 0.001660 -0.000653 0.000000 -0.001085 14 C 0.000000 0.000002 -0.000203 -0.010456 0.000010 -0.027113 15 C -0.000000 0.000003 0.000098 -0.046157 0.000513 -0.009290 16 C 0.000000 0.000004 0.000042 0.352166 0.005723 -0.000239 17 C 0.000000 0.000001 0.000000 -0.020347 -0.042712 0.000010 18 C -0.000000 0.000000 0.000000 0.006715 0.359084 -0.000016 19 C -0.000000 0.000000 0.000000 -0.000028 -0.033807 0.000159 20 C 0.000000 -0.000000 -0.000004 0.004128 0.003065 0.000544 21 C -0.000000 -0.000000 0.000033 0.000565 0.000002 0.343570 22 C 0.000000 -0.000000 0.000000 -0.000006 -0.000000 -0.028008 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000038 24 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000441 25 C 0.001125 0.000000 0.000000 -0.000000 0.000000 -0.000010 26 C 0.005228 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.041601 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.217397 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041664 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004767 -0.000000 -0.000000 0.000000 -0.000000 -0.000009 31 C 4.718927 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.552913 -0.000143 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000143 0.520959 0.000068 0.000000 -0.000001 34 H -0.000000 0.000000 0.000068 0.585825 -0.000148 -0.000029 35 H 0.000000 0.000000 0.000000 -0.000148 0.590333 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000029 0.000000 0.521147 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000222 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.006458 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.006648 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000195 -0.000000 -0.000000 0.000000 -0.000000 0.000093 42 H 0.000000 -0.000022 -0.000101 -0.000001 -0.000000 0.000691 43 H 0.000000 0.000006 0.001267 -0.000009 -0.000000 0.000073 37 38 39 40 41 42 1 S -0.028054 0.000010 -0.000000 -0.000000 0.000113 -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 0.013099 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002971 5 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000218 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000180 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004811 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.027711 9 N 0.004443 -0.000008 0.000001 -0.000003 0.017578 0.000004 10 N 0.000000 -0.000001 0.000572 0.000541 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000044 12 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.004189 13 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.364246 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.027887 15 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.006919 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000052 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000012 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000010 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000090 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001640 21 C -0.000088 0.000000 0.000000 -0.000000 -0.000045 -0.000606 22 C 0.002202 -0.000003 -0.000000 0.000000 -0.000340 0.000065 23 C 0.354466 0.004983 0.000006 0.000001 0.000585 0.000000 24 C -0.005847 -0.012339 -0.000180 -0.000176 -0.013003 -0.000000 25 C -0.006097 -0.035948 0.002971 0.003158 -0.040357 -0.000000 26 C 0.002642 0.365978 -0.030449 0.000571 0.005057 0.000000 27 C 0.000095 -0.033716 0.373611 0.004478 0.000489 -0.000000 28 C 0.000000 0.003648 -0.040427 -0.041519 0.003760 0.000000 29 C 0.000003 0.000557 0.004397 0.374508 -0.036482 0.000000 30 C -0.000229 0.005112 0.000625 -0.030531 0.371531 0.000000 31 C 0.000000 -0.000222 -0.006458 -0.006648 -0.000195 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000022 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000101 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 0.000691 37 H 0.489928 0.002348 -0.000002 0.000000 -0.000010 0.000000 38 H 0.002348 0.585772 -0.005083 0.000016 -0.000145 0.000000 39 H -0.000002 -0.005083 0.565958 -0.000147 0.000015 0.000000 40 H 0.000000 0.000016 -0.000147 0.566117 -0.004916 0.000000 41 H -0.000010 -0.000145 0.000015 -0.004916 0.562513 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.528699 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.020571 43 1 S 0.001122 2 F -0.000000 3 F 0.000127 4 O -0.001523 5 H -0.000286 6 N 0.000108 7 N 0.002664 8 N -0.036195 9 N -0.000029 10 N 0.000000 11 C -0.000225 12 C -0.000947 13 C 0.377355 14 C -0.038737 15 C 0.005656 16 C 0.000010 17 C -0.000000 18 C 0.000000 19 C -0.000001 20 C 0.000019 21 C -0.002367 22 C 0.001262 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 0.001267 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 -0.020571 43 H 0.552440 Mulliken charges: 1 1 S 0.346258 2 F -0.298927 3 F -0.308074 4 O -0.565738 5 H 0.338695 6 N -0.490769 7 N -0.288389 8 N -0.271069 9 N -0.493804 10 N -0.513986 11 C 0.213827 12 C 0.290919 13 C -0.025687 14 C 0.186004 15 C 0.022134 16 C -0.199101 17 C 0.346875 18 C -0.176360 19 C -0.158789 20 C 0.298242 21 C -0.074875 22 C 0.088853 23 C -0.312390 24 C 0.290690 25 C 0.095533 26 C -0.130096 27 C -0.090482 28 C 0.102052 29 C -0.085074 30 C -0.112644 31 C 0.256591 32 H 0.129565 33 H 0.152190 34 H 0.118941 35 H 0.118115 36 H 0.172116 37 H 0.184201 38 H 0.119041 39 H 0.134591 40 H 0.134551 41 H 0.133759 42 H 0.163726 43 H 0.158787 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.346258 2 F -0.298927 3 F -0.308074 4 O -0.227043 6 N -0.490769 7 N -0.288389 8 N -0.271069 9 N -0.493804 10 N -0.513986 11 C 0.343392 12 C 0.443109 13 C 0.296826 14 C 0.186004 15 C 0.022134 16 C -0.080160 17 C 0.346875 18 C -0.058246 19 C -0.158789 20 C 0.298242 21 C 0.097240 22 C 0.088853 23 C -0.128190 24 C 0.290690 25 C 0.095533 26 C -0.011054 27 C 0.044109 28 C 0.102052 29 C 0.049477 30 C 0.021115 31 C 0.256591 Electronic spatial extent (au): = 102093.9791 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0513 Y= -7.8964 Z= 4.7299 Tot= 9.2048 Quadrupole moment (field-independent basis, Debye-Ang): XX= -184.3693 YY= -293.8510 ZZ= -198.5556 XY= -9.0951 XZ= 33.0718 YZ= -40.6566 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 41.2227 YY= -68.2590 ZZ= 27.0363 XY= -9.0951 XZ= 33.0718 YZ= -40.6566 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1161.6679 YYY= -5390.9952 ZZZ= -5301.9074 XYY= -520.7422 XXY= -1401.2966 XXZ= -1166.6022 XZZ= 16.0367 YZZ= -2375.6024 YYZ= -2023.4737 XYZ= 171.2402 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7898.4460 YYYY= -78082.8986 ZZZZ= -111704.7012 XXXY= -8374.7029 XXXZ= -5495.2110 YYYX= -10044.2624 YYYZ= -37487.2650 ZZZX= -1424.0876 ZZZY= -52253.7884 XXYY= -12386.4388 XXZZ= -12570.8586 YYZZ= -35929.0430 XXYZ= -9081.5513 YYXZ= -1051.5917 ZZXY= -251.1389 N-N= 2.786758113427D+03 E-N=-9.679525623673D+03 KE= 1.741323899271D+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 -0.001085705 0.001435999 0.003452284 2 9 -0.001424446 -0.002102551 -0.002256005 3 9 0.002326412 0.002012939 0.002109564 4 8 -0.002728713 0.001485684 -0.000133067 5 1 0.002829050 -0.000500240 -0.000131066 6 7 0.000329031 0.001156237 -0.001846576 7 7 -0.000009207 -0.001618153 -0.000091424 8 7 -0.000198122 -0.001737304 -0.001560703 9 7 -0.000336176 0.000242734 0.001574026 10 7 -0.000195902 0.000302850 0.000720156 11 6 0.000789633 0.001279933 -0.002809229 12 6 -0.001236225 0.000412801 0.004573204 13 6 0.000628261 0.000527504 0.003245999 14 6 -0.001281533 -0.003564859 -0.001008119 15 6 0.001694349 0.000562427 0.001770248 16 6 0.000418239 -0.001135433 -0.001214985 17 6 0.000990707 0.002691056 0.002588719 18 6 -0.000802375 -0.004381746 0.000013577 19 6 0.002129507 0.009540902 0.001689140 20 6 -0.004963127 -0.006386422 -0.004949205 21 6 0.000157143 0.000191915 0.001293408 22 6 0.000356499 -0.002332630 -0.001530061 23 6 0.001339815 -0.002599632 -0.003945497 24 6 -0.000010882 0.003701074 -0.000547535 25 6 -0.000248207 0.000279190 0.000602364 26 6 0.000242567 -0.001611733 -0.000278281 27 6 -0.000230362 -0.000712052 0.001240637 28 6 0.000293988 -0.000569058 -0.001007669 29 6 -0.000172891 0.001859703 0.000081210 30 6 0.000016739 0.000334885 -0.000142299 31 6 0.000320374 -0.000410339 -0.001220384 32 1 0.000005469 0.000007309 0.000083698 33 1 0.000098068 0.000604968 0.000155717 34 1 -0.000290068 0.000319186 0.000730390 35 1 0.000204991 -0.000042528 -0.000264197 36 1 0.000254802 -0.000001172 -0.000062109 37 1 0.000203949 0.000098054 -0.000416755 38 1 -0.000203938 0.000717089 0.000369017 39 1 0.000162793 -0.000004754 -0.000689265 40 1 0.000147581 -0.000405080 -0.000430599 41 1 -0.000218092 0.000146871 0.000711742 42 1 0.000015660 -0.000503949 0.000260241 43 1 -0.000319657 0.000708323 -0.000730309 ------------------------------------------------------------------- Cartesian Forces: Max 0.009540902 RMS 0.001829083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005847049 RMS 0.000967186 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 -- En-DIIS/RFO-DIIS 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=-8.12378587D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03232003 RMS(Int)= 0.00047837 Iteration 2 RMS(Cart)= 0.00074972 RMS(Int)= 0.00001111 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00001111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.39466 -0.00140 0.00000 -0.00531 -0.00531 3.38935 R2 3.23247 -0.00385 0.00000 -0.01120 -0.01120 3.22127 R3 2.54876 0.00334 0.00000 0.00603 0.00603 2.55479 R4 2.58643 0.00373 0.00000 0.00726 0.00726 2.59369 R5 1.83702 -0.00270 0.00000 -0.00508 -0.00508 1.83194 R6 2.69158 -0.00097 0.00000 -0.00231 -0.00231 2.68928 R7 2.57972 0.00010 0.00000 0.00052 0.00052 2.58024 R8 2.49462 0.00346 0.00000 0.00569 0.00569 2.50031 R9 2.57790 0.00084 0.00000 0.00130 0.00130 2.57920 R10 2.50041 0.00036 0.00000 0.00065 0.00066 2.50106 R11 2.56245 -0.00251 0.00000 -0.00489 -0.00489 2.55756 R12 2.73351 0.00132 0.00000 0.00340 0.00340 2.73690 R13 2.53464 0.00091 0.00000 0.00165 0.00166 2.53630 R14 2.55185 -0.00176 0.00000 -0.00313 -0.00313 2.54872 R15 2.19851 0.00081 0.00000 0.00064 0.00064 2.19915 R16 2.04391 -0.00007 0.00000 -0.00019 -0.00019 2.04372 R17 2.04180 -0.00044 0.00000 -0.00123 -0.00123 2.04057 R18 2.94313 -0.00004 0.00000 -0.00016 -0.00016 2.94297 R19 2.05653 -0.00045 0.00000 -0.00128 -0.00128 2.05525 R20 2.06773 -0.00103 0.00000 -0.00300 -0.00300 2.06473 R21 2.98072 0.00023 0.00000 0.00091 0.00091 2.98163 R22 2.80193 -0.00016 0.00000 -0.00048 -0.00048 2.80145 R23 2.64879 -0.00063 0.00000 -0.00157 -0.00158 2.64721 R24 2.64386 0.00046 0.00000 0.00107 0.00107 2.64493 R25 2.62879 -0.00035 0.00000 -0.00097 -0.00098 2.62781 R26 2.04673 -0.00035 0.00000 -0.00099 -0.00099 2.04574 R27 2.64931 0.00033 0.00000 0.00066 0.00066 2.64998 R28 2.59689 0.00362 0.00000 0.00737 0.00739 2.60428 R29 2.05678 0.00000 0.00000 0.00001 0.00001 2.05679 R30 2.57961 0.00131 0.00000 0.00273 0.00274 2.58236 R31 2.62325 -0.00153 0.00000 -0.00321 -0.00321 2.62004 R32 2.04842 -0.00001 0.00000 -0.00003 -0.00003 2.04839 R33 2.64031 0.00256 0.00000 0.00554 0.00554 2.64585 R34 2.04286 -0.00034 0.00000 -0.00096 -0.00096 2.04190 R35 2.78982 -0.00004 0.00000 -0.00011 -0.00011 2.78971 R36 2.65508 0.00036 0.00000 0.00080 0.00080 2.65588 R37 2.65602 0.00062 0.00000 0.00138 0.00138 2.65740 R38 2.62435 -0.00047 0.00000 -0.00097 -0.00097 2.62338 R39 2.05121 -0.00078 0.00000 -0.00219 -0.00219 2.04902 R40 2.65513 0.00040 0.00000 0.00092 0.00092 2.65605 R41 2.05031 -0.00054 0.00000 -0.00154 -0.00154 2.04877 R42 2.65548 0.00036 0.00000 0.00080 0.00080 2.65628 R43 2.70837 -0.00052 0.00000 -0.00128 -0.00128 2.70709 R44 2.62409 -0.00077 0.00000 -0.00163 -0.00163 2.62246 R45 2.05053 -0.00048 0.00000 -0.00134 -0.00134 2.04918 R46 2.04827 -0.00048 0.00000 -0.00136 -0.00136 2.04691 A1 1.54789 0.00006 0.00000 -0.00017 -0.00019 1.54770 A2 1.89215 0.00183 0.00000 0.01139 0.01139 1.90354 A3 1.78737 0.00083 0.00000 0.00491 0.00491 1.79228 A4 1.78223 0.00173 0.00000 0.00645 0.00645 1.78868 A5 1.90994 -0.00011 0.00000 -0.00124 -0.00124 1.90870 A6 2.10594 0.00117 0.00000 0.00507 0.00507 2.11101 A7 2.26689 -0.00106 0.00000 -0.00379 -0.00379 2.26310 A8 1.96773 -0.00106 0.00000 -0.00391 -0.00391 1.96382 A9 2.01585 -0.00202 0.00000 -0.00818 -0.00817 2.00767 A10 2.14728 0.00105 0.00000 0.00434 0.00434 2.15163 A11 2.12003 0.00097 0.00000 0.00384 0.00384 2.12387 A12 1.92937 -0.00043 0.00000 -0.00193 -0.00194 1.92743 A13 2.21163 0.00065 0.00000 0.00368 0.00368 2.21531 A14 2.14218 -0.00022 0.00000 -0.00174 -0.00174 2.14044 A15 1.97658 -0.00128 0.00000 -0.00578 -0.00577 1.97081 A16 1.87219 0.00057 0.00000 0.00357 0.00358 1.87576 A17 1.90807 0.00020 0.00000 -0.00049 -0.00049 1.90757 A18 1.91521 0.00029 0.00000 0.00172 0.00172 1.91693 A19 1.87827 0.00054 0.00000 0.00245 0.00244 1.88071 A20 1.91326 -0.00032 0.00000 -0.00150 -0.00150 1.91176 A21 1.82967 -0.00001 0.00000 0.00077 0.00079 1.83046 A22 1.94179 0.00014 0.00000 0.00555 0.00554 1.94734 A23 1.94953 0.00070 0.00000 0.00755 0.00754 1.95707 A24 1.93193 0.00015 0.00000 -0.00226 -0.00229 1.92964 A25 1.94615 -0.00098 0.00000 -0.00991 -0.00992 1.93622 A26 1.86633 -0.00001 0.00000 -0.00169 -0.00175 1.86458 A27 2.09704 -0.00034 0.00000 -0.00110 -0.00110 2.09594 A28 2.11632 0.00085 0.00000 0.00360 0.00360 2.11992 A29 2.06837 -0.00051 0.00000 -0.00253 -0.00253 2.06584 A30 2.08668 -0.00076 0.00000 -0.00442 -0.00446 2.08222 A31 2.12902 0.00002 0.00000 0.00034 0.00031 2.12933 A32 2.06507 0.00076 0.00000 0.00501 0.00499 2.07006 A33 2.06948 -0.00099 0.00000 -0.00330 -0.00333 2.06615 A34 2.08912 0.00013 0.00000 0.00115 0.00112 2.09024 A35 2.12267 0.00088 0.00000 0.00296 0.00294 2.12561 A36 2.03949 0.00217 0.00000 0.01002 0.01002 2.04950 A37 2.08319 -0.00114 0.00000 -0.00494 -0.00499 2.07820 A38 2.15802 -0.00100 0.00000 -0.00411 -0.00415 2.15387 A39 2.14886 -0.00585 0.00000 -0.02251 -0.02246 2.12640 A40 2.07200 -0.00179 0.00000 -0.00729 -0.00730 2.06470 A41 2.11403 -0.00227 0.00000 -0.00922 -0.00923 2.10480 A42 2.09611 0.00407 0.00000 0.01657 0.01659 2.11270 A43 2.23966 0.00028 0.00000 0.00127 0.00126 2.24092 A44 2.03987 -0.00027 0.00000 -0.00142 -0.00143 2.03844 A45 2.00363 -0.00001 0.00000 0.00022 0.00021 2.00383 A46 1.95904 0.00081 0.00000 0.00323 0.00322 1.96226 A47 2.19114 0.00022 0.00000 0.00076 0.00076 2.19189 A48 2.13221 -0.00103 0.00000 -0.00426 -0.00426 2.12795 A49 1.94897 0.00048 0.00000 0.00192 0.00190 1.95088 A50 2.10114 -0.00056 0.00000 -0.00297 -0.00297 2.09817 A51 2.23305 0.00008 0.00000 0.00100 0.00101 2.23405 A52 2.00107 -0.00028 0.00000 -0.00103 -0.00104 2.00003 A53 2.08952 0.00089 0.00000 0.00352 0.00353 2.09305 A54 2.19255 -0.00061 0.00000 -0.00246 -0.00246 2.19009 A55 2.12657 -0.00104 0.00000 -0.00419 -0.00419 2.12238 A56 2.08385 0.00033 0.00000 0.00124 0.00124 2.08509 A57 2.07276 0.00071 0.00000 0.00296 0.00296 2.07571 A58 2.10976 -0.00046 0.00000 -0.00189 -0.00189 2.10786 A59 2.10300 0.00054 0.00000 0.00284 0.00284 2.10585 A60 2.07041 -0.00007 0.00000 -0.00094 -0.00094 2.06946 A61 2.09361 -0.00052 0.00000 -0.00213 -0.00213 2.09148 A62 2.10078 -0.00020 0.00000 -0.00182 -0.00182 2.09896 A63 2.08880 0.00072 0.00000 0.00395 0.00395 2.09274 A64 2.08706 0.00118 0.00000 0.00489 0.00489 2.09195 A65 2.09619 -0.00045 0.00000 -0.00189 -0.00189 2.09430 A66 2.09993 -0.00073 0.00000 -0.00300 -0.00300 2.09693 A67 2.09535 -0.00082 0.00000 -0.00358 -0.00358 2.09176 A68 2.08790 0.00080 0.00000 0.00421 0.00421 2.09210 A69 2.09994 0.00002 0.00000 -0.00062 -0.00062 2.09932 A70 2.10783 -0.00008 0.00000 -0.00024 -0.00024 2.10759 A71 2.07426 0.00064 0.00000 0.00384 0.00384 2.07810 A72 2.10110 -0.00056 0.00000 -0.00360 -0.00360 2.09750 A73 3.14000 0.00006 0.00000 0.00344 0.00344 3.14344 A74 3.14136 0.00001 0.00000 0.00035 0.00035 3.14171 D1 -0.00398 -0.00010 0.00000 -0.00794 -0.00795 -0.01193 D2 3.09522 -0.00025 0.00000 -0.01510 -0.01512 3.08010 D3 -0.00325 0.00014 0.00000 0.00973 0.00971 0.00646 D4 3.13117 0.00007 0.00000 0.00403 0.00403 3.13520 D5 -2.92712 -0.00030 0.00000 0.00092 0.00092 -2.92620 D6 -0.83825 -0.00005 0.00000 0.00160 0.00159 -0.83666 D7 1.24596 0.00050 0.00000 0.00828 0.00829 1.25425 D8 0.00315 -0.00006 0.00000 -0.00221 -0.00220 0.00095 D9 3.13732 -0.00003 0.00000 -0.00107 -0.00106 3.13626 D10 -0.00523 0.00003 0.00000 0.00136 0.00136 -0.00386 D11 3.13253 0.00011 0.00000 0.00429 0.00430 3.13683 D12 -0.00348 -0.00003 0.00000 -0.00106 -0.00106 -0.00454 D13 -3.11721 -0.00003 0.00000 -0.00227 -0.00227 -3.11948 D14 0.00019 0.00005 0.00000 0.00205 0.00205 0.00223 D15 -3.13411 0.00002 0.00000 0.00092 0.00092 -3.13318 D16 0.00579 -0.00001 0.00000 -0.00025 -0.00025 0.00555 D17 -3.13214 -0.00008 0.00000 -0.00306 -0.00306 -3.13519 D18 3.11616 0.00004 0.00000 0.00130 0.00129 3.11745 D19 -0.02178 -0.00004 0.00000 -0.00151 -0.00151 -0.02329 D20 1.79749 -0.00001 0.00000 0.00010 0.00009 1.79758 D21 -0.31827 0.00003 0.00000 -0.00092 -0.00092 -0.31920 D22 -2.39162 -0.00002 0.00000 -0.00091 -0.00091 -2.39253 D23 -1.30986 -0.00004 0.00000 -0.00148 -0.00148 -1.31135 D24 2.85756 0.00000 0.00000 -0.00250 -0.00250 2.85506 D25 0.78421 -0.00005 0.00000 -0.00249 -0.00248 0.78173 D26 0.01041 0.00004 0.00000 0.00386 0.00384 0.01425 D27 -3.09044 0.00015 0.00000 0.01061 0.01059 -3.07985 D28 -0.01327 0.00008 0.00000 0.00382 0.00381 -0.00946 D29 3.13833 0.00004 0.00000 0.00039 0.00037 3.13870 D30 1.12870 -0.00011 0.00000 -0.00209 -0.00209 1.12660 D31 -0.96676 -0.00035 0.00000 -0.00797 -0.00796 -0.97472 D32 -3.04216 0.00019 0.00000 0.00207 0.00207 -3.04009 D33 -3.06315 -0.00003 0.00000 -0.00015 -0.00015 -3.06329 D34 1.12458 -0.00027 0.00000 -0.00602 -0.00602 1.11857 D35 -0.95081 0.00027 0.00000 0.00402 0.00401 -0.94680 D36 -0.98230 0.00007 0.00000 0.00047 0.00046 -0.98183 D37 -3.07776 -0.00017 0.00000 -0.00541 -0.00540 -3.08316 D38 1.13003 0.00037 0.00000 0.00463 0.00462 1.13466 D39 -0.06061 0.00043 0.00000 0.05947 0.05947 -0.00114 D40 3.13974 0.00044 0.00000 0.06017 0.06017 -3.08328 D41 1.96639 0.00060 0.00000 0.06242 0.06242 2.02882 D42 -1.11644 0.00061 0.00000 0.06312 0.06312 -1.05332 D43 -2.19372 -0.00051 0.00000 0.04792 0.04792 -2.14580 D44 1.00663 -0.00050 0.00000 0.04862 0.04862 1.05524 D45 0.13199 -0.00017 0.00000 0.00277 0.00276 0.13475 D46 -2.99970 -0.00032 0.00000 -0.00675 -0.00676 -3.00646 D47 -1.90886 0.00002 0.00000 0.00335 0.00337 -1.90549 D48 1.24264 -0.00013 0.00000 -0.00617 -0.00615 1.23649 D49 2.26025 0.00042 0.00000 0.01310 0.01309 2.27334 D50 -0.87144 0.00028 0.00000 0.00358 0.00357 -0.86787 D51 -3.10567 -0.00007 0.00000 -0.00408 -0.00408 -3.10975 D52 -0.04007 0.00026 0.00000 0.01080 0.01079 -0.02928 D53 -0.02124 -0.00004 0.00000 -0.00456 -0.00455 -0.02579 D54 3.04436 0.00030 0.00000 0.01032 0.01031 3.05468 D55 0.05996 0.00000 0.00000 -0.00069 -0.00070 0.05926 D56 -3.13017 0.00005 0.00000 0.00050 0.00048 -3.12969 D57 -3.02382 0.00001 0.00000 -0.00004 -0.00005 -3.02387 D58 0.06924 0.00006 0.00000 0.00114 0.00113 0.07037 D59 -3.13339 -0.00019 0.00000 -0.00886 -0.00883 3.14097 D60 -0.05839 0.00016 0.00000 0.00526 0.00527 -0.05312 D61 0.08142 -0.00049 0.00000 -0.02300 -0.02300 0.05842 D62 -3.12677 -0.00013 0.00000 -0.00889 -0.00891 -3.13568 D63 -3.12137 0.00034 0.00000 0.01327 0.01330 -3.10807 D64 0.09330 -0.00002 0.00000 -0.00083 -0.00082 0.09248 D65 0.08756 0.00003 0.00000 -0.00084 -0.00083 0.08673 D66 -2.98096 -0.00034 0.00000 -0.01494 -0.01494 -2.99590 D67 -0.03866 -0.00008 0.00000 -0.00311 -0.00310 -0.04177 D68 3.02642 0.00030 0.00000 0.01165 0.01167 3.03809 D69 3.05255 0.00014 0.00000 0.00435 0.00434 3.05689 D70 -0.03932 0.00007 0.00000 0.00306 0.00305 -0.03627 D71 0.06472 0.00004 0.00000 0.00146 0.00145 0.06617 D72 -3.12323 -0.00008 0.00000 -0.00618 -0.00618 -3.12941 D73 -3.08660 0.00019 0.00000 0.01080 0.01080 -3.07580 D74 0.00863 0.00007 0.00000 0.00316 0.00317 0.01180 D75 0.01005 -0.00015 0.00000 -0.00998 -0.00999 0.00007 D76 3.14095 -0.00010 0.00000 -0.00628 -0.00629 3.13466 D77 -3.12370 -0.00007 0.00000 -0.00373 -0.00373 -3.12743 D78 0.00719 -0.00001 0.00000 -0.00002 -0.00003 0.00717 D79 -3.07853 0.00001 0.00000 0.00039 0.00039 -3.07815 D80 0.06261 0.00001 0.00000 0.00049 0.00049 0.06310 D81 0.07425 -0.00004 0.00000 -0.00346 -0.00346 0.07079 D82 -3.06779 -0.00004 0.00000 -0.00337 -0.00337 -3.07115 D83 -3.13895 -0.00001 0.00000 -0.00036 -0.00036 -3.13931 D84 0.00897 -0.00003 0.00000 -0.00121 -0.00121 0.00776 D85 0.00309 -0.00001 0.00000 -0.00046 -0.00046 0.00263 D86 -3.13218 -0.00003 0.00000 -0.00131 -0.00131 -3.13349 D87 3.13910 0.00001 0.00000 0.00060 0.00060 3.13970 D88 -0.00195 0.00002 0.00000 0.00076 0.00076 -0.00119 D89 -0.00292 0.00001 0.00000 0.00069 0.00069 -0.00223 D90 3.13921 0.00002 0.00000 0.00085 0.00086 3.14007 D91 -0.00106 -0.00000 0.00000 -0.00005 -0.00005 -0.00111 D92 -3.14047 -0.00001 0.00000 -0.00026 -0.00026 -3.14073 D93 3.13431 0.00002 0.00000 0.00080 0.00080 3.13512 D94 -0.00509 0.00001 0.00000 0.00059 0.00059 -0.00450 D95 -0.00117 0.00001 0.00000 0.00033 0.00033 -0.00084 D96 3.14158 -0.00000 0.00000 -0.00006 -0.00006 3.14153 D97 3.13826 0.00001 0.00000 0.00053 0.00053 3.13878 D98 -0.00218 0.00000 0.00000 0.00015 0.00015 -0.00203 D99 0.00133 -0.00000 0.00000 -0.00009 -0.00009 0.00124 D100 -3.14080 -0.00000 0.00000 -0.00022 -0.00022 -3.14102 D101 -3.14143 0.00001 0.00000 0.00029 0.00029 -3.14114 D102 -0.00037 0.00000 0.00000 0.00016 0.00016 -0.00020 D103 0.00074 -0.00001 0.00000 -0.00043 -0.00043 0.00032 D104 -3.14140 -0.00001 0.00000 -0.00059 -0.00059 3.14120 D105 -3.14031 -0.00001 0.00000 -0.00030 -0.00030 -3.14061 D106 0.00073 -0.00001 0.00000 -0.00046 -0.00046 0.00027 Item Value Threshold Converged? Maximum Force 0.005847 0.000002 NO RMS Force 0.000967 0.000001 NO Maximum Displacement 0.171303 0.000006 NO RMS Displacement 0.032493 0.000004 NO Predicted change in Energy=-4.163949D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178807 5.318304 7.733571 2 9 0 -0.392963 7.447716 1.418547 3 9 0 2.994307 10.172470 4.732280 4 8 0 2.675989 5.918186 5.008925 5 1 0 1.725093 5.731275 4.983659 6 7 0 5.240466 6.073237 1.644440 7 7 0 4.970665 8.142953 2.532529 8 7 0 4.759090 7.183387 3.479790 9 7 0 1.849546 7.706381 8.755247 10 7 0 -0.066642 9.171925 15.990008 11 6 0 5.255982 7.425686 1.457452 12 6 0 4.922021 5.960321 2.923681 13 6 0 4.385421 7.541566 4.832443 14 6 0 2.870684 7.323436 5.121127 15 6 0 1.988508 8.116281 4.080625 16 6 0 1.150586 7.422906 3.197746 17 6 0 0.409052 8.135661 2.261896 18 6 0 0.427716 9.537119 2.216822 19 6 0 1.292515 10.188226 3.069704 20 6 0 2.070574 9.508653 3.964240 21 6 0 2.509129 7.831749 6.465967 22 6 0 2.170186 7.106726 7.598108 23 6 0 1.761227 5.480351 9.378292 24 6 0 1.626938 6.823474 9.750226 25 6 0 1.265632 7.307615 11.097215 26 6 0 1.099649 6.424009 12.177460 27 6 0 0.757041 6.897925 13.436513 28 6 0 0.574209 8.276758 13.638711 29 6 0 0.740038 9.169494 12.565697 30 6 0 1.082143 8.685352 11.310941 31 6 0 0.220559 8.769568 14.936485 32 1 0 5.488143 7.891034 0.509207 33 1 0 4.798613 5.045038 3.483187 34 1 0 1.102340 6.341528 3.182532 35 1 0 -0.270084 10.054509 1.561067 36 1 0 2.504405 8.907799 6.596612 37 1 0 1.621432 4.602687 9.992869 38 1 0 1.241627 5.357133 12.045899 39 1 0 0.631881 6.208961 14.264206 40 1 0 0.599538 10.233361 12.721664 41 1 0 1.210914 9.368481 10.480260 42 1 0 4.641207 8.588939 4.975416 43 1 0 4.950814 6.927816 5.537730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.143383 0.000000 3 F 5.765042 5.466142 0.000000 4 O 2.833857 4.964750 4.275136 0.000000 5 H 2.817519 4.488024 4.625830 0.969422 0.000000 6 N 6.857200 5.803081 5.602115 4.233242 4.860573 7 N 6.544001 5.522030 3.586619 4.043224 4.728421 8 N 5.313290 5.555380 3.690231 2.877203 3.684480 9 N 2.618234 7.676127 4.855547 4.232680 4.259273 10 N 9.384093 14.676745 11.709267 11.776801 11.669966 11 C 7.300667 5.649122 4.835752 4.641323 5.269947 12 C 5.574267 5.720736 4.972857 3.065073 3.810029 13 C 4.269495 5.873367 2.977732 2.364035 3.221391 14 C 3.365132 4.937199 2.878103 1.423103 1.966279 15 C 4.605313 3.633874 2.379958 2.483142 2.563808 16 C 5.104928 2.355570 3.648863 2.805602 2.526095 17 C 6.403808 1.351938 4.115207 4.195517 3.862775 18 C 7.162348 2.382512 3.649465 5.093844 4.880883 19 C 6.800979 3.616290 2.379181 4.889562 4.869780 20 C 5.637251 4.098418 1.372524 3.788054 3.927742 21 C 2.834315 5.834901 2.952972 2.410920 2.687738 22 C 1.793566 6.698730 4.276789 2.893498 2.987526 23 C 1.704624 8.477535 6.717283 4.485517 4.401939 24 C 2.576237 8.595729 6.185891 4.939635 4.891083 25 C 4.013147 9.820752 7.190834 6.402101 6.330206 26 C 4.704819 10.910091 8.548181 7.357215 7.254091 27 C 6.086064 12.085374 9.565127 8.698649 8.587719 28 C 6.796902 12.286380 9.422054 9.189862 9.094720 29 C 6.344381 11.336100 8.212801 8.451255 8.383256 30 C 5.033613 10.078053 7.010469 7.064910 7.012449 31 C 8.223620 13.596262 10.667127 10.616777 10.514446 32 H 8.352370 5.967482 5.409114 5.661078 6.232643 33 H 5.000382 6.081782 5.577303 2.756047 3.488390 34 H 4.787246 2.563440 4.545039 2.447714 2.001072 35 H 8.156501 2.613577 4.552664 6.138097 5.863891 36 H 3.779308 6.110559 2.305456 3.389392 3.646813 37 H 2.434585 9.255861 7.783384 5.261400 5.135819 38 H 4.413161 10.953676 8.930194 7.203553 7.088649 39 H 6.770188 12.945878 10.589999 9.482782 9.356914 40 H 7.178646 11.683550 8.340796 9.078476 9.022880 41 H 4.988492 9.400873 6.071751 6.632231 6.611071 42 H 4.936384 6.268698 2.297599 3.316040 4.082895 43 H 3.885392 6.767120 3.873557 2.544369 3.484821 6 7 8 9 10 6 N 0.000000 7 N 2.268307 0.000000 8 N 2.198332 1.364856 0.000000 9 N 8.045438 6.975256 6.047266 0.000000 10 N 15.606492 14.406144 13.555351 7.626360 0.000000 11 C 1.365402 1.323506 2.096535 8.058561 15.574815 12 C 1.323108 2.217938 1.353401 6.818797 14.350263 13 C 3.612541 2.448220 1.448306 4.673994 12.123127 14 C 4.389329 3.432545 2.505928 3.794232 11.409530 15 C 4.547995 3.360145 2.984530 4.694616 12.131423 16 C 4.578371 3.943853 3.627425 5.608450 12.968526 17 C 5.289367 4.569639 4.616591 6.665051 13.775383 18 C 5.957237 4.762537 5.088806 6.937161 13.786892 19 C 5.877995 4.242698 4.605906 6.228582 13.031287 20 C 5.218407 3.510763 3.587432 5.123553 12.218846 21 C 5.813749 4.650585 3.794726 2.385702 9.956808 22 C 6.777970 5.880181 4.865064 1.342150 8.927062 23 C 8.501123 8.015885 6.832265 2.313265 7.789968 24 C 8.906414 8.063292 7.018425 1.348726 6.878831 25 C 10.328501 9.369039 8.381220 2.446381 5.402780 26 C 11.323159 10.533956 9.466659 3.730733 4.842189 27 C 12.642555 11.755917 10.734720 4.874568 3.517082 28 C 13.057259 11.945460 11.041394 5.079374 2.596269 29 C 12.211245 10.936931 10.131689 4.229803 3.518046 30 C 10.842326 9.616409 8.780818 2.842334 4.842533 31 C 14.461954 13.297153 12.424576 6.480098 1.163739 32 H 2.157425 2.103588 3.139530 9.015025 16.497016 33 H 2.152538 3.245062 2.138717 6.601088 14.040031 34 H 4.422872 4.316430 3.764161 5.785870 13.168490 35 H 6.798797 5.662440 6.100608 7.858928 14.457340 36 H 6.328094 4.814997 4.215659 2.555768 9.742481 37 H 9.217168 8.911089 7.676269 3.349128 7.726138 38 H 11.166641 10.591068 9.438537 4.088633 5.640940 39 H 13.435623 12.656920 11.588227 5.837260 3.499355 40 H 12.710222 11.282510 10.583783 4.866273 3.500359 41 H 10.255127 8.877166 8.146826 2.479132 5.659338 42 H 4.217021 2.505024 2.055814 4.781150 11.992704 43 H 3.996487 3.241632 2.082593 4.536126 11.809361 11 12 13 14 15 11 C 0.000000 12 C 2.099679 0.000000 13 C 3.487387 2.536069 0.000000 14 C 4.372941 3.300732 1.557352 0.000000 15 C 4.246687 3.819971 2.576959 1.577810 0.000000 16 C 4.459025 4.054378 3.626357 2.582252 1.400841 17 C 4.964265 5.053409 4.772019 3.859345 2.408906 18 C 5.324185 5.787220 5.146565 4.393572 2.815779 19 C 5.093138 5.574030 4.436003 3.860826 2.408178 20 C 4.557363 4.669494 3.159387 2.598796 1.399636 21 C 5.726719 4.676759 2.504611 1.482464 2.458020 22 C 6.879791 5.544105 3.570049 2.583233 3.664000 23 C 8.873407 7.202985 5.639127 4.769834 5.921576 24 C 9.072085 7.629176 5.684142 4.819276 5.826359 25 C 10.433689 9.054890 7.002513 6.187897 7.099931 26 C 11.541102 10.022872 8.123701 7.330578 8.319411 27 C 12.806908 11.346620 9.359991 8.590354 9.514911 28 C 13.077706 11.793270 9.623732 8.873098 9.663488 29 C 12.117249 10.988915 8.702999 7.960478 8.640855 30 C 10.774922 9.618554 7.361442 6.585400 7.309091 31 C 14.451499 13.202389 10.997533 10.269163 11.018263 32 H 1.081488 3.142902 4.475321 5.333204 5.005319 33 H 3.159157 1.079824 2.867729 3.404534 4.205492 34 H 4.626450 3.847373 3.865348 2.801667 2.177525 35 H 6.120364 6.751077 6.220169 5.476971 3.899504 36 H 6.014881 5.293667 2.918408 2.195774 2.687534 37 H 9.697042 7.918994 6.550316 5.718127 6.887287 38 H 11.511263 9.855150 8.166342 7.380558 8.462642 39 H 13.670248 12.127433 10.238313 9.478934 10.449097 40 H 12.507917 11.530100 9.155244 8.449493 9.004378 41 H 10.077107 9.082387 6.731490 5.971378 6.567190 42 H 3.755952 3.346357 1.087593 2.181164 2.839167 43 H 4.121852 2.787495 1.092606 2.158011 3.508683 16 17 18 19 20 16 C 0.000000 17 C 1.390578 0.000000 18 C 2.440215 1.402307 0.000000 19 C 2.771919 2.376149 1.378124 0.000000 20 C 2.405043 2.746586 2.398596 1.366524 0.000000 21 C 3.562872 4.709235 5.029493 4.309030 3.043514 22 C 4.527994 5.712745 6.156399 5.547286 4.357083 23 C 6.507346 7.715059 8.338002 7.885561 6.755360 24 C 6.597061 7.699361 8.096553 7.487507 6.394110 25 C 7.901147 8.915281 9.194246 8.528749 7.508118 26 C 9.035245 10.085885 10.457402 9.856863 8.826932 27 C 10.259767 11.248339 11.530622 10.889607 9.912882 28 C 10.491664 11.378888 11.492150 10.764459 9.866716 29 C 9.538219 10.360824 10.360111 9.566448 8.710363 30 C 8.211113 9.090678 9.157335 8.379790 7.458475 31 C 11.852275 12.691830 12.744484 11.999257 11.151635 32 H 5.124626 5.378562 5.588692 5.425545 5.121887 33 H 4.363924 5.505611 6.394311 6.238275 5.253330 34 H 1.082561 2.132401 3.405806 3.853049 3.402827 35 H 3.409158 2.152757 1.088408 2.176139 3.398805 36 H 3.948419 4.876111 4.887866 3.943000 2.734706 37 H 7.372179 8.586018 9.286575 8.901497 7.785538 38 H 9.086556 10.204906 10.711932 10.193828 9.123349 39 H 11.144920 12.158012 12.500311 11.899070 10.910872 40 H 9.945216 10.669741 10.529291 9.676910 8.909637 41 H 7.538163 8.348912 8.302183 7.456204 6.573978 42 H 4.087074 5.047750 5.124685 4.171713 2.911444 43 H 4.490252 5.728662 6.188320 5.486763 4.175209 21 22 23 24 25 21 C 0.000000 22 C 1.386464 0.000000 23 C 3.817076 2.445690 0.000000 24 C 3.547004 2.237624 1.400124 0.000000 25 C 4.823843 3.619713 2.557186 1.476249 0.000000 26 C 6.048928 4.752118 3.027130 2.515765 1.405433 27 C 7.247782 6.010620 4.414415 3.788268 2.428750 28 C 7.442460 6.356493 5.232597 4.282591 2.806512 29 C 6.490451 5.565723 4.981179 3.770580 2.428844 30 C 5.122373 4.178639 3.803724 2.489823 1.406238 31 C 8.824213 7.772893 6.639737 5.715108 4.239042 32 H 6.660408 7.866162 9.917761 10.071992 11.413846 33 H 4.680221 5.300166 6.645862 7.245560 8.693367 34 H 3.870499 4.606857 6.289929 6.606216 7.975098 35 H 6.059928 7.147741 9.282142 9.005587 10.042009 36 H 1.083962 2.087716 4.476322 3.880675 4.934630 37 H 4.863526 3.508023 1.080528 2.234011 2.943265 38 H 6.234254 4.868896 2.720531 2.751134 2.169092 39 H 8.183522 6.899944 5.067391 4.663023 3.411527 40 H 6.967642 6.204322 5.926108 4.638138 3.412112 41 H 4.490151 3.787155 4.078570 2.680128 2.151928 42 H 2.709397 3.896332 6.110885 5.916205 7.107229 43 H 2.764153 3.465408 5.197936 5.366951 6.680770 26 27 28 29 30 26 C 0.000000 27 C 1.388232 0.000000 28 C 2.417441 1.405522 0.000000 29 C 2.796021 2.432824 1.405644 0.000000 30 C 2.421741 2.796183 2.417325 1.387747 0.000000 31 C 3.726481 2.457799 1.432531 2.459763 3.727464 32 H 12.552258 13.801624 14.024244 13.020673 11.692786 33 H 9.548523 10.901201 11.464043 10.769176 9.398817 34 H 8.995307 10.274869 10.646865 9.806755 8.459608 35 H 11.303296 12.330661 12.236940 11.086274 9.937965 36 H 6.268048 7.340103 7.329054 6.229884 4.929220 37 H 2.891697 4.227762 5.280875 5.315264 4.323922 38 H 1.084293 2.131355 3.392155 3.880191 3.412131 39 H 2.149316 1.084165 2.161101 3.414877 3.880338 40 H 3.880391 3.414813 2.160998 1.084380 2.149274 41 H 3.400409 3.879314 3.401921 2.147177 1.083180 42 H 8.312580 9.462369 9.575521 8.553860 7.267400 43 H 7.692289 8.943120 9.305924 8.494002 7.168369 31 32 33 34 35 31 C 0.000000 32 H 15.383940 0.000000 33 H 12.884437 4.173692 0.000000 34 H 12.034464 5.364970 3.928577 0.000000 35 H 13.445951 6.240530 7.381127 4.277724 0.000000 36 H 8.648037 6.855145 5.466052 4.495272 5.862545 37 H 6.615488 10.756604 7.257142 7.047958 10.217410 38 H 4.587241 12.551845 9.277369 8.918952 11.588024 39 H 2.679151 14.683755 11.616658 11.092448 13.303064 40 H 2.681743 13.361477 11.397385 10.314758 11.195854 41 H 4.604068 10.949861 8.973448 7.901334 9.067303 42 H 10.899433 4.599065 3.848475 4.559481 6.158445 43 H 10.681945 5.148063 2.790908 4.549883 7.269650 36 37 38 39 40 36 H 0.000000 37 H 5.554115 0.000000 38 H 6.625448 2.219994 0.000000 39 H 8.341587 4.669438 2.453220 0.000000 40 H 6.549954 6.339960 4.964528 4.310021 0.000000 41 H 4.119232 4.808209 4.306168 4.963476 2.479050 42 H 2.701086 7.084072 8.484895 10.393296 8.890645 43 H 3.320614 6.028206 7.653847 9.763264 9.026026 41 42 43 41 H 0.000000 42 H 6.532832 0.000000 43 H 6.661253 1.780837 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): 0.3090224 0.0577143 0.0546155 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 2786.9879109709 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-56841.chk" B after Tr= -0.036498 0.013526 -0.007723 Rot= 0.999999 -0.000162 -0.000072 0.001271 Ang= -0.15 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= 37701075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2816. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3391 2722. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2816. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 3338 1782. Error on total polarization charges = 0.00848 SCF Done: E(RB3LYP) = -1754.74478112 A.U. after 13 cycles NFock= 13 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 0.000059185 0.001222170 0.001422180 2 9 -0.000967442 -0.000674349 -0.000778443 3 9 0.000794851 0.001168392 0.002098471 4 8 -0.000190374 0.001661358 0.000725743 5 1 0.000489555 -0.000057132 0.000228849 6 7 0.000438052 -0.000857239 -0.000934126 7 7 0.000054238 0.001204098 0.000855491 8 7 0.000414857 0.000088914 -0.002267832 9 7 -0.000393260 -0.000606654 0.001591588 10 7 -0.000017789 -0.000074351 0.000066599 11 6 -0.000609512 -0.001236208 0.001699807 12 6 -0.000090397 0.000683002 0.000271815 13 6 0.000652450 0.000186086 0.001080064 14 6 -0.000419489 -0.001708467 -0.001689843 15 6 0.001443108 0.000192946 0.001532882 16 6 -0.000330588 -0.000058502 -0.000271113 17 6 0.000973098 0.001851123 0.000575050 18 6 -0.000431232 -0.003484554 -0.000170409 19 6 0.001124574 0.004769662 0.000572096 20 6 -0.003089584 -0.003912923 -0.002049786 21 6 -0.000139428 0.000198962 0.000004614 22 6 0.000084670 -0.000962057 -0.001686141 23 6 -0.000064281 -0.001465814 -0.001964711 24 6 0.000285759 0.002364003 0.000133680 25 6 -0.000044163 -0.000000800 0.000169289 26 6 0.000101729 -0.000168693 -0.000395035 27 6 -0.000124448 0.000326414 0.000416073 28 6 0.000093050 -0.000464889 -0.000244701 29 6 -0.000122889 0.000247196 0.000339788 30 6 0.000158554 -0.000502158 -0.000372557 31 6 -0.000017183 0.000261491 0.000069548 32 1 -0.000077471 -0.000033311 0.000165185 33 1 0.000029783 -0.000012796 -0.000171819 34 1 -0.000338897 0.000125724 -0.000243831 35 1 -0.000085193 -0.000032973 -0.000097071 36 1 0.000268155 0.000423039 -0.000296477 37 1 0.000004905 -0.000018947 0.000024661 38 1 -0.000029465 0.000073854 0.000041206 39 1 0.000002498 0.000041490 -0.000025811 40 1 0.000012822 -0.000081946 -0.000007020 41 1 -0.000004992 0.000064237 -0.000011647 42 1 0.000038092 -0.000564534 -0.000155151 43 1 0.000064094 -0.000174868 -0.000251153 ------------------------------------------------------------------- Cartesian Forces: Max 0.004769662 RMS 0.001019343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002757055 RMS 0.000557565 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.49D-04 DEPred=-4.16D-04 R= 8.38D-01 TightC=F SS= 1.41D+00 RLast= 1.59D-01 DXNew= 5.0454D-01 4.7678D-01 Trust test= 8.38D-01 RLast= 1.59D-01 DXMaxT set to 4.77D-01 ITU= 1 0 Eigenvalues --- 0.00230 0.00439 0.00998 0.01077 0.01079 Eigenvalues --- 0.01311 0.01371 0.01451 0.01505 0.01605 Eigenvalues --- 0.01649 0.01654 0.01732 0.01759 0.01858 Eigenvalues --- 0.01947 0.01986 0.02021 0.02021 0.02085 Eigenvalues --- 0.02093 0.02118 0.02129 0.02130 0.02139 Eigenvalues --- 0.02145 0.02162 0.02166 0.02179 0.02200 Eigenvalues --- 0.02245 0.02251 0.02381 0.02404 0.02430 Eigenvalues --- 0.02462 0.02519 0.04221 0.05423 0.05515 Eigenvalues --- 0.06765 0.07555 0.09451 0.12450 0.12944 Eigenvalues --- 0.15979 0.15984 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16075 Eigenvalues --- 0.16580 0.17306 0.18769 0.22002 0.22013 Eigenvalues --- 0.22125 0.22969 0.23475 0.23566 0.23649 Eigenvalues --- 0.23801 0.24083 0.24613 0.24962 0.24968 Eigenvalues --- 0.24982 0.24987 0.24990 0.24999 0.24999 Eigenvalues --- 0.25000 0.25440 0.26174 0.26778 0.27955 Eigenvalues --- 0.33007 0.34267 0.34358 0.34996 0.34998 Eigenvalues --- 0.35019 0.35338 0.35381 0.35398 0.35518 Eigenvalues --- 0.35571 0.35621 0.35806 0.35875 0.35933 Eigenvalues --- 0.38584 0.40541 0.41135 0.41552 0.41882 Eigenvalues --- 0.42252 0.42972 0.43800 0.44777 0.44826 Eigenvalues --- 0.45680 0.45820 0.46079 0.46295 0.47275 Eigenvalues --- 0.47673 0.48181 0.50155 0.50480 0.51078 Eigenvalues --- 0.52420 0.52876 0.52999 0.54616 0.55207 Eigenvalues --- 0.58163 0.61546 1.25583 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.38750849D-03. DidBck=T Rises=F RFO-DIIS coefs: -0.61286 1.61286 Iteration 1 RMS(Cart)= 0.09882108 RMS(Int)= 0.00533594 Iteration 2 RMS(Cart)= 0.00936689 RMS(Int)= 0.00005390 Iteration 3 RMS(Cart)= 0.00007434 RMS(Int)= 0.00004097 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38935 -0.00097 0.00857 -0.02172 -0.01315 3.37620 R2 3.22127 -0.00135 0.01807 -0.04261 -0.02454 3.19673 R3 2.55479 0.00140 -0.00972 0.02331 0.01358 2.56837 R4 2.59369 0.00227 -0.01171 0.02928 0.01757 2.61126 R5 1.83194 -0.00048 0.00820 -0.01856 -0.01036 1.82158 R6 2.68928 -0.00170 0.00372 -0.01163 -0.00791 2.68137 R7 2.58024 -0.00011 -0.00084 0.00165 0.00081 2.58105 R8 2.50031 -0.00040 -0.00918 0.01934 0.01016 2.51047 R9 2.57920 -0.00112 -0.00210 0.00264 0.00054 2.57974 R10 2.50106 0.00020 -0.00106 0.00258 0.00152 2.50258 R11 2.55756 -0.00009 0.00789 -0.01725 -0.00936 2.54820 R12 2.73690 0.00044 -0.00548 0.01285 0.00737 2.74427 R13 2.53630 0.00118 -0.00267 0.00768 0.00500 2.54130 R14 2.54872 -0.00087 0.00505 -0.01231 -0.00726 2.54146 R15 2.19915 0.00004 -0.00103 0.00227 0.00124 2.20038 R16 2.04372 -0.00018 0.00031 -0.00111 -0.00080 2.04292 R17 2.04057 -0.00008 0.00199 -0.00450 -0.00252 2.03806 R18 2.94297 0.00074 0.00026 0.00184 0.00210 2.94507 R19 2.05525 -0.00055 0.00206 -0.00586 -0.00379 2.05146 R20 2.06473 -0.00003 0.00484 -0.01056 -0.00572 2.05901 R21 2.98163 -0.00029 -0.00147 0.00216 0.00070 2.98233 R22 2.80145 -0.00038 0.00077 -0.00265 -0.00188 2.79957 R23 2.64721 0.00045 0.00255 -0.00476 -0.00224 2.64496 R24 2.64493 -0.00048 -0.00173 0.00284 0.00116 2.64609 R25 2.62781 -0.00019 0.00158 -0.00388 -0.00238 2.62544 R26 2.04574 -0.00011 0.00159 -0.00371 -0.00212 2.04363 R27 2.64998 -0.00114 -0.00107 0.00010 -0.00101 2.64896 R28 2.60428 0.00197 -0.01191 0.02936 0.01747 2.62175 R29 2.05679 0.00010 -0.00001 0.00027 0.00026 2.05705 R30 2.58236 0.00099 -0.00443 0.01136 0.00701 2.58937 R31 2.62004 -0.00048 0.00518 -0.01212 -0.00693 2.61310 R32 2.04839 0.00038 0.00005 0.00085 0.00089 2.04928 R33 2.64585 0.00134 -0.00893 0.02186 0.01293 2.65878 R34 2.04190 0.00003 0.00155 -0.00328 -0.00173 2.04017 R35 2.78971 -0.00005 0.00018 -0.00053 -0.00034 2.78936 R36 2.65588 -0.00001 -0.00129 0.00278 0.00149 2.65737 R37 2.65740 -0.00031 -0.00222 0.00420 0.00198 2.65938 R38 2.62338 0.00037 0.00156 -0.00269 -0.00113 2.62225 R39 2.04902 -0.00008 0.00353 -0.00785 -0.00432 2.04470 R40 2.65605 -0.00026 -0.00148 0.00269 0.00121 2.65726 R41 2.04877 -0.00005 0.00248 -0.00548 -0.00300 2.04578 R42 2.65628 -0.00004 -0.00130 0.00273 0.00143 2.65771 R43 2.70709 0.00020 0.00207 -0.00405 -0.00198 2.70511 R44 2.62246 0.00031 0.00263 -0.00512 -0.00249 2.61997 R45 2.04918 -0.00008 0.00217 -0.00490 -0.00273 2.04645 R46 2.04691 0.00005 0.00219 -0.00461 -0.00243 2.04449 A1 1.54770 0.00044 0.00031 0.00067 0.00100 1.54870 A2 1.90354 0.00025 -0.01837 0.04093 0.02255 1.92609 A3 1.79228 -0.00127 -0.00791 0.01254 0.00463 1.79690 A4 1.78868 -0.00136 -0.01040 0.01743 0.00703 1.79571 A5 1.90870 0.00083 0.00200 -0.00164 0.00037 1.90906 A6 2.11101 -0.00018 -0.00818 0.01716 0.00898 2.11999 A7 2.26310 -0.00064 0.00611 -0.01534 -0.00923 2.25387 A8 1.96382 0.00008 0.00631 -0.01310 -0.00676 1.95705 A9 2.00767 0.00150 0.01318 -0.02264 -0.00946 1.99822 A10 2.15163 -0.00070 -0.00700 0.01246 0.00546 2.15709 A11 2.12387 -0.00080 -0.00619 0.01018 0.00399 2.12786 A12 1.92743 0.00031 0.00312 -0.00568 -0.00256 1.92488 A13 2.21531 -0.00031 -0.00594 0.01141 0.00547 2.22078 A14 2.14044 0.00000 0.00281 -0.00572 -0.00292 2.13752 A15 1.97081 -0.00006 0.00931 -0.02055 -0.01124 1.95957 A16 1.87576 -0.00003 -0.00577 0.01282 0.00707 1.88283 A17 1.90757 -0.00021 0.00080 -0.00476 -0.00398 1.90360 A18 1.91693 0.00021 -0.00278 0.00861 0.00583 1.92277 A19 1.88071 0.00007 -0.00394 0.00828 0.00430 1.88501 A20 1.91176 0.00002 0.00242 -0.00445 -0.00204 1.90972 A21 1.83046 -0.00085 -0.00128 0.00037 -0.00093 1.82953 A22 1.94734 0.00051 -0.00894 0.02372 0.01478 1.96212 A23 1.95707 0.00041 -0.01217 0.02555 0.01340 1.97047 A24 1.92964 0.00130 0.00370 0.00041 0.00395 1.93359 A25 1.93622 0.00012 0.01601 -0.03537 -0.01938 1.91685 A26 1.86458 -0.00139 0.00282 -0.01469 -0.01190 1.85269 A27 2.09594 0.00094 0.00178 -0.00012 0.00158 2.09753 A28 2.11992 -0.00031 -0.00581 0.01190 0.00600 2.12593 A29 2.06584 -0.00061 0.00409 -0.01075 -0.00671 2.05913 A30 2.08222 -0.00017 0.00719 -0.01680 -0.00972 2.07250 A31 2.12933 0.00050 -0.00050 0.00372 0.00325 2.13258 A32 2.07006 -0.00034 -0.00805 0.01537 0.00736 2.07742 A33 2.06615 -0.00018 0.00538 -0.01235 -0.00692 2.05923 A34 2.09024 -0.00028 -0.00181 0.00283 0.00107 2.09131 A35 2.12561 0.00045 -0.00474 0.01140 0.00655 2.13216 A36 2.04950 0.00111 -0.01616 0.03935 0.02321 2.07272 A37 2.07820 -0.00065 0.00805 -0.02058 -0.01252 2.06568 A38 2.15387 -0.00047 0.00669 -0.01665 -0.00995 2.14392 A39 2.12640 -0.00276 0.03623 -0.08732 -0.05091 2.07549 A40 2.06470 -0.00106 0.01178 -0.02895 -0.01739 2.04731 A41 2.10480 -0.00089 0.01488 -0.03504 -0.02037 2.08443 A42 2.11270 0.00199 -0.02676 0.06537 0.03862 2.15132 A43 2.24092 -0.00032 -0.00203 0.00309 0.00105 2.24197 A44 2.03844 -0.00026 0.00231 -0.00665 -0.00434 2.03409 A45 2.00383 0.00058 -0.00033 0.00357 0.00323 2.00707 A46 1.96226 -0.00022 -0.00519 0.01055 0.00537 1.96762 A47 2.19189 -0.00032 -0.00122 0.00141 0.00018 2.19207 A48 2.12795 0.00055 0.00687 -0.01299 -0.00614 2.12181 A49 1.95088 0.00008 -0.00307 0.00673 0.00369 1.95457 A50 2.09817 -0.00003 0.00479 -0.01028 -0.00550 2.09267 A51 2.23405 -0.00004 -0.00162 0.00346 0.00183 2.23589 A52 2.00003 -0.00038 0.00168 -0.00498 -0.00328 1.99675 A53 2.09305 0.00044 -0.00569 0.01382 0.00813 2.10117 A54 2.19009 -0.00006 0.00396 -0.00880 -0.00484 2.18525 A55 2.12238 0.00012 0.00676 -0.01417 -0.00741 2.11497 A56 2.08509 -0.00015 -0.00199 0.00379 0.00180 2.08688 A57 2.07571 0.00002 -0.00477 0.01038 0.00561 2.08133 A58 2.10786 -0.00003 0.00305 -0.00668 -0.00363 2.10423 A59 2.10585 0.00005 -0.00458 0.01012 0.00554 2.11139 A60 2.06946 -0.00002 0.00152 -0.00343 -0.00190 2.06756 A61 2.09148 -0.00003 0.00343 -0.00749 -0.00406 2.08743 A62 2.09896 0.00003 0.00293 -0.00619 -0.00325 2.09571 A63 2.09274 -0.00000 -0.00636 0.01367 0.00731 2.10005 A64 2.09195 0.00004 -0.00789 0.01719 0.00930 2.10126 A65 2.09430 0.00005 0.00305 -0.00642 -0.00337 2.09093 A66 2.09693 -0.00009 0.00484 -0.01077 -0.00593 2.09100 A67 2.09176 -0.00002 0.00578 -0.01259 -0.00681 2.08496 A68 2.09210 0.00001 -0.00678 0.01466 0.00788 2.09998 A69 2.09932 0.00002 0.00100 -0.00207 -0.00107 2.09825 A70 2.10759 0.00001 0.00039 -0.00081 -0.00042 2.10717 A71 2.07810 0.00004 -0.00620 0.01358 0.00738 2.08548 A72 2.09750 -0.00005 0.00580 -0.01276 -0.00696 2.09054 A73 3.14344 -0.00021 -0.00555 0.00105 -0.00450 3.13894 A74 3.14171 -0.00002 -0.00057 0.00022 -0.00035 3.14136 D1 -0.01193 0.00023 0.01282 -0.01246 0.00037 -0.01156 D2 3.08010 0.00022 0.02439 -0.03625 -0.01186 3.06824 D3 0.00646 -0.00026 -0.01567 0.01678 0.00112 0.00759 D4 3.13520 -0.00004 -0.00649 0.00973 0.00322 3.13842 D5 -2.92620 -0.00063 -0.00149 -0.01013 -0.01162 -2.93782 D6 -0.83666 0.00069 -0.00256 0.00319 0.00056 -0.83610 D7 1.25425 -0.00046 -0.01338 0.01846 0.00515 1.25940 D8 0.00095 0.00011 0.00355 -0.00334 0.00021 0.00115 D9 3.13626 0.00003 0.00172 -0.00283 -0.00112 3.13514 D10 -0.00386 -0.00005 -0.00220 0.00300 0.00079 -0.00307 D11 3.13683 -0.00003 -0.00694 0.01325 0.00631 -3.14004 D12 -0.00454 0.00008 0.00171 -0.00023 0.00150 -0.00304 D13 -3.11948 0.00005 0.00367 -0.00644 -0.00279 -3.12227 D14 0.00223 -0.00012 -0.00330 0.00222 -0.00108 0.00116 D15 -3.13318 -0.00004 -0.00149 0.00171 0.00022 -3.13297 D16 0.00555 -0.00001 0.00040 -0.00194 -0.00153 0.00402 D17 -3.13519 -0.00003 0.00493 -0.01168 -0.00674 3.14125 D18 3.11745 0.00003 -0.00209 0.00567 0.00357 3.12102 D19 -0.02329 0.00002 0.00244 -0.00408 -0.00164 -0.02493 D20 1.79758 0.00015 -0.00015 0.00512 0.00495 1.80253 D21 -0.31920 -0.00006 0.00149 -0.00161 -0.00012 -0.31932 D22 -2.39253 0.00005 0.00146 -0.00100 0.00048 -2.39205 D23 -1.31135 0.00009 0.00239 -0.00289 -0.00052 -1.31186 D24 2.85506 -0.00013 0.00403 -0.00962 -0.00559 2.84947 D25 0.78173 -0.00001 0.00401 -0.00901 -0.00499 0.77674 D26 0.01425 -0.00013 -0.00620 0.00430 -0.00189 0.01236 D27 -3.07985 -0.00009 -0.01708 0.02666 0.00959 -3.07025 D28 -0.00946 -0.00007 -0.00614 0.00899 0.00285 -0.00662 D29 3.13870 0.00002 -0.00060 0.00327 0.00268 3.14139 D30 1.12660 0.00013 0.00337 -0.00607 -0.00272 1.12389 D31 -0.97472 -0.00066 0.01283 -0.03477 -0.02195 -0.99667 D32 -3.04009 0.00017 -0.00333 0.00562 0.00232 -3.03777 D33 -3.06329 0.00021 0.00024 0.00264 0.00285 -3.06044 D34 1.11857 -0.00058 0.00970 -0.02605 -0.01638 1.10219 D35 -0.94680 0.00024 -0.00647 0.01433 0.00789 -0.93891 D36 -0.98183 0.00039 -0.00075 0.00708 0.00632 -0.97551 D37 -3.08316 -0.00040 0.00871 -0.02161 -0.01291 -3.09607 D38 1.13466 0.00043 -0.00746 0.01877 0.01136 1.14601 D39 -0.00114 -0.00070 -0.09592 -0.05370 -0.14965 -0.15078 D40 -3.08328 -0.00107 -0.09705 -0.07389 -0.17102 3.02889 D41 2.02882 -0.00063 -0.10068 -0.03842 -0.13904 1.88978 D42 -1.05332 -0.00100 -0.10181 -0.05861 -0.16041 -1.21373 D43 -2.14580 -0.00059 -0.07729 -0.09018 -0.16742 -2.31323 D44 1.05524 -0.00096 -0.07841 -0.11037 -0.18879 0.86645 D45 0.13475 -0.00039 -0.00445 -0.00551 -0.00997 0.12478 D46 -3.00646 -0.00034 0.01090 -0.03338 -0.02248 -3.02893 D47 -1.90549 0.00034 -0.00544 0.00079 -0.00456 -1.91004 D48 1.23649 0.00039 0.00991 -0.02708 -0.01707 1.21942 D49 2.27334 -0.00044 -0.02111 0.02988 0.00867 2.28201 D50 -0.86787 -0.00039 -0.00576 0.00201 -0.00384 -0.87171 D51 -3.10975 0.00001 0.00658 -0.01768 -0.01114 -3.12089 D52 -0.02928 -0.00009 -0.01740 0.02730 0.00988 -0.01940 D53 -0.02579 0.00037 0.00735 0.00265 0.00984 -0.01595 D54 3.05468 0.00027 -0.01663 0.04762 0.03086 3.08554 D55 0.05926 -0.00067 0.00112 -0.02319 -0.02214 0.03712 D56 -3.12969 0.00013 -0.00078 0.00903 0.00816 -3.12152 D57 -3.02387 -0.00108 0.00008 -0.04338 -0.04332 -3.06719 D58 0.07037 -0.00028 -0.00182 -0.01116 -0.01302 0.05735 D59 3.14097 -0.00000 0.01423 -0.03097 -0.01679 3.12418 D60 -0.05312 -0.00011 -0.00850 0.01070 0.00210 -0.05102 D61 0.05842 0.00006 0.03710 -0.07406 -0.03701 0.02140 D62 -3.13568 -0.00004 0.01436 -0.03238 -0.01812 3.12938 D63 -3.10807 -0.00023 -0.02144 0.03244 0.01093 -3.09714 D64 0.09248 -0.00007 0.00132 -0.00566 -0.00438 0.08811 D65 0.08673 -0.00013 0.00133 -0.00935 -0.00807 0.07867 D66 -2.99590 0.00004 0.02409 -0.04746 -0.02337 -3.01927 D67 -0.04177 0.00020 0.00500 -0.00052 0.00449 -0.03728 D68 3.03809 0.00002 -0.01883 0.03936 0.02050 3.05859 D69 3.05689 0.00080 -0.00700 0.04426 0.03718 3.09407 D70 -0.03627 -0.00001 -0.00493 0.01105 0.00614 -0.03013 D71 0.06617 0.00005 -0.00234 0.00682 0.00446 0.07063 D72 -3.12941 0.00001 0.00997 -0.01842 -0.00846 -3.13787 D73 -3.07580 0.00000 -0.01742 0.03422 0.01680 -3.05900 D74 0.01180 -0.00004 -0.00511 0.00898 0.00389 0.01569 D75 0.00007 0.00025 0.01610 -0.01858 -0.00248 -0.00241 D76 3.13466 0.00016 0.01014 -0.01240 -0.00225 3.13241 D77 -3.12743 0.00002 0.00601 -0.01072 -0.00472 -3.13215 D78 0.00717 -0.00008 0.00005 -0.00454 -0.00449 0.00268 D79 -3.07815 -0.00007 -0.00063 -0.00280 -0.00343 -3.08157 D80 0.06310 -0.00006 -0.00079 -0.00218 -0.00297 0.06013 D81 0.07079 0.00003 0.00559 -0.00921 -0.00362 0.06716 D82 -3.07115 0.00004 0.00543 -0.00859 -0.00317 -3.07432 D83 -3.13931 0.00000 0.00058 -0.00105 -0.00047 -3.13978 D84 0.00776 -0.00000 0.00195 -0.00400 -0.00205 0.00571 D85 0.00263 -0.00000 0.00074 -0.00166 -0.00092 0.00171 D86 -3.13349 -0.00001 0.00211 -0.00462 -0.00250 -3.13599 D87 3.13970 -0.00001 -0.00097 0.00167 0.00070 3.14041 D88 -0.00119 -0.00000 -0.00123 0.00237 0.00114 -0.00004 D89 -0.00223 -0.00000 -0.00112 0.00227 0.00115 -0.00108 D90 3.14007 0.00000 -0.00138 0.00297 0.00159 -3.14153 D91 -0.00111 0.00000 0.00008 0.00001 0.00008 -0.00103 D92 -3.14073 0.00000 0.00042 -0.00080 -0.00038 -3.14111 D93 3.13512 0.00001 -0.00129 0.00294 0.00165 3.13676 D94 -0.00450 0.00000 -0.00095 0.00213 0.00118 -0.00332 D95 -0.00084 0.00000 -0.00053 0.00109 0.00056 -0.00028 D96 3.14153 0.00000 0.00009 -0.00016 -0.00008 3.14145 D97 3.13878 0.00000 -0.00085 0.00187 0.00101 3.13980 D98 -0.00203 0.00000 -0.00024 0.00062 0.00038 -0.00165 D99 0.00124 -0.00000 0.00015 -0.00049 -0.00034 0.00090 D100 -3.14102 -0.00000 0.00035 -0.00073 -0.00037 -3.14139 D101 -3.14114 -0.00000 -0.00047 0.00077 0.00030 -3.14084 D102 -0.00020 -0.00000 -0.00027 0.00053 0.00026 0.00006 D103 0.00032 0.00001 0.00069 -0.00121 -0.00052 -0.00021 D104 3.14120 0.00000 0.00095 -0.00191 -0.00096 3.14024 D105 -3.14061 0.00000 0.00048 -0.00097 -0.00049 -3.14110 D106 0.00027 -0.00000 0.00074 -0.00167 -0.00093 -0.00066 Item Value Threshold Converged? Maximum Force 0.002757 0.000002 NO RMS Force 0.000558 0.000001 NO Maximum Displacement 0.635938 0.000006 NO RMS Displacement 0.102830 0.000004 NO Predicted change in Energy=-8.144195D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.149857 5.321205 7.738404 2 9 0 -0.131488 7.507102 1.174766 3 9 0 2.657783 10.155847 5.054118 4 8 0 2.659140 5.891676 4.994964 5 1 0 1.719672 5.677872 4.965484 6 7 0 5.235269 6.031162 1.668659 7 7 0 4.962694 8.104581 2.532078 8 7 0 4.741825 7.156743 3.489379 9 7 0 1.839633 7.720499 8.740800 10 7 0 -0.007824 9.173666 15.996155 11 6 0 5.255136 7.381133 1.462079 12 6 0 4.906753 5.931052 2.951986 13 6 0 4.361299 7.520545 4.842802 14 6 0 2.842850 7.293887 5.110660 15 6 0 1.965136 8.103153 4.078500 16 6 0 1.267071 7.430523 3.068895 17 6 0 0.523494 8.174376 2.161156 18 6 0 0.402006 9.567364 2.260064 19 6 0 1.122233 10.232142 3.241971 20 6 0 1.892011 9.501172 4.108382 21 6 0 2.486091 7.813338 6.451421 22 6 0 2.145357 7.101362 7.586813 23 6 0 1.753649 5.496958 9.373569 24 6 0 1.624107 6.848666 9.741882 25 6 0 1.275199 7.333152 11.091812 26 6 0 1.116510 6.440908 12.167066 27 6 0 0.786252 6.910157 13.430502 28 6 0 0.610557 8.290255 13.634854 29 6 0 0.767938 9.193219 12.568153 30 6 0 1.097281 8.711933 11.310344 31 6 0 0.269655 8.779014 14.936407 32 1 0 5.494952 7.837336 0.511778 33 1 0 4.782669 5.026008 3.525262 34 1 0 1.317122 6.356687 2.951068 35 1 0 -0.286969 10.075266 1.587549 36 1 0 2.500425 8.890807 6.573285 37 1 0 1.622221 4.622211 9.992526 38 1 0 1.251782 5.375971 12.031591 39 1 0 0.666461 6.216248 14.252764 40 1 0 0.632532 10.255861 12.726908 41 1 0 1.218377 9.401829 10.485797 42 1 0 4.615583 8.565471 4.991015 43 1 0 4.922698 6.907640 5.547331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.284505 0.000000 3 F 5.553120 5.463080 0.000000 4 O 2.848029 4.999111 4.264581 0.000000 5 H 2.828667 4.598088 4.576043 0.963940 0.000000 6 N 6.845846 5.587881 5.926026 4.209538 4.832524 7 N 6.539500 5.305654 3.985096 4.033500 4.725207 8 N 5.304876 5.406419 3.973193 2.864395 3.674147 9 N 2.618711 7.821490 4.493541 4.248231 4.294151 10 N 9.364160 14.915304 11.304792 11.786024 11.699596 11 C 7.299199 5.395751 5.229533 4.630222 5.260651 12 C 5.557174 5.570127 5.227400 3.037610 3.778328 13 C 4.255829 5.799982 3.145065 2.360871 3.223149 14 C 3.358087 4.937955 2.868495 1.418918 1.973350 15 C 4.600897 3.630809 2.375950 2.492424 2.594029 16 C 5.199313 2.355748 3.647270 2.831192 2.621772 17 C 6.472351 1.359125 4.104954 4.219261 3.940511 18 C 7.148220 2.388967 3.638898 5.107349 4.917691 19 C 6.737301 3.642937 2.376471 4.926937 4.905998 20 C 5.542172 4.083743 1.381819 3.795125 3.921983 21 C 2.824907 5.898185 2.732999 2.417436 2.712125 22 C 1.786606 6.816376 4.000875 2.906027 3.013121 23 C 1.691637 8.649554 6.417192 4.488641 4.411927 24 C 2.573611 8.769899 5.829328 4.951803 4.918727 25 C 4.007282 10.017825 6.806827 6.415973 6.361558 26 C 4.683438 11.114177 8.171311 7.356657 7.266968 27 C 6.064995 12.304537 9.176107 8.700765 8.605018 28 C 6.778851 12.506708 9.016685 9.197693 9.122098 29 C 6.342607 11.552541 7.807617 8.475259 8.429949 30 C 5.036239 10.280634 6.607604 7.090647 7.060464 31 C 8.203831 13.826114 10.259555 10.624436 10.542246 32 H 8.351329 5.674982 5.835912 5.650343 6.225072 33 H 4.976887 5.985782 5.759147 2.723744 3.446899 34 H 4.968325 2.564600 4.544646 2.488927 2.163494 35 H 8.146916 2.605769 4.549194 6.147557 5.896960 36 H 3.771268 6.163247 1.983168 3.392797 3.676623 37 H 2.418276 9.441979 7.488751 5.259503 5.137613 38 H 4.386456 11.150148 8.573750 7.194493 7.088014 39 H 6.740805 13.165753 10.202984 9.475388 9.362301 40 H 7.179016 11.899217 7.936205 9.106931 9.076319 41 H 5.006727 9.597261 5.669530 6.674295 6.677800 42 H 4.914591 6.182118 2.523145 3.313135 4.089643 43 H 3.873787 6.709953 3.990481 2.541848 3.479979 6 7 8 9 10 6 N 0.000000 7 N 2.262489 0.000000 8 N 2.196689 1.365140 0.000000 9 N 8.024922 6.960550 6.026438 0.000000 10 N 15.576986 14.392025 13.529471 7.626597 0.000000 11 C 1.365830 1.324310 2.103279 8.047397 15.561211 12 C 1.328485 2.214426 1.348447 6.791149 14.311463 13 C 3.613484 2.458093 1.452207 4.646844 12.092119 14 C 4.377844 3.435120 2.500693 3.790297 11.408502 15 C 4.560071 3.372948 2.992116 4.679660 12.127204 16 C 4.434577 3.794754 3.510795 5.708101 13.106410 17 C 5.199687 4.455216 4.538069 6.725320 13.881213 18 C 6.017883 4.797249 5.114327 6.890400 13.747842 19 C 6.086100 4.447427 4.756126 6.087703 12.847826 20 C 5.400981 3.723479 3.741785 4.963148 12.043081 21 C 5.797322 4.645389 3.780628 2.380710 9.958517 22 C 6.761467 5.873175 4.851152 1.344798 8.924554 23 C 8.471876 7.993977 6.804981 2.313423 7.776864 24 C 8.881764 8.043927 6.993488 1.344883 6.869116 25 C 10.304036 9.352100 8.357369 2.448650 5.393164 26 C 11.284885 10.506852 9.431733 3.728212 4.836736 27 C 12.605845 11.732219 10.702023 4.874380 3.512350 28 C 13.026177 11.926744 11.012851 5.078092 2.595873 29 C 12.196500 10.931784 10.117467 4.238640 3.514739 30 C 10.829200 9.610841 8.767486 2.852471 4.836453 31 C 14.430563 13.279565 12.396230 6.478490 1.164393 32 H 2.160572 2.106260 3.145873 9.005098 16.487336 33 H 2.159202 3.239820 2.131428 6.566854 13.988391 34 H 4.135507 4.064589 3.557873 5.971096 13.411381 35 H 6.845179 5.686361 6.117476 7.825367 14.439486 36 H 6.301769 4.797111 4.188237 2.550370 9.755091 37 H 9.182920 8.885041 7.645044 3.348653 7.708201 38 H 11.121502 10.557317 9.397922 4.083098 5.632660 39 H 13.389098 12.625288 11.547449 5.832740 3.498628 40 H 12.701108 11.283300 10.574628 4.875881 3.502739 41 H 10.258594 8.886192 8.148924 2.501569 5.649750 42 H 4.224308 2.525723 2.062853 4.741388 11.952360 43 H 3.988735 3.244382 2.080849 4.512679 11.773821 11 12 13 14 15 11 C 0.000000 12 C 2.108063 0.000000 13 C 3.499666 2.529663 0.000000 14 C 4.374800 3.282817 1.558463 0.000000 15 C 4.265099 3.826247 2.581701 1.578179 0.000000 16 C 4.299879 3.938194 3.567786 2.582742 1.399654 17 C 4.848338 4.987071 4.727310 3.854121 2.399919 18 C 5.382309 5.830460 5.151310 4.387746 2.809626 19 C 5.327021 5.736380 4.517407 3.884053 2.437798 20 C 4.775782 4.813697 3.249559 2.603990 1.400248 21 C 5.722582 4.652811 2.487928 1.481468 2.446659 22 C 6.874690 5.520557 3.551860 2.579708 3.652988 23 C 8.854501 7.167094 5.605586 4.752652 5.905484 24 C 9.056657 7.597399 5.651958 4.809550 5.810675 25 C 10.419883 9.022796 6.972034 6.183305 7.089109 26 C 11.515598 9.977154 8.083262 7.314417 8.301092 27 C 12.784205 11.302056 9.322131 8.578847 9.501208 28 C 13.060439 11.753587 9.589614 8.867794 9.653694 29 C 12.114597 10.965500 8.682806 7.970378 8.642669 30 C 10.772517 9.597267 7.341820 6.594995 7.309129 31 C 14.434909 13.162063 10.963857 10.265098 11.010249 32 H 1.081067 3.151906 4.488128 5.336544 5.025113 33 H 3.166474 1.078493 2.852399 3.379298 4.208727 34 H 4.332959 3.614778 3.768320 2.805357 2.177423 35 H 6.163524 6.783137 6.223316 5.472125 3.894361 36 H 5.999331 5.259693 2.887047 2.192415 2.670372 37 H 9.673585 7.878478 6.513260 5.697403 6.870972 38 H 11.478768 9.803375 8.120775 7.355895 8.437894 39 H 13.638714 12.073483 10.193155 9.459177 10.428932 40 H 12.511151 11.511821 9.140283 8.465579 9.011379 41 H 10.089902 9.077925 6.727598 5.997869 6.580096 42 H 3.776913 3.344036 1.085586 2.184908 2.841002 43 H 4.126014 2.773047 1.089579 2.160008 3.511963 16 17 18 19 20 16 C 0.000000 17 C 1.389320 0.000000 18 C 2.443078 1.401770 0.000000 19 C 2.810694 2.400219 1.387371 0.000000 20 C 2.399723 2.724870 2.375031 1.370235 0.000000 21 C 3.615805 4.731649 4.998749 4.243972 2.948143 22 C 4.614252 5.763640 6.123291 5.452176 4.233527 23 C 6.612439 7.791068 8.306449 7.772847 6.616273 24 C 6.707816 7.774076 8.053723 7.344974 6.232486 25 C 8.023513 9.001630 9.151718 8.369442 7.338193 26 C 9.153073 10.172257 10.413162 9.696949 8.654999 27 C 10.385802 11.343079 11.488563 10.721690 9.738480 28 C 10.621189 11.474613 11.448159 10.585120 9.688247 29 C 9.674303 10.459606 10.321365 9.390557 8.539678 30 C 8.342202 9.182910 9.117168 8.210379 7.288536 31 C 11.985454 12.792070 12.701523 11.815173 10.972679 32 H 4.957753 5.248756 5.655758 5.684164 5.355846 33 H 4.283619 5.469330 6.435436 6.370469 5.359386 34 H 1.081440 2.134900 3.409307 3.891242 3.399656 35 H 3.406478 2.144589 1.088544 2.178893 3.381144 36 H 3.991785 4.887577 4.844065 3.846589 2.611218 37 H 7.479935 8.669223 9.259289 8.791548 7.648542 38 H 9.195181 10.285279 10.666426 10.042739 8.955692 39 H 11.265617 12.249966 12.454909 11.729139 10.733182 40 H 10.082777 10.769381 10.491996 9.497600 8.742702 41 H 7.674559 8.443290 8.267802 7.291892 6.413664 42 H 4.024325 4.990617 5.120168 4.247405 3.012047 43 H 4.447433 5.694189 6.190065 5.550724 4.240524 21 22 23 24 25 21 C 0.000000 22 C 1.382795 0.000000 23 C 3.800136 2.433114 0.000000 24 C 3.535639 2.231565 1.406965 0.000000 25 C 4.819758 3.618829 2.559860 1.476067 0.000000 26 C 6.035554 4.740617 3.016723 2.511063 1.406219 27 C 7.239666 6.002702 4.403600 3.783081 2.426409 28 C 7.439542 6.351998 5.221850 4.273253 2.797294 29 C 6.501579 5.575562 4.983908 3.770644 2.428321 30 C 5.132777 4.190118 3.810247 2.491863 1.407283 31 C 8.822704 7.768482 6.627164 5.704723 4.228775 32 H 6.658317 7.862414 9.899801 10.057621 11.401651 33 H 4.648213 5.268653 6.602988 7.207286 8.653205 34 H 3.967467 4.767666 6.494475 6.815529 8.199205 35 H 6.038496 7.124008 9.259975 8.975317 10.014519 36 H 1.084434 2.086966 4.462900 3.870179 4.934021 37 H 4.844480 3.493898 1.079613 2.240520 2.945855 38 H 6.213097 4.850929 2.707691 2.747767 2.171242 39 H 8.168396 6.885163 5.050337 4.654578 3.407294 40 H 6.984507 6.217723 5.928655 4.637087 3.410101 41 H 4.517366 3.815173 4.095312 2.690105 2.156364 42 H 2.689466 3.870891 6.067390 5.870868 7.063746 43 H 2.752222 3.451180 5.164591 5.336520 6.650308 26 27 28 29 30 26 C 0.000000 27 C 1.387637 0.000000 28 C 2.414637 1.406164 0.000000 29 C 2.803139 2.440564 1.406402 0.000000 30 C 2.427323 2.799679 2.412065 1.386429 0.000000 31 C 3.721983 2.455045 1.431482 2.455296 3.719918 32 H 12.528627 13.781326 14.009910 13.020724 11.692453 33 H 9.493337 10.845974 11.413399 10.735808 9.368865 34 H 9.218566 10.507459 10.880312 10.041705 8.687521 35 H 11.274064 12.305497 12.211854 11.066368 9.915018 36 H 6.261599 7.340490 7.334714 6.247512 4.943738 37 H 2.879588 4.213458 5.267311 5.315804 4.328745 38 H 1.082008 2.127768 3.387428 3.885020 3.416534 39 H 2.145495 1.082578 2.164819 3.422071 3.882252 40 H 3.886069 3.422340 2.165285 1.082934 2.146243 41 H 3.406478 3.881552 3.394348 2.140705 1.081896 42 H 8.261537 9.414286 9.530579 8.521236 7.234212 43 H 7.650216 8.902505 9.268992 8.472181 7.148539 31 32 33 34 35 31 C 0.000000 32 H 15.370765 0.000000 33 H 12.832248 4.182343 0.000000 34 H 12.272457 5.059320 3.756383 0.000000 35 H 13.423193 6.292553 7.412892 4.273187 0.000000 36 H 8.656249 6.842431 5.425472 4.576290 5.833530 37 H 6.599273 10.734042 7.209507 7.258348 10.199238 38 H 4.580745 12.520739 9.216685 9.133563 11.555482 39 H 2.681901 14.654588 11.551586 11.321281 13.274364 40 H 2.682283 13.367939 11.368610 10.547003 11.178704 41 H 4.593027 10.964387 8.961084 8.127409 9.049774 42 H 10.855575 4.622449 3.834598 4.463178 6.156142 43 H 10.644604 5.152533 2.765666 4.477087 7.270100 36 37 38 39 40 36 H 0.000000 37 H 5.539257 0.000000 38 H 6.611074 2.205259 0.000000 39 H 8.336132 4.648017 2.445868 0.000000 40 H 6.574152 6.339901 4.967923 4.318318 0.000000 41 H 4.148800 4.821945 4.312554 4.964129 2.468838 42 H 2.661450 7.037374 8.429578 10.338975 8.863755 43 H 3.294380 5.989666 7.607054 9.714842 9.009020 41 42 43 41 H 0.000000 42 H 6.514072 0.000000 43 H 6.658185 1.775446 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): 0.3148201 0.0580241 0.0545415 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 2789.2740498776 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.08D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-56841.chk" B after Tr= 0.012978 0.008737 -0.004712 Rot= 1.000000 -0.000474 0.000247 -0.000716 Ang= -0.10 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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 4.22D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 955 296. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3248 986. Error on total polarization charges = 0.00844 SCF Done: E(RB3LYP) = -1754.74281431 A.U. after 15 cycles NFock= 15 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 0.000958717 -0.000504101 -0.002709568 2 9 0.000030894 0.001864293 0.002371126 3 9 0.003683957 0.004192936 -0.003450635 4 8 0.005160927 0.001230807 0.000444830 5 1 -0.005663945 0.000757913 -0.000859269 6 7 -0.000101346 -0.003045008 0.001403006 7 7 -0.000510721 0.004940029 0.001837213 8 7 0.001410050 0.003771619 -0.001347508 9 7 -0.000493803 -0.001949492 0.001703231 10 7 0.000356904 -0.000404938 -0.001381992 11 6 -0.001999036 -0.004337317 0.007513367 12 6 0.002234600 0.000019628 -0.006892733 13 6 -0.001206461 -0.000586866 -0.004715352 14 6 -0.001601993 0.003830118 -0.000035494 15 6 0.000154334 0.000892467 0.001029291 16 6 -0.000355358 -0.000164339 0.000685512 17 6 -0.000059911 0.001020038 -0.002896915 18 6 0.000807347 -0.001066551 -0.001097175 19 6 -0.001581386 -0.003840467 -0.000993371 20 6 -0.000247135 -0.001265435 0.000933301 21 6 -0.000411369 -0.002839775 0.004385975 22 6 0.001491799 0.001454474 -0.002765267 23 6 -0.001438852 0.000666745 0.002863587 24 6 0.000039423 -0.000324337 0.000819705 25 6 0.000257824 -0.000590011 -0.000694787 26 6 -0.000225888 0.002661321 -0.000364844 27 6 0.000115065 0.002034388 -0.001334879 28 6 -0.000304975 0.000405770 0.001142561 29 6 0.000142791 -0.002966593 0.000524719 30 6 0.000331760 -0.001642776 -0.000580430 31 6 -0.000685044 0.000637074 0.002778193 32 1 -0.000109889 -0.000019923 0.000068321 33 1 -0.000081414 -0.001191387 -0.000550875 34 1 0.000612776 -0.000904752 0.000070413 35 1 -0.000328234 0.000119771 -0.000182636 36 1 -0.001023127 -0.002756232 0.000612883 37 1 -0.000322652 -0.000194739 0.000971235 38 1 0.000313899 -0.001218087 -0.000594850 39 1 -0.000276144 0.000056400 0.001241977 40 1 -0.000243497 0.000600111 0.000777380 41 1 0.000350493 -0.000101668 -0.001367622 42 1 -0.000128730 0.001906494 -0.000492335 43 1 0.000947347 -0.001147604 0.001130717 ------------------------------------------------------------------- Cartesian Forces: Max 0.007513367 RMS 0.001992707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011181428 RMS 0.002194263 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= 1.97D-03 DEPred=-8.14D-04 R=-2.41D+00 Trust test=-2.41D+00 RLast= 4.28D-01 DXMaxT set to 2.38D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00887 0.01021 0.01078 0.01079 Eigenvalues --- 0.01359 0.01402 0.01457 0.01496 0.01602 Eigenvalues --- 0.01649 0.01654 0.01734 0.01759 0.01869 Eigenvalues --- 0.01962 0.02020 0.02021 0.02065 0.02085 Eigenvalues --- 0.02092 0.02128 0.02129 0.02136 0.02139 Eigenvalues --- 0.02158 0.02162 0.02165 0.02172 0.02228 Eigenvalues --- 0.02245 0.02257 0.02387 0.02402 0.02450 Eigenvalues --- 0.02489 0.03282 0.04312 0.05478 0.06706 Eigenvalues --- 0.06896 0.07368 0.09361 0.12671 0.13250 Eigenvalues --- 0.15990 0.15994 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16012 0.16078 Eigenvalues --- 0.16463 0.17215 0.19657 0.22002 0.22052 Eigenvalues --- 0.22155 0.22972 0.23478 0.23568 0.23650 Eigenvalues --- 0.23793 0.24082 0.24684 0.24972 0.24987 Eigenvalues --- 0.24992 0.24994 0.24998 0.24999 0.25000 Eigenvalues --- 0.25438 0.26165 0.26508 0.27340 0.31209 Eigenvalues --- 0.33312 0.34350 0.34644 0.34995 0.34999 Eigenvalues --- 0.35115 0.35352 0.35386 0.35405 0.35541 Eigenvalues --- 0.35619 0.35804 0.35869 0.35929 0.36290 Eigenvalues --- 0.38608 0.40555 0.41105 0.41318 0.41920 Eigenvalues --- 0.42545 0.43080 0.43825 0.44777 0.44897 Eigenvalues --- 0.45668 0.45793 0.46077 0.46296 0.47231 Eigenvalues --- 0.47705 0.48070 0.50134 0.50458 0.51062 Eigenvalues --- 0.52450 0.52972 0.53378 0.54565 0.55303 Eigenvalues --- 0.58451 0.61941 1.25614 RFO step: Lambda=-3.38187420D-04 EMin= 2.29979637D-03 Quartic linear search produced a step of -0.76280. Iteration 1 RMS(Cart)= 0.07929535 RMS(Int)= 0.00307669 Iteration 2 RMS(Cart)= 0.00490799 RMS(Int)= 0.00002880 Iteration 3 RMS(Cart)= 0.00001621 RMS(Int)= 0.00002739 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37620 0.00116 0.01003 -0.00404 0.00600 3.38219 R2 3.19673 0.00399 0.01872 -0.00485 0.01387 3.21060 R3 2.56837 -0.00265 -0.01036 0.00326 -0.00710 2.56127 R4 2.61126 0.00167 -0.01340 0.00723 -0.00617 2.60509 R5 1.82158 0.00538 0.00790 -0.00026 0.00765 1.82923 R6 2.68137 -0.00187 0.00603 -0.00535 0.00068 2.68205 R7 2.58105 -0.00046 -0.00062 -0.00030 -0.00091 2.58014 R8 2.51047 -0.00627 -0.00775 -0.00084 -0.00859 2.50188 R9 2.57974 -0.00342 -0.00041 -0.00281 -0.00322 2.57652 R10 2.50258 -0.00014 -0.00116 0.00042 -0.00073 2.50185 R11 2.54820 0.00431 0.00714 0.00002 0.00715 2.55535 R12 2.74427 -0.00171 -0.00562 0.00118 -0.00444 2.73983 R13 2.54130 0.00162 -0.00382 0.00310 -0.00072 2.54058 R14 2.54146 0.00061 0.00554 -0.00223 0.00331 2.54477 R15 2.20038 -0.00148 -0.00094 -0.00001 -0.00096 2.19943 R16 2.04292 -0.00009 0.00061 -0.00055 0.00006 2.04298 R17 2.03806 0.00072 0.00192 -0.00018 0.00174 2.03979 R18 2.94507 0.00085 -0.00160 0.00299 0.00139 2.94646 R19 2.05146 0.00174 0.00289 -0.00065 0.00225 2.05371 R20 2.05901 0.00186 0.00436 0.00008 0.00444 2.06345 R21 2.98233 0.00123 -0.00053 0.00051 -0.00002 2.98230 R22 2.79957 0.00327 0.00144 0.00113 0.00256 2.80213 R23 2.64496 0.00154 0.00171 0.00101 0.00275 2.64771 R24 2.64609 0.00179 -0.00088 0.00062 -0.00028 2.64581 R25 2.62544 0.00061 0.00181 -0.00060 0.00125 2.62668 R26 2.04363 0.00092 0.00162 -0.00001 0.00160 2.04523 R27 2.64896 -0.00386 0.00077 -0.00407 -0.00329 2.64567 R28 2.62175 -0.00158 -0.01333 0.00536 -0.00799 2.61376 R29 2.05705 0.00038 -0.00020 0.00049 0.00029 2.05735 R30 2.58937 0.00078 -0.00535 0.00318 -0.00221 2.58716 R31 2.61310 0.00146 0.00529 -0.00133 0.00396 2.61706 R32 2.04928 -0.00268 -0.00068 -0.00088 -0.00156 2.04772 R33 2.65878 -0.00102 -0.00986 0.00395 -0.00591 2.65287 R34 2.04017 0.00075 0.00132 0.00020 0.00152 2.04170 R35 2.78936 -0.00007 0.00026 -0.00021 0.00005 2.78941 R36 2.65737 -0.00073 -0.00113 -0.00010 -0.00124 2.65613 R37 2.65938 -0.00179 -0.00151 -0.00102 -0.00253 2.65685 R38 2.62225 0.00166 0.00086 0.00113 0.00199 2.62424 R39 2.04470 0.00131 0.00329 -0.00014 0.00315 2.04785 R40 2.65726 -0.00133 -0.00093 -0.00086 -0.00178 2.65548 R41 2.04578 0.00094 0.00229 -0.00006 0.00223 2.04800 R42 2.65771 -0.00073 -0.00109 -0.00016 -0.00126 2.65646 R43 2.70511 0.00143 0.00151 0.00076 0.00227 2.70738 R44 2.61997 0.00208 0.00190 0.00098 0.00288 2.62285 R45 2.04645 0.00073 0.00208 -0.00021 0.00187 2.04832 R46 2.04449 0.00102 0.00185 0.00028 0.00214 2.04662 A1 1.54870 0.00109 -0.00076 0.00238 0.00157 1.55027 A2 1.92609 -0.00353 -0.01720 0.00044 -0.01677 1.90933 A3 1.79690 -0.00334 -0.00353 -0.00634 -0.00987 1.78703 A4 1.79571 -0.00520 -0.00536 -0.00736 -0.01272 1.78299 A5 1.90906 0.00174 -0.00028 0.00403 0.00374 1.91281 A6 2.11999 -0.00280 -0.00685 -0.00134 -0.00818 2.11181 A7 2.25387 0.00105 0.00704 -0.00261 0.00444 2.25831 A8 1.95705 0.00247 0.00516 0.00140 0.00652 1.96358 A9 1.99822 0.00584 0.00721 0.00837 0.01559 2.01380 A10 2.15709 -0.00290 -0.00416 -0.00380 -0.00797 2.14911 A11 2.12786 -0.00294 -0.00304 -0.00459 -0.00763 2.12023 A12 1.92488 0.00095 0.00195 0.00131 0.00325 1.92813 A13 2.22078 -0.00157 -0.00417 -0.00207 -0.00623 2.21454 A14 2.13752 0.00062 0.00223 0.00076 0.00299 2.14051 A15 1.95957 0.00325 0.00857 0.00089 0.00947 1.96904 A16 1.88283 -0.00130 -0.00539 -0.00069 -0.00609 1.87674 A17 1.90360 -0.00083 0.00303 -0.00310 -0.00008 1.90352 A18 1.92277 -0.00124 -0.00445 0.00098 -0.00347 1.91930 A19 1.88501 -0.00062 -0.00328 0.00106 -0.00220 1.88281 A20 1.90972 0.00073 0.00155 0.00084 0.00239 1.91212 A21 1.82953 0.00381 0.00071 -0.00141 -0.00064 1.82890 A22 1.96212 -0.00347 -0.01128 -0.00283 -0.01406 1.94806 A23 1.97047 -0.00513 -0.01022 -0.00819 -0.01835 1.95212 A24 1.93359 -0.00359 -0.00302 0.00554 0.00245 1.93604 A25 1.91685 0.00022 0.01478 0.00018 0.01486 1.93171 A26 1.85269 0.00780 0.00907 0.00675 0.01572 1.86841 A27 2.09753 -0.00938 -0.00121 -0.00616 -0.00736 2.09016 A28 2.12593 0.01118 -0.00458 0.01080 0.00623 2.13216 A29 2.05913 -0.00184 0.00512 -0.00450 0.00069 2.05981 A30 2.07250 0.00222 0.00741 -0.00050 0.00703 2.07954 A31 2.13258 -0.00158 -0.00248 0.00102 -0.00147 2.13112 A32 2.07742 -0.00062 -0.00562 -0.00027 -0.00589 2.07153 A33 2.05923 0.00114 0.00528 -0.00058 0.00464 2.06387 A34 2.09131 -0.00086 -0.00082 -0.00112 -0.00199 2.08932 A35 2.13216 -0.00030 -0.00499 0.00151 -0.00344 2.12872 A36 2.07272 -0.00130 -0.01771 0.00630 -0.01140 2.06131 A37 2.06568 0.00061 0.00955 -0.00386 0.00570 2.07138 A38 2.14392 0.00069 0.00759 -0.00244 0.00516 2.14908 A39 2.07549 0.00421 0.03883 -0.01318 0.02558 2.10107 A40 2.04731 0.00616 0.01326 -0.00093 0.01228 2.05960 A41 2.08443 -0.00319 0.01554 -0.00991 0.00559 2.09002 A42 2.15132 -0.00303 -0.02946 0.01069 -0.01886 2.13246 A43 2.24197 -0.00336 -0.00080 -0.00436 -0.00517 2.23680 A44 2.03409 0.00286 0.00331 0.00142 0.00473 2.03882 A45 2.00707 0.00050 -0.00247 0.00296 0.00049 2.00756 A46 1.96762 -0.00250 -0.00410 -0.00168 -0.00579 1.96183 A47 2.19207 0.00029 -0.00013 -0.00061 -0.00073 2.19134 A48 2.12181 0.00223 0.00468 0.00234 0.00704 2.12885 A49 1.95457 -0.00085 -0.00281 -0.00003 -0.00290 1.95167 A50 2.09267 0.00115 0.00419 0.00044 0.00463 2.09730 A51 2.23589 -0.00030 -0.00140 -0.00027 -0.00167 2.23422 A52 1.99675 -0.00021 0.00250 -0.00188 0.00058 1.99733 A53 2.10117 -0.00072 -0.00620 0.00212 -0.00407 2.09711 A54 2.18525 0.00093 0.00369 -0.00028 0.00343 2.18867 A55 2.11497 0.00217 0.00565 0.00092 0.00657 2.12155 A56 2.08688 -0.00097 -0.00137 -0.00093 -0.00230 2.08458 A57 2.08133 -0.00120 -0.00428 0.00001 -0.00427 2.07706 A58 2.10423 0.00079 0.00277 -0.00003 0.00274 2.10697 A59 2.11139 -0.00086 -0.00422 0.00024 -0.00399 2.10740 A60 2.06756 0.00007 0.00145 -0.00021 0.00124 2.06881 A61 2.08743 0.00089 0.00309 -0.00002 0.00308 2.09050 A62 2.09571 0.00044 0.00248 0.00029 0.00278 2.09848 A63 2.10005 -0.00133 -0.00558 -0.00028 -0.00586 2.09420 A64 2.10126 -0.00207 -0.00710 -0.00004 -0.00714 2.09412 A65 2.09093 0.00078 0.00257 0.00022 0.00279 2.09373 A66 2.09100 0.00129 0.00452 -0.00018 0.00434 2.09534 A67 2.08496 0.00147 0.00519 0.00005 0.00525 2.09020 A68 2.09998 -0.00145 -0.00601 -0.00018 -0.00619 2.09379 A69 2.09825 -0.00002 0.00081 0.00013 0.00094 2.09919 A70 2.10717 0.00013 0.00032 0.00002 0.00034 2.10751 A71 2.08548 -0.00107 -0.00563 0.00016 -0.00547 2.08001 A72 2.09054 0.00094 0.00531 -0.00018 0.00513 2.09566 A73 3.13894 0.00023 0.00343 -0.00622 -0.00278 3.13615 A74 3.14136 0.00001 0.00027 -0.00076 -0.00049 3.14087 D1 -0.01156 0.00024 -0.00028 0.01505 0.01475 0.00320 D2 3.06824 0.00067 0.00904 0.01626 0.02528 3.09351 D3 0.00759 -0.00029 -0.00086 -0.01654 -0.01743 -0.00984 D4 3.13842 -0.00009 -0.00246 -0.00338 -0.00583 3.13259 D5 -2.93782 0.00173 0.00886 -0.00188 0.00700 -2.93083 D6 -0.83610 -0.00212 -0.00043 0.00240 0.00194 -0.83416 D7 1.25940 0.00183 -0.00393 0.00324 -0.00067 1.25873 D8 0.00115 0.00010 -0.00016 0.00411 0.00397 0.00512 D9 3.13514 0.00008 0.00085 0.00093 0.00178 3.13692 D10 -0.00307 -0.00004 -0.00060 -0.00131 -0.00189 -0.00497 D11 -3.14004 -0.00018 -0.00481 -0.00081 -0.00561 3.13753 D12 -0.00304 0.00008 -0.00115 0.00394 0.00277 -0.00027 D13 -3.12227 0.00003 0.00212 0.00036 0.00250 -3.11977 D14 0.00116 -0.00010 0.00082 -0.00504 -0.00423 -0.00307 D15 -3.13297 -0.00009 -0.00016 -0.00192 -0.00208 -3.13505 D16 0.00402 -0.00001 0.00117 -0.00165 -0.00050 0.00352 D17 3.14125 0.00012 0.00514 -0.00213 0.00301 -3.13893 D18 3.12102 -0.00002 -0.00272 0.00231 -0.00041 3.12061 D19 -0.02493 0.00011 0.00125 0.00183 0.00310 -0.02184 D20 1.80253 -0.00041 -0.00378 0.00188 -0.00189 1.80064 D21 -0.31932 -0.00002 0.00009 0.00056 0.00066 -0.31866 D22 -2.39205 0.00031 -0.00036 0.00169 0.00131 -2.39074 D23 -1.31186 -0.00046 0.00039 -0.00256 -0.00216 -1.31402 D24 2.84947 -0.00008 0.00426 -0.00388 0.00039 2.84986 D25 0.77674 0.00026 0.00381 -0.00275 0.00104 0.77778 D26 0.01236 -0.00009 0.00144 -0.00911 -0.00769 0.00468 D27 -3.07025 -0.00043 -0.00732 -0.01015 -0.01749 -3.08774 D28 -0.00662 -0.00015 -0.00217 -0.00375 -0.00593 -0.01255 D29 3.14139 -0.00005 -0.00205 0.00233 0.00026 -3.14154 D30 1.12389 0.00031 0.00207 0.00001 0.00210 1.12599 D31 -0.99667 0.00410 0.01674 0.00125 0.01801 -0.97866 D32 -3.03777 -0.00344 -0.00177 -0.01045 -0.01223 -3.05000 D33 -3.06044 -0.00004 -0.00218 0.00040 -0.00176 -3.06220 D34 1.10219 0.00376 0.01249 0.00164 0.01415 1.11634 D35 -0.93891 -0.00379 -0.00602 -0.01006 -0.01609 -0.95500 D36 -0.97551 -0.00025 -0.00482 0.00263 -0.00219 -0.97770 D37 -3.09607 0.00354 0.00985 0.00386 0.01372 -3.08235 D38 1.14601 -0.00400 -0.00866 -0.00783 -0.01652 1.12949 D39 -0.15078 0.00171 0.11415 -0.01790 0.09624 -0.05455 D40 3.02889 0.00297 0.13045 -0.02204 0.10844 3.13733 D41 1.88978 0.00193 0.10606 -0.01783 0.08817 1.97794 D42 -1.21373 0.00319 0.12236 -0.02197 0.10037 -1.11336 D43 -2.31323 0.00490 0.12771 -0.01056 0.11716 -2.19607 D44 0.86645 0.00616 0.14401 -0.01471 0.12936 0.99581 D45 0.12478 0.00133 0.00760 -0.01001 -0.00239 0.12239 D46 -3.02893 0.00155 0.01715 -0.00792 0.00923 -3.01970 D47 -1.91004 -0.00041 0.00348 -0.00334 0.00016 -1.90988 D48 1.21942 -0.00019 0.01302 -0.00125 0.01179 1.23121 D49 2.28201 -0.00078 -0.00661 -0.01398 -0.02062 2.26138 D50 -0.87171 -0.00056 0.00293 -0.01189 -0.00900 -0.88071 D51 -3.12089 0.00004 0.00850 -0.00080 0.00769 -3.11321 D52 -0.01940 0.00047 -0.00754 0.00650 -0.00105 -0.02046 D53 -0.01595 -0.00089 -0.00751 0.00352 -0.00388 -0.01983 D54 3.08554 -0.00046 -0.02354 0.01082 -0.01262 3.07292 D55 0.03712 0.00330 0.01689 0.00964 0.02656 0.06369 D56 -3.12152 -0.00081 -0.00623 -0.00098 -0.00720 -3.12872 D57 -3.06719 0.00470 0.03304 0.00562 0.03874 -3.02845 D58 0.05735 0.00059 0.00993 -0.00499 0.00497 0.06232 D59 3.12418 0.00109 0.01281 0.00694 0.01976 -3.13924 D60 -0.05102 0.00030 -0.00160 0.00051 -0.00107 -0.05209 D61 0.02140 0.00070 0.02823 -0.00016 0.02811 0.04952 D62 3.12938 -0.00009 0.01382 -0.00659 0.00728 3.13667 D63 -3.09714 -0.00042 -0.00834 -0.00917 -0.01747 -3.11461 D64 0.08811 -0.00052 0.00334 -0.00909 -0.00573 0.08238 D65 0.07867 0.00034 0.00615 -0.00263 0.00353 0.08220 D66 -3.01927 0.00024 0.01783 -0.00255 0.01527 -3.00400 D67 -0.03728 -0.00057 -0.00342 0.00115 -0.00226 -0.03954 D68 3.05859 -0.00047 -0.01564 0.00105 -0.01458 3.04402 D69 3.09407 -0.00407 -0.02836 -0.00815 -0.03641 3.05766 D70 -0.03013 0.00003 -0.00468 0.00259 -0.00213 -0.03225 D71 0.07063 -0.00016 -0.00340 0.00047 -0.00293 0.06770 D72 -3.13787 0.00015 0.00645 0.00164 0.00809 -3.12978 D73 -3.05900 -0.00039 -0.01282 -0.00158 -0.01440 -3.07340 D74 0.01569 -0.00008 -0.00297 -0.00042 -0.00338 0.01231 D75 -0.00241 0.00032 0.00189 0.01556 0.01745 0.01503 D76 3.13241 0.00021 0.00171 0.00915 0.01084 -3.13993 D77 -3.13215 0.00009 0.00360 0.00106 0.00467 -3.12748 D78 0.00268 -0.00002 0.00343 -0.00536 -0.00193 0.00074 D79 -3.08157 -0.00004 0.00261 -0.00530 -0.00268 -3.08426 D80 0.06013 -0.00006 0.00226 -0.00510 -0.00284 0.05729 D81 0.06716 0.00007 0.00276 0.00148 0.00425 0.07141 D82 -3.07432 0.00006 0.00241 0.00168 0.00410 -3.07022 D83 -3.13978 -0.00000 0.00036 -0.00003 0.00032 -3.13945 D84 0.00571 0.00003 0.00156 -0.00026 0.00130 0.00701 D85 0.00171 0.00001 0.00070 -0.00023 0.00047 0.00218 D86 -3.13599 0.00004 0.00191 -0.00046 0.00145 -3.13454 D87 3.14041 -0.00001 -0.00054 -0.00020 -0.00074 3.13967 D88 -0.00004 -0.00001 -0.00087 0.00010 -0.00077 -0.00082 D89 -0.00108 -0.00003 -0.00088 -0.00001 -0.00089 -0.00197 D90 -3.14153 -0.00002 -0.00121 0.00029 -0.00092 3.14074 D91 -0.00103 0.00001 -0.00006 0.00023 0.00017 -0.00086 D92 -3.14111 0.00001 0.00029 0.00006 0.00035 -3.14076 D93 3.13676 -0.00002 -0.00126 0.00046 -0.00080 3.13596 D94 -0.00332 -0.00002 -0.00090 0.00029 -0.00061 -0.00394 D95 -0.00028 -0.00001 -0.00043 0.00001 -0.00042 -0.00070 D96 3.14145 0.00000 0.00006 0.00001 0.00007 3.14153 D97 3.13980 -0.00002 -0.00077 0.00018 -0.00060 3.13920 D98 -0.00165 -0.00000 -0.00029 0.00018 -0.00011 -0.00176 D99 0.00090 -0.00000 0.00026 -0.00024 0.00001 0.00091 D100 -3.14139 0.00001 0.00028 -0.00002 0.00026 -3.14113 D101 -3.14084 -0.00002 -0.00023 -0.00025 -0.00048 -3.14131 D102 0.00006 -0.00001 -0.00020 -0.00003 -0.00023 -0.00017 D103 -0.00021 0.00002 0.00040 0.00024 0.00064 0.00043 D104 3.14024 0.00001 0.00073 -0.00006 0.00067 3.14091 D105 -3.14110 0.00001 0.00038 0.00002 0.00040 -3.14071 D106 -0.00066 0.00001 0.00071 -0.00028 0.00043 -0.00023 Item Value Threshold Converged? Maximum Force 0.011181 0.000002 NO RMS Force 0.002194 0.000001 NO Maximum Displacement 0.490269 0.000006 NO RMS Displacement 0.080384 0.000004 NO Predicted change in Energy=-5.496790D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.171018 5.342157 7.723430 2 9 0 -0.324073 7.420967 1.360546 3 9 0 2.882353 10.213094 4.794679 4 8 0 2.674375 5.938239 5.020645 5 1 0 1.725682 5.747042 5.000100 6 7 0 5.239673 6.038438 1.661498 7 7 0 4.977140 8.125221 2.523506 8 7 0 4.759616 7.177766 3.479526 9 7 0 1.864557 7.725419 8.758389 10 7 0 -0.048867 9.139106 16.006762 11 6 0 5.257254 7.388670 1.459646 12 6 0 4.918860 5.946910 2.942715 13 6 0 4.387966 7.551456 4.830198 14 6 0 2.870573 7.340366 5.120131 15 6 0 1.982985 8.126916 4.078910 16 6 0 1.189598 7.419043 3.166464 17 6 0 0.439049 8.123857 2.232675 18 6 0 0.403250 9.523310 2.214425 19 6 0 1.219626 10.207537 3.096718 20 6 0 2.000435 9.524069 3.989775 21 6 0 2.518473 7.852696 6.466351 22 6 0 2.176427 7.127343 7.595416 23 6 0 1.737551 5.495718 9.358987 24 6 0 1.627576 6.840769 9.745639 25 6 0 1.269597 7.315616 11.096647 26 6 0 1.082765 6.421610 12.165037 27 6 0 0.743686 6.887207 13.428644 28 6 0 0.585920 8.266686 13.644969 29 6 0 0.772185 9.169993 12.584102 30 6 0 1.110700 8.693742 11.325133 31 6 0 0.236066 8.751360 14.946999 32 1 0 5.490999 7.840586 0.505756 33 1 0 4.793045 5.040989 3.515955 34 1 0 1.175178 6.337310 3.134975 35 1 0 -0.299866 10.019348 1.547460 36 1 0 2.526191 8.928313 6.597471 37 1 0 1.583186 4.614534 9.964786 38 1 0 1.204497 5.354325 12.022072 39 1 0 0.602278 6.190904 14.246993 40 1 0 0.650834 10.234030 12.751410 41 1 0 1.254795 9.385108 10.504040 42 1 0 4.649310 8.597822 4.963976 43 1 0 4.952536 6.940405 5.537439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.143754 0.000000 3 F 5.727967 5.465383 0.000000 4 O 2.813135 4.958376 4.285872 0.000000 5 H 2.789047 4.499985 4.617977 0.967986 0.000000 6 N 6.829968 5.740838 5.727262 4.227844 4.855853 7 N 6.531384 5.472779 3.729017 4.039966 4.728767 8 N 5.299153 5.512995 3.803545 2.873971 3.682917 9 N 2.616294 7.720807 4.789095 4.221439 4.249470 10 N 9.378608 14.749216 11.638570 11.762497 11.653399 11 C 7.276541 5.582300 4.973929 4.632033 5.263246 12 C 5.547215 5.671371 5.077150 3.058690 3.803836 13 C 4.262236 5.853104 3.058178 2.361172 3.220642 14 C 3.355500 4.934241 2.891128 1.419279 1.965672 15 C 4.590508 3.634609 2.381875 2.480966 2.564878 16 C 5.103193 2.356383 3.650099 2.799166 2.538739 17 C 6.394213 1.355366 4.110780 4.188841 3.868245 18 C 7.138360 2.382846 3.644100 5.087791 4.875347 19 C 6.781116 3.627985 2.376502 4.903539 4.875959 20 C 5.608714 4.091359 1.378552 3.791447 3.919462 21 C 2.829095 5.859667 2.915197 2.404063 2.685552 22 C 1.789778 6.724010 4.226621 2.879473 2.973898 23 C 1.698977 8.481269 6.663116 4.460345 4.366143 24 C 2.574975 8.628751 6.120380 4.922999 4.870935 25 C 4.010697 9.866232 7.121177 6.386577 6.311602 26 C 4.698658 10.941432 8.481512 7.335476 7.225283 27 C 6.080619 12.126995 9.496356 8.678856 8.561814 28 C 6.791909 12.347080 9.348249 9.174000 9.076422 29 C 6.343122 11.411796 8.137321 8.442064 8.375132 30 C 5.032857 10.147488 6.934985 7.055809 7.004804 31 C 8.218677 13.662920 10.592880 10.601485 10.496936 32 H 8.328219 5.892522 5.552358 5.651241 6.225727 33 H 4.966746 6.041107 5.660084 2.749165 3.479930 34 H 4.799578 2.563330 4.548711 2.441844 2.032280 35 H 8.131665 2.605207 4.550658 6.128994 5.854584 36 H 3.775506 6.149917 2.242226 3.383619 3.648684 37 H 2.428716 9.249143 7.730571 5.233299 5.094211 38 H 4.405977 10.967026 8.868938 7.177846 7.052230 39 H 6.763001 12.978123 10.522499 9.459541 9.325453 40 H 7.177879 11.773510 8.263757 9.072665 9.020596 41 H 4.991664 9.484416 5.994273 6.630515 6.614425 42 H 4.935167 6.253338 2.399979 3.313151 4.083609 43 H 3.881983 6.746849 3.943075 2.541934 3.482160 6 7 8 9 10 6 N 0.000000 7 N 2.273026 0.000000 8 N 2.198578 1.363437 0.000000 9 N 8.037609 6.980098 6.045468 0.000000 10 N 15.600300 14.425217 13.560973 7.628801 0.000000 11 C 1.365349 1.323922 2.090942 8.055770 15.583244 12 C 1.323939 2.219048 1.352232 6.805433 14.336587 13 C 3.613210 2.448910 1.449856 4.672102 12.129373 14 C 4.389737 3.434542 2.507291 3.794371 11.413909 15 C 4.561977 3.374055 2.994967 4.698164 12.141935 16 C 4.535868 3.906092 3.591831 5.640838 13.014056 17 C 5.265092 4.547401 4.595326 6.691470 13.820067 18 C 5.986739 4.792771 5.106856 6.941994 13.805092 19 C 5.966742 4.333996 4.675209 6.215413 13.016138 20 C 5.297467 3.601040 3.657673 5.098361 12.196549 21 C 5.812320 4.654603 3.794651 2.386890 9.963209 22 C 6.766134 5.879118 4.859626 1.344419 8.930277 23 C 8.474122 8.008310 6.821307 2.312664 7.788354 24 C 8.890687 8.064031 7.013374 1.346636 6.877097 25 C 10.315751 9.375504 8.379724 2.447318 5.401175 26 C 11.302700 10.536962 9.461983 3.730465 4.839857 27 C 12.625373 11.763369 10.732990 4.875473 3.513670 28 C 13.047072 11.957833 11.042723 5.080015 2.596562 29 C 12.209355 10.953939 10.137154 4.232748 3.519897 30 C 10.839044 9.630223 8.784436 2.845017 4.843614 31 C 14.453392 13.312137 12.427455 6.481006 1.163886 32 H 2.155607 2.101519 3.133298 9.015003 16.512342 33 H 2.152532 3.245202 2.137350 6.577637 14.009244 34 H 4.333656 4.245638 3.697740 5.833085 13.229937 35 H 6.822546 5.690973 6.116030 7.870472 14.488245 36 H 6.330734 4.821752 4.215944 2.560132 9.757566 37 H 9.183790 8.900365 7.662798 3.348458 7.722746 38 H 11.139666 10.589309 9.430743 4.087713 5.636776 39 H 13.413551 12.661798 11.584287 5.837196 3.494663 40 H 12.714030 11.303716 10.592009 4.869339 3.505104 41 H 10.260117 8.895621 8.154749 2.484688 5.660388 42 H 4.219637 2.507333 2.057260 4.786805 12.012867 43 H 3.989851 3.238547 2.080521 4.530604 11.809108 11 12 13 14 15 11 C 0.000000 12 C 2.095871 0.000000 13 C 3.484649 2.533576 0.000000 14 C 4.370094 3.298233 1.559200 0.000000 15 C 4.257510 3.829194 2.584477 1.578168 0.000000 16 C 4.411346 4.015549 3.607645 2.578503 1.401108 17 C 4.934893 5.031099 4.761168 3.855330 2.406726 18 C 5.356093 5.806184 5.158337 4.392727 2.814566 19 C 5.189263 5.644554 4.483090 3.878207 2.424129 20 C 4.644174 4.733879 3.209022 2.608333 1.400102 21 C 5.725673 4.670106 2.502548 1.482823 2.462076 22 C 6.870769 5.528290 3.566120 2.579584 3.660926 23 C 8.852749 7.175852 5.635663 4.759661 5.904461 24 C 9.062695 7.609949 5.682112 4.815596 5.821710 25 C 10.429694 9.037537 7.003444 6.187284 7.100406 26 C 11.531130 9.999610 8.124086 7.326055 8.312877 27 C 12.801589 11.325677 9.362440 8.588387 9.512637 28 C 13.079540 11.776841 9.626386 8.874152 9.668548 29 C 12.126107 10.979049 8.707271 7.966281 8.654036 30 C 10.780767 9.607918 7.364066 6.590207 7.320513 31 C 14.456069 13.186976 11.001259 10.271264 11.025289 32 H 1.081098 3.138809 4.472256 5.330038 5.015534 33 H 3.155234 1.079411 2.862476 3.399473 4.211449 34 H 4.536014 3.768890 3.830136 2.796664 2.178591 35 H 6.148964 6.765100 6.232385 5.476550 3.898839 36 H 6.018841 5.288750 2.912936 2.196066 2.698233 37 H 9.671195 7.887422 6.546472 5.705980 6.865873 38 H 11.494705 9.827634 8.166084 7.372718 8.449091 39 H 13.660881 12.102856 10.240047 9.474494 10.442433 40 H 12.522743 11.524146 9.160128 8.457952 9.023680 41 H 10.089920 9.078558 6.735839 5.981487 6.587534 42 H 3.756591 3.344472 1.086775 2.183916 2.848576 43 H 4.113659 2.778626 1.091931 2.160714 3.514733 16 17 18 19 20 16 C 0.000000 17 C 1.389982 0.000000 18 C 2.439807 1.400030 0.000000 19 C 2.789528 2.386964 1.383140 0.000000 20 C 2.401339 2.736041 2.388067 1.369066 0.000000 21 C 3.583743 4.724568 5.034281 4.311230 3.032372 22 C 4.546926 5.724554 6.151412 5.535463 4.333119 23 C 6.507440 7.705683 8.309429 7.854011 6.717526 24 C 6.619046 7.713854 8.087903 7.463893 6.361533 25 C 7.931261 8.939411 9.193385 8.506736 7.477902 26 C 9.054314 10.097715 10.444949 9.827837 8.792172 27 C 10.285622 11.268178 11.524914 10.862772 9.880522 28 C 10.530052 11.414134 11.500862 10.744026 9.838936 29 C 9.588116 10.409488 10.382252 9.554432 8.688868 30 C 8.258024 9.135025 9.175711 8.367213 7.435627 31 C 11.893918 12.731418 12.757049 11.979858 11.125234 32 H 5.075344 5.346465 5.624615 5.528125 5.211194 33 H 4.331526 5.487091 6.407455 6.295896 5.302941 34 H 1.082288 2.132553 3.404979 3.870672 3.401054 35 H 3.406062 2.146718 1.088700 2.178181 3.391399 36 H 3.979470 4.904565 4.906322 3.949531 2.726064 37 H 7.364602 8.567961 9.249672 8.864774 7.744572 38 H 9.093134 10.202378 10.687019 10.159520 9.085048 39 H 11.163843 12.169913 12.487082 11.867733 10.875447 40 H 10.004279 10.730399 10.563828 9.671468 8.893352 41 H 7.596689 8.406645 8.334383 7.452922 6.558273 42 H 4.073104 5.040928 5.142527 4.223810 2.970445 43 H 4.473290 5.717831 6.197566 5.528643 4.217284 21 22 23 24 25 21 C 0.000000 22 C 1.384891 0.000000 23 C 3.812156 2.442334 0.000000 24 C 3.545621 2.237593 1.403836 0.000000 25 C 4.825742 3.621657 2.559388 1.476093 0.000000 26 C 6.048495 4.751378 3.026539 2.515154 1.405564 27 C 7.249522 6.011403 4.414308 3.787868 2.428648 28 C 7.445718 6.358058 5.232032 4.280545 2.804621 29 C 6.497051 5.570574 4.983331 3.770126 2.428715 30 C 5.128055 4.183319 3.806051 2.489069 1.405946 31 C 8.828271 7.774844 6.639242 5.713212 4.237305 32 H 6.660686 7.858650 9.897802 10.064845 11.413273 33 H 4.667355 5.276511 6.609375 7.215841 8.663457 34 H 3.898577 4.639201 6.305781 6.645225 8.022108 35 H 6.069011 7.146572 9.253877 9.001585 10.047903 36 H 1.083606 2.088473 4.475559 3.882822 4.941903 37 H 4.857933 3.504291 1.080420 2.237436 2.945384 38 H 6.231728 4.866572 2.719588 2.751483 2.169635 39 H 8.183627 6.899154 5.066036 4.662161 3.411007 40 H 6.975729 6.209928 5.927991 4.637122 3.411487 41 H 4.499789 3.795655 4.083081 2.681007 2.152719 42 H 2.711606 3.898967 6.116986 5.923041 7.118719 43 H 2.760401 3.460780 5.198796 5.364162 6.679043 26 27 28 29 30 26 C 0.000000 27 C 1.388689 0.000000 28 C 2.416890 1.405222 0.000000 29 C 2.797442 2.434168 1.405737 0.000000 30 C 2.422561 2.796967 2.416488 1.387952 0.000000 31 C 3.726116 2.457263 1.432685 2.458853 3.726422 32 H 12.545312 13.800252 14.031404 13.035374 11.703581 33 H 9.512040 10.865875 11.432495 10.744639 9.374727 34 H 9.030929 10.317374 10.701855 9.872817 8.522653 35 H 11.295501 12.331336 12.255863 11.121069 9.967438 36 H 6.274140 7.349038 7.339594 6.242972 4.940589 37 H 2.890856 4.227069 5.279820 5.317024 4.325935 38 H 1.083677 2.130850 3.390911 3.880992 3.412657 39 H 2.149100 1.083756 2.161381 3.415998 3.880715 40 H 3.881358 3.415917 2.161737 1.083925 2.149007 41 H 3.401592 3.879955 3.400544 2.146124 1.083026 42 H 8.325348 9.477907 9.590643 8.568886 7.279785 43 H 7.692160 8.943621 9.303677 8.491281 7.164586 31 32 33 34 35 31 C 0.000000 32 H 15.394587 0.000000 33 H 12.853080 4.169675 0.000000 34 H 12.092704 5.272470 3.861936 0.000000 35 H 13.470065 6.274254 7.388963 4.272395 0.000000 36 H 8.659711 6.861649 5.453958 4.530719 5.888936 37 H 6.614416 10.730874 7.216126 7.055548 10.178864 38 H 4.586164 12.537190 9.237417 8.941343 11.564733 39 H 2.679562 14.677964 11.577564 11.127740 13.294697 40 H 2.681596 13.383265 11.376256 10.389186 11.246262 41 H 4.602101 10.967983 8.956780 7.974869 9.112604 42 H 10.916091 4.599736 3.842979 4.530426 6.179617 43 H 10.680096 5.139854 2.778420 4.517078 7.279255 36 37 38 39 40 36 H 0.000000 37 H 5.553085 0.000000 38 H 6.629220 2.218810 0.000000 39 H 8.349253 4.667378 2.452102 0.000000 40 H 6.564512 6.341394 4.964876 4.311147 0.000000 41 H 4.133568 4.812173 4.307455 4.963709 2.477117 42 H 2.699105 7.090543 8.497278 10.408944 8.905566 43 H 3.310981 6.030223 7.655972 9.764365 9.021861 41 42 43 41 H 0.000000 42 H 6.544834 0.000000 43 H 6.657100 1.779842 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): 0.3103121 0.0577232 0.0545681 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 2786.6303241278 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-56841.chk" B after Tr= 0.034985 -0.010375 0.004674 Rot= 0.999999 0.000077 -0.000118 -0.001474 Ang= 0.17 deg. B after Tr= 0.018412 -0.017894 0.009149 Rot= 1.000000 0.000550 -0.000339 -0.000610 Ang= 0.10 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 3153. Iteration 1 A*A^-1 deviation from orthogonality is 1.58D-15 for 2708 2490. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3070. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3210 3089. Error on total polarization charges = 0.00846 SCF Done: E(RB3LYP) = -1754.74497635 A.U. after 12 cycles NFock= 12 Conv=0.76D-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 -0.000673601 -0.000343658 -0.000276563 2 9 0.000192720 0.000441426 0.000351573 3 9 0.000550855 -0.001024737 0.001015262 4 8 0.001174246 -0.000535630 -0.000310543 5 1 -0.001126920 0.000078736 -0.000322394 6 7 -0.000418151 0.000706317 0.000552750 7 7 -0.000468567 -0.000657830 -0.000335188 8 7 -0.000105126 0.000487602 0.001313351 9 7 -0.000337952 -0.000386390 0.000680545 10 7 0.000113107 0.000058752 -0.000397270 11 6 0.000637638 0.000154128 -0.000788156 12 6 0.000230250 -0.000242050 -0.000331384 13 6 -0.000266370 -0.000065854 -0.000710327 14 6 -0.000210456 0.000719748 -0.000730854 15 6 0.000476823 0.000371266 0.000885865 16 6 -0.000500485 -0.000116991 0.000285917 17 6 -0.000178771 0.000128410 -0.000344130 18 6 -0.000042857 -0.000227257 -0.000187130 19 6 -0.000400729 -0.000787797 -0.000124483 20 6 0.000620750 -0.000579027 -0.000375505 21 6 0.000012800 0.000488946 0.000305606 22 6 0.000779292 0.000363687 -0.000366208 23 6 0.000715835 -0.000035007 0.000586734 24 6 -0.000526951 0.000407850 -0.000366789 25 6 0.000033694 -0.000229733 -0.000153711 26 6 -0.000050734 0.000561877 0.000014152 27 6 0.000064389 0.000300157 -0.000388400 28 6 -0.000047798 0.000339458 0.000149816 29 6 0.000083391 -0.000652752 -0.000046347 30 6 0.000021021 -0.000091970 0.000014796 31 6 -0.000194888 -0.000208838 0.000697453 32 1 0.000064258 0.000067721 -0.000212214 33 1 -0.000078719 -0.000225704 0.000023297 34 1 0.000165552 -0.000063290 -0.000323205 35 1 -0.000030751 0.000062848 -0.000048643 36 1 -0.000142054 0.000467019 -0.000263212 37 1 -0.000043085 -0.000021093 0.000244375 38 1 0.000074341 -0.000278205 -0.000113497 39 1 -0.000050839 -0.000019259 0.000240301 40 1 -0.000051466 0.000151567 0.000149636 41 1 0.000065194 -0.000028074 -0.000245507 42 1 -0.000153172 0.000639144 -0.000126025 43 1 0.000024283 -0.000175513 0.000376257 ------------------------------------------------------------------- Cartesian Forces: Max 0.001313351 RMS 0.000426438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003161368 RMS 0.000493481 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= -1.95D-04 DEPred=-5.50D-04 R= 3.55D-01 Trust test= 3.55D-01 RLast= 1.59D-01 DXMaxT set to 2.38D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00874 0.01023 0.01076 0.01079 Eigenvalues --- 0.01346 0.01413 0.01489 0.01534 0.01606 Eigenvalues --- 0.01649 0.01686 0.01732 0.01759 0.01886 Eigenvalues --- 0.01968 0.02020 0.02021 0.02067 0.02085 Eigenvalues --- 0.02093 0.02129 0.02129 0.02137 0.02160 Eigenvalues --- 0.02162 0.02166 0.02171 0.02177 0.02235 Eigenvalues --- 0.02245 0.02260 0.02397 0.02406 0.02450 Eigenvalues --- 0.02490 0.03259 0.04318 0.05468 0.06561 Eigenvalues --- 0.07226 0.07499 0.09493 0.12189 0.12979 Eigenvalues --- 0.15983 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16011 0.16167 Eigenvalues --- 0.16286 0.17167 0.19694 0.22002 0.22156 Eigenvalues --- 0.22186 0.22981 0.23478 0.23593 0.23670 Eigenvalues --- 0.23843 0.24083 0.24711 0.24967 0.24973 Eigenvalues --- 0.24993 0.24998 0.24999 0.25000 0.25206 Eigenvalues --- 0.25825 0.26358 0.26539 0.27382 0.33170 Eigenvalues --- 0.34349 0.34526 0.34988 0.34997 0.35056 Eigenvalues --- 0.35272 0.35366 0.35393 0.35446 0.35558 Eigenvalues --- 0.35634 0.35811 0.35883 0.35952 0.38368 Eigenvalues --- 0.38784 0.40568 0.41114 0.41139 0.41890 Eigenvalues --- 0.42867 0.43642 0.44402 0.44779 0.44968 Eigenvalues --- 0.45575 0.46080 0.46156 0.46774 0.47712 Eigenvalues --- 0.47860 0.49447 0.50290 0.51018 0.51328 Eigenvalues --- 0.52460 0.53115 0.53581 0.54492 0.55634 Eigenvalues --- 0.58496 0.62180 1.25645 RFO step: Lambda=-1.20263980D-04 EMin= 2.29954013D-03 Quartic linear search produced a step of -0.28745. Iteration 1 RMS(Cart)= 0.02046632 RMS(Int)= 0.00009094 Iteration 2 RMS(Cart)= 0.00016141 RMS(Int)= 0.00000458 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38219 0.00048 0.00206 -0.00160 0.00045 3.38265 R2 3.21060 0.00060 0.00307 -0.00261 0.00045 3.21105 R3 2.56127 -0.00056 -0.00186 0.00172 -0.00015 2.56112 R4 2.60509 0.00043 -0.00327 0.00497 0.00170 2.60678 R5 1.82923 0.00110 0.00078 0.00056 0.00134 1.83056 R6 2.68205 0.00049 0.00208 -0.00239 -0.00031 2.68174 R7 2.58014 -0.00027 0.00003 -0.00046 -0.00043 2.57970 R8 2.50188 0.00005 -0.00045 0.00012 -0.00033 2.50155 R9 2.57652 0.00045 0.00077 -0.00084 -0.00007 2.57646 R10 2.50185 0.00007 -0.00023 0.00036 0.00014 2.50199 R11 2.55535 0.00027 0.00064 -0.00015 0.00048 2.55583 R12 2.73983 -0.00032 -0.00084 0.00048 -0.00036 2.73947 R13 2.54058 0.00040 -0.00123 0.00222 0.00099 2.54158 R14 2.54477 -0.00047 0.00113 -0.00203 -0.00089 2.54388 R15 2.19943 -0.00037 -0.00008 -0.00012 -0.00020 2.19922 R16 2.04298 0.00023 0.00021 0.00007 0.00028 2.04326 R17 2.03979 0.00021 0.00022 0.00014 0.00036 2.04015 R18 2.94646 -0.00038 -0.00100 0.00080 -0.00020 2.94626 R19 2.05371 0.00056 0.00044 0.00037 0.00081 2.05452 R20 2.06345 0.00036 0.00037 0.00038 0.00075 2.06420 R21 2.98230 -0.00213 -0.00019 -0.00501 -0.00521 2.97710 R22 2.80213 0.00076 -0.00020 0.00164 0.00145 2.80357 R23 2.64771 0.00030 -0.00015 0.00081 0.00067 2.64838 R24 2.64581 -0.00229 -0.00025 -0.00296 -0.00321 2.64260 R25 2.62668 0.00028 0.00032 0.00003 0.00036 2.62705 R26 2.04523 0.00007 0.00015 -0.00002 0.00013 2.04536 R27 2.64567 -0.00028 0.00124 -0.00235 -0.00111 2.64456 R28 2.61376 -0.00001 -0.00273 0.00358 0.00085 2.61461 R29 2.05735 0.00008 -0.00016 0.00039 0.00023 2.05758 R30 2.58716 0.00002 -0.00138 0.00187 0.00048 2.58764 R31 2.61706 0.00041 0.00085 -0.00050 0.00036 2.61742 R32 2.04772 0.00043 0.00019 0.00052 0.00071 2.04843 R33 2.65287 -0.00005 -0.00202 0.00256 0.00054 2.65341 R34 2.04170 0.00016 0.00006 0.00029 0.00034 2.04204 R35 2.78941 -0.00012 0.00009 -0.00033 -0.00024 2.78917 R36 2.65613 -0.00019 -0.00007 -0.00024 -0.00031 2.65582 R37 2.65685 -0.00019 0.00016 -0.00067 -0.00052 2.65634 R38 2.62424 0.00014 -0.00025 0.00069 0.00044 2.62469 R39 2.04785 0.00030 0.00033 0.00022 0.00055 2.04841 R40 2.65548 -0.00017 0.00016 -0.00061 -0.00045 2.65504 R41 2.04800 0.00020 0.00022 0.00016 0.00038 2.04838 R42 2.65646 -0.00013 -0.00005 -0.00018 -0.00023 2.65623 R43 2.70738 0.00024 -0.00008 0.00065 0.00056 2.70795 R44 2.62285 0.00024 -0.00011 0.00067 0.00056 2.62341 R45 2.04832 0.00018 0.00025 0.00006 0.00031 2.04863 R46 2.04662 0.00018 0.00008 0.00032 0.00041 2.04703 A1 1.55027 0.00011 -0.00074 0.00164 0.00088 1.55115 A2 1.90933 -0.00051 -0.00166 -0.00053 -0.00219 1.90714 A3 1.78703 0.00073 0.00151 -0.00130 0.00021 1.78724 A4 1.78299 0.00071 0.00164 -0.00147 0.00016 1.78315 A5 1.91281 -0.00054 -0.00118 0.00085 -0.00033 1.91248 A6 2.11181 0.00010 -0.00023 -0.00004 -0.00027 2.11154 A7 2.25831 0.00044 0.00138 -0.00082 0.00056 2.25887 A8 1.96358 0.00049 0.00007 0.00143 0.00149 1.96507 A9 2.01380 -0.00075 -0.00176 0.00169 -0.00007 2.01373 A10 2.14911 0.00035 0.00072 -0.00072 -0.00000 2.14911 A11 2.12023 0.00041 0.00105 -0.00094 0.00011 2.12033 A12 1.92813 -0.00014 -0.00020 0.00024 0.00004 1.92817 A13 2.21454 -0.00002 0.00022 -0.00096 -0.00074 2.21380 A14 2.14051 0.00016 -0.00002 0.00072 0.00070 2.14121 A15 1.96904 0.00023 0.00051 0.00029 0.00080 1.96983 A16 1.87674 -0.00013 -0.00028 -0.00147 -0.00175 1.87499 A17 1.90352 0.00015 0.00116 0.00033 0.00149 1.90501 A18 1.91930 -0.00029 -0.00068 -0.00143 -0.00211 1.91719 A19 1.88281 -0.00011 -0.00060 0.00105 0.00045 1.88326 A20 1.91212 0.00015 -0.00010 0.00128 0.00118 1.91330 A21 1.82890 0.00026 0.00045 0.00252 0.00298 1.83188 A22 1.94806 0.00017 -0.00021 0.00189 0.00169 1.94975 A23 1.95212 0.00068 0.00142 0.00345 0.00488 1.95700 A24 1.93604 -0.00047 -0.00184 -0.00135 -0.00321 1.93283 A25 1.93171 -0.00015 0.00130 -0.00307 -0.00179 1.92992 A26 1.86841 -0.00048 -0.00110 -0.00337 -0.00449 1.86392 A27 2.09016 0.00246 0.00166 0.00393 0.00559 2.09576 A28 2.13216 -0.00316 -0.00352 -0.00291 -0.00642 2.12573 A29 2.05981 0.00070 0.00173 -0.00098 0.00076 2.06057 A30 2.07954 -0.00056 0.00077 -0.00222 -0.00143 2.07810 A31 2.13112 0.00042 -0.00051 0.00207 0.00156 2.13267 A32 2.07153 0.00013 -0.00042 0.00009 -0.00034 2.07119 A33 2.06387 0.00023 0.00065 -0.00029 0.00036 2.06423 A34 2.08932 -0.00021 0.00026 -0.00125 -0.00099 2.08833 A35 2.12872 -0.00002 -0.00089 0.00140 0.00052 2.12923 A36 2.06131 -0.00018 -0.00339 0.00410 0.00070 2.06201 A37 2.07138 0.00012 0.00196 -0.00238 -0.00042 2.07096 A38 2.14908 0.00006 0.00138 -0.00176 -0.00038 2.14869 A39 2.10107 0.00010 0.00728 -0.00918 -0.00191 2.09916 A40 2.05960 -0.00188 0.00147 -0.00609 -0.00463 2.05497 A41 2.09002 0.00192 0.00425 -0.00066 0.00358 2.09360 A42 2.13246 -0.00004 -0.00568 0.00705 0.00136 2.13381 A43 2.23680 0.00141 0.00118 0.00198 0.00316 2.23997 A44 2.03882 -0.00098 -0.00011 -0.00282 -0.00293 2.03590 A45 2.00756 -0.00043 -0.00107 0.00083 -0.00024 2.00732 A46 1.96183 -0.00053 0.00012 -0.00177 -0.00166 1.96017 A47 2.19134 0.00101 0.00016 0.00218 0.00234 2.19368 A48 2.12885 -0.00048 -0.00026 -0.00021 -0.00047 2.12838 A49 1.95167 -0.00015 -0.00023 -0.00024 -0.00049 1.95118 A50 2.09730 0.00027 0.00025 0.00085 0.00110 2.09840 A51 2.23422 -0.00012 -0.00005 -0.00060 -0.00065 2.23357 A52 1.99733 0.00008 0.00078 -0.00097 -0.00020 1.99713 A53 2.09711 -0.00019 -0.00117 0.00106 -0.00010 2.09701 A54 2.18867 0.00011 0.00041 -0.00006 0.00035 2.18902 A55 2.12155 0.00032 0.00024 0.00087 0.00111 2.12266 A56 2.08458 -0.00015 0.00015 -0.00072 -0.00058 2.08401 A57 2.07706 -0.00017 -0.00039 -0.00015 -0.00054 2.07652 A58 2.10697 0.00012 0.00026 0.00008 0.00034 2.10731 A59 2.10740 -0.00014 -0.00045 -0.00007 -0.00051 2.10688 A60 2.06881 0.00003 0.00019 -0.00001 0.00017 2.06898 A61 2.09050 0.00018 0.00028 0.00022 0.00050 2.09101 A62 2.09848 0.00006 0.00014 0.00033 0.00047 2.09895 A63 2.09420 -0.00023 -0.00042 -0.00056 -0.00097 2.09322 A64 2.09412 -0.00036 -0.00062 -0.00047 -0.00109 2.09303 A65 2.09373 0.00006 0.00017 0.00012 0.00029 2.09401 A66 2.09534 0.00030 0.00046 0.00035 0.00080 2.09614 A67 2.09020 0.00025 0.00045 0.00037 0.00082 2.09102 A68 2.09379 -0.00026 -0.00048 -0.00054 -0.00103 2.09276 A69 2.09919 0.00000 0.00004 0.00017 0.00021 2.09940 A70 2.10751 -0.00001 0.00002 -0.00005 -0.00003 2.10748 A71 2.08001 -0.00018 -0.00055 -0.00025 -0.00080 2.07921 A72 2.09566 0.00020 0.00053 0.00030 0.00083 2.09649 A73 3.13615 0.00042 0.00209 0.01189 0.01399 3.15014 A74 3.14087 0.00004 0.00024 0.00092 0.00116 3.14203 D1 0.00320 -0.00039 -0.00435 -0.00821 -0.01255 -0.00936 D2 3.09351 -0.00024 -0.00386 -0.00379 -0.00765 3.08586 D3 -0.00984 0.00042 0.00469 0.00856 0.01326 0.00342 D4 3.13259 0.00010 0.00075 0.00306 0.00381 3.13640 D5 -2.93083 0.00040 0.00133 0.00732 0.00866 -2.92217 D6 -0.83416 0.00009 -0.00072 0.00825 0.00753 -0.82663 D7 1.25873 0.00006 -0.00129 0.00762 0.00633 1.26506 D8 0.00512 -0.00019 -0.00120 -0.00291 -0.00411 0.00101 D9 3.13692 0.00001 -0.00019 0.00082 0.00063 3.13755 D10 -0.00497 0.00007 0.00032 0.00088 0.00120 -0.00377 D11 3.13753 0.00002 -0.00020 0.00022 0.00002 3.13754 D12 -0.00027 -0.00016 -0.00123 -0.00281 -0.00403 -0.00430 D13 -3.11977 -0.00012 0.00008 -0.00262 -0.00253 -3.12231 D14 -0.00307 0.00023 0.00153 0.00358 0.00511 0.00204 D15 -3.13505 0.00003 0.00054 -0.00008 0.00046 -3.13459 D16 0.00352 0.00006 0.00058 0.00124 0.00183 0.00535 D17 -3.13893 0.00010 0.00107 0.00187 0.00295 -3.13598 D18 3.12061 -0.00000 -0.00091 0.00105 0.00015 3.12076 D19 -0.02184 0.00005 -0.00042 0.00169 0.00127 -0.02057 D20 1.80064 -0.00021 -0.00088 -0.00411 -0.00498 1.79566 D21 -0.31866 0.00009 -0.00015 -0.00149 -0.00165 -0.32030 D22 -2.39074 -0.00010 -0.00051 -0.00237 -0.00288 -2.39362 D23 -1.31402 -0.00014 0.00077 -0.00391 -0.00314 -1.31716 D24 2.84986 0.00016 0.00149 -0.00130 0.00020 2.85006 D25 0.77778 -0.00003 0.00113 -0.00217 -0.00104 0.77674 D26 0.00468 0.00025 0.00275 0.00552 0.00826 0.01293 D27 -3.08774 0.00005 0.00227 0.00120 0.00347 -3.08427 D28 -0.01255 0.00008 0.00089 0.00113 0.00202 -0.01053 D29 -3.14154 -0.00005 -0.00085 -0.00161 -0.00245 3.13919 D30 1.12599 -0.00010 0.00018 0.00119 0.00137 1.12735 D31 -0.97866 -0.00021 0.00113 -0.00186 -0.00073 -0.97939 D32 -3.05000 0.00079 0.00285 0.00518 0.00803 -3.04198 D33 -3.06220 -0.00031 -0.00031 -0.00148 -0.00179 -3.06399 D34 1.11634 -0.00042 0.00064 -0.00453 -0.00389 1.11245 D35 -0.95500 0.00058 0.00236 0.00251 0.00487 -0.95014 D36 -0.97770 -0.00036 -0.00119 -0.00012 -0.00131 -0.97901 D37 -3.08235 -0.00047 -0.00023 -0.00317 -0.00340 -3.08575 D38 1.12949 0.00053 0.00149 0.00387 0.00536 1.13485 D39 -0.05455 0.00020 0.01535 0.00257 0.01792 -0.03663 D40 3.13733 0.00026 0.01799 0.00151 0.01950 -3.12635 D41 1.97794 0.00033 0.01462 0.00602 0.02064 1.99858 D42 -1.11336 0.00040 0.01726 0.00497 0.02223 -1.09113 D43 -2.19607 -0.00043 0.01445 -0.00064 0.01381 -2.18225 D44 0.99581 -0.00037 0.01708 -0.00169 0.01540 1.01121 D45 0.12239 0.00020 0.00355 0.00129 0.00485 0.12724 D46 -3.01970 0.00025 0.00381 0.00400 0.00781 -3.01189 D47 -1.90988 -0.00045 0.00126 -0.00203 -0.00077 -1.91065 D48 1.23121 -0.00040 0.00152 0.00067 0.00220 1.23341 D49 2.26138 0.00051 0.00344 0.00352 0.00695 2.26833 D50 -0.88071 0.00056 0.00369 0.00623 0.00991 -0.87080 D51 -3.11321 0.00013 0.00099 0.00153 0.00253 -3.11068 D52 -0.02046 -0.00005 -0.00254 0.00019 -0.00236 -0.02281 D53 -0.01983 -0.00005 -0.00171 0.00248 0.00079 -0.01904 D54 3.07292 -0.00022 -0.00524 0.00113 -0.00410 3.06882 D55 0.06369 -0.00023 -0.00127 -0.00704 -0.00831 0.05538 D56 -3.12872 0.00007 -0.00028 -0.00027 -0.00054 -3.12927 D57 -3.02845 -0.00022 0.00132 -0.00822 -0.00689 -3.03534 D58 0.06232 0.00008 0.00231 -0.00144 0.00088 0.06319 D59 -3.13924 0.00001 -0.00085 0.00246 0.00161 -3.13763 D60 -0.05209 0.00000 -0.00030 -0.00046 -0.00075 -0.05284 D61 0.04952 0.00017 0.00256 0.00371 0.00627 0.05578 D62 3.13667 0.00016 0.00312 0.00078 0.00390 3.14057 D63 -3.11461 -0.00002 0.00188 -0.00511 -0.00322 -3.11784 D64 0.08238 0.00000 0.00291 -0.00422 -0.00131 0.08107 D65 0.08220 -0.00002 0.00130 -0.00217 -0.00087 0.08133 D66 -3.00400 -0.00000 0.00233 -0.00128 0.00105 -3.00296 D67 -0.03954 0.00004 -0.00064 0.00314 0.00250 -0.03704 D68 3.04402 0.00002 -0.00170 0.00220 0.00050 3.04451 D69 3.05766 0.00012 -0.00022 0.00534 0.00513 3.06280 D70 -0.03225 -0.00007 -0.00115 -0.00140 -0.00256 -0.03481 D71 0.06770 -0.00004 -0.00044 -0.00037 -0.00081 0.06689 D72 -3.12978 0.00012 0.00011 0.00441 0.00452 -3.12526 D73 -3.07340 -0.00009 -0.00069 -0.00304 -0.00373 -3.07713 D74 0.01231 0.00008 -0.00015 0.00174 0.00160 0.01390 D75 0.01503 -0.00039 -0.00430 -0.00759 -0.01188 0.00315 D76 -3.13993 -0.00025 -0.00247 -0.00467 -0.00714 3.13611 D77 -3.12748 -0.00004 0.00002 -0.00154 -0.00152 -3.12901 D78 0.00074 0.00010 0.00185 0.00137 0.00322 0.00396 D79 -3.08426 0.00008 0.00176 0.00071 0.00247 -3.08179 D80 0.05729 0.00007 0.00167 0.00041 0.00208 0.05937 D81 0.07141 -0.00007 -0.00018 -0.00235 -0.00253 0.06889 D82 -3.07022 -0.00008 -0.00027 -0.00264 -0.00291 -3.07313 D83 -3.13945 0.00000 0.00004 -0.00004 -0.00000 -3.13946 D84 0.00701 0.00001 0.00021 -0.00006 0.00015 0.00716 D85 0.00218 0.00001 0.00013 0.00025 0.00038 0.00256 D86 -3.13454 0.00002 0.00030 0.00023 0.00053 -3.13400 D87 3.13967 0.00000 0.00001 0.00001 0.00002 3.13969 D88 -0.00082 0.00000 -0.00011 0.00020 0.00010 -0.00072 D89 -0.00197 -0.00001 -0.00008 -0.00028 -0.00035 -0.00232 D90 3.14074 -0.00001 -0.00019 -0.00009 -0.00028 3.14046 D91 -0.00086 -0.00000 -0.00007 -0.00004 -0.00011 -0.00097 D92 -3.14076 -0.00000 0.00001 -0.00003 -0.00003 -3.14079 D93 3.13596 -0.00001 -0.00024 -0.00002 -0.00026 3.13570 D94 -0.00394 -0.00001 -0.00016 -0.00001 -0.00018 -0.00411 D95 -0.00070 -0.00001 -0.00004 -0.00016 -0.00020 -0.00090 D96 3.14153 -0.00000 0.00000 -0.00008 -0.00008 3.14145 D97 3.13920 -0.00001 -0.00012 -0.00016 -0.00028 3.13892 D98 -0.00176 -0.00001 -0.00008 -0.00008 -0.00016 -0.00191 D99 0.00091 0.00001 0.00009 0.00013 0.00023 0.00114 D100 -3.14113 0.00000 0.00003 0.00007 0.00010 -3.14103 D101 -3.14131 0.00001 0.00005 0.00005 0.00010 -3.14121 D102 -0.00017 -0.00000 -0.00001 -0.00001 -0.00002 -0.00019 D103 0.00043 -0.00000 -0.00003 0.00009 0.00005 0.00049 D104 3.14091 -0.00000 0.00008 -0.00011 -0.00002 3.14088 D105 -3.14071 0.00001 0.00003 0.00015 0.00018 -3.14053 D106 -0.00023 0.00000 0.00014 -0.00004 0.00010 -0.00013 Item Value Threshold Converged? Maximum Force 0.003161 0.000002 NO RMS Force 0.000493 0.000001 NO Maximum Displacement 0.070331 0.000006 NO RMS Displacement 0.020462 0.000004 NO Predicted change in Energy=-9.416671D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174125 5.324753 7.732654 2 9 0 -0.354272 7.449894 1.379764 3 9 0 2.919296 10.177735 4.802466 4 8 0 2.675026 5.919902 5.009033 5 1 0 1.725621 5.729813 4.979683 6 7 0 5.248267 6.058764 1.648730 7 7 0 4.967767 8.136565 2.526152 8 7 0 4.759555 7.180427 3.475528 9 7 0 1.856995 7.710985 8.755480 10 7 0 -0.059002 9.176323 15.990354 11 6 0 5.257296 7.410407 1.457588 12 6 0 4.928138 5.954828 2.928989 13 6 0 4.385287 7.541432 4.828722 14 6 0 2.868922 7.321560 5.116926 15 6 0 1.983687 8.113746 4.082167 16 6 0 1.172448 7.418919 3.174859 17 6 0 0.428299 8.137843 2.246433 18 6 0 0.415887 9.537129 2.229615 19 6 0 1.248158 10.207783 3.108175 20 6 0 2.023748 9.508801 3.994133 21 6 0 2.514711 7.832668 6.463898 22 6 0 2.175567 7.109507 7.595476 23 6 0 1.754005 5.484523 9.371344 24 6 0 1.628177 6.831219 9.748360 25 6 0 1.267962 7.312071 11.096506 26 6 0 1.091906 6.425233 12.172455 27 6 0 0.750433 6.897529 13.433186 28 6 0 0.579320 8.276701 13.639550 29 6 0 0.755174 9.172687 12.570888 30 6 0 1.096180 8.690040 11.314702 31 6 0 0.226846 8.767996 14.938716 32 1 0 5.487624 7.871362 0.507029 33 1 0 4.808294 5.042920 3.494320 34 1 0 1.141992 6.337570 3.139480 35 1 0 -0.283768 10.045193 1.567883 36 1 0 2.515843 8.909147 6.591216 37 1 0 1.609512 4.606233 9.984067 38 1 0 1.224227 5.357863 12.037532 39 1 0 0.617297 6.206632 14.257747 40 1 0 0.623596 10.236853 12.730517 41 1 0 1.232311 9.375924 10.487392 42 1 0 4.639399 8.589263 4.968324 43 1 0 4.953147 6.929255 5.532958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.160184 0.000000 3 F 5.717754 5.465551 0.000000 4 O 2.832528 4.968815 4.269834 0.000000 5 H 2.818524 4.499340 4.608717 0.968693 0.000000 6 N 6.855891 5.778930 5.686482 4.234676 4.859269 7 N 6.543576 5.487242 3.680247 4.041652 4.724805 8 N 5.315176 5.533179 3.759145 2.878510 3.683954 9 N 2.615502 7.704483 4.779085 4.232378 4.266022 10 N 9.381421 14.715199 11.620754 11.775763 11.674681 11 C 7.296050 5.612247 4.930777 4.637077 5.263296 12 C 5.572861 5.704312 5.037688 3.066646 3.809475 13 C 4.270331 5.862347 3.016606 2.363655 3.221580 14 C 3.363334 4.936783 2.873875 1.419113 1.964594 15 C 4.597914 3.634520 2.377865 2.479916 2.560327 16 C 5.114918 2.356735 3.648513 2.805172 2.533076 17 C 6.407808 1.355288 4.110904 4.195117 3.866822 18 C 7.149752 2.381584 3.646505 5.090502 4.875853 19 C 6.788756 3.627828 2.379963 4.902565 4.876754 20 C 5.612968 4.090111 1.379449 3.786078 3.916752 21 C 2.831145 5.850300 2.902307 2.408529 2.692129 22 C 1.790019 6.719452 4.215218 2.890382 2.991384 23 C 1.699215 8.495462 6.652728 4.479687 4.398597 24 C 2.574990 8.622428 6.109666 4.938381 4.895188 25 C 4.010744 9.852193 7.110124 6.401194 6.334707 26 C 4.700435 10.937255 8.469791 7.353655 7.254045 27 C 6.082482 12.116537 9.484358 8.696331 8.589311 28 C 6.793293 12.323050 9.337209 9.188706 9.099118 29 C 6.342597 11.377177 8.126618 8.452697 8.391754 30 C 5.031719 10.116559 6.924320 7.065966 7.020798 31 C 8.220411 13.635259 10.582070 10.616206 10.519469 32 H 8.347104 5.921744 5.510576 5.655700 6.224431 33 H 4.998174 6.075933 5.625467 2.759399 3.490129 34 H 4.815428 2.563722 4.546559 2.453542 2.023942 35 H 8.144212 2.603063 4.554087 6.133026 5.856666 36 H 3.777239 6.125864 2.229734 3.385887 3.650980 37 H 2.429798 9.272373 7.720502 5.254713 5.130280 38 H 4.408558 10.975258 8.857234 7.198646 7.085405 39 H 6.765964 12.974286 10.510528 9.479197 9.356185 40 H 7.177151 11.728724 8.253951 9.081065 9.033454 41 H 4.988747 9.443291 5.983912 6.636109 6.623620 42 H 4.937218 6.254013 2.347234 3.314500 4.082486 43 H 3.890508 6.759348 3.901640 2.546198 3.487363 6 7 8 9 10 6 N 0.000000 7 N 2.272841 0.000000 8 N 2.198672 1.363402 0.000000 9 N 8.045897 6.975855 6.048490 0.000000 10 N 15.606680 14.409519 13.558132 7.626379 0.000000 11 C 1.365121 1.323995 2.091105 8.056775 15.575069 12 C 1.323762 2.218968 1.352486 6.816451 14.347434 13 C 3.613224 2.448529 1.449667 4.673376 12.124628 14 C 4.391391 3.432418 2.507708 3.796673 11.412464 15 C 4.560926 3.365478 2.990742 4.692347 12.128750 16 C 4.559758 3.916668 3.607578 5.630030 12.993915 17 C 5.283172 4.548078 4.602944 6.677655 13.791710 18 C 5.982336 4.771701 5.096449 6.928096 13.773658 19 C 5.945184 4.296998 4.650778 6.204574 12.989346 20 C 5.272684 3.564443 3.629726 5.092187 12.180218 21 C 5.814199 4.649267 3.794087 2.387204 9.959054 22 C 6.775642 5.877863 4.863742 1.344944 8.929670 23 C 8.495786 8.013629 6.831549 2.312365 7.792796 24 C 8.905377 8.063317 7.019679 1.346163 6.878123 25 C 10.328314 9.371196 8.383785 2.446731 5.402409 26 C 11.320707 10.535754 9.468817 3.730180 4.844527 27 C 12.641496 11.759443 10.738158 4.875154 3.519545 28 C 13.057491 11.949298 11.044615 5.080023 2.596739 29 C 12.213842 10.941491 10.135568 4.231775 3.515059 30 C 10.844097 9.619466 8.783615 2.843766 4.840727 31 C 14.462999 13.302135 12.428616 6.481286 1.163779 32 H 2.155524 2.101771 3.133602 9.013553 16.498525 33 H 2.152143 3.245523 2.138146 6.596100 14.033048 34 H 4.377392 4.271897 3.729624 5.825544 13.215365 35 H 6.819205 5.669194 6.105825 7.854485 14.450367 36 H 6.326056 4.809736 4.210727 2.560022 9.749103 37 H 9.210224 8.908514 7.675306 3.348158 7.729498 38 H 11.162946 10.592527 9.440773 4.087719 5.643768 39 H 13.433356 12.660235 11.591498 5.837369 3.504051 40 H 12.714165 11.287696 10.587856 4.868490 3.495312 41 H 10.259308 8.880934 8.150331 2.482292 5.655963 42 H 4.218275 2.505387 2.056136 4.780763 11.996031 43 H 3.991500 3.240169 2.081726 4.536729 11.812201 11 12 13 14 15 11 C 0.000000 12 C 2.095727 0.000000 13 C 3.484553 2.533966 0.000000 14 C 4.370696 3.300817 1.559093 0.000000 15 C 4.254365 3.828909 2.579258 1.575413 0.000000 16 C 4.431149 4.038468 3.615606 2.580528 1.401464 17 C 4.946782 5.047770 4.762528 3.855215 2.406186 18 C 5.343989 5.803655 5.147262 4.388928 2.813532 19 C 5.159742 5.626898 4.462207 3.871981 2.423768 20 C 4.614451 4.711766 3.184956 2.599809 1.398404 21 C 5.723917 4.674024 2.501535 1.483588 2.456346 22 C 6.874683 5.539497 3.567121 2.582425 3.659051 23 C 8.866206 7.197239 5.638256 4.766321 5.911088 24 C 9.068785 7.626377 5.684091 4.819758 5.820396 25 C 10.432315 9.052476 7.003959 6.190197 7.096189 26 C 11.538172 10.018963 8.125434 7.330872 8.312588 27 C 12.805851 11.343723 9.362883 8.592321 9.510082 28 C 13.078002 11.790651 9.625835 8.876356 9.661386 29 C 12.119413 10.987924 8.705162 7.965937 8.642279 30 C 10.775669 9.616937 7.362436 6.589976 7.309538 31 C 14.453003 13.200364 11.000413 10.273281 11.017223 32 H 1.081246 3.138792 4.472251 5.330200 5.011780 33 H 3.155135 1.079602 2.863935 3.403853 4.213543 34 H 4.573343 3.811260 3.849907 2.803714 2.179888 35 H 6.136583 6.763701 6.221090 5.472964 3.897879 36 H 6.009652 5.287634 2.910644 2.195138 2.685364 37 H 9.688682 7.912403 6.549649 5.713859 6.875688 38 H 11.507120 9.850933 8.168673 7.379425 8.453373 39 H 13.668312 12.123841 10.241384 9.479847 10.442535 40 H 12.511550 11.529734 9.157181 8.456192 9.008406 41 H 10.079739 9.082538 6.732546 5.978363 6.571497 42 H 3.754566 3.344025 1.087204 2.182600 2.839753 43 H 4.114931 2.780429 1.092325 2.161245 3.510771 16 17 18 19 20 16 C 0.000000 17 C 1.390174 0.000000 18 C 2.439812 1.399442 0.000000 19 C 2.790688 2.387346 1.383590 0.000000 20 C 2.400735 2.734857 2.387372 1.369320 0.000000 21 C 3.576400 4.715216 5.023884 4.301884 3.024931 22 C 4.543549 5.720375 6.146730 5.531299 4.330050 23 C 6.517402 7.717640 8.319764 7.860811 6.721754 24 C 6.615436 7.708818 8.082272 7.459065 6.359013 25 C 7.922943 8.928086 9.181431 8.496997 7.472652 26 C 9.052659 10.094520 10.440353 9.823099 8.789862 27 C 10.280234 11.259911 11.515182 10.854094 9.876021 28 C 10.516527 11.394965 11.480506 10.727827 9.830489 29 C 9.567402 10.381336 10.353254 9.531914 8.676576 30 C 8.238847 9.109583 9.149818 8.347079 7.424384 31 C 11.878657 12.709514 12.733757 11.961512 11.115824 32 H 5.093405 5.356613 5.609332 5.495261 5.180689 33 H 4.355090 5.506371 6.410198 6.284862 5.286549 34 H 1.082356 2.132574 3.404741 3.871795 3.400681 35 H 3.405914 2.146032 1.088822 2.178470 3.391023 36 H 3.961942 4.881587 4.881367 3.927474 2.710457 37 H 7.380213 8.587113 9.266607 8.876138 7.751521 38 H 9.099319 10.209183 10.691816 10.161482 9.086572 39 H 11.162806 12.167045 12.482338 11.862552 10.873095 40 H 9.977604 10.693924 10.526239 9.642633 8.877774 41 H 7.570112 8.372138 8.299604 7.425974 6.542663 42 H 4.075043 5.034465 5.122210 4.192884 2.938746 43 H 4.482643 5.721554 6.188684 5.509561 4.195643 21 22 23 24 25 21 C 0.000000 22 C 1.385081 0.000000 23 C 3.813882 2.443766 0.000000 24 C 3.546340 2.238747 1.404124 0.000000 25 C 4.825604 3.622428 2.559757 1.475964 0.000000 26 C 6.049204 4.753030 3.028124 2.515681 1.405399 27 C 7.249699 6.012886 4.416141 3.788506 2.428942 28 C 7.445326 6.359338 5.233902 4.281458 2.805675 29 C 6.495148 5.570364 4.983703 3.769784 2.428712 30 C 5.126169 4.182799 3.805879 2.488305 1.405673 31 C 8.827893 7.776328 6.641464 5.714423 4.238658 32 H 6.657628 7.861058 9.910247 10.068735 11.412948 33 H 4.675640 5.293535 6.638004 7.240454 8.687705 34 H 3.895053 4.638973 6.319682 6.645100 8.017467 35 H 6.057864 7.141321 9.265324 8.994740 10.033567 36 H 1.083983 2.088787 4.476334 3.882434 4.940192 37 H 4.860129 3.506018 1.080602 2.237514 2.945460 38 H 6.233410 4.868795 2.721262 2.752138 2.169418 39 H 8.184635 6.901394 5.068578 4.663321 3.411570 40 H 6.973301 6.209472 5.928449 4.636893 3.411678 41 H 4.496075 3.793357 4.081756 2.679254 2.152157 42 H 2.706193 3.893851 6.111587 5.916665 7.110022 43 H 2.762024 3.464306 5.201439 5.369790 6.684325 26 27 28 29 30 26 C 0.000000 27 C 1.388924 0.000000 28 C 2.417240 1.404985 0.000000 29 C 2.796541 2.433089 1.405615 0.000000 30 C 2.421799 2.796535 2.417212 1.388250 0.000000 31 C 3.726804 2.457522 1.432983 2.459576 3.727640 32 H 12.549733 13.801263 14.025650 13.024064 11.694478 33 H 9.541087 10.894350 11.457192 10.764146 9.393596 34 H 9.033540 10.316359 10.692442 9.855911 8.507084 35 H 11.289532 12.319203 12.231011 11.086333 9.936859 36 H 6.272772 7.346825 7.336834 6.239062 4.937082 37 H 2.892355 4.229004 5.281684 5.317333 4.325688 38 H 1.083970 2.131409 3.391458 3.880382 3.412079 39 H 2.149763 1.083958 2.160740 3.414965 3.880484 40 H 3.880618 3.414809 2.161133 1.084087 2.149534 41 H 3.400843 3.879736 3.401586 2.147073 1.083241 42 H 8.316685 9.467836 9.579776 8.557253 7.269187 43 H 7.697151 8.948598 9.309286 8.496377 7.169736 31 32 33 34 35 31 C 0.000000 32 H 15.386791 0.000000 33 H 12.877890 4.169590 0.000000 34 H 12.081657 5.307243 3.904331 0.000000 35 H 13.441396 6.257789 7.393443 4.271905 0.000000 36 H 8.656801 6.850241 5.458370 4.518291 5.861936 37 H 6.616690 10.747794 7.248429 7.075626 10.197987 38 H 4.587009 12.547778 9.269908 8.952202 11.569730 39 H 2.678947 14.682427 11.609050 11.131411 13.288308 40 H 2.681622 13.366673 11.392803 10.366346 11.201090 41 H 4.603783 10.953495 8.970264 7.951828 9.072158 42 H 10.904646 4.597610 3.844186 4.543858 6.157946 43 H 10.685840 5.141322 2.781238 4.539133 7.270225 36 37 38 39 40 36 H 0.000000 37 H 5.554093 0.000000 38 H 6.628896 2.220385 0.000000 39 H 8.347681 4.670129 2.453187 0.000000 40 H 6.560062 6.341837 4.964426 4.309891 0.000000 41 H 4.128623 4.810985 4.306718 4.963692 2.478576 42 H 2.691764 7.085367 8.489938 10.399405 8.893417 43 H 3.313658 6.032304 7.660522 9.769530 9.027184 41 42 43 41 H 0.000000 42 H 6.533544 0.000000 43 H 6.661624 1.781257 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): 0.3094852 0.0577758 0.0546057 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 2786.9403017355 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-56841.chk" B after Tr= -0.021309 0.007132 -0.001404 Rot= 1.000000 -0.000087 0.000070 0.000837 Ang= -0.10 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2529. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2326 2147. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3038. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2610 1223. Error on total polarization charges = 0.00847 SCF Done: E(RB3LYP) = -1754.74506246 A.U. after 12 cycles NFock= 12 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 0.000363039 -0.000293470 -0.000458811 2 9 0.000275193 0.000277399 0.000262762 3 9 0.000039161 -0.000065116 0.000250818 4 8 0.000363406 -0.000359219 0.000287236 5 1 -0.000346042 0.000016959 -0.000017078 6 7 -0.000007509 0.000551056 0.000516103 7 7 0.000306667 -0.000635753 -0.000248558 8 7 -0.000410193 -0.000042838 0.001073619 9 7 0.000087939 -0.000001663 0.000237992 10 7 0.000017000 -0.000376134 -0.000013737 11 6 -0.000057923 0.000372044 -0.000997892 12 6 0.000073439 -0.000236930 -0.000088518 13 6 0.000109290 -0.000009999 -0.000353752 14 6 0.000315887 0.000611885 -0.000623995 15 6 -0.000061594 -0.000467163 0.000246687 16 6 -0.000059798 0.000077582 0.000178940 17 6 -0.000280137 -0.000313019 -0.000113448 18 6 0.000064457 0.000391552 0.000040875 19 6 -0.000008536 -0.000688593 -0.000089738 20 6 -0.000095024 0.000405459 -0.000180718 21 6 -0.000323608 0.000127644 0.000402209 22 6 -0.000301088 0.000218439 -0.000026208 23 6 -0.000286015 0.000122998 0.000216931 24 6 0.000219916 0.000009161 -0.000357915 25 6 0.000047201 -0.000191129 -0.000013706 26 6 -0.000063273 0.000178457 0.000123337 27 6 0.000088820 -0.000018262 -0.000366722 28 6 -0.000054993 -0.000256702 0.000283214 29 6 0.000041906 -0.000183530 -0.000131911 30 6 -0.000071805 0.000207200 0.000185403 31 6 0.000004026 0.000735816 -0.000119694 32 1 0.000047334 0.000041515 -0.000109869 33 1 -0.000037185 -0.000076023 0.000053591 34 1 0.000063354 -0.000079567 -0.000201346 35 1 0.000028317 0.000039326 0.000001085 36 1 0.000038203 0.000057251 -0.000018957 37 1 -0.000040006 0.000018931 0.000065152 38 1 0.000018603 -0.000111161 -0.000043884 39 1 -0.000010774 -0.000035836 0.000062291 40 1 -0.000016827 0.000077827 0.000043374 41 1 0.000021033 -0.000022750 -0.000038657 42 1 -0.000060351 0.000031632 0.000008032 43 1 -0.000041509 -0.000105274 0.000075462 ------------------------------------------------------------------- Cartesian Forces: Max 0.001073619 RMS 0.000269519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000759085 RMS 0.000174023 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= -8.61D-05 DEPred=-9.42D-05 R= 9.14D-01 TightC=F SS= 1.41D+00 RLast= 6.53D-02 DXNew= 4.0092D-01 1.9581D-01 Trust test= 9.14D-01 RLast= 6.53D-02 DXMaxT set to 2.38D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00230 0.00820 0.01020 0.01070 0.01079 Eigenvalues --- 0.01327 0.01390 0.01474 0.01500 0.01607 Eigenvalues --- 0.01649 0.01732 0.01759 0.01813 0.01960 Eigenvalues --- 0.02020 0.02021 0.02035 0.02085 0.02093 Eigenvalues --- 0.02099 0.02129 0.02129 0.02130 0.02161 Eigenvalues --- 0.02162 0.02166 0.02170 0.02233 0.02239 Eigenvalues --- 0.02254 0.02315 0.02404 0.02438 0.02450 Eigenvalues --- 0.02557 0.03343 0.04367 0.05460 0.06627 Eigenvalues --- 0.07258 0.08006 0.09485 0.12472 0.13083 Eigenvalues --- 0.15980 0.15993 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16007 0.16056 Eigenvalues --- 0.16237 0.17026 0.19663 0.22001 0.22090 Eigenvalues --- 0.22832 0.22964 0.23488 0.23586 0.23679 Eigenvalues --- 0.23821 0.23982 0.24789 0.24961 0.24974 Eigenvalues --- 0.24989 0.24997 0.24999 0.24999 0.25350 Eigenvalues --- 0.25977 0.26375 0.27121 0.28406 0.33249 Eigenvalues --- 0.34006 0.34353 0.34685 0.34992 0.35002 Eigenvalues --- 0.35142 0.35346 0.35386 0.35402 0.35540 Eigenvalues --- 0.35621 0.35810 0.35876 0.35935 0.36677 Eigenvalues --- 0.38661 0.40555 0.41135 0.41356 0.41888 Eigenvalues --- 0.42865 0.43556 0.43996 0.44778 0.44935 Eigenvalues --- 0.45521 0.45811 0.46084 0.46156 0.47688 Eigenvalues --- 0.48054 0.48541 0.50340 0.50403 0.51290 Eigenvalues --- 0.52468 0.52901 0.53152 0.54612 0.55213 Eigenvalues --- 0.58404 0.61984 1.25592 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-4.65727452D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.94326 0.05674 Iteration 1 RMS(Cart)= 0.00660643 RMS(Int)= 0.00007199 Iteration 2 RMS(Cart)= 0.00007363 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38265 0.00018 -0.00003 0.00050 0.00047 3.38312 R2 3.21105 0.00029 -0.00003 0.00048 0.00046 3.21151 R3 2.56112 -0.00047 0.00001 -0.00048 -0.00048 2.56065 R4 2.60678 0.00014 -0.00010 0.00125 0.00115 2.60793 R5 1.83056 0.00034 -0.00008 0.00090 0.00082 1.83139 R6 2.68174 0.00032 0.00002 0.00021 0.00023 2.68197 R7 2.57970 -0.00010 0.00002 -0.00031 -0.00029 2.57942 R8 2.50155 0.00019 0.00002 0.00015 0.00017 2.50172 R9 2.57646 0.00049 0.00000 0.00063 0.00063 2.57709 R10 2.50199 0.00000 -0.00001 0.00008 0.00007 2.50206 R11 2.55583 0.00005 -0.00003 0.00018 0.00015 2.55598 R12 2.73947 -0.00020 0.00002 -0.00044 -0.00042 2.73905 R13 2.54158 -0.00011 -0.00006 0.00034 0.00028 2.54186 R14 2.54388 -0.00031 0.00005 -0.00091 -0.00086 2.54302 R15 2.19922 -0.00015 0.00001 -0.00015 -0.00014 2.19908 R16 2.04326 0.00012 -0.00002 0.00034 0.00032 2.04358 R17 2.04015 0.00010 -0.00002 0.00031 0.00029 2.04044 R18 2.94626 -0.00007 0.00001 -0.00017 -0.00016 2.94610 R19 2.05452 0.00002 -0.00005 0.00033 0.00028 2.05480 R20 2.06420 0.00009 -0.00004 0.00042 0.00037 2.06457 R21 2.97710 -0.00046 0.00030 -0.00300 -0.00270 2.97440 R22 2.80357 0.00017 -0.00008 0.00103 0.00094 2.80452 R23 2.64838 0.00001 -0.00004 0.00029 0.00025 2.64864 R24 2.64260 -0.00003 0.00018 -0.00101 -0.00083 2.64177 R25 2.62705 0.00006 -0.00002 0.00023 0.00021 2.62726 R26 2.04536 0.00008 -0.00001 0.00023 0.00022 2.04558 R27 2.64456 0.00010 0.00006 -0.00038 -0.00032 2.64424 R28 2.61461 -0.00037 -0.00005 0.00003 -0.00002 2.61459 R29 2.05758 -0.00000 -0.00001 0.00010 0.00009 2.05767 R30 2.58764 -0.00033 -0.00003 -0.00016 -0.00019 2.58745 R31 2.61742 -0.00035 -0.00002 -0.00055 -0.00057 2.61686 R32 2.04843 0.00005 -0.00004 0.00022 0.00018 2.04861 R33 2.65341 -0.00007 -0.00003 0.00031 0.00028 2.65369 R34 2.04204 0.00003 -0.00002 0.00017 0.00015 2.04220 R35 2.78917 -0.00003 0.00001 -0.00016 -0.00015 2.78902 R36 2.65582 -0.00010 0.00002 -0.00027 -0.00025 2.65557 R37 2.65634 0.00013 0.00003 0.00003 0.00006 2.65639 R38 2.62469 -0.00014 -0.00003 -0.00004 -0.00007 2.62462 R39 2.04841 0.00012 -0.00003 0.00041 0.00038 2.04879 R40 2.65504 0.00009 0.00003 -0.00003 -0.00000 2.65503 R41 2.04838 0.00007 -0.00002 0.00027 0.00024 2.04863 R42 2.65623 -0.00004 0.00001 -0.00014 -0.00012 2.65610 R43 2.70795 -0.00000 -0.00003 0.00020 0.00017 2.70812 R44 2.62341 -0.00012 -0.00003 0.00003 -0.00001 2.62340 R45 2.04863 0.00009 -0.00002 0.00027 0.00025 2.04888 R46 2.04703 0.00002 -0.00002 0.00017 0.00015 2.04718 A1 1.55115 -0.00028 -0.00005 -0.00031 -0.00036 1.55079 A2 1.90714 -0.00015 0.00012 -0.00138 -0.00125 1.90588 A3 1.78724 0.00065 -0.00001 0.00189 0.00187 1.78911 A4 1.78315 0.00069 -0.00001 0.00213 0.00212 1.78527 A5 1.91248 -0.00045 0.00002 -0.00125 -0.00123 1.91125 A6 2.11154 0.00021 0.00002 0.00049 0.00050 2.11205 A7 2.25887 0.00025 -0.00003 0.00077 0.00073 2.25961 A8 1.96507 -0.00017 -0.00008 -0.00009 -0.00018 1.96489 A9 2.01373 -0.00076 0.00000 -0.00239 -0.00239 2.01135 A10 2.14911 0.00036 0.00000 0.00112 0.00112 2.15023 A11 2.12033 0.00039 -0.00001 0.00125 0.00124 2.12158 A12 1.92817 -0.00013 -0.00000 -0.00037 -0.00038 1.92779 A13 2.21380 0.00008 0.00004 -0.00003 0.00001 2.21381 A14 2.14121 0.00005 -0.00004 0.00040 0.00036 2.14158 A15 1.96983 -0.00007 -0.00005 -0.00004 -0.00008 1.96975 A16 1.87499 0.00007 0.00010 -0.00006 0.00004 1.87503 A17 1.90501 0.00004 -0.00008 0.00048 0.00039 1.90541 A18 1.91719 -0.00002 0.00012 -0.00086 -0.00074 1.91645 A19 1.88326 -0.00005 -0.00003 -0.00035 -0.00038 1.88288 A20 1.91330 0.00003 -0.00007 0.00088 0.00081 1.91411 A21 1.83188 -0.00011 -0.00017 0.00092 0.00075 1.83263 A22 1.94975 0.00019 -0.00010 0.00101 0.00092 1.95067 A23 1.95700 -0.00012 -0.00028 -0.00031 -0.00058 1.95642 A24 1.93283 0.00007 0.00018 -0.00028 -0.00009 1.93274 A25 1.92992 0.00024 0.00010 0.00043 0.00053 1.93045 A26 1.86392 -0.00024 0.00025 -0.00171 -0.00146 1.86246 A27 2.09576 0.00054 -0.00032 0.00270 0.00238 2.09814 A28 2.12573 -0.00056 0.00036 -0.00288 -0.00251 2.12322 A29 2.06057 0.00003 -0.00004 0.00010 0.00006 2.06063 A30 2.07810 -0.00013 0.00008 -0.00082 -0.00073 2.07737 A31 2.13267 0.00017 -0.00009 0.00105 0.00096 2.13363 A32 2.07119 -0.00005 0.00002 -0.00041 -0.00039 2.07080 A33 2.06423 0.00004 -0.00002 0.00014 0.00012 2.06435 A34 2.08833 -0.00008 0.00006 -0.00064 -0.00058 2.08775 A35 2.12923 0.00005 -0.00003 0.00057 0.00054 2.12978 A36 2.06201 -0.00015 -0.00004 0.00012 0.00008 2.06209 A37 2.07096 0.00012 0.00002 0.00012 0.00015 2.07111 A38 2.14869 0.00003 0.00002 -0.00023 -0.00020 2.14849 A39 2.09916 0.00027 0.00011 -0.00076 -0.00066 2.09850 A40 2.05497 -0.00018 0.00026 -0.00200 -0.00174 2.05323 A41 2.09360 0.00025 -0.00020 0.00122 0.00102 2.09462 A42 2.13381 -0.00007 -0.00008 0.00087 0.00079 2.13460 A43 2.23997 -0.00050 -0.00018 -0.00101 -0.00119 2.23878 A44 2.03590 0.00022 0.00017 -0.00005 0.00012 2.03602 A45 2.00732 0.00029 0.00001 0.00105 0.00106 2.00839 A46 1.96017 0.00025 0.00009 0.00016 0.00025 1.96042 A47 2.19368 -0.00037 -0.00013 -0.00037 -0.00050 2.19318 A48 2.12838 0.00011 0.00003 0.00019 0.00022 2.12860 A49 1.95118 0.00001 0.00003 -0.00007 -0.00004 1.95114 A50 2.09840 0.00007 -0.00006 0.00068 0.00062 2.09902 A51 2.23357 -0.00008 0.00004 -0.00060 -0.00057 2.23300 A52 1.99713 0.00019 0.00001 0.00035 0.00036 1.99749 A53 2.09701 -0.00013 0.00001 -0.00027 -0.00026 2.09674 A54 2.18902 -0.00006 -0.00002 -0.00008 -0.00010 2.18892 A55 2.12266 0.00002 -0.00006 0.00043 0.00036 2.12303 A56 2.08401 0.00000 0.00003 -0.00022 -0.00018 2.08382 A57 2.07652 -0.00002 0.00003 -0.00021 -0.00018 2.07634 A58 2.10731 -0.00001 -0.00002 0.00004 0.00002 2.10733 A59 2.10688 -0.00003 0.00003 -0.00025 -0.00022 2.10666 A60 2.06898 0.00004 -0.00001 0.00021 0.00020 2.06918 A61 2.09101 0.00008 -0.00003 0.00040 0.00037 2.09138 A62 2.09895 -0.00003 -0.00003 0.00009 0.00006 2.09902 A63 2.09322 -0.00005 0.00006 -0.00049 -0.00043 2.09279 A64 2.09303 -0.00009 0.00006 -0.00059 -0.00053 2.09250 A65 2.09401 0.00018 -0.00002 0.00066 0.00064 2.09465 A66 2.09614 -0.00010 -0.00005 -0.00007 -0.00011 2.09603 A67 2.09102 0.00003 -0.00005 0.00036 0.00031 2.09133 A68 2.09276 -0.00005 0.00006 -0.00052 -0.00047 2.09230 A69 2.09940 0.00002 -0.00001 0.00017 0.00015 2.09956 A70 2.10748 0.00000 0.00000 0.00001 0.00001 2.10749 A71 2.07921 -0.00005 0.00005 -0.00045 -0.00041 2.07880 A72 2.09649 0.00004 -0.00005 0.00045 0.00040 2.09689 A73 3.15014 -0.00076 -0.00079 -0.03068 -0.03147 3.11867 A74 3.14203 -0.00004 -0.00007 -0.00132 -0.00138 3.14065 D1 -0.00936 0.00014 0.00071 0.00339 0.00411 -0.00525 D2 3.08586 0.00008 0.00043 0.00290 0.00333 3.08920 D3 0.00342 -0.00014 -0.00075 -0.00315 -0.00390 -0.00048 D4 3.13640 -0.00005 -0.00022 -0.00131 -0.00153 3.13487 D5 -2.92217 0.00002 -0.00049 0.00369 0.00320 -2.91897 D6 -0.82663 0.00013 -0.00043 0.00447 0.00404 -0.82259 D7 1.26506 -0.00013 -0.00036 0.00276 0.00241 1.26746 D8 0.00101 0.00011 0.00023 0.00213 0.00236 0.00337 D9 3.13755 -0.00003 -0.00004 -0.00073 -0.00077 3.13678 D10 -0.00377 -0.00004 -0.00007 -0.00082 -0.00089 -0.00465 D11 3.13754 -0.00006 -0.00000 -0.00170 -0.00170 3.13584 D12 -0.00430 0.00009 0.00023 0.00179 0.00202 -0.00228 D13 -3.12231 0.00007 0.00014 0.00165 0.00179 -3.12051 D14 0.00204 -0.00012 -0.00029 -0.00246 -0.00275 -0.00071 D15 -3.13459 0.00001 -0.00003 0.00035 0.00032 -3.13426 D16 0.00535 -0.00003 -0.00010 -0.00063 -0.00073 0.00461 D17 -3.13598 -0.00002 -0.00017 0.00021 0.00004 -3.13594 D18 3.12076 -0.00001 -0.00001 -0.00048 -0.00049 3.12027 D19 -0.02057 -0.00000 -0.00007 0.00036 0.00029 -0.02028 D20 1.79566 0.00002 0.00028 -0.00131 -0.00103 1.79463 D21 -0.32030 0.00004 0.00009 -0.00017 -0.00008 -0.32038 D22 -2.39362 -0.00006 0.00016 -0.00145 -0.00129 -2.39491 D23 -1.31716 0.00002 0.00018 -0.00145 -0.00128 -1.31844 D24 2.85006 0.00003 -0.00001 -0.00031 -0.00033 2.84974 D25 0.77674 -0.00007 0.00006 -0.00159 -0.00153 0.77521 D26 0.01293 -0.00011 -0.00047 -0.00269 -0.00316 0.00978 D27 -3.08427 -0.00003 -0.00020 -0.00220 -0.00240 -3.08667 D28 -0.01053 -0.00000 -0.00011 0.00026 0.00015 -0.01038 D29 3.13919 0.00003 0.00014 0.00104 0.00117 3.14037 D30 1.12735 0.00007 -0.00008 -0.00219 -0.00227 1.12509 D31 -0.97939 -0.00013 0.00004 -0.00380 -0.00376 -0.98315 D32 -3.04198 -0.00002 -0.00046 -0.00177 -0.00223 -3.04420 D33 -3.06399 0.00009 0.00010 -0.00288 -0.00278 -3.06677 D34 1.11245 -0.00010 0.00022 -0.00450 -0.00428 1.10817 D35 -0.95014 0.00001 -0.00028 -0.00247 -0.00274 -0.95288 D36 -0.97901 0.00009 0.00007 -0.00252 -0.00245 -0.98146 D37 -3.08575 -0.00010 0.00019 -0.00414 -0.00395 -3.08970 D38 1.13485 0.00001 -0.00030 -0.00211 -0.00241 1.13243 D39 -0.03663 -0.00017 -0.00102 0.00143 0.00041 -0.03622 D40 -3.12635 -0.00017 -0.00111 0.00322 0.00212 -3.12424 D41 1.99858 -0.00014 -0.00117 0.00303 0.00186 2.00044 D42 -1.09113 -0.00015 -0.00126 0.00482 0.00356 -1.08757 D43 -2.18225 0.00003 -0.00078 0.00233 0.00155 -2.18071 D44 1.01121 0.00003 -0.00087 0.00413 0.00325 1.01446 D45 0.12724 -0.00006 -0.00027 -0.00158 -0.00186 0.12538 D46 -3.01189 -0.00006 -0.00044 -0.00053 -0.00098 -3.01287 D47 -1.91065 0.00000 0.00004 -0.00282 -0.00277 -1.91342 D48 1.23341 0.00000 -0.00012 -0.00177 -0.00189 1.23152 D49 2.26833 -0.00007 -0.00039 -0.00167 -0.00207 2.26627 D50 -0.87080 -0.00007 -0.00056 -0.00062 -0.00118 -0.87198 D51 -3.11068 0.00002 -0.00014 0.00148 0.00134 -3.10934 D52 -0.02281 -0.00007 0.00013 -0.00246 -0.00233 -0.02514 D53 -0.01904 0.00001 -0.00004 -0.00034 -0.00038 -0.01943 D54 3.06882 -0.00009 0.00023 -0.00428 -0.00405 3.06477 D55 0.05538 -0.00010 0.00047 -0.00421 -0.00373 0.05165 D56 -3.12927 -0.00002 0.00003 -0.00192 -0.00189 -3.13115 D57 -3.03534 -0.00012 0.00039 -0.00253 -0.00214 -3.03748 D58 0.06319 -0.00004 -0.00005 -0.00024 -0.00029 0.06291 D59 -3.13763 -0.00004 -0.00009 -0.00037 -0.00046 -3.13809 D60 -0.05284 0.00002 0.00004 0.00110 0.00114 -0.05170 D61 0.05578 0.00004 -0.00036 0.00339 0.00303 0.05882 D62 3.14057 0.00011 -0.00022 0.00486 0.00463 -3.13798 D63 -3.11784 0.00004 0.00018 0.00029 0.00048 -3.11736 D64 0.08107 0.00003 0.00007 -0.00003 0.00004 0.08111 D65 0.08133 -0.00003 0.00005 -0.00122 -0.00117 0.08016 D66 -3.00296 -0.00004 -0.00006 -0.00155 -0.00161 -3.00456 D67 -0.03704 0.00001 -0.00014 0.00062 0.00047 -0.03656 D68 3.04451 0.00002 -0.00003 0.00097 0.00094 3.04546 D69 3.06280 0.00011 -0.00029 0.00236 0.00207 3.06487 D70 -0.03481 0.00003 0.00015 0.00010 0.00025 -0.03457 D71 0.06689 -0.00000 0.00005 -0.00031 -0.00026 0.06663 D72 -3.12526 -0.00007 -0.00026 -0.00085 -0.00111 -3.12637 D73 -3.07713 -0.00000 0.00021 -0.00135 -0.00114 -3.07826 D74 0.01390 -0.00007 -0.00009 -0.00189 -0.00198 0.01193 D75 0.00315 0.00011 0.00067 0.00240 0.00308 0.00623 D76 3.13611 0.00008 0.00041 0.00158 0.00199 3.13810 D77 -3.12901 0.00001 0.00009 0.00039 0.00047 -3.12853 D78 0.00396 -0.00002 -0.00018 -0.00043 -0.00062 0.00334 D79 -3.08179 -0.00003 -0.00014 -0.00146 -0.00160 -3.08339 D80 0.05937 -0.00003 -0.00012 -0.00127 -0.00139 0.05798 D81 0.06889 0.00000 0.00014 -0.00060 -0.00045 0.06843 D82 -3.07313 0.00001 0.00017 -0.00041 -0.00025 -3.07338 D83 -3.13946 0.00000 0.00000 0.00009 0.00009 -3.13936 D84 0.00716 0.00000 -0.00001 0.00016 0.00015 0.00731 D85 0.00256 -0.00001 -0.00002 -0.00009 -0.00011 0.00245 D86 -3.13400 -0.00000 -0.00003 -0.00003 -0.00006 -3.13406 D87 3.13969 -0.00000 -0.00000 -0.00014 -0.00014 3.13955 D88 -0.00072 -0.00001 -0.00001 -0.00025 -0.00026 -0.00098 D89 -0.00232 0.00000 0.00002 0.00004 0.00006 -0.00226 D90 3.14046 -0.00000 0.00002 -0.00007 -0.00006 3.14040 D91 -0.00097 0.00000 0.00001 0.00006 0.00007 -0.00090 D92 -3.14079 0.00000 0.00000 0.00007 0.00007 -3.14072 D93 3.13570 0.00000 0.00001 -0.00000 0.00001 3.13572 D94 -0.00411 0.00000 0.00001 0.00000 0.00001 -0.00410 D95 -0.00090 0.00000 0.00001 0.00002 0.00003 -0.00087 D96 3.14145 0.00000 0.00000 -0.00000 0.00000 3.14145 D97 3.13892 0.00000 0.00002 0.00001 0.00003 3.13895 D98 -0.00191 0.00000 0.00001 -0.00001 -0.00000 -0.00191 D99 0.00114 -0.00000 -0.00001 -0.00007 -0.00008 0.00106 D100 -3.14103 -0.00000 -0.00001 -0.00002 -0.00002 -3.14105 D101 -3.14121 -0.00000 -0.00001 -0.00005 -0.00005 -3.14126 D102 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D103 0.00049 0.00000 -0.00000 0.00004 0.00003 0.00052 D104 3.14088 0.00000 0.00000 0.00015 0.00015 3.14104 D105 -3.14053 -0.00000 -0.00001 -0.00001 -0.00002 -3.14055 D106 -0.00013 0.00000 -0.00001 0.00010 0.00010 -0.00003 Item Value Threshold Converged? Maximum Force 0.000759 0.000002 NO RMS Force 0.000174 0.000001 NO Maximum Displacement 0.058899 0.000006 NO RMS Displacement 0.006611 0.000004 NO Predicted change in Energy=-2.331982D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178152 5.327485 7.731725 2 9 0 -0.359967 7.450973 1.386054 3 9 0 2.922741 10.172538 4.804452 4 8 0 2.680080 5.920352 5.012452 5 1 0 1.730386 5.729639 4.982161 6 7 0 5.250583 6.054475 1.650727 7 7 0 4.963382 8.133011 2.519501 8 7 0 4.760288 7.180589 3.474185 9 7 0 1.860543 7.713746 8.755742 10 7 0 -0.064134 9.145155 16.000280 11 6 0 5.252247 7.404904 1.452037 12 6 0 4.933525 5.953578 2.932086 13 6 0 4.386637 7.546122 4.826094 14 6 0 2.871388 7.322744 5.116995 15 6 0 1.983394 8.111515 4.084166 16 6 0 1.169506 7.417109 3.178703 17 6 0 0.424873 8.137350 2.251523 18 6 0 0.415468 9.536473 2.233217 19 6 0 1.250238 10.206356 3.109976 20 6 0 2.025481 9.506000 3.994998 21 6 0 2.516925 7.835623 6.463778 22 6 0 2.178396 7.112543 7.595226 23 6 0 1.752653 5.486871 9.369315 24 6 0 1.629444 6.833711 9.747236 25 6 0 1.268204 7.314194 11.095154 26 6 0 1.087667 6.427254 12.170103 27 6 0 0.745184 6.899671 13.430476 28 6 0 0.577370 8.279086 13.637914 29 6 0 0.757654 9.175051 12.570059 30 6 0 1.099701 8.692474 11.314133 31 6 0 0.223840 8.770911 14.936692 32 1 0 5.478934 7.862910 0.498986 33 1 0 4.818483 5.042989 3.500824 34 1 0 1.139402 6.335710 3.141021 35 1 0 -0.283598 10.045503 1.571528 36 1 0 2.516767 8.912371 6.589611 37 1 0 1.605408 4.608746 9.981764 38 1 0 1.217362 5.359443 12.034497 39 1 0 0.608606 6.208587 14.254487 40 1 0 0.628599 10.239543 12.730464 41 1 0 1.239418 9.378365 10.487321 42 1 0 4.636784 8.595717 4.960672 43 1 0 4.956987 6.938611 5.532661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.156731 0.000000 3 F 5.709455 5.465210 0.000000 4 O 2.828051 4.973474 4.264180 0.000000 5 H 2.814663 4.501616 4.603546 0.969128 0.000000 6 N 6.851780 5.787791 5.685356 4.233989 4.857546 7 N 6.541847 5.485245 3.680337 4.040313 4.721563 8 N 5.313010 5.536281 3.754723 2.877799 3.682330 9 N 2.616052 7.701429 4.773533 4.230854 4.265388 10 N 9.379310 14.715074 11.632864 11.775502 11.674118 11 C 7.293848 5.612791 4.932047 4.636430 5.260398 12 C 5.569614 5.714321 5.034742 3.067089 3.809600 13 C 4.271118 5.862864 3.006912 2.364359 3.221745 14 C 3.361316 4.937410 2.867341 1.419236 1.964191 15 C 4.592759 3.634208 2.376762 2.479572 2.558073 16 C 5.110177 2.356698 3.648188 2.807980 2.532706 17 C 6.403276 1.355036 4.110812 4.198067 3.867534 18 C 7.145364 2.380818 3.647224 5.092047 4.876237 19 C 6.784171 3.627231 2.381104 4.902417 4.876127 20 C 5.607711 4.089020 1.380059 3.784255 3.914393 21 C 2.830762 5.848739 2.894688 2.408575 2.692398 22 C 1.790269 6.716520 4.207854 2.888551 2.990192 23 C 1.699457 8.488423 6.645491 4.475521 4.393923 24 C 2.575283 8.616736 6.103401 4.935205 4.892352 25 C 4.010944 9.845623 7.104967 6.398083 6.331913 26 C 4.700835 10.928832 8.464483 7.350150 7.250260 27 C 6.082839 12.107576 9.479541 8.692872 8.585665 28 C 6.793932 12.315537 9.333594 9.186055 9.096768 29 C 6.342795 11.371169 8.123253 8.450220 8.390070 30 C 5.031883 10.111316 6.920261 7.063529 7.019261 31 C 8.221196 13.627284 10.578796 10.613640 10.517211 32 H 8.344822 5.920248 5.514122 5.654952 6.221038 33 H 4.995279 6.089908 5.621882 2.761802 3.493163 34 H 4.813531 2.563558 4.546267 2.459363 2.026420 35 H 8.140512 2.602271 4.555057 6.135162 5.857920 36 H 3.777631 6.122768 2.222528 3.386190 3.651312 37 H 2.430493 9.264296 7.713346 5.250647 5.125237 38 H 4.408853 10.965938 8.851426 7.194670 7.080656 39 H 6.766553 12.964499 10.505774 9.475722 9.352209 40 H 7.177522 11.723866 8.251621 9.079191 9.032684 41 H 4.988403 9.439595 5.979908 6.633819 6.622768 42 H 4.940136 6.249468 2.334248 3.314958 4.081913 43 H 3.892754 6.762164 3.889309 2.547896 3.489358 6 7 8 9 10 6 N 0.000000 7 N 2.271027 0.000000 8 N 2.198527 1.363736 0.000000 9 N 8.045296 6.978115 6.048771 0.000000 10 N 15.611156 14.423306 13.566047 7.631294 0.000000 11 C 1.364968 1.324033 2.093184 8.058731 15.586654 12 C 1.323853 2.218344 1.352568 6.815891 14.350626 13 C 3.613083 2.448968 1.449444 4.674546 12.133784 14 C 4.391365 3.432193 2.507385 3.796731 11.418598 15 C 4.563722 3.365853 2.991628 4.690089 12.134849 16 C 4.565816 3.916702 3.610674 5.627511 12.996186 17 C 5.290255 4.546415 4.605010 6.674238 13.794315 18 C 5.986814 4.768143 5.095846 6.924876 13.780972 19 C 5.947292 4.293583 4.648479 6.201633 13.000526 20 C 5.273510 3.562787 3.627389 5.089604 12.191125 21 C 5.814709 4.650905 3.794657 2.387213 9.966023 22 C 6.774578 5.878816 4.863515 1.345092 8.933387 23 C 8.493191 8.014412 6.831333 2.312376 7.788033 24 C 8.903556 8.064954 7.019522 1.345708 6.878339 25 C 10.326831 9.373720 8.384013 2.446090 5.402574 26 C 11.319280 10.538733 9.469671 3.729646 4.835689 27 C 12.640232 11.762810 10.739074 4.874411 3.507291 28 C 13.056816 11.953139 11.045582 5.079541 2.596610 29 C 12.212952 10.944757 10.135772 4.230932 3.527414 30 C 10.842982 9.622192 8.783534 2.842913 4.849682 31 C 14.462505 13.306270 12.429705 6.480783 1.163704 32 H 2.156174 2.102672 3.135892 9.016043 16.512416 33 H 2.152365 3.245340 2.138558 6.595189 14.032253 34 H 4.381995 4.270761 3.733046 5.826158 13.217490 35 H 6.823616 5.664545 6.104803 7.851583 14.458481 36 H 6.327235 4.812393 4.211691 2.561143 9.760939 37 H 9.207801 8.909646 7.675691 3.348021 7.719386 38 H 11.161210 10.595305 9.441813 4.087378 5.630390 39 H 13.432292 12.664019 11.592936 5.836869 3.481926 40 H 12.713697 11.291217 10.588048 4.867828 3.516996 41 H 10.257831 8.882847 8.149284 2.480952 5.669775 42 H 4.217866 2.506009 2.056085 4.784135 12.011389 43 H 3.992156 3.241260 2.081963 4.536193 11.817425 11 12 13 14 15 11 C 0.000000 12 C 2.097255 0.000000 13 C 3.486185 2.534275 0.000000 14 C 4.371174 3.301644 1.559007 0.000000 15 C 4.255914 3.832395 2.577926 1.573984 0.000000 16 C 4.432866 4.046058 3.616694 2.581139 1.401598 17 C 4.947645 5.055687 4.761674 3.854860 2.405876 18 C 5.343058 5.808476 5.143412 4.387290 2.813345 19 C 5.158776 5.628887 4.456333 3.869298 2.423824 20 C 4.614464 4.712346 3.179135 2.596352 1.397967 21 C 5.725824 4.674923 2.502328 1.484087 2.454246 22 C 6.875522 5.538845 3.568250 2.581869 3.655613 23 C 8.866189 7.195393 5.640855 4.764895 5.905488 24 C 9.069801 7.624818 5.685709 4.818787 5.816221 25 C 10.434105 9.051052 7.005679 6.189399 7.092332 26 C 11.540211 10.017782 8.128317 7.330068 8.307914 27 C 12.808274 11.342552 9.365547 8.591490 9.505537 28 C 13.081065 11.789776 9.627872 8.875988 9.658109 29 C 12.122095 10.986642 8.705855 7.965367 8.639671 30 C 10.777866 9.615532 7.362928 6.589351 7.306904 31 C 14.456375 13.199586 11.002417 10.272933 11.013998 32 H 1.081417 3.140541 4.474073 5.330768 5.013394 33 H 3.156631 1.079754 2.865049 3.405946 4.218278 34 H 4.572892 3.819038 3.853454 2.806864 2.180671 35 H 6.134544 6.768556 6.216929 5.471534 3.897809 36 H 6.012485 5.288919 2.910849 2.195739 2.683861 37 H 9.688868 7.910934 6.553193 5.712658 6.869783 38 H 11.508808 9.849707 8.172328 7.378494 8.447985 39 H 13.671039 12.122982 10.244858 9.479203 10.437749 40 H 12.514640 11.528664 9.157316 8.455929 9.006800 41 H 10.081355 9.080593 6.731389 5.977400 6.569536 42 H 3.755975 3.344266 1.087352 2.182091 2.836052 43 H 4.117779 2.780977 1.092523 2.161032 3.509429 16 17 18 19 20 16 C 0.000000 17 C 1.390284 0.000000 18 C 2.440127 1.399274 0.000000 19 C 2.791261 2.387249 1.383580 0.000000 20 C 2.400519 2.734017 2.386826 1.369220 0.000000 21 C 3.575250 4.712835 5.020623 4.298006 3.021019 22 C 4.540516 5.716663 6.142840 5.527261 4.325929 23 C 6.510726 7.710448 8.313316 7.855271 6.716481 24 C 6.610410 7.702999 8.077075 7.454646 6.355016 25 C 7.917735 8.921806 9.176035 8.492820 7.469251 26 C 9.046092 10.086722 10.433638 9.818042 8.785814 27 C 10.273589 11.251820 11.508260 10.849054 9.872202 28 C 10.511361 11.388294 11.474944 10.724019 9.827928 29 C 9.563344 10.375922 10.348817 9.528872 8.674594 30 C 8.235086 9.104639 9.145684 8.344021 7.422172 31 C 11.873389 12.702572 12.727965 11.957642 11.113368 32 H 5.094192 5.356326 5.607768 5.494622 5.181523 33 H 4.365231 5.517212 6.417536 6.288520 5.288056 34 H 1.082474 2.132526 3.404860 3.872357 3.400757 35 H 3.406314 2.146013 1.088870 2.178383 3.390592 36 H 3.960456 4.878082 4.876795 3.922544 2.706617 37 H 7.372825 8.579122 9.259504 8.870222 7.746026 38 H 9.091829 10.200558 10.684367 10.155822 9.081879 39 H 11.155632 12.158332 12.474897 11.857233 10.869112 40 H 9.974711 10.689665 10.522924 9.640608 8.876809 41 H 7.567517 8.368511 8.296634 7.423672 6.540983 42 H 4.072658 5.028895 5.113075 4.181856 2.929171 43 H 4.484985 5.722141 6.185516 5.503412 4.189227 21 22 23 24 25 21 C 0.000000 22 C 1.384781 0.000000 23 C 3.813514 2.443657 0.000000 24 C 3.545778 2.238358 1.404273 0.000000 25 C 4.825022 3.621963 2.559751 1.475887 0.000000 26 C 6.048837 4.752769 3.028356 2.515753 1.405266 27 C 7.249134 6.012450 4.416337 3.788472 2.428808 28 C 7.444914 6.359102 5.234376 4.281745 2.806045 29 C 6.494287 5.569687 4.983719 3.769644 2.428743 30 C 5.125295 4.182109 3.805858 2.488130 1.405703 31 C 8.827416 7.776092 6.642129 5.714798 4.239119 32 H 6.659804 7.862138 9.910271 10.070152 11.415346 33 H 4.677080 5.293131 6.635927 7.238392 8.685431 34 H 3.897182 4.639280 6.315715 6.643059 8.015127 35 H 6.054801 7.137829 9.259207 8.989858 10.028339 36 H 1.084076 2.089291 4.477128 3.883139 4.940951 37 H 4.860022 3.506120 1.080684 2.237420 2.944961 38 H 6.233236 4.868683 2.721391 2.752242 2.169332 39 H 8.184379 6.901242 5.068986 4.663496 3.411571 40 H 6.972514 6.208919 5.928635 4.636920 3.411890 41 H 4.494549 3.792077 4.081308 2.678640 2.151997 42 H 2.707559 3.896710 6.117129 5.921145 7.114879 43 H 2.761433 3.464822 5.205307 5.370865 6.685021 26 27 28 29 30 26 C 0.000000 27 C 1.388889 0.000000 28 C 2.417468 1.404983 0.000000 29 C 2.796294 2.432658 1.405549 0.000000 30 C 2.421581 2.796200 2.417370 1.388246 0.000000 31 C 3.727324 2.458053 1.433074 2.459520 3.727764 32 H 12.552263 13.804335 14.029610 13.027778 11.697575 33 H 9.538951 10.892062 11.455127 10.761751 9.391266 34 H 9.029694 10.312437 10.690058 9.854661 8.506213 35 H 11.282814 12.312160 12.225349 11.081948 9.932902 36 H 6.273757 7.347578 7.337634 6.239329 4.937361 37 H 2.892033 4.228704 5.281637 5.316869 4.325249 38 H 1.084172 2.131669 3.391880 3.880337 3.412018 39 H 2.149877 1.084087 2.160579 3.414589 3.880277 40 H 3.880502 3.414433 2.160898 1.084218 2.149733 41 H 3.400565 3.879478 3.401904 2.147377 1.083321 42 H 8.323122 9.474107 9.585072 8.560727 7.272330 43 H 7.699919 8.950770 9.309835 8.494764 7.167991 31 32 33 34 35 31 C 0.000000 32 H 15.391161 0.000000 33 H 12.875839 4.171233 0.000000 34 H 12.079169 5.305113 3.916149 0.000000 35 H 13.435389 6.254665 7.401254 4.272095 0.000000 36 H 8.657441 6.853577 5.459910 4.519855 5.857234 37 H 6.616923 10.747877 7.246723 7.070737 10.191110 38 H 4.587803 12.549755 9.267782 8.947239 11.562255 39 H 2.679357 14.685731 11.607021 11.126861 13.280640 40 H 2.681073 13.370984 11.390591 10.366207 11.197839 41 H 4.604052 10.956138 8.967516 7.952099 9.069510 42 H 10.909892 4.599225 3.845263 4.544276 6.148035 43 H 10.686243 5.144380 2.782253 4.545040 7.266848 36 37 38 39 40 36 H 0.000000 37 H 5.555039 0.000000 38 H 6.630123 2.219874 0.000000 39 H 8.348763 4.670039 2.453566 0.000000 40 H 6.560232 6.341560 4.964513 4.309484 0.000000 41 H 4.128064 4.810281 4.306503 4.963562 2.479197 42 H 2.692245 7.092005 8.497347 10.406709 8.895919 43 H 3.311729 6.037869 7.665013 9.773003 9.024381 41 42 43 41 H 0.000000 42 H 6.534408 0.000000 43 H 6.657430 1.782050 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): 0.3097888 0.0577874 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 2787.3476621469 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-56841.chk" B after Tr= 0.001802 0.000261 -0.001134 Rot= 1.000000 -0.000070 -0.000015 -0.000062 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2929 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 188. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3227 996. Error on total polarization charges = 0.00847 SCF Done: E(RB3LYP) = -1754.74505220 A.U. after 11 cycles NFock= 11 Conv=0.37D-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 0.000000721 -0.000188722 -0.000226352 2 9 0.000156214 0.000107417 0.000166119 3 9 -0.000146601 0.000207738 -0.000114846 4 8 -0.000088463 -0.000292407 0.000117962 5 1 0.000065708 -0.000007146 -0.000048115 6 7 -0.000142618 -0.000144346 0.000169203 7 7 -0.000120159 0.000153198 -0.000057327 8 7 -0.000023998 -0.000023537 0.000136898 9 7 0.000002593 0.000040654 -0.000168590 10 7 0.000017413 0.000824532 -0.000243635 11 6 0.000103704 -0.000008923 0.000236180 12 6 0.000079061 -0.000095987 -0.000347472 13 6 0.000186062 -0.000002459 -0.000125359 14 6 0.000292551 0.000483307 -0.000290754 15 6 -0.000184794 -0.000551291 -0.000090057 16 6 0.000073206 0.000120346 0.000083858 17 6 -0.000142351 -0.000385232 -0.000128215 18 6 0.000085621 0.000497626 0.000063628 19 6 0.000079338 -0.000473605 0.000008000 20 6 -0.000159620 0.000635536 0.000012053 21 6 -0.000132137 0.000060602 0.000232520 22 6 -0.000045725 0.000187902 0.000156460 23 6 0.000005898 0.000128738 0.000233010 24 6 0.000029909 -0.000220730 -0.000150495 25 6 0.000008629 -0.000025706 0.000016337 26 6 -0.000041267 0.000053377 0.000127380 27 6 -0.000001214 -0.000194081 0.000090351 28 6 0.000009465 0.001075598 -0.000315625 29 6 0.000073556 -0.000165885 -0.000218849 30 6 -0.000040959 0.000251407 0.000072301 31 6 -0.000026560 -0.001778499 0.000513582 32 1 -0.000016348 -0.000008540 0.000046206 33 1 0.000013398 0.000014498 -0.000015872 34 1 0.000006455 -0.000041283 -0.000030095 35 1 0.000013296 -0.000000132 0.000037216 36 1 0.000042845 -0.000084349 0.000036451 37 1 -0.000000373 0.000035533 -0.000005605 38 1 -0.000013429 0.000021348 0.000032509 39 1 0.000004295 -0.000003028 -0.000012755 40 1 0.000007166 0.000008041 -0.000022985 41 1 -0.000003066 -0.000033014 0.000024031 42 1 -0.000003714 -0.000158259 0.000053099 43 1 -0.000023706 -0.000020235 -0.000052352 ------------------------------------------------------------------- Cartesian Forces: Max 0.001778499 RMS 0.000258416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001889499 RMS 0.000169347 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= 1.03D-05 DEPred=-2.33D-05 R=-4.40D-01 Trust test=-4.40D-01 RLast= 3.79D-02 DXMaxT set to 1.19D-01 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00229 0.00828 0.01019 0.01062 0.01080 Eigenvalues --- 0.01248 0.01381 0.01490 0.01575 0.01612 Eigenvalues --- 0.01650 0.01732 0.01759 0.01916 0.01969 Eigenvalues --- 0.02020 0.02021 0.02062 0.02085 0.02093 Eigenvalues --- 0.02094 0.02129 0.02130 0.02151 0.02159 Eigenvalues --- 0.02162 0.02166 0.02191 0.02237 0.02247 Eigenvalues --- 0.02262 0.02395 0.02410 0.02449 0.02484 Eigenvalues --- 0.03262 0.04335 0.05294 0.05738 0.07139 Eigenvalues --- 0.07253 0.07934 0.09444 0.11162 0.12920 Eigenvalues --- 0.15768 0.15983 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16002 0.16014 0.16024 Eigenvalues --- 0.16207 0.17042 0.19841 0.21923 0.22166 Eigenvalues --- 0.22528 0.22951 0.23490 0.23508 0.23661 Eigenvalues --- 0.23690 0.23908 0.24638 0.24919 0.24971 Eigenvalues --- 0.24983 0.24996 0.24999 0.25178 0.25651 Eigenvalues --- 0.25927 0.26367 0.27089 0.28916 0.32491 Eigenvalues --- 0.33264 0.34357 0.34751 0.34999 0.35004 Eigenvalues --- 0.35146 0.35333 0.35380 0.35398 0.35539 Eigenvalues --- 0.35612 0.35812 0.35876 0.35928 0.36428 Eigenvalues --- 0.38683 0.40552 0.41136 0.41562 0.41892 Eigenvalues --- 0.42711 0.43507 0.43679 0.44777 0.44894 Eigenvalues --- 0.45103 0.45775 0.46086 0.46151 0.47662 Eigenvalues --- 0.48017 0.48672 0.50348 0.50559 0.51832 Eigenvalues --- 0.52501 0.52664 0.53249 0.54732 0.55146 Eigenvalues --- 0.58415 0.62102 1.25552 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-5.46208762D-05. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.40843 0.33262 0.25895 Iteration 1 RMS(Cart)= 0.00482683 RMS(Int)= 0.00005463 Iteration 2 RMS(Cart)= 0.00005558 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38312 0.00014 -0.00040 0.00062 0.00023 3.38334 R2 3.21151 0.00014 -0.00039 0.00041 0.00002 3.21153 R3 2.56065 -0.00025 0.00032 -0.00052 -0.00020 2.56045 R4 2.60793 -0.00006 -0.00112 0.00226 0.00114 2.60907 R5 1.83139 -0.00006 -0.00083 0.00120 0.00037 1.83175 R6 2.68197 0.00029 -0.00006 0.00018 0.00013 2.68210 R7 2.57942 0.00006 0.00028 -0.00042 -0.00014 2.57928 R8 2.50172 -0.00031 -0.00002 -0.00002 -0.00004 2.50168 R9 2.57709 -0.00005 -0.00036 0.00059 0.00023 2.57732 R10 2.50206 -0.00007 -0.00008 0.00011 0.00003 2.50209 R11 2.55598 0.00016 -0.00022 0.00035 0.00014 2.55612 R12 2.73905 -0.00016 0.00034 -0.00064 -0.00030 2.73875 R13 2.54186 -0.00017 -0.00042 0.00066 0.00024 2.54210 R14 2.54302 0.00003 0.00074 -0.00140 -0.00066 2.54236 R15 2.19908 0.00004 0.00014 -0.00020 -0.00006 2.19902 R16 2.04358 -0.00005 -0.00026 0.00038 0.00011 2.04370 R17 2.04044 -0.00002 -0.00026 0.00038 0.00012 2.04056 R18 2.94610 0.00000 0.00015 -0.00013 0.00002 2.94612 R19 2.05480 -0.00015 -0.00038 0.00036 -0.00001 2.05479 R20 2.06457 -0.00003 -0.00041 0.00056 0.00014 2.06471 R21 2.97440 0.00017 0.00295 -0.00430 -0.00135 2.97305 R22 2.80452 0.00018 -0.00093 0.00181 0.00088 2.80539 R23 2.64864 -0.00009 -0.00032 0.00043 0.00011 2.64874 R24 2.64177 0.00064 0.00132 -0.00125 0.00007 2.64184 R25 2.62726 -0.00003 -0.00022 0.00028 0.00007 2.62732 R26 2.04558 0.00004 -0.00017 0.00033 0.00016 2.04574 R27 2.64424 0.00022 0.00048 -0.00068 -0.00020 2.64404 R28 2.61459 -0.00029 -0.00021 0.00036 0.00015 2.61474 R29 2.05767 -0.00003 -0.00011 0.00016 0.00005 2.05771 R30 2.58745 -0.00031 -0.00001 -0.00012 -0.00013 2.58732 R31 2.61686 -0.00009 0.00024 -0.00074 -0.00050 2.61636 R32 2.04861 -0.00008 -0.00029 0.00024 -0.00004 2.04856 R33 2.65369 -0.00014 -0.00031 0.00065 0.00034 2.65403 R34 2.04220 -0.00003 -0.00018 0.00023 0.00005 2.04225 R35 2.78902 0.00007 0.00015 -0.00017 -0.00002 2.78900 R36 2.65557 0.00007 0.00023 -0.00031 -0.00008 2.65548 R37 2.65639 0.00011 0.00010 -0.00000 0.00010 2.65649 R38 2.62462 -0.00016 -0.00008 -0.00005 -0.00012 2.62450 R39 2.04879 -0.00003 -0.00037 0.00053 0.00016 2.04894 R40 2.65503 0.00004 0.00012 -0.00012 -0.00000 2.65503 R41 2.04863 -0.00001 -0.00024 0.00035 0.00011 2.04874 R42 2.65610 0.00009 0.00013 -0.00013 0.00001 2.65611 R43 2.70812 -0.00008 -0.00025 0.00029 0.00005 2.70816 R44 2.62340 -0.00014 -0.00014 0.00006 -0.00009 2.62332 R45 2.04888 0.00000 -0.00023 0.00035 0.00012 2.04900 R46 2.04718 -0.00004 -0.00019 0.00024 0.00004 2.04722 A1 1.55079 -0.00011 -0.00001 -0.00022 -0.00023 1.55055 A2 1.90588 0.00004 0.00131 -0.00177 -0.00046 1.90542 A3 1.78911 -0.00006 -0.00116 0.00191 0.00075 1.78987 A4 1.78527 -0.00017 -0.00130 0.00206 0.00077 1.78603 A5 1.91125 0.00005 0.00081 -0.00127 -0.00045 1.91079 A6 2.11205 -0.00011 -0.00023 0.00035 0.00013 2.11217 A7 2.25961 0.00005 -0.00058 0.00091 0.00033 2.25993 A8 1.96489 -0.00006 -0.00028 0.00009 -0.00018 1.96470 A9 2.01135 0.00016 0.00143 -0.00232 -0.00089 2.01046 A10 2.15023 -0.00007 -0.00066 0.00113 0.00046 2.15070 A11 2.12158 -0.00009 -0.00076 0.00119 0.00042 2.12200 A12 1.92779 0.00002 0.00021 -0.00039 -0.00017 1.92762 A13 2.21381 -0.00002 0.00019 -0.00025 -0.00007 2.21375 A14 2.14158 -0.00000 -0.00040 0.00064 0.00024 2.14182 A15 1.96975 -0.00016 -0.00016 -0.00022 -0.00037 1.96938 A16 1.87503 0.00009 0.00043 -0.00004 0.00039 1.87542 A17 1.90541 0.00001 -0.00062 0.00054 -0.00007 1.90533 A18 1.91645 0.00006 0.00099 -0.00115 -0.00017 1.91628 A19 1.88288 0.00002 0.00011 -0.00034 -0.00023 1.88265 A20 1.91411 -0.00003 -0.00079 0.00128 0.00049 1.91460 A21 1.83263 -0.00020 -0.00122 0.00099 -0.00023 1.83240 A22 1.95067 -0.00005 -0.00098 0.00094 -0.00004 1.95063 A23 1.95642 -0.00002 -0.00092 -0.00014 -0.00106 1.95536 A24 1.93274 0.00026 0.00089 0.00005 0.00094 1.93368 A25 1.93045 0.00010 0.00015 0.00047 0.00063 1.93108 A26 1.86246 -0.00008 0.00203 -0.00223 -0.00020 1.86226 A27 2.09814 -0.00033 -0.00286 0.00336 0.00051 2.09865 A28 2.12322 0.00047 0.00315 -0.00331 -0.00016 2.12306 A29 2.06063 -0.00014 -0.00023 -0.00014 -0.00037 2.06026 A30 2.07737 0.00009 0.00081 -0.00117 -0.00036 2.07701 A31 2.13363 -0.00003 -0.00097 0.00149 0.00052 2.13415 A32 2.07080 -0.00006 0.00032 -0.00057 -0.00025 2.07055 A33 2.06435 -0.00002 -0.00016 0.00012 -0.00005 2.06430 A34 2.08775 0.00004 0.00060 -0.00093 -0.00032 2.08743 A35 2.12978 -0.00001 -0.00045 0.00087 0.00042 2.13020 A36 2.06209 -0.00009 -0.00023 0.00056 0.00033 2.06243 A37 2.07111 0.00006 0.00002 -0.00008 -0.00006 2.07105 A38 2.14849 0.00003 0.00022 -0.00048 -0.00026 2.14823 A39 2.09850 0.00028 0.00088 -0.00189 -0.00101 2.09749 A40 2.05323 0.00042 0.00223 -0.00283 -0.00060 2.05263 A41 2.09462 -0.00029 -0.00153 0.00105 -0.00048 2.09414 A42 2.13460 -0.00013 -0.00082 0.00189 0.00107 2.13568 A43 2.23878 -0.00014 -0.00012 -0.00090 -0.00101 2.23776 A44 2.03602 0.00010 0.00069 -0.00041 0.00028 2.03629 A45 2.00839 0.00004 -0.00057 0.00131 0.00074 2.00912 A46 1.96042 0.00009 0.00028 -0.00008 0.00020 1.96063 A47 2.19318 -0.00010 -0.00031 -0.00003 -0.00034 2.19284 A48 2.12860 0.00000 -0.00001 0.00013 0.00012 2.12872 A49 1.95114 0.00001 0.00015 -0.00014 0.00001 1.95116 A50 2.09902 0.00001 -0.00065 0.00104 0.00038 2.09940 A51 2.23300 -0.00002 0.00050 -0.00090 -0.00039 2.23261 A52 1.99749 0.00007 -0.00016 0.00036 0.00021 1.99769 A53 2.09674 -0.00001 0.00018 -0.00019 -0.00001 2.09674 A54 2.18892 -0.00006 -0.00003 -0.00017 -0.00020 2.18871 A55 2.12303 -0.00005 -0.00050 0.00062 0.00012 2.12314 A56 2.08382 0.00004 0.00026 -0.00033 -0.00007 2.08375 A57 2.07634 0.00001 0.00025 -0.00029 -0.00005 2.07629 A58 2.10733 0.00005 -0.00010 0.00018 0.00008 2.10741 A59 2.10666 0.00001 0.00026 -0.00031 -0.00005 2.10661 A60 2.06918 -0.00006 -0.00017 0.00013 -0.00003 2.06915 A61 2.09138 -0.00006 -0.00035 0.00042 0.00007 2.09145 A62 2.09902 0.00002 -0.00016 0.00022 0.00006 2.09908 A63 2.09279 0.00004 0.00051 -0.00064 -0.00013 2.09266 A64 2.09250 0.00003 0.00060 -0.00079 -0.00019 2.09231 A65 2.09465 -0.00041 -0.00045 0.00014 -0.00032 2.09434 A66 2.09603 0.00037 -0.00014 0.00065 0.00050 2.09654 A67 2.09133 0.00003 -0.00040 0.00059 0.00020 2.09153 A68 2.09230 0.00001 0.00054 -0.00073 -0.00019 2.09211 A69 2.09956 -0.00004 -0.00015 0.00014 -0.00001 2.09955 A70 2.10749 -0.00006 0.00000 -0.00011 -0.00011 2.10738 A71 2.07880 0.00002 0.00045 -0.00060 -0.00015 2.07865 A72 2.09689 0.00004 -0.00045 0.00071 0.00026 2.09715 A73 3.11867 0.00189 0.01500 0.01372 0.02871 3.14738 A74 3.14065 0.00005 0.00052 -0.00006 0.00045 3.14110 D1 -0.00525 -0.00003 0.00082 0.00050 0.00132 -0.00393 D2 3.08920 -0.00003 0.00001 0.00104 0.00105 3.09025 D3 -0.00048 0.00003 -0.00113 -0.00011 -0.00124 -0.00172 D4 3.13487 0.00001 -0.00008 -0.00044 -0.00052 3.13436 D5 -2.91897 -0.00003 -0.00413 0.00707 0.00294 -2.91603 D6 -0.82259 0.00014 -0.00434 0.00826 0.00391 -0.81868 D7 1.26746 -0.00002 -0.00306 0.00596 0.00290 1.27036 D8 0.00337 -0.00007 -0.00033 0.00047 0.00014 0.00351 D9 3.13678 0.00001 0.00029 -0.00055 -0.00026 3.13652 D10 -0.00465 0.00003 0.00021 -0.00017 0.00004 -0.00461 D11 3.13584 0.00003 0.00100 -0.00146 -0.00046 3.13539 D12 -0.00228 -0.00004 -0.00015 0.00042 0.00027 -0.00201 D13 -3.12051 -0.00003 -0.00041 0.00073 0.00033 -3.12019 D14 -0.00071 0.00007 0.00030 -0.00056 -0.00026 -0.00097 D15 -3.13426 -0.00000 -0.00031 0.00045 0.00014 -3.13413 D16 0.00461 0.00001 -0.00004 -0.00017 -0.00021 0.00441 D17 -3.13594 0.00001 -0.00079 0.00106 0.00027 -3.13567 D18 3.12027 -0.00001 0.00025 -0.00052 -0.00027 3.12000 D19 -0.02028 -0.00000 -0.00050 0.00070 0.00020 -0.02008 D20 1.79463 0.00003 0.00190 -0.00231 -0.00041 1.79422 D21 -0.32038 -0.00001 0.00047 -0.00071 -0.00023 -0.32062 D22 -2.39491 -0.00003 0.00151 -0.00251 -0.00100 -2.39591 D23 -1.31844 0.00005 0.00157 -0.00190 -0.00033 -1.31877 D24 2.84974 0.00001 0.00014 -0.00030 -0.00015 2.84958 D25 0.77521 -0.00002 0.00118 -0.00210 -0.00092 0.77429 D26 0.00978 0.00003 -0.00027 -0.00076 -0.00103 0.00875 D27 -3.08667 0.00002 0.00052 -0.00128 -0.00076 -3.08743 D28 -0.01038 -0.00000 -0.00061 0.00069 0.00008 -0.01030 D29 3.14037 -0.00001 -0.00006 0.00054 0.00048 3.14084 D30 1.12509 -0.00002 0.00099 -0.00133 -0.00035 1.12474 D31 -0.98315 0.00002 0.00241 -0.00309 -0.00067 -0.98382 D32 -3.04420 -0.00011 -0.00076 -0.00066 -0.00142 -3.04562 D33 -3.06677 0.00004 0.00211 -0.00232 -0.00022 -3.06699 D34 1.10817 0.00007 0.00354 -0.00408 -0.00054 1.10763 D35 -0.95288 -0.00005 0.00036 -0.00165 -0.00129 -0.95416 D36 -0.98146 0.00005 0.00179 -0.00165 0.00014 -0.98132 D37 -3.08970 0.00009 0.00321 -0.00340 -0.00019 -3.08989 D38 1.13243 -0.00004 0.00004 -0.00097 -0.00093 1.13150 D39 -0.03622 -0.00007 -0.00488 0.00145 -0.00343 -0.03965 D40 -3.12424 -0.00010 -0.00630 0.00335 -0.00295 -3.12719 D41 2.00044 -0.00018 -0.00644 0.00331 -0.00314 1.99731 D42 -1.08757 -0.00021 -0.00786 0.00520 -0.00266 -1.09023 D43 -2.18071 0.00005 -0.00449 0.00254 -0.00196 -2.18266 D44 1.01446 0.00002 -0.00591 0.00443 -0.00148 1.01298 D45 0.12538 -0.00004 -0.00015 -0.00190 -0.00206 0.12332 D46 -3.01287 -0.00005 -0.00144 -0.00044 -0.00188 -3.01476 D47 -1.91342 0.00015 0.00184 -0.00335 -0.00151 -1.91493 D48 1.23152 0.00014 0.00055 -0.00189 -0.00134 1.23018 D49 2.26627 -0.00017 -0.00058 -0.00232 -0.00289 2.26337 D50 -0.87198 -0.00018 -0.00187 -0.00086 -0.00272 -0.87470 D51 -3.10934 -0.00002 -0.00145 0.00197 0.00052 -3.10882 D52 -0.02514 -0.00003 0.00199 -0.00320 -0.00122 -0.02636 D53 -0.01943 0.00003 0.00002 0.00004 0.00006 -0.01936 D54 3.06477 0.00001 0.00346 -0.00513 -0.00167 3.06310 D55 0.05165 -0.00001 0.00436 -0.00560 -0.00125 0.05040 D56 -3.13115 -0.00002 0.00126 -0.00255 -0.00130 -3.13245 D57 -3.03748 -0.00004 0.00305 -0.00385 -0.00080 -3.03828 D58 0.06291 -0.00004 -0.00006 -0.00080 -0.00086 0.06205 D59 -3.13809 -0.00001 -0.00014 0.00001 -0.00014 -3.13823 D60 -0.05170 -0.00000 -0.00048 0.00137 0.00089 -0.05082 D61 0.05882 0.00001 -0.00342 0.00492 0.00151 0.06032 D62 -3.13798 0.00001 -0.00375 0.00628 0.00253 -3.13545 D63 -3.11736 -0.00000 0.00055 -0.00048 0.00008 -3.11729 D64 0.08111 0.00001 0.00032 -0.00059 -0.00027 0.08083 D65 0.08016 -0.00001 0.00092 -0.00189 -0.00097 0.07919 D66 -3.00456 0.00001 0.00068 -0.00200 -0.00132 -3.00588 D67 -0.03656 0.00000 -0.00093 0.00109 0.00016 -0.03640 D68 3.04546 -0.00001 -0.00069 0.00122 0.00054 3.04599 D69 3.06487 0.00004 -0.00256 0.00327 0.00070 3.06557 D70 -0.03457 0.00002 0.00052 0.00024 0.00076 -0.03381 D71 0.06663 -0.00001 0.00037 -0.00081 -0.00044 0.06618 D72 -3.12637 -0.00001 -0.00052 -0.00022 -0.00074 -3.12711 D73 -3.07826 -0.00000 0.00164 -0.00226 -0.00062 -3.07888 D74 0.01193 0.00000 0.00076 -0.00167 -0.00091 0.01101 D75 0.00623 -0.00002 0.00126 -0.00030 0.00096 0.00719 D76 3.13810 -0.00002 0.00067 -0.00013 0.00054 3.13864 D77 -3.12853 0.00000 0.00012 0.00005 0.00017 -3.12837 D78 0.00334 0.00001 -0.00047 0.00021 -0.00025 0.00309 D79 -3.08339 -0.00001 0.00031 -0.00150 -0.00119 -3.08458 D80 0.05798 -0.00000 0.00028 -0.00130 -0.00102 0.05696 D81 0.06843 -0.00001 0.00092 -0.00168 -0.00075 0.06768 D82 -3.07338 -0.00001 0.00090 -0.00148 -0.00058 -3.07396 D83 -3.13936 0.00000 -0.00005 0.00014 0.00009 -3.13928 D84 0.00731 -0.00000 -0.00013 0.00018 0.00005 0.00737 D85 0.00245 -0.00000 -0.00003 -0.00006 -0.00009 0.00236 D86 -3.13406 -0.00000 -0.00010 -0.00002 -0.00012 -3.13418 D87 3.13955 -0.00000 0.00008 -0.00017 -0.00010 3.13945 D88 -0.00098 -0.00000 0.00013 -0.00028 -0.00015 -0.00113 D89 -0.00226 0.00000 0.00006 0.00002 0.00007 -0.00218 D90 3.14040 0.00000 0.00011 -0.00009 0.00002 3.14042 D91 -0.00090 0.00000 -0.00001 0.00007 0.00005 -0.00085 D92 -3.14072 -0.00000 -0.00003 0.00004 0.00001 -3.14071 D93 3.13572 0.00000 0.00006 0.00003 0.00009 3.13580 D94 -0.00410 0.00000 0.00004 0.00000 0.00004 -0.00406 D95 -0.00087 -0.00000 0.00003 -0.00004 -0.00000 -0.00088 D96 3.14145 -0.00000 0.00002 -0.00010 -0.00008 3.14137 D97 3.13895 0.00000 0.00006 -0.00002 0.00004 3.13899 D98 -0.00191 -0.00000 0.00004 -0.00008 -0.00004 -0.00195 D99 0.00106 0.00000 -0.00001 0.00000 -0.00001 0.00105 D100 -3.14105 -0.00000 -0.00001 -0.00001 -0.00002 -3.14108 D101 -3.14126 0.00000 0.00000 0.00006 0.00007 -3.14119 D102 -0.00019 0.00000 0.00000 0.00005 0.00005 -0.00014 D103 0.00052 -0.00000 -0.00003 0.00001 -0.00003 0.00049 D104 3.14104 -0.00000 -0.00009 0.00011 0.00003 3.14107 D105 -3.14055 -0.00000 -0.00003 0.00002 -0.00001 -3.14056 D106 -0.00003 0.00000 -0.00008 0.00013 0.00004 0.00001 Item Value Threshold Converged? Maximum Force 0.001889 0.000002 NO RMS Force 0.000169 0.000001 NO Maximum Displacement 0.044201 0.000006 NO RMS Displacement 0.004830 0.000004 NO Predicted change in Energy=-2.622542D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177639 5.329458 7.729139 2 9 0 -0.357379 7.448563 1.386273 3 9 0 2.917102 10.174610 4.808579 4 8 0 2.682677 5.922694 5.015284 5 1 0 1.732854 5.731925 4.983245 6 7 0 5.249384 6.052454 1.651781 7 7 0 4.961944 8.131699 2.516967 8 7 0 4.760551 7.181073 3.473972 9 7 0 1.862489 7.714937 8.756690 10 7 0 -0.063891 9.168545 15.991028 11 6 0 5.249866 7.402360 1.450069 12 6 0 4.934135 5.953227 2.933695 13 6 0 4.388150 7.548988 4.825410 14 6 0 2.873182 7.325422 5.117693 15 6 0 1.983332 8.111816 4.085742 16 6 0 1.171327 7.416133 3.179482 17 6 0 0.425518 8.135740 2.252702 18 6 0 0.413668 9.534741 2.234627 19 6 0 1.246387 10.206386 3.112116 20 6 0 2.021843 9.506481 3.997198 21 6 0 2.518756 7.838717 6.464839 22 6 0 2.179512 7.114831 7.595232 23 6 0 1.750501 5.487206 9.366474 24 6 0 1.629620 6.833885 9.746393 25 6 0 1.268369 7.312744 11.094874 26 6 0 1.084531 6.424396 12.168042 27 6 0 0.742011 6.895330 13.428888 28 6 0 0.577372 8.274754 13.638779 29 6 0 0.760934 9.172094 12.572634 30 6 0 1.103010 8.691087 11.316164 31 6 0 0.223692 8.764561 14.938307 32 1 0 5.475160 7.858866 0.495900 33 1 0 4.820269 5.043300 3.503847 34 1 0 1.144528 6.334640 3.139556 35 1 0 -0.285521 10.042610 1.572136 36 1 0 2.519314 8.915407 6.590966 37 1 0 1.601253 4.608672 9.977901 38 1 0 1.211652 5.356425 12.030613 39 1 0 0.602876 6.203090 14.251575 40 1 0 0.634299 10.236654 12.734939 41 1 0 1.245288 9.378005 10.490615 42 1 0 4.637739 8.598951 4.958093 43 1 0 4.959057 6.942518 5.532539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.151844 0.000000 3 F 5.705434 5.464955 0.000000 4 O 2.823473 4.973926 4.263387 0.000000 5 H 2.810649 4.500458 4.601131 0.969321 0.000000 6 N 6.847819 5.784065 5.691844 4.232963 4.854624 7 N 6.540003 5.480907 3.688679 4.039350 4.718947 8 N 5.310965 5.533827 3.760418 2.876928 3.680337 9 N 2.616427 7.702066 4.769673 4.228825 4.264743 10 N 9.381997 14.708615 11.616611 11.770562 11.670902 11 C 7.291243 5.607798 4.940318 4.635799 5.257666 12 C 5.566295 5.712326 5.040207 3.066432 3.807601 13 C 4.271336 5.861552 3.009678 2.364216 3.221370 14 C 3.359658 4.937123 2.866244 1.419304 1.964092 15 C 4.588421 3.634001 2.376876 2.478989 2.555804 16 C 5.105512 2.356606 3.648408 2.807973 2.530895 17 C 6.398164 1.354932 4.110655 4.198119 3.865659 18 C 7.140424 2.380411 3.647169 5.091890 4.874070 19 C 6.780012 3.627146 2.381235 4.902550 4.874277 20 C 5.603496 4.088111 1.380660 3.783745 3.911914 21 C 2.830406 5.849462 2.891068 2.408157 2.692831 22 C 1.790389 6.715532 4.203775 2.886260 2.989049 23 C 1.699470 8.483731 6.641320 4.471181 4.390091 24 C 2.575449 8.614964 6.099186 4.931794 4.890047 25 C 4.011031 9.844716 7.101134 6.394835 6.329830 26 C 4.700812 10.925867 8.460740 7.346273 7.247148 27 C 6.082772 12.105342 9.475992 8.689127 8.582783 28 C 6.794076 12.315854 9.330393 9.183091 9.095021 29 C 6.342898 11.373472 8.120016 8.447795 8.389174 30 C 5.032109 10.113325 6.916678 7.061192 7.018491 31 C 8.221310 13.628174 10.576110 10.610805 10.515594 32 H 8.342139 5.914357 5.523181 5.654339 6.218118 33 H 4.991840 6.089125 5.626252 2.761716 3.492127 34 H 4.810612 2.563308 4.546760 2.460480 2.026964 35 H 8.135701 2.601689 4.555082 6.135077 5.855895 36 H 3.777726 6.125016 2.218272 3.386117 3.652102 37 H 2.430778 9.258363 7.709281 5.246303 5.121094 38 H 4.408689 10.960879 8.847669 7.190230 7.076585 39 H 6.766483 12.961069 10.502324 9.471709 9.348840 40 H 7.177779 11.728133 8.248771 9.077399 9.032617 41 H 4.988563 9.443534 5.976209 6.632082 6.622896 42 H 4.941697 6.247599 2.337873 3.314798 4.081523 43 H 3.894008 6.761072 3.891030 2.547449 3.489362 6 7 8 9 10 6 N 0.000000 7 N 2.270337 0.000000 8 N 2.198436 1.363858 0.000000 9 N 8.044541 6.979574 6.049039 0.000000 10 N 15.606247 14.418196 13.561046 7.626242 0.000000 11 C 1.364894 1.324049 2.093940 8.059698 15.581878 12 C 1.323833 2.218146 1.352640 6.815123 14.346166 13 C 3.612930 2.449021 1.449286 4.675624 12.129083 14 C 4.390824 3.431732 2.506953 3.796778 11.412840 15 C 4.564235 3.366539 2.992238 4.689336 12.126155 16 C 4.563337 3.914044 3.608948 5.627810 12.989705 17 C 5.288750 4.544119 4.603846 6.674115 13.785783 18 C 5.987503 4.768130 5.096187 6.924455 13.769558 19 C 5.950774 4.296963 4.651108 6.200654 12.986929 20 C 5.277150 3.567255 3.630676 5.088004 12.178524 21 C 5.814860 4.651956 3.795184 2.387172 9.959257 22 C 6.773284 5.879177 4.863222 1.345219 8.929725 23 C 8.489887 8.013892 6.830166 2.312393 7.792881 24 C 8.901465 8.065563 7.019012 1.345360 6.878524 25 C 10.325155 9.375162 8.383961 2.445780 5.402892 26 C 11.317071 10.540041 9.469558 3.729348 4.844012 27 C 12.638319 11.764627 10.739211 4.874080 3.518743 28 C 13.055821 11.955737 11.046195 5.079342 2.596759 29 C 12.212428 10.947482 10.136407 4.230622 3.516499 30 C 10.842283 9.624456 8.783947 2.842637 4.841898 31 C 14.461843 13.309442 12.430667 6.480722 1.163671 32 H 2.156423 2.102983 3.136715 9.017358 16.507432 33 H 2.152366 3.245337 2.138815 6.593820 14.028626 34 H 4.375266 4.264939 3.728794 5.828627 13.215583 35 H 6.823698 5.663936 6.104770 7.851740 14.447061 36 H 6.328138 4.814365 4.212684 2.561817 9.751831 37 H 9.204218 8.909068 7.674600 3.347907 7.728056 38 H 11.158311 10.596051 9.441404 4.087143 5.643063 39 H 13.430099 12.665783 11.593077 5.836615 3.502028 40 H 12.713888 11.294525 10.589053 4.867646 3.497205 41 H 10.257537 8.885149 8.149654 2.480570 5.657947 42 H 4.217874 2.506498 2.056229 4.786735 12.006474 43 H 3.992091 3.241579 2.081828 4.536575 11.813771 11 12 13 14 15 11 C 0.000000 12 C 2.097813 0.000000 13 C 3.486687 2.534391 0.000000 14 C 4.371043 3.301559 1.559018 0.000000 15 C 4.256800 3.833270 2.578185 1.573268 0.000000 16 C 4.430072 4.044655 3.615893 2.580931 1.401654 17 C 4.945341 5.055170 4.760836 3.854329 2.405700 18 C 5.343350 5.809523 5.143139 4.386613 2.813394 19 C 5.162635 5.632111 4.457333 3.868948 2.424512 20 C 4.619018 4.715729 3.180742 2.595632 1.398003 21 C 5.726891 4.675265 2.503258 1.484551 2.453847 22 C 6.875520 5.537797 3.569101 2.581419 3.653626 23 C 8.864697 7.192590 5.641755 4.763569 5.901603 24 C 9.069638 7.622875 5.686557 4.817979 5.813879 25 C 10.434683 9.049363 7.006784 6.188883 7.090671 26 C 11.540424 10.015718 8.129751 7.329293 8.305348 27 C 12.808979 11.340658 9.367039 8.590857 9.503425 28 C 13.082734 11.788541 9.629343 8.875860 9.657318 29 C 12.124105 10.985712 8.706931 7.965421 8.639779 30 C 10.779474 9.614530 7.363859 6.589354 7.306813 31 C 14.458582 13.198582 11.004136 10.273041 11.013654 32 H 1.081477 3.141180 4.474625 5.330649 5.014360 33 H 3.157170 1.079818 2.865611 3.406424 4.219313 34 H 4.565982 3.814312 3.851990 2.807654 2.181104 35 H 6.134030 6.769173 6.216522 5.470968 3.897932 36 H 6.014486 5.289754 2.911501 2.196317 2.684992 37 H 9.687155 7.908019 6.554419 5.711405 6.865532 38 H 11.508298 9.847180 8.173886 7.377404 8.444444 39 H 13.671552 12.120918 10.246577 9.478488 10.435184 40 H 12.517387 11.528257 9.158362 8.456377 9.007965 41 H 10.083218 9.079853 6.731822 5.977577 6.570414 42 H 3.756696 3.344532 1.087346 2.181974 2.836226 43 H 4.118566 2.780882 1.092598 2.160922 3.509333 16 17 18 19 20 16 C 0.000000 17 C 1.390318 0.000000 18 C 2.440348 1.399168 0.000000 19 C 2.792075 2.387466 1.383660 0.000000 20 C 2.400331 2.733212 2.386144 1.369149 0.000000 21 C 3.575991 4.712957 5.020218 4.297154 3.019538 22 C 4.539391 5.715013 6.140868 5.525103 4.323273 23 C 6.506541 7.705586 8.308604 7.851228 6.712475 24 C 6.608583 7.700655 8.074639 7.452132 6.352153 25 C 7.916662 8.920298 9.174517 8.491058 7.467074 26 C 9.043522 10.083499 10.430582 9.815266 8.782966 27 C 10.271605 11.249262 11.505902 10.846809 9.869794 28 C 10.511276 11.387938 11.474714 10.723312 9.826684 29 C 9.564682 10.377260 10.350193 9.529262 8.674088 30 C 8.236247 9.105698 9.146653 8.344045 7.421346 31 C 11.873763 12.702784 12.728423 11.957573 11.112680 32 H 5.091228 5.353681 5.608068 5.498904 5.186436 33 H 4.364668 5.517462 6.418885 6.291545 5.290989 34 H 1.082561 2.132474 3.404952 3.873183 3.400853 35 H 3.406515 2.145902 1.088894 2.178326 3.390028 36 H 3.962716 4.879794 4.878012 3.922928 2.706377 37 H 7.367847 8.573287 9.253907 8.865626 7.741720 38 H 9.087714 10.195594 10.679721 10.151991 9.078277 39 H 11.152841 12.154816 12.471678 11.854453 10.866375 40 H 9.977500 10.692741 10.526058 9.642318 8.877305 41 H 7.570144 8.371287 8.299247 7.424854 6.540948 42 H 4.071674 5.027575 5.112314 4.182433 2.930843 43 H 4.484204 5.721371 6.185176 5.504107 4.190274 21 22 23 24 25 21 C 0.000000 22 C 1.384516 0.000000 23 C 3.813044 2.443463 0.000000 24 C 3.545257 2.238036 1.404455 0.000000 25 C 4.824660 3.621718 2.559767 1.475876 0.000000 26 C 6.048457 4.752502 3.028304 2.515787 1.405222 27 C 7.248778 6.012165 4.416228 3.788455 2.428767 28 C 7.444765 6.358989 5.234429 4.281822 2.806135 29 C 6.494074 5.569491 4.983684 3.769546 2.428672 30 C 5.125059 4.181958 3.805967 2.488112 1.405753 31 C 8.827467 7.776091 6.642102 5.714903 4.239233 32 H 6.661002 7.862276 9.908831 10.070272 11.416373 33 H 4.677477 5.291906 6.632566 7.235732 8.682745 34 H 3.899777 4.640360 6.313467 6.643407 8.016178 35 H 6.054722 7.136243 9.254663 8.987890 10.027426 36 H 1.084053 2.089519 4.477397 3.883428 4.941516 37 H 4.859692 3.506041 1.080712 2.237403 2.944562 38 H 6.232827 4.868403 2.721231 2.752316 2.169333 39 H 8.184079 6.901012 5.068900 4.663558 3.411595 40 H 6.972477 6.208869 5.928720 4.636908 3.411907 41 H 4.494219 3.791830 4.081329 2.678456 2.151968 42 H 2.708934 3.898716 6.119879 5.923855 7.118080 43 H 2.761779 3.465583 5.206902 5.371547 6.685642 26 27 28 29 30 26 C 0.000000 27 C 1.388823 0.000000 28 C 2.417458 1.404981 0.000000 29 C 2.796114 2.432526 1.405553 0.000000 30 C 2.421554 2.796188 2.417472 1.388201 0.000000 31 C 3.727168 2.457850 1.433099 2.459902 3.728072 32 H 12.552857 13.805552 14.031983 13.030579 11.699846 33 H 9.535798 10.888923 11.452568 10.759556 9.389178 34 H 9.029132 10.312456 10.692025 9.858056 8.509494 35 H 11.280148 12.310311 12.225947 11.084396 9.934823 36 H 6.274354 7.348244 7.338477 6.240044 4.937989 37 H 2.891466 4.228051 5.281148 5.316352 4.324963 38 H 1.084255 2.131657 3.391925 3.880240 3.412068 39 H 2.149902 1.084145 2.160547 3.414501 3.880323 40 H 3.880386 3.414325 2.160838 1.084282 2.149742 41 H 3.400502 3.879486 3.402090 2.147511 1.083342 42 H 8.326904 9.478047 9.588847 8.563839 7.275154 43 H 7.701318 8.951985 9.310486 8.494598 7.167769 31 32 33 34 35 31 C 0.000000 32 H 15.394197 0.000000 33 H 12.873351 4.171814 0.000000 34 H 12.081514 5.297787 3.912971 0.000000 35 H 13.436787 6.253995 7.402276 4.272105 0.000000 36 H 8.658565 6.855882 5.460578 4.523563 5.858868 37 H 6.616246 10.746127 7.243227 7.067569 10.185503 38 H 4.587607 12.549474 9.264227 8.944960 11.557750 39 H 2.678902 14.686706 11.603671 11.125991 13.277776 40 H 2.681509 13.374673 11.388869 10.370990 11.202316 41 H 4.604556 10.958737 8.965773 7.956777 9.073276 42 H 10.914023 4.600018 3.845881 4.542764 6.147141 43 H 10.687001 5.145268 2.782424 4.543844 7.266426 36 37 38 39 40 36 H 0.000000 37 H 5.555369 0.000000 38 H 6.630693 2.219133 0.000000 39 H 8.349512 4.669392 2.453594 0.000000 40 H 6.561050 6.341171 4.964479 4.309387 0.000000 41 H 4.128487 4.810003 4.306487 4.963628 2.479431 42 H 2.693351 7.095142 8.501328 10.411008 8.898816 43 H 3.311330 6.040110 7.667053 9.774695 9.023826 41 42 43 41 H 0.000000 42 H 6.536394 0.000000 43 H 6.656290 1.782415 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): 0.3097797 0.0578085 0.0546331 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 2787.5673102280 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-56841.chk" B after Tr= 0.002053 -0.002229 0.002561 Rot= 1.000000 0.000085 -0.000012 -0.000093 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1790. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 2928 229. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1790. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3225 997. Error on total polarization charges = 0.00847 SCF Done: E(RB3LYP) = -1754.74507096 A.U. after 10 cycles NFock= 10 Conv=0.80D-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 -0.000115547 -0.000142475 -0.000061541 2 9 0.000091818 0.000024311 0.000112947 3 9 -0.000236085 0.000089167 -0.000320139 4 8 -0.000299787 -0.000343251 -0.000016473 5 1 0.000239472 -0.000007965 -0.000081562 6 7 -0.000099521 -0.000409608 0.000012650 7 7 -0.000190114 0.000436864 0.000032274 8 7 0.000120781 0.000011665 -0.000259009 9 7 -0.000008955 0.000070212 -0.000395522 10 7 -0.000011269 -0.000192679 0.000171590 11 6 0.000051071 -0.000128310 0.000663066 12 6 0.000051306 -0.000035276 -0.000403628 13 6 0.000075014 -0.000003723 -0.000037608 14 6 0.000198892 0.000402622 0.000045850 15 6 -0.000228461 -0.000383524 -0.000253457 16 6 0.000106327 0.000128041 0.000024128 17 6 -0.000075790 -0.000406338 -0.000168174 18 6 0.000071547 0.000581356 0.000056172 19 6 0.000025090 -0.000510560 0.000022560 20 6 0.000093078 0.000757997 0.000248303 21 6 0.000040835 0.000001764 0.000001417 22 6 0.000058806 0.000191446 0.000248386 23 6 0.000084997 0.000164889 0.000256785 24 6 -0.000061540 -0.000395868 0.000028132 25 6 -0.000009446 -0.000004565 0.000043702 26 6 -0.000002131 -0.000124264 0.000067411 27 6 0.000012664 -0.000127062 -0.000003121 28 6 -0.000006777 -0.000239002 0.000143266 29 6 0.000008372 0.000154608 -0.000059910 30 6 -0.000028605 0.000137412 0.000101827 31 6 0.000034826 0.000403795 -0.000379688 32 1 -0.000037188 -0.000029946 0.000100427 33 1 0.000031552 0.000061375 -0.000035748 34 1 -0.000014355 0.000006124 0.000051164 35 1 -0.000001299 -0.000023020 0.000050661 36 1 0.000014876 -0.000098891 0.000044161 37 1 0.000015829 0.000034618 -0.000040821 38 1 -0.000015262 0.000076266 0.000026903 39 1 0.000013577 0.000002950 -0.000055967 40 1 0.000011379 -0.000030205 -0.000029164 41 1 -0.000018232 -0.000011332 0.000065013 42 1 0.000032034 -0.000139587 0.000055358 43 1 -0.000023777 0.000049968 -0.000072621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000757997 RMS 0.000191459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000612602 RMS 0.000136854 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= -1.88D-05 DEPred=-2.62D-05 R= 7.15D-01 TightC=F SS= 1.41D+00 RLast= 3.15D-02 DXNew= 2.0046D-01 9.4450D-02 Trust test= 7.15D-01 RLast= 3.15D-02 DXMaxT set to 1.19D-01 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00232 0.00878 0.00965 0.01068 0.01081 Eigenvalues --- 0.01206 0.01446 0.01491 0.01588 0.01622 Eigenvalues --- 0.01655 0.01732 0.01761 0.01915 0.01965 Eigenvalues --- 0.02020 0.02021 0.02073 0.02085 0.02090 Eigenvalues --- 0.02093 0.02129 0.02130 0.02148 0.02162 Eigenvalues --- 0.02166 0.02168 0.02223 0.02235 0.02257 Eigenvalues --- 0.02295 0.02406 0.02417 0.02450 0.02609 Eigenvalues --- 0.03275 0.04358 0.05449 0.06703 0.07249 Eigenvalues --- 0.07745 0.08127 0.09432 0.12087 0.13008 Eigenvalues --- 0.15679 0.15983 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16013 0.16054 Eigenvalues --- 0.16231 0.17282 0.19579 0.22019 0.22186 Eigenvalues --- 0.22797 0.22951 0.23386 0.23498 0.23627 Eigenvalues --- 0.23683 0.23971 0.24551 0.24915 0.24971 Eigenvalues --- 0.24994 0.24999 0.25104 0.25311 0.25768 Eigenvalues --- 0.25904 0.26400 0.27267 0.31540 0.31982 Eigenvalues --- 0.33201 0.34339 0.34842 0.34999 0.35050 Eigenvalues --- 0.35258 0.35371 0.35391 0.35408 0.35542 Eigenvalues --- 0.35616 0.35867 0.35875 0.35952 0.37013 Eigenvalues --- 0.38719 0.40566 0.41136 0.41848 0.41909 Eigenvalues --- 0.42752 0.43221 0.43716 0.44780 0.44838 Eigenvalues --- 0.45727 0.45881 0.46145 0.46192 0.47591 Eigenvalues --- 0.48150 0.48990 0.50385 0.50596 0.51987 Eigenvalues --- 0.52354 0.52952 0.53721 0.54892 0.55239 Eigenvalues --- 0.58667 0.63782 1.25580 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-1.70849156D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.58806 0.14617 0.21734 0.04843 Iteration 1 RMS(Cart)= 0.00377438 RMS(Int)= 0.00000574 Iteration 2 RMS(Cart)= 0.00000846 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38334 0.00014 -0.00024 0.00082 0.00057 3.38392 R2 3.21153 0.00011 -0.00015 0.00095 0.00080 3.21233 R3 2.56045 -0.00014 0.00022 -0.00068 -0.00047 2.55998 R4 2.60907 -0.00030 -0.00086 -0.00063 -0.00148 2.60759 R5 1.83175 -0.00023 -0.00043 0.00020 -0.00024 1.83151 R6 2.68210 0.00036 -0.00010 0.00091 0.00081 2.68290 R7 2.57928 0.00013 0.00016 0.00004 0.00020 2.57947 R8 2.50168 -0.00044 -0.00001 -0.00042 -0.00043 2.50125 R9 2.57732 -0.00025 -0.00026 0.00012 -0.00014 2.57718 R10 2.50209 -0.00010 -0.00004 -0.00011 -0.00015 2.50194 R11 2.55612 0.00018 -0.00012 0.00037 0.00025 2.55637 R12 2.73875 -0.00010 0.00025 -0.00045 -0.00019 2.73856 R13 2.54210 -0.00019 -0.00022 -0.00036 -0.00058 2.54151 R14 2.54236 0.00026 0.00054 0.00022 0.00076 2.54312 R15 2.19902 0.00009 0.00007 -0.00002 0.00005 2.19907 R16 2.04370 -0.00011 -0.00015 -0.00001 -0.00016 2.04353 R17 2.04056 -0.00007 -0.00014 0.00003 -0.00011 2.04045 R18 2.94612 -0.00002 0.00004 -0.00025 -0.00021 2.94591 R19 2.05479 -0.00012 -0.00011 -0.00004 -0.00014 2.05464 R20 2.06471 -0.00009 -0.00019 0.00006 -0.00013 2.06458 R21 2.97305 0.00034 0.00153 0.00000 0.00153 2.97458 R22 2.80539 0.00011 -0.00068 0.00041 -0.00027 2.80512 R23 2.64874 -0.00010 -0.00014 -0.00007 -0.00021 2.64853 R24 2.64184 0.00061 0.00035 0.00055 0.00090 2.64274 R25 2.62732 -0.00004 -0.00010 0.00007 -0.00003 2.62730 R26 2.04574 -0.00001 -0.00013 0.00011 -0.00003 2.04572 R27 2.64404 0.00028 0.00022 0.00046 0.00068 2.64472 R28 2.61474 -0.00024 -0.00010 -0.00087 -0.00097 2.61377 R29 2.05771 -0.00004 -0.00005 -0.00007 -0.00012 2.05759 R30 2.58732 -0.00024 0.00008 -0.00061 -0.00052 2.58679 R31 2.61636 0.00013 0.00034 0.00010 0.00043 2.61679 R32 2.04856 -0.00009 -0.00006 -0.00009 -0.00015 2.04841 R33 2.65403 -0.00021 -0.00024 -0.00056 -0.00081 2.65323 R34 2.04225 -0.00005 -0.00008 -0.00002 -0.00010 2.04215 R35 2.78900 0.00010 0.00006 0.00013 0.00019 2.78919 R36 2.65548 0.00006 0.00012 -0.00001 0.00011 2.65559 R37 2.65649 0.00013 -0.00003 0.00019 0.00016 2.65665 R38 2.62450 -0.00009 0.00005 -0.00018 -0.00014 2.62436 R39 2.04894 -0.00008 -0.00019 0.00007 -0.00012 2.04882 R40 2.65503 0.00009 0.00002 0.00012 0.00015 2.65518 R41 2.04874 -0.00005 -0.00013 0.00006 -0.00007 2.04866 R42 2.65611 0.00004 0.00004 0.00002 0.00006 2.65617 R43 2.70816 -0.00012 -0.00009 -0.00012 -0.00021 2.70796 R44 2.62332 -0.00013 0.00001 -0.00017 -0.00016 2.62316 R45 2.04900 -0.00003 -0.00013 0.00008 -0.00005 2.04895 R46 2.04722 -0.00006 -0.00008 -0.00002 -0.00010 2.04712 A1 1.55055 0.00002 0.00015 -0.00030 -0.00015 1.55040 A2 1.90542 0.00011 0.00063 -0.00039 0.00024 1.90567 A3 1.78987 -0.00034 -0.00082 0.00012 -0.00070 1.78917 A4 1.78603 -0.00047 -0.00089 -0.00001 -0.00089 1.78514 A5 1.91079 0.00024 0.00053 -0.00013 0.00040 1.91120 A6 2.11217 -0.00022 -0.00017 -0.00035 -0.00052 2.11165 A7 2.25993 -0.00002 -0.00036 0.00046 0.00010 2.26004 A8 1.96470 0.00004 0.00005 -0.00002 0.00003 1.96473 A9 2.01046 0.00049 0.00100 0.00002 0.00102 2.01148 A10 2.15070 -0.00023 -0.00049 0.00001 -0.00048 2.15021 A11 2.12200 -0.00026 -0.00051 -0.00001 -0.00052 2.12148 A12 1.92762 0.00008 0.00017 -0.00000 0.00017 1.92779 A13 2.21375 -0.00004 0.00006 -0.00004 0.00002 2.21377 A14 2.14182 -0.00004 -0.00023 0.00004 -0.00019 2.14163 A15 1.96938 -0.00011 0.00014 -0.00018 -0.00004 1.96934 A16 1.87542 0.00005 -0.00009 0.00035 0.00026 1.87568 A17 1.90533 0.00001 -0.00015 0.00008 -0.00007 1.90526 A18 1.91628 0.00006 0.00037 0.00006 0.00043 1.91671 A19 1.88265 0.00003 0.00017 -0.00032 -0.00015 1.88250 A20 1.91460 -0.00005 -0.00047 0.00002 -0.00046 1.91415 A21 1.83240 -0.00012 -0.00025 -0.00062 -0.00087 1.83153 A22 1.95063 -0.00011 -0.00031 -0.00065 -0.00096 1.94967 A23 1.95536 0.00006 0.00036 -0.00042 -0.00006 1.95530 A24 1.93368 0.00017 -0.00021 0.00062 0.00041 1.93409 A25 1.93108 -0.00002 -0.00031 0.00092 0.00061 1.93169 A26 1.86226 0.00002 0.00069 0.00018 0.00086 1.86313 A27 2.09865 -0.00044 -0.00111 -0.00019 -0.00130 2.09734 A28 2.12306 0.00055 0.00104 0.00004 0.00109 2.12415 A29 2.06026 -0.00010 0.00010 0.00014 0.00024 2.06050 A30 2.07701 0.00016 0.00041 0.00040 0.00081 2.07782 A31 2.13415 -0.00011 -0.00055 -0.00015 -0.00069 2.13346 A32 2.07055 -0.00005 0.00022 -0.00031 -0.00009 2.07046 A33 2.06430 -0.00003 -0.00003 0.00011 0.00009 2.06439 A34 2.08743 0.00011 0.00034 0.00010 0.00044 2.08786 A35 2.13020 -0.00008 -0.00034 -0.00021 -0.00055 2.12964 A36 2.06243 -0.00010 -0.00019 -0.00098 -0.00117 2.06125 A37 2.07105 0.00005 0.00000 0.00059 0.00059 2.07164 A38 2.14823 0.00005 0.00018 0.00037 0.00055 2.14878 A39 2.09749 0.00034 0.00068 0.00207 0.00275 2.10024 A40 2.05263 0.00046 0.00093 0.00097 0.00190 2.05454 A41 2.09414 -0.00025 -0.00025 0.00042 0.00017 2.09431 A42 2.13568 -0.00022 -0.00072 -0.00142 -0.00214 2.13354 A43 2.23776 0.00022 0.00058 0.00006 0.00064 2.23841 A44 2.03629 -0.00006 -0.00000 0.00015 0.00015 2.03644 A45 2.00912 -0.00016 -0.00058 -0.00021 -0.00079 2.00834 A46 1.96063 -0.00005 -0.00007 0.00007 0.00000 1.96063 A47 2.19284 0.00015 0.00016 0.00002 0.00018 2.19302 A48 2.12872 -0.00010 -0.00008 -0.00009 -0.00017 2.12855 A49 1.95116 -0.00001 0.00003 -0.00006 -0.00003 1.95113 A50 2.09940 -0.00001 -0.00038 0.00019 -0.00019 2.09921 A51 2.23261 0.00002 0.00034 -0.00014 0.00021 2.23282 A52 1.99769 0.00000 -0.00017 0.00031 0.00014 1.99783 A53 2.09674 0.00002 0.00008 -0.00029 -0.00021 2.09653 A54 2.18871 -0.00002 0.00009 -0.00002 0.00008 2.18879 A55 2.12314 -0.00006 -0.00020 0.00003 -0.00017 2.12297 A56 2.08375 0.00004 0.00011 0.00007 0.00017 2.08392 A57 2.07629 0.00002 0.00009 -0.00010 -0.00000 2.07629 A58 2.10741 -0.00002 -0.00005 0.00006 0.00001 2.10742 A59 2.10661 0.00003 0.00010 -0.00008 0.00002 2.10664 A60 2.06915 -0.00001 -0.00005 0.00002 -0.00003 2.06912 A61 2.09145 -0.00003 -0.00015 0.00007 -0.00009 2.09136 A62 2.09908 -0.00002 -0.00006 -0.00000 -0.00007 2.09901 A63 2.09266 0.00005 0.00022 -0.00006 0.00015 2.09281 A64 2.09231 0.00008 0.00027 -0.00013 0.00014 2.09245 A65 2.09434 0.00007 -0.00005 0.00005 -0.00001 2.09433 A66 2.09654 -0.00014 -0.00022 0.00008 -0.00014 2.09640 A67 2.09153 -0.00006 -0.00020 0.00010 -0.00011 2.09142 A68 2.09211 0.00006 0.00025 -0.00010 0.00016 2.09226 A69 2.09955 0.00000 -0.00005 0.00000 -0.00005 2.09950 A70 2.10738 0.00002 0.00004 0.00000 0.00005 2.10743 A71 2.07865 0.00002 0.00021 -0.00015 0.00006 2.07871 A72 2.09715 -0.00005 -0.00025 0.00014 -0.00011 2.09704 A73 3.14738 -0.00053 -0.00414 -0.00227 -0.00641 3.14097 A74 3.14110 0.00002 0.00012 0.00060 0.00073 3.14183 D1 -0.00393 -0.00009 -0.00103 -0.00181 -0.00284 -0.00677 D2 3.09025 -0.00006 -0.00095 -0.00164 -0.00259 3.08766 D3 -0.00172 0.00008 0.00090 0.00184 0.00274 0.00102 D4 3.13436 0.00002 0.00043 0.00037 0.00080 3.13516 D5 -2.91603 0.00000 -0.00248 0.00255 0.00007 -2.91596 D6 -0.81868 0.00008 -0.00305 0.00256 -0.00049 -0.81917 D7 1.27036 0.00007 -0.00214 0.00205 -0.00009 1.27027 D8 0.00351 -0.00008 -0.00049 -0.00115 -0.00163 0.00188 D9 3.13652 0.00002 0.00028 0.00010 0.00038 3.13690 D10 -0.00461 0.00003 0.00016 0.00043 0.00059 -0.00402 D11 3.13539 0.00004 0.00064 0.00028 0.00092 3.13630 D12 -0.00201 -0.00006 -0.00045 -0.00098 -0.00143 -0.00344 D13 -3.12019 -0.00005 -0.00049 -0.00039 -0.00088 -3.12106 D14 -0.00097 0.00009 0.00059 0.00134 0.00193 0.00096 D15 -3.13413 -0.00001 -0.00016 0.00011 -0.00006 -3.13418 D16 0.00441 0.00002 0.00019 0.00035 0.00054 0.00494 D17 -3.13567 0.00001 -0.00027 0.00049 0.00023 -3.13544 D18 3.12000 -0.00000 0.00024 -0.00032 -0.00009 3.11991 D19 -0.02008 -0.00001 -0.00022 -0.00017 -0.00040 -0.02047 D20 1.79422 0.00002 0.00069 -0.00009 0.00059 1.79481 D21 -0.32062 -0.00003 0.00020 -0.00030 -0.00010 -0.32072 D22 -2.39591 -0.00001 0.00089 -0.00056 0.00033 -2.39558 D23 -1.31877 0.00003 0.00063 0.00064 0.00126 -1.31751 D24 2.84958 -0.00001 0.00014 0.00043 0.00057 2.85015 D25 0.77429 0.00001 0.00084 0.00017 0.00101 0.77529 D26 0.00875 0.00007 0.00086 0.00127 0.00214 0.01088 D27 -3.08743 0.00004 0.00078 0.00110 0.00188 -3.08554 D28 -0.01030 -0.00000 -0.00017 0.00015 -0.00002 -0.01032 D29 3.14084 -0.00002 -0.00039 -0.00039 -0.00078 3.14006 D30 1.12474 -0.00005 0.00068 0.00094 0.00161 1.12636 D31 -0.98382 0.00007 0.00131 0.00175 0.00307 -0.98076 D32 -3.04562 -0.00006 0.00079 0.00056 0.00135 -3.04427 D33 -3.06699 -0.00001 0.00091 0.00130 0.00222 -3.06477 D34 1.10763 0.00010 0.00155 0.00212 0.00367 1.11130 D35 -0.95416 -0.00002 0.00102 0.00093 0.00195 -0.95221 D36 -0.98132 -0.00001 0.00066 0.00117 0.00182 -0.97950 D37 -3.08989 0.00010 0.00129 0.00199 0.00328 -3.08661 D38 1.13150 -0.00002 0.00076 0.00079 0.00156 1.13306 D39 -0.03965 0.00003 0.00044 -0.00322 -0.00278 -0.04243 D40 -3.12719 0.00001 -0.00029 -0.00298 -0.00327 -3.13046 D41 1.99731 -0.00008 -0.00020 -0.00400 -0.00420 1.99310 D42 -1.09023 -0.00010 -0.00093 -0.00376 -0.00469 -1.09492 D43 -2.18266 0.00001 -0.00027 -0.00242 -0.00269 -2.18536 D44 1.01298 -0.00001 -0.00100 -0.00218 -0.00318 1.00980 D45 0.12332 0.00000 0.00111 0.00007 0.00118 0.12450 D46 -3.01476 -0.00001 0.00066 -0.00009 0.00056 -3.01419 D47 -1.91493 0.00013 0.00140 0.00052 0.00191 -1.91302 D48 1.23018 0.00011 0.00095 0.00035 0.00130 1.23147 D49 2.26337 -0.00009 0.00141 -0.00087 0.00053 2.26390 D50 -0.87470 -0.00010 0.00096 -0.00104 -0.00008 -0.87479 D51 -3.10882 -0.00003 -0.00069 0.00007 -0.00062 -3.10944 D52 -0.02636 -0.00000 0.00123 -0.00114 0.00010 -0.02626 D53 -0.01936 0.00001 0.00004 -0.00016 -0.00012 -0.01949 D54 3.06310 0.00004 0.00196 -0.00137 0.00059 3.06369 D55 0.05040 0.00005 0.00191 0.00046 0.00236 0.05277 D56 -3.13245 -0.00000 0.00106 -0.00031 0.00076 -3.13170 D57 -3.03828 0.00005 0.00123 0.00070 0.00194 -3.03635 D58 0.06205 -0.00001 0.00039 -0.00006 0.00033 0.06237 D59 -3.13823 0.00001 0.00010 -0.00003 0.00007 -3.13816 D60 -0.05082 -0.00001 -0.00063 0.00008 -0.00055 -0.05136 D61 0.06032 -0.00001 -0.00173 0.00113 -0.00060 0.05972 D62 -3.13545 -0.00004 -0.00246 0.00125 -0.00122 -3.13667 D63 -3.11729 -0.00002 -0.00000 0.00023 0.00023 -3.11706 D64 0.08083 0.00000 0.00017 0.00069 0.00086 0.08169 D65 0.07919 0.00001 0.00075 0.00011 0.00086 0.08005 D66 -3.00588 0.00003 0.00092 0.00057 0.00149 -3.00439 D67 -0.03640 -0.00001 -0.00031 -0.00030 -0.00062 -0.03702 D68 3.04599 -0.00003 -0.00050 -0.00079 -0.00128 3.04471 D69 3.06557 -0.00003 -0.00109 -0.00048 -0.00157 3.06400 D70 -0.03381 0.00001 -0.00025 0.00029 0.00004 -0.03377 D71 0.06618 0.00000 0.00029 -0.00021 0.00008 0.06626 D72 -3.12711 0.00003 0.00038 -0.00002 0.00036 -3.12675 D73 -3.07888 0.00002 0.00074 -0.00005 0.00069 -3.07819 D74 0.01101 0.00004 0.00082 0.00015 0.00097 0.01198 D75 0.00719 -0.00006 -0.00064 -0.00158 -0.00221 0.00497 D76 3.13864 -0.00004 -0.00040 -0.00100 -0.00140 3.13724 D77 -3.12837 -0.00000 -0.00012 0.00003 -0.00009 -3.12845 D78 0.00309 0.00002 0.00011 0.00061 0.00072 0.00381 D79 -3.08458 0.00001 0.00080 -0.00005 0.00075 -3.08384 D80 0.05696 0.00001 0.00069 0.00000 0.00069 0.05766 D81 0.06768 -0.00001 0.00055 -0.00066 -0.00010 0.06758 D82 -3.07396 -0.00001 0.00045 -0.00061 -0.00016 -3.07412 D83 -3.13928 0.00000 -0.00006 0.00006 0.00000 -3.13927 D84 0.00737 -0.00000 -0.00007 0.00005 -0.00002 0.00735 D85 0.00236 0.00000 0.00005 0.00001 0.00006 0.00242 D86 -3.13418 -0.00000 0.00004 0.00000 0.00004 -3.13414 D87 3.13945 0.00000 0.00008 -0.00003 0.00004 3.13949 D88 -0.00113 0.00000 0.00013 -0.00007 0.00006 -0.00107 D89 -0.00218 -0.00000 -0.00003 0.00002 -0.00001 -0.00220 D90 3.14042 0.00000 0.00002 -0.00002 0.00000 3.14042 D91 -0.00085 -0.00000 -0.00003 -0.00001 -0.00004 -0.00089 D92 -3.14071 -0.00000 -0.00002 -0.00002 -0.00004 -3.14075 D93 3.13580 0.00000 -0.00003 0.00000 -0.00002 3.13578 D94 -0.00406 0.00000 -0.00001 -0.00001 -0.00002 -0.00408 D95 -0.00088 -0.00000 0.00000 -0.00002 -0.00002 -0.00089 D96 3.14137 -0.00000 0.00004 -0.00005 -0.00001 3.14136 D97 3.13899 -0.00000 -0.00001 -0.00001 -0.00002 3.13897 D98 -0.00195 -0.00000 0.00002 -0.00004 -0.00001 -0.00196 D99 0.00105 0.00000 0.00001 0.00005 0.00006 0.00111 D100 -3.14108 0.00000 0.00001 -0.00000 0.00001 -3.14107 D101 -3.14119 0.00000 -0.00002 0.00007 0.00005 -3.14114 D102 -0.00014 0.00000 -0.00002 0.00002 0.00000 -0.00014 D103 0.00049 -0.00000 -0.00000 -0.00004 -0.00004 0.00045 D104 3.14107 -0.00000 -0.00005 -0.00001 -0.00006 3.14101 D105 -3.14056 0.00000 0.00000 0.00000 0.00001 -3.14055 D106 0.00001 -0.00000 -0.00005 0.00004 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000613 0.000002 NO RMS Force 0.000137 0.000001 NO Maximum Displacement 0.016323 0.000006 NO RMS Displacement 0.003776 0.000004 NO Predicted change in Energy=-8.502537D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174641 5.328478 7.729850 2 9 0 -0.349347 7.446155 1.379633 3 9 0 2.912272 10.179288 4.808944 4 8 0 2.679826 5.922786 5.014187 5 1 0 1.729915 5.733240 4.981301 6 7 0 5.245204 6.054251 1.649821 7 7 0 4.964357 8.132874 2.520638 8 7 0 4.759691 7.180081 3.474684 9 7 0 1.860151 7.714425 8.756593 10 7 0 -0.060874 9.163971 15.994467 11 6 0 5.251441 7.404921 1.452666 12 6 0 4.928968 5.952953 2.931093 13 6 0 4.387913 7.545818 4.826773 14 6 0 2.872381 7.325559 5.118051 15 6 0 1.983919 8.113275 4.084680 16 6 0 1.175517 7.416844 3.175951 17 6 0 0.429740 8.134836 2.247915 18 6 0 0.414055 9.534178 2.231482 19 6 0 1.243767 10.205400 3.111336 20 6 0 2.019862 9.508596 3.997876 21 6 0 2.517668 7.838022 6.465278 22 6 0 2.177550 7.114136 7.595691 23 6 0 1.751073 5.487044 9.368473 24 6 0 1.628651 6.833462 9.747242 25 6 0 1.268129 7.313097 11.095750 26 6 0 1.086659 6.425264 12.169823 27 6 0 0.744826 6.896631 13.430613 28 6 0 0.578540 8.276080 13.639561 29 6 0 0.759776 9.172969 12.572596 30 6 0 1.101130 8.691464 11.316214 31 6 0 0.225561 8.766427 14.938954 32 1 0 5.478798 7.863183 0.499927 33 1 0 4.811631 5.042072 3.498902 34 1 0 1.151223 6.335315 3.135775 35 1 0 -0.285641 10.041450 1.569175 36 1 0 2.519129 8.914507 6.592440 37 1 0 1.603242 4.608724 9.980459 38 1 0 1.215102 5.357427 12.033091 39 1 0 0.607514 6.204775 14.253881 40 1 0 0.631893 10.237468 12.734145 41 1 0 1.241550 9.377980 10.490082 42 1 0 4.640768 8.594538 4.962441 43 1 0 4.956832 6.936034 5.532545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.154043 0.000000 3 F 5.710179 5.465194 0.000000 4 O 2.825463 4.970566 4.267782 0.000000 5 H 2.813563 4.497713 4.603804 0.969196 0.000000 6 N 6.849953 5.771430 5.695486 4.232896 4.853768 7 N 6.540874 5.478040 3.692588 4.039969 4.719609 8 N 5.312001 5.528318 3.766756 2.876925 3.680052 9 N 2.616457 7.705414 4.771420 4.229355 4.265547 10 N 9.381494 14.718271 11.618365 11.772139 11.673331 11 C 7.292555 5.601416 4.943018 4.636201 5.258034 12 C 5.568155 5.700639 5.045324 3.065751 3.805991 13 C 4.271185 5.859551 3.018774 2.363666 3.220911 14 C 3.361051 4.936583 2.870699 1.419731 1.964537 15 C 4.591158 3.634069 2.377984 2.479216 2.555976 16 C 5.108573 2.356444 3.648847 2.806112 2.530052 17 C 6.400933 1.354685 4.111157 4.196226 3.863873 18 C 7.142802 2.380813 3.646994 5.091102 4.872383 19 C 6.780970 3.626326 2.380433 4.901416 4.871685 20 C 5.605798 4.089255 1.379875 3.785032 3.912097 21 C 2.831010 5.851249 2.894941 2.408337 2.693111 22 C 1.790693 6.718246 4.207247 2.887171 2.990365 23 C 1.699894 8.489491 6.644911 4.473507 4.394126 24 C 2.575452 8.620021 6.101560 4.933165 4.892335 25 C 4.011204 9.850729 7.102266 6.396191 6.332115 26 C 4.701064 10.933094 8.462157 7.348047 7.250346 27 C 6.082941 12.113023 9.476647 8.690733 8.585730 28 C 6.794158 12.322970 9.329968 9.184251 9.097097 29 C 6.343039 11.379563 8.119126 8.448658 8.390510 30 C 5.032306 10.118810 6.916533 7.062110 7.019799 31 C 8.221288 13.635572 10.575051 10.611819 10.517517 32 H 8.343499 5.908898 5.524403 5.654903 6.218802 33 H 4.993662 6.075081 5.631586 2.759771 3.488867 34 H 4.813172 2.563145 4.547187 2.456672 2.025671 35 H 8.137506 2.602987 4.554311 6.133962 5.853694 36 H 3.777827 6.128423 2.221507 3.386311 3.652271 37 H 2.431004 9.264871 7.712931 5.248776 5.125638 38 H 4.409018 10.968430 8.849804 7.192361 7.080537 39 H 6.766591 12.969305 10.503118 9.473433 9.352158 40 H 7.177829 11.733679 8.246959 9.077900 9.033289 41 H 4.988788 9.447919 5.975679 6.632679 6.623390 42 H 4.940393 6.249523 2.350041 3.314548 4.081721 43 H 3.892681 6.757399 3.901605 2.545608 3.487632 6 7 8 9 10 6 N 0.000000 7 N 2.271094 0.000000 8 N 2.198485 1.363783 0.000000 9 N 8.044935 6.978419 6.049085 0.000000 10 N 15.607488 14.417356 13.561661 7.627472 0.000000 11 C 1.364998 1.323970 2.093066 8.058784 15.581365 12 C 1.323602 2.218508 1.352770 6.815928 14.347854 13 C 3.612858 2.448506 1.449182 4.675628 12.129613 14 C 4.390345 3.431424 2.506743 3.796685 11.414034 15 C 4.561151 3.365950 2.991297 4.690541 12.129640 16 C 4.555007 3.911194 3.604386 5.630351 12.995979 17 C 5.279701 4.542811 4.600543 6.677254 13.793749 18 C 5.982326 4.769959 5.096261 6.926743 13.776152 19 C 5.948072 4.299660 4.652558 6.201114 12.990832 20 C 5.277186 3.569999 3.633508 5.088217 12.180576 21 C 5.814629 4.651172 3.795156 2.386992 9.960545 22 C 6.774011 5.878798 4.863589 1.344911 8.930387 23 C 8.491659 8.013642 6.830440 2.312471 7.791453 24 C 8.902520 8.064689 7.019156 1.345761 6.878487 25 C 10.326054 9.373723 8.383875 2.446060 5.402723 26 C 11.318197 10.538464 9.469232 3.729660 4.842030 27 C 12.639227 11.762665 10.738716 4.874341 3.516153 28 C 13.056345 11.953507 11.045722 5.079503 2.596687 29 C 12.212799 10.945417 10.136219 4.230845 3.518913 30 C 10.842850 9.622822 8.784017 2.842952 4.843508 31 C 14.462149 13.306846 12.429977 6.480754 1.163698 32 H 2.156168 2.102536 3.135749 9.016057 16.506387 33 H 2.152114 3.245517 2.138776 6.595151 14.031054 34 H 4.364372 4.260234 3.721495 5.830791 13.221816 35 H 6.818688 5.666605 6.105225 7.853563 14.453704 36 H 6.327878 4.813487 4.212928 2.560861 9.752782 37 H 9.206137 8.908740 7.674643 3.348019 7.725792 38 H 11.159730 10.594657 9.441002 4.087415 5.640070 39 H 13.431051 12.663673 11.592363 5.836806 3.497603 40 H 12.713937 11.292267 10.588861 4.867780 3.501717 41 H 10.258003 8.883783 8.150085 2.480940 5.660421 42 H 4.218039 2.506041 2.056272 4.785606 12.005636 43 H 3.992022 3.240997 2.081638 4.537600 11.814943 11 12 13 14 15 11 C 0.000000 12 C 2.097128 0.000000 13 C 3.485704 2.534475 0.000000 14 C 4.370500 3.300967 1.558907 0.000000 15 C 4.255110 3.830283 2.579127 1.574078 0.000000 16 C 4.425269 4.036251 3.614047 2.580588 1.401541 17 C 4.941052 5.046820 4.760734 3.854752 2.406167 18 C 5.342340 5.805090 5.145936 4.387898 2.813855 19 C 5.162879 5.629964 4.461138 3.869467 2.423264 20 C 4.620243 4.716303 3.185472 2.597544 1.398480 21 C 5.726026 4.675288 2.503576 1.484405 2.455178 22 C 6.875326 5.538693 3.569167 2.581896 3.655540 23 C 8.865147 7.194161 5.640790 4.764825 5.905064 24 C 9.069243 7.624125 5.686123 4.818551 5.816249 25 C 10.433805 9.050600 7.006231 6.189238 7.092795 26 C 11.539609 10.017013 8.128609 7.329858 8.308068 27 C 12.807777 11.341847 9.365873 8.591226 9.505896 28 C 13.081106 11.789590 9.628594 8.875885 9.659055 29 C 12.122454 10.986776 8.706823 7.965316 8.640960 30 C 10.778212 9.615718 7.363986 6.589404 7.308126 31 C 14.456595 13.199485 11.003238 10.272871 11.015158 32 H 1.081392 3.140360 4.473517 5.330059 5.012702 33 H 3.156513 1.079759 2.865575 3.405384 4.215611 34 H 4.559463 3.802559 3.847200 2.805777 2.180583 35 H 6.133851 6.764818 6.219504 5.472083 3.898272 36 H 6.013456 5.289952 2.912601 2.196217 2.686501 37 H 9.687689 7.909549 6.552967 5.712697 6.869280 38 H 11.507808 9.848544 8.172319 7.378203 8.447664 39 H 13.670315 12.122042 10.245006 9.478879 10.437888 40 H 12.515403 11.529170 9.158559 8.455997 9.008520 41 H 10.082017 9.081089 6.732717 5.977521 6.571131 42 H 3.755879 3.344758 1.087270 2.182135 2.839177 43 H 4.117288 2.781147 1.092529 2.160664 3.510046 16 17 18 19 20 16 C 0.000000 17 C 1.390305 0.000000 18 C 2.440277 1.399526 0.000000 19 C 2.790139 2.386497 1.383149 0.000000 20 C 2.400813 2.734605 2.387345 1.368872 0.000000 21 C 3.577490 4.715262 5.022665 4.298398 3.021043 22 C 4.542004 5.717987 6.143391 5.526056 4.324647 23 C 6.511738 7.710971 8.312855 7.853153 6.714793 24 C 6.612680 7.705250 8.078104 7.453412 6.353314 25 C 7.921020 8.925376 9.178120 8.492165 7.467606 26 C 9.048804 10.089521 10.434959 9.816837 8.783992 27 C 10.276878 11.255451 11.510283 10.848243 9.870391 28 C 10.515788 11.393494 11.478420 10.724193 9.826423 29 C 9.568372 10.381988 10.353194 9.529722 8.673309 30 C 8.239786 9.110140 9.149568 8.344601 7.420906 31 C 11.878217 12.708386 12.732039 11.958258 11.112044 32 H 5.087097 5.349976 5.607329 5.499175 5.187222 33 H 4.354901 5.507370 6.412803 6.288069 5.290820 34 H 1.082547 2.132395 3.404980 3.871268 3.401097 35 H 3.406651 2.146539 1.088829 2.178125 3.390850 36 H 3.964932 4.883476 4.881934 3.925689 2.708131 37 H 7.373589 8.579208 9.258559 8.867742 7.744263 38 H 9.093497 10.201984 10.684496 10.153884 9.079896 39 H 11.158506 12.161413 12.476394 11.856058 10.867179 40 H 9.980507 10.696867 10.528438 9.642296 8.875817 41 H 7.572775 8.374829 8.301422 7.424993 6.539997 42 H 4.072649 5.031176 5.119195 4.190594 2.938543 43 H 4.481412 5.720182 6.187422 5.507981 4.195126 21 22 23 24 25 21 C 0.000000 22 C 1.384747 0.000000 23 C 3.813569 2.443782 0.000000 24 C 3.545530 2.238134 1.404028 0.000000 25 C 4.824745 3.621747 2.559529 1.475974 0.000000 26 C 6.048595 4.752607 3.028079 2.515805 1.405280 27 C 7.248799 6.012182 4.415931 3.788451 2.428760 28 C 7.444626 6.358877 5.234094 4.281825 2.806037 29 C 6.493966 5.569422 4.983484 3.769729 2.428708 30 C 5.125088 4.181978 3.805841 2.488397 1.405841 31 C 8.827167 7.775850 6.641671 5.714795 4.239025 32 H 6.659906 7.861881 9.909243 10.069598 11.415069 33 H 4.677498 5.292967 6.634522 7.237554 8.684817 34 H 3.900113 4.642279 6.318695 6.647374 8.020656 35 H 6.056852 7.138303 9.258503 8.990911 10.030640 36 H 1.083971 2.089144 4.477027 3.882844 4.940578 37 H 4.860148 3.506286 1.080660 2.237073 2.944454 38 H 6.233022 4.868558 2.721075 2.752236 2.169346 39 H 8.184040 6.900974 5.068537 4.663449 3.411536 40 H 6.972244 6.208701 5.928477 4.637065 3.411903 41 H 4.494329 3.791910 4.081299 2.678849 2.152041 42 H 2.708946 3.897824 6.117187 5.921872 7.115776 43 H 2.762805 3.465934 5.204883 5.371311 6.685653 26 27 28 29 30 26 C 0.000000 27 C 1.388751 0.000000 28 C 2.417403 1.405059 0.000000 29 C 2.796241 2.432722 1.405586 0.000000 30 C 2.421677 2.796259 2.417351 1.388116 0.000000 31 C 3.727012 2.457817 1.432989 2.459739 3.727799 32 H 12.551692 13.803890 14.029719 13.028202 11.697953 33 H 9.538003 10.891151 11.454729 10.761680 9.391285 34 H 9.034726 10.318136 10.696918 9.862002 8.513138 35 H 11.284226 12.314442 12.229373 11.087039 9.937322 36 H 6.273396 7.347148 7.337260 6.238941 4.937055 37 H 2.891365 4.227880 5.280961 5.316291 4.324942 38 H 1.084190 2.131520 3.391827 3.880303 3.412140 39 H 2.149766 1.084107 2.160679 3.414686 3.880356 40 H 3.880486 3.414530 2.160941 1.084255 2.149614 41 H 3.400596 3.879505 3.401909 2.147324 1.083290 42 H 8.323689 9.474766 9.586215 8.562192 7.273848 43 H 7.700167 8.951091 9.310686 8.495968 7.169296 31 32 33 34 35 31 C 0.000000 32 H 15.391487 0.000000 33 H 12.875466 4.171048 0.000000 34 H 12.086446 5.292446 3.899093 0.000000 35 H 13.440164 6.254350 7.395931 4.272499 0.000000 36 H 8.657175 6.854462 5.460888 4.524592 5.862587 37 H 6.615979 10.746717 7.245144 7.073551 10.189803 38 H 4.587430 12.548777 9.266436 8.951121 11.562259 39 H 2.679044 14.685060 11.605862 11.132157 13.282303 40 H 2.681464 13.371830 11.390876 10.374257 11.204323 41 H 4.604204 10.956828 8.967840 7.959384 9.074970 42 H 10.911206 4.599044 3.845927 4.540674 6.154454 43 H 10.687179 5.143861 2.782782 4.537403 7.268798 36 37 38 39 40 36 H 0.000000 37 H 5.554934 0.000000 38 H 6.629780 2.219124 0.000000 39 H 8.348328 4.669153 2.453379 0.000000 40 H 6.559911 6.341062 4.964515 4.309617 0.000000 41 H 4.127787 4.810025 4.306556 4.963609 2.479158 42 H 2.694556 7.091811 8.497539 10.407159 8.897735 43 H 3.313628 6.037124 7.664831 9.773075 9.025941 41 42 43 41 H 0.000000 42 H 6.536304 0.000000 43 H 6.659098 1.782008 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): 0.3099854 0.0577849 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 2787.3454812090 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-56841.chk" B after Tr= 0.000519 0.000284 -0.000613 Rot= 1.000000 -0.000012 0.000013 -0.000020 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 3.66D-15 for 3062. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3365 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2502. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2916 542. Error on total polarization charges = 0.00847 SCF Done: E(RB3LYP) = -1754.74507962 A.U. after 11 cycles NFock= 11 Conv=0.28D-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 0.000066227 -0.000033415 0.000033259 2 9 0.000022078 -0.000006787 0.000026197 3 9 -0.000012284 -0.000040755 -0.000046747 4 8 -0.000147702 -0.000180760 0.000084918 5 1 0.000117348 0.000005453 -0.000040998 6 7 0.000057142 -0.000085351 0.000023742 7 7 0.000077964 0.000068707 0.000016641 8 7 -0.000021802 -0.000006971 -0.000040849 9 7 0.000021724 0.000014542 -0.000077580 10 7 -0.000022178 0.000016020 0.000031238 11 6 -0.000114973 0.000008921 0.000075452 12 6 -0.000001478 -0.000017834 -0.000082342 13 6 -0.000024860 0.000005193 -0.000002805 14 6 0.000028562 0.000183568 -0.000059448 15 6 -0.000020152 -0.000115473 0.000027510 16 6 0.000029507 0.000054856 -0.000000882 17 6 -0.000033495 -0.000104851 -0.000065814 18 6 0.000013410 0.000132750 0.000020655 19 6 0.000021617 -0.000075045 0.000041182 20 6 -0.000008166 0.000158687 -0.000010454 21 6 0.000005233 -0.000037979 0.000020538 22 6 -0.000047069 0.000053115 0.000001121 23 6 -0.000067726 0.000025591 -0.000006197 24 6 0.000045695 -0.000068651 0.000015781 25 6 -0.000001824 0.000000976 0.000021080 26 6 0.000001767 -0.000046312 0.000006953 27 6 -0.000004236 -0.000045671 0.000037232 28 6 -0.000014976 0.000010007 0.000009045 29 6 -0.000000615 0.000050024 -0.000026663 30 6 -0.000001685 0.000040540 0.000021593 31 6 0.000048955 -0.000037747 -0.000067147 32 1 -0.000007716 -0.000008366 0.000024835 33 1 0.000008697 0.000031473 -0.000001882 34 1 -0.000010256 0.000017454 0.000003431 35 1 -0.000001301 -0.000011945 0.000012539 36 1 0.000004523 -0.000006814 -0.000003303 37 1 0.000002053 0.000012558 -0.000018527 38 1 -0.000009352 0.000033066 0.000014610 39 1 0.000005276 0.000004569 -0.000022946 40 1 0.000006047 -0.000016156 -0.000012143 41 1 -0.000004832 -0.000004621 0.000022203 42 1 0.000017737 -0.000011786 0.000012712 43 1 -0.000022883 0.000035219 -0.000017742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000183568 RMS 0.000049887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000174319 RMS 0.000026878 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= -8.66D-06 DEPred=-8.50D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-02 DXNew= 2.0046D-01 5.1683D-02 Trust test= 1.02D+00 RLast= 1.72D-02 DXMaxT set to 1.19D-01 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00232 0.00850 0.00981 0.01075 0.01084 Eigenvalues --- 0.01224 0.01451 0.01491 0.01599 0.01640 Eigenvalues --- 0.01708 0.01733 0.01761 0.01944 0.01986 Eigenvalues --- 0.02020 0.02021 0.02065 0.02085 0.02093 Eigenvalues --- 0.02103 0.02129 0.02130 0.02155 0.02162 Eigenvalues --- 0.02166 0.02185 0.02233 0.02244 0.02257 Eigenvalues --- 0.02303 0.02408 0.02437 0.02450 0.03055 Eigenvalues --- 0.03339 0.04362 0.05445 0.06861 0.07262 Eigenvalues --- 0.07668 0.08134 0.09460 0.12077 0.13046 Eigenvalues --- 0.15764 0.15983 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16006 0.16019 0.16054 Eigenvalues --- 0.16162 0.17351 0.19912 0.21998 0.22087 Eigenvalues --- 0.22855 0.22969 0.23475 0.23537 0.23610 Eigenvalues --- 0.23681 0.23989 0.24524 0.24888 0.24975 Eigenvalues --- 0.24999 0.24999 0.25075 0.25273 0.25773 Eigenvalues --- 0.25836 0.26615 0.27402 0.31563 0.32738 Eigenvalues --- 0.33431 0.34367 0.34856 0.34998 0.35028 Eigenvalues --- 0.35278 0.35361 0.35389 0.35407 0.35544 Eigenvalues --- 0.35620 0.35863 0.35877 0.35967 0.36999 Eigenvalues --- 0.38504 0.40549 0.40663 0.41140 0.41881 Eigenvalues --- 0.42793 0.43425 0.43841 0.44787 0.44871 Eigenvalues --- 0.45640 0.45842 0.46099 0.46165 0.47586 Eigenvalues --- 0.48165 0.48960 0.50403 0.50528 0.51474 Eigenvalues --- 0.52367 0.52858 0.53170 0.54518 0.54914 Eigenvalues --- 0.58569 0.62597 1.25578 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-1.39335386D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95601 0.06572 -0.01102 -0.04811 0.03739 Iteration 1 RMS(Cart)= 0.00091777 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38392 0.00003 -0.00003 0.00029 0.00026 3.38418 R2 3.21233 -0.00001 -0.00005 0.00019 0.00015 3.21248 R3 2.55998 -0.00003 0.00002 -0.00019 -0.00017 2.55981 R4 2.60759 -0.00006 0.00004 -0.00034 -0.00030 2.60729 R5 1.83151 -0.00012 -0.00002 -0.00018 -0.00020 1.83132 R6 2.68290 0.00017 -0.00002 0.00061 0.00059 2.68350 R7 2.57947 0.00004 0.00000 0.00010 0.00010 2.57957 R8 2.50125 -0.00007 0.00003 -0.00023 -0.00019 2.50105 R9 2.57718 -0.00003 0.00002 -0.00007 -0.00005 2.57713 R10 2.50194 -0.00003 0.00000 -0.00007 -0.00007 2.50187 R11 2.55637 0.00002 -0.00002 0.00013 0.00011 2.55647 R12 2.73856 -0.00001 0.00001 -0.00012 -0.00011 2.73845 R13 2.54151 -0.00004 -0.00000 -0.00015 -0.00015 2.54136 R14 2.54312 0.00005 -0.00002 0.00019 0.00017 2.54329 R15 2.19907 0.00004 0.00000 0.00003 0.00003 2.19910 R16 2.04353 -0.00003 0.00000 -0.00009 -0.00008 2.04345 R17 2.04045 -0.00003 -0.00000 -0.00008 -0.00008 2.04037 R18 2.94591 -0.00003 0.00002 -0.00017 -0.00015 2.94576 R19 2.05464 -0.00001 -0.00002 -0.00000 -0.00003 2.05462 R20 2.06458 -0.00004 -0.00002 -0.00010 -0.00012 2.06446 R21 2.97458 -0.00000 0.00007 -0.00003 0.00003 2.97461 R22 2.80512 -0.00002 -0.00001 0.00000 -0.00001 2.80511 R23 2.64853 -0.00003 -0.00001 -0.00007 -0.00008 2.64845 R24 2.64274 0.00007 0.00007 0.00017 0.00024 2.64298 R25 2.62730 0.00000 -0.00001 0.00002 0.00002 2.62731 R26 2.04572 -0.00002 0.00000 -0.00004 -0.00004 2.04568 R27 2.64472 0.00009 0.00000 0.00031 0.00032 2.64504 R28 2.61377 -0.00002 0.00001 -0.00023 -0.00022 2.61355 R29 2.05759 -0.00001 -0.00000 -0.00005 -0.00005 2.05754 R30 2.58679 -0.00007 0.00000 -0.00025 -0.00025 2.58654 R31 2.61679 -0.00003 -0.00005 0.00005 -0.00000 2.61679 R32 2.04841 -0.00001 -0.00002 -0.00001 -0.00002 2.04838 R33 2.65323 -0.00003 0.00003 -0.00023 -0.00020 2.65303 R34 2.04215 -0.00002 -0.00001 -0.00006 -0.00007 2.04209 R35 2.78919 0.00003 -0.00000 0.00013 0.00012 2.78931 R36 2.65559 0.00002 0.00000 0.00006 0.00006 2.65565 R37 2.65665 0.00003 0.00001 0.00010 0.00011 2.65676 R38 2.62436 -0.00002 -0.00001 -0.00006 -0.00007 2.62429 R39 2.04882 -0.00004 -0.00001 -0.00009 -0.00010 2.04873 R40 2.65518 0.00002 0.00001 0.00006 0.00007 2.65525 R41 2.04866 -0.00002 -0.00001 -0.00005 -0.00006 2.04861 R42 2.65617 0.00002 0.00000 0.00005 0.00006 2.65623 R43 2.70796 -0.00005 -0.00001 -0.00013 -0.00014 2.70782 R44 2.62316 -0.00004 -0.00002 -0.00010 -0.00011 2.62304 R45 2.04895 -0.00002 -0.00000 -0.00004 -0.00004 2.04890 R46 2.04712 -0.00002 -0.00001 -0.00006 -0.00006 2.04706 A1 1.55040 -0.00000 -0.00004 -0.00004 -0.00007 1.55033 A2 1.90567 0.00004 0.00005 0.00015 0.00020 1.90587 A3 1.78917 -0.00006 0.00006 -0.00032 -0.00026 1.78890 A4 1.78514 -0.00007 0.00007 -0.00040 -0.00032 1.78482 A5 1.91120 0.00004 -0.00003 0.00016 0.00014 1.91133 A6 2.11165 -0.00004 0.00004 -0.00025 -0.00021 2.11144 A7 2.26004 0.00000 -0.00001 0.00009 0.00008 2.26012 A8 1.96473 -0.00000 -0.00006 0.00007 0.00001 1.96474 A9 2.01148 0.00008 -0.00009 0.00046 0.00037 2.01185 A10 2.15021 -0.00004 0.00004 -0.00021 -0.00017 2.15004 A11 2.12148 -0.00004 0.00004 -0.00025 -0.00021 2.12126 A12 1.92779 0.00002 -0.00002 0.00009 0.00008 1.92786 A13 2.21377 0.00000 0.00003 0.00003 0.00005 2.21382 A14 2.14163 -0.00002 -0.00001 -0.00012 -0.00013 2.14150 A15 1.96934 -0.00001 -0.00004 0.00001 -0.00002 1.96931 A16 1.87568 0.00000 0.00006 0.00005 0.00011 1.87579 A17 1.90526 0.00001 -0.00005 0.00013 0.00008 1.90534 A18 1.91671 0.00001 0.00005 0.00008 0.00013 1.91684 A19 1.88250 -0.00000 -0.00002 -0.00008 -0.00010 1.88241 A20 1.91415 -0.00001 -0.00000 -0.00020 -0.00020 1.91394 A21 1.83153 0.00001 -0.00007 0.00006 -0.00001 1.83151 A22 1.94967 0.00003 -0.00001 0.00028 0.00027 1.94994 A23 1.95530 -0.00002 -0.00021 0.00006 -0.00015 1.95515 A24 1.93409 -0.00001 0.00012 -0.00007 0.00005 1.93415 A25 1.93169 -0.00000 0.00006 -0.00010 -0.00004 1.93165 A26 1.86313 -0.00000 0.00011 -0.00023 -0.00012 1.86301 A27 2.09734 0.00006 -0.00012 0.00034 0.00022 2.09757 A28 2.12415 -0.00004 0.00016 -0.00036 -0.00020 2.12395 A29 2.06050 -0.00002 -0.00005 0.00002 -0.00003 2.06047 A30 2.07782 0.00003 0.00000 0.00021 0.00022 2.07804 A31 2.13346 -0.00001 -0.00001 -0.00007 -0.00008 2.13338 A32 2.07046 -0.00002 0.00001 -0.00013 -0.00013 2.07033 A33 2.06439 -0.00002 -0.00002 -0.00003 -0.00005 2.06434 A34 2.08786 0.00005 0.00000 0.00021 0.00021 2.08807 A35 2.12964 -0.00003 0.00002 -0.00020 -0.00018 2.12946 A36 2.06125 -0.00001 0.00003 -0.00029 -0.00026 2.06100 A37 2.07164 -0.00000 -0.00001 0.00011 0.00010 2.07174 A38 2.14878 0.00001 -0.00002 0.00017 0.00015 2.14893 A39 2.10024 0.00003 -0.00008 0.00063 0.00055 2.10079 A40 2.05454 -0.00002 0.00006 0.00006 0.00012 2.05466 A41 2.09431 0.00002 -0.00014 0.00035 0.00021 2.09452 A42 2.13354 0.00000 0.00007 -0.00042 -0.00035 2.13320 A43 2.23841 0.00001 -0.00018 0.00038 0.00019 2.23860 A44 2.03644 -0.00001 0.00011 -0.00019 -0.00008 2.03635 A45 2.00834 -0.00000 0.00007 -0.00018 -0.00011 2.00823 A46 1.96063 0.00000 0.00007 -0.00007 0.00000 1.96063 A47 2.19302 0.00001 -0.00011 0.00017 0.00006 2.19309 A48 2.12855 -0.00001 0.00003 -0.00012 -0.00009 2.12846 A49 1.95113 0.00001 0.00002 0.00002 0.00004 1.95117 A50 2.09921 -0.00001 -0.00002 -0.00003 -0.00005 2.09916 A51 2.23282 0.00000 0.00000 0.00002 0.00002 2.23284 A52 1.99783 -0.00001 0.00001 0.00002 0.00003 1.99786 A53 2.09653 0.00001 0.00001 -0.00001 -0.00000 2.09652 A54 2.18879 -0.00001 -0.00002 -0.00001 -0.00003 2.18876 A55 2.12297 -0.00001 -0.00003 -0.00003 -0.00006 2.12292 A56 2.08392 0.00001 0.00001 0.00003 0.00004 2.08396 A57 2.07629 0.00001 0.00002 -0.00000 0.00002 2.07631 A58 2.10742 -0.00000 -0.00001 0.00001 -0.00000 2.10742 A59 2.10664 0.00001 0.00001 0.00005 0.00007 2.10670 A60 2.06912 -0.00001 -0.00000 -0.00006 -0.00006 2.06905 A61 2.09136 -0.00002 -0.00001 -0.00006 -0.00007 2.09129 A62 2.09901 -0.00000 -0.00001 -0.00002 -0.00004 2.09897 A63 2.09281 0.00002 0.00002 0.00008 0.00011 2.09292 A64 2.09245 0.00003 0.00002 0.00008 0.00011 2.09256 A65 2.09433 -0.00002 -0.00001 -0.00006 -0.00007 2.09426 A66 2.09640 -0.00001 -0.00001 -0.00002 -0.00004 2.09637 A67 2.09142 -0.00002 -0.00002 -0.00005 -0.00007 2.09135 A68 2.09226 0.00002 0.00002 0.00008 0.00010 2.09237 A69 2.09950 -0.00000 -0.00000 -0.00002 -0.00003 2.09947 A70 2.10743 0.00000 -0.00000 0.00002 0.00002 2.10745 A71 2.07871 0.00001 0.00002 0.00003 0.00005 2.07876 A72 2.09704 -0.00001 -0.00002 -0.00005 -0.00006 2.09698 A73 3.14097 0.00001 0.00005 0.00024 0.00029 3.14126 A74 3.14183 -0.00003 -0.00008 -0.00123 -0.00131 3.14052 D1 -0.00677 0.00003 0.00067 0.00083 0.00149 -0.00528 D2 3.08766 0.00002 0.00046 0.00046 0.00091 3.08857 D3 0.00102 -0.00004 -0.00069 -0.00094 -0.00162 -0.00060 D4 3.13516 -0.00001 -0.00021 -0.00025 -0.00046 3.13470 D5 -2.91596 0.00002 -0.00023 0.00224 0.00202 -2.91395 D6 -0.81917 0.00003 -0.00013 0.00235 0.00222 -0.81695 D7 1.27027 0.00003 -0.00014 0.00230 0.00216 1.27243 D8 0.00188 0.00004 0.00025 0.00107 0.00132 0.00320 D9 3.13690 -0.00000 -0.00005 0.00002 -0.00004 3.13687 D10 -0.00402 -0.00002 -0.00008 -0.00053 -0.00061 -0.00462 D11 3.13630 -0.00001 -0.00007 -0.00013 -0.00020 3.13610 D12 -0.00344 0.00003 0.00024 0.00072 0.00096 -0.00248 D13 -3.12106 0.00002 0.00016 0.00065 0.00081 -3.12025 D14 0.00096 -0.00004 -0.00031 -0.00112 -0.00143 -0.00048 D15 -3.13418 -0.00000 -0.00001 -0.00009 -0.00010 -3.13428 D16 0.00494 -0.00000 -0.00010 -0.00011 -0.00022 0.00473 D17 -3.13544 -0.00002 -0.00011 -0.00049 -0.00060 -3.13604 D18 3.11991 0.00000 -0.00001 -0.00004 -0.00006 3.11985 D19 -0.02047 -0.00001 -0.00002 -0.00042 -0.00044 -0.02092 D20 1.79481 0.00001 0.00014 -0.00014 -0.00000 1.79481 D21 -0.32072 -0.00001 0.00006 -0.00028 -0.00022 -0.32094 D22 -2.39558 0.00000 0.00006 -0.00014 -0.00008 -2.39566 D23 -1.31751 -0.00000 0.00004 -0.00023 -0.00018 -1.31769 D24 2.85015 -0.00001 -0.00004 -0.00037 -0.00040 2.84975 D25 0.77529 -0.00000 -0.00004 -0.00023 -0.00027 0.77503 D26 0.01088 -0.00002 -0.00046 -0.00048 -0.00093 0.00995 D27 -3.08554 -0.00001 -0.00025 -0.00013 -0.00038 -3.08593 D28 -0.01032 -0.00001 -0.00007 -0.00025 -0.00033 -0.01065 D29 3.14006 0.00000 0.00015 0.00003 0.00018 3.14024 D30 1.12636 0.00002 -0.00015 0.00052 0.00036 1.12672 D31 -0.98076 -0.00002 -0.00016 0.00018 0.00002 -0.98074 D32 -3.04427 -0.00001 -0.00041 0.00057 0.00016 -3.04411 D33 -3.06477 0.00003 -0.00006 0.00064 0.00058 -3.06419 D34 1.11130 -0.00001 -0.00007 0.00031 0.00023 1.11153 D35 -0.95221 -0.00000 -0.00033 0.00070 0.00037 -0.95184 D36 -0.97950 0.00002 -0.00005 0.00040 0.00035 -0.97915 D37 -3.08661 -0.00002 -0.00006 0.00007 0.00000 -3.08661 D38 1.13306 -0.00001 -0.00031 0.00046 0.00014 1.13320 D39 -0.04243 -0.00001 -0.00062 0.00017 -0.00044 -0.04287 D40 -3.13046 -0.00000 -0.00063 0.00032 -0.00031 -3.13076 D41 1.99310 0.00001 -0.00064 0.00038 -0.00026 1.99284 D42 -1.09492 0.00002 -0.00064 0.00052 -0.00012 -1.09504 D43 -2.18536 0.00000 -0.00042 0.00007 -0.00035 -2.18571 D44 1.00980 0.00001 -0.00043 0.00022 -0.00022 1.00959 D45 0.12450 -0.00001 -0.00030 0.00072 0.00042 0.12492 D46 -3.01419 -0.00001 -0.00037 0.00073 0.00036 -3.01383 D47 -1.91302 0.00000 -0.00012 0.00068 0.00056 -1.91246 D48 1.23147 0.00000 -0.00019 0.00068 0.00050 1.23197 D49 2.26390 0.00002 -0.00037 0.00096 0.00059 2.26450 D50 -0.87479 0.00002 -0.00044 0.00097 0.00053 -0.87426 D51 -3.10944 -0.00000 -0.00004 -0.00019 -0.00023 -3.10967 D52 -0.02626 0.00000 0.00003 -0.00007 -0.00003 -0.02630 D53 -0.01949 -0.00001 -0.00003 -0.00034 -0.00037 -0.01986 D54 3.06369 0.00000 0.00005 -0.00022 -0.00017 3.06352 D55 0.05277 0.00002 0.00014 0.00074 0.00088 0.05365 D56 -3.13170 0.00001 -0.00006 0.00052 0.00045 -3.13124 D57 -3.03635 0.00002 0.00013 0.00088 0.00101 -3.03534 D58 0.06237 0.00001 -0.00007 0.00065 0.00058 0.06296 D59 -3.13816 0.00000 -0.00007 0.00027 0.00020 -3.13796 D60 -0.05136 -0.00000 0.00008 -0.00028 -0.00019 -0.05156 D61 0.05972 -0.00000 -0.00014 0.00015 0.00001 0.05973 D62 -3.13667 -0.00001 0.00001 -0.00040 -0.00039 -3.13705 D63 -3.11706 0.00000 0.00012 0.00002 0.00014 -3.11692 D64 0.08169 0.00000 0.00001 0.00022 0.00023 0.08192 D65 0.08005 0.00001 -0.00004 0.00058 0.00054 0.08059 D66 -3.00439 0.00001 -0.00015 0.00078 0.00063 -3.00376 D67 -0.03702 -0.00001 -0.00006 -0.00028 -0.00034 -0.03736 D68 3.04471 -0.00001 0.00006 -0.00049 -0.00043 3.04428 D69 3.06400 -0.00002 -0.00009 -0.00057 -0.00066 3.06334 D70 -0.03377 -0.00000 0.00011 -0.00034 -0.00022 -0.03400 D71 0.06626 0.00002 0.00001 0.00072 0.00073 0.06700 D72 -3.12675 0.00000 -0.00021 0.00032 0.00011 -3.12664 D73 -3.07819 0.00002 0.00008 0.00071 0.00080 -3.07740 D74 0.01198 0.00000 -0.00014 0.00031 0.00017 0.01215 D75 0.00497 0.00003 0.00060 0.00090 0.00150 0.00647 D76 3.13724 0.00002 0.00036 0.00060 0.00096 3.13819 D77 -3.12845 0.00000 0.00007 0.00015 0.00022 -3.12823 D78 0.00381 -0.00001 -0.00016 -0.00015 -0.00031 0.00349 D79 -3.08384 -0.00001 -0.00017 -0.00067 -0.00084 -3.08467 D80 0.05766 -0.00001 -0.00015 -0.00065 -0.00080 0.05685 D81 0.06758 -0.00000 0.00008 -0.00035 -0.00027 0.06731 D82 -3.07412 0.00000 0.00010 -0.00033 -0.00023 -3.07435 D83 -3.13927 0.00000 0.00000 0.00002 0.00002 -3.13925 D84 0.00735 -0.00000 -0.00000 -0.00004 -0.00004 0.00731 D85 0.00242 -0.00000 -0.00002 0.00000 -0.00002 0.00240 D86 -3.13414 -0.00000 -0.00002 -0.00005 -0.00008 -3.13422 D87 3.13949 -0.00000 -0.00001 -0.00002 -0.00003 3.13947 D88 -0.00107 -0.00000 -0.00001 0.00000 -0.00001 -0.00108 D89 -0.00220 0.00000 0.00002 -0.00001 0.00001 -0.00219 D90 3.14042 0.00000 0.00001 0.00001 0.00002 3.14044 D91 -0.00089 0.00000 0.00001 -0.00001 -0.00000 -0.00089 D92 -3.14075 -0.00000 0.00000 -0.00002 -0.00001 -3.14076 D93 3.13578 0.00000 0.00001 0.00005 0.00006 3.13584 D94 -0.00408 0.00000 0.00001 0.00004 0.00005 -0.00403 D95 -0.00089 0.00000 0.00001 0.00002 0.00003 -0.00087 D96 3.14136 0.00000 0.00000 0.00004 0.00004 3.14140 D97 3.13897 0.00000 0.00001 0.00002 0.00004 3.13900 D98 -0.00196 0.00000 0.00001 0.00004 0.00005 -0.00191 D99 0.00111 -0.00000 -0.00001 -0.00002 -0.00003 0.00108 D100 -3.14107 0.00000 -0.00001 0.00001 0.00000 -3.14106 D101 -3.14114 -0.00000 -0.00001 -0.00004 -0.00004 -3.14119 D102 -0.00014 -0.00000 0.00000 -0.00001 -0.00001 -0.00015 D103 0.00045 0.00000 -0.00000 0.00001 0.00001 0.00046 D104 3.14101 0.00000 0.00001 -0.00001 -0.00000 3.14100 D105 -3.14055 -0.00000 -0.00001 -0.00001 -0.00002 -3.14057 D106 0.00000 -0.00000 -0.00000 -0.00003 -0.00003 -0.00003 Item Value Threshold Converged? Maximum Force 0.000174 0.000002 NO RMS Force 0.000027 0.000001 NO Maximum Displacement 0.004807 0.000006 NO RMS Displacement 0.000918 0.000004 NO Predicted change in Energy=-6.954514D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177184 5.327835 7.730831 2 9 0 -0.349330 7.446698 1.379536 3 9 0 2.912857 10.178777 4.809046 4 8 0 2.680014 5.921928 5.014142 5 1 0 1.730304 5.732249 4.979368 6 7 0 5.245211 6.054628 1.649424 7 7 0 4.964249 8.133230 2.520986 8 7 0 4.759669 7.180005 3.474583 9 7 0 1.860696 7.714040 8.756508 10 7 0 -0.062920 9.164893 15.993405 11 6 0 5.250280 7.405416 1.452682 12 6 0 4.929163 5.953014 2.930611 13 6 0 4.387924 7.545382 4.826717 14 6 0 2.872471 7.325038 5.117911 15 6 0 1.983928 8.112967 4.084742 16 6 0 1.175696 7.416999 3.175575 17 6 0 0.429634 8.135208 2.247924 18 6 0 0.413419 9.534725 2.232564 19 6 0 1.243339 10.205217 3.112594 20 6 0 2.019884 9.508453 3.998562 21 6 0 2.517757 7.837362 6.465184 22 6 0 2.178223 7.113567 7.595829 23 6 0 1.751635 5.486815 9.368982 24 6 0 1.629347 6.833221 9.747443 25 6 0 1.268460 7.313141 11.095823 26 6 0 1.086190 6.425390 12.169869 27 6 0 0.744026 6.896916 13.430470 28 6 0 0.578212 8.276492 13.639223 29 6 0 0.760210 9.173337 12.572313 30 6 0 1.101890 8.691640 11.316160 31 6 0 0.224950 8.766990 14.938400 32 1 0 5.477223 7.863986 0.500043 33 1 0 4.812407 5.042067 3.498356 34 1 0 1.151566 6.335507 3.134843 35 1 0 -0.286776 10.042320 1.571079 36 1 0 2.518752 8.913848 6.592233 37 1 0 1.603715 4.608651 9.981108 38 1 0 1.214192 5.357534 12.033282 39 1 0 0.606099 6.205124 14.253650 40 1 0 0.632698 10.237881 12.733711 41 1 0 1.242891 9.378077 10.490106 42 1 0 4.640938 8.593992 4.962829 43 1 0 4.956722 6.935438 5.532348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.156242 0.000000 3 F 5.710489 5.465132 0.000000 4 O 2.825983 4.971138 4.268144 0.000000 5 H 2.816701 4.496999 4.604243 0.969090 0.000000 6 N 6.850148 5.771446 5.694883 4.233104 4.852527 7 N 6.540677 5.477988 3.691570 4.040224 4.718766 8 N 5.311818 5.528310 3.766184 2.877145 3.679324 9 N 2.616515 7.705544 4.771208 4.229450 4.267468 10 N 9.381429 14.717316 11.617792 11.772201 11.675089 11 C 7.292147 5.600240 4.941686 4.635838 5.256161 12 C 5.568334 5.700826 5.044907 3.066063 3.805107 13 C 4.270687 5.859553 3.018427 2.363829 3.220822 14 C 3.361487 4.936624 2.870689 1.420045 1.964871 15 C 4.592197 3.634026 2.378046 2.479712 2.555875 16 C 5.110571 2.356341 3.648750 2.806874 2.529751 17 C 6.402933 1.354595 4.111195 4.196997 3.863514 18 C 7.144209 2.381029 3.646952 5.091849 4.872159 19 C 6.781522 3.626225 2.380324 4.901682 4.871286 20 C 5.606437 4.089413 1.379718 3.785543 3.912231 21 C 2.831179 5.851207 2.895017 2.408472 2.694296 22 C 1.790829 6.718765 4.207298 2.887370 2.992414 23 C 1.699972 8.490373 6.644995 4.473907 4.396522 24 C 2.575468 8.620521 6.101468 4.933406 4.894576 25 C 4.011283 9.850955 7.102076 6.396468 6.334315 26 C 4.701059 10.933210 8.462053 7.348345 7.252492 27 C 6.082914 12.112914 9.476465 8.690985 8.587800 28 C 6.794143 12.322695 9.329592 9.184419 9.099098 29 C 6.343158 11.379394 8.118688 8.448861 8.392555 30 C 5.032497 10.118914 6.916192 7.062380 7.021954 31 C 8.221195 13.635093 10.574582 10.611909 10.519414 32 H 8.343058 5.907313 5.522838 5.654472 6.216756 33 H 4.993987 6.075786 5.631340 2.760228 3.488424 34 H 4.815641 2.562916 4.547068 2.457430 2.025124 35 H 8.138797 2.603431 4.554196 6.134668 5.853354 36 H 3.777904 6.127857 2.221514 3.386438 3.653157 37 H 2.431016 9.265848 7.713001 5.249177 5.127953 38 H 4.409005 10.968661 8.849827 7.192740 7.082690 39 H 6.766470 12.969085 10.502932 9.473638 9.354130 40 H 7.177939 11.733387 8.246389 9.078034 9.035226 41 H 4.989085 9.448168 5.975312 6.632984 6.625547 42 H 4.939605 6.249724 2.349778 3.314783 4.081867 43 H 3.891471 6.757324 3.901256 2.545416 3.487582 6 7 8 9 10 6 N 0.000000 7 N 2.271375 0.000000 8 N 2.198506 1.363759 0.000000 9 N 8.044826 6.977786 6.048799 0.000000 10 N 15.607684 14.416755 13.561639 7.627447 0.000000 11 C 1.365049 1.323934 2.092747 8.057940 15.580708 12 C 1.323500 2.218640 1.352827 6.815994 14.348298 13 C 3.612821 2.448287 1.449124 4.675317 12.129623 14 C 4.390243 3.431140 2.506606 3.796630 11.413937 15 C 4.561085 3.365718 2.991229 4.690387 12.128989 16 C 4.554794 3.910832 3.604225 5.630654 12.995617 17 C 5.279848 4.542830 4.600686 6.677349 13.792792 18 C 5.983087 4.770474 5.096783 6.926135 13.774049 19 C 5.948380 4.299802 4.652690 6.200070 12.988606 20 C 5.277318 3.569840 3.633545 5.087564 12.179177 21 C 5.814524 4.650759 3.794994 2.386861 9.960383 22 C 6.774031 5.878408 4.863430 1.344829 8.930282 23 C 8.492294 8.013704 6.830747 2.312476 7.791267 24 C 8.902729 8.064321 7.019113 1.345852 6.878409 25 C 10.326319 9.373326 8.383888 2.446193 5.402579 26 C 11.318775 10.538358 9.469524 3.729814 4.841979 27 C 12.639745 11.762465 10.738958 4.874481 3.516180 28 C 13.056524 11.952951 11.045668 5.079569 2.596629 29 C 12.212742 10.944630 10.135962 4.230955 3.518734 30 C 10.842819 9.622096 8.783776 2.843116 4.843281 31 C 14.462254 13.306193 12.429855 6.480753 1.163715 32 H 2.156080 2.102343 3.135379 9.015041 16.505447 33 H 2.152010 3.245550 2.138720 6.595468 14.031848 34 H 4.363862 4.259716 3.721156 5.831495 13.222065 35 H 6.819875 5.667469 6.105962 7.852574 14.450725 36 H 6.327723 4.812990 4.212798 2.560598 9.752439 37 H 9.206970 8.908943 7.675075 3.348003 7.725590 38 H 11.160626 10.594866 9.441565 4.087583 5.639997 39 H 13.431698 12.663588 11.592705 5.836900 3.497795 40 H 12.713626 11.291219 10.588388 4.867843 3.501541 41 H 10.257755 8.882850 8.149651 2.481142 5.660114 42 H 4.218076 2.505879 2.056292 4.784983 12.005241 43 H 3.992011 3.240843 2.081596 4.537268 11.815286 11 12 13 14 15 11 C 0.000000 12 C 2.096869 0.000000 13 C 3.485306 2.534520 0.000000 14 C 4.369706 3.301017 1.558827 0.000000 15 C 4.254106 3.830382 2.579123 1.574096 0.000000 16 C 4.423882 4.036307 3.614022 2.580731 1.401497 17 C 4.940003 5.047157 4.760895 3.854952 2.406289 18 C 5.342040 5.805847 5.146241 4.388038 2.813975 19 C 5.162341 5.630244 4.461093 3.869212 2.423026 20 C 4.619494 4.716521 3.185451 2.597527 1.398607 21 C 5.725245 4.675345 2.503467 1.484400 2.455083 22 C 6.874661 5.538846 3.568925 2.582011 3.655719 23 C 8.865063 7.194905 5.640912 4.765181 5.905406 24 C 9.068716 7.624484 5.685989 4.818694 5.816327 25 C 10.433292 9.051043 7.006189 6.189381 7.092734 26 C 11.539418 10.017758 8.128820 7.330094 8.308016 27 C 12.807509 11.342546 9.366059 8.591403 9.505723 28 C 13.080472 11.789983 9.628535 8.875903 9.658721 29 C 12.121569 10.986950 8.706595 7.965297 8.640644 30 C 10.777370 9.615900 7.363749 6.589450 7.307959 31 C 14.455878 13.199814 11.003127 10.272809 11.014701 32 H 1.081347 3.140039 4.473051 5.329155 5.011503 33 H 3.156252 1.079718 2.865539 3.405622 4.215989 34 H 4.557831 3.802400 3.847108 2.805930 2.180481 35 H 6.134025 6.765853 6.219862 5.472155 3.898333 36 H 6.012620 5.290000 2.912654 2.196147 2.686068 37 H 9.687795 7.910463 6.553164 5.713072 6.869638 38 H 11.507950 9.849580 8.172750 7.378572 8.447733 39 H 13.670182 12.122857 10.245270 9.479049 10.437670 40 H 12.514253 11.529114 9.158156 8.455865 9.008094 41 H 10.080952 9.081059 6.732309 5.977540 6.571022 42 H 3.755681 3.344810 1.087256 2.182148 2.839389 43 H 4.117126 2.781179 1.092465 2.160474 3.509935 16 17 18 19 20 16 C 0.000000 17 C 1.390313 0.000000 18 C 2.440307 1.399694 0.000000 19 C 2.789750 2.386359 1.383033 0.000000 20 C 2.400862 2.734855 2.387502 1.368738 0.000000 21 C 3.577619 4.715321 5.022385 4.297760 3.020703 22 C 4.542662 5.718515 6.143383 5.525551 4.324451 23 C 6.512726 7.711754 8.312933 7.852648 6.714680 24 C 6.613323 7.705665 8.077748 7.452556 6.352874 25 C 7.921472 8.925512 9.177358 8.490977 7.466937 26 C 9.049233 10.089576 10.434108 9.815601 8.783354 27 C 10.277144 11.255290 11.509146 10.846785 9.869590 28 C 10.515875 11.393144 11.477028 10.722514 9.825400 29 C 9.568491 10.381715 10.351873 9.528089 8.672270 30 C 8.240102 9.110129 9.148579 8.343227 7.420050 31 C 11.878149 12.707841 12.730405 11.956392 11.110877 32 H 5.085411 5.348533 5.606701 5.498413 5.186241 33 H 4.355474 5.508158 6.413836 6.288495 5.291218 34 H 1.082528 2.132308 3.404991 3.870863 3.401113 35 H 3.406690 2.146727 1.088801 2.178085 3.390924 36 H 3.964582 4.883003 4.881048 3.924564 2.707315 37 H 7.374638 8.580047 9.258668 8.867238 7.744166 38 H 9.094056 10.202169 10.683831 10.152811 9.079427 39 H 11.158710 12.161161 12.475170 11.854533 10.866351 40 H 9.980490 10.696458 10.526947 9.640532 8.874637 41 H 7.573157 8.374944 8.300576 7.423736 6.539179 42 H 4.072775 5.031529 5.119692 4.190835 2.938703 43 H 4.481344 5.720265 6.187606 5.507802 4.194988 21 22 23 24 25 21 C 0.000000 22 C 1.384746 0.000000 23 C 3.813667 2.443843 0.000000 24 C 3.545532 2.238147 1.403921 0.000000 25 C 4.824767 3.621803 2.559473 1.476039 0.000000 26 C 6.048676 4.752680 3.027987 2.515848 1.405310 27 C 7.248846 6.012228 4.415806 3.788474 2.428754 28 C 7.444562 6.358855 5.233944 4.281806 2.805952 29 C 6.493907 5.569452 4.983442 3.769805 2.428718 30 C 5.125080 4.182065 3.805860 2.488535 1.405899 31 C 8.827036 7.775759 6.641440 5.714703 4.238866 32 H 6.658983 7.861088 9.909038 10.068914 11.414363 33 H 4.677730 5.293328 6.635539 7.238176 8.685554 34 H 3.900412 4.643253 6.320193 6.648494 8.021635 35 H 6.056361 7.138027 9.258241 8.990149 10.029353 36 H 1.083958 2.089060 4.476980 3.882705 4.940427 37 H 4.860223 3.506312 1.080626 2.236955 2.944360 38 H 6.233181 4.868675 2.721039 2.752284 2.169371 39 H 8.184060 6.900972 5.068353 4.663415 3.411494 40 H 6.972114 6.208689 5.928410 4.637113 3.411887 41 H 4.494340 3.792056 4.081379 2.679028 2.152094 42 H 2.708774 3.897347 6.116928 5.921362 7.115322 43 H 2.762644 3.465507 5.204887 5.371117 6.685671 26 27 28 29 30 26 C 0.000000 27 C 1.388714 0.000000 28 C 2.417358 1.405099 0.000000 29 C 2.796325 2.432857 1.405615 0.000000 30 C 2.421766 2.796320 2.417273 1.388055 0.000000 31 C 3.726873 2.457737 1.432914 2.459673 3.727643 32 H 12.551317 13.803417 14.028846 13.027060 11.696877 33 H 9.539047 10.892156 11.455439 10.762173 9.391772 34 H 9.035709 10.318972 10.697577 9.862670 8.513975 35 H 11.282799 12.312646 12.227283 11.085055 9.935760 36 H 6.273330 7.347050 7.337028 6.238682 4.936837 37 H 2.891202 4.227685 5.280769 5.316221 4.324927 38 H 1.084139 2.131404 3.391729 3.880336 3.412204 39 H 2.149685 1.084078 2.160755 3.414811 3.880388 40 H 3.880549 3.414662 2.161011 1.084234 2.149524 41 H 3.400664 3.879532 3.401797 2.147203 1.083256 42 H 8.323490 9.474541 9.585737 8.561538 7.273185 43 H 7.700509 8.951459 9.310810 8.495881 7.169132 31 32 33 34 35 31 C 0.000000 32 H 15.390514 0.000000 33 H 12.876118 4.170742 0.000000 34 H 12.086963 5.290532 3.899600 0.000000 35 H 13.437767 6.254273 7.397201 4.272546 0.000000 36 H 8.656881 6.853433 5.461100 4.524443 5.861435 37 H 6.615703 10.746714 7.246352 7.075154 10.189568 38 H 4.587232 12.548758 9.267774 8.952238 11.561047 39 H 2.679051 14.684732 11.606984 11.132942 13.280395 40 H 2.681498 13.370394 11.391147 10.374778 11.202144 41 H 4.604014 10.955519 8.968110 7.960243 9.073596 42 H 10.910678 4.598776 3.845810 4.540706 6.154997 43 H 10.687285 5.143658 2.782590 4.537308 7.269019 36 37 38 39 40 36 H 0.000000 37 H 5.554861 0.000000 38 H 6.629801 2.219003 0.000000 39 H 8.348217 4.668895 2.453206 0.000000 40 H 6.559574 6.340973 4.964526 4.309762 0.000000 41 H 4.127559 4.810063 4.306621 4.963607 2.478984 42 H 2.694614 7.091600 8.497562 10.407015 8.896908 43 H 3.313784 6.037223 7.665406 9.773555 9.025682 41 42 43 41 H 0.000000 42 H 6.535465 0.000000 43 H 6.658708 1.781818 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): 0.3099418 0.0577893 0.0546162 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 2787.3315983554 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-56841.chk" B after Tr= 0.001749 -0.000815 0.000512 Rot= 1.000000 0.000015 0.000005 -0.000047 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3020 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2659 2482. Error on total polarization charges = 0.00847 SCF Done: E(RB3LYP) = -1754.74507984 A.U. after 9 cycles NFock= 9 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 -0.000088975 0.000021823 -0.000018994 2 9 -0.000001738 -0.000009114 -0.000014255 3 9 0.000010822 0.000002811 0.000009705 4 8 -0.000001267 -0.000001280 0.000053009 5 1 0.000021554 0.000013906 0.000003250 6 7 -0.000078493 0.000033620 -0.000035187 7 7 -0.000092269 -0.000076150 -0.000053207 8 7 0.000036932 -0.000018867 0.000052471 9 7 -0.000014953 -0.000004212 0.000009767 10 7 0.000031038 -0.000001195 0.000017723 11 6 0.000137411 0.000061068 -0.000060738 12 6 0.000000022 0.000012084 0.000063788 13 6 -0.000014876 -0.000025925 0.000018735 14 6 -0.000034798 0.000052765 -0.000053107 15 6 0.000037449 -0.000055138 0.000057237 16 6 0.000011718 0.000029371 0.000006512 17 6 -0.000014863 0.000020696 -0.000001604 18 6 0.000007289 -0.000041565 0.000001403 19 6 0.000006003 0.000061838 0.000024003 20 6 -0.000022842 -0.000025309 -0.000051342 21 6 0.000005351 -0.000038786 0.000007533 22 6 0.000048442 -0.000018495 -0.000001956 23 6 0.000087449 -0.000005045 -0.000031411 24 6 -0.000052907 0.000026053 0.000014533 25 6 -0.000004260 0.000009253 -0.000001480 26 6 0.000003804 -0.000005277 -0.000028991 27 6 -0.000002844 0.000018662 0.000022658 28 6 0.000029136 -0.000018429 0.000005129 29 6 0.000000183 0.000011341 0.000017301 30 6 0.000009677 -0.000030612 -0.000015839 31 6 -0.000059758 0.000006992 -0.000019842 32 1 0.000001128 0.000001004 -0.000013605 33 1 -0.000001359 0.000003731 0.000013941 34 1 -0.000010639 -0.000005157 0.000002625 35 1 -0.000007831 -0.000004348 -0.000001614 36 1 -0.000000541 0.000002440 0.000000442 37 1 0.000006610 -0.000006313 -0.000000975 38 1 -0.000001428 0.000000806 0.000000059 39 1 0.000001643 0.000002504 -0.000000877 40 1 0.000002299 -0.000004890 0.000001591 41 1 -0.000000020 0.000002078 -0.000003563 42 1 0.000008096 -0.000000848 -0.000002822 43 1 0.000002604 0.000002108 0.000007995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137411 RMS 0.000031606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086929 RMS 0.000020785 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= -2.21D-07 DEPred=-6.95D-07 R= 3.17D-01 Trust test= 3.17D-01 RLast= 6.73D-03 DXMaxT set to 1.19D-01 ITU= 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00233 0.00793 0.00944 0.01074 0.01083 Eigenvalues --- 0.01227 0.01440 0.01495 0.01597 0.01668 Eigenvalues --- 0.01724 0.01733 0.01762 0.01953 0.01997 Eigenvalues --- 0.02020 0.02020 0.02031 0.02085 0.02093 Eigenvalues --- 0.02102 0.02129 0.02130 0.02153 0.02162 Eigenvalues --- 0.02166 0.02179 0.02235 0.02252 0.02299 Eigenvalues --- 0.02319 0.02411 0.02444 0.02450 0.03254 Eigenvalues --- 0.04345 0.04902 0.05443 0.06824 0.07085 Eigenvalues --- 0.07502 0.08132 0.09458 0.11951 0.13098 Eigenvalues --- 0.15794 0.15928 0.15994 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16072 Eigenvalues --- 0.16199 0.17367 0.19912 0.21729 0.22036 Eigenvalues --- 0.22764 0.22939 0.23333 0.23553 0.23569 Eigenvalues --- 0.23674 0.23966 0.24546 0.24866 0.24940 Eigenvalues --- 0.24994 0.24999 0.25065 0.25485 0.25779 Eigenvalues --- 0.25872 0.26638 0.27411 0.32350 0.33223 Eigenvalues --- 0.34120 0.34404 0.34765 0.34999 0.35113 Eigenvalues --- 0.35300 0.35379 0.35395 0.35454 0.35556 Eigenvalues --- 0.35636 0.35871 0.35911 0.36333 0.36876 Eigenvalues --- 0.38841 0.40034 0.40574 0.41161 0.41882 Eigenvalues --- 0.42820 0.43196 0.43766 0.44776 0.44940 Eigenvalues --- 0.45520 0.45812 0.46075 0.46167 0.47801 Eigenvalues --- 0.48229 0.48710 0.50384 0.50581 0.51109 Eigenvalues --- 0.52373 0.52558 0.53027 0.54488 0.54919 Eigenvalues --- 0.58824 0.63996 1.25536 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-7.60497422D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.73946 0.43397 -0.05772 -0.03733 -0.06420 RFO-DIIS coefs: -0.01417 Iteration 1 RMS(Cart)= 0.00113043 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38418 -0.00003 0.00010 -0.00014 -0.00003 3.38414 R2 3.21248 -0.00003 0.00015 -0.00021 -0.00007 3.21241 R3 2.55981 0.00001 -0.00010 0.00009 -0.00000 2.55981 R4 2.60729 0.00001 0.00007 0.00001 0.00008 2.60737 R5 1.83132 -0.00002 0.00014 -0.00019 -0.00006 1.83126 R6 2.68350 -0.00002 0.00001 0.00007 0.00009 2.68358 R7 2.57957 0.00000 -0.00004 0.00005 0.00002 2.57959 R8 2.50105 0.00008 -0.00002 0.00004 0.00002 2.50107 R9 2.57713 0.00005 0.00006 -0.00003 0.00003 2.57716 R10 2.50187 0.00000 0.00000 -0.00001 -0.00001 2.50187 R11 2.55647 -0.00004 0.00005 -0.00007 -0.00002 2.55645 R12 2.73845 0.00003 -0.00008 0.00009 0.00001 2.73846 R13 2.54136 0.00001 0.00000 0.00002 0.00002 2.54138 R14 2.54329 -0.00000 -0.00007 0.00004 -0.00003 2.54326 R15 2.19910 0.00001 -0.00002 0.00003 0.00001 2.19911 R16 2.04345 0.00001 0.00004 -0.00003 0.00000 2.04345 R17 2.04037 0.00000 0.00004 -0.00005 -0.00001 2.04036 R18 2.94576 0.00000 -0.00001 0.00000 -0.00001 2.94575 R19 2.05462 0.00000 0.00001 -0.00002 -0.00000 2.05461 R20 2.06446 0.00001 0.00006 -0.00008 -0.00001 2.06445 R21 2.97461 -0.00005 -0.00019 -0.00004 -0.00023 2.97439 R22 2.80511 -0.00003 0.00015 -0.00016 -0.00000 2.80510 R23 2.64845 -0.00001 0.00003 -0.00004 -0.00001 2.64843 R24 2.64298 0.00001 -0.00001 0.00004 0.00003 2.64302 R25 2.62731 0.00000 0.00002 -0.00001 0.00001 2.62732 R26 2.04568 0.00001 0.00004 -0.00004 0.00001 2.04569 R27 2.64504 -0.00002 -0.00003 0.00004 0.00001 2.64505 R28 2.61355 0.00003 -0.00008 0.00013 0.00005 2.61360 R29 2.05754 0.00000 0.00001 -0.00001 0.00000 2.05754 R30 2.58654 0.00001 -0.00005 0.00002 -0.00003 2.58651 R31 2.61679 -0.00003 -0.00002 -0.00006 -0.00008 2.61671 R32 2.04838 0.00000 -0.00000 0.00000 0.00000 2.04839 R33 2.65303 0.00002 -0.00002 0.00006 0.00004 2.65307 R34 2.04209 0.00000 0.00002 -0.00003 -0.00001 2.04208 R35 2.78931 -0.00001 -0.00002 0.00003 0.00001 2.78932 R36 2.65565 -0.00001 -0.00003 0.00003 -0.00000 2.65565 R37 2.65676 -0.00002 0.00001 -0.00001 -0.00000 2.65676 R38 2.62429 0.00003 -0.00002 0.00004 0.00002 2.62431 R39 2.04873 -0.00000 0.00006 -0.00008 -0.00002 2.04871 R40 2.65525 -0.00001 -0.00000 -0.00000 -0.00000 2.65525 R41 2.04861 -0.00000 0.00004 -0.00005 -0.00001 2.04860 R42 2.65623 -0.00000 -0.00002 0.00003 0.00001 2.65624 R43 2.70782 0.00001 0.00003 -0.00004 -0.00001 2.70780 R44 2.62304 0.00002 -0.00000 0.00000 0.00000 2.62304 R45 2.04890 -0.00000 0.00004 -0.00005 -0.00001 2.04889 R46 2.04706 0.00000 0.00002 -0.00003 -0.00000 2.04705 A1 1.55033 -0.00001 -0.00005 0.00002 -0.00003 1.55030 A2 1.90587 -0.00002 -0.00019 0.00016 -0.00003 1.90584 A3 1.78890 0.00004 0.00018 -0.00013 0.00005 1.78896 A4 1.78482 0.00008 0.00019 -0.00009 0.00010 1.78491 A5 1.91133 -0.00004 -0.00012 0.00006 -0.00006 1.91127 A6 2.11144 0.00004 0.00002 0.00003 0.00005 2.11149 A7 2.26012 -0.00000 0.00010 -0.00009 0.00001 2.26013 A8 1.96474 -0.00001 -0.00001 -0.00001 -0.00003 1.96471 A9 2.01185 -0.00008 -0.00021 0.00011 -0.00010 2.01175 A10 2.15004 0.00003 0.00010 -0.00006 0.00004 2.15009 A11 2.12126 0.00004 0.00011 -0.00005 0.00006 2.12133 A12 1.92786 -0.00000 -0.00004 0.00005 0.00001 1.92787 A13 2.21382 0.00002 -0.00003 0.00008 0.00005 2.21387 A14 2.14150 -0.00001 0.00007 -0.00013 -0.00006 2.14145 A15 1.96931 0.00000 -0.00004 0.00004 0.00000 1.96932 A16 1.87579 -0.00001 0.00004 -0.00006 -0.00002 1.87577 A17 1.90534 0.00000 0.00001 0.00003 0.00004 1.90538 A18 1.91684 0.00000 -0.00007 0.00009 0.00003 1.91686 A19 1.88241 -0.00000 -0.00005 0.00004 -0.00002 1.88239 A20 1.91394 -0.00000 0.00011 -0.00015 -0.00004 1.91390 A21 1.83151 0.00000 -0.00007 0.00007 -0.00000 1.83151 A22 1.94994 0.00002 -0.00015 0.00033 0.00019 1.95013 A23 1.95515 -0.00005 -0.00007 -0.00031 -0.00038 1.95477 A24 1.93415 -0.00001 0.00011 0.00004 0.00016 1.93430 A25 1.93165 0.00002 0.00021 -0.00015 0.00006 1.93171 A26 1.86301 0.00001 -0.00002 0.00001 -0.00001 1.86300 A27 2.09757 0.00000 0.00004 0.00012 0.00016 2.09772 A28 2.12395 0.00002 -0.00007 0.00001 -0.00005 2.12390 A29 2.06047 -0.00002 0.00002 -0.00012 -0.00010 2.06036 A30 2.07804 0.00001 -0.00003 0.00006 0.00003 2.07807 A31 2.13338 -0.00000 0.00006 -0.00001 0.00005 2.13343 A32 2.07033 -0.00001 -0.00005 -0.00003 -0.00007 2.07026 A33 2.06434 -0.00000 0.00004 -0.00006 -0.00002 2.06432 A34 2.08807 0.00000 -0.00008 0.00011 0.00003 2.08811 A35 2.12946 -0.00000 0.00005 -0.00007 -0.00002 2.12944 A36 2.06100 0.00002 -0.00008 0.00015 0.00007 2.06106 A37 2.07174 -0.00002 0.00008 -0.00015 -0.00007 2.07167 A38 2.14893 0.00000 0.00000 0.00000 0.00000 2.14894 A39 2.10079 -0.00004 0.00014 -0.00029 -0.00016 2.10064 A40 2.05466 -0.00002 0.00003 -0.00017 -0.00014 2.05452 A41 2.09452 -0.00001 0.00005 -0.00007 -0.00002 2.09450 A42 2.13320 0.00003 -0.00007 0.00024 0.00016 2.13336 A43 2.23860 -0.00009 -0.00010 -0.00013 -0.00024 2.23837 A44 2.03635 0.00004 0.00005 0.00003 0.00008 2.03643 A45 2.00823 0.00004 0.00006 0.00010 0.00016 2.00838 A46 1.96063 0.00002 0.00002 0.00002 0.00004 1.96067 A47 2.19309 -0.00006 -0.00003 -0.00009 -0.00013 2.19296 A48 2.12846 0.00004 0.00002 0.00009 0.00011 2.12857 A49 1.95117 0.00001 -0.00002 0.00007 0.00004 1.95121 A50 2.09916 -0.00001 0.00009 -0.00011 -0.00003 2.09914 A51 2.23284 -0.00000 -0.00007 0.00005 -0.00002 2.23282 A52 1.99786 -0.00001 0.00007 -0.00010 -0.00003 1.99783 A53 2.09652 0.00000 -0.00006 0.00009 0.00003 2.09655 A54 2.18876 0.00001 -0.00001 0.00001 0.00000 2.18876 A55 2.12292 0.00000 0.00004 -0.00003 0.00002 2.12293 A56 2.08396 -0.00000 -0.00001 -0.00000 -0.00002 2.08395 A57 2.07631 -0.00000 -0.00003 0.00003 0.00000 2.07631 A58 2.10742 -0.00000 0.00002 -0.00002 -0.00000 2.10742 A59 2.10670 0.00000 -0.00004 0.00006 0.00002 2.10672 A60 2.06905 -0.00000 0.00003 -0.00004 -0.00002 2.06904 A61 2.09129 0.00000 0.00005 -0.00005 -0.00001 2.09129 A62 2.09897 0.00000 0.00002 -0.00002 -0.00000 2.09897 A63 2.09292 -0.00000 -0.00006 0.00007 0.00001 2.09292 A64 2.09256 -0.00000 -0.00008 0.00009 0.00001 2.09256 A65 2.09426 0.00000 0.00004 -0.00004 -0.00000 2.09426 A66 2.09637 -0.00000 0.00005 -0.00005 -0.00000 2.09636 A67 2.09135 0.00000 0.00006 -0.00007 -0.00001 2.09134 A68 2.09237 -0.00000 -0.00007 0.00008 0.00001 2.09237 A69 2.09947 0.00000 0.00001 -0.00001 0.00000 2.09948 A70 2.10745 0.00000 -0.00001 0.00002 0.00001 2.10746 A71 2.07876 -0.00000 -0.00006 0.00006 -0.00000 2.07876 A72 2.09698 -0.00000 0.00007 -0.00008 -0.00001 2.09697 A73 3.14126 -0.00001 -0.00013 -0.00003 -0.00016 3.14110 A74 3.14052 0.00006 0.00043 0.00112 0.00154 3.14207 D1 -0.00528 -0.00004 -0.00058 -0.00022 -0.00081 -0.00609 D2 3.08857 -0.00002 -0.00041 0.00007 -0.00035 3.08823 D3 -0.00060 0.00004 0.00064 0.00018 0.00082 0.00022 D4 3.13470 0.00001 0.00013 0.00016 0.00030 3.13500 D5 -2.91395 -0.00000 0.00020 0.00037 0.00057 -2.91338 D6 -0.81695 0.00000 0.00021 0.00065 0.00086 -0.81609 D7 1.27243 -0.00000 0.00004 0.00068 0.00071 1.27314 D8 0.00320 -0.00005 -0.00048 -0.00029 -0.00078 0.00242 D9 3.13687 0.00000 -0.00001 0.00006 0.00006 3.13692 D10 -0.00462 0.00003 0.00021 0.00018 0.00039 -0.00423 D11 3.13610 0.00002 0.00003 0.00026 0.00028 3.13639 D12 -0.00248 -0.00003 -0.00037 -0.00014 -0.00051 -0.00299 D13 -3.12025 -0.00002 -0.00022 -0.00009 -0.00031 -3.12056 D14 -0.00048 0.00005 0.00053 0.00028 0.00081 0.00033 D15 -3.13428 -0.00000 0.00006 -0.00007 -0.00001 -3.13429 D16 0.00473 0.00000 0.00009 -0.00003 0.00007 0.00479 D17 -3.13604 0.00001 0.00027 -0.00010 0.00017 -3.13587 D18 3.11985 -0.00001 -0.00007 -0.00009 -0.00016 3.11970 D19 -0.02092 0.00000 0.00011 -0.00016 -0.00005 -0.02097 D20 1.79481 -0.00001 -0.00010 -0.00024 -0.00033 1.79447 D21 -0.32094 -0.00001 -0.00002 -0.00034 -0.00036 -0.32130 D22 -2.39566 -0.00000 -0.00018 -0.00014 -0.00032 -2.39599 D23 -1.31769 0.00000 0.00008 -0.00017 -0.00009 -1.31778 D24 2.84975 0.00000 0.00016 -0.00027 -0.00011 2.84964 D25 0.77503 0.00001 0.00000 -0.00008 -0.00007 0.77495 D26 0.00995 0.00003 0.00036 0.00020 0.00057 0.01052 D27 -3.08593 0.00001 0.00020 -0.00007 0.00013 -3.08580 D28 -0.01065 0.00001 0.00013 -0.00006 0.00007 -0.01058 D29 3.14024 -0.00001 -0.00007 -0.00010 -0.00018 3.14007 D30 1.12672 0.00002 -0.00001 0.00014 0.00013 1.12685 D31 -0.98074 0.00000 0.00014 -0.00032 -0.00018 -0.98091 D32 -3.04411 -0.00002 -0.00003 -0.00027 -0.00030 -3.04441 D33 -3.06419 0.00002 -0.00003 0.00016 0.00013 -3.06406 D34 1.11153 0.00000 0.00012 -0.00030 -0.00018 1.11136 D35 -0.95184 -0.00002 -0.00005 -0.00024 -0.00030 -0.95214 D36 -0.97915 0.00002 0.00003 0.00006 0.00009 -0.97906 D37 -3.08661 -0.00000 0.00019 -0.00041 -0.00022 -3.08683 D38 1.13320 -0.00002 0.00001 -0.00035 -0.00034 1.13286 D39 -0.04287 -0.00001 -0.00048 0.00047 -0.00001 -0.04288 D40 -3.13076 -0.00001 -0.00039 0.00032 -0.00007 -3.13083 D41 1.99284 -0.00000 -0.00059 0.00079 0.00021 1.99305 D42 -1.09504 -0.00000 -0.00050 0.00064 0.00014 -1.09490 D43 -2.18571 0.00003 -0.00028 0.00065 0.00036 -2.18535 D44 1.00959 0.00003 -0.00019 0.00049 0.00030 1.00989 D45 0.12492 -0.00002 -0.00022 -0.00096 -0.00118 0.12375 D46 -3.01383 -0.00002 -0.00018 -0.00074 -0.00092 -3.01475 D47 -1.91246 -0.00001 -0.00022 -0.00075 -0.00097 -1.91343 D48 1.23197 -0.00001 -0.00018 -0.00054 -0.00072 1.23125 D49 2.26450 -0.00002 -0.00046 -0.00073 -0.00119 2.26331 D50 -0.87426 -0.00002 -0.00042 -0.00051 -0.00093 -0.87519 D51 -3.10967 -0.00000 0.00015 -0.00027 -0.00011 -3.10978 D52 -0.02630 0.00000 -0.00033 0.00027 -0.00006 -0.02636 D53 -0.01986 -0.00000 0.00006 -0.00011 -0.00005 -0.01991 D54 3.06352 0.00000 -0.00042 0.00042 -0.00000 3.06352 D55 0.05365 0.00000 -0.00037 0.00047 0.00010 0.05375 D56 -3.13124 0.00001 -0.00029 0.00056 0.00027 -3.13097 D57 -3.03534 -0.00000 -0.00028 0.00032 0.00003 -3.03531 D58 0.06296 0.00001 -0.00020 0.00040 0.00020 0.06315 D59 -3.13796 -0.00000 -0.00007 0.00004 -0.00003 -3.13799 D60 -0.05156 -0.00000 0.00014 -0.00022 -0.00009 -0.05165 D61 0.05973 -0.00001 0.00039 -0.00047 -0.00008 0.05965 D62 -3.13705 -0.00001 0.00060 -0.00074 -0.00014 -3.13719 D63 -3.11692 0.00000 0.00000 0.00003 0.00003 -3.11689 D64 0.08192 0.00000 0.00004 0.00005 0.00010 0.08201 D65 0.08059 0.00000 -0.00021 0.00030 0.00009 0.08068 D66 -3.00376 0.00000 -0.00017 0.00033 0.00016 -3.00360 D67 -0.03736 0.00000 0.00007 -0.00003 0.00005 -0.03731 D68 3.04428 0.00000 0.00003 -0.00006 -0.00002 3.04426 D69 3.06334 -0.00000 0.00022 -0.00025 -0.00003 3.06331 D70 -0.03400 -0.00001 0.00014 -0.00033 -0.00020 -0.03419 D71 0.06700 -0.00003 -0.00026 -0.00027 -0.00053 0.06646 D72 -3.12664 -0.00000 -0.00007 0.00004 -0.00003 -3.12667 D73 -3.07740 -0.00004 -0.00030 -0.00048 -0.00078 -3.07818 D74 0.01215 -0.00001 -0.00011 -0.00017 -0.00028 0.01187 D75 0.00647 -0.00004 -0.00059 -0.00011 -0.00070 0.00577 D76 3.13819 -0.00003 -0.00038 -0.00007 -0.00045 3.13775 D77 -3.12823 -0.00001 -0.00004 -0.00009 -0.00013 -3.12836 D78 0.00349 0.00001 0.00017 -0.00005 0.00013 0.00362 D79 -3.08467 0.00000 0.00012 -0.00042 -0.00030 -3.08497 D80 0.05685 0.00000 0.00013 -0.00046 -0.00033 0.05653 D81 0.06731 -0.00001 -0.00011 -0.00046 -0.00057 0.06674 D82 -3.07435 -0.00001 -0.00009 -0.00051 -0.00060 -3.07495 D83 -3.13925 -0.00000 0.00001 -0.00005 -0.00004 -3.13929 D84 0.00731 -0.00000 0.00003 -0.00009 -0.00006 0.00724 D85 0.00240 0.00000 0.00000 -0.00001 -0.00001 0.00240 D86 -3.13422 -0.00000 0.00002 -0.00005 -0.00003 -3.13425 D87 3.13947 0.00000 -0.00001 0.00004 0.00004 3.13951 D88 -0.00108 0.00000 -0.00002 0.00006 0.00004 -0.00105 D89 -0.00219 0.00000 0.00000 0.00000 0.00001 -0.00218 D90 3.14044 0.00000 -0.00001 0.00002 0.00001 3.14045 D91 -0.00089 0.00000 0.00000 0.00001 0.00002 -0.00087 D92 -3.14076 -0.00000 0.00000 -0.00001 -0.00001 -3.14077 D93 3.13584 0.00000 -0.00001 0.00006 0.00004 3.13588 D94 -0.00403 -0.00000 -0.00001 0.00003 0.00001 -0.00401 D95 -0.00087 -0.00000 -0.00001 -0.00002 -0.00003 -0.00090 D96 3.14140 -0.00000 -0.00002 -0.00004 -0.00006 3.14134 D97 3.13900 -0.00000 -0.00001 0.00001 -0.00000 3.13900 D98 -0.00191 -0.00000 -0.00002 -0.00001 -0.00003 -0.00194 D99 0.00108 0.00000 0.00001 0.00002 0.00003 0.00112 D100 -3.14106 0.00000 -0.00000 0.00002 0.00002 -3.14105 D101 -3.14119 0.00000 0.00003 0.00004 0.00006 -3.14112 D102 -0.00015 0.00000 0.00001 0.00003 0.00004 -0.00010 D103 0.00046 -0.00000 -0.00001 -0.00001 -0.00002 0.00044 D104 3.14100 -0.00000 0.00000 -0.00003 -0.00002 3.14098 D105 -3.14057 0.00000 0.00001 -0.00001 -0.00000 -3.14058 D106 -0.00003 0.00000 0.00002 -0.00002 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000087 0.000002 NO RMS Force 0.000021 0.000001 NO Maximum Displacement 0.004378 0.000006 NO RMS Displacement 0.001131 0.000004 NO Predicted change in Energy=-3.767757D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175333 5.328648 7.729689 2 9 0 -0.350131 7.445415 1.380790 3 9 0 2.913029 10.179061 4.808047 4 8 0 2.681010 5.922430 5.015169 5 1 0 1.731388 5.732527 4.980076 6 7 0 5.245676 6.054089 1.649899 7 7 0 4.964029 8.133017 2.520290 8 7 0 4.760150 7.180293 3.474563 9 7 0 1.860674 7.714692 8.756364 10 7 0 -0.061127 9.163901 15.994101 11 6 0 5.250676 7.404781 1.452442 12 6 0 4.930000 5.953076 2.931238 13 6 0 4.388439 7.546290 4.826543 14 6 0 2.873078 7.325709 5.118005 15 6 0 1.984089 8.112923 4.084857 16 6 0 1.175599 7.416569 3.176228 17 6 0 0.429031 8.134359 2.248652 18 6 0 0.412500 9.533873 2.232941 19 6 0 1.242660 10.204866 3.112403 20 6 0 2.019751 9.508399 3.998106 21 6 0 2.518367 7.838258 6.465191 22 6 0 2.178130 7.114425 7.595548 23 6 0 1.750566 5.487314 9.368036 24 6 0 1.628740 6.833657 9.746952 25 6 0 1.268046 7.313260 11.095503 26 6 0 1.084835 6.425184 12.169117 27 6 0 0.742911 6.896443 13.429893 28 6 0 0.578277 8.276068 13.639239 29 6 0 0.761241 9.173243 12.572764 30 6 0 1.102665 8.691805 11.316443 31 6 0 0.225197 8.766281 14.938564 32 1 0 5.477286 7.862893 0.499501 33 1 0 4.813654 5.042435 3.499551 34 1 0 1.151553 6.335060 3.135812 35 1 0 -0.288178 10.041074 1.571665 36 1 0 2.519773 8.914743 6.592263 37 1 0 1.602254 4.609010 9.979864 38 1 0 1.211876 5.357281 12.032075 39 1 0 0.604242 6.204403 14.252731 40 1 0 0.634653 10.237821 12.734623 41 1 0 1.244388 9.378490 10.490721 42 1 0 4.641222 8.595030 4.962068 43 1 0 4.957450 6.936900 5.532472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.153124 0.000000 3 F 5.710227 5.465083 0.000000 4 O 2.824342 4.971520 4.267978 0.000000 5 H 2.814352 4.496840 4.604078 0.969060 0.000000 6 N 6.849607 5.772458 5.694782 4.233189 4.852185 7 N 6.540577 5.478280 3.691441 4.040209 4.718354 8 N 5.311871 5.528938 3.765986 2.877241 3.679130 9 N 2.616539 7.704496 4.771768 4.228675 4.266855 10 N 9.381440 14.716847 11.619120 11.771295 11.674596 11 C 7.291906 5.601414 4.941792 4.636116 5.256047 12 C 5.568055 5.701820 5.044753 3.066213 3.804931 13 C 4.271304 5.859815 3.018056 2.363856 3.220750 14 C 3.360951 4.936617 2.870416 1.420090 1.964869 15 C 4.590595 3.634024 2.377995 2.479806 2.555692 16 C 5.108120 2.356328 3.648679 2.807208 2.529579 17 C 6.400262 1.354593 4.111150 4.197339 3.863368 18 C 7.141830 2.381055 3.646928 5.092097 4.872006 19 C 6.779875 3.626298 2.380337 4.901900 4.871229 20 C 5.605286 4.089326 1.379760 3.785612 3.912113 21 C 2.831037 5.850961 2.895038 2.408197 2.694254 22 C 1.790810 6.717505 4.207402 2.886537 2.991641 23 C 1.699936 8.487826 6.645097 4.472416 4.394848 24 C 2.575493 8.618749 6.101959 4.932279 4.893478 25 C 4.011303 9.849447 7.102878 6.395415 6.333392 26 C 4.701073 10.931056 8.462814 7.347074 7.251215 27 C 6.082938 12.111028 9.477406 8.689793 8.586688 28 C 6.794162 12.321586 9.330723 9.183446 9.098372 29 C 6.343180 11.378963 8.119894 8.448108 8.392177 30 C 5.032518 10.118364 6.917265 7.061633 7.021550 31 C 8.221206 13.634109 10.575810 10.610951 10.518734 32 H 8.342716 5.908447 5.523008 5.654716 6.216572 33 H 4.993669 6.076853 5.631116 2.760374 3.488345 34 H 4.812971 2.562820 4.547033 2.457943 2.024985 35 H 8.136160 2.603405 4.554222 6.134902 5.853161 36 H 3.777890 6.128191 2.221841 3.386319 3.653381 37 H 2.430963 9.262886 7.713059 5.247569 5.126094 38 H 4.409036 10.965858 8.850428 7.191295 7.081059 39 H 6.766486 12.966796 10.503830 9.472329 9.352820 40 H 7.177954 11.733578 8.247730 9.077452 9.035126 41 H 4.989105 9.448286 5.976458 6.632488 6.625513 42 H 4.940606 6.249862 2.349368 3.314822 4.081836 43 H 3.892867 6.757623 3.900777 2.545374 3.487568 6 7 8 9 10 6 N 0.000000 7 N 2.271309 0.000000 8 N 2.198515 1.363776 0.000000 9 N 8.044730 6.978139 6.048965 0.000000 10 N 15.607345 14.417299 13.561647 7.627474 0.000000 11 C 1.365058 1.323931 2.092841 8.058253 15.581065 12 C 1.323512 2.218598 1.352817 6.815875 14.347792 13 C 3.612836 2.448337 1.449128 4.675623 12.129702 14 C 4.390216 3.431027 2.506610 3.796567 11.413937 15 C 4.561333 3.365756 2.991450 4.690075 12.129203 16 C 4.555388 3.910978 3.604697 5.629931 12.995405 17 C 5.280729 4.543126 4.601271 6.676529 13.792664 18 C 5.984014 4.770889 5.097355 6.925437 13.774278 19 C 5.949118 4.300203 4.653165 6.199774 12.989288 20 C 5.277587 3.569929 3.633726 5.087604 12.180010 21 C 5.814508 4.650848 3.795045 2.386903 9.960484 22 C 6.773838 5.878520 4.863505 1.344839 8.930303 23 C 8.491564 8.013595 6.830579 2.312462 7.791294 24 C 8.902371 8.064560 7.019170 1.345838 6.878413 25 C 10.326010 9.373716 8.383985 2.446206 5.402577 26 C 11.318314 10.538723 9.469604 3.729831 4.841932 27 C 12.639332 11.762924 10.739059 4.874505 3.516106 28 C 13.056265 11.953506 11.045788 5.079581 2.596625 29 C 12.212627 10.945215 10.136094 4.230961 3.518796 30 C 10.842700 9.622613 8.783903 2.843119 4.843323 31 C 14.462013 13.306806 12.429984 6.480758 1.163719 32 H 2.156115 2.102377 3.135477 9.015411 16.506038 33 H 2.152045 3.245498 2.138674 6.595084 14.030815 34 H 4.364484 4.259869 3.721713 5.830681 13.221518 35 H 6.820976 5.668003 6.106612 7.851721 14.450870 36 H 6.327783 4.813153 4.212797 2.560834 9.752830 37 H 9.206035 8.908725 7.674812 3.347983 7.725601 38 H 11.160048 10.595160 9.441645 4.087617 5.639906 39 H 13.431190 12.664022 11.592792 5.836920 3.497673 40 H 12.713624 11.291868 10.588528 4.867838 3.501658 41 H 10.257781 8.883394 8.149793 2.481134 5.660178 42 H 4.218081 2.505980 2.056282 4.785722 12.005893 43 H 3.992092 3.240984 2.081624 4.537451 11.814877 11 12 13 14 15 11 C 0.000000 12 C 2.096931 0.000000 13 C 3.485403 2.534522 0.000000 14 C 4.369849 3.301061 1.558822 0.000000 15 C 4.254605 3.830687 2.579160 1.573977 0.000000 16 C 4.424684 4.036999 3.614237 2.580734 1.401489 17 C 4.941103 5.048033 4.761119 3.854928 2.406307 18 C 5.343235 5.806680 5.146392 4.387941 2.813998 19 C 5.163346 5.630898 4.461191 3.869141 2.423140 20 C 4.620010 4.716787 3.185414 2.597399 1.398625 21 C 5.725475 4.675329 2.503514 1.484397 2.454971 22 C 6.874779 5.538710 3.569224 2.581823 3.655079 23 C 8.864766 7.194311 5.641181 4.764713 5.904265 24 C 9.068820 7.624152 5.686318 4.818468 5.815678 25 C 10.433520 9.050703 7.006498 6.189245 7.092343 26 C 11.539539 10.017314 8.129211 7.329865 8.307369 27 C 12.807720 11.342108 9.366420 8.591237 9.505265 28 C 13.080843 11.789617 9.628786 8.875850 9.658630 29 C 12.122048 10.986676 8.706749 7.965341 8.640845 30 C 10.777798 9.615653 7.363920 6.589477 7.308067 31 C 14.456300 13.199439 11.003361 10.272775 11.014697 32 H 1.081349 3.140106 4.473155 5.329264 5.011957 33 H 3.156315 1.079714 2.865486 3.405668 4.216269 34 H 4.558602 3.803212 3.847477 2.806087 2.180504 35 H 6.135403 6.766798 6.220042 5.472045 3.898346 36 H 6.012950 5.289968 2.912446 2.196198 2.686439 37 H 9.687324 7.909711 6.553408 5.712540 6.868356 38 H 11.507945 9.849095 8.173250 7.378256 8.446784 39 H 13.670320 12.122357 10.245673 9.478826 10.437054 40 H 12.514847 11.528894 9.158219 8.455992 9.008586 41 H 10.081486 9.080913 6.732379 5.977676 6.571447 42 H 3.755742 3.344785 1.087254 2.182162 2.839416 43 H 4.117225 2.781202 1.092459 2.160454 3.509914 16 17 18 19 20 16 C 0.000000 17 C 1.390318 0.000000 18 C 2.440304 1.399699 0.000000 19 C 2.789834 2.386432 1.383059 0.000000 20 C 2.400798 2.734769 2.387407 1.368724 0.000000 21 C 3.577447 4.715104 5.022124 4.297610 3.020679 22 C 4.541668 5.717421 6.142372 5.524899 4.324093 23 C 6.510845 7.709665 8.311116 7.851510 6.713996 24 C 6.612075 7.704260 8.076556 7.451935 6.352666 25 C 7.920488 8.924400 9.176496 8.490695 7.467043 26 C 9.047825 10.087962 10.432812 9.815038 8.783262 27 C 10.275963 11.253937 11.508125 10.846474 9.869714 28 C 10.515233 11.392446 11.476636 10.722683 9.825880 29 C 9.568306 10.381566 10.351986 9.528611 8.673000 30 C 8.239821 9.109849 9.148520 8.343573 7.420642 31 C 11.877607 12.707271 12.730167 11.956707 11.111471 32 H 5.086117 5.349589 5.607945 5.499469 5.186760 33 H 4.356202 5.509053 6.414630 6.289084 5.291436 34 H 1.082531 2.132268 3.404964 3.870949 3.401088 35 H 3.406654 2.146686 1.088802 2.178111 3.390855 36 H 3.964924 4.883355 4.881353 3.924902 2.707785 37 H 7.372508 8.577655 9.256597 8.865942 7.743367 38 H 9.092196 10.200019 10.682039 10.151876 9.079048 39 H 11.157272 12.159495 12.473872 11.854036 10.866342 40 H 9.980732 10.696841 10.527593 9.641466 8.875657 41 H 7.573353 8.375223 8.301030 7.424451 6.540039 42 H 4.072903 5.031640 5.119732 4.190830 2.938636 43 H 4.481559 5.720486 6.187709 5.507813 4.194874 21 22 23 24 25 21 C 0.000000 22 C 1.384703 0.000000 23 C 3.813524 2.443771 0.000000 24 C 3.545506 2.238124 1.403944 0.000000 25 C 4.824802 3.621805 2.559501 1.476045 0.000000 26 C 6.048683 4.752671 3.028011 2.515863 1.405309 27 C 7.248885 6.012234 4.415846 3.788495 2.428762 28 C 7.444635 6.358863 5.233983 4.281813 2.805953 29 C 6.494007 5.569469 4.983485 3.769805 2.428722 30 C 5.125173 4.182082 3.805893 2.488527 1.405898 31 C 8.827113 7.775762 6.641473 5.714701 4.238859 32 H 6.659224 7.861203 9.908720 10.069061 11.414686 33 H 4.677605 5.293045 6.634723 7.237553 8.684842 34 H 3.900327 4.642253 6.318078 6.647065 8.020419 35 H 6.056046 7.136884 9.256166 8.988738 10.028274 36 H 1.083960 2.089125 4.477038 3.882901 4.940722 37 H 4.860065 3.506237 1.080623 2.236963 2.944370 38 H 6.233167 4.868673 2.721066 2.752318 2.169373 39 H 8.184078 6.900967 5.068384 4.663432 3.411494 40 H 6.972235 6.208705 5.928447 4.637102 3.411884 41 H 4.494466 3.792082 4.081408 2.679010 2.152091 42 H 2.708985 3.897978 6.117708 5.922213 7.116198 43 H 2.762523 3.465893 5.205474 5.371481 6.685855 26 27 28 29 30 26 C 0.000000 27 C 1.388724 0.000000 28 C 2.417360 1.405096 0.000000 29 C 2.796332 2.432864 1.405620 0.000000 30 C 2.421764 2.796322 2.417271 1.388055 0.000000 31 C 3.726869 2.457725 1.432907 2.459669 3.727635 32 H 12.551516 13.803745 14.029388 13.027731 11.697463 33 H 9.538211 10.891281 11.454609 10.761451 9.391120 34 H 9.034000 10.317473 10.696641 9.862235 8.513480 35 H 11.281215 12.311353 12.226705 11.085061 9.935576 36 H 6.273615 7.347378 7.337382 6.239042 4.937183 37 H 2.891200 4.227709 5.280802 5.316263 4.324956 38 H 1.084129 2.131395 3.391716 3.880333 3.412199 39 H 2.149688 1.084071 2.160751 3.414814 3.880384 40 H 3.880549 3.414663 2.161014 1.084227 2.149520 41 H 3.400660 3.879532 3.401794 2.147198 1.083254 42 H 8.324523 9.475553 9.586582 8.562201 7.273846 43 H 7.700912 8.951717 9.310757 8.495594 7.168917 31 32 33 34 35 31 C 0.000000 32 H 15.391137 0.000000 33 H 12.875248 4.170814 0.000000 34 H 12.086105 5.291160 3.900535 0.000000 35 H 13.437360 6.255764 7.398097 4.272461 0.000000 36 H 8.657244 6.853832 5.460909 4.524803 5.861708 37 H 6.615731 10.746204 7.245371 7.072723 10.187191 38 H 4.587210 12.548788 9.266926 8.950038 11.558904 39 H 2.679042 14.684974 11.606041 11.131150 13.278776 40 H 2.681500 13.371223 11.390463 10.374772 11.202766 41 H 4.604005 10.956228 8.967580 7.960261 9.073992 42 H 10.911512 4.598862 3.845728 4.540976 6.155068 43 H 10.687162 5.143782 2.782525 4.537735 7.269148 36 37 38 39 40 36 H 0.000000 37 H 5.554909 0.000000 38 H 6.630060 2.218981 0.000000 39 H 8.348531 4.668907 2.453190 0.000000 40 H 6.559939 6.341014 4.964517 4.309761 0.000000 41 H 4.127910 4.810091 4.306617 4.963601 2.478976 42 H 2.694494 7.092388 8.498732 10.408109 8.897414 43 H 3.313199 6.037856 7.666118 9.773939 9.025167 41 42 43 41 H 0.000000 42 H 6.535924 0.000000 43 H 6.658260 1.781785 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): 0.3099440 0.0577898 0.0546213 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 2787.3781368839 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-56841.chk" B after Tr= -0.000531 0.000019 0.000000 Rot= 1.000000 0.000001 -0.000009 0.000005 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= 37871427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1788. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3021 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 985. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2545 1389. Error on total polarization charges = 0.00847 SCF Done: E(RB3LYP) = -1754.74508017 A.U. after 8 cycles NFock= 8 Conv=0.58D-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 -0.000005491 0.000014061 0.000036980 2 9 -0.000003359 -0.000006512 -0.000014349 3 9 0.000001424 0.000003354 -0.000000414 4 8 0.000013069 0.000024594 -0.000014320 5 1 -0.000010919 0.000005735 -0.000022147 6 7 0.000008801 0.000018483 -0.000015638 7 7 -0.000000694 -0.000032139 -0.000013537 8 7 0.000011942 -0.000013166 0.000005814 9 7 0.000002789 -0.000001658 0.000006136 10 7 -0.000020664 -0.000003029 -0.000005492 11 6 0.000002111 0.000026035 -0.000039091 12 6 -0.000018492 0.000012293 0.000042100 13 6 -0.000021940 -0.000015139 0.000012850 14 6 -0.000009803 0.000006713 0.000001543 15 6 0.000018931 -0.000025153 0.000023017 16 6 0.000006355 0.000008387 0.000004419 17 6 -0.000006226 0.000026264 0.000008784 18 6 0.000006750 -0.000042435 -0.000000374 19 6 -0.000004259 0.000048706 0.000003807 20 6 0.000001076 -0.000020923 -0.000006949 21 6 -0.000001105 -0.000004404 -0.000011999 22 6 -0.000005390 -0.000014235 -0.000000479 23 6 0.000012633 -0.000005716 -0.000029100 24 6 -0.000014992 0.000014243 0.000025365 25 6 0.000001929 0.000009457 -0.000004914 26 6 0.000005135 0.000002109 -0.000019882 27 6 -0.000005554 0.000018524 0.000009614 28 6 -0.000014531 -0.000013504 -0.000012726 29 6 -0.000005972 0.000000921 0.000014770 30 6 0.000012024 -0.000027369 -0.000013662 31 6 0.000040834 0.000008938 0.000022673 32 1 0.000002732 0.000000881 -0.000009028 33 1 -0.000002752 -0.000003397 0.000007560 34 1 -0.000006788 -0.000008778 0.000004451 35 1 -0.000007304 -0.000000251 -0.000001601 36 1 0.000004378 0.000003143 0.000004704 37 1 0.000001404 -0.000007793 0.000001219 38 1 -0.000000496 -0.000004834 -0.000001830 39 1 -0.000000382 -0.000000157 0.000002187 40 1 0.000000171 -0.000000928 0.000002262 41 1 0.000001414 0.000003026 -0.000004453 42 1 0.000003240 0.000000696 -0.000000977 43 1 0.000007973 -0.000005044 0.000002710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048706 RMS 0.000014535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051799 RMS 0.000011423 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= -3.24D-07 DEPred=-3.77D-07 R= 8.60D-01 Trust test= 8.60D-01 RLast= 4.29D-03 DXMaxT set to 1.19D-01 ITU= 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00233 0.00598 0.00892 0.01075 0.01085 Eigenvalues --- 0.01218 0.01445 0.01495 0.01596 0.01689 Eigenvalues --- 0.01732 0.01762 0.01857 0.01958 0.02007 Eigenvalues --- 0.02017 0.02021 0.02063 0.02088 0.02093 Eigenvalues --- 0.02095 0.02129 0.02130 0.02149 0.02162 Eigenvalues --- 0.02166 0.02191 0.02236 0.02269 0.02298 Eigenvalues --- 0.02367 0.02408 0.02446 0.02450 0.03278 Eigenvalues --- 0.04357 0.05438 0.05617 0.06800 0.07439 Eigenvalues --- 0.07855 0.08139 0.09460 0.12551 0.13225 Eigenvalues --- 0.15779 0.15867 0.15993 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16006 0.16009 0.16070 Eigenvalues --- 0.16413 0.17557 0.19883 0.22031 0.22204 Eigenvalues --- 0.22870 0.22981 0.23357 0.23561 0.23645 Eigenvalues --- 0.23884 0.24034 0.24595 0.24880 0.24941 Eigenvalues --- 0.24998 0.25036 0.25081 0.25457 0.25779 Eigenvalues --- 0.26303 0.27023 0.29457 0.32397 0.33292 Eigenvalues --- 0.34378 0.34463 0.34999 0.35067 0.35257 Eigenvalues --- 0.35344 0.35375 0.35397 0.35547 0.35626 Eigenvalues --- 0.35846 0.35895 0.36046 0.36631 0.37509 Eigenvalues --- 0.38780 0.40406 0.40626 0.41193 0.41883 Eigenvalues --- 0.42807 0.43154 0.43910 0.44775 0.45077 Eigenvalues --- 0.45571 0.45813 0.46072 0.46180 0.47878 Eigenvalues --- 0.48434 0.49288 0.50499 0.50559 0.51594 Eigenvalues --- 0.52374 0.52643 0.53295 0.54646 0.54923 Eigenvalues --- 0.58753 0.64173 1.25533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-1.95468669D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.32479 -0.08310 -0.14650 -0.03489 -0.01674 RFO-DIIS coefs: -0.02944 -0.01412 Iteration 1 RMS(Cart)= 0.00078150 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38414 -0.00001 0.00015 -0.00017 -0.00002 3.38412 R2 3.21241 -0.00002 0.00012 -0.00020 -0.00009 3.21233 R3 2.55981 0.00001 -0.00012 0.00013 0.00001 2.55982 R4 2.60737 0.00000 -0.00004 0.00011 0.00006 2.60743 R5 1.83126 0.00001 -0.00001 -0.00002 -0.00003 1.83123 R6 2.68358 -0.00003 0.00026 -0.00022 0.00004 2.68362 R7 2.57959 0.00000 0.00002 -0.00000 0.00002 2.57960 R8 2.50107 0.00004 -0.00008 0.00012 0.00004 2.50112 R9 2.57716 0.00002 0.00003 0.00001 0.00003 2.57720 R10 2.50187 0.00000 -0.00003 0.00002 -0.00001 2.50186 R11 2.55645 -0.00003 0.00006 -0.00010 -0.00003 2.55642 R12 2.73846 0.00002 -0.00008 0.00011 0.00002 2.73848 R13 2.54138 0.00001 -0.00005 0.00007 0.00002 2.54140 R14 2.54326 0.00000 0.00002 -0.00003 -0.00002 2.54325 R15 2.19911 -0.00000 0.00000 0.00000 0.00000 2.19911 R16 2.04345 0.00001 -0.00001 0.00002 0.00001 2.04346 R17 2.04036 0.00001 -0.00001 0.00001 0.00001 2.04037 R18 2.94575 -0.00000 -0.00007 0.00005 -0.00002 2.94573 R19 2.05461 0.00000 0.00000 -0.00001 -0.00001 2.05461 R20 2.06445 0.00001 -0.00001 0.00001 0.00000 2.06445 R21 2.97439 -0.00003 -0.00019 -0.00003 -0.00022 2.97416 R22 2.80510 0.00002 0.00008 -0.00002 0.00006 2.80516 R23 2.64843 -0.00000 -0.00002 0.00000 -0.00002 2.64841 R24 2.64302 0.00001 0.00008 -0.00002 0.00005 2.64307 R25 2.62732 0.00000 0.00002 -0.00002 0.00000 2.62732 R26 2.04569 0.00001 0.00001 0.00001 0.00002 2.04571 R27 2.64505 -0.00002 0.00010 -0.00012 -0.00001 2.64503 R28 2.61360 0.00002 -0.00011 0.00017 0.00006 2.61366 R29 2.05754 0.00001 -0.00001 0.00002 0.00001 2.05755 R30 2.58651 0.00002 -0.00013 0.00013 0.00000 2.58652 R31 2.61671 0.00002 -0.00004 0.00002 -0.00002 2.61669 R32 2.04839 0.00000 -0.00000 0.00001 0.00001 2.04839 R33 2.65307 0.00001 -0.00007 0.00011 0.00004 2.65311 R34 2.04208 0.00001 -0.00001 0.00002 0.00001 2.04209 R35 2.78932 -0.00001 0.00004 -0.00005 -0.00001 2.78931 R36 2.65565 -0.00001 0.00000 -0.00001 -0.00001 2.65564 R37 2.65676 -0.00002 0.00004 -0.00006 -0.00002 2.65674 R38 2.62431 0.00002 -0.00003 0.00006 0.00003 2.62434 R39 2.04871 0.00000 -0.00001 -0.00000 -0.00001 2.04870 R40 2.65525 -0.00001 0.00002 -0.00004 -0.00001 2.65523 R41 2.04860 0.00000 -0.00000 -0.00001 -0.00001 2.04859 R42 2.65624 -0.00000 0.00001 -0.00001 0.00000 2.65624 R43 2.70780 0.00001 -0.00004 0.00005 0.00001 2.70781 R44 2.62304 0.00002 -0.00004 0.00006 0.00002 2.62306 R45 2.04889 -0.00000 0.00000 -0.00001 -0.00001 2.04888 R46 2.04705 0.00001 -0.00001 0.00002 0.00000 2.04706 A1 1.55030 0.00001 -0.00006 0.00008 0.00002 1.55032 A2 1.90584 -0.00001 -0.00005 0.00001 -0.00005 1.90579 A3 1.78896 0.00002 0.00002 0.00004 0.00006 1.78902 A4 1.78491 0.00003 0.00001 0.00009 0.00010 1.78501 A5 1.91127 -0.00001 -0.00003 -0.00002 -0.00005 1.91122 A6 2.11149 0.00002 -0.00006 0.00012 0.00006 2.11155 A7 2.26013 -0.00001 0.00009 -0.00011 -0.00001 2.26011 A8 1.96471 0.00001 -0.00000 0.00003 0.00002 1.96473 A9 2.01175 -0.00004 -0.00000 -0.00010 -0.00011 2.01164 A10 2.15009 0.00001 0.00000 0.00003 0.00004 2.15013 A11 2.12133 0.00002 -0.00000 0.00007 0.00007 2.12139 A12 1.92787 -0.00000 0.00001 -0.00001 -0.00000 1.92787 A13 2.21387 0.00001 0.00002 0.00004 0.00005 2.21392 A14 2.14145 -0.00000 -0.00003 -0.00002 -0.00005 2.14139 A15 1.96932 0.00000 -0.00002 0.00001 -0.00001 1.96931 A16 1.87577 -0.00000 0.00005 -0.00006 -0.00001 1.87576 A17 1.90538 -0.00000 0.00006 -0.00006 0.00000 1.90538 A18 1.91686 0.00000 0.00001 0.00002 0.00003 1.91689 A19 1.88239 0.00000 -0.00007 0.00009 0.00002 1.88241 A20 1.91390 -0.00000 -0.00002 -0.00001 -0.00003 1.91387 A21 1.83151 -0.00001 -0.00003 -0.00003 -0.00006 1.83145 A22 1.95013 -0.00003 0.00010 -0.00019 -0.00009 1.95004 A23 1.95477 0.00003 -0.00019 0.00015 -0.00004 1.95473 A24 1.93430 0.00002 0.00011 0.00005 0.00016 1.93446 A25 1.93171 -0.00001 0.00010 -0.00004 0.00007 1.93178 A26 1.86300 -0.00000 -0.00009 0.00006 -0.00003 1.86297 A27 2.09772 -0.00002 0.00019 -0.00016 0.00004 2.09776 A28 2.12390 0.00003 -0.00017 0.00023 0.00006 2.12395 A29 2.06036 -0.00000 -0.00003 -0.00006 -0.00008 2.06028 A30 2.07807 0.00000 0.00007 -0.00004 0.00003 2.07810 A31 2.13343 -0.00000 0.00003 0.00001 0.00004 2.13347 A32 2.07026 -0.00000 -0.00010 0.00004 -0.00006 2.07020 A33 2.06432 0.00000 -0.00000 -0.00001 -0.00001 2.06431 A34 2.08811 -0.00000 0.00005 -0.00002 0.00003 2.08814 A35 2.12944 0.00000 -0.00005 0.00003 -0.00001 2.12943 A36 2.06106 0.00001 -0.00012 0.00020 0.00008 2.06115 A37 2.07167 -0.00001 0.00005 -0.00014 -0.00009 2.07158 A38 2.14894 -0.00000 0.00006 -0.00007 -0.00000 2.14893 A39 2.10064 -0.00002 0.00023 -0.00039 -0.00016 2.10047 A40 2.05452 -0.00000 -0.00001 -0.00007 -0.00009 2.05443 A41 2.09450 -0.00001 0.00013 -0.00018 -0.00005 2.09445 A42 2.13336 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0.00029 0.00008 1.99313 D42 -1.09490 -0.00000 -0.00012 0.00003 -0.00009 -1.09499 D43 -2.18535 -0.00000 -0.00008 0.00032 0.00024 -2.18511 D44 1.00989 -0.00000 0.00001 0.00005 0.00006 1.00995 D45 0.12375 0.00001 -0.00030 -0.00010 -0.00041 0.12334 D46 -3.01475 0.00001 -0.00020 -0.00017 -0.00037 -3.01513 D47 -1.91343 0.00000 -0.00022 -0.00013 -0.00035 -1.91378 D48 1.23125 0.00000 -0.00012 -0.00019 -0.00032 1.23094 D49 2.26331 -0.00001 -0.00036 -0.00021 -0.00056 2.26275 D50 -0.87519 -0.00001 -0.00026 -0.00027 -0.00053 -0.87572 D51 -3.10978 -0.00000 -0.00003 -0.00011 -0.00014 -3.10992 D52 -0.02636 0.00000 -0.00023 0.00017 -0.00006 -0.02642 D53 -0.01991 0.00000 -0.00012 0.00015 0.00003 -0.01988 D54 3.06352 0.00000 -0.00032 0.00043 0.00011 3.06363 D55 0.05375 0.00000 0.00012 0.00003 0.00015 0.05389 D56 -3.13097 0.00000 0.00010 0.00019 0.00030 -3.13068 D57 -3.03531 -0.00000 0.00020 -0.00022 -0.00003 -3.03533 D58 0.06315 0.00000 0.00018 -0.00006 0.00012 0.06328 D59 -3.13799 -0.00000 0.00004 -0.00017 -0.00014 -3.13813 D60 -0.05165 -0.00000 -0.00004 -0.00008 -0.00011 -0.05176 D61 0.05965 -0.00001 0.00023 -0.00045 -0.00022 0.05943 D62 -3.13719 -0.00000 0.00016 -0.00035 -0.00019 -3.13738 D63 -3.11689 0.00000 0.00005 0.00003 0.00008 -3.11681 D64 0.08201 0.00000 0.00013 0.00006 0.00019 0.08220 D65 0.08068 0.00000 0.00012 -0.00007 0.00006 0.08074 D66 -3.00360 0.00000 0.00021 -0.00004 0.00017 -3.00343 D67 -0.03731 0.00000 -0.00006 0.00015 0.00009 -0.03722 D68 3.04426 0.00000 -0.00015 0.00013 -0.00003 3.04423 D69 3.06331 -0.00000 -0.00011 0.00008 -0.00004 3.06327 D70 -0.03419 -0.00000 -0.00009 -0.00009 -0.00019 -0.03438 D71 0.06646 0.00000 -0.00004 0.00001 -0.00003 0.06643 D72 -3.12667 0.00000 0.00002 0.00001 0.00003 -3.12665 D73 -3.07818 0.00001 -0.00014 0.00007 -0.00006 -3.07824 D74 0.01187 0.00000 -0.00008 0.00007 -0.00001 0.01186 D75 0.00577 -0.00000 -0.00005 -0.00009 -0.00015 0.00562 D76 3.13775 -0.00000 -0.00003 -0.00003 -0.00006 3.13769 D77 -3.12836 -0.00000 0.00001 -0.00012 -0.00010 -3.12846 D78 0.00362 -0.00000 0.00004 -0.00005 -0.00001 0.00361 D79 -3.08497 -0.00000 -0.00033 -0.00023 -0.00056 -3.08553 D80 0.05653 -0.00000 -0.00033 -0.00022 -0.00055 0.05598 D81 0.06674 -0.00001 -0.00036 -0.00030 -0.00066 0.06608 D82 -3.07495 -0.00000 -0.00035 -0.00029 -0.00065 -3.07560 D83 -3.13929 0.00000 0.00000 -0.00000 -0.00000 -3.13929 D84 0.00724 -0.00000 -0.00002 -0.00003 -0.00006 0.00719 D85 0.00240 -0.00000 -0.00000 -0.00001 -0.00001 0.00238 D86 -3.13425 -0.00000 -0.00003 -0.00004 -0.00007 -3.13432 D87 3.13951 -0.00000 -0.00000 0.00000 -0.00000 3.13950 D88 -0.00105 -0.00000 -0.00000 0.00001 0.00001 -0.00104 D89 -0.00218 0.00000 0.00001 0.00000 0.00001 -0.00217 D90 3.14045 0.00000 0.00000 0.00002 0.00002 3.14047 D91 -0.00087 -0.00000 0.00001 -0.00002 -0.00001 -0.00088 D92 -3.14077 0.00000 -0.00001 0.00000 -0.00000 -3.14078 D93 3.13588 0.00000 0.00003 0.00001 0.00004 3.13592 D94 -0.00401 0.00000 0.00002 0.00003 0.00005 -0.00397 D95 -0.00090 0.00000 -0.00001 0.00005 0.00004 -0.00086 D96 3.14134 0.00000 -0.00002 0.00007 0.00005 3.14139 D97 3.13900 0.00000 0.00001 0.00003 0.00003 3.13903 D98 -0.00194 0.00000 -0.00000 0.00005 0.00005 -0.00190 D99 0.00112 -0.00000 0.00001 -0.00005 -0.00004 0.00107 D100 -3.14105 -0.00000 0.00001 -0.00002 -0.00001 -3.14106 D101 -3.14112 -0.00000 0.00002 -0.00007 -0.00005 -3.14118 D102 -0.00010 -0.00000 0.00001 -0.00004 -0.00002 -0.00013 D103 0.00044 0.00000 -0.00001 0.00003 0.00002 0.00046 D104 3.14098 0.00000 -0.00000 0.00001 0.00001 3.14099 D105 -3.14058 -0.00000 -0.00000 -0.00001 -0.00001 -3.14059 D106 -0.00004 -0.00000 -0.00000 -0.00002 -0.00002 -0.00006 Item Value Threshold Converged? Maximum Force 0.000052 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.003848 0.000006 NO RMS Displacement 0.000782 0.000004 NO Predicted change in Energy=-9.716593D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175046 5.328622 7.729615 2 9 0 -0.350570 7.444743 1.381728 3 9 0 2.913089 10.179035 4.807948 4 8 0 2.681646 5.922426 5.015190 5 1 0 1.732074 5.732566 4.978980 6 7 0 5.245752 6.054484 1.649483 7 7 0 4.963846 8.133268 2.519946 8 7 0 4.760452 7.180513 3.474316 9 7 0 1.861027 7.714681 8.756396 10 7 0 -0.062246 9.164045 15.993721 11 6 0 5.250508 7.405184 1.452003 12 6 0 4.930369 5.953363 2.930907 13 6 0 4.388910 7.546375 4.826393 14 6 0 2.873597 7.325743 5.118020 15 6 0 1.984328 8.112706 4.085102 16 6 0 1.175646 7.416227 3.176752 17 6 0 0.428640 8.133868 2.249412 18 6 0 0.411768 9.533371 2.233777 19 6 0 1.242042 10.204636 3.112973 20 6 0 2.019638 9.508214 3.998270 21 6 0 2.518928 7.838209 6.465283 22 6 0 2.178418 7.114393 7.595558 23 6 0 1.750256 5.487311 9.367906 24 6 0 1.628689 6.833677 9.746903 25 6 0 1.267978 7.313307 11.095432 26 6 0 1.083698 6.425189 12.168821 27 6 0 0.741773 6.896510 13.429592 28 6 0 0.578237 8.276227 13.639140 29 6 0 0.762245 9.173441 12.572876 30 6 0 1.103662 8.691937 11.316568 31 6 0 0.225225 8.766503 14.938464 32 1 0 5.476821 7.863355 0.499013 33 1 0 4.814338 5.042707 3.499267 34 1 0 1.151675 6.334704 3.136367 35 1 0 -0.289363 10.040357 1.572808 36 1 0 2.520594 8.914686 6.592445 37 1 0 1.601702 4.608998 9.979668 38 1 0 1.209839 5.357203 12.031625 39 1 0 0.602271 6.204439 14.252257 40 1 0 0.636494 10.238089 12.734890 41 1 0 1.246194 9.378654 10.491009 42 1 0 4.641726 8.595095 4.961985 43 1 0 4.958037 6.936935 5.532189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152088 0.000000 3 F 5.710285 5.465053 0.000000 4 O 2.824421 4.971300 4.267931 0.000000 5 H 2.815206 4.495462 4.603818 0.969044 0.000000 6 N 6.850118 5.772636 5.694659 4.233209 4.851301 7 N 6.540955 5.478378 3.691303 4.040111 4.717475 8 N 5.312381 5.529130 3.765960 2.877239 3.678538 9 N 2.616517 7.703879 4.771804 4.228737 4.267819 10 N 9.381438 14.715619 11.619137 11.771371 11.675579 11 C 7.292393 5.601659 4.941674 4.636154 5.255150 12 C 5.568636 5.701973 5.044701 3.066259 3.804267 13 C 4.271805 5.859925 3.018160 2.363811 3.220554 14 C 3.361085 4.936526 2.870363 1.420111 1.964846 15 C 4.590204 3.634027 2.377987 2.479645 2.554939 16 C 5.107392 2.356323 3.648645 2.807015 2.528310 17 C 6.399372 1.354598 4.111119 4.197147 3.862089 18 C 7.140959 2.381074 3.646895 5.091908 4.870879 19 C 6.779336 3.626380 2.380334 4.901858 4.870475 20 C 5.605005 4.089265 1.379794 3.785532 3.911522 21 C 2.831045 5.850757 2.895097 2.408209 2.694804 22 C 1.790799 6.716888 4.207439 2.886576 2.992515 23 C 1.699890 8.486698 6.645125 4.472467 4.395811 24 C 2.575490 8.617831 6.101998 4.932363 4.894509 25 C 4.011293 9.848503 7.102904 6.395495 6.334438 26 C 4.701069 10.929683 8.462889 7.347152 7.252167 27 C 6.082950 12.109698 9.477464 8.689885 8.587683 28 C 6.794164 12.320641 9.330711 9.183531 9.099446 29 C 6.343170 11.378424 8.119819 8.448184 8.393297 30 C 5.032492 10.117871 6.917198 7.061699 7.022663 31 C 8.221212 13.633182 10.575784 10.611039 10.519823 32 H 8.343153 5.908715 5.522863 5.654737 6.215585 33 H 4.994342 6.077008 5.631097 2.760489 3.487952 34 H 4.812216 2.562749 4.547047 2.457796 2.023526 35 H 8.135111 2.603358 4.554235 6.134675 5.851947 36 H 3.777885 6.128285 2.221950 3.386339 3.653891 37 H 2.430909 9.261608 7.713089 5.247610 5.127014 38 H 4.409051 10.964169 8.850573 7.191388 7.081908 39 H 6.766501 12.965214 10.503917 9.472420 9.353758 40 H 7.177937 11.733343 8.247592 9.077520 9.036270 41 H 4.989070 9.448209 5.976314 6.632543 6.626651 42 H 4.941066 6.250165 2.349634 3.314800 4.081720 43 H 3.893635 6.757626 3.900968 2.545284 3.487605 6 7 8 9 10 6 N 0.000000 7 N 2.271238 0.000000 8 N 2.198516 1.363794 0.000000 9 N 8.044926 6.978252 6.049162 0.000000 10 N 15.607734 14.417583 13.562017 7.627484 0.000000 11 C 1.365068 1.323928 2.092936 8.058444 15.581415 12 C 1.323534 2.218558 1.352798 6.816114 14.348233 13 C 3.612849 2.448406 1.449141 4.675836 12.130081 14 C 4.390213 3.430922 2.506606 3.796623 11.414000 15 C 4.561294 3.365659 2.991472 4.689841 12.128849 16 C 4.555508 3.911010 3.604849 5.629498 12.994689 17 C 5.280940 4.543268 4.601508 6.675948 13.791601 18 C 5.984267 4.771121 5.097640 6.924777 13.773058 19 C 5.949391 4.300473 4.653504 6.199293 12.988366 20 C 5.277581 3.569912 3.633838 5.087404 12.179636 21 C 5.814565 4.650845 3.795111 2.386900 9.960494 22 C 6.774050 5.878652 4.863733 1.344852 8.930330 23 C 8.492011 8.013914 6.831004 2.312443 7.791338 24 C 8.902724 8.064807 7.019514 1.345828 6.878416 25 C 10.326339 9.373939 8.384296 2.446201 5.402588 26 C 11.318860 10.539158 9.470134 3.729836 4.841940 27 C 12.639850 11.763326 10.739551 4.874515 3.516094 28 C 13.056559 11.953680 11.046047 5.079575 2.596630 29 C 12.212708 10.945172 10.136134 4.230936 3.518814 30 C 10.842767 9.622561 8.783930 2.843082 4.843344 31 C 14.462287 13.306956 12.430218 6.480752 1.163721 32 H 2.156151 2.102420 3.135584 9.015566 16.506333 33 H 2.152095 3.245457 2.138630 6.595369 14.031317 34 H 4.364724 4.259983 3.721944 5.830287 13.220829 35 H 6.821331 5.668356 6.106969 7.850916 14.449299 36 H 6.327726 4.813038 4.212724 2.560805 9.752806 37 H 9.206547 8.909093 7.675284 3.347971 7.725673 38 H 11.160810 10.595807 9.442396 4.087649 5.639898 39 H 13.431840 12.664550 11.593412 5.836933 3.497649 40 H 12.713538 11.291648 10.588391 4.867801 3.501683 41 H 10.257639 8.883116 8.149590 2.481070 5.660204 42 H 4.218082 2.506112 2.056282 4.785914 12.006259 43 H 3.992106 3.241119 2.081637 4.537826 11.815536 11 12 13 14 15 11 C 0.000000 12 C 2.097006 0.000000 13 C 3.485512 2.534508 0.000000 14 C 4.369863 3.301091 1.558814 0.000000 15 C 4.254613 3.830677 2.579197 1.573858 0.000000 16 C 4.424859 4.037123 3.614322 2.580648 1.401481 17 C 4.941382 5.048228 4.761273 3.854840 2.406319 18 C 5.343572 5.806911 5.146598 4.387833 2.814008 19 C 5.163677 5.631184 4.461496 3.869136 2.423261 20 C 4.620036 4.716841 3.185601 2.597358 1.398653 21 C 5.725558 4.675414 2.503589 1.484428 2.454874 22 C 6.874995 5.538970 3.569476 2.581886 3.654805 23 C 8.865187 7.194810 5.641594 4.764794 5.903856 24 C 9.069154 7.624555 5.686667 4.818556 5.815358 25 C 10.433825 9.051078 7.006810 6.189315 7.092032 26 C 11.540055 10.017911 8.129744 7.329975 8.306946 27 C 12.808203 11.342673 9.366908 8.591341 9.504871 28 C 13.081099 11.789954 9.629041 8.875899 9.658337 29 C 12.122089 10.986797 8.706781 7.965342 8.640657 30 C 10.777834 9.615757 7.363935 6.589473 7.307885 31 C 14.456531 13.199756 11.003588 10.272817 11.014416 32 H 1.081355 3.140190 4.473281 5.329261 5.011957 33 H 3.156395 1.079717 2.865415 3.405744 4.216284 34 H 4.558886 3.803441 3.847600 2.806087 2.180527 35 H 6.135870 6.767094 6.220290 5.471926 3.898350 36 H 6.012917 5.289925 2.912356 2.196197 2.686545 37 H 9.687802 7.910269 6.553850 5.712621 6.867916 38 H 11.508676 9.849914 8.174003 7.378426 8.446292 39 H 13.670933 12.123054 10.246284 9.478952 10.436600 40 H 12.514712 11.528847 9.158072 8.455950 9.008482 41 H 10.081307 9.080799 6.732146 5.977616 6.571386 42 H 3.755859 3.344748 1.087251 2.182174 2.839611 43 H 4.117368 2.781159 1.092461 2.160463 3.509906 16 17 18 19 20 16 C 0.000000 17 C 1.390319 0.000000 18 C 2.440289 1.399692 0.000000 19 C 2.789928 2.386512 1.383090 0.000000 20 C 2.400755 2.734704 2.387324 1.368726 0.000000 21 C 3.577277 4.714900 5.021886 4.297487 3.020656 22 C 4.541200 5.716846 6.141759 5.524488 4.323895 23 C 6.510091 7.708690 8.310112 7.850836 6.713660 24 C 6.611467 7.703440 8.075661 7.451301 6.352383 25 C 7.919887 8.923557 9.175549 8.490000 7.466748 26 C 9.046984 10.086791 10.431557 9.814156 8.782877 27 C 10.275168 11.252801 11.506876 10.845579 9.869335 28 C 10.514660 11.391600 11.475645 10.721921 9.825569 29 C 9.567959 10.381036 10.351297 9.528028 8.672772 30 C 8.239492 9.109358 9.147886 8.343043 7.420432 31 C 11.877054 12.706441 12.729177 11.955934 11.111161 32 H 5.086287 5.349879 5.608308 5.499794 5.186759 33 H 4.356340 5.509244 6.414839 6.289359 5.291513 34 H 1.082542 2.132243 3.404937 3.871057 3.401088 35 H 3.406603 2.146630 1.088806 2.178141 3.390800 36 H 3.964999 4.883429 4.881384 3.924970 2.707947 37 H 7.371684 8.576575 9.255496 8.865214 7.743004 38 H 9.091178 10.198619 10.680595 10.150911 9.078627 39 H 11.156344 12.158171 12.472447 11.853039 10.865915 40 H 9.980560 10.696550 10.527131 9.641010 8.875490 41 H 7.573272 8.375070 8.300728 7.424127 6.539928 42 H 4.073143 5.031986 5.120159 4.191339 2.939027 43 H 4.481550 5.720552 6.187857 5.508094 4.195065 21 22 23 24 25 21 C 0.000000 22 C 1.384694 0.000000 23 C 3.813503 2.443755 0.000000 24 C 3.545510 2.238144 1.403966 0.000000 25 C 4.824799 3.621821 2.559531 1.476038 0.000000 26 C 6.048707 4.752699 3.028042 2.515862 1.405303 27 C 7.248909 6.012269 4.415899 3.788504 2.428768 28 C 7.444621 6.358878 5.234035 4.281812 2.805959 29 C 6.493957 5.569463 4.983528 3.769793 2.428725 30 C 5.125115 4.182064 3.805916 2.488500 1.405888 31 C 8.827095 7.775776 6.641531 5.714703 4.238868 32 H 6.659289 7.861383 9.909094 10.069351 11.414947 33 H 4.677711 5.293350 6.635300 7.238017 8.685276 34 H 3.900204 4.641821 6.317314 6.646481 8.019845 35 H 6.055763 7.136156 9.254936 8.987633 10.027087 36 H 1.083963 2.089109 4.476998 3.882873 4.940684 37 H 4.860042 3.506221 1.080626 2.236986 2.944417 38 H 6.233239 4.868732 2.721098 2.752338 2.169374 39 H 8.184116 6.901007 5.068434 4.663442 3.411495 40 H 6.972156 6.208683 5.928485 4.637083 3.411883 41 H 4.494363 3.792039 4.081420 2.678975 2.152083 42 H 2.709068 3.898214 6.118094 5.922536 7.116483 43 H 2.762645 3.466304 5.206150 5.372060 6.686394 26 27 28 29 30 26 C 0.000000 27 C 1.388740 0.000000 28 C 2.417369 1.405088 0.000000 29 C 2.796334 2.432858 1.405622 0.000000 30 C 2.421751 2.796317 2.417277 1.388064 0.000000 31 C 3.726882 2.457721 1.432909 2.459674 3.727645 32 H 12.551982 13.804178 14.029595 13.027728 11.697459 33 H 9.538873 10.891910 11.455009 10.761635 9.391282 34 H 9.033163 10.316692 10.696102 9.861936 8.513198 35 H 11.279638 12.309766 12.225435 11.084174 9.934768 36 H 6.273614 7.347368 7.337322 6.238934 4.937069 37 H 2.891240 4.227785 5.280889 5.316348 4.325013 38 H 1.084126 2.131399 3.391715 3.880331 3.412188 39 H 2.149700 1.084068 2.160740 3.414805 3.880375 40 H 3.880546 3.414652 2.161011 1.084222 2.149528 41 H 3.400649 3.879530 3.401800 2.147205 1.083256 42 H 8.325055 9.476032 9.586796 8.562156 7.273789 43 H 7.701770 8.952513 9.311230 8.495758 7.169050 31 32 33 34 35 31 C 0.000000 32 H 15.391318 0.000000 33 H 12.875629 4.170907 0.000000 34 H 12.085588 5.291436 3.900776 0.000000 35 H 13.436080 6.256297 7.398346 4.272373 0.000000 36 H 8.657177 6.853793 5.460882 4.524900 5.861719 37 H 6.615829 10.746636 7.246014 7.071871 10.185827 38 H 4.587211 12.549465 9.267818 8.948995 11.557093 39 H 2.679033 14.685536 11.606805 11.130222 13.276962 40 H 2.681501 13.371043 11.390483 10.374655 11.202159 41 H 4.604016 10.956017 8.967527 7.960234 9.073593 42 H 10.911691 4.599015 3.845620 4.541223 6.155562 43 H 10.687602 5.143953 2.782359 4.537735 7.269328 36 37 38 39 40 36 H 0.000000 37 H 5.554871 0.000000 38 H 6.630116 2.218985 0.000000 39 H 8.348540 4.668974 2.453193 0.000000 40 H 6.559791 6.341100 4.964510 4.309746 0.000000 41 H 4.127731 4.810143 4.306610 4.963595 2.478984 42 H 2.694391 7.092803 8.499506 10.408727 8.897155 43 H 3.313121 6.038571 7.667281 9.774908 9.025090 41 42 43 41 H 0.000000 42 H 6.535573 0.000000 43 H 6.658053 1.781763 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): 0.3099317 0.0577907 0.0546241 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 2787.3825806543 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-56841.chk" B after Tr= 0.000733 -0.000477 0.000308 Rot= 1.000000 0.000009 -0.000001 -0.000029 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 3.33D-15 for 1814. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3365 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1814. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3020 856. Error on total polarization charges = 0.00847 SCF Done: E(RB3LYP) = -1754.74508023 A.U. after 8 cycles NFock= 8 Conv=0.39D-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 0.000006519 0.000011691 0.000013814 2 9 -0.000005657 -0.000001824 -0.000007843 3 9 -0.000003198 -0.000006887 -0.000009270 4 8 0.000021542 0.000023431 -0.000003746 5 1 -0.000019196 -0.000002617 -0.000005313 6 7 0.000017229 -0.000002302 -0.000010899 7 7 0.000017604 0.000011354 0.000010289 8 7 0.000000896 -0.000000392 -0.000028356 9 7 -0.000001993 0.000003227 0.000002444 10 7 0.000027347 -0.000000526 -0.000000625 11 6 -0.000030387 -0.000009398 0.000009573 12 6 -0.000004403 0.000009148 0.000016643 13 6 -0.000017981 0.000005449 0.000004535 14 6 -0.000002542 -0.000035868 0.000018061 15 6 -0.000000821 0.000024553 0.000005477 16 6 -0.000002428 -0.000006835 -0.000003182 17 6 0.000004036 0.000023072 0.000010220 18 6 0.000000850 -0.000030126 -0.000000277 19 6 -0.000010869 0.000024632 -0.000012761 20 6 0.000017915 -0.000017612 0.000022629 21 6 0.000008108 0.000000923 -0.000021862 22 6 -0.000008413 -0.000016930 0.000005312 23 6 -0.000002104 -0.000003812 -0.000013696 24 6 -0.000000612 0.000007322 0.000014746 25 6 0.000004329 0.000005876 -0.000005724 26 6 -0.000003183 0.000004967 -0.000006075 27 6 0.000003723 0.000011401 -0.000002093 28 6 0.000023502 -0.000003919 -0.000004083 29 6 0.000001987 -0.000005537 0.000009661 30 6 0.000003259 -0.000013009 -0.000006829 31 6 -0.000050392 0.000001360 0.000006153 32 1 0.000000584 0.000000162 -0.000002558 33 1 -0.000001539 -0.000006101 -0.000000874 34 1 -0.000003495 -0.000001445 -0.000006889 35 1 -0.000003456 0.000003121 -0.000001471 36 1 0.000002583 0.000004079 0.000003737 37 1 0.000000959 -0.000006062 0.000001362 38 1 -0.000000880 -0.000006610 -0.000002393 39 1 0.000000865 -0.000002197 0.000003820 40 1 0.000001160 0.000002212 0.000002282 41 1 0.000000637 0.000001989 -0.000002724 42 1 0.000002426 0.000006528 -0.000000663 43 1 0.000005491 -0.000006487 -0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050392 RMS 0.000011813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044150 RMS 0.000006298 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= -6.70D-08 DEPred=-9.72D-08 R= 6.89D-01 Trust test= 6.89D-01 RLast= 3.37D-03 DXMaxT set to 1.19D-01 ITU= 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00230 0.00355 0.00889 0.01077 0.01090 Eigenvalues --- 0.01214 0.01455 0.01498 0.01598 0.01695 Eigenvalues --- 0.01733 0.01762 0.01945 0.01986 0.02009 Eigenvalues --- 0.02019 0.02025 0.02081 0.02084 0.02093 Eigenvalues --- 0.02128 0.02129 0.02147 0.02162 0.02166 Eigenvalues --- 0.02189 0.02237 0.02264 0.02295 0.02330 Eigenvalues --- 0.02405 0.02446 0.02449 0.03213 0.04079 Eigenvalues --- 0.04359 0.05469 0.05577 0.07151 0.07570 Eigenvalues --- 0.07936 0.08146 0.09447 0.12539 0.13207 Eigenvalues --- 0.15769 0.15825 0.15993 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16007 0.16076 0.16103 Eigenvalues --- 0.16351 0.17582 0.20107 0.22027 0.22227 Eigenvalues --- 0.22885 0.23001 0.23370 0.23570 0.23679 Eigenvalues --- 0.23875 0.24071 0.24647 0.24875 0.24967 Eigenvalues --- 0.25004 0.25060 0.25174 0.25616 0.25779 Eigenvalues --- 0.26218 0.27089 0.29565 0.32700 0.33395 Eigenvalues --- 0.34394 0.34551 0.35001 0.35062 0.35260 Eigenvalues --- 0.35369 0.35390 0.35424 0.35555 0.35622 Eigenvalues --- 0.35855 0.35894 0.36061 0.36760 0.37625 Eigenvalues --- 0.38833 0.40476 0.40809 0.41203 0.41885 Eigenvalues --- 0.42831 0.43545 0.44021 0.44774 0.45140 Eigenvalues --- 0.45491 0.45915 0.46085 0.46214 0.47850 Eigenvalues --- 0.48394 0.49248 0.50539 0.50682 0.51919 Eigenvalues --- 0.52380 0.52960 0.54108 0.54787 0.55023 Eigenvalues --- 0.58750 0.64223 1.25626 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.03251642D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84444 0.58903 -0.19586 -0.22256 -0.00315 RFO-DIIS coefs: -0.00203 -0.00562 -0.00425 Iteration 1 RMS(Cart)= 0.00051559 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38412 -0.00001 0.00007 -0.00010 -0.00003 3.38409 R2 3.21233 -0.00001 0.00004 -0.00009 -0.00006 3.21227 R3 2.55982 0.00001 -0.00006 0.00007 0.00002 2.55984 R4 2.60743 -0.00001 -0.00004 0.00006 0.00002 2.60746 R5 1.83123 0.00002 -0.00005 0.00005 -0.00000 1.83123 R6 2.68362 -0.00002 0.00019 -0.00019 -0.00000 2.68362 R7 2.57960 -0.00000 0.00002 -0.00001 0.00001 2.57961 R8 2.50112 0.00000 -0.00005 0.00007 0.00002 2.50114 R9 2.57720 -0.00001 0.00000 0.00000 0.00001 2.57720 R10 2.50186 0.00000 -0.00002 0.00002 -0.00000 2.50186 R11 2.55642 -0.00001 0.00003 -0.00005 -0.00002 2.55640 R12 2.73848 0.00000 -0.00004 0.00005 0.00002 2.73849 R13 2.54140 0.00000 -0.00003 0.00004 0.00001 2.54142 R14 2.54325 -0.00000 0.00002 -0.00003 -0.00001 2.54324 R15 2.19911 -0.00001 0.00001 -0.00001 0.00000 2.19911 R16 2.04346 0.00000 -0.00002 0.00002 0.00001 2.04347 R17 2.04037 0.00001 -0.00002 0.00002 0.00001 2.04038 R18 2.94573 -0.00000 -0.00004 0.00003 -0.00001 2.94572 R19 2.05461 0.00001 -0.00000 0.00001 0.00000 2.05461 R20 2.06445 0.00001 -0.00003 0.00003 0.00001 2.06446 R21 2.97416 0.00001 -0.00010 0.00002 -0.00008 2.97409 R22 2.80516 -0.00001 0.00001 0.00001 0.00002 2.80518 R23 2.64841 0.00001 -0.00002 0.00003 0.00001 2.64842 R24 2.64307 -0.00001 0.00006 -0.00004 0.00002 2.64309 R25 2.62732 0.00000 0.00001 -0.00001 -0.00000 2.62732 R26 2.04571 0.00000 -0.00001 0.00002 0.00001 2.04572 R27 2.64503 -0.00002 0.00008 -0.00011 -0.00002 2.64501 R28 2.61366 0.00001 -0.00005 0.00009 0.00004 2.61370 R29 2.05755 0.00000 -0.00001 0.00002 0.00001 2.05756 R30 2.58652 0.00002 -0.00008 0.00011 0.00002 2.58654 R31 2.61669 0.00001 -0.00004 0.00004 0.00000 2.61669 R32 2.04839 0.00000 -0.00000 0.00001 0.00001 2.04840 R33 2.65311 0.00001 -0.00004 0.00007 0.00003 2.65314 R34 2.04209 0.00001 -0.00002 0.00003 0.00001 2.04210 R35 2.78931 -0.00001 0.00004 -0.00006 -0.00002 2.78929 R36 2.65564 -0.00000 0.00001 -0.00002 -0.00001 2.65563 R37 2.65674 -0.00001 0.00003 -0.00004 -0.00001 2.65673 R38 2.62434 0.00000 -0.00002 0.00003 0.00002 2.62435 R39 2.04870 0.00001 -0.00002 0.00003 0.00000 2.04870 R40 2.65523 -0.00001 0.00002 -0.00003 -0.00001 2.65522 R41 2.04859 0.00000 -0.00001 0.00001 0.00000 2.04859 R42 2.65624 -0.00000 0.00002 -0.00002 -0.00000 2.65624 R43 2.70781 0.00001 -0.00004 0.00005 0.00001 2.70782 R44 2.62306 0.00001 -0.00003 0.00004 0.00001 2.62307 R45 2.04888 0.00000 -0.00001 0.00001 -0.00000 2.04888 R46 2.04706 0.00000 -0.00002 0.00002 0.00000 2.04706 A1 1.55032 0.00000 -0.00004 0.00005 0.00001 1.55034 A2 1.90579 -0.00000 0.00002 -0.00003 -0.00001 1.90578 A3 1.78902 -0.00001 -0.00003 0.00003 0.00000 1.78902 A4 1.78501 -0.00001 -0.00003 0.00004 0.00001 1.78502 A5 1.91122 0.00001 0.00000 0.00000 0.00001 1.91123 A6 2.11155 -0.00000 -0.00004 0.00007 0.00002 2.11157 A7 2.26011 -0.00001 0.00004 -0.00007 -0.00003 2.26008 A8 1.96473 0.00000 -0.00001 0.00002 0.00001 1.96474 A9 2.01164 0.00001 0.00004 -0.00006 -0.00001 2.01163 A10 2.15013 -0.00001 -0.00002 0.00001 -0.00000 2.15012 A11 2.12139 -0.00000 -0.00002 0.00004 0.00001 2.12141 A12 1.92787 -0.00000 0.00002 -0.00002 -0.00000 1.92787 A13 2.21392 -0.00000 0.00002 -0.00001 0.00002 2.21393 A14 2.14139 0.00000 -0.00004 0.00003 -0.00001 2.14138 A15 1.96931 -0.00000 -0.00000 -0.00001 -0.00001 1.96930 A16 1.87576 -0.00000 0.00002 -0.00003 -0.00000 1.87576 A17 1.90538 -0.00000 0.00004 -0.00007 -0.00002 1.90536 A18 1.91689 0.00000 0.00003 -0.00000 0.00002 1.91692 A19 1.88241 0.00000 -0.00004 0.00006 0.00002 1.88243 A20 1.91387 0.00000 -0.00005 0.00004 -0.00001 1.91386 A21 1.83145 0.00000 0.00001 -0.00002 -0.00001 1.83144 A22 1.95004 -0.00000 0.00016 -0.00019 -0.00002 1.95001 A23 1.95473 0.00001 -0.00019 0.00023 0.00003 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-0.00000 2.06902 A61 2.09129 0.00000 -0.00001 0.00002 0.00000 2.09129 A62 2.09897 -0.00000 -0.00001 0.00000 -0.00000 2.09897 A63 2.09292 -0.00000 0.00002 -0.00002 -0.00000 2.09292 A64 2.09256 -0.00000 0.00002 -0.00002 -0.00000 2.09256 A65 2.09426 0.00000 -0.00002 0.00002 0.00000 2.09426 A66 2.09636 0.00000 -0.00000 0.00000 -0.00000 2.09636 A67 2.09133 0.00000 -0.00001 0.00001 -0.00000 2.09133 A68 2.09237 -0.00000 0.00002 -0.00002 -0.00000 2.09237 A69 2.09948 0.00000 -0.00001 0.00001 0.00000 2.09949 A70 2.10746 -0.00000 0.00001 -0.00000 0.00000 2.10746 A71 2.07875 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09697 0.00000 -0.00001 0.00000 -0.00001 2.09696 A73 3.14107 0.00000 -0.00000 -0.00000 -0.00001 3.14107 A74 3.14074 0.00004 0.00057 0.00044 0.00101 3.14176 D1 -0.00614 0.00000 -0.00003 0.00013 0.00010 -0.00604 D2 3.08823 0.00000 0.00004 0.00005 0.00009 3.08832 D3 0.00033 -0.00000 -0.00000 -0.00007 -0.00007 0.00026 D4 3.13507 -0.00000 0.00002 -0.00000 0.00001 3.13508 D5 -2.91204 0.00000 0.00062 0.00006 0.00069 -2.91135 D6 -0.81465 0.00000 0.00079 -0.00007 0.00072 -0.81393 D7 1.27445 0.00000 0.00070 -0.00003 0.00068 1.27512 D8 0.00231 0.00001 -0.00002 0.00020 0.00017 0.00249 D9 3.13694 -0.00000 0.00001 -0.00003 -0.00002 3.13691 D10 -0.00424 -0.00000 0.00003 -0.00012 -0.00009 -0.00432 D11 3.13645 -0.00000 0.00006 -0.00011 -0.00006 3.13639 D12 -0.00316 0.00001 0.00002 0.00009 0.00011 -0.00305 D13 -3.12057 0.00001 0.00006 0.00009 0.00015 -3.12042 D14 0.00051 -0.00001 0.00000 -0.00018 -0.00018 0.00033 D15 -3.13424 0.00000 -0.00003 0.00004 0.00002 -3.13423 D16 0.00491 -0.00000 -0.00003 0.00002 -0.00001 0.00489 D17 -3.13582 -0.00000 -0.00006 0.00001 -0.00004 -3.13587 D18 3.11963 -0.00000 -0.00008 0.00002 -0.00006 3.11958 D19 -0.02110 -0.00000 -0.00010 0.00002 -0.00009 -0.02118 D20 1.79415 -0.00000 -0.00012 -0.00004 -0.00016 1.79398 D21 -0.32165 -0.00000 -0.00017 -0.00002 -0.00018 -0.32183 D22 -2.39629 0.00000 -0.00014 -0.00001 -0.00016 -2.39645 D23 -1.31791 -0.00000 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0.00002 0.00004 1.99317 D42 -1.09499 0.00000 0.00007 -0.00005 0.00003 -1.09496 D43 -2.18511 -0.00001 0.00005 -0.00001 0.00004 -2.18507 D44 1.00995 -0.00000 0.00010 -0.00007 0.00003 1.00998 D45 0.12334 0.00000 -0.00035 0.00015 -0.00020 0.12314 D46 -3.01513 0.00000 -0.00025 0.00008 -0.00017 -3.01529 D47 -1.91378 -0.00000 -0.00025 0.00005 -0.00021 -1.91399 D48 1.23094 -0.00000 -0.00015 -0.00003 -0.00018 1.23076 D49 2.26275 0.00000 -0.00030 0.00007 -0.00023 2.26251 D50 -0.87572 0.00000 -0.00020 -0.00000 -0.00020 -0.87592 D51 -3.10992 0.00000 -0.00006 0.00000 -0.00006 -3.10998 D52 -0.02642 -0.00000 -0.00007 0.00005 -0.00002 -0.02644 D53 -0.01988 -0.00000 -0.00012 0.00008 -0.00004 -0.01992 D54 3.06363 -0.00000 -0.00013 0.00012 -0.00001 3.06362 D55 0.05389 0.00000 0.00018 -0.00005 0.00013 0.05402 D56 -3.13068 -0.00000 0.00015 -0.00004 0.00011 -3.13056 D57 -3.03533 0.00000 0.00023 -0.00012 0.00011 -3.03523 D58 0.06328 0.00000 0.00020 -0.00010 0.00010 0.06338 D59 -3.13813 -0.00000 0.00006 -0.00013 -0.00007 -3.13820 D60 -0.05176 0.00000 -0.00006 0.00003 -0.00003 -0.05179 D61 0.05943 -0.00000 0.00007 -0.00017 -0.00010 0.05933 D62 -3.13738 0.00000 -0.00005 -0.00002 -0.00006 -3.13745 D63 -3.11681 0.00000 0.00003 0.00006 0.00009 -3.11672 D64 0.08220 0.00000 0.00007 0.00004 0.00011 0.08231 D65 0.08074 0.00000 0.00015 -0.00010 0.00005 0.08079 D66 -3.00343 -0.00000 0.00019 -0.00012 0.00007 -3.00337 D67 -0.03722 -0.00000 -0.00007 0.00007 0.00000 -0.03722 D68 3.04423 0.00000 -0.00011 0.00010 -0.00001 3.04422 D69 3.06327 -0.00000 -0.00014 0.00005 -0.00009 3.06318 D70 -0.03438 0.00000 -0.00011 0.00003 -0.00008 -0.03446 D71 0.06643 0.00001 -0.00006 0.00016 0.00010 0.06653 D72 -3.12665 0.00000 0.00001 0.00007 0.00009 -3.12656 D73 -3.07824 0.00000 -0.00016 0.00023 0.00007 -3.07818 D74 0.01186 0.00000 -0.00009 0.00015 0.00006 0.01192 D75 0.00562 0.00000 0.00003 0.00000 0.00003 0.00565 D76 3.13769 0.00000 0.00002 0.00002 0.00004 3.13773 D77 -3.12846 -0.00000 0.00001 -0.00007 -0.00006 -3.12853 D78 0.00361 -0.00000 -0.00000 -0.00005 -0.00006 0.00355 D79 -3.08553 -0.00000 -0.00025 -0.00022 -0.00047 -3.08600 D80 0.05598 -0.00000 -0.00025 -0.00019 -0.00045 0.05553 D81 0.06608 -0.00000 -0.00023 -0.00024 -0.00047 0.06560 D82 -3.07560 -0.00000 -0.00024 -0.00021 -0.00045 -3.07605 D83 -3.13929 -0.00000 -0.00001 0.00000 -0.00000 -3.13930 D84 0.00719 -0.00000 -0.00003 -0.00002 -0.00004 0.00715 D85 0.00238 -0.00000 -0.00000 -0.00002 -0.00003 0.00236 D86 -3.13432 -0.00000 -0.00002 -0.00004 -0.00006 -3.13438 D87 3.13950 0.00000 0.00001 -0.00001 0.00000 3.13951 D88 -0.00104 -0.00000 0.00001 -0.00001 0.00000 -0.00104 D89 -0.00217 0.00000 0.00000 0.00002 0.00002 -0.00215 D90 3.14047 0.00000 0.00000 0.00002 0.00002 3.14049 D91 -0.00088 0.00000 0.00001 0.00002 0.00002 -0.00086 D92 -3.14078 -0.00000 -0.00001 -0.00000 -0.00001 -3.14078 D93 3.13592 0.00000 0.00003 0.00004 0.00006 3.13599 D94 -0.00397 0.00000 0.00001 0.00002 0.00003 -0.00394 D95 -0.00086 -0.00000 -0.00001 -0.00000 -0.00002 -0.00088 D96 3.14139 -0.00000 -0.00003 -0.00002 -0.00005 3.14134 D97 3.13903 -0.00000 0.00000 0.00001 0.00001 3.13905 D98 -0.00190 -0.00000 -0.00001 -0.00001 -0.00002 -0.00192 D99 0.00107 0.00000 0.00001 0.00000 0.00002 0.00109 D100 -3.14106 0.00000 0.00001 -0.00001 0.00000 -3.14106 D101 -3.14118 0.00000 0.00003 0.00002 0.00005 -3.14113 D102 -0.00013 0.00000 0.00002 0.00001 0.00003 -0.00010 D103 0.00046 -0.00000 -0.00001 -0.00001 -0.00002 0.00044 D104 3.14099 -0.00000 -0.00001 -0.00001 -0.00002 3.14097 D105 -3.14059 0.00000 -0.00000 0.00000 -0.00000 -3.14059 D106 -0.00006 0.00000 -0.00000 0.00000 -0.00000 -0.00006 Item Value Threshold Converged? Maximum Force 0.000044 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.002866 0.000006 NO RMS Displacement 0.000516 0.000004 NO Predicted change in Energy=-4.812255D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175209 5.328461 7.729757 2 9 0 -0.350744 7.444476 1.382160 3 9 0 2.913209 10.178851 4.807987 4 8 0 2.682065 5.922270 5.015135 5 1 0 1.732522 5.732374 4.978355 6 7 0 5.245789 6.054908 1.649154 7 7 0 4.963654 8.133574 2.519810 8 7 0 4.760594 7.180713 3.474149 9 7 0 1.861257 7.714560 8.756425 10 7 0 -0.061845 9.164435 15.993678 11 6 0 5.250140 7.405622 1.451730 12 6 0 4.930649 5.953639 2.930638 13 6 0 4.389156 7.546377 4.826316 14 6 0 2.873890 7.325597 5.118039 15 6 0 1.984445 8.112492 4.085283 16 6 0 1.175692 7.416001 3.177000 17 6 0 0.428465 8.133633 2.249832 18 6 0 0.411412 9.533122 2.234328 19 6 0 1.241757 10.204486 3.113413 20 6 0 2.019595 9.508018 3.998479 21 6 0 2.519265 7.837997 6.465348 22 6 0 2.178671 7.114210 7.595617 23 6 0 1.750198 5.487217 9.367954 24 6 0 1.628714 6.833614 9.746928 25 6 0 1.267901 7.313319 11.095393 26 6 0 1.082861 6.425212 12.168654 27 6 0 0.740854 6.896619 13.429380 28 6 0 0.577975 8.276398 13.638992 29 6 0 0.762741 9.173599 12.572849 30 6 0 1.104238 8.692009 11.316588 31 6 0 0.224821 8.766757 14.938253 32 1 0 5.476187 7.863895 0.498723 33 1 0 4.814914 5.042930 3.498979 34 1 0 1.151774 6.334475 3.136516 35 1 0 -0.289937 10.040040 1.573531 36 1 0 2.521015 8.914474 6.592547 37 1 0 1.601541 4.608915 9.979713 38 1 0 1.208428 5.357164 12.031401 39 1 0 0.600754 6.204555 14.251950 40 1 0 0.637498 10.238299 12.734913 41 1 0 1.247335 9.378720 10.491118 42 1 0 4.641933 8.595094 4.962022 43 1 0 4.958410 6.936876 5.531962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.151919 0.000000 3 F 5.710313 5.465024 0.000000 4 O 2.824657 4.971272 4.267883 0.000000 5 H 2.815907 4.494876 4.603716 0.969043 0.000000 6 N 6.850542 5.772639 5.694389 4.233214 4.850840 7 N 6.541226 5.478315 3.690967 4.040070 4.717035 8 N 5.312745 5.529174 3.765739 2.877256 3.678253 9 N 2.616501 7.703614 4.771739 4.228862 4.268424 10 N 9.381444 14.715236 11.618936 11.771537 11.676306 11 C 7.292697 5.601450 4.941306 4.636076 5.254567 12 C 5.569097 5.702060 5.044494 3.066308 3.803961 13 C 4.272082 5.859970 3.018058 2.363798 3.220470 14 C 3.361217 4.936516 2.870320 1.420111 1.964839 15 C 4.590143 3.634037 2.377970 2.479592 2.554605 16 C 5.107294 2.356325 3.648620 2.806979 2.527754 17 C 6.399194 1.354607 4.111085 4.197111 3.861535 18 C 7.140721 2.381074 3.646872 5.091857 4.870390 19 C 6.779203 3.626424 2.380334 4.901879 4.870179 20 C 5.604939 4.089234 1.379806 3.785504 3.911272 21 C 2.831056 5.850693 2.895105 2.408242 2.695136 22 C 1.790783 6.716700 4.207428 2.886695 2.993088 23 C 1.699861 8.486326 6.645098 4.472659 4.396475 24 C 2.575484 8.617468 6.101941 4.932541 4.895180 25 C 4.011280 9.848050 7.102801 6.395655 6.335093 26 C 4.701052 10.928979 8.462825 7.347329 7.252757 27 C 6.082942 12.108973 9.477372 8.690062 8.588288 28 C 6.794155 12.320087 9.330557 9.183682 9.100091 29 C 6.343161 11.378103 8.119613 8.448313 8.393976 30 C 5.032473 10.117617 6.917005 7.061820 7.023345 31 C 8.221210 13.632584 10.575619 10.611193 10.520466 32 H 8.343425 5.908426 5.522467 5.654645 6.214943 33 H 4.994904 6.077201 5.630957 2.760619 3.487840 34 H 4.812209 2.562699 4.547054 2.457827 2.022910 35 H 8.134805 2.603319 4.554242 6.134613 5.851424 36 H 3.777872 6.128298 2.221963 3.386363 3.654189 37 H 2.430873 9.261195 7.713068 5.247806 5.127660 38 H 4.409039 10.963313 8.850574 7.191588 7.082437 39 H 6.766494 12.964345 10.503852 9.472607 9.354326 40 H 7.177927 11.733161 8.247336 9.077628 9.036959 41 H 4.989053 9.448188 5.976062 6.632637 6.627351 42 H 4.941253 6.250293 2.349575 3.314800 4.081679 43 H 3.894036 6.757635 3.900947 2.545247 3.487643 6 7 8 9 10 6 N 0.000000 7 N 2.271232 0.000000 8 N 2.198512 1.363796 0.000000 9 N 8.045048 6.978238 6.049263 0.000000 10 N 15.607867 14.417470 13.562068 7.627470 0.000000 11 C 1.365073 1.323927 2.092944 8.058444 15.581362 12 C 1.323544 2.218555 1.352787 6.816289 14.348422 13 C 3.612846 2.448432 1.449149 4.675929 12.130107 14 C 4.390185 3.430851 2.506595 3.796652 11.413999 15 C 4.561221 3.365537 2.991438 4.689680 12.128634 16 C 4.555499 3.910942 3.604883 5.629309 12.994451 17 C 5.280958 4.543218 4.601560 6.675647 13.791166 18 C 5.984279 4.771074 5.097683 6.924375 13.772423 19 C 5.949397 4.300415 4.653553 6.198960 12.987776 20 C 5.277463 3.569740 3.633778 5.087200 12.179295 21 C 5.814556 4.650771 3.795109 2.386890 9.960454 22 C 6.774197 5.878695 4.863872 1.344860 8.930329 23 C 8.492426 8.014149 6.831351 2.312436 7.791383 24 C 8.903009 8.064922 7.019752 1.345823 6.878415 25 C 10.326597 9.374008 8.384500 2.446188 5.402597 26 C 11.319319 10.539415 9.470530 3.729830 4.841952 27 C 12.640278 11.763538 10.739909 4.874509 3.516097 28 C 13.056788 11.953694 11.046215 5.079561 2.596637 29 C 12.212742 10.944995 10.136112 4.230913 3.518821 30 C 10.842787 9.622383 8.783895 2.843048 4.843357 31 C 14.462517 13.306960 12.430385 6.480744 1.163721 32 H 2.156156 2.102429 3.135597 9.015523 16.506206 33 H 2.152116 3.245455 2.138617 6.595637 14.031646 34 H 4.364786 4.259990 3.722055 5.830213 13.220748 35 H 6.821383 5.668358 6.107043 7.850444 14.448507 36 H 6.327610 4.812846 4.212606 2.560750 9.752687 37 H 9.207044 8.909388 7.675685 3.347972 7.725761 38 H 11.161460 10.596251 9.442975 4.087661 5.639906 39 H 13.432394 12.664878 11.593884 5.836933 3.497648 40 H 12.713424 11.291317 10.588225 4.867773 3.501687 41 H 10.257469 8.882745 8.149361 2.481026 5.660216 42 H 4.218090 2.506173 2.056288 4.785916 12.006128 43 H 3.992073 3.241168 2.081629 4.538095 11.815773 11 12 13 14 15 11 C 0.000000 12 C 2.097021 0.000000 13 C 3.485532 2.534487 0.000000 14 C 4.369758 3.301098 1.558806 0.000000 15 C 4.254413 3.830662 2.579196 1.573818 0.000000 16 C 4.424679 4.037189 3.614359 2.580636 1.401484 17 C 4.941205 5.048319 4.761325 3.854820 2.406325 18 C 5.343407 5.806982 5.146650 4.387796 2.814010 19 C 5.163522 5.631255 4.461581 3.869159 2.423336 20 C 4.619785 4.716792 3.185618 2.597343 1.398664 21 C 5.725468 4.675441 2.503589 1.484437 2.454809 22 C 6.875040 5.539163 3.569599 2.581938 3.654687 23 C 8.865465 7.195266 5.641872 4.764882 5.903690 24 C 9.069301 7.624890 5.686871 4.818623 5.815179 25 C 10.433934 9.051390 7.006987 6.189354 7.091809 26 C 11.540359 10.018423 8.130101 7.330051 8.306664 27 C 12.808467 11.343155 9.367230 8.591405 9.504579 28 C 13.081159 11.790243 9.629189 8.875916 9.658074 29 C 12.121954 10.986894 8.706751 7.965315 8.640445 30 C 10.777695 9.615833 7.363884 6.589443 7.307693 31 C 14.456584 13.200048 11.003740 10.272833 11.014141 32 H 1.081357 3.140207 4.473311 5.329146 5.011734 33 H 3.156416 1.079721 2.865370 3.405804 4.216340 34 H 4.558778 3.803592 3.847697 2.806144 2.180561 35 H 6.135751 6.767195 6.220360 5.471887 3.898353 36 H 6.012716 5.289845 2.912252 2.196184 2.686533 37 H 9.688155 7.910797 6.554158 5.712715 6.867750 38 H 11.509172 9.850614 8.174529 7.378554 8.445995 39 H 13.671320 12.123657 10.246709 9.479041 10.436281 40 H 12.514421 11.528802 9.157909 8.455888 9.008298 41 H 10.080976 9.080685 6.731901 5.977538 6.571254 42 H 3.755916 3.344722 1.087253 2.182187 2.839687 43 H 4.117417 2.781081 1.092464 2.160476 3.509903 16 17 18 19 20 16 C 0.000000 17 C 1.390318 0.000000 18 C 2.440278 1.399679 0.000000 19 C 2.789993 2.386555 1.383109 0.000000 20 C 2.400736 2.734665 2.387282 1.368738 0.000000 21 C 3.577219 4.714808 5.021755 4.297414 3.020609 22 C 4.541059 5.716630 6.141479 5.524289 4.323774 23 C 6.509853 7.708318 8.309652 7.850505 6.713469 24 C 6.611230 7.703058 8.075168 7.450909 6.352156 25 C 7.919595 8.923089 9.174943 8.489496 7.466453 26 C 9.046554 10.086128 10.430762 9.813540 8.782535 27 C 10.274733 11.252114 11.506036 10.844910 9.868965 28 C 10.514315 11.391036 11.474906 10.721285 9.825204 29 C 9.567741 10.380652 10.350735 9.527493 8.672447 30 C 8.239308 9.109035 9.147400 8.342577 7.420139 31 C 11.876690 12.705839 12.728388 11.955253 11.110775 32 H 5.086062 5.349639 5.608082 5.499579 5.186469 33 H 4.356497 5.509424 6.414982 6.289498 5.291532 34 H 1.082548 2.132219 3.404912 3.871126 3.401098 35 H 3.406577 2.146596 1.088811 2.178156 3.390777 36 H 3.965007 4.883406 4.881314 3.924922 2.707934 37 H 7.371431 8.576177 9.255011 8.864872 7.742812 38 H 9.090671 10.197854 10.679724 10.150279 9.078293 39 H 11.155836 12.157379 12.471506 11.852314 10.865525 40 H 9.980417 10.696272 10.526665 9.640516 8.875178 41 H 7.573224 8.374937 8.300433 7.423776 6.539683 42 H 4.073253 5.032120 5.120305 4.191504 2.939133 43 H 4.481557 5.720577 6.187897 5.508191 4.195112 21 22 23 24 25 21 C 0.000000 22 C 1.384695 0.000000 23 C 3.813497 2.443742 0.000000 24 C 3.545510 2.238153 1.403981 0.000000 25 C 4.824781 3.621820 2.559551 1.476028 0.000000 26 C 6.048713 4.752704 3.028051 2.515851 1.405299 27 C 7.248909 6.012276 4.415922 3.788498 2.428768 28 C 7.444594 6.358875 5.234062 4.281803 2.805961 29 C 6.493903 5.569451 4.983556 3.769784 2.428726 30 C 5.125053 4.182043 3.805933 2.488481 1.405880 31 C 8.827072 7.775780 6.641565 5.714701 4.238877 32 H 6.659179 7.861396 9.909332 10.069450 11.414999 33 H 4.677793 5.293621 6.635868 7.238459 8.685705 34 H 3.900222 4.641776 6.317182 6.646365 8.019685 35 H 6.055616 7.135827 9.254371 8.987036 10.026352 36 H 1.083968 2.089091 4.476956 3.882821 4.940608 37 H 4.860037 3.506208 1.080631 2.237010 2.944462 38 H 6.233280 4.868754 2.721099 2.752337 2.169375 39 H 8.184131 6.901019 5.068453 4.663436 3.411495 40 H 6.972083 6.208665 5.928515 4.637073 3.411883 41 H 4.494269 3.792007 4.081441 2.678961 2.152081 42 H 2.709041 3.898269 6.118274 5.922637 7.116550 43 H 2.762726 3.466564 5.206628 5.372474 6.686803 26 27 28 29 30 26 C 0.000000 27 C 1.388748 0.000000 28 C 2.417373 1.405082 0.000000 29 C 2.796334 2.432851 1.405621 0.000000 30 C 2.421744 2.796312 2.417280 1.388071 0.000000 31 C 3.726895 2.457723 1.432916 2.459678 3.727656 32 H 12.552228 13.804379 14.029587 13.027525 11.697261 33 H 9.539507 10.892520 11.455428 10.761861 9.391481 34 H 9.032858 10.316391 10.695902 9.861864 8.513155 35 H 11.278662 12.308728 12.224527 11.083495 9.934188 36 H 6.273570 7.347312 7.337229 6.238804 4.936933 37 H 2.891267 4.227833 5.280951 5.316416 4.325066 38 H 1.084127 2.131406 3.391717 3.880332 3.412184 39 H 2.149706 1.084068 2.160734 3.414798 3.880370 40 H 3.880545 3.414643 2.161008 1.084221 2.149536 41 H 3.400646 3.879527 3.401804 2.147210 1.083259 42 H 8.325319 9.476254 9.586821 8.561979 7.273596 43 H 7.702426 8.953134 9.311631 8.495920 7.169173 31 32 33 34 35 31 C 0.000000 32 H 15.391297 0.000000 33 H 12.876057 4.170930 0.000000 34 H 12.085373 5.291278 3.901033 0.000000 35 H 13.435104 6.256118 7.398511 4.272314 0.000000 36 H 8.657085 6.853572 5.460860 4.524972 5.861645 37 H 6.615900 10.746951 7.246658 7.071718 10.185221 38 H 4.587221 12.549905 9.268641 8.948594 11.556015 39 H 2.679033 14.685861 11.607537 11.129842 13.275790 40 H 2.681500 13.370679 11.390573 10.374659 11.201603 41 H 4.604025 10.955630 8.967536 7.960322 9.073252 42 H 10.911716 4.599094 3.845555 4.541375 6.155737 43 H 10.688014 5.144021 2.782201 4.537788 7.269385 36 37 38 39 40 36 H 0.000000 37 H 5.554833 0.000000 38 H 6.630118 2.218972 0.000000 39 H 8.348504 4.669009 2.453197 0.000000 40 H 6.559634 6.341172 4.964511 4.309738 0.000000 41 H 4.127546 4.810201 4.306611 4.963592 2.478991 42 H 2.694237 7.093013 8.499957 10.409062 8.896823 43 H 3.313100 6.039078 7.668153 9.775667 9.025086 41 42 43 41 H 0.000000 42 H 6.535156 0.000000 43 H 6.657920 1.781762 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): 0.3099271 0.0577914 0.0546258 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 2787.3875467041 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-56841.chk" B after Tr= 0.000484 -0.000330 0.000255 Rot= 1.000000 0.000006 -0.000003 -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= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1790. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2863 148. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1790. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3439 2661. Error on total polarization charges = 0.00847 SCF Done: E(RB3LYP) = -1754.74508026 A.U. after 7 cycles NFock= 7 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 0.000001538 0.000009339 -0.000008414 2 9 -0.000005092 0.000001446 -0.000001809 3 9 -0.000007256 -0.000007260 -0.000009035 4 8 0.000019355 0.000020341 0.000004170 5 1 -0.000017199 -0.000004454 0.000005618 6 7 -0.000001955 -0.000004514 -0.000010085 7 7 -0.000004917 0.000015613 0.000008814 8 7 0.000005316 0.000005580 -0.000022530 9 7 -0.000005219 0.000003643 -0.000000473 10 7 -0.000007887 -0.000003478 -0.000010006 11 6 -0.000003221 -0.000017578 0.000021557 12 6 0.000002435 0.000005980 0.000004974 13 6 -0.000006743 0.000011108 -0.000000474 14 6 0.000002447 -0.000044623 0.000019430 15 6 -0.000009683 0.000038888 -0.000006505 16 6 -0.000006905 -0.000011381 -0.000001917 17 6 0.000008407 0.000013155 0.000007401 18 6 -0.000001246 -0.000012832 -0.000000986 19 6 -0.000012054 0.000004306 -0.000014262 20 6 0.000022558 -0.000010646 0.000025658 21 6 0.000008635 0.000001920 -0.000019620 22 6 -0.000002560 -0.000014029 0.000006557 23 6 0.000000287 -0.000001136 0.000001430 24 6 -0.000000470 0.000000555 0.000003958 25 6 0.000003004 0.000002229 -0.000004815 26 6 -0.000001714 0.000005308 0.000003672 27 6 0.000001218 0.000003716 -0.000008124 28 6 -0.000007336 -0.000001586 -0.000007775 29 6 -0.000000476 -0.000007849 0.000002999 30 6 0.000004246 -0.000002166 -0.000000186 31 6 0.000019310 0.000005198 0.000019868 32 1 -0.000000900 0.000000003 -0.000000446 33 1 -0.000000441 -0.000005081 -0.000003972 34 1 -0.000001073 0.000001411 -0.000008728 35 1 -0.000000857 0.000003900 -0.000000171 36 1 0.000001183 0.000002468 0.000002405 37 1 0.000001584 -0.000003183 0.000000846 38 1 -0.000000331 -0.000004899 -0.000001653 39 1 -0.000000077 -0.000002471 0.000003219 40 1 0.000000196 0.000002641 0.000001503 41 1 0.000000966 0.000000609 -0.000000966 42 1 0.000001054 0.000005194 -0.000000833 43 1 0.000001873 -0.000005383 -0.000000292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044623 RMS 0.000009765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021784 RMS 0.000005101 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= -2.82D-08 DEPred=-4.81D-08 R= 5.86D-01 Trust test= 5.86D-01 RLast= 2.05D-03 DXMaxT set to 1.19D-01 ITU= 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00230 0.00313 0.00887 0.01075 0.01087 Eigenvalues --- 0.01345 0.01455 0.01517 0.01597 0.01696 Eigenvalues --- 0.01733 0.01760 0.01944 0.01990 0.02013 Eigenvalues --- 0.02019 0.02033 0.02084 0.02092 0.02127 Eigenvalues --- 0.02129 0.02142 0.02150 0.02164 0.02167 Eigenvalues --- 0.02190 0.02237 0.02261 0.02304 0.02332 Eigenvalues --- 0.02417 0.02446 0.02452 0.03240 0.04362 Eigenvalues --- 0.05463 0.05529 0.06263 0.07169 0.07577 Eigenvalues --- 0.07839 0.08145 0.09440 0.12605 0.13399 Eigenvalues --- 0.15742 0.15838 0.15992 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16007 0.16074 0.16109 Eigenvalues --- 0.16475 0.17591 0.20124 0.22027 0.22184 Eigenvalues --- 0.22917 0.23182 0.23393 0.23570 0.23688 Eigenvalues --- 0.23866 0.24065 0.24556 0.24873 0.24971 Eigenvalues --- 0.25005 0.25059 0.25113 0.25671 0.25784 Eigenvalues --- 0.26241 0.27126 0.30958 0.32682 0.34109 Eigenvalues --- 0.34374 0.34596 0.35000 0.35090 0.35241 Eigenvalues --- 0.35366 0.35392 0.35447 0.35548 0.35622 Eigenvalues --- 0.35883 0.35930 0.36230 0.36741 0.38569 Eigenvalues --- 0.38863 0.40560 0.40716 0.41181 0.41889 Eigenvalues --- 0.42828 0.43870 0.43977 0.44788 0.44963 Eigenvalues --- 0.45424 0.45947 0.46096 0.46221 0.47907 Eigenvalues --- 0.48564 0.49611 0.50566 0.50709 0.51878 Eigenvalues --- 0.52428 0.53108 0.53665 0.54531 0.54948 Eigenvalues --- 0.58968 0.64779 1.25672 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.00127034D-08. 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 9 DidBck=F Rises=F RFO-DIIS coefs: 0.92350 0.20322 -0.06927 -0.05744 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00027997 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38409 -0.00001 -0.00000 -0.00003 -0.00003 3.38405 R2 3.21227 0.00000 -0.00001 0.00000 -0.00001 3.21226 R3 2.55984 0.00000 -0.00000 0.00001 0.00001 2.55985 R4 2.60746 -0.00001 0.00001 -0.00003 -0.00002 2.60744 R5 1.83123 0.00002 -0.00001 0.00003 0.00002 1.83125 R6 2.68362 -0.00002 0.00001 -0.00005 -0.00004 2.68359 R7 2.57961 -0.00000 0.00000 -0.00001 -0.00000 2.57961 R8 2.50114 -0.00001 0.00000 -0.00000 0.00000 2.50114 R9 2.57720 -0.00001 0.00001 -0.00002 -0.00001 2.57719 R10 2.50186 0.00000 -0.00000 0.00000 0.00000 2.50186 R11 2.55640 0.00000 -0.00000 -0.00000 -0.00000 2.55639 R12 2.73849 -0.00000 0.00000 0.00000 0.00001 2.73850 R13 2.54142 -0.00000 0.00000 -0.00000 0.00000 2.54142 R14 2.54324 -0.00000 -0.00000 0.00000 -0.00000 2.54324 R15 2.19911 -0.00001 0.00000 -0.00001 -0.00000 2.19911 R16 2.04347 -0.00000 0.00000 0.00000 0.00000 2.04347 R17 2.04038 0.00000 -0.00000 0.00001 0.00001 2.04038 R18 2.94572 -0.00000 -0.00000 -0.00000 -0.00000 2.94571 R19 2.05461 0.00001 -0.00000 0.00001 0.00001 2.05462 R20 2.06446 0.00000 -0.00000 0.00001 0.00001 2.06447 R21 2.97409 0.00002 -0.00004 0.00009 0.00005 2.97414 R22 2.80518 -0.00002 0.00001 -0.00004 -0.00003 2.80515 R23 2.64842 0.00001 -0.00000 0.00003 0.00002 2.64844 R24 2.64309 -0.00001 0.00001 -0.00002 -0.00001 2.64308 R25 2.62732 -0.00000 0.00000 -0.00000 -0.00000 2.62732 R26 2.04572 -0.00000 0.00000 -0.00000 0.00000 2.04572 R27 2.64501 -0.00001 0.00000 -0.00003 -0.00003 2.64498 R28 2.61370 -0.00000 0.00001 -0.00000 0.00000 2.61370 R29 2.05756 0.00000 0.00000 0.00001 0.00001 2.05756 R30 2.58654 0.00002 -0.00000 0.00003 0.00003 2.58657 R31 2.61669 0.00000 -0.00001 0.00001 0.00001 2.61670 R32 2.04840 0.00000 0.00000 0.00001 0.00001 2.04841 R33 2.65314 0.00000 0.00001 0.00001 0.00001 2.65315 R34 2.04210 0.00000 -0.00000 0.00001 0.00001 2.04210 R35 2.78929 -0.00000 0.00000 -0.00001 -0.00001 2.78927 R36 2.65563 -0.00000 -0.00000 -0.00000 -0.00000 2.65563 R37 2.65673 -0.00000 -0.00000 -0.00001 -0.00001 2.65672 R38 2.62435 -0.00000 0.00000 -0.00000 0.00000 2.62435 R39 2.04870 0.00000 -0.00000 0.00001 0.00001 2.04871 R40 2.65522 -0.00000 -0.00000 -0.00001 -0.00001 2.65521 R41 2.04859 0.00000 -0.00000 0.00001 0.00001 2.04860 R42 2.65624 -0.00000 0.00000 -0.00001 -0.00001 2.65623 R43 2.70782 0.00001 -0.00000 0.00002 0.00002 2.70784 R44 2.62307 0.00000 0.00000 0.00001 0.00001 2.62308 R45 2.04888 0.00000 -0.00000 0.00001 0.00001 2.04889 R46 2.04706 0.00000 0.00000 0.00000 0.00000 2.04707 A1 1.55034 -0.00000 -0.00000 0.00000 0.00000 1.55034 A2 1.90578 0.00000 -0.00001 0.00001 0.00001 1.90579 A3 1.78902 -0.00001 0.00001 -0.00003 -0.00002 1.78900 A4 1.78502 -0.00002 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0.06338 0.00000 0.00002 0.00003 0.00005 0.06342 D59 -3.13820 0.00000 -0.00001 0.00002 0.00000 -3.13820 D60 -0.05179 0.00000 -0.00002 0.00004 0.00002 -0.05177 D61 0.05933 0.00000 -0.00002 0.00006 0.00003 0.05936 D62 -3.13745 0.00000 -0.00003 0.00008 0.00005 -3.13740 D63 -3.11672 0.00000 0.00000 0.00004 0.00004 -3.11667 D64 0.08231 -0.00000 0.00002 -0.00001 0.00001 0.08232 D65 0.08079 0.00000 0.00001 0.00002 0.00002 0.08082 D66 -3.00337 -0.00000 0.00003 -0.00003 -0.00000 -3.00337 D67 -0.03722 -0.00000 0.00001 -0.00005 -0.00003 -0.03725 D68 3.04422 -0.00000 -0.00000 0.00000 -0.00000 3.04421 D69 3.06318 -0.00000 0.00000 -0.00007 -0.00007 3.06311 D70 -0.03446 0.00000 -0.00003 0.00003 -0.00000 -0.03447 D71 0.06653 0.00000 -0.00004 0.00009 0.00005 0.06658 D72 -3.12656 0.00000 -0.00000 0.00011 0.00011 -3.12645 D73 -3.07818 -0.00000 -0.00006 0.00004 -0.00002 -3.07819 D74 0.01192 0.00000 -0.00002 0.00006 0.00004 0.01195 D75 0.00565 0.00000 -0.00006 0.00003 -0.00003 0.00562 D76 3.13773 -0.00000 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0.00000 0.00000 0.00002 0.00003 -0.00391 D95 -0.00088 0.00000 0.00000 0.00001 0.00001 -0.00087 D96 3.14134 0.00000 0.00001 0.00001 0.00001 3.14135 D97 3.13905 0.00000 0.00000 0.00001 0.00001 3.13906 D98 -0.00192 0.00000 0.00001 0.00001 0.00002 -0.00190 D99 0.00109 -0.00000 -0.00000 -0.00001 -0.00001 0.00108 D100 -3.14106 -0.00000 -0.00000 -0.00001 -0.00001 -3.14107 D101 -3.14113 -0.00000 -0.00001 -0.00001 -0.00001 -3.14114 D102 -0.00010 -0.00000 -0.00000 -0.00000 -0.00001 -0.00010 D103 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 D104 3.14097 0.00000 0.00000 -0.00000 0.00000 3.14097 D105 -3.14059 -0.00000 -0.00000 -0.00000 -0.00001 -3.14060 D106 -0.00006 -0.00000 -0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000022 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.001543 0.000006 NO RMS Displacement 0.000280 0.000004 NO Predicted change in Energy=-1.480740D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175296 5.328444 7.729765 2 9 0 -0.350886 7.444376 1.382388 3 9 0 2.913308 10.178779 4.807937 4 8 0 2.682319 5.922217 5.015217 5 1 0 1.732776 5.732236 4.978578 6 7 0 5.245743 6.054992 1.649050 7 7 0 4.963440 8.133686 2.519654 8 7 0 4.760625 7.180830 3.474041 9 7 0 1.861390 7.714541 8.756436 10 7 0 -0.062246 9.164503 15.993522 11 6 0 5.249885 7.405699 1.451585 12 6 0 4.930791 5.953750 2.930584 13 6 0 4.389259 7.546483 4.826234 14 6 0 2.874042 7.325543 5.118077 15 6 0 1.984460 8.112421 4.085383 16 6 0 1.175675 7.415906 3.177129 17 6 0 0.428358 8.133537 2.250035 18 6 0 0.411251 9.533012 2.234550 19 6 0 1.241656 10.204406 3.113557 20 6 0 2.019587 9.507940 3.998569 21 6 0 2.519490 7.837953 6.465382 22 6 0 2.178845 7.114175 7.595647 23 6 0 1.750244 5.487196 9.367947 24 6 0 1.628768 6.833599 9.746924 25 6 0 1.267909 7.313323 11.095361 26 6 0 1.082428 6.425199 12.168530 27 6 0 0.740380 6.896625 13.429238 28 6 0 0.577901 8.276435 13.638930 29 6 0 0.763093 9.173650 12.572876 30 6 0 1.104628 8.692043 11.316627 31 6 0 0.224718 8.766817 14.938184 32 1 0 5.475753 7.863952 0.498525 33 1 0 4.815240 5.043043 3.498972 34 1 0 1.151804 6.334381 3.136567 35 1 0 -0.290167 10.039917 1.573809 36 1 0 2.521274 8.914433 6.592592 37 1 0 1.601574 4.608882 9.979694 38 1 0 1.207656 5.357115 12.031210 39 1 0 0.599938 6.204543 14.251740 40 1 0 0.638150 10.238378 12.735001 41 1 0 1.248053 9.378772 10.491225 42 1 0 4.641947 8.595233 4.961903 43 1 0 4.958646 6.937033 5.531824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.151780 0.000000 3 F 5.710297 5.465007 0.000000 4 O 2.824608 4.971393 4.267861 0.000000 5 H 2.815653 4.495070 4.603750 0.969054 0.000000 6 N 6.850592 5.772673 5.694246 4.233185 4.850862 7 N 6.541283 5.478191 3.690757 4.040043 4.717039 8 N 5.312857 5.529196 3.765575 2.877271 3.678304 9 N 2.616496 7.703488 4.771755 4.228838 4.268289 10 N 9.381451 14.714869 11.618950 11.771501 11.676111 11 C 7.292710 5.601332 4.941119 4.636009 5.254541 12 C 5.569192 5.702192 5.044359 3.066320 3.804030 13 C 4.272216 5.859990 3.017904 2.363811 3.220498 14 C 3.361186 4.936563 2.870310 1.420092 1.964835 15 C 4.590040 3.634048 2.377956 2.479636 2.554686 16 C 5.107175 2.356331 3.648612 2.807071 2.527909 17 C 6.399046 1.354612 4.111065 4.197203 3.861697 18 C 7.140563 2.381057 3.646865 5.091925 4.870526 19 C 6.779091 3.626417 2.380336 4.901935 4.870299 20 C 5.604842 4.089235 1.379796 3.785524 3.911345 21 C 2.831037 5.850708 2.895113 2.408223 2.695097 22 C 1.790764 6.716632 4.207440 2.886670 2.992955 23 C 1.699857 8.486133 6.645100 4.472613 4.396239 24 C 2.575484 8.617282 6.101956 4.932509 4.894992 25 C 4.011276 9.847818 7.102807 6.395614 6.334901 26 C 4.701050 10.928585 8.462849 7.347280 7.252487 27 C 6.082941 12.108570 9.477393 8.690014 8.588033 28 C 6.794156 12.319812 9.330567 9.183645 9.099911 29 C 6.343158 11.377977 8.119605 8.448281 8.393866 30 C 5.032466 10.117524 6.916990 7.061785 7.023240 31 C 8.221220 13.632306 10.575635 10.611165 10.520298 32 H 8.343419 5.908213 5.522280 5.654566 6.214898 33 H 4.995034 6.077433 5.630854 2.760670 3.487951 34 H 4.812163 2.562677 4.547061 2.457983 2.023144 35 H 8.134634 2.603298 4.554241 6.134689 5.851569 36 H 3.777854 6.128343 2.221993 3.386355 3.654196 37 H 2.430866 9.260983 7.713071 5.247751 5.127407 38 H 4.409034 10.962806 8.850614 7.191532 7.082096 39 H 6.766496 12.963852 10.503887 9.472559 9.354033 40 H 7.177929 11.733135 8.247317 9.077606 9.036903 41 H 4.989048 9.448248 5.976022 6.632613 6.627327 42 H 4.941390 6.250262 2.349365 3.314815 4.081704 43 H 3.894295 6.757688 3.900812 2.545270 3.487671 6 7 8 9 10 6 N 0.000000 7 N 2.271258 0.000000 8 N 2.198509 1.363790 0.000000 9 N 8.045054 6.978241 6.049307 0.000000 10 N 15.607937 14.417532 13.562170 7.627462 0.000000 11 C 1.365071 1.323928 2.092909 8.058420 15.581401 12 C 1.323546 2.218569 1.352785 6.816316 14.348509 13 C 3.612840 2.448429 1.449152 4.675987 12.130219 14 C 4.390149 3.430813 2.506589 3.796636 11.413977 15 C 4.561217 3.365455 2.991437 4.689583 12.128465 16 C 4.555498 3.910836 3.604896 5.629215 12.994229 17 C 5.280978 4.543090 4.601563 6.675507 13.790831 18 C 5.984291 4.770935 5.097661 6.924214 13.772049 19 C 5.949381 4.300265 4.653504 6.198837 12.987496 20 C 5.277421 3.569599 3.633711 5.087102 12.179116 21 C 5.814504 4.650712 3.795078 2.386893 9.960449 22 C 6.774197 5.878697 4.863915 1.344860 8.930322 23 C 8.492484 8.014216 6.831466 2.312437 7.791402 24 C 8.903051 8.064968 7.019841 1.345823 6.878417 25 C 10.326633 9.374044 8.384578 2.446174 5.402607 26 C 11.319440 10.539545 9.470705 3.729822 4.841965 27 C 12.640391 11.763655 10.740070 4.874497 3.516110 28 C 13.056829 11.953729 11.046289 5.079549 2.596643 29 C 12.212705 10.944941 10.136094 4.230895 3.518819 30 C 10.842736 9.622314 8.783863 2.843023 4.843362 31 C 14.462564 13.306999 12.430462 6.480739 1.163719 32 H 2.156142 2.102423 3.135563 9.015489 16.506235 33 H 2.152112 3.245474 2.138630 6.595685 14.031753 34 H 4.364756 4.259888 3.722089 5.830204 13.220620 35 H 6.821406 5.668220 6.107025 7.850267 14.448059 36 H 6.327538 4.812751 4.212533 2.560744 9.752671 37 H 9.207108 8.909467 7.675810 3.347982 7.725807 38 H 11.161650 10.596460 9.443234 4.087661 5.639927 39 H 13.432560 12.665054 11.594105 5.836927 3.497664 40 H 12.713337 11.291199 10.588143 4.867756 3.501675 41 H 10.257344 8.882583 8.149232 2.480995 5.660218 42 H 4.218102 2.506185 2.056296 4.785980 12.006254 43 H 3.992037 3.241169 2.081616 4.538241 11.816010 11 12 13 14 15 11 C 0.000000 12 C 2.097001 0.000000 13 C 3.485505 2.534471 0.000000 14 C 4.369692 3.301084 1.558804 0.000000 15 C 4.254333 3.830704 2.579187 1.573846 0.000000 16 C 4.424566 4.037273 3.614377 2.580677 1.401496 17 C 4.941092 5.048418 4.761321 3.854853 2.406326 18 C 5.343301 5.807049 5.146618 4.387823 2.814009 19 C 5.163410 5.631276 4.461527 3.869191 2.423346 20 C 4.619672 4.716775 3.185544 2.597353 1.398657 21 C 5.725387 4.675403 2.503557 1.484420 2.454788 22 C 6.875010 5.539188 3.569660 2.581924 3.654618 23 C 8.865490 7.195359 5.642005 4.764855 5.903571 24 C 9.069313 7.624958 5.686977 4.818605 5.815062 25 C 10.433938 9.051449 7.007078 6.189325 7.091671 26 C 11.540450 10.018573 8.130297 7.330034 8.306482 27 C 12.808550 11.343293 9.367407 8.591384 9.504394 28 C 13.081169 11.790301 9.629273 8.875889 9.657927 29 C 12.121884 10.986868 8.706734 7.965277 8.640340 30 C 10.777610 9.615794 7.363852 6.589399 7.307596 31 C 14.456600 13.200111 11.003824 10.272813 11.014000 32 H 1.081359 3.140185 4.473289 5.329075 5.011628 33 H 3.156398 1.079724 2.865362 3.405812 4.216430 34 H 4.558634 3.803689 3.847763 2.806223 2.180595 35 H 6.135651 6.767274 6.220330 5.471917 3.898355 36 H 6.012615 5.289775 2.912160 2.196181 2.686538 37 H 9.688189 7.910899 6.554300 5.712683 6.867626 38 H 11.509334 9.850843 8.174816 7.378548 8.445786 39 H 13.671457 12.123851 10.246947 9.479030 10.436077 40 H 12.514297 11.528720 9.157822 8.455847 9.008225 41 H 10.080811 9.080563 6.731759 5.977484 6.571206 42 H 3.755916 3.344715 1.087259 2.182198 2.839654 43 H 4.117380 2.781020 1.092469 2.160486 3.509917 16 17 18 19 20 16 C 0.000000 17 C 1.390317 0.000000 18 C 2.440275 1.399665 0.000000 19 C 2.790005 2.386550 1.383111 0.000000 20 C 2.400741 2.734660 2.387287 1.368754 0.000000 21 C 3.577229 4.714802 5.021736 4.297405 3.020583 22 C 4.541001 5.716543 6.141378 5.524217 4.323706 23 C 6.509707 7.708125 8.309446 7.850359 6.713356 24 C 6.611096 7.702868 8.074959 7.450756 6.352041 25 C 7.919434 8.922858 9.174686 8.489302 7.466312 26 C 9.046297 10.085771 10.430386 9.813272 8.782358 27 C 10.274477 11.251750 11.505647 10.844628 9.868781 28 C 10.514139 11.390773 11.474609 10.721060 9.825050 29 C 9.567652 10.380508 10.350552 9.527340 8.672328 30 C 8.239236 9.108917 9.147247 8.342444 7.420027 31 C 11.876519 12.705575 12.728086 11.955025 11.110625 32 H 5.085895 5.349455 5.607916 5.499427 5.186337 33 H 4.356661 5.509604 6.415115 6.289572 5.291557 34 H 1.082549 2.132201 3.404893 3.871137 3.401113 35 H 3.406577 2.146589 1.088815 2.178155 3.390785 36 H 3.965048 4.883431 4.881328 3.924938 2.707932 37 H 7.371273 8.575970 9.254793 8.864721 7.742697 38 H 9.090346 10.197412 10.679276 10.149972 9.078100 39 H 11.155532 12.156948 12.471054 11.851997 10.865328 40 H 9.980391 10.696209 10.526562 9.640413 8.875086 41 H 7.573248 8.374946 8.300404 7.423725 6.539612 42 H 4.073238 5.032070 5.120222 4.191396 2.939017 43 H 4.481604 5.720601 6.187886 5.508154 4.195057 21 22 23 24 25 21 C 0.000000 22 C 1.384699 0.000000 23 C 3.813487 2.443729 0.000000 24 C 3.545509 2.238147 1.403988 0.000000 25 C 4.824769 3.621804 2.559560 1.476020 0.000000 26 C 6.048712 4.752692 3.028051 2.515840 1.405297 27 C 7.248905 6.012262 4.415926 3.788487 2.428766 28 C 7.444584 6.358863 5.234075 4.281799 2.805965 29 C 6.493882 5.569435 4.983571 3.769779 2.428725 30 C 5.125025 4.182022 3.805946 2.488474 1.405876 31 C 8.827068 7.775776 6.641587 5.714706 4.238889 32 H 6.659095 7.861355 9.909341 10.069449 11.414993 33 H 4.677775 5.293667 6.635988 7.238550 8.685785 34 H 3.900295 4.641797 6.317116 6.646318 8.019614 35 H 6.055600 7.135721 9.254141 8.986801 10.026059 36 H 1.083971 2.089092 4.476945 3.882814 4.940587 37 H 4.860027 3.506197 1.080635 2.237026 2.944494 38 H 6.233290 4.868746 2.721083 2.752326 2.169377 39 H 8.184136 6.901012 5.068454 4.663429 3.411497 40 H 6.972058 6.208651 5.928536 4.637073 3.411885 41 H 4.494228 3.791984 4.081460 2.678961 2.152081 42 H 2.709012 3.898335 6.118420 5.922756 7.116652 43 H 2.762729 3.466704 5.206890 5.372695 6.687008 26 27 28 29 30 26 C 0.000000 27 C 1.388749 0.000000 28 C 2.417374 1.405079 0.000000 29 C 2.796328 2.432840 1.405617 0.000000 30 C 2.421738 2.796306 2.417284 1.388075 0.000000 31 C 3.726905 2.457732 1.432925 2.459683 3.727667 32 H 12.552304 13.804449 14.029588 13.027449 11.697170 33 H 9.539679 10.892678 11.455506 10.761857 9.391463 34 H 9.032686 10.316223 10.695820 9.861870 8.513177 35 H 11.278223 12.308269 12.224178 11.083287 9.934018 36 H 6.273567 7.347303 7.337208 6.238766 4.936887 37 H 2.891283 4.227856 5.280990 5.316460 4.325107 38 H 1.084132 2.131413 3.391723 3.880332 3.412183 39 H 2.149709 1.084072 2.160731 3.414791 3.880368 40 H 3.880542 3.414635 2.161004 1.084224 2.149543 41 H 3.400644 3.879524 3.401808 2.147216 1.083261 42 H 8.325545 9.476458 9.586913 8.561951 7.273550 43 H 7.702785 8.953465 9.311825 8.495972 7.169202 31 32 33 34 35 31 C 0.000000 32 H 15.391305 0.000000 33 H 12.876139 4.170909 0.000000 34 H 12.085297 5.291067 3.901237 0.000000 35 H 13.434746 6.255949 7.398661 4.272294 0.000000 36 H 8.657070 6.853474 5.460808 4.525066 5.861663 37 H 6.615948 10.746968 7.246787 7.071636 10.184975 38 H 4.587236 12.550048 9.268894 8.948343 11.555490 39 H 2.679038 14.685984 11.607751 11.129622 13.275252 40 H 2.681498 13.370551 11.390515 10.374727 11.201489 41 H 4.604036 10.955463 8.967439 7.960438 9.073232 42 H 10.911807 4.599102 3.845549 4.541409 6.155651 43 H 10.688207 5.143995 2.782131 4.537895 7.269375 36 37 38 39 40 36 H 0.000000 37 H 5.554824 0.000000 38 H 6.630133 2.218950 0.000000 39 H 8.348508 4.669024 2.453204 0.000000 40 H 6.559586 6.341224 4.964513 4.309731 0.000000 41 H 4.127474 4.810248 4.306612 4.963593 2.478999 42 H 2.694122 7.093172 8.500286 10.409338 8.896706 43 H 3.313023 6.039351 7.668642 9.776084 9.025038 41 42 43 41 H 0.000000 42 H 6.534972 0.000000 43 H 6.657795 1.781779 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): 0.3099271 0.0577920 0.0546267 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 2787.3968339336 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-56841.chk" B after Tr= 0.000267 -0.000152 0.000081 Rot= 1.000000 0.000003 -0.000000 -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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1624. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2358 1578. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1624. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3226 1000. Error on total polarization charges = 0.00847 SCF Done: E(RB3LYP) = -1754.74508028 A.U. after 7 cycles NFock= 7 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 0.000005591 0.000004894 -0.000005705 2 9 -0.000003088 0.000001198 0.000000491 3 9 -0.000007352 -0.000002527 -0.000003703 4 8 0.000005513 0.000014515 -0.000002595 5 1 -0.000007451 -0.000002072 0.000001894 6 7 -0.000000633 0.000002662 -0.000003810 7 7 -0.000004818 0.000001227 0.000003222 8 7 0.000003194 0.000003492 -0.000004188 9 7 -0.000002048 0.000001334 -0.000002669 10 7 0.000001659 -0.000001448 -0.000002893 11 6 0.000001582 -0.000008394 0.000001312 12 6 -0.000002321 0.000002375 0.000002884 13 6 0.000000559 0.000005474 -0.000001469 14 6 0.000007083 -0.000028061 0.000015538 15 6 -0.000009617 0.000024706 -0.000012095 16 6 -0.000005304 -0.000008198 0.000002956 17 6 0.000006675 0.000001869 0.000003897 18 6 -0.000000391 0.000002165 -0.000001079 19 6 -0.000007127 -0.000004228 -0.000005807 20 6 0.000014795 -0.000003478 0.000013092 21 6 0.000001514 0.000004989 -0.000010846 22 6 -0.000005084 -0.000006146 0.000002651 23 6 -0.000003599 0.000000315 0.000006995 24 6 0.000001895 -0.000004249 -0.000000478 25 6 0.000001869 -0.000000072 -0.000001985 26 6 -0.000002613 0.000001599 0.000005132 27 6 0.000002289 -0.000001762 -0.000004650 28 6 0.000000308 0.000001130 -0.000001001 29 6 0.000001092 -0.000004034 -0.000000132 30 6 0.000002526 0.000002747 0.000002275 31 6 0.000001137 0.000000567 0.000004882 32 1 -0.000000876 0.000000247 -0.000000379 33 1 -0.000000087 -0.000001435 -0.000003073 34 1 0.000000205 0.000000721 -0.000002402 35 1 0.000000136 0.000002473 0.000001337 36 1 0.000001633 0.000000103 0.000001299 37 1 0.000001468 -0.000000506 -0.000000341 38 1 -0.000000926 -0.000000993 -0.000000333 39 1 0.000000582 -0.000001222 0.000001158 40 1 0.000000943 0.000000861 0.000000612 41 1 0.000000538 -0.000000486 0.000000548 42 1 -0.000000680 -0.000000173 -0.000000350 43 1 -0.000000772 -0.000002179 -0.000000192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028061 RMS 0.000005445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012829 RMS 0.000002270 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= -1.83D-08 DEPred=-1.48D-08 R= 1.24D+00 Trust test= 1.24D+00 RLast= 8.82D-04 DXMaxT set to 1.19D-01 ITU= 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00234 0.00284 0.00856 0.00984 0.01083 Eigenvalues --- 0.01246 0.01455 0.01499 0.01593 0.01695 Eigenvalues --- 0.01732 0.01757 0.01948 0.02011 0.02018 Eigenvalues --- 0.02033 0.02065 0.02084 0.02091 0.02127 Eigenvalues --- 0.02128 0.02130 0.02150 0.02160 0.02165 Eigenvalues --- 0.02194 0.02238 0.02286 0.02290 0.02351 Eigenvalues --- 0.02423 0.02448 0.02459 0.03499 0.04365 Eigenvalues --- 0.05472 0.05585 0.06442 0.06832 0.07763 Eigenvalues --- 0.07876 0.08139 0.09472 0.12752 0.13584 Eigenvalues --- 0.15752 0.15893 0.15930 0.15998 0.16000 Eigenvalues --- 0.16001 0.16004 0.16005 0.16039 0.16084 Eigenvalues --- 0.16485 0.17663 0.20368 0.21799 0.22040 Eigenvalues --- 0.22575 0.22954 0.23302 0.23576 0.23740 Eigenvalues --- 0.23867 0.24050 0.24434 0.24895 0.24970 Eigenvalues --- 0.25003 0.25063 0.25134 0.25652 0.25780 Eigenvalues --- 0.26270 0.27233 0.31153 0.33241 0.33737 Eigenvalues --- 0.34381 0.34639 0.34997 0.35085 0.35316 Eigenvalues --- 0.35374 0.35394 0.35472 0.35588 0.35644 Eigenvalues --- 0.35892 0.35961 0.36164 0.37223 0.38799 Eigenvalues --- 0.39144 0.39849 0.40683 0.41209 0.41891 Eigenvalues --- 0.42852 0.43820 0.44173 0.44791 0.45164 Eigenvalues --- 0.45416 0.46049 0.46196 0.46254 0.48169 Eigenvalues --- 0.48549 0.49760 0.50618 0.50706 0.51786 Eigenvalues --- 0.52504 0.53149 0.53204 0.54557 0.54951 Eigenvalues --- 0.58810 0.64979 1.25559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.38917019D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00077675 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38405 -0.00000 -0.00007 0.00001 -0.00006 3.38400 R2 3.21226 0.00001 -0.00002 0.00002 0.00000 3.21227 R3 2.55985 0.00000 0.00002 -0.00001 0.00001 2.55986 R4 2.60744 -0.00001 -0.00004 -0.00001 -0.00005 2.60739 R5 1.83125 0.00001 0.00004 -0.00002 0.00003 1.83127 R6 2.68359 -0.00001 -0.00007 0.00002 -0.00005 2.68353 R7 2.57961 -0.00001 -0.00001 -0.00000 -0.00001 2.57960 R8 2.50114 0.00000 0.00001 0.00001 0.00001 2.50115 R9 2.57719 -0.00000 -0.00002 0.00001 -0.00001 2.57718 R10 2.50186 0.00000 0.00001 0.00000 0.00001 2.50187 R11 2.55639 0.00000 -0.00001 -0.00000 -0.00001 2.55638 R12 2.73850 0.00000 0.00001 0.00001 0.00002 2.73852 R13 2.54142 -0.00000 0.00000 -0.00001 -0.00000 2.54141 R14 2.54324 0.00000 -0.00000 0.00001 0.00001 2.54325 R15 2.19911 -0.00000 -0.00001 0.00000 -0.00001 2.19910 R16 2.04347 -0.00000 0.00000 -0.00000 0.00000 2.04347 R17 2.04038 -0.00000 0.00001 -0.00001 0.00000 2.04039 R18 2.94571 0.00000 -0.00001 0.00000 -0.00001 2.94571 R19 2.05462 -0.00000 0.00002 -0.00001 0.00001 2.05463 R20 2.06447 0.00000 0.00002 -0.00001 0.00001 2.06448 R21 2.97414 0.00001 0.00010 -0.00002 0.00009 2.97422 R22 2.80515 -0.00001 -0.00006 0.00001 -0.00005 2.80510 R23 2.64844 0.00000 0.00004 -0.00002 0.00002 2.64847 R24 2.64308 -0.00001 -0.00002 0.00001 -0.00002 2.64306 R25 2.62732 -0.00000 -0.00000 -0.00000 -0.00001 2.62731 R26 2.04572 -0.00000 0.00000 0.00000 0.00000 2.04572 R27 2.64498 -0.00000 -0.00005 0.00003 -0.00002 2.64497 R28 2.61370 -0.00000 0.00001 -0.00001 -0.00001 2.61369 R29 2.05756 -0.00000 0.00001 -0.00001 0.00001 2.05757 R30 2.58657 0.00000 0.00006 -0.00002 0.00004 2.58661 R31 2.61670 0.00000 0.00002 0.00001 0.00002 2.61672 R32 2.04841 0.00000 0.00001 -0.00001 0.00001 2.04842 R33 2.65315 -0.00000 0.00003 -0.00002 0.00001 2.65316 R34 2.04210 -0.00000 0.00002 -0.00001 0.00001 2.04211 R35 2.78927 0.00000 -0.00003 0.00002 -0.00001 2.78927 R36 2.65563 0.00000 -0.00001 0.00001 0.00000 2.65563 R37 2.65672 0.00000 -0.00001 0.00001 -0.00000 2.65672 R38 2.62435 -0.00000 0.00000 -0.00001 -0.00000 2.62435 R39 2.04871 0.00000 0.00002 -0.00001 0.00001 2.04872 R40 2.65521 0.00000 -0.00001 0.00001 -0.00001 2.65521 R41 2.04860 0.00000 0.00001 -0.00001 0.00001 2.04861 R42 2.65623 -0.00000 -0.00001 0.00000 -0.00001 2.65622 R43 2.70784 0.00000 0.00003 -0.00002 0.00002 2.70785 R44 2.62308 -0.00000 0.00002 -0.00001 0.00001 2.62309 R45 2.04889 0.00000 0.00001 -0.00000 0.00001 2.04889 R46 2.04707 -0.00000 0.00001 -0.00001 0.00000 2.04707 A1 1.55034 0.00000 0.00000 0.00001 0.00001 1.55035 A2 1.90579 0.00000 0.00001 0.00000 0.00001 1.90580 A3 1.78900 -0.00000 -0.00005 0.00003 -0.00002 1.78898 A4 1.78498 -0.00000 -0.00008 0.00005 -0.00002 1.78496 A5 1.91125 0.00000 0.00005 -0.00004 0.00001 1.91127 A6 2.11157 0.00000 -0.00000 0.00002 0.00002 2.11159 A7 2.26005 -0.00000 -0.00006 0.00002 -0.00004 2.26002 A8 1.96474 0.00000 -0.00002 0.00002 0.00000 1.96474 A9 2.01167 0.00000 0.00008 -0.00005 0.00002 2.01169 A10 2.15010 -0.00000 -0.00004 0.00003 -0.00002 2.15008 A11 2.12139 -0.00000 -0.00003 0.00003 -0.00000 2.12139 A12 1.92786 0.00000 -0.00001 0.00001 0.00000 1.92787 A13 2.21392 -0.00000 -0.00004 0.00001 -0.00003 2.21389 A14 2.14141 0.00000 0.00004 -0.00002 0.00003 2.14143 A15 1.96929 0.00000 -0.00002 0.00002 0.00000 1.96929 A16 1.87576 0.00000 0.00000 0.00001 0.00001 1.87577 A17 1.90533 -0.00000 -0.00006 0.00002 -0.00004 1.90530 A18 1.91693 -0.00000 0.00002 -0.00001 0.00002 1.91695 A19 1.88244 -0.00000 0.00002 -0.00002 -0.00000 1.88244 A20 1.91387 0.00000 0.00002 -0.00002 0.00001 1.91388 A21 1.83147 0.00000 0.00006 -0.00001 0.00006 1.83153 A22 1.95005 0.00000 0.00009 -0.00007 0.00001 1.95007 A23 1.95477 0.00000 0.00002 0.00002 0.00004 1.95481 A24 1.93447 -0.00000 -0.00007 0.00005 -0.00002 1.93445 A25 1.93176 0.00000 -0.00004 0.00005 0.00001 1.93177 A26 1.86289 -0.00000 -0.00007 -0.00003 -0.00010 1.86280 A27 2.09779 -0.00000 0.00002 -0.00004 -0.00002 2.09777 A28 2.12396 -0.00000 -0.00002 0.00003 0.00000 2.12396 A29 2.06024 0.00001 0.00000 0.00002 0.00002 2.06026 A30 2.07809 -0.00000 -0.00002 0.00000 -0.00002 2.07807 A31 2.13355 0.00000 0.00008 -0.00002 0.00006 2.13361 A32 2.07013 0.00000 -0.00006 0.00002 -0.00004 2.07009 A33 2.06430 0.00000 0.00000 -0.00001 -0.00000 2.06430 A34 2.08813 -0.00000 -0.00003 0.00002 -0.00001 2.08812 A35 2.12944 0.00000 0.00003 -0.00001 0.00001 2.12946 A36 2.06121 -0.00000 0.00001 -0.00001 0.00000 2.06121 A37 2.07154 0.00000 0.00001 0.00000 0.00001 2.07155 A38 2.14891 -0.00000 -0.00002 0.00000 -0.00002 2.14890 A39 2.10036 0.00000 -0.00003 0.00003 0.00000 2.10036 A40 2.05438 0.00000 -0.00000 0.00002 0.00002 2.05440 A41 2.09442 0.00000 -0.00001 0.00001 0.00000 2.09442 A42 2.13359 -0.00001 0.00001 -0.00003 -0.00002 2.13357 A43 2.23850 -0.00000 -0.00001 0.00002 0.00001 2.23851 A44 2.03636 0.00000 0.00003 -0.00001 0.00001 2.03638 A45 2.00832 0.00000 -0.00002 -0.00001 -0.00003 2.00829 A46 1.96065 0.00000 0.00002 -0.00002 0.00001 1.96065 A47 2.19303 -0.00000 -0.00001 0.00001 -0.00000 2.19302 A48 2.12853 0.00000 -0.00001 -0.00000 -0.00001 2.12852 A49 1.95124 -0.00000 -0.00000 -0.00000 -0.00001 1.95123 A50 2.09908 0.00000 -0.00002 0.00000 -0.00002 2.09907 A51 2.23284 0.00000 0.00002 0.00000 0.00003 2.23287 A52 1.99776 0.00000 -0.00001 -0.00000 -0.00001 1.99775 A53 2.09656 -0.00000 -0.00002 0.00000 -0.00002 2.09654 A54 2.18883 0.00000 0.00003 -0.00000 0.00003 2.18886 A55 2.12294 0.00000 -0.00001 0.00001 0.00000 2.12295 A56 2.08393 0.00000 0.00001 -0.00000 0.00001 2.08394 A57 2.07631 -0.00000 -0.00000 -0.00001 -0.00001 2.07630 A58 2.10741 0.00000 -0.00000 0.00001 0.00000 2.10741 A59 2.10674 -0.00000 -0.00000 0.00001 0.00000 2.10674 A60 2.06903 -0.00000 0.00001 -0.00001 -0.00001 2.06902 A61 2.09130 0.00000 0.00001 -0.00001 0.00000 2.09130 A62 2.09897 -0.00000 -0.00000 0.00000 -0.00000 2.09897 A63 2.09292 -0.00000 -0.00001 0.00001 -0.00000 2.09291 A64 2.09256 -0.00000 -0.00001 0.00001 -0.00001 2.09255 A65 2.09427 0.00000 0.00001 -0.00000 0.00001 2.09427 A66 2.09636 0.00000 0.00000 -0.00000 -0.00000 2.09636 A67 2.09133 0.00000 0.00001 -0.00000 0.00001 2.09134 A68 2.09236 -0.00000 -0.00001 0.00001 -0.00000 2.09236 A69 2.09949 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A70 2.10746 -0.00000 -0.00000 0.00000 -0.00000 2.10746 A71 2.07876 0.00000 0.00000 0.00000 0.00000 2.07877 A72 2.09696 0.00000 -0.00000 -0.00000 -0.00000 2.09696 A73 3.14108 0.00000 0.00003 -0.00001 0.00001 3.14110 A74 3.14145 -0.00000 -0.00061 0.00055 -0.00006 3.14138 D1 -0.00607 0.00000 -0.00006 0.00016 0.00011 -0.00596 D2 3.08834 0.00000 0.00004 0.00007 0.00010 3.08844 D3 0.00029 -0.00000 0.00007 -0.00015 -0.00009 0.00020 D4 3.13513 0.00000 0.00010 -0.00002 0.00008 3.13520 D5 -2.91142 -0.00000 -0.00013 0.00027 0.00014 -2.91129 D6 -0.81399 0.00000 -0.00013 0.00028 0.00015 -0.81384 D7 1.27505 -0.00000 -0.00014 0.00021 0.00007 1.27512 D8 0.00247 -0.00000 -0.00003 -0.00004 -0.00007 0.00241 D9 3.13690 0.00000 -0.00002 0.00004 0.00002 3.13692 D10 -0.00430 -0.00000 0.00005 -0.00005 0.00000 -0.00430 D11 3.13637 0.00000 -0.00004 0.00006 0.00002 3.13639 D12 -0.00303 -0.00000 0.00004 -0.00013 -0.00009 -0.00312 D13 -3.12038 -0.00000 0.00007 -0.00008 -0.00001 -3.12039 D14 0.00032 0.00000 -0.00001 0.00011 0.00010 0.00042 D15 -3.13423 0.00000 -0.00001 0.00003 0.00002 -3.13422 D16 0.00486 0.00000 -0.00006 0.00012 0.00006 0.00492 D17 -3.13585 0.00000 0.00002 0.00002 0.00004 -3.13581 D18 3.11953 0.00000 -0.00010 0.00006 -0.00004 3.11949 D19 -0.02119 0.00000 -0.00001 -0.00004 -0.00005 -0.02124 D20 1.79393 -0.00000 -0.00011 -0.00007 -0.00018 1.79375 D21 -0.32190 -0.00000 -0.00013 -0.00008 -0.00021 -0.32211 D22 -2.39651 -0.00000 -0.00013 -0.00007 -0.00021 -2.39672 D23 -1.31806 0.00000 -0.00007 -0.00001 -0.00008 -1.31814 D24 2.84930 0.00000 -0.00009 -0.00002 -0.00011 2.84919 D25 0.77469 -0.00000 -0.00009 -0.00001 -0.00011 0.77458 D26 0.01041 -0.00000 0.00004 -0.00013 -0.00010 0.01031 D27 -3.08600 -0.00000 -0.00006 -0.00004 -0.00010 -3.08609 D28 -0.01042 -0.00000 0.00002 0.00001 0.00003 -0.01039 D29 3.14013 0.00000 -0.00001 0.00003 0.00002 3.14015 D30 1.12702 -0.00000 -0.00001 -0.00009 -0.00011 1.12692 D31 -0.98072 -0.00000 -0.00012 -0.00003 -0.00015 -0.98087 D32 -3.04423 0.00000 0.00003 -0.00005 -0.00002 -3.04425 D33 -3.06388 -0.00000 -0.00000 -0.00008 -0.00008 -3.06396 D34 1.11156 -0.00000 -0.00011 -0.00001 -0.00012 1.11144 D35 -0.95195 0.00000 0.00004 -0.00004 0.00001 -0.95194 D36 -0.97884 -0.00000 0.00005 -0.00011 -0.00006 -0.97890 D37 -3.08659 -0.00000 -0.00005 -0.00005 -0.00010 -3.08669 D38 1.13309 0.00000 0.00010 -0.00007 0.00003 1.13312 D39 -0.04275 -0.00000 -0.00004 0.00015 0.00011 -0.04264 D40 -3.13082 -0.00000 0.00009 -0.00003 0.00006 -3.13076 D41 1.99320 0.00000 0.00005 0.00012 0.00017 1.99337 D42 -1.09487 -0.00000 0.00018 -0.00006 0.00013 -1.09474 D43 -2.18511 0.00000 -0.00008 0.00019 0.00012 -2.18499 D44 1.01000 -0.00000 0.00006 0.00001 0.00007 1.01007 D45 0.12296 0.00000 -0.00037 0.00007 -0.00030 0.12266 D46 -3.01541 0.00000 -0.00023 0.00006 -0.00017 -3.01558 D47 -1.91421 -0.00000 -0.00044 0.00004 -0.00040 -1.91461 D48 1.23061 -0.00000 -0.00030 0.00002 -0.00027 1.23034 D49 2.26236 -0.00000 -0.00029 -0.00003 -0.00032 2.26204 D50 -0.87600 -0.00000 -0.00015 -0.00004 -0.00020 -0.87620 D51 -3.10997 -0.00000 0.00002 -0.00006 -0.00004 -3.11001 D52 -0.02647 -0.00000 -0.00005 -0.00006 -0.00011 -0.02658 D53 -0.01997 0.00000 -0.00011 0.00011 0.00000 -0.01997 D54 3.06353 -0.00000 -0.00018 0.00011 -0.00007 3.06346 D55 0.05406 -0.00000 0.00009 -0.00006 0.00003 0.05410 D56 -3.13058 0.00000 -0.00003 0.00014 0.00010 -3.13048 D57 -3.03512 -0.00000 0.00022 -0.00023 -0.00001 -3.03513 D58 0.06342 -0.00000 0.00010 -0.00004 0.00006 0.06348 D59 -3.13820 0.00000 0.00001 -0.00000 0.00001 -3.13819 D60 -0.05177 -0.00000 0.00004 -0.00009 -0.00005 -0.05182 D61 0.05936 0.00000 0.00007 0.00000 0.00007 0.05943 D62 -3.13740 0.00000 0.00010 -0.00009 0.00001 -3.13738 D63 -3.11667 -0.00000 0.00008 -0.00011 -0.00002 -3.11670 D64 0.08232 -0.00000 0.00003 0.00001 0.00004 0.08236 D65 0.08082 -0.00000 0.00005 -0.00001 0.00004 0.08085 D66 -3.00337 0.00000 -0.00000 0.00010 0.00010 -3.00327 D67 -0.03725 0.00000 -0.00006 0.00009 0.00003 -0.03722 D68 3.04421 -0.00000 -0.00001 -0.00003 -0.00004 3.04418 D69 3.06311 0.00000 -0.00013 0.00013 -0.00000 3.06311 D70 -0.03447 -0.00000 -0.00001 -0.00007 -0.00008 -0.03454 D71 0.06658 0.00000 0.00011 0.00012 0.00023 0.06681 D72 -3.12645 0.00000 0.00021 0.00002 0.00023 -3.12623 D73 -3.07819 0.00000 -0.00003 0.00013 0.00010 -3.07809 D74 0.01195 0.00000 0.00007 0.00003 0.00010 0.01205 D75 0.00562 0.00000 -0.00006 0.00011 0.00005 0.00567 D76 3.13771 0.00000 -0.00003 0.00010 0.00006 3.13778 D77 -3.12857 -0.00000 -0.00010 -0.00003 -0.00013 -3.12870 D78 0.00352 -0.00000 -0.00007 -0.00005 -0.00012 0.00340 D79 -3.08631 -0.00000 -0.00062 -0.00031 -0.00093 -3.08723 D80 0.05524 -0.00000 -0.00058 -0.00031 -0.00089 0.05435 D81 0.06528 -0.00000 -0.00065 -0.00029 -0.00093 0.06435 D82 -3.07636 -0.00000 -0.00061 -0.00030 -0.00090 -3.07726 D83 -3.13929 -0.00000 0.00000 -0.00001 -0.00001 -3.13930 D84 0.00712 -0.00000 -0.00005 -0.00003 -0.00008 0.00704 D85 0.00234 -0.00000 -0.00003 -0.00001 -0.00004 0.00231 D86 -3.13443 -0.00000 -0.00009 -0.00003 -0.00011 -3.13454 D87 3.13950 0.00000 -0.00000 0.00001 0.00000 3.13951 D88 -0.00104 -0.00000 -0.00001 0.00001 -0.00000 -0.00104 D89 -0.00213 0.00000 0.00003 0.00000 0.00003 -0.00210 D90 3.14051 0.00000 0.00003 0.00000 0.00003 3.14054 D91 -0.00086 0.00000 0.00000 0.00001 0.00002 -0.00084 D92 -3.14079 -0.00000 -0.00000 -0.00001 -0.00001 -3.14079 D93 3.13602 0.00000 0.00006 0.00003 0.00009 3.13610 D94 -0.00391 0.00000 0.00005 0.00001 0.00006 -0.00385 D95 -0.00087 0.00000 0.00002 -0.00001 0.00001 -0.00086 D96 3.14135 0.00000 0.00002 -0.00002 0.00000 3.14135 D97 3.13906 0.00000 0.00003 0.00000 0.00003 3.13910 D98 -0.00190 0.00000 0.00003 -0.00001 0.00002 -0.00188 D99 0.00108 -0.00000 -0.00002 0.00001 -0.00001 0.00106 D100 -3.14107 -0.00000 -0.00002 0.00001 -0.00001 -3.14107 D101 -3.14114 -0.00000 -0.00002 0.00002 -0.00000 -3.14115 D102 -0.00010 -0.00000 -0.00002 0.00002 0.00000 -0.00010 D103 0.00044 -0.00000 -0.00000 -0.00001 -0.00001 0.00043 D104 3.14097 0.00000 0.00000 -0.00001 -0.00000 3.14097 D105 -3.14060 -0.00000 -0.00001 -0.00000 -0.00001 -3.14061 D106 -0.00007 -0.00000 -0.00001 -0.00000 -0.00001 -0.00007 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.004547 0.000006 NO RMS Displacement 0.000777 0.000004 NO Predicted change in Energy=-1.194588D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175813 5.328400 7.729830 2 9 0 -0.351513 7.444014 1.383279 3 9 0 2.913374 10.178754 4.807877 4 8 0 2.682934 5.922164 5.015256 5 1 0 1.733403 5.732043 4.978669 6 7 0 5.245856 6.055146 1.648791 7 7 0 4.963054 8.133871 2.519201 8 7 0 4.760809 7.181068 3.473753 9 7 0 1.861738 7.714484 8.756427 10 7 0 -0.062857 9.164709 15.993195 11 6 0 5.249552 7.405827 1.451181 12 6 0 4.931217 5.953976 2.930416 13 6 0 4.389592 7.546733 4.825994 14 6 0 2.874476 7.325486 5.118110 15 6 0 1.984546 8.112306 4.085603 16 6 0 1.175568 7.415687 3.177582 17 6 0 0.427925 8.133249 2.250702 18 6 0 0.410631 9.532713 2.235245 19 6 0 1.241202 10.204203 3.114015 20 6 0 2.019521 9.507819 3.998780 21 6 0 2.520042 7.837873 6.465427 22 6 0 2.179315 7.114099 7.595683 23 6 0 1.750435 5.487144 9.367931 24 6 0 1.628938 6.833554 9.746894 25 6 0 1.267900 7.313327 11.095261 26 6 0 1.081150 6.425153 12.168171 27 6 0 0.738963 6.896626 13.428821 28 6 0 0.577601 8.276532 13.638722 29 6 0 0.764035 9.173792 12.572929 30 6 0 1.105704 8.692141 11.316729 31 6 0 0.224278 8.766971 14.937926 32 1 0 5.475062 7.864026 0.498008 33 1 0 4.816082 5.043289 3.498925 34 1 0 1.151804 6.334160 3.136958 35 1 0 -0.291086 10.039550 1.574764 36 1 0 2.521866 8.914353 6.592671 37 1 0 1.601756 4.608814 9.979659 38 1 0 1.205420 5.356976 12.030677 39 1 0 0.597532 6.204498 14.251120 40 1 0 0.639947 10.238599 12.735213 41 1 0 1.250080 9.378915 10.491529 42 1 0 4.642103 8.595542 4.961569 43 1 0 4.959233 6.937413 5.531501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.151357 0.000000 3 F 5.710319 5.464994 0.000000 4 O 2.824649 4.971433 4.267865 0.000000 5 H 2.815589 4.494947 4.603775 0.969068 0.000000 6 N 6.850720 5.773214 5.694247 4.233125 4.850754 7 N 6.541409 5.478215 3.690634 4.039912 4.716822 8 N 5.313076 5.529471 3.765504 2.877262 3.678265 9 N 2.616475 7.702918 4.771751 4.228846 4.268255 10 N 9.381477 14.713727 11.618846 11.771517 11.676024 11 C 7.292806 5.601607 4.941080 4.635884 5.254335 12 C 5.569379 5.702726 5.044334 3.066325 3.804026 13 C 4.272480 5.860112 3.017794 2.363838 3.220521 14 C 3.361185 4.936600 2.870348 1.420064 1.964829 15 C 4.589893 3.634053 2.377942 2.479662 2.554661 16 C 5.106880 2.356332 3.648613 2.807099 2.527796 17 C 6.398683 1.354619 4.111045 4.197228 3.861589 18 C 7.140210 2.381045 3.646853 5.091944 4.870442 19 C 6.778842 3.626408 2.380331 4.901956 4.870258 20 C 5.604704 4.089247 1.379770 3.785533 3.911334 21 C 2.831018 5.850571 2.895152 2.408209 2.695139 22 C 1.790734 6.716242 4.207472 2.886684 2.992938 23 C 1.699859 8.485410 6.645128 4.472647 4.396122 24 C 2.575482 8.616548 6.101969 4.932538 4.894916 25 C 4.011279 9.846936 7.102777 6.395632 6.334812 26 C 4.701066 10.927236 8.462889 7.347306 7.252225 27 C 6.082957 12.107181 9.477399 8.690033 8.587795 28 C 6.794172 12.318775 9.330493 9.183662 9.099826 29 C 6.343166 11.377383 8.119460 8.448294 8.393932 30 C 5.032468 10.117051 6.916852 7.061798 7.023332 31 C 8.221247 13.631222 10.575550 10.611187 10.520221 32 H 8.343482 5.908392 5.522245 5.654409 6.214635 33 H 4.995284 6.078115 5.630866 2.760797 3.488113 34 H 4.811926 2.562640 4.547088 2.458069 2.023043 35 H 8.134210 2.603291 4.554225 6.134709 5.851474 36 H 3.777822 6.128292 2.222044 3.386351 3.654282 37 H 2.430858 9.260203 7.713099 5.247773 5.127267 38 H 4.409055 10.961152 8.850734 7.191566 7.081685 39 H 6.766516 12.962192 10.503936 9.472582 9.353704 40 H 7.177938 11.732821 8.247102 9.077617 9.037072 41 H 4.989051 9.448236 5.975800 6.632629 6.627587 42 H 4.941667 6.250310 2.349188 3.314842 4.081722 43 H 3.894740 6.757840 3.900700 2.545344 3.487767 6 7 8 9 10 6 N 0.000000 7 N 2.271274 0.000000 8 N 2.198513 1.363783 0.000000 9 N 8.045132 6.978326 6.049445 0.000000 10 N 15.608131 14.417730 13.562412 7.627452 0.000000 11 C 1.365065 1.323932 2.092889 8.058485 15.581577 12 C 1.323554 2.218570 1.352779 6.816414 14.348721 13 C 3.612843 2.448445 1.449161 4.676162 12.130480 14 C 4.390147 3.430740 2.506595 3.796618 11.413945 15 C 4.561371 3.365351 2.991521 4.689344 12.128074 16 C 4.555823 3.910793 3.605096 5.628821 12.993564 17 C 5.281409 4.543071 4.601781 6.675001 13.789883 18 C 5.984715 4.770949 5.097861 6.923691 13.771014 19 C 5.949690 4.300263 4.653643 6.198434 12.986701 20 C 5.277560 3.569493 3.633742 5.086860 12.178670 21 C 5.814479 4.650659 3.795068 2.386895 9.960433 22 C 6.774259 5.878759 4.864042 1.344859 8.930316 23 C 8.492686 8.014436 6.831769 2.312438 7.791446 24 C 8.903218 8.065154 7.020091 1.345830 6.878425 25 C 10.326807 9.374234 8.384824 2.446163 5.402619 26 C 11.319852 10.539996 9.471230 3.729837 4.841975 27 C 12.640778 11.764078 10.740555 4.874503 3.516124 28 C 13.057014 11.953924 11.046532 5.079538 2.596649 29 C 12.212676 10.944891 10.136081 4.230865 3.518814 30 C 10.842676 9.622230 8.783815 2.842982 4.843366 31 C 14.462758 13.307199 12.430707 6.480735 1.163716 32 H 2.156127 2.102425 3.135546 9.015540 16.506397 33 H 2.152105 3.245482 2.138642 6.595814 14.031996 34 H 4.365061 4.259837 3.722312 5.829901 13.220070 35 H 6.821927 5.668295 6.107268 7.849642 14.446750 36 H 6.327491 4.812662 4.212457 2.560721 9.752606 37 H 9.207318 8.909701 7.676126 3.347995 7.725913 38 H 11.162264 10.597129 9.443996 4.087702 5.639938 39 H 13.433091 12.665631 11.594749 5.836945 3.497683 40 H 12.713160 11.290971 10.587948 4.867716 3.501660 41 H 10.257080 8.882248 8.148922 2.480934 5.660213 42 H 4.218130 2.506254 2.056313 4.786193 12.006556 43 H 3.991990 3.241215 2.081602 4.538553 11.816483 11 12 13 14 15 11 C 0.000000 12 C 2.096985 0.000000 13 C 3.485505 2.534453 0.000000 14 C 4.369647 3.301096 1.558801 0.000000 15 C 4.254358 3.830890 2.579205 1.573891 0.000000 16 C 4.424693 4.037647 3.614469 2.580712 1.401508 17 C 4.941303 5.048850 4.761401 3.854883 2.406318 18 C 5.343554 5.807437 5.146672 4.387858 2.813999 19 C 5.163604 5.631550 4.461544 3.869237 2.423340 20 C 4.619712 4.716904 3.185495 2.597388 1.398648 21 C 5.725344 4.675376 2.503542 1.484394 2.454717 22 C 6.875054 5.539275 3.569829 2.581918 3.654452 23 C 8.865670 7.195618 5.642363 4.764866 5.903328 24 C 9.069465 7.625161 5.687275 4.818610 5.814799 25 C 10.434097 9.051653 7.007364 6.189310 7.091351 26 C 11.540848 10.019039 8.130886 7.330073 8.306053 27 C 12.808925 11.343725 9.367944 8.591405 9.503951 28 C 13.081339 11.790508 9.629542 8.875863 9.657565 29 C 12.121833 10.986841 8.706721 7.965206 8.640087 30 C 10.777529 9.615735 7.363798 6.589323 7.307377 31 C 14.456777 13.200323 11.004090 10.272790 11.013630 32 H 1.081360 3.140170 4.473296 5.329017 5.011605 33 H 3.156381 1.079727 2.865351 3.405880 4.216711 34 H 4.558712 3.804098 3.847915 2.806296 2.180640 35 H 6.135996 6.767729 6.220400 5.471950 3.898344 36 H 6.012558 5.289700 2.912033 2.196169 2.686519 37 H 9.688376 7.911169 6.554667 5.712685 6.867378 38 H 11.509933 9.851535 8.175663 7.378642 8.445300 39 H 13.671976 12.124436 10.247650 9.479080 10.435578 40 H 12.514090 11.528532 9.157605 8.455743 9.008042 41 H 10.080514 9.080276 6.731398 5.977362 6.571121 42 H 3.755961 3.344703 1.087263 2.182212 2.839620 43 H 4.117367 2.780931 1.092475 2.160486 3.509951 16 17 18 19 20 16 C 0.000000 17 C 1.390314 0.000000 18 C 2.440273 1.399656 0.000000 19 C 2.790013 2.386541 1.383107 0.000000 20 C 2.400758 2.734666 2.387301 1.368773 0.000000 21 C 3.577118 4.714670 5.021608 4.297315 3.020528 22 C 4.540714 5.716193 6.141030 5.523962 4.323557 23 C 6.509237 7.707519 8.308846 7.849932 6.713122 24 C 6.610618 7.702242 8.074318 7.450281 6.351776 25 C 7.918878 8.922110 9.173901 8.488707 7.465973 26 C 9.045482 10.084666 10.429264 9.812470 8.781931 27 C 10.273652 11.250614 11.504473 10.843778 9.868324 28 C 10.513518 11.389905 11.473673 10.720342 9.824646 29 C 9.567279 10.379984 10.349948 9.526830 8.672015 30 C 8.238928 9.108490 9.146751 8.342015 7.419755 31 C 11.875883 12.704673 12.727105 11.954273 11.110205 32 H 5.085939 5.349581 5.608117 5.499590 5.186350 33 H 4.357164 5.510158 6.415592 6.289909 5.291752 34 H 1.082551 2.132176 3.404875 3.871144 3.401145 35 H 3.406576 2.146591 1.088818 2.178144 3.390796 36 H 3.965016 4.883381 4.881276 3.924903 2.707919 37 H 7.370781 8.575330 9.254162 8.864279 7.742459 38 H 9.089360 10.196083 10.677967 10.149076 9.077644 39 H 11.154566 12.155611 12.469692 11.851036 10.864826 40 H 9.980181 10.695906 10.526167 9.640027 8.874825 41 H 7.573218 8.374894 8.300275 7.423536 6.539453 42 H 4.073270 5.032078 5.120204 4.191345 2.938903 43 H 4.481718 5.720700 6.187945 5.508167 4.195012 21 22 23 24 25 21 C 0.000000 22 C 1.384710 0.000000 23 C 3.813496 2.443723 0.000000 24 C 3.545525 2.238153 1.403992 0.000000 25 C 4.824766 3.621797 2.559580 1.476016 0.000000 26 C 6.048758 4.752710 3.028060 2.515839 1.405299 27 C 7.248933 6.012271 4.415941 3.788485 2.428769 28 C 7.444573 6.358857 5.234107 4.281801 2.805971 29 C 6.493829 5.569410 4.983609 3.769780 2.428726 30 C 5.124964 4.181990 3.805981 2.488474 1.405875 31 C 8.827060 7.775776 6.641631 5.714717 4.238904 32 H 6.659048 7.861383 9.909488 10.069580 11.415132 33 H 4.677781 5.293790 6.636296 7.238788 8.686022 34 H 3.900249 4.641586 6.316710 6.645924 8.019154 35 H 6.055445 7.135308 9.253414 8.986023 10.025098 36 H 1.083976 2.089088 4.476933 3.882803 4.940549 37 H 4.860030 3.506189 1.080638 2.237048 2.944557 38 H 6.233385 4.868791 2.721066 2.752329 2.169382 39 H 8.184191 6.901033 5.068463 4.663429 3.411502 40 H 6.971976 6.208617 5.928583 4.637077 3.411889 41 H 4.494120 3.791938 4.081508 2.678969 2.152083 42 H 2.709021 3.898532 6.118816 5.923099 7.116986 43 H 2.762733 3.466988 5.207481 5.373192 6.687501 26 27 28 29 30 26 C 0.000000 27 C 1.388746 0.000000 28 C 2.417372 1.405075 0.000000 29 C 2.796319 2.432830 1.405613 0.000000 30 C 2.421732 2.796301 2.417287 1.388079 0.000000 31 C 3.726913 2.457740 1.432933 2.459686 3.727678 32 H 12.552670 13.804797 14.029742 13.027393 11.697085 33 H 9.540183 10.893144 11.455744 10.761862 9.391436 34 H 9.031948 10.315486 10.695306 9.861614 8.512982 35 H 11.276842 12.306813 12.223009 11.082529 9.933399 36 H 6.273593 7.347305 7.337153 6.238650 4.936761 37 H 2.891315 4.227909 5.281079 5.316563 4.325203 38 H 1.084135 2.131410 3.391721 3.880327 3.412182 39 H 2.149710 1.084076 2.160730 3.414784 3.880368 40 H 3.880537 3.414627 2.161000 1.084227 2.149548 41 H 3.400643 3.879520 3.401808 2.147217 1.083262 42 H 8.326229 9.477086 9.587228 8.561926 7.273480 43 H 7.703722 8.954328 9.312302 8.496045 7.169213 31 32 33 34 35 31 C 0.000000 32 H 15.391468 0.000000 33 H 12.876382 4.170889 0.000000 34 H 12.084773 5.291040 3.901833 0.000000 35 H 13.433509 6.256259 7.399202 4.272271 0.000000 36 H 8.657015 6.853428 5.460753 4.525088 5.861584 37 H 6.616051 10.747121 7.247107 7.071197 10.184203 38 H 4.587243 12.550602 9.269632 8.947403 11.553880 39 H 2.679045 14.686471 11.608371 11.128731 13.273556 40 H 2.681496 13.370345 11.390362 10.374639 11.200985 41 H 4.604041 10.955174 8.967192 7.960522 9.073056 42 H 10.912116 4.599164 3.845529 4.541502 6.155645 43 H 10.688681 5.144001 2.782007 4.538091 7.269447 36 37 38 39 40 36 H 0.000000 37 H 5.554813 0.000000 38 H 6.630224 2.218898 0.000000 39 H 8.348546 4.669053 2.453200 0.000000 40 H 6.559425 6.341343 4.964511 4.309727 0.000000 41 H 4.127269 4.810358 4.306618 4.963594 2.478999 42 H 2.693982 7.093584 8.501258 10.410159 8.896428 43 H 3.312873 6.039961 7.669954 9.777186 9.024828 41 42 43 41 H 0.000000 42 H 6.534520 0.000000 43 H 6.657374 1.781792 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): 0.3099037 0.0577940 0.0546290 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 2787.4024609915 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-56841.chk" B after Tr= 0.000903 -0.000517 0.000310 Rot= 1.000000 0.000009 -0.000003 -0.000034 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= 37743627. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2329 1587. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 3.21D-15 for 1968 1851. Error on total polarization charges = 0.00847 SCF Done: E(RB3LYP) = -1754.74508030 A.U. after 7 cycles NFock= 7 Conv=0.97D-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 -0.000002768 -0.000003385 -0.000007233 2 9 0.000000191 0.000001661 0.000002106 3 9 0.000000948 0.000003538 0.000002742 4 8 -0.000006274 0.000003837 -0.000005053 5 1 0.000006406 0.000001076 0.000003067 6 7 0.000001999 0.000005800 0.000007753 7 7 0.000010327 -0.000003959 0.000001483 8 7 -0.000010512 0.000000758 0.000007280 9 7 -0.000002519 -0.000001054 -0.000002351 10 7 0.000002404 0.000000402 0.000003590 11 6 -0.000007992 0.000000143 -0.000013233 12 6 0.000002166 -0.000005021 -0.000003324 13 6 0.000005661 -0.000002660 -0.000004320 14 6 0.000007745 -0.000006356 0.000002405 15 6 -0.000008053 0.000005640 -0.000010220 16 6 -0.000000424 -0.000001326 0.000001776 17 6 -0.000000592 -0.000008365 0.000000346 18 6 -0.000001519 0.000013415 0.000000531 19 6 0.000003425 -0.000008502 0.000000437 20 6 -0.000006055 0.000000730 -0.000000436 21 6 -0.000004640 0.000007215 0.000004561 22 6 0.000001245 0.000002947 0.000001558 23 6 0.000003814 0.000002874 0.000011959 24 6 -0.000000800 -0.000005702 -0.000008974 25 6 0.000000281 -0.000003159 0.000001762 26 6 -0.000001663 -0.000001491 0.000003064 27 6 0.000001787 -0.000006406 -0.000000230 28 6 0.000000849 0.000003643 0.000005486 29 6 0.000001736 0.000000328 -0.000003225 30 6 0.000001596 0.000005649 0.000003977 31 6 -0.000000434 -0.000003356 -0.000007635 32 1 -0.000001025 0.000001026 0.000000645 33 1 -0.000000342 0.000001645 -0.000001565 34 1 0.000001874 0.000001534 0.000002390 35 1 0.000001664 0.000000132 0.000001542 36 1 0.000001037 -0.000002310 -0.000001018 37 1 0.000001586 0.000001846 -0.000001325 38 1 -0.000001088 0.000002389 0.000000805 39 1 0.000000981 0.000000402 -0.000001183 40 1 0.000001395 -0.000001237 -0.000000113 41 1 0.000000306 -0.000001465 0.000001307 42 1 -0.000002516 -0.000003917 0.000000308 43 1 -0.000002209 0.000001040 -0.000001440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013415 RMS 0.000004310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008285 RMS 0.000002272 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= -1.46D-08 DEPred=-1.19D-08 R= 1.22D+00 Trust test= 1.22D+00 RLast= 2.14D-03 DXMaxT set to 1.19D-01 ITU= 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00140 0.00239 0.00816 0.00944 0.01084 Eigenvalues --- 0.01240 0.01458 0.01498 0.01621 0.01731 Eigenvalues --- 0.01750 0.01770 0.01944 0.02014 0.02018 Eigenvalues --- 0.02051 0.02084 0.02089 0.02112 0.02127 Eigenvalues --- 0.02129 0.02149 0.02159 0.02165 0.02188 Eigenvalues --- 0.02237 0.02253 0.02287 0.02326 0.02401 Eigenvalues --- 0.02448 0.02449 0.02901 0.03479 0.04377 Eigenvalues --- 0.05482 0.05586 0.06448 0.06982 0.07754 Eigenvalues --- 0.07794 0.08143 0.09503 0.12593 0.13178 Eigenvalues --- 0.15789 0.15861 0.15971 0.15998 0.16000 Eigenvalues --- 0.16003 0.16004 0.16006 0.16093 0.16254 Eigenvalues --- 0.16451 0.17662 0.20530 0.21619 0.22034 Eigenvalues --- 0.22517 0.22955 0.23321 0.23600 0.23767 Eigenvalues --- 0.23891 0.24057 0.24499 0.24905 0.24964 Eigenvalues --- 0.25008 0.25053 0.25267 0.25779 0.25842 Eigenvalues --- 0.26368 0.27258 0.31189 0.33164 0.33924 Eigenvalues --- 0.34424 0.34607 0.35007 0.35094 0.35293 Eigenvalues --- 0.35372 0.35394 0.35509 0.35586 0.35730 Eigenvalues --- 0.35901 0.36025 0.36253 0.37371 0.38792 Eigenvalues --- 0.39396 0.39739 0.40882 0.41217 0.41894 Eigenvalues --- 0.42743 0.43988 0.44483 0.44795 0.45349 Eigenvalues --- 0.45815 0.46046 0.46188 0.46543 0.48314 Eigenvalues --- 0.48578 0.49780 0.50623 0.50745 0.52372 Eigenvalues --- 0.52467 0.53199 0.54507 0.54904 0.58776 Eigenvalues --- 0.59719 0.64978 1.25831 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.22769427D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.41734 -1.41734 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00111321 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38400 0.00000 -0.00008 0.00003 -0.00005 3.38394 R2 3.21227 0.00001 0.00001 0.00001 0.00001 3.21228 R3 2.55986 -0.00000 0.00002 -0.00001 0.00001 2.55987 R4 2.60739 0.00000 -0.00007 0.00002 -0.00005 2.60734 R5 1.83127 -0.00001 0.00004 -0.00003 0.00001 1.83128 R6 2.68353 -0.00000 -0.00008 0.00002 -0.00006 2.68348 R7 2.57960 -0.00000 -0.00002 0.00001 -0.00001 2.57959 R8 2.50115 -0.00000 0.00002 -0.00001 0.00001 2.50117 R9 2.57718 0.00000 -0.00002 0.00001 -0.00001 2.57717 R10 2.50187 0.00000 0.00001 -0.00000 0.00001 2.50188 R11 2.55638 0.00000 -0.00002 0.00000 -0.00001 2.55637 R12 2.73852 -0.00000 0.00002 -0.00001 0.00001 2.73853 R13 2.54141 -0.00000 -0.00000 -0.00000 -0.00001 2.54141 R14 2.54325 0.00000 0.00002 -0.00000 0.00002 2.54327 R15 2.19910 0.00000 -0.00001 0.00001 -0.00000 2.19910 R16 2.04347 -0.00000 0.00000 -0.00000 0.00000 2.04348 R17 2.04039 -0.00000 0.00001 -0.00001 0.00000 2.04039 R18 2.94571 0.00000 -0.00001 -0.00001 -0.00001 2.94569 R19 2.05463 -0.00000 0.00001 -0.00001 -0.00000 2.05463 R20 2.06448 -0.00000 0.00002 -0.00001 0.00001 2.06448 R21 2.97422 0.00001 0.00012 -0.00004 0.00009 2.97431 R22 2.80510 0.00000 -0.00007 0.00003 -0.00004 2.80506 R23 2.64847 -0.00001 0.00003 -0.00002 0.00001 2.64848 R24 2.64306 -0.00000 -0.00002 0.00001 -0.00001 2.64305 R25 2.62731 -0.00000 -0.00001 0.00000 -0.00001 2.62731 R26 2.04572 -0.00000 0.00001 -0.00000 0.00000 2.04573 R27 2.64497 0.00001 -0.00002 0.00002 -0.00000 2.64497 R28 2.61369 -0.00000 -0.00001 0.00000 -0.00001 2.61368 R29 2.05757 -0.00000 0.00001 -0.00001 0.00000 2.05757 R30 2.58661 -0.00001 0.00005 -0.00002 0.00003 2.58663 R31 2.61672 0.00000 0.00003 -0.00001 0.00002 2.61675 R32 2.04842 -0.00000 0.00001 -0.00001 0.00000 2.04842 R33 2.65316 -0.00001 0.00001 -0.00001 -0.00000 2.65316 R34 2.04211 -0.00000 0.00001 -0.00001 0.00000 2.04211 R35 2.78927 0.00001 -0.00001 0.00001 0.00000 2.78927 R36 2.65563 0.00000 0.00000 0.00000 0.00001 2.65563 R37 2.65672 0.00000 -0.00001 0.00000 -0.00000 2.65672 R38 2.62435 -0.00000 -0.00001 0.00000 -0.00000 2.62435 R39 2.04872 -0.00000 0.00001 -0.00001 -0.00000 2.04872 R40 2.65521 0.00000 -0.00001 0.00001 -0.00000 2.65520 R41 2.04861 -0.00000 0.00001 -0.00001 0.00000 2.04861 R42 2.65622 0.00000 -0.00001 0.00001 -0.00001 2.65622 R43 2.70785 -0.00000 0.00002 -0.00002 0.00001 2.70786 R44 2.62309 -0.00000 0.00001 -0.00001 0.00000 2.62309 R45 2.04889 -0.00000 0.00001 -0.00001 0.00000 2.04889 R46 2.04707 -0.00000 0.00000 -0.00000 -0.00000 2.04707 A1 1.55035 -0.00000 0.00002 -0.00001 0.00001 1.55036 A2 1.90580 0.00000 0.00002 -0.00001 0.00001 1.90581 A3 1.78898 0.00001 -0.00003 0.00003 -0.00000 1.78897 A4 1.78496 0.00001 -0.00003 0.00003 -0.00000 1.78496 A5 1.91127 -0.00000 0.00002 -0.00001 0.00001 1.91127 A6 2.11159 -0.00000 0.00003 -0.00001 0.00002 2.11161 A7 2.26002 0.00000 -0.00005 0.00002 -0.00003 2.25999 A8 1.96474 0.00000 0.00000 0.00000 0.00000 1.96474 A9 2.01169 -0.00001 0.00003 -0.00003 0.00000 2.01169 A10 2.15008 0.00000 -0.00003 0.00002 -0.00000 2.15008 A11 2.12139 0.00000 -0.00001 0.00001 0.00000 2.12139 A12 1.92787 -0.00000 0.00000 -0.00001 -0.00000 1.92786 A13 2.21389 0.00000 -0.00004 0.00002 -0.00002 2.21387 A14 2.14143 0.00000 0.00004 -0.00001 0.00002 2.14145 A15 1.96929 0.00000 0.00000 0.00000 0.00001 1.96930 A16 1.87577 0.00000 0.00001 -0.00000 0.00001 1.87578 A17 1.90530 0.00000 -0.00005 0.00002 -0.00003 1.90527 A18 1.91695 -0.00000 0.00003 -0.00002 0.00001 1.91696 A19 1.88244 -0.00000 -0.00000 0.00001 0.00000 1.88245 A20 1.91388 0.00000 0.00001 -0.00001 0.00000 1.91388 A21 1.83153 -0.00000 0.00008 -0.00005 0.00003 1.83156 A22 1.95007 -0.00000 0.00002 -0.00001 0.00001 1.95007 A23 1.95481 0.00000 0.00006 -0.00003 0.00003 1.95484 A24 1.93445 0.00000 -0.00003 0.00004 0.00001 1.93446 A25 1.93177 0.00000 0.00001 0.00004 0.00005 1.93182 A26 1.86280 -0.00000 -0.00014 0.00002 -0.00012 1.86268 A27 2.09777 -0.00001 -0.00003 -0.00000 -0.00003 2.09774 A28 2.12396 0.00000 0.00000 0.00001 0.00001 2.12397 A29 2.06026 0.00000 0.00003 -0.00001 0.00002 2.06028 A30 2.07807 -0.00000 -0.00003 0.00002 -0.00001 2.07805 A31 2.13361 -0.00000 0.00008 -0.00003 0.00005 2.13365 A32 2.07009 0.00000 -0.00005 0.00001 -0.00004 2.07005 A33 2.06430 0.00000 -0.00000 0.00000 -0.00000 2.06430 A34 2.08812 0.00000 -0.00002 0.00002 -0.00000 2.08811 A35 2.12946 -0.00000 0.00002 -0.00002 0.00000 2.12946 A36 2.06121 -0.00000 0.00000 -0.00000 0.00000 2.06121 A37 2.07155 0.00000 0.00002 -0.00001 0.00001 2.07156 A38 2.14890 0.00000 -0.00002 0.00001 -0.00001 2.14888 A39 2.10036 0.00000 0.00000 0.00000 0.00001 2.10036 A40 2.05440 0.00000 0.00003 -0.00001 0.00002 2.05442 A41 2.09442 -0.00000 0.00000 -0.00000 -0.00000 2.09442 A42 2.13357 -0.00000 -0.00003 0.00001 -0.00002 2.13354 A43 2.23851 -0.00000 0.00002 -0.00001 0.00001 2.23853 A44 2.03638 0.00000 0.00002 -0.00001 0.00001 2.03638 A45 2.00829 0.00000 -0.00004 0.00002 -0.00002 2.00827 A46 1.96065 -0.00000 0.00001 -0.00001 0.00001 1.96066 A47 2.19302 -0.00000 -0.00000 0.00000 0.00000 2.19303 A48 2.12852 0.00000 -0.00001 0.00001 -0.00001 2.12851 A49 1.95123 -0.00000 -0.00001 0.00000 -0.00001 1.95122 A50 2.09907 0.00000 -0.00003 -0.00000 -0.00003 2.09904 A51 2.23287 0.00000 0.00004 -0.00001 0.00004 2.23290 A52 1.99775 0.00000 -0.00002 0.00000 -0.00001 1.99774 A53 2.09654 -0.00000 -0.00003 0.00000 -0.00002 2.09651 A54 2.18886 -0.00000 0.00004 -0.00001 0.00004 2.18890 A55 2.12295 0.00000 0.00000 0.00001 0.00001 2.12296 A56 2.08394 -0.00000 0.00001 -0.00001 -0.00000 2.08394 A57 2.07630 -0.00000 -0.00001 -0.00000 -0.00001 2.07629 A58 2.10741 0.00000 0.00001 0.00000 0.00001 2.10742 A59 2.10674 0.00000 0.00000 0.00000 0.00001 2.10675 A60 2.06902 -0.00000 -0.00001 -0.00001 -0.00001 2.06901 A61 2.09130 -0.00000 0.00001 -0.00000 0.00000 2.09131 A62 2.09897 0.00000 -0.00000 0.00000 -0.00000 2.09897 A63 2.09291 0.00000 -0.00000 0.00000 -0.00000 2.09291 A64 2.09255 0.00000 -0.00001 0.00000 -0.00001 2.09254 A65 2.09427 -0.00000 0.00001 -0.00000 0.00000 2.09428 A66 2.09636 0.00000 -0.00000 0.00000 0.00000 2.09636 A67 2.09134 0.00000 0.00001 -0.00000 0.00001 2.09134 A68 2.09236 0.00000 -0.00001 0.00000 -0.00000 2.09236 A69 2.09949 -0.00000 -0.00000 -0.00000 -0.00000 2.09948 A70 2.10746 0.00000 -0.00000 0.00000 0.00000 2.10747 A71 2.07877 -0.00000 0.00001 -0.00001 0.00000 2.07877 A72 2.09696 -0.00000 -0.00001 0.00000 -0.00001 2.09695 A73 3.14110 -0.00000 0.00002 -0.00002 0.00000 3.14110 A74 3.14138 0.00000 -0.00009 0.00006 -0.00003 3.14135 D1 -0.00596 -0.00000 0.00015 -0.00027 -0.00012 -0.00608 D2 3.08844 -0.00000 0.00015 -0.00021 -0.00006 3.08839 D3 0.00020 0.00000 -0.00012 0.00028 0.00016 0.00036 D4 3.13520 0.00000 0.00011 0.00009 0.00020 3.13540 D5 -2.91129 -0.00000 0.00019 0.00005 0.00025 -2.91104 D6 -0.81384 -0.00000 0.00022 0.00006 0.00028 -0.81356 D7 1.27512 -0.00000 0.00010 0.00005 0.00015 1.27527 D8 0.00241 0.00000 -0.00009 0.00027 0.00018 0.00259 D9 3.13692 -0.00000 0.00002 -0.00006 -0.00004 3.13688 D10 -0.00430 -0.00000 0.00000 -0.00005 -0.00005 -0.00435 D11 3.13639 -0.00000 0.00003 -0.00009 -0.00006 3.13633 D12 -0.00312 0.00000 -0.00013 0.00031 0.00018 -0.00294 D13 -3.12039 0.00000 -0.00001 0.00020 0.00019 -3.12020 D14 0.00042 -0.00001 0.00014 -0.00036 -0.00022 0.00020 D15 -3.13422 -0.00000 0.00003 -0.00004 -0.00001 -3.13423 D16 0.00492 -0.00000 0.00008 -0.00016 -0.00008 0.00484 D17 -3.13581 -0.00000 0.00006 -0.00013 -0.00007 -3.13589 D18 3.11949 -0.00000 -0.00005 -0.00004 -0.00009 3.11940 D19 -0.02124 -0.00000 -0.00007 -0.00001 -0.00008 -0.02132 D20 1.79375 0.00000 -0.00026 0.00005 -0.00021 1.79353 D21 -0.32211 0.00000 -0.00030 0.00007 -0.00023 -0.32234 D22 -2.39672 0.00000 -0.00029 0.00007 -0.00022 -2.39694 D23 -1.31814 -0.00000 -0.00011 -0.00009 -0.00020 -1.31834 D24 2.84919 -0.00000 -0.00016 -0.00007 -0.00022 2.84897 D25 0.77458 -0.00000 -0.00015 -0.00006 -0.00021 0.77437 D26 0.01031 0.00000 -0.00014 0.00018 0.00004 0.01035 D27 -3.08609 0.00000 -0.00014 0.00012 -0.00002 -3.08611 D28 -0.01039 0.00000 0.00004 0.00004 0.00009 -0.01030 D29 3.14015 -0.00000 0.00003 -0.00005 -0.00002 3.14013 D30 1.12692 -0.00000 -0.00015 0.00024 0.00009 1.12700 D31 -0.98087 0.00000 -0.00021 0.00026 0.00005 -0.98081 D32 -3.04425 0.00000 -0.00003 0.00019 0.00017 -3.04408 D33 -3.06396 -0.00000 -0.00011 0.00022 0.00011 -3.06385 D34 1.11144 0.00000 -0.00017 0.00024 0.00007 1.11151 D35 -0.95194 0.00000 0.00001 0.00018 0.00019 -0.95175 D36 -0.97890 -0.00000 -0.00009 0.00020 0.00012 -0.97879 D37 -3.08669 -0.00000 -0.00014 0.00023 0.00008 -3.08661 D38 1.13312 0.00000 0.00004 0.00016 0.00020 1.13331 D39 -0.04264 0.00000 0.00015 -0.00010 0.00005 -0.04259 D40 -3.13076 -0.00000 0.00009 -0.00007 0.00001 -3.13075 D41 1.99337 -0.00000 0.00025 -0.00015 0.00010 1.99348 D42 -1.09474 -0.00000 0.00018 -0.00012 0.00007 -1.09468 D43 -2.18499 0.00000 0.00016 -0.00007 0.00010 -2.18490 D44 1.01007 0.00000 0.00010 -0.00004 0.00006 1.01013 D45 0.12266 -0.00000 -0.00043 -0.00004 -0.00046 0.12219 D46 -3.01558 -0.00000 -0.00024 -0.00006 -0.00030 -3.01588 D47 -1.91461 0.00000 -0.00057 0.00001 -0.00056 -1.91517 D48 1.23034 0.00000 -0.00039 -0.00001 -0.00039 1.22995 D49 2.26204 -0.00000 -0.00046 -0.00006 -0.00052 2.26152 D50 -0.87620 -0.00000 -0.00028 -0.00008 -0.00036 -0.87655 D51 -3.11001 0.00000 -0.00006 0.00003 -0.00003 -3.11004 D52 -0.02658 0.00000 -0.00016 0.00005 -0.00011 -0.02669 D53 -0.01997 0.00000 0.00000 -0.00000 0.00000 -0.01996 D54 3.06346 0.00000 -0.00009 0.00002 -0.00008 3.06339 D55 0.05410 -0.00000 0.00005 0.00004 0.00009 0.05418 D56 -3.13048 -0.00000 0.00015 -0.00007 0.00007 -3.13041 D57 -3.03513 -0.00000 -0.00002 0.00007 0.00005 -3.03507 D58 0.06348 -0.00000 0.00008 -0.00005 0.00004 0.06352 D59 -3.13819 -0.00000 0.00001 -0.00002 -0.00001 -3.13820 D60 -0.05182 0.00000 -0.00007 0.00003 -0.00004 -0.05186 D61 0.05943 0.00000 0.00010 -0.00004 0.00006 0.05949 D62 -3.13738 0.00000 0.00002 0.00001 0.00003 -3.13735 D63 -3.11670 -0.00000 -0.00003 0.00004 0.00001 -3.11669 D64 0.08236 -0.00000 0.00006 0.00001 0.00007 0.08243 D65 0.08085 -0.00000 0.00005 -0.00001 0.00004 0.08089 D66 -3.00327 -0.00000 0.00014 -0.00004 0.00010 -3.00318 D67 -0.03722 -0.00000 0.00004 -0.00004 0.00000 -0.03722 D68 3.04418 -0.00000 -0.00005 -0.00000 -0.00006 3.04412 D69 3.06311 0.00000 -0.00000 -0.00005 -0.00006 3.06305 D70 -0.03454 0.00000 -0.00011 0.00007 -0.00004 -0.03458 D71 0.06681 -0.00000 0.00032 -0.00010 0.00022 0.06703 D72 -3.12623 0.00000 0.00032 -0.00003 0.00028 -3.12594 D73 -3.07809 -0.00000 0.00014 -0.00008 0.00006 -3.07803 D74 0.01205 0.00000 0.00014 -0.00002 0.00012 0.01218 D75 0.00567 -0.00000 0.00007 -0.00025 -0.00018 0.00550 D76 3.13778 -0.00000 0.00009 -0.00016 -0.00007 3.13771 D77 -3.12870 -0.00000 -0.00018 -0.00004 -0.00022 -3.12892 D78 0.00340 0.00000 -0.00017 0.00006 -0.00011 0.00330 D79 -3.08723 -0.00000 -0.00131 -0.00007 -0.00139 -3.08862 D80 0.05435 -0.00000 -0.00127 -0.00008 -0.00135 0.05299 D81 0.06435 -0.00000 -0.00132 -0.00018 -0.00150 0.06285 D82 -3.07726 -0.00000 -0.00128 -0.00019 -0.00147 -3.07873 D83 -3.13930 -0.00000 -0.00001 -0.00001 -0.00002 -3.13932 D84 0.00704 -0.00000 -0.00012 -0.00002 -0.00013 0.00691 D85 0.00231 -0.00000 -0.00005 0.00000 -0.00005 0.00226 D86 -3.13454 -0.00000 -0.00016 -0.00001 -0.00016 -3.13470 D87 3.13951 0.00000 0.00000 0.00001 0.00001 3.13952 D88 -0.00104 0.00000 -0.00000 0.00001 0.00001 -0.00104 D89 -0.00210 0.00000 0.00005 -0.00000 0.00005 -0.00205 D90 3.14054 0.00000 0.00004 0.00000 0.00004 3.14058 D91 -0.00084 0.00000 0.00002 -0.00000 0.00002 -0.00082 D92 -3.14079 -0.00000 -0.00001 -0.00001 -0.00002 -3.14081 D93 3.13610 0.00000 0.00013 0.00001 0.00013 3.13624 D94 -0.00385 0.00000 0.00009 0.00000 0.00009 -0.00375 D95 -0.00086 -0.00000 0.00001 0.00000 0.00001 -0.00085 D96 3.14135 -0.00000 0.00000 -0.00000 -0.00000 3.14135 D97 3.13910 0.00000 0.00005 0.00000 0.00005 3.13915 D98 -0.00188 0.00000 0.00004 -0.00000 0.00003 -0.00184 D99 0.00106 0.00000 -0.00002 0.00000 -0.00002 0.00105 D100 -3.14107 0.00000 -0.00001 0.00000 -0.00001 -3.14108 D101 -3.14115 0.00000 -0.00001 0.00001 -0.00000 -3.14115 D102 -0.00010 0.00000 0.00000 0.00001 0.00001 -0.00010 D103 0.00043 -0.00000 -0.00001 -0.00000 -0.00001 0.00042 D104 3.14097 -0.00000 -0.00000 -0.00000 -0.00001 3.14096 D105 -3.14061 -0.00000 -0.00002 -0.00000 -0.00002 -3.14063 D106 -0.00007 -0.00000 -0.00001 -0.00000 -0.00002 -0.00009 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.006595 0.000006 NO RMS Displacement 0.001113 0.000004 NO Predicted change in Energy=-1.113848D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176144 5.328312 7.729895 2 9 0 -0.352073 7.443275 1.384316 3 9 0 2.913409 10.178671 4.807800 4 8 0 2.683757 5.922032 5.015401 5 1 0 1.734254 5.731747 4.978812 6 7 0 5.245870 6.055739 1.648224 7 7 0 4.962626 8.134346 2.518772 8 7 0 4.761031 7.181454 3.473368 9 7 0 1.862060 7.714398 8.756427 10 7 0 -0.063463 9.165069 15.992843 11 6 0 5.248864 7.406414 1.450601 12 6 0 4.931747 5.954437 2.929972 13 6 0 4.390062 7.546928 4.825736 14 6 0 2.875068 7.325360 5.118203 15 6 0 1.984695 8.112050 4.085909 16 6 0 1.175558 7.415253 3.178154 17 6 0 0.427504 8.132666 2.251496 18 6 0 0.409916 9.532126 2.236048 19 6 0 1.240634 10.203785 3.114542 20 6 0 2.019400 9.507561 3.999062 21 6 0 2.520748 7.837738 6.465531 22 6 0 2.179810 7.113982 7.595751 23 6 0 1.750657 5.487076 9.367972 24 6 0 1.629046 6.833492 9.746877 25 6 0 1.267821 7.313341 11.095167 26 6 0 1.079227 6.425109 12.167710 27 6 0 0.736915 6.896667 13.428291 28 6 0 0.577256 8.276722 13.638503 29 6 0 0.765498 9.174036 12.573078 30 6 0 1.107283 8.692300 11.316940 31 6 0 0.223806 8.767254 14.937641 32 1 0 5.473843 7.864708 0.497346 33 1 0 4.817198 5.043689 3.498504 34 1 0 1.152000 6.333722 3.137479 35 1 0 -0.292157 10.038826 1.575840 36 1 0 2.522692 8.914215 6.592816 37 1 0 1.602043 4.608736 9.979702 38 1 0 1.202038 5.356797 12.029963 39 1 0 0.594042 6.204483 14.250297 40 1 0 0.642716 10.238960 12.735595 41 1 0 1.253040 9.379125 10.492026 42 1 0 4.642415 8.595768 4.961357 43 1 0 4.960000 6.937635 5.531031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.150617 0.000000 3 F 5.710357 5.464980 0.000000 4 O 2.824650 4.971441 4.267882 0.000000 5 H 2.815401 4.494719 4.603780 0.969073 0.000000 6 N 6.851211 5.773376 5.694020 4.233224 4.850694 7 N 6.541721 5.478193 3.690286 4.039893 4.716637 8 N 5.313548 5.529604 3.765332 2.877339 3.678232 9 N 2.616452 7.702202 4.771754 4.228834 4.268210 10 N 9.381517 14.712476 11.618707 11.771522 11.675974 11 C 7.293124 5.601451 4.940703 4.635836 5.254072 12 C 5.569976 5.703021 5.044213 3.066516 3.804115 13 C 4.272918 5.860202 3.017764 2.363840 3.220502 14 C 3.361195 4.936624 2.870401 1.420034 1.964813 15 C 4.589607 3.634054 2.377932 2.479682 2.554573 16 C 5.106352 2.356332 3.648610 2.807107 2.527588 17 C 6.398046 1.354622 4.111028 4.197232 3.861381 18 C 7.139606 2.381044 3.646835 5.091948 4.870268 19 C 6.778414 3.626405 2.380322 4.901967 4.870143 20 C 5.604446 4.089262 1.379746 3.785543 3.911265 21 C 2.831004 5.850423 2.895207 2.408190 2.695200 22 C 1.790705 6.715712 4.207512 2.886678 2.992902 23 C 1.699865 8.484513 6.645165 4.472665 4.396005 24 C 2.575481 8.615631 6.101991 4.932549 4.894830 25 C 4.011290 9.845891 7.102750 6.395637 6.334730 26 C 4.701105 10.925514 8.462962 7.347320 7.251900 27 C 6.082996 12.105454 9.477423 8.690041 8.587515 28 C 6.794204 12.317605 9.330398 9.183669 9.099768 29 C 6.343180 11.376858 8.119258 8.448297 8.394088 30 C 5.032471 10.116660 6.916668 7.061801 7.023520 31 C 8.221286 13.630010 10.575431 10.611196 10.520172 32 H 8.343733 5.908098 5.521799 5.654325 6.214305 33 H 4.996083 6.078584 5.630872 2.761166 3.488449 34 H 4.811446 2.562601 4.547106 2.458122 2.022845 35 H 8.133502 2.603297 4.554205 6.134708 5.851282 36 H 3.777796 6.128328 2.222114 3.386346 3.654414 37 H 2.430847 9.259258 7.713134 5.247774 5.127137 38 H 4.409114 10.958945 8.850927 7.191597 7.081142 39 H 6.766562 12.960062 10.504018 9.472591 9.353288 40 H 7.177945 11.732732 8.246794 9.077616 9.037373 41 H 4.989046 9.448508 5.975494 6.632636 6.628006 42 H 4.942020 6.250470 2.349175 3.314834 4.081705 43 H 3.895481 6.757887 3.900758 2.545310 3.487771 6 7 8 9 10 6 N 0.000000 7 N 2.271274 0.000000 8 N 2.198512 1.363781 0.000000 9 N 8.045363 6.978411 6.049692 0.000000 10 N 15.608493 14.417856 13.562733 7.627437 0.000000 11 C 1.365060 1.323935 2.092887 8.058561 15.581736 12 C 1.323561 2.218568 1.352773 6.816745 14.349177 13 C 3.612842 2.448463 1.449168 4.676449 12.130810 14 C 4.390147 3.430656 2.506600 3.796606 11.413908 15 C 4.561357 3.365188 2.991531 4.689020 12.127609 16 C 4.555919 3.910724 3.605194 5.628312 12.992816 17 C 5.281497 4.542992 4.601873 6.674356 13.788819 18 C 5.984751 4.770838 5.097923 6.923020 13.769831 19 C 5.949646 4.300087 4.653648 6.197910 12.985771 20 C 5.277463 3.569252 3.633685 5.086523 12.178112 21 C 5.814487 4.650555 3.795078 2.386899 9.960403 22 C 6.774487 5.878854 4.864288 1.344855 8.930307 23 C 8.493197 8.014757 6.832249 2.312436 7.791507 24 C 8.903623 8.065388 7.020493 1.345839 6.878439 25 C 10.327205 9.374444 8.385209 2.446154 5.402633 26 C 11.320641 10.540602 9.472028 3.729871 4.841980 27 C 12.641512 11.764612 10.741281 4.874520 3.516131 28 C 13.057393 11.954086 11.046879 5.079526 2.596652 29 C 12.212695 10.944675 10.136044 4.230817 3.518814 30 C 10.842666 9.621993 8.783743 2.842922 4.843370 31 C 14.463127 13.307340 12.431039 6.480724 1.163715 32 H 2.156122 2.102429 3.135545 9.015542 16.506457 33 H 2.152102 3.245487 2.138651 6.596308 14.032645 34 H 4.365195 4.259803 3.722443 5.829497 13.219466 35 H 6.822021 5.668238 6.107365 7.848851 14.445267 36 H 6.327367 4.812412 4.212312 2.560705 9.752520 37 H 9.207868 8.910047 7.676618 3.348006 7.726056 38 H 11.163405 10.598093 9.445164 4.087781 5.639933 39 H 13.434057 12.666396 11.595709 5.836979 3.497692 40 H 12.712913 11.290461 10.587621 4.867647 3.501656 41 H 10.256726 8.881627 8.148455 2.480832 5.660211 42 H 4.218146 2.506326 2.056323 4.786412 12.006792 43 H 3.991948 3.241270 2.081589 4.539138 11.817197 11 12 13 14 15 11 C 0.000000 12 C 2.096984 0.000000 13 C 3.485516 2.534437 0.000000 14 C 4.369529 3.301168 1.558793 0.000000 15 C 4.254124 3.831005 2.579244 1.573937 0.000000 16 C 4.424516 4.037887 3.614540 2.580737 1.401516 17 C 4.941093 5.049081 4.761478 3.854909 2.406312 18 C 5.343313 5.807611 5.146752 4.387893 2.813988 19 C 5.163322 5.631638 4.461611 3.869285 2.423331 20 C 4.619406 4.716928 3.185516 2.597431 1.398641 21 C 5.725224 4.675459 2.503565 1.484375 2.454629 22 C 6.875135 5.539602 3.570104 2.581920 3.654203 23 C 8.866007 7.196221 5.642815 4.764885 5.903004 24 C 9.069704 7.625665 5.687692 4.818624 5.814444 25 C 10.434320 9.052148 7.007762 6.189305 7.090948 26 C 11.541458 10.019942 8.131709 7.330146 8.305489 27 C 12.809473 11.344563 9.368687 8.591452 9.503380 28 C 13.081526 11.790981 9.629899 8.875840 9.657125 29 C 12.121656 10.986943 8.706679 7.965114 8.639809 30 C 10.777330 9.615802 7.363712 6.589228 7.307144 31 C 14.456948 13.200786 11.004432 10.272761 11.013179 32 H 1.081361 3.140171 4.473312 5.328869 5.011298 33 H 3.156377 1.079728 2.865344 3.406071 4.216985 34 H 4.558567 3.804393 3.848004 2.806347 2.180677 35 H 6.135813 6.767946 6.220495 5.471979 3.898329 36 H 6.012309 5.289637 2.911893 2.196159 2.686539 37 H 9.688751 7.911797 6.555105 5.712689 6.867055 38 H 11.510893 9.852804 8.176862 7.378801 8.444642 39 H 13.672756 12.125509 10.248624 9.479166 10.434919 40 H 12.513633 11.528364 9.157266 8.455597 9.007871 41 H 10.079959 9.079980 6.730877 5.977199 6.571084 42 H 3.756029 3.344678 1.087263 2.182212 2.839695 43 H 4.117415 2.780824 1.092478 2.160485 3.509995 16 17 18 19 20 16 C 0.000000 17 C 1.390310 0.000000 18 C 2.440271 1.399655 0.000000 19 C 2.790017 2.386537 1.383101 0.000000 20 C 2.400774 2.734677 2.387313 1.368788 0.000000 21 C 3.576993 4.714525 5.021463 4.297209 3.020452 22 C 4.540313 5.715711 6.140551 5.523601 4.323323 23 C 6.508644 7.706757 8.308090 7.849386 6.712803 24 C 6.610009 7.701447 8.073504 7.449672 6.351410 25 C 7.918206 8.921207 9.172949 8.487979 7.465533 26 C 9.044433 10.083243 10.427821 9.811437 8.781358 27 C 10.272616 11.249185 11.502995 10.842702 9.867721 28 C 10.512801 11.388902 11.472577 10.719487 9.824132 29 C 9.566925 10.379486 10.349341 9.526282 8.671635 30 C 8.238649 9.108104 9.146269 8.341565 7.419431 31 C 11.875153 12.703640 12.725963 11.953378 11.109668 32 H 5.085665 5.349241 5.607737 5.499187 5.185957 33 H 4.357577 5.510556 6.415918 6.290138 5.291917 34 H 1.082552 2.132149 3.404857 3.871146 3.401172 35 H 3.406573 2.146595 1.088819 2.178133 3.390803 36 H 3.965043 4.883409 4.881297 3.924927 2.707937 37 H 7.370175 8.574543 9.253384 8.863725 7.742141 38 H 9.088040 10.194301 10.676217 10.147883 9.077021 39 H 11.153317 12.153882 12.467931 11.849791 10.864152 40 H 9.980076 10.695752 10.525888 9.639679 8.874527 41 H 7.573343 8.375053 8.300328 7.423443 6.539296 42 H 4.073392 5.032225 5.120364 4.191487 2.938977 43 H 4.481756 5.720749 6.188017 5.508252 4.195066 21 22 23 24 25 21 C 0.000000 22 C 1.384723 0.000000 23 C 3.813504 2.443719 0.000000 24 C 3.545543 2.238160 1.403992 0.000000 25 C 4.824764 3.621793 2.559605 1.476017 0.000000 26 C 6.048829 4.752750 3.028077 2.515851 1.405302 27 C 7.248979 6.012296 4.415972 3.788495 2.428775 28 C 7.444554 6.358851 5.234159 4.281813 2.805982 29 C 6.493744 5.569370 4.983664 3.769784 2.428730 30 C 5.124873 4.181943 3.806030 2.488473 1.405874 31 C 8.827037 7.775771 6.641690 5.714732 4.238919 32 H 6.658884 7.861399 9.909755 10.069741 11.415272 33 H 4.677996 5.294276 6.637087 7.239467 8.686696 34 H 3.900189 4.641271 6.316189 6.645411 8.018596 35 H 6.055271 7.134751 9.252505 8.985046 10.023941 36 H 1.083978 2.089087 4.476920 3.882797 4.940513 37 H 4.860028 3.506180 1.080640 2.237069 2.944632 38 H 6.233536 4.868879 2.721057 2.752353 2.169387 39 H 8.184271 6.901075 5.068484 4.663441 3.411509 40 H 6.971841 6.208554 5.928644 4.637078 3.411892 41 H 4.493954 3.791858 4.081564 2.678969 2.152082 42 H 2.708989 3.898736 6.119189 5.923446 7.117312 43 H 2.762866 3.467509 5.208274 5.373961 6.688270 26 27 28 29 30 26 C 0.000000 27 C 1.388744 0.000000 28 C 2.417370 1.405074 0.000000 29 C 2.796310 2.432821 1.405610 0.000000 30 C 2.421725 2.796297 2.417289 1.388081 0.000000 31 C 3.726917 2.457746 1.432937 2.459687 3.727684 32 H 12.553186 13.805250 14.029836 13.027131 11.696810 33 H 9.541272 10.894169 11.456403 10.762152 9.391686 34 H 9.030987 10.314554 10.694722 9.861404 8.512842 35 H 11.275077 12.304989 12.221650 11.081775 9.932804 36 H 6.273650 7.347328 7.337085 6.238491 4.936596 37 H 2.891353 4.227983 5.281205 5.316706 4.325330 38 H 1.084134 2.131398 3.391712 3.880316 3.412178 39 H 2.149710 1.084078 2.160729 3.414778 3.880365 40 H 3.880528 3.414620 2.160997 1.084229 2.149550 41 H 3.400638 3.879515 3.401807 2.147215 1.083262 42 H 8.327039 9.477808 9.587500 8.561727 7.273232 43 H 7.705101 8.955604 9.313039 8.496220 7.169311 31 32 33 34 35 31 C 0.000000 32 H 15.391543 0.000000 33 H 12.877035 4.170885 0.000000 34 H 12.084182 5.290798 3.902333 0.000000 35 H 13.432083 6.255933 7.399564 4.272248 0.000000 36 H 8.656938 6.853138 5.460815 4.525163 5.861585 37 H 6.616189 10.747431 7.247920 7.070654 10.183260 38 H 4.587237 12.551462 9.271096 8.946126 11.551741 39 H 2.679050 14.687153 11.609632 11.127567 13.271376 40 H 2.681494 13.369802 11.390390 10.374686 11.200633 41 H 4.604041 10.954555 8.967084 7.960783 9.073105 42 H 10.912367 4.599252 3.845485 4.541628 6.155823 43 H 10.689404 5.144072 2.781832 4.538135 7.269531 36 37 38 39 40 36 H 0.000000 37 H 5.554795 0.000000 38 H 6.630379 2.218821 0.000000 39 H 8.348614 4.669095 2.453184 0.000000 40 H 6.559192 6.341504 4.964502 4.309722 0.000000 41 H 4.126985 4.810498 4.306620 4.963591 2.478994 42 H 2.693750 7.093946 8.502489 10.411147 8.895867 43 H 3.312812 6.040722 7.671861 9.778789 9.024602 41 42 43 41 H 0.000000 42 H 6.533744 0.000000 43 H 6.656869 1.781795 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): 0.3098954 0.0577952 0.0546322 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 2787.4147930366 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-56841.chk" B after Tr= 0.001244 -0.000741 0.000444 Rot= 1.000000 0.000013 -0.000004 -0.000047 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2533. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2360 1873. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2533. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1780 1236. Error on total polarization charges = 0.00847 SCF Done: E(RB3LYP) = -1754.74508030 A.U. after 8 cycles NFock= 8 Conv=0.28D-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 0.000009164 -0.000010556 -0.000001365 2 9 0.000002486 0.000002817 0.000004189 3 9 0.000007863 0.000007130 0.000010099 4 8 -0.000014074 -0.000007381 -0.000009545 5 1 0.000011530 0.000001452 0.000002696 6 7 -0.000014880 0.000002722 0.000009224 7 7 -0.000019251 -0.000004825 -0.000007075 8 7 0.000000379 0.000000231 0.000017697 9 7 0.000000960 -0.000002469 -0.000000558 10 7 0.000002876 0.000001410 0.000006796 11 6 0.000023886 0.000004372 -0.000005702 12 6 0.000000448 -0.000007592 -0.000013132 13 6 0.000012203 -0.000003897 -0.000005480 14 6 0.000009173 0.000010207 -0.000005395 15 6 -0.000004461 -0.000007593 -0.000006003 16 6 0.000000548 0.000002523 -0.000001037 17 6 -0.000004294 -0.000013228 -0.000003795 18 6 -0.000002636 0.000017905 0.000001953 19 6 0.000009697 -0.000011056 0.000006247 20 6 -0.000018638 0.000003480 -0.000014705 21 6 -0.000009580 0.000006507 0.000014850 22 6 -0.000004013 0.000011152 -0.000002907 23 6 -0.000008106 0.000003865 0.000008754 24 6 0.000007580 -0.000004804 -0.000011894 25 6 0.000000312 -0.000005573 0.000005086 26 6 -0.000000969 -0.000002685 0.000000862 27 6 0.000001679 -0.000007999 0.000001810 28 6 0.000001238 0.000004902 0.000008649 29 6 0.000001923 0.000002598 -0.000005238 30 6 0.000000227 0.000007354 0.000004923 31 6 -0.000001430 -0.000005556 -0.000013917 32 1 -0.000001630 0.000001160 0.000001360 33 1 -0.000000651 0.000002718 0.000000065 34 1 0.000002882 0.000001991 0.000006349 35 1 0.000002080 -0.000001174 0.000001230 36 1 -0.000000020 -0.000002906 -0.000002931 37 1 0.000000470 0.000002663 -0.000001648 38 1 -0.000001045 0.000003281 0.000001269 39 1 0.000001206 0.000000958 -0.000002304 40 1 0.000001623 -0.000002079 -0.000000426 41 1 0.000000321 -0.000001726 0.000001569 42 1 -0.000002680 -0.000003576 0.000000094 43 1 -0.000004397 0.000003278 -0.000000714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023886 RMS 0.000007080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014369 RMS 0.000003462 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= -5.99D-09 DEPred=-1.11D-08 R= 5.38D-01 Trust test= 5.38D-01 RLast= 3.27D-03 DXMaxT set to 1.19D-01 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00096 0.00238 0.00731 0.00937 0.01087 Eigenvalues --- 0.01254 0.01465 0.01510 0.01622 0.01732 Eigenvalues --- 0.01752 0.01768 0.01947 0.02014 0.02018 Eigenvalues --- 0.02052 0.02083 0.02088 0.02118 0.02127 Eigenvalues --- 0.02129 0.02156 0.02159 0.02165 0.02201 Eigenvalues --- 0.02238 0.02270 0.02289 0.02348 0.02438 Eigenvalues --- 0.02448 0.02454 0.03384 0.04052 0.04513 Eigenvalues --- 0.05485 0.06064 0.06421 0.07112 0.07727 Eigenvalues --- 0.07803 0.08143 0.09527 0.12548 0.13100 Eigenvalues --- 0.15766 0.15845 0.15980 0.15997 0.16001 Eigenvalues --- 0.16003 0.16004 0.16006 0.16095 0.16366 Eigenvalues --- 0.16528 0.17674 0.20327 0.22031 0.22123 Eigenvalues --- 0.22537 0.22941 0.23276 0.23605 0.23781 Eigenvalues --- 0.23894 0.24061 0.24570 0.24887 0.24964 Eigenvalues --- 0.25012 0.25053 0.25258 0.25780 0.26017 Eigenvalues --- 0.26435 0.27309 0.31138 0.33040 0.33927 Eigenvalues --- 0.34448 0.34586 0.35011 0.35100 0.35282 Eigenvalues --- 0.35374 0.35394 0.35511 0.35581 0.35741 Eigenvalues --- 0.35904 0.36044 0.36343 0.37095 0.38795 Eigenvalues --- 0.39516 0.40003 0.40920 0.41216 0.41896 Eigenvalues --- 0.42733 0.44020 0.44496 0.44808 0.45314 Eigenvalues --- 0.45896 0.46073 0.46156 0.46883 0.48330 Eigenvalues --- 0.48603 0.49827 0.50622 0.50715 0.52355 Eigenvalues --- 0.52482 0.53214 0.54555 0.54914 0.58786 Eigenvalues --- 0.63259 0.64622 1.26103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-8.30750451D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.24443 -0.24443 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00029364 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38394 0.00001 -0.00001 0.00002 0.00001 3.38395 R2 3.21228 0.00000 0.00000 0.00001 0.00001 3.21229 R3 2.55987 -0.00001 0.00000 -0.00001 -0.00001 2.55986 R4 2.60734 0.00001 -0.00001 0.00001 -0.00000 2.60734 R5 1.83128 -0.00001 0.00000 -0.00001 -0.00001 1.83128 R6 2.68348 0.00001 -0.00001 0.00001 -0.00000 2.68347 R7 2.57959 0.00000 -0.00000 0.00000 -0.00000 2.57959 R8 2.50117 -0.00001 0.00000 -0.00001 -0.00000 2.50116 R9 2.57717 0.00000 -0.00000 0.00000 0.00000 2.57717 R10 2.50188 -0.00000 0.00000 -0.00000 -0.00000 2.50188 R11 2.55637 0.00000 -0.00000 0.00001 0.00000 2.55637 R12 2.73853 -0.00001 0.00000 -0.00001 -0.00001 2.73852 R13 2.54141 -0.00000 -0.00000 -0.00001 -0.00001 2.54140 R14 2.54327 -0.00000 0.00000 -0.00000 0.00000 2.54327 R15 2.19910 0.00001 -0.00000 0.00000 0.00000 2.19910 R16 2.04348 -0.00000 0.00000 -0.00000 -0.00000 2.04348 R17 2.04039 -0.00000 0.00000 -0.00000 -0.00000 2.04039 R18 2.94569 -0.00000 -0.00000 -0.00001 -0.00001 2.94568 R19 2.05463 -0.00000 -0.00000 -0.00000 -0.00000 2.05463 R20 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R21 2.97431 -0.00000 0.00002 0.00000 0.00002 2.97433 R22 2.80506 0.00001 -0.00001 0.00001 0.00001 2.80507 R23 2.64848 -0.00001 0.00000 -0.00001 -0.00000 2.64848 R24 2.64305 0.00000 -0.00000 0.00000 -0.00000 2.64305 R25 2.62731 -0.00000 -0.00000 0.00000 -0.00000 2.62731 R26 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 R27 2.64497 0.00001 -0.00000 0.00001 0.00001 2.64498 R28 2.61368 -0.00000 -0.00000 -0.00001 -0.00001 2.61367 R29 2.05757 -0.00000 0.00000 -0.00000 -0.00000 2.05757 R30 2.58663 -0.00001 0.00001 -0.00001 -0.00001 2.58663 R31 2.61675 -0.00000 0.00001 -0.00000 0.00000 2.61675 R32 2.04842 -0.00000 0.00000 -0.00000 -0.00000 2.04842 R33 2.65316 -0.00001 -0.00000 -0.00001 -0.00001 2.65315 R34 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R35 2.78927 0.00001 0.00000 0.00001 0.00001 2.78927 R36 2.65563 0.00000 0.00000 -0.00000 0.00000 2.65563 R37 2.65672 0.00000 -0.00000 0.00000 0.00000 2.65672 R38 2.62435 -0.00000 -0.00000 -0.00000 -0.00000 2.62434 R39 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R40 2.65520 0.00000 -0.00000 0.00000 0.00000 2.65521 R41 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R42 2.65622 0.00000 -0.00000 0.00000 0.00000 2.65622 R43 2.70786 -0.00001 0.00000 -0.00001 -0.00001 2.70785 R44 2.62309 -0.00001 0.00000 -0.00000 -0.00000 2.62309 R45 2.04889 -0.00000 0.00000 -0.00000 -0.00000 2.04889 R46 2.04707 -0.00000 -0.00000 -0.00000 -0.00000 2.04707 A1 1.55036 -0.00000 0.00000 -0.00001 -0.00000 1.55036 A2 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78897 0.00001 -0.00000 0.00001 0.00001 1.78898 A4 1.78496 0.00000 -0.00000 0.00001 0.00001 1.78497 A5 1.91127 -0.00000 0.00000 -0.00000 -0.00000 1.91127 A6 2.11161 -0.00000 0.00001 -0.00001 -0.00000 2.11161 A7 2.25999 0.00001 -0.00001 0.00001 0.00000 2.25999 A8 1.96474 0.00000 0.00000 -0.00000 -0.00000 1.96474 A9 2.01169 -0.00001 0.00000 -0.00001 -0.00001 2.01168 A10 2.15008 0.00000 -0.00000 0.00001 0.00001 2.15009 A11 2.12139 0.00000 0.00000 -0.00000 0.00000 2.12139 A12 1.92786 -0.00000 -0.00000 -0.00000 -0.00000 1.92786 A13 2.21387 0.00000 -0.00001 0.00001 0.00000 2.21387 A14 2.14145 -0.00000 0.00001 -0.00000 0.00000 2.14146 A15 1.96930 -0.00000 0.00000 -0.00001 -0.00001 1.96929 A16 1.87578 0.00000 0.00000 0.00001 0.00001 1.87579 A17 1.90527 0.00000 -0.00001 0.00001 0.00000 1.90527 A18 1.91696 0.00000 0.00000 -0.00000 0.00000 1.91696 A19 1.88245 -0.00000 0.00000 -0.00001 -0.00001 1.88244 A20 1.91388 -0.00000 0.00000 0.00000 0.00000 1.91388 A21 1.83156 -0.00000 0.00001 -0.00002 -0.00001 1.83155 A22 1.95007 -0.00000 0.00000 -0.00001 -0.00001 1.95007 A23 1.95484 0.00000 0.00001 0.00001 0.00002 1.95485 A24 1.93446 0.00000 0.00000 0.00000 0.00000 1.93446 A25 1.93182 0.00000 0.00001 0.00002 0.00003 1.93185 A26 1.86268 -0.00000 -0.00003 0.00001 -0.00002 1.86265 A27 2.09774 -0.00000 -0.00001 -0.00000 -0.00001 2.09774 A28 2.12397 0.00000 0.00000 -0.00001 -0.00000 2.12397 A29 2.06028 0.00000 0.00000 0.00001 0.00001 2.06029 A30 2.07805 -0.00000 -0.00000 0.00000 0.00000 2.07805 A31 2.13365 -0.00001 0.00001 -0.00002 -0.00001 2.13364 A32 2.07005 0.00001 -0.00001 0.00002 0.00001 2.07006 A33 2.06430 0.00000 -0.00000 0.00000 0.00000 2.06430 A34 2.08811 0.00000 -0.00000 0.00000 0.00000 2.08812 A35 2.12946 -0.00000 0.00000 -0.00001 -0.00001 2.12946 A36 2.06121 -0.00000 0.00000 -0.00001 -0.00001 2.06120 A37 2.07156 0.00000 0.00000 0.00000 0.00000 2.07157 A38 2.14888 0.00000 -0.00000 0.00001 0.00000 2.14889 A39 2.10036 0.00000 0.00000 0.00002 0.00002 2.10039 A40 2.05442 -0.00000 0.00001 0.00000 0.00001 2.05443 A41 2.09442 0.00000 -0.00000 0.00001 0.00001 2.09443 A42 2.13354 0.00000 -0.00001 -0.00001 -0.00002 2.13353 A43 2.23853 0.00000 0.00000 0.00000 0.00000 2.23853 A44 2.03638 -0.00000 0.00000 -0.00001 -0.00000 2.03638 A45 2.00827 0.00000 -0.00001 0.00001 0.00000 2.00827 A46 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A47 2.19303 0.00000 0.00000 0.00000 0.00000 2.19303 A48 2.12851 -0.00000 -0.00000 -0.00000 -0.00001 2.12851 A49 1.95122 -0.00000 -0.00000 0.00000 -0.00000 1.95122 A50 2.09904 0.00000 -0.00001 0.00000 -0.00001 2.09903 A51 2.23290 -0.00000 0.00001 0.00000 0.00001 2.23291 A52 1.99774 0.00000 -0.00000 0.00001 0.00001 1.99774 A53 2.09651 0.00000 -0.00001 -0.00000 -0.00001 2.09650 A54 2.18890 -0.00000 0.00001 -0.00001 0.00000 2.18890 A55 2.12296 0.00000 0.00000 0.00000 0.00001 2.12297 A56 2.08394 -0.00000 -0.00000 -0.00000 -0.00000 2.08393 A57 2.07629 -0.00000 -0.00000 -0.00000 -0.00000 2.07629 A58 2.10742 0.00000 0.00000 0.00000 0.00000 2.10742 A59 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A60 2.06901 -0.00000 -0.00000 -0.00000 -0.00001 2.06900 A61 2.09131 -0.00000 0.00000 0.00000 0.00000 2.09131 A62 2.09897 0.00000 -0.00000 -0.00000 -0.00000 2.09897 A63 2.09291 0.00000 -0.00000 0.00000 -0.00000 2.09291 A64 2.09254 0.00000 -0.00000 -0.00000 -0.00000 2.09254 A65 2.09428 -0.00000 0.00000 -0.00000 -0.00000 2.09428 A66 2.09636 0.00000 0.00000 0.00000 0.00000 2.09637 A67 2.09134 -0.00000 0.00000 -0.00000 0.00000 2.09134 A68 2.09236 0.00000 -0.00000 0.00000 0.00000 2.09236 A69 2.09948 -0.00000 -0.00000 -0.00000 -0.00000 2.09948 A70 2.10747 0.00000 0.00000 0.00000 0.00000 2.10747 A71 2.07877 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09695 -0.00000 -0.00000 0.00000 0.00000 2.09695 A73 3.14110 -0.00000 0.00000 -0.00001 -0.00001 3.14109 A74 3.14135 0.00001 -0.00001 0.00008 0.00007 3.14143 D1 -0.00608 0.00000 -0.00003 0.00014 0.00011 -0.00597 D2 3.08839 0.00000 -0.00001 0.00008 0.00006 3.08845 D3 0.00036 -0.00000 0.00004 -0.00014 -0.00010 0.00026 D4 3.13540 -0.00000 0.00005 -0.00004 0.00001 3.13541 D5 -2.91104 -0.00000 0.00006 -0.00007 -0.00001 -2.91105 D6 -0.81356 -0.00000 0.00007 -0.00009 -0.00002 -0.81357 D7 1.27527 -0.00000 0.00004 -0.00008 -0.00004 1.27523 D8 0.00259 -0.00001 0.00004 -0.00020 -0.00015 0.00243 D9 3.13688 0.00000 -0.00001 0.00003 0.00002 3.13690 D10 -0.00435 0.00000 -0.00001 0.00007 0.00006 -0.00429 D11 3.13633 0.00000 -0.00001 0.00007 0.00005 3.13639 D12 -0.00294 -0.00001 0.00004 -0.00017 -0.00013 -0.00307 D13 -3.12020 -0.00001 0.00005 -0.00014 -0.00009 -3.12029 D14 0.00020 0.00001 -0.00005 0.00023 0.00017 0.00037 D15 -3.13423 0.00000 -0.00000 0.00001 0.00001 -3.13422 D16 0.00484 0.00000 -0.00002 0.00006 0.00004 0.00488 D17 -3.13589 0.00000 -0.00002 0.00006 0.00005 -3.13584 D18 3.11940 0.00000 -0.00002 0.00002 0.00000 3.11940 D19 -0.02132 0.00000 -0.00002 0.00003 0.00001 -0.02132 D20 1.79353 0.00000 -0.00005 0.00001 -0.00004 1.79349 D21 -0.32234 0.00000 -0.00006 0.00001 -0.00004 -0.32239 D22 -2.39694 -0.00000 -0.00005 0.00000 -0.00005 -2.39700 D23 -1.31834 0.00000 -0.00005 0.00005 0.00000 -1.31834 D24 2.84897 0.00000 -0.00005 0.00006 0.00000 2.84897 D25 0.77437 -0.00000 -0.00005 0.00004 -0.00001 0.77436 D26 0.01035 -0.00000 0.00001 -0.00010 -0.00009 0.01026 D27 -3.08611 -0.00000 -0.00000 -0.00004 -0.00004 -3.08615 D28 -0.01030 -0.00000 0.00002 -0.00001 0.00001 -0.01029 D29 3.14013 0.00000 -0.00000 0.00002 0.00002 3.14015 D30 1.12700 -0.00000 0.00002 -0.00007 -0.00005 1.12695 D31 -0.98081 0.00000 0.00001 -0.00005 -0.00003 -0.98085 D32 -3.04408 0.00000 0.00004 -0.00006 -0.00002 -3.04410 D33 -3.06385 -0.00000 0.00003 -0.00007 -0.00004 -3.06390 D34 1.11151 0.00000 0.00002 -0.00004 -0.00003 1.11149 D35 -0.95175 0.00000 0.00005 -0.00006 -0.00002 -0.95177 D36 -0.97879 -0.00000 0.00003 -0.00007 -0.00004 -0.97883 D37 -3.08661 0.00000 0.00002 -0.00005 -0.00003 -3.08663 D38 1.13331 -0.00000 0.00005 -0.00007 -0.00002 1.13330 D39 -0.04259 0.00000 0.00001 -0.00005 -0.00003 -0.04262 D40 -3.13075 0.00000 0.00000 -0.00000 0.00000 -3.13074 D41 1.99348 -0.00000 0.00002 -0.00008 -0.00005 1.99342 D42 -1.09468 -0.00000 0.00002 -0.00003 -0.00002 -1.09470 D43 -2.18490 0.00000 0.00002 -0.00006 -0.00003 -2.18493 D44 1.01013 -0.00000 0.00001 -0.00001 0.00000 1.01014 D45 0.12219 0.00000 -0.00011 0.00012 0.00000 0.12220 D46 -3.01588 0.00000 -0.00007 0.00008 0.00001 -3.01587 D47 -1.91517 0.00000 -0.00014 0.00013 -0.00001 -1.91517 D48 1.22995 0.00000 -0.00010 0.00009 -0.00000 1.22995 D49 2.26152 0.00000 -0.00013 0.00012 -0.00001 2.26151 D50 -0.87655 -0.00000 -0.00009 0.00008 -0.00001 -0.87656 D51 -3.11004 0.00000 -0.00001 0.00003 0.00003 -3.11001 D52 -0.02669 0.00000 -0.00003 0.00004 0.00001 -0.02668 D53 -0.01996 0.00000 0.00000 -0.00001 -0.00001 -0.01997 D54 3.06339 0.00000 -0.00002 -0.00001 -0.00003 3.06336 D55 0.05418 -0.00000 0.00002 -0.00001 0.00001 0.05419 D56 -3.13041 -0.00000 0.00002 -0.00007 -0.00005 -3.13046 D57 -3.03507 -0.00000 0.00001 0.00003 0.00004 -3.03503 D58 0.06352 -0.00000 0.00001 -0.00003 -0.00002 0.06350 D59 -3.13820 -0.00000 -0.00000 -0.00001 -0.00001 -3.13821 D60 -0.05186 0.00000 -0.00001 0.00002 0.00001 -0.05185 D61 0.05949 -0.00000 0.00002 -0.00001 0.00001 0.05950 D62 -3.13735 0.00000 0.00001 0.00002 0.00003 -3.13732 D63 -3.11669 -0.00000 0.00000 0.00003 0.00003 -3.11666 D64 0.08243 -0.00000 0.00002 -0.00001 0.00001 0.08244 D65 0.08089 -0.00000 0.00001 -0.00000 0.00001 0.08090 D66 -3.00318 -0.00000 0.00002 -0.00004 -0.00001 -3.00319 D67 -0.03722 -0.00000 0.00000 -0.00003 -0.00003 -0.03725 D68 3.04412 0.00000 -0.00001 0.00000 -0.00001 3.04411 D69 3.06305 0.00000 -0.00001 -0.00001 -0.00002 3.06303 D70 -0.03458 0.00000 -0.00001 0.00005 0.00004 -0.03454 D71 0.06703 0.00000 0.00005 0.00004 0.00009 0.06712 D72 -3.12594 -0.00000 0.00007 -0.00003 0.00004 -3.12591 D73 -3.07803 0.00000 0.00001 0.00007 0.00009 -3.07795 D74 0.01218 0.00000 0.00003 0.00000 0.00003 0.01221 D75 0.00550 0.00000 -0.00004 0.00012 0.00008 0.00557 D76 3.13771 0.00000 -0.00002 0.00008 0.00007 3.13777 D77 -3.12892 0.00000 -0.00005 0.00001 -0.00005 -3.12896 D78 0.00330 -0.00000 -0.00003 -0.00003 -0.00006 0.00324 D79 -3.08862 -0.00000 -0.00034 -0.00015 -0.00049 -3.08911 D80 0.05299 -0.00000 -0.00033 -0.00014 -0.00047 0.05252 D81 0.06285 -0.00000 -0.00037 -0.00011 -0.00048 0.06237 D82 -3.07873 -0.00000 -0.00036 -0.00010 -0.00046 -3.07919 D83 -3.13932 -0.00000 -0.00000 -0.00000 -0.00000 -3.13932 D84 0.00691 -0.00000 -0.00003 -0.00001 -0.00004 0.00687 D85 0.00226 -0.00000 -0.00001 -0.00001 -0.00002 0.00224 D86 -3.13470 -0.00000 -0.00004 -0.00002 -0.00006 -3.13476 D87 3.13952 0.00000 0.00000 0.00000 0.00000 3.13952 D88 -0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00103 D89 -0.00205 0.00000 0.00001 0.00001 0.00002 -0.00204 D90 3.14058 0.00000 0.00001 0.00000 0.00001 3.14059 D91 -0.00082 0.00000 0.00000 0.00000 0.00001 -0.00081 D92 -3.14081 -0.00000 -0.00000 -0.00000 -0.00001 -3.14082 D93 3.13624 0.00000 0.00003 0.00001 0.00004 3.13628 D94 -0.00375 0.00000 0.00002 0.00001 0.00003 -0.00372 D95 -0.00085 -0.00000 0.00000 0.00000 0.00000 -0.00084 D96 3.14135 -0.00000 -0.00000 -0.00000 -0.00001 3.14135 D97 3.13915 0.00000 0.00001 0.00001 0.00002 3.13917 D98 -0.00184 -0.00000 0.00001 0.00000 0.00001 -0.00183 D99 0.00105 0.00000 -0.00000 -0.00000 -0.00001 0.00104 D100 -3.14108 0.00000 -0.00000 0.00000 -0.00000 -3.14109 D101 -3.14115 0.00000 -0.00000 0.00000 0.00000 -3.14115 D102 -0.00010 0.00000 0.00000 0.00001 0.00001 -0.00009 D103 0.00042 -0.00000 -0.00000 -0.00000 -0.00001 0.00041 D104 3.14096 -0.00000 -0.00000 0.00000 -0.00000 3.14096 D105 -3.14063 -0.00000 -0.00001 -0.00000 -0.00001 -3.14064 D106 -0.00009 -0.00000 -0.00000 -0.00000 -0.00001 -0.00010 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001862 0.000006 NO RMS Displacement 0.000294 0.000004 NO Predicted change in Energy=-7.319791D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176515 5.328301 7.729984 2 9 0 -0.352079 7.443095 1.384384 3 9 0 2.913270 10.178710 4.807825 4 8 0 2.683912 5.922046 5.015399 5 1 0 1.734423 5.731698 4.978861 6 7 0 5.245818 6.055796 1.648170 7 7 0 4.962453 8.134407 2.518652 8 7 0 4.761013 7.181535 3.473303 9 7 0 1.862138 7.714382 8.756446 10 7 0 -0.063592 9.165111 15.992785 11 6 0 5.248806 7.406467 1.450517 12 6 0 4.931769 5.954509 2.929936 13 6 0 4.390098 7.547034 4.825674 14 6 0 2.875138 7.325383 5.118215 15 6 0 1.984659 8.112029 4.085959 16 6 0 1.175568 7.415176 3.178210 17 6 0 0.427444 8.132536 2.251568 18 6 0 0.409761 9.532001 2.236126 19 6 0 1.240456 10.203700 3.114603 20 6 0 2.019270 9.507543 3.999128 21 6 0 2.520812 7.837744 6.465553 22 6 0 2.179941 7.113973 7.595786 23 6 0 1.750858 5.487063 9.368025 24 6 0 1.629155 6.833472 9.746902 25 6 0 1.267854 7.313328 11.095172 26 6 0 1.078721 6.425072 12.167600 27 6 0 0.736353 6.896644 13.428160 28 6 0 0.577172 8.276742 13.638468 29 6 0 0.765941 9.174079 12.573155 30 6 0 1.107778 8.692327 11.317039 31 6 0 0.223660 8.767286 14.937581 32 1 0 5.473715 7.864748 0.497241 33 1 0 4.817297 5.043772 3.498499 34 1 0 1.152114 6.333644 3.137523 35 1 0 -0.292348 10.038660 1.575928 36 1 0 2.522688 8.914220 6.592828 37 1 0 1.602324 4.608720 9.979769 38 1 0 1.201115 5.356724 12.029777 39 1 0 0.593056 6.204439 14.250073 40 1 0 0.643526 10.239034 12.735743 41 1 0 1.253938 9.379169 10.492212 42 1 0 4.642394 8.595891 4.961257 43 1 0 4.960097 6.937792 5.530961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.150718 0.000000 3 F 5.710366 5.464983 0.000000 4 O 2.824705 4.971428 4.267889 0.000000 5 H 2.815466 4.494734 4.603786 0.969070 0.000000 6 N 6.851155 5.773269 5.694086 4.233140 4.850611 7 N 6.541687 5.478022 3.690344 4.039806 4.716547 8 N 5.313515 5.529530 3.765389 2.877276 3.678176 9 N 2.616455 7.702185 4.771729 4.228855 4.268196 10 N 9.381528 14.712373 11.618623 11.771544 11.675945 11 C 7.293109 5.601395 4.940807 4.635791 5.254041 12 C 5.569922 5.702952 5.044272 3.066443 3.804045 13 C 4.272908 5.860164 3.017790 2.363822 3.220485 14 C 3.361212 4.936626 2.870412 1.420033 1.964811 15 C 4.589648 3.634051 2.377936 2.479684 2.554578 16 C 5.106426 2.356331 3.648612 2.807097 2.527600 17 C 6.398127 1.354619 4.111035 4.197222 3.861392 18 C 7.139677 2.381049 3.646838 5.091943 4.870280 19 C 6.778455 3.626398 2.380322 4.901953 4.870140 20 C 5.604469 4.089270 1.379743 3.785544 3.911269 21 C 2.831012 5.850430 2.895204 2.408204 2.695197 22 C 1.790711 6.715724 4.207506 2.886706 2.992902 23 C 1.699873 8.484511 6.645161 4.472712 4.396006 24 C 2.575481 8.615604 6.101971 4.932579 4.894814 25 C 4.011296 9.845833 7.102713 6.395665 6.334707 26 C 4.701117 10.925260 8.462958 7.347358 7.251806 27 C 6.083007 12.105199 9.477399 8.690074 8.587427 28 C 6.794217 12.317509 9.330331 9.183696 9.099740 29 C 6.343188 11.376944 8.119153 8.448314 8.394119 30 C 5.032478 10.116788 6.916574 7.061822 7.023568 31 C 8.221296 13.629897 10.575351 10.611217 10.520138 32 H 8.343720 5.908019 5.521905 5.654276 6.214268 33 H 4.996014 6.078543 5.630919 2.761102 3.488385 34 H 4.811529 2.562611 4.547099 2.458095 2.022857 35 H 8.133583 2.603309 4.554203 6.134704 5.851298 36 H 3.777800 6.128326 2.222098 3.386352 3.654408 37 H 2.430848 9.259266 7.713129 5.247821 5.127144 38 H 4.409131 10.958546 8.850966 7.191647 7.080991 39 H 6.766574 12.959688 10.504012 9.472626 9.353159 40 H 7.177951 11.732938 8.246651 9.077625 9.037442 41 H 4.989047 9.448820 5.975358 6.632647 6.628119 42 H 4.942020 6.250418 2.349197 3.314820 4.081692 43 H 3.895445 6.757858 3.900766 2.545303 3.487757 6 7 8 9 10 6 N 0.000000 7 N 2.271268 0.000000 8 N 2.198507 1.363782 0.000000 9 N 8.045357 6.978427 6.049710 0.000000 10 N 15.608511 14.417896 13.562772 7.627427 0.000000 11 C 1.365060 1.323935 2.092892 8.058593 15.581782 12 C 1.323559 2.218569 1.352774 6.816745 14.349203 13 C 3.612835 2.448458 1.449163 4.676490 12.130865 14 C 4.390124 3.430617 2.506582 3.796605 11.413895 15 C 4.561366 3.365146 2.991539 4.688985 12.127523 16 C 4.555861 3.910602 3.605146 5.628287 12.992733 17 C 5.281445 4.542867 4.601832 6.674327 13.788705 18 C 5.984742 4.770754 5.097910 6.922984 13.769688 19 C 5.949660 4.300046 4.653651 6.197869 12.985637 20 C 5.277516 3.569264 3.633725 5.086471 12.177987 21 C 5.814479 4.650553 3.795084 2.386894 9.960381 22 C 6.774471 5.878856 4.864294 1.344850 8.930297 23 C 8.493194 8.014779 6.832277 2.312436 7.791515 24 C 8.903622 8.065414 7.020521 1.345840 6.878443 25 C 10.327218 9.374483 8.385250 2.446152 5.402634 26 C 11.320754 10.540750 9.472186 3.729884 4.841976 27 C 12.641616 11.764750 10.741426 4.874526 3.516128 28 C 13.057415 11.954131 11.046926 5.079520 2.596649 29 C 12.212627 10.944618 10.135982 4.230795 3.518817 30 C 10.842587 9.621923 8.783667 2.842898 4.843370 31 C 14.463149 13.307385 12.431083 6.480713 1.163715 32 H 2.156127 2.102429 3.135549 9.015573 16.506501 33 H 2.152101 3.245488 2.138653 6.596297 14.032665 34 H 4.365063 4.259628 3.722340 5.829482 13.219414 35 H 6.822002 5.668143 6.107344 7.848817 14.445109 36 H 6.327374 4.812429 4.212330 2.560700 9.752486 37 H 9.207855 8.910061 7.676639 3.348008 7.726082 38 H 11.163605 10.598334 9.445425 4.087811 5.639923 39 H 13.434219 12.666596 11.595919 5.836989 3.497686 40 H 12.712782 11.290329 10.587482 4.867616 3.501664 41 H 10.256558 8.881451 8.148267 2.480788 5.660212 42 H 4.218144 2.506337 2.056326 4.786476 12.006870 43 H 3.991944 3.241281 2.081587 4.539184 11.817282 11 12 13 14 15 11 C 0.000000 12 C 2.096991 0.000000 13 C 3.485515 2.534436 0.000000 14 C 4.369540 3.301151 1.558786 0.000000 15 C 4.254177 3.831023 2.579250 1.573949 0.000000 16 C 4.424507 4.037849 3.614516 2.580740 1.401514 17 C 4.941091 5.049052 4.761456 3.854915 2.406311 18 C 5.343354 5.807613 5.146740 4.387902 2.813984 19 C 5.163387 5.631653 4.461601 3.869283 2.423315 20 C 4.619507 4.716977 3.185530 2.597438 1.398641 21 C 5.725253 4.675454 2.503586 1.484378 2.454620 22 C 6.875158 5.539591 3.570134 2.581927 3.654194 23 C 8.866040 7.196228 5.642873 4.764904 5.902993 24 C 9.069740 7.625671 5.687747 4.818630 5.814410 25 C 10.434367 9.052168 7.007827 6.189307 7.090896 26 C 11.541603 10.020073 8.131906 7.330177 8.305388 27 C 12.809609 11.344684 9.368865 8.591473 9.503270 28 C 13.081577 11.791011 9.629964 8.875834 9.657048 29 C 12.121616 10.986875 8.706621 7.965080 8.639775 30 C 10.777281 9.615719 7.363636 6.589196 7.307132 31 C 14.456998 13.200816 11.004494 10.272748 11.013091 32 H 1.081361 3.140178 4.473309 5.328876 5.011342 33 H 3.156384 1.079728 2.865347 3.406056 4.217007 34 H 4.558489 3.804290 3.847949 2.806332 2.180669 35 H 6.135842 6.767941 6.220479 5.471987 3.898324 36 H 6.012353 5.289644 2.911915 2.196157 2.686517 37 H 9.688774 7.911795 6.555156 5.712706 6.867048 38 H 11.511124 9.853032 8.177174 7.378866 8.444518 39 H 13.672948 12.125692 10.248873 9.479200 10.434782 40 H 12.513527 11.528228 9.157121 8.455541 9.007860 41 H 10.079820 9.079800 6.730667 5.977137 6.571124 42 H 3.756029 3.344682 1.087261 2.182206 2.839687 43 H 4.117406 2.780824 1.092476 2.160473 3.509999 16 17 18 19 20 16 C 0.000000 17 C 1.390310 0.000000 18 C 2.440273 1.399662 0.000000 19 C 2.790004 2.386533 1.383096 0.000000 20 C 2.400779 2.734689 2.387319 1.368784 0.000000 21 C 3.576991 4.714527 5.021463 4.297199 3.020434 22 C 4.540315 5.715714 6.140549 5.523589 4.323301 23 C 6.508639 7.706745 8.308071 7.849360 6.712775 24 C 6.609980 7.701410 8.073459 7.449625 6.351358 25 C 7.918155 8.921140 9.172869 8.487902 7.465457 26 C 9.044270 10.083020 10.427593 9.811266 8.781241 27 C 10.272451 11.248959 11.502756 10.842518 9.867589 28 C 10.512724 11.388797 11.472449 10.719367 9.824020 29 C 9.566949 10.379526 10.349354 9.526252 8.671560 30 C 8.238704 9.108183 9.146325 8.341571 7.419381 31 C 11.875063 12.703518 12.725815 11.953240 11.109542 32 H 5.085644 5.349226 5.607770 5.499251 5.186057 33 H 4.357560 5.510546 6.415930 6.290153 5.291960 34 H 1.082551 2.132153 3.404863 3.871132 3.401170 35 H 3.406576 2.146602 1.088817 2.178130 3.390806 36 H 3.965032 4.883402 4.881287 3.924911 2.707903 37 H 7.370177 8.574539 9.253372 8.863703 7.742116 38 H 9.087800 10.193973 10.675897 10.147662 9.076893 39 H 11.153087 12.153564 12.467605 11.849553 10.863998 40 H 9.980164 10.695885 10.525991 9.639704 8.874468 41 H 7.573509 8.375286 8.300539 7.423554 6.539293 42 H 4.073356 5.032188 5.120334 4.191463 2.938977 43 H 4.481740 5.720733 6.188006 5.508237 4.195068 21 22 23 24 25 21 C 0.000000 22 C 1.384725 0.000000 23 C 3.813512 2.443722 0.000000 24 C 3.545542 2.238157 1.403986 0.000000 25 C 4.824759 3.621789 2.559605 1.476020 0.000000 26 C 6.048852 4.752763 3.028077 2.515859 1.405302 27 C 7.248991 6.012302 4.415975 3.788502 2.428776 28 C 7.444539 6.358845 5.234169 4.281820 2.805986 29 C 6.493702 5.569348 4.983674 3.769786 2.428732 30 C 5.124831 4.181921 3.806038 2.488475 1.405875 31 C 8.827016 7.775760 6.641698 5.714735 4.238919 32 H 6.658912 7.861421 9.909786 10.069776 11.415318 33 H 4.677984 5.294255 6.637084 7.239462 8.686707 34 H 3.900184 4.641276 6.316197 6.645396 8.018564 35 H 6.055274 7.134753 9.252487 8.985000 10.023856 36 H 1.083976 2.089088 4.476924 3.882795 4.940503 37 H 4.860034 3.506181 1.080638 2.237067 2.944639 38 H 6.233591 4.868912 2.721053 2.752366 2.169387 39 H 8.184295 6.901087 5.068484 4.663447 3.411508 40 H 6.971778 6.208522 5.928654 4.637077 3.411892 41 H 4.493879 3.791818 4.081570 2.678964 2.152081 42 H 2.709023 3.898782 6.119265 5.923524 7.117402 43 H 2.762876 3.467536 5.208348 5.374031 6.688358 26 27 28 29 30 26 C 0.000000 27 C 1.388743 0.000000 28 C 2.417371 1.405076 0.000000 29 C 2.796309 2.432821 1.405610 0.000000 30 C 2.421723 2.796295 2.417289 1.388079 0.000000 31 C 3.726914 2.457744 1.432934 2.459687 3.727681 32 H 12.553323 13.805379 14.029886 13.027094 11.696765 33 H 9.541397 10.894283 11.456427 10.762077 9.391595 34 H 9.030838 10.314409 10.694673 9.861458 8.512922 35 H 11.274812 12.304711 12.221509 11.081809 9.932886 36 H 6.273674 7.347338 7.337060 6.238429 4.936535 37 H 2.891349 4.227991 5.281231 5.316737 4.325357 38 H 1.084132 2.131392 3.391710 3.880314 3.412177 39 H 2.149708 1.084077 2.160729 3.414777 3.880363 40 H 3.880527 3.414620 2.160997 1.084228 2.149547 41 H 3.400635 3.879512 3.401806 2.147213 1.083261 42 H 8.327281 9.478030 9.587590 8.561670 7.273155 43 H 7.705384 8.955861 9.313135 8.496141 7.169201 31 32 33 34 35 31 C 0.000000 32 H 15.391591 0.000000 33 H 12.877059 4.170892 0.000000 34 H 12.084122 5.290709 3.902261 0.000000 35 H 13.431918 6.255953 7.399573 4.272260 0.000000 36 H 8.656906 6.853184 5.460812 4.525149 5.861577 37 H 6.616214 10.747451 7.247908 7.070670 10.183250 38 H 4.587230 12.551680 9.271322 8.945890 11.551360 39 H 2.679049 14.687336 11.609811 11.127354 13.270989 40 H 2.681496 13.369700 11.390250 10.374804 11.200780 41 H 4.604039 10.954425 8.966896 7.960970 9.073371 42 H 10.912453 4.599250 3.845491 4.541566 6.155788 43 H 10.689498 5.144064 2.781836 4.538092 7.269516 36 37 38 39 40 36 H 0.000000 37 H 5.554797 0.000000 38 H 6.630441 2.218786 0.000000 39 H 8.348641 4.669094 2.453176 0.000000 40 H 6.559100 6.341539 4.964499 4.309722 0.000000 41 H 4.126876 4.810526 4.306619 4.963587 2.478992 42 H 2.693791 7.094013 8.502858 10.411450 8.895701 43 H 3.312822 6.040787 7.672309 9.779149 9.024404 41 42 43 41 H 0.000000 42 H 6.533501 0.000000 43 H 6.656572 1.781794 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): 0.3098952 0.0577954 0.0546324 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 2787.4159507376 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-56841.chk" B after Tr= 0.000486 -0.000257 0.000145 Rot= 1.000000 0.000004 -0.000002 -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= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3017 858. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 583. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3017 858. Error on total polarization charges = 0.00847 SCF Done: E(RB3LYP) = -1754.74508031 A.U. after 7 cycles NFock= 7 Conv=0.39D-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 -0.000001518 -0.000007866 -0.000002783 2 9 0.000001020 0.000002156 0.000003518 3 9 0.000007334 0.000007303 0.000010982 4 8 -0.000011932 -0.000007425 -0.000006673 5 1 0.000008430 0.000000686 0.000003797 6 7 0.000001618 0.000000667 0.000008679 7 7 0.000003023 -0.000002788 -0.000000874 8 7 -0.000006540 0.000000770 0.000011540 9 7 -0.000001729 -0.000003506 -0.000000492 10 7 0.000000682 0.000000898 0.000004704 11 6 -0.000002598 0.000002246 -0.000007235 12 6 -0.000000655 -0.000005096 -0.000012945 13 6 0.000008867 -0.000002523 -0.000003645 14 6 0.000002711 0.000012076 -0.000005933 15 6 0.000000809 -0.000008521 -0.000002559 16 6 -0.000000855 0.000002591 -0.000001194 17 6 -0.000002028 -0.000008909 -0.000003928 18 6 -0.000002149 0.000011871 0.000001186 19 6 0.000008220 -0.000006321 0.000008170 20 6 -0.000016961 0.000000560 -0.000018267 21 6 -0.000006161 0.000002736 0.000012425 22 6 0.000004392 0.000009794 -0.000003031 23 6 0.000001648 0.000001963 0.000006579 24 6 0.000001257 -0.000001892 -0.000008867 25 6 -0.000000220 -0.000004442 0.000004498 26 6 -0.000000201 -0.000002353 0.000000198 27 6 0.000001014 -0.000005733 0.000001950 28 6 -0.000000405 0.000002973 0.000005861 29 6 0.000001597 0.000002348 -0.000004110 30 6 0.000000850 0.000005581 0.000003912 31 6 0.000002732 -0.000004300 -0.000009369 32 1 -0.000001247 0.000000636 0.000001146 33 1 -0.000000944 0.000002868 -0.000000228 34 1 0.000001817 0.000001581 0.000006257 35 1 0.000001083 -0.000000844 0.000000952 36 1 -0.000001133 -0.000002035 -0.000002853 37 1 0.000000828 0.000001890 -0.000001150 38 1 -0.000000733 0.000002566 0.000001249 39 1 0.000001047 0.000000528 -0.000001726 40 1 0.000001406 -0.000001674 -0.000000273 41 1 0.000000289 -0.000001309 0.000001412 42 1 -0.000001768 -0.000002624 -0.000000104 43 1 -0.000002893 0.000002872 -0.000000775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018267 RMS 0.000005232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014631 RMS 0.000002539 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= -8.76D-09 DEPred=-7.32D-09 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.06D-03 DXMaxT set to 1.19D-01 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00101 0.00238 0.00639 0.00914 0.01085 Eigenvalues --- 0.01271 0.01466 0.01507 0.01620 0.01732 Eigenvalues --- 0.01753 0.01767 0.01947 0.02014 0.02018 Eigenvalues --- 0.02040 0.02083 0.02088 0.02126 0.02129 Eigenvalues --- 0.02134 0.02153 0.02159 0.02165 0.02200 Eigenvalues --- 0.02242 0.02268 0.02308 0.02369 0.02439 Eigenvalues --- 0.02447 0.02498 0.03519 0.04320 0.04745 Eigenvalues --- 0.05483 0.06372 0.06809 0.07110 0.07700 Eigenvalues --- 0.07951 0.08139 0.09480 0.12656 0.13443 Eigenvalues --- 0.15777 0.15837 0.15985 0.15997 0.16002 Eigenvalues --- 0.16004 0.16005 0.16008 0.16092 0.16307 Eigenvalues --- 0.16627 0.17682 0.20123 0.22024 0.22104 Eigenvalues --- 0.22936 0.22955 0.23351 0.23622 0.23811 Eigenvalues --- 0.23968 0.24092 0.24618 0.24873 0.24969 Eigenvalues --- 0.25014 0.25062 0.25218 0.25779 0.26179 Eigenvalues --- 0.26415 0.27685 0.31104 0.32849 0.33667 Eigenvalues --- 0.34410 0.34617 0.35005 0.35106 0.35296 Eigenvalues --- 0.35376 0.35394 0.35509 0.35572 0.35720 Eigenvalues --- 0.35902 0.35967 0.36368 0.37131 0.38766 Eigenvalues --- 0.39505 0.39868 0.40794 0.41213 0.41900 Eigenvalues --- 0.42913 0.44056 0.44432 0.44804 0.45267 Eigenvalues --- 0.45867 0.46092 0.46146 0.46877 0.48133 Eigenvalues --- 0.48587 0.49846 0.50605 0.50681 0.52023 Eigenvalues --- 0.52414 0.53240 0.54506 0.54918 0.57601 Eigenvalues --- 0.58948 0.64664 1.25905 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-3.83301724D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.35684 -1.35684 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00040131 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38395 0.00001 0.00001 0.00000 0.00001 3.38397 R2 3.21229 0.00000 0.00002 0.00000 0.00002 3.21232 R3 2.55986 -0.00000 -0.00001 0.00000 -0.00001 2.55985 R4 2.60734 0.00001 -0.00001 0.00001 0.00000 2.60734 R5 1.83128 -0.00001 -0.00001 0.00000 -0.00000 1.83127 R6 2.68347 0.00001 -0.00000 -0.00000 -0.00001 2.68347 R7 2.57959 0.00000 -0.00000 -0.00000 -0.00000 2.57959 R8 2.50116 -0.00000 -0.00001 -0.00000 -0.00001 2.50116 R9 2.57717 0.00000 0.00000 -0.00000 0.00000 2.57717 R10 2.50188 -0.00000 -0.00000 0.00000 0.00000 2.50188 R11 2.55637 0.00000 0.00000 0.00000 0.00001 2.55638 R12 2.73852 -0.00000 -0.00001 0.00000 -0.00001 2.73851 R13 2.54140 -0.00000 -0.00001 -0.00000 -0.00001 2.54139 R14 2.54327 -0.00000 0.00000 0.00000 0.00000 2.54327 R15 2.19910 0.00000 0.00000 -0.00000 0.00000 2.19911 R16 2.04348 -0.00000 -0.00000 -0.00000 -0.00000 2.04347 R17 2.04039 -0.00000 -0.00000 -0.00000 -0.00000 2.04039 R18 2.94568 0.00000 -0.00002 0.00001 -0.00001 2.94567 R19 2.05463 -0.00000 -0.00000 0.00000 -0.00000 2.05462 R20 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R21 2.97433 -0.00000 0.00003 0.00001 0.00004 2.97437 R22 2.80507 0.00001 0.00001 -0.00000 0.00000 2.80507 R23 2.64848 -0.00001 -0.00001 -0.00000 -0.00001 2.64847 R24 2.64305 0.00000 -0.00000 -0.00000 -0.00000 2.64304 R25 2.62731 -0.00000 -0.00000 -0.00000 -0.00000 2.62730 R26 2.04573 -0.00000 -0.00000 -0.00000 -0.00000 2.04572 R27 2.64498 0.00001 0.00002 0.00000 0.00002 2.64499 R28 2.61367 0.00000 -0.00001 0.00000 -0.00001 2.61366 R29 2.05757 -0.00000 -0.00000 0.00000 -0.00000 2.05756 R30 2.58663 -0.00001 -0.00001 -0.00000 -0.00001 2.58661 R31 2.61675 -0.00000 0.00001 -0.00000 0.00000 2.61676 R32 2.04842 -0.00000 -0.00000 -0.00000 -0.00000 2.04841 R33 2.65315 -0.00000 -0.00002 0.00000 -0.00001 2.65313 R34 2.04211 -0.00000 -0.00000 0.00000 -0.00000 2.04211 R35 2.78927 0.00001 0.00001 0.00000 0.00001 2.78928 R36 2.65563 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65672 0.00000 0.00000 0.00000 0.00001 2.65673 R38 2.62434 -0.00000 -0.00000 -0.00000 -0.00001 2.62434 R39 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 R40 2.65521 0.00000 0.00001 0.00000 0.00001 2.65521 R41 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 R42 2.65622 0.00000 0.00000 0.00000 0.00000 2.65622 R43 2.70785 -0.00001 -0.00001 -0.00000 -0.00001 2.70784 R44 2.62309 -0.00000 -0.00000 -0.00000 -0.00001 2.62308 R45 2.04889 -0.00000 -0.00000 0.00000 -0.00000 2.04889 R46 2.04707 -0.00000 -0.00000 -0.00000 -0.00000 2.04706 A1 1.55036 -0.00000 -0.00001 -0.00000 -0.00001 1.55035 A2 1.90581 0.00000 0.00000 0.00001 0.00001 1.90583 A3 1.78898 0.00000 0.00001 -0.00001 0.00001 1.78899 A4 1.78497 0.00000 0.00001 -0.00000 0.00001 1.78497 A5 1.91127 -0.00000 -0.00000 -0.00000 -0.00001 1.91127 A6 2.11161 -0.00000 -0.00000 -0.00000 -0.00000 2.11160 A7 2.25999 0.00001 0.00000 0.00001 0.00001 2.26000 A8 1.96474 0.00000 -0.00000 0.00000 -0.00000 1.96474 A9 2.01168 -0.00000 -0.00001 0.00000 -0.00001 2.01168 A10 2.15009 0.00000 0.00001 -0.00000 0.00001 2.15010 A11 2.12139 0.00000 0.00000 -0.00000 -0.00000 2.12139 A12 1.92786 0.00000 -0.00001 0.00001 0.00000 1.92786 A13 2.21387 0.00000 0.00000 -0.00000 0.00000 2.21387 A14 2.14146 -0.00000 0.00000 -0.00000 -0.00000 2.14146 A15 1.96929 0.00000 -0.00001 0.00001 -0.00001 1.96928 A16 1.87579 0.00000 0.00001 -0.00000 0.00001 1.87580 A17 1.90527 0.00000 0.00001 -0.00000 0.00000 1.90527 A18 1.91696 -0.00000 0.00000 -0.00000 0.00000 1.91696 A19 1.88244 -0.00000 -0.00001 -0.00001 -0.00001 1.88243 A20 1.91388 -0.00000 0.00000 -0.00000 0.00000 1.91389 A21 1.83155 -0.00000 -0.00002 0.00001 -0.00001 1.83155 A22 1.95007 -0.00000 -0.00001 -0.00000 -0.00001 1.95005 A23 1.95485 -0.00000 0.00002 -0.00001 0.00002 1.95487 A24 1.93446 0.00000 0.00000 -0.00000 -0.00000 1.93446 A25 1.93185 0.00000 0.00004 -0.00000 0.00003 1.93188 A26 1.86265 0.00000 -0.00003 0.00001 -0.00003 1.86263 A27 2.09774 -0.00000 -0.00001 -0.00001 -0.00002 2.09771 A28 2.12397 0.00000 -0.00001 0.00001 0.00000 2.12397 A29 2.06029 0.00000 0.00001 0.00001 0.00002 2.06031 A30 2.07805 -0.00000 0.00000 -0.00001 -0.00000 2.07805 A31 2.13364 -0.00001 -0.00001 -0.00001 -0.00003 2.13362 A32 2.07006 0.00001 0.00001 0.00002 0.00003 2.07009 A33 2.06430 0.00000 0.00001 0.00000 0.00001 2.06431 A34 2.08812 0.00000 0.00000 -0.00001 -0.00000 2.08811 A35 2.12946 -0.00000 -0.00001 0.00000 -0.00001 2.12945 A36 2.06120 -0.00000 -0.00001 -0.00000 -0.00001 2.06119 A37 2.07157 -0.00000 0.00001 0.00000 0.00001 2.07157 A38 2.14889 0.00000 0.00001 -0.00000 0.00000 2.14889 A39 2.10039 0.00000 0.00003 -0.00000 0.00003 2.10041 A40 2.05443 -0.00000 0.00001 0.00001 0.00002 2.05445 A41 2.09443 -0.00000 0.00001 -0.00000 0.00001 2.09443 A42 2.13353 0.00000 -0.00002 -0.00000 -0.00003 2.13350 A43 2.23853 -0.00000 0.00001 -0.00001 -0.00001 2.23852 A44 2.03638 -0.00000 -0.00001 0.00001 -0.00000 2.03638 A45 2.00827 0.00000 0.00000 0.00001 0.00001 2.00828 A46 1.96066 -0.00000 0.00000 0.00000 0.00000 1.96066 A47 2.19303 -0.00000 0.00000 -0.00001 -0.00000 2.19302 A48 2.12851 0.00000 -0.00001 0.00001 0.00000 2.12851 A49 1.95122 0.00000 -0.00000 -0.00000 -0.00000 1.95122 A50 2.09903 0.00000 -0.00001 -0.00000 -0.00001 2.09902 A51 2.23291 -0.00000 0.00001 0.00000 0.00001 2.23293 A52 1.99774 0.00000 0.00001 -0.00000 0.00001 1.99775 A53 2.09650 0.00000 -0.00001 0.00000 -0.00001 2.09649 A54 2.18890 -0.00000 0.00001 -0.00000 0.00000 2.18890 A55 2.12297 0.00000 0.00001 -0.00000 0.00001 2.12298 A56 2.08393 -0.00000 -0.00001 0.00000 -0.00000 2.08393 A57 2.07629 -0.00000 -0.00001 -0.00000 -0.00001 2.07628 A58 2.10742 0.00000 0.00000 0.00000 0.00000 2.10743 A59 2.10675 0.00000 0.00000 0.00000 0.00001 2.10676 A60 2.06900 -0.00000 -0.00001 -0.00000 -0.00001 2.06899 A61 2.09131 -0.00000 0.00000 0.00000 0.00000 2.09131 A62 2.09897 0.00000 -0.00000 -0.00000 -0.00000 2.09897 A63 2.09291 0.00000 -0.00000 0.00000 0.00000 2.09291 A64 2.09254 0.00000 -0.00000 0.00000 -0.00000 2.09254 A65 2.09428 -0.00000 -0.00000 -0.00000 -0.00000 2.09428 A66 2.09637 0.00000 0.00000 0.00000 0.00000 2.09637 A67 2.09134 -0.00000 0.00000 -0.00000 0.00000 2.09135 A68 2.09236 0.00000 0.00000 0.00000 0.00000 2.09236 A69 2.09948 -0.00000 -0.00000 -0.00000 -0.00000 2.09948 A70 2.10747 0.00000 0.00000 0.00000 0.00000 2.10747 A71 2.07876 -0.00000 -0.00000 0.00000 -0.00000 2.07876 A72 2.09695 -0.00000 0.00000 -0.00000 0.00000 2.09695 A73 3.14109 -0.00000 -0.00001 0.00000 -0.00000 3.14109 A74 3.14143 0.00000 0.00010 -0.00007 0.00003 3.14146 D1 -0.00597 -0.00000 0.00015 -0.00015 -0.00000 -0.00597 D2 3.08845 -0.00000 0.00008 -0.00010 -0.00002 3.08843 D3 0.00026 0.00000 -0.00014 0.00015 0.00002 0.00028 D4 3.13541 0.00000 0.00002 0.00006 0.00008 3.13549 D5 -2.91105 -0.00000 -0.00001 -0.00018 -0.00019 -2.91123 D6 -0.81357 -0.00000 -0.00002 -0.00018 -0.00020 -0.81377 D7 1.27523 -0.00000 -0.00006 -0.00017 -0.00023 1.27500 D8 0.00243 0.00000 -0.00021 0.00023 0.00002 0.00245 D9 3.13690 0.00000 0.00002 -0.00001 0.00002 3.13692 D10 -0.00429 -0.00000 0.00008 -0.00013 -0.00004 -0.00433 D11 3.13639 -0.00000 0.00007 -0.00007 0.00000 3.13639 D12 -0.00307 0.00000 -0.00017 0.00013 -0.00004 -0.00310 D13 -3.12029 -0.00000 -0.00012 0.00008 -0.00004 -3.12033 D14 0.00037 -0.00000 0.00024 -0.00022 0.00001 0.00039 D15 -3.13422 0.00000 0.00001 0.00000 0.00001 -3.13421 D16 0.00488 0.00000 0.00006 -0.00000 0.00005 0.00494 D17 -3.13584 -0.00000 0.00006 -0.00005 0.00001 -3.13583 D18 3.11940 0.00000 0.00000 0.00006 0.00006 3.11946 D19 -0.02132 0.00000 0.00001 0.00000 0.00001 -0.02130 D20 1.79349 0.00000 -0.00006 0.00007 0.00001 1.79351 D21 -0.32239 0.00000 -0.00006 0.00006 0.00001 -0.32238 D22 -2.39700 0.00000 -0.00007 0.00007 -0.00001 -2.39700 D23 -1.31834 0.00000 0.00000 0.00001 0.00001 -1.31833 D24 2.84897 0.00000 0.00000 0.00000 0.00000 2.84897 D25 0.77436 -0.00000 -0.00001 0.00000 -0.00001 0.77435 D26 0.01026 0.00000 -0.00012 0.00011 -0.00001 0.01025 D27 -3.08615 0.00000 -0.00006 0.00006 0.00001 -3.08614 D28 -0.01029 -0.00000 0.00001 0.00001 0.00002 -0.01027 D29 3.14015 -0.00000 0.00003 -0.00004 -0.00002 3.14013 D30 1.12695 -0.00000 -0.00007 -0.00002 -0.00008 1.12687 D31 -0.98085 0.00000 -0.00005 -0.00002 -0.00006 -0.98091 D32 -3.04410 -0.00000 -0.00003 -0.00002 -0.00005 -3.04415 D33 -3.06390 0.00000 -0.00006 -0.00001 -0.00007 -3.06397 D34 1.11149 0.00000 -0.00004 -0.00001 -0.00005 1.11144 D35 -0.95177 -0.00000 -0.00002 -0.00001 -0.00004 -0.95181 D36 -0.97883 -0.00000 -0.00006 -0.00002 -0.00007 -0.97891 D37 -3.08663 0.00000 -0.00004 -0.00002 -0.00005 -3.08669 D38 1.13330 -0.00000 -0.00002 -0.00002 -0.00004 1.13325 D39 -0.04262 0.00000 -0.00005 0.00006 0.00002 -0.04261 D40 -3.13074 -0.00000 0.00000 0.00002 0.00002 -3.13072 D41 1.99342 -0.00000 -0.00007 0.00007 -0.00000 1.99342 D42 -1.09470 -0.00000 -0.00002 0.00003 0.00001 -1.09469 D43 -2.18493 0.00000 -0.00004 0.00007 0.00002 -2.18491 D44 1.01014 0.00000 0.00000 0.00003 0.00003 1.01017 D45 0.12220 0.00000 0.00001 0.00005 0.00005 0.12225 D46 -3.01587 0.00000 0.00001 0.00005 0.00006 -3.01581 D47 -1.91517 0.00000 -0.00001 0.00004 0.00003 -1.91514 D48 1.22995 0.00000 -0.00000 0.00004 0.00004 1.22998 D49 2.26151 0.00000 -0.00002 0.00004 0.00003 2.26153 D50 -0.87656 -0.00000 -0.00001 0.00004 0.00004 -0.87652 D51 -3.11001 0.00000 0.00004 -0.00001 0.00003 -3.10999 D52 -0.02668 0.00000 0.00001 0.00001 0.00002 -0.02666 D53 -0.01997 0.00000 -0.00001 0.00003 0.00002 -0.01995 D54 3.06336 0.00000 -0.00003 0.00005 0.00001 3.06337 D55 0.05419 -0.00000 0.00001 -0.00008 -0.00007 0.05412 D56 -3.13046 -0.00000 -0.00007 0.00003 -0.00005 -3.13050 D57 -3.03503 -0.00000 0.00006 -0.00012 -0.00006 -3.03509 D58 0.06350 -0.00000 -0.00002 -0.00002 -0.00004 0.06346 D59 -3.13821 0.00000 -0.00001 0.00002 0.00001 -3.13821 D60 -0.05185 -0.00000 0.00002 -0.00002 -0.00000 -0.05185 D61 0.05950 -0.00000 0.00001 0.00001 0.00002 0.05952 D62 -3.13732 -0.00000 0.00004 -0.00003 0.00001 -3.13731 D63 -3.11666 -0.00000 0.00004 -0.00005 -0.00001 -3.11667 D64 0.08244 -0.00000 0.00001 -0.00003 -0.00001 0.08242 D65 0.08090 -0.00000 0.00001 -0.00001 -0.00000 0.08090 D66 -3.00319 -0.00000 -0.00002 0.00001 -0.00000 -3.00319 D67 -0.03725 0.00000 -0.00004 0.00003 -0.00001 -0.03726 D68 3.04411 0.00000 -0.00001 0.00000 -0.00001 3.04410 D69 3.06303 0.00000 -0.00003 0.00009 0.00006 3.06309 D70 -0.03454 0.00000 0.00005 -0.00002 0.00003 -0.03451 D71 0.06712 -0.00000 0.00013 -0.00005 0.00008 0.06720 D72 -3.12591 -0.00000 0.00005 0.00001 0.00006 -3.12585 D73 -3.07795 -0.00000 0.00012 -0.00005 0.00007 -3.07788 D74 0.01221 -0.00000 0.00004 0.00001 0.00005 0.01226 D75 0.00557 -0.00000 0.00011 -0.00013 -0.00002 0.00555 D76 3.13777 -0.00000 0.00009 -0.00008 0.00001 3.13779 D77 -3.12896 -0.00000 -0.00006 -0.00003 -0.00009 -3.12906 D78 0.00324 0.00000 -0.00008 0.00002 -0.00006 0.00318 D79 -3.08911 -0.00000 -0.00066 -0.00008 -0.00074 -3.08985 D80 0.05252 -0.00000 -0.00064 -0.00008 -0.00072 0.05180 D81 0.06237 -0.00000 -0.00064 -0.00014 -0.00078 0.06159 D82 -3.07919 -0.00000 -0.00063 -0.00014 -0.00077 -3.07995 D83 -3.13932 -0.00000 -0.00001 -0.00000 -0.00001 -3.13933 D84 0.00687 -0.00000 -0.00006 -0.00001 -0.00007 0.00680 D85 0.00224 -0.00000 -0.00003 -0.00000 -0.00003 0.00221 D86 -3.13476 -0.00000 -0.00008 -0.00001 -0.00008 -3.13484 D87 3.13952 0.00000 0.00001 0.00001 0.00001 3.13953 D88 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D89 -0.00204 0.00000 0.00002 0.00000 0.00003 -0.00201 D90 3.14059 0.00000 0.00002 0.00000 0.00002 3.14061 D91 -0.00081 0.00000 0.00001 -0.00000 0.00001 -0.00080 D92 -3.14082 -0.00000 -0.00001 -0.00000 -0.00001 -3.14083 D93 3.13628 0.00000 0.00006 0.00001 0.00007 3.13635 D94 -0.00372 0.00000 0.00004 0.00001 0.00005 -0.00368 D95 -0.00084 0.00000 0.00001 0.00000 0.00001 -0.00083 D96 3.14135 -0.00000 -0.00001 0.00001 -0.00000 3.14134 D97 3.13917 0.00000 0.00003 0.00000 0.00003 3.13920 D98 -0.00183 0.00000 0.00001 0.00001 0.00002 -0.00181 D99 0.00104 0.00000 -0.00001 -0.00000 -0.00001 0.00103 D100 -3.14109 0.00000 -0.00000 0.00000 -0.00000 -3.14109 D101 -3.14115 0.00000 0.00001 -0.00001 0.00000 -3.14115 D102 -0.00009 0.00000 0.00001 -0.00000 0.00001 -0.00008 D103 0.00041 -0.00000 -0.00001 -0.00000 -0.00001 0.00041 D104 3.14096 -0.00000 -0.00000 0.00000 -0.00000 3.14096 D105 -3.14064 -0.00000 -0.00001 -0.00000 -0.00001 -3.14066 D106 -0.00010 -0.00000 -0.00001 -0.00000 -0.00001 -0.00010 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002473 0.000006 NO RMS Displacement 0.000401 0.000004 NO Predicted change in Energy=-4.934374D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176929 5.328321 7.730046 2 9 0 -0.352165 7.442849 1.384482 3 9 0 2.913030 10.178806 4.807821 4 8 0 2.684045 5.922099 5.015388 5 1 0 1.734570 5.731657 4.979056 6 7 0 5.245903 6.055825 1.648200 7 7 0 4.962348 8.134460 2.518546 8 7 0 4.761002 7.181635 3.473264 9 7 0 1.862121 7.714382 8.756432 10 7 0 -0.063717 9.165103 15.992732 11 6 0 5.248773 7.406482 1.450457 12 6 0 4.931833 5.954588 2.929960 13 6 0 4.390104 7.547199 4.825615 14 6 0 2.875173 7.325445 5.118215 15 6 0 1.984592 8.112029 4.085971 16 6 0 1.175528 7.415087 3.178271 17 6 0 0.427339 8.132363 2.251617 18 6 0 0.409570 9.531835 2.236129 19 6 0 1.240240 10.203597 3.114571 20 6 0 2.019106 9.507541 3.999118 21 6 0 2.520811 7.837794 6.465549 22 6 0 2.180039 7.113998 7.595798 23 6 0 1.751233 5.487065 9.368090 24 6 0 1.629274 6.833459 9.746911 25 6 0 1.267893 7.313308 11.095169 26 6 0 1.078033 6.425005 12.167430 27 6 0 0.735617 6.896581 13.427972 28 6 0 0.577106 8.276735 13.638435 29 6 0 0.766584 9.174118 12.573287 30 6 0 1.108464 8.692361 11.317188 31 6 0 0.223545 8.767279 14.937530 32 1 0 5.473648 7.864728 0.497157 33 1 0 4.817435 5.043874 3.498577 34 1 0 1.152168 6.333552 3.137645 35 1 0 -0.292576 10.038436 1.575928 36 1 0 2.522560 8.914272 6.592797 37 1 0 1.602925 4.608712 9.979872 38 1 0 1.199837 5.356608 12.029483 39 1 0 0.591748 6.204335 14.249750 40 1 0 0.644685 10.239115 12.735990 41 1 0 1.255167 9.379238 10.492489 42 1 0 4.642322 8.596081 4.961131 43 1 0 4.960158 6.938042 5.530929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.150785 0.000000 3 F 5.710380 5.464999 0.000000 4 O 2.824731 4.971391 4.267912 0.000000 5 H 2.815369 4.494842 4.603827 0.969067 0.000000 6 N 6.851037 5.773366 5.694249 4.233079 4.850686 7 N 6.541613 5.477999 3.690506 4.039731 4.716580 8 N 5.313417 5.529531 3.765512 2.877209 3.678198 9 N 2.616460 7.702106 4.771721 4.228859 4.268025 10 N 9.381544 14.712251 11.618556 11.771549 11.675763 11 C 7.293025 5.601445 4.940990 4.635726 5.254111 12 C 5.569787 5.702987 5.044398 3.066369 3.804075 13 C 4.272854 5.860154 3.017851 2.363811 3.220497 14 C 3.361207 4.936624 2.870443 1.420030 1.964816 15 C 4.589696 3.634044 2.377947 2.479686 2.554659 16 C 5.106471 2.356331 3.648629 2.807069 2.527704 17 C 6.398195 1.354614 4.111054 4.197192 3.861498 18 C 7.139763 2.381051 3.646846 5.091927 4.870383 19 C 6.778518 3.626388 2.380323 4.901929 4.870207 20 C 5.604517 4.089279 1.379745 3.785545 3.911335 21 C 2.831018 5.850403 2.895208 2.408215 2.695116 22 C 1.790718 6.715702 4.207510 2.886721 2.992765 23 C 1.699884 8.484537 6.645168 4.472740 4.395875 24 C 2.575483 8.615549 6.101966 4.932588 4.894639 25 C 4.011306 9.845751 7.102696 6.395677 6.334528 26 C 4.701134 10.924900 8.462982 7.347373 7.251516 27 C 6.083024 12.104848 9.477401 8.690084 8.587149 28 C 6.794236 12.317397 9.330282 9.183705 9.099560 29 C 6.343202 11.377093 8.119056 8.448320 8.394038 30 C 5.032491 10.116984 6.916490 7.061833 7.023510 31 C 8.221312 13.629771 10.575289 10.611221 10.519952 32 H 8.343645 5.908082 5.522097 5.654212 6.214348 33 H 4.995850 6.078589 5.631022 2.761041 3.488399 34 H 4.811524 2.562643 4.547098 2.458020 2.022935 35 H 8.133683 2.603320 4.554201 6.134688 5.851406 36 H 3.777808 6.128269 2.222083 3.386354 3.654329 37 H 2.430850 9.259343 7.713133 5.247847 5.127035 38 H 4.409157 10.957972 8.851046 7.191674 7.080615 39 H 6.766590 12.959167 10.504036 9.472634 9.352819 40 H 7.177962 11.733266 8.246507 9.077627 9.037424 41 H 4.989054 9.449281 5.975220 6.632657 6.628168 42 H 4.941995 6.250381 2.349250 3.314812 4.081700 43 H 3.895341 6.757857 3.900791 2.545312 3.487743 6 7 8 9 10 6 N 0.000000 7 N 2.271262 0.000000 8 N 2.198507 1.363782 0.000000 9 N 8.045356 6.978474 6.049727 0.000000 10 N 15.608500 14.417949 13.562785 7.627416 0.000000 11 C 1.365058 1.323936 2.092899 8.058629 15.581819 12 C 1.323555 2.218567 1.352778 6.816729 14.349179 13 C 3.612832 2.448450 1.449157 4.676534 12.130896 14 C 4.390137 3.430610 2.506570 3.796600 11.413875 15 C 4.561452 3.365167 2.991570 4.688959 12.127469 16 C 4.555948 3.910593 3.605155 5.628221 12.992640 17 C 5.281541 4.542858 4.601840 6.674274 13.788617 18 C 5.984850 4.770765 5.097931 6.922962 13.769627 19 C 5.949756 4.300076 4.653673 6.197865 12.985601 20 C 5.277630 3.569330 3.633780 5.086462 12.177939 21 C 5.814498 4.650585 3.795098 2.386891 9.960359 22 C 6.774450 5.878867 4.864281 1.344844 8.930285 23 C 8.493109 8.014750 6.832222 2.312437 7.791527 24 C 8.903586 8.065436 7.020513 1.345843 6.878449 25 C 10.327199 9.374527 8.385260 2.446151 5.402634 26 C 11.320849 10.540925 9.472342 3.729905 4.841970 27 C 12.641700 11.764913 10.741564 4.874536 3.516123 28 C 13.057406 11.954185 11.046943 5.079513 2.596645 29 C 12.212517 10.944548 10.135866 4.230769 3.518819 30 C 10.842465 9.621838 8.783534 2.842870 4.843368 31 C 14.463137 13.307437 12.431097 6.480701 1.163716 32 H 2.156131 2.102427 3.135553 9.015618 16.506552 33 H 2.152097 3.245486 2.138655 6.596252 14.032608 34 H 4.365118 4.259581 3.722307 5.829365 13.219278 35 H 6.822109 5.668146 6.107360 7.848795 14.445046 36 H 6.327429 4.812504 4.212379 2.560709 9.752462 37 H 9.207724 8.909995 7.676544 3.348010 7.726117 38 H 11.163807 10.598626 9.445714 4.087858 5.639907 39 H 13.434369 12.666834 11.596139 5.837005 3.497681 40 H 12.712600 11.290170 10.587273 4.867577 3.501672 41 H 10.256339 8.881240 8.147997 2.480732 5.660211 42 H 4.218142 2.506338 2.056329 4.786567 12.006949 43 H 3.991934 3.241276 2.081582 4.539209 11.817295 11 12 13 14 15 11 C 0.000000 12 C 2.096993 0.000000 13 C 3.485514 2.534441 0.000000 14 C 4.369553 3.301145 1.558783 0.000000 15 C 4.254246 3.831075 2.579263 1.573968 0.000000 16 C 4.424561 4.037888 3.614512 2.580739 1.401510 17 C 4.941152 5.049091 4.761449 3.854918 2.406305 18 C 5.343434 5.807664 5.146735 4.387913 2.813976 19 C 5.163474 5.631698 4.461589 3.869283 2.423290 20 C 4.619619 4.717050 3.185542 2.597455 1.398639 21 C 5.725291 4.675455 2.503614 1.484379 2.454614 22 C 6.875165 5.539552 3.570149 2.581925 3.654197 23 C 8.865995 7.196132 5.642860 4.764905 5.903023 24 C 9.069746 7.625623 5.687773 4.818625 5.814400 25 C 10.434393 9.052139 7.007868 6.189303 7.090873 26 C 11.541745 10.020175 8.132120 7.330207 8.305292 27 C 12.809741 11.344772 9.369052 8.591490 9.503171 28 C 13.081615 11.790991 9.630004 8.875822 9.657004 29 C 12.121547 10.986739 8.706502 7.965038 8.639798 30 C 10.777200 9.615568 7.363496 6.589157 7.307181 31 C 14.457034 13.200793 11.004528 10.272729 11.013037 32 H 1.081360 3.140181 4.473304 5.328891 5.011412 33 H 3.156384 1.079727 2.865358 3.406050 4.217061 34 H 4.558504 3.804289 3.847911 2.806289 2.180649 35 H 6.135917 6.767989 6.220469 5.471997 3.898314 36 H 6.012432 5.289679 2.911966 2.196155 2.686482 37 H 9.688686 7.911654 6.555107 5.712702 6.867093 38 H 11.511371 9.853258 8.177542 7.378936 8.444381 39 H 13.673147 12.125855 10.249151 9.479232 10.434640 40 H 12.513381 11.528011 9.156888 8.455474 9.007923 41 H 10.079633 9.079534 6.730353 5.977065 6.571252 42 H 3.756030 3.344691 1.087260 2.182202 2.839673 43 H 4.117401 2.780831 1.092474 2.160458 3.510006 16 17 18 19 20 16 C 0.000000 17 C 1.390309 0.000000 18 C 2.440276 1.399670 0.000000 19 C 2.789988 2.386526 1.383090 0.000000 20 C 2.400788 2.734703 2.387327 1.368777 0.000000 21 C 3.576963 4.714511 5.021465 4.297201 3.020438 22 C 4.540291 5.715706 6.140566 5.523608 4.323315 23 C 6.508653 7.706782 8.308135 7.849414 6.712812 24 C 6.609933 7.701379 8.073461 7.449639 6.351363 25 C 7.918091 8.921087 9.172850 8.487902 7.465448 26 C 9.044044 10.082749 10.427367 9.811133 8.781171 27 C 10.272232 11.248694 11.502532 10.842382 9.867510 28 C 10.512639 11.388719 11.472399 10.719341 9.823985 29 C 9.567013 10.379654 10.349505 9.526358 8.671583 30 C 8.238804 9.108354 9.146519 8.341710 7.419429 31 C 11.874968 12.703427 12.725751 11.953202 11.109495 32 H 5.085705 5.349298 5.607865 5.499355 5.186177 33 H 4.357606 5.510591 6.415983 6.290192 5.292023 34 H 1.082550 2.132169 3.404879 3.871116 3.401166 35 H 3.406581 2.146613 1.088815 2.178124 3.390808 36 H 3.964977 4.883357 4.881257 3.924890 2.707878 37 H 7.370222 8.574616 9.253474 8.863782 7.742167 38 H 9.087457 10.193539 10.675525 10.147443 9.076795 39 H 11.152774 12.153169 12.467259 11.849340 10.863884 40 H 9.980326 10.696155 10.526282 9.639899 8.874523 41 H 7.573771 8.375677 8.300952 7.423844 6.539413 42 H 4.073328 5.032155 5.120299 4.191427 2.938961 43 H 4.481740 5.720729 6.187998 5.508215 4.195064 21 22 23 24 25 21 C 0.000000 22 C 1.384727 0.000000 23 C 3.813519 2.443727 0.000000 24 C 3.545542 2.238154 1.403978 0.000000 25 C 4.824756 3.621786 2.559606 1.476025 0.000000 26 C 6.048887 4.752783 3.028074 2.515872 1.405302 27 C 7.249010 6.012311 4.415977 3.788511 2.428776 28 C 7.444525 6.358838 5.234184 4.281829 2.805990 29 C 6.493654 5.569322 4.983691 3.769790 2.428735 30 C 5.124784 4.181895 3.806055 2.488479 1.405879 31 C 8.826995 7.775747 6.641709 5.714740 4.238919 32 H 6.658955 7.861435 9.909749 10.069791 11.415354 33 H 4.677969 5.294194 6.636957 7.239383 8.686645 34 H 3.900112 4.641200 6.316159 6.645294 8.018448 35 H 6.055276 7.134774 9.252563 8.985008 10.023838 36 H 1.083974 2.089095 4.476934 3.882805 4.940508 37 H 4.860036 3.506184 1.080637 2.237065 2.944652 38 H 6.233668 4.868961 2.721042 2.752387 2.169389 39 H 8.184330 6.901104 5.068479 4.663455 3.411506 40 H 6.971701 6.208482 5.928674 4.637079 3.411895 41 H 4.493790 3.791770 4.081589 2.678962 2.152081 42 H 2.709074 3.898831 6.119287 5.923596 7.117493 43 H 2.762876 3.467522 5.208295 5.374033 6.688379 26 27 28 29 30 26 C 0.000000 27 C 1.388740 0.000000 28 C 2.417372 1.405079 0.000000 29 C 2.796309 2.432822 1.405611 0.000000 30 C 2.421723 2.796293 2.417287 1.388076 0.000000 31 C 3.726909 2.457742 1.432929 2.459686 3.727676 32 H 12.553466 13.805515 14.029935 13.027044 11.696704 33 H 9.541471 10.894341 11.456374 10.761908 9.391411 34 H 9.030552 10.314133 10.694543 9.861482 8.512979 35 H 11.274545 12.304446 12.221458 11.082002 9.933125 36 H 6.273726 7.347371 7.337047 6.238367 4.936474 37 H 2.891339 4.227997 5.281267 5.316785 4.325401 38 H 1.084130 2.131382 3.391705 3.880311 3.412178 39 H 2.149704 1.084076 2.160732 3.414778 3.880359 40 H 3.880526 3.414622 2.160997 1.084227 2.149543 41 H 3.400632 3.879508 3.401803 2.147209 1.083259 42 H 8.327573 9.478294 9.587679 8.561565 7.273024 43 H 7.705664 8.956102 9.313158 8.495935 7.168960 31 32 33 34 35 31 C 0.000000 32 H 15.391639 0.000000 33 H 12.877003 4.170894 0.000000 34 H 12.083983 5.290735 3.902272 0.000000 35 H 13.431851 6.256045 7.399624 4.272284 0.000000 36 H 8.656884 6.853269 5.460827 4.525060 5.861545 37 H 6.616248 10.747373 7.247733 7.070666 10.183373 38 H 4.587217 12.551919 9.271525 8.945472 11.550914 39 H 2.679048 14.687535 11.609945 11.126978 13.270574 40 H 2.681499 13.369579 11.390003 10.374930 11.201148 41 H 4.604034 10.954268 8.966601 7.961189 9.073869 42 H 10.912536 4.599244 3.845504 4.541511 6.155746 43 H 10.689516 5.144053 2.781851 4.538062 7.269505 36 37 38 39 40 36 H 0.000000 37 H 5.554804 0.000000 38 H 6.630544 2.218723 0.000000 39 H 8.348695 4.669084 2.453161 0.000000 40 H 6.558997 6.341596 4.964496 4.309724 0.000000 41 H 4.126751 4.810575 4.306619 4.963582 2.478986 42 H 2.693877 7.093998 8.503322 10.411822 8.895454 43 H 3.312844 6.040686 7.672819 9.779529 9.024040 41 42 43 41 H 0.000000 42 H 6.533152 0.000000 43 H 6.656086 1.781793 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): 0.3098896 0.0577955 0.0546327 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 2787.4140349986 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-56841.chk" B after Tr= 0.000598 -0.000309 0.000157 Rot= 1.000000 0.000005 -0.000002 -0.000022 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= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2928 231. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1780 1236. Error on total polarization charges = 0.00847 SCF Done: E(RB3LYP) = -1754.74508032 A.U. after 7 cycles NFock= 7 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 -0.000003070 -0.000004720 0.000001533 2 9 -0.000000271 0.000000774 0.000001617 3 9 0.000008027 0.000005006 0.000008258 4 8 -0.000007932 -0.000008316 -0.000003148 5 1 0.000005889 0.000001478 0.000002590 6 7 -0.000002391 -0.000001583 0.000003539 7 7 0.000007084 -0.000000831 -0.000000400 8 7 -0.000009046 0.000000230 0.000003681 9 7 -0.000001088 -0.000004371 0.000000488 10 7 -0.000000049 0.000000386 0.000002933 11 6 -0.000003546 0.000003532 -0.000002762 12 6 0.000005869 -0.000003057 -0.000007231 13 6 0.000003827 -0.000004152 -0.000000346 14 6 -0.000005311 0.000016440 -0.000008045 15 6 0.000006829 -0.000011132 0.000003399 16 6 0.000000236 0.000004075 -0.000002334 17 6 -0.000002316 -0.000002635 -0.000003119 18 6 -0.000001554 0.000002981 0.000000241 19 6 0.000006951 0.000000822 0.000007577 20 6 -0.000016494 -0.000002008 -0.000014984 21 6 -0.000002959 -0.000001465 0.000008998 22 6 0.000005427 0.000008174 -0.000004763 23 6 0.000003042 -0.000000660 0.000000196 24 6 -0.000000502 0.000001831 -0.000002546 25 6 -0.000000272 -0.000002351 0.000003020 26 6 0.000000608 -0.000002238 -0.000001600 27 6 0.000000242 -0.000002207 0.000003169 28 6 -0.000000440 0.000000167 0.000002861 29 6 0.000000947 0.000002252 -0.000001852 30 6 0.000001531 0.000001818 0.000001602 31 6 0.000003775 -0.000002687 -0.000004811 32 1 -0.000001248 0.000000156 0.000000425 33 1 -0.000000968 0.000002547 -0.000000046 34 1 0.000000297 0.000001375 0.000004525 35 1 0.000000039 -0.000000670 0.000000336 36 1 -0.000001703 -0.000000897 -0.000002270 37 1 0.000000571 0.000000872 -0.000000786 38 1 -0.000000452 0.000001837 0.000001083 39 1 0.000000908 0.000000258 -0.000001082 40 1 0.000001228 -0.000001444 -0.000000022 41 1 0.000000375 -0.000000716 0.000000904 42 1 -0.000001242 -0.000001273 -0.000000506 43 1 -0.000000847 0.000002399 -0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016494 RMS 0.000004267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012372 RMS 0.000001914 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= -7.21D-09 DEPred=-4.93D-09 R= 1.46D+00 Trust test= 1.46D+00 RLast= 1.60D-03 DXMaxT set to 1.19D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00069 0.00251 0.00490 0.00905 0.01086 Eigenvalues --- 0.01290 0.01463 0.01502 0.01625 0.01732 Eigenvalues --- 0.01751 0.01765 0.01947 0.02014 0.02018 Eigenvalues --- 0.02033 0.02083 0.02088 0.02126 0.02129 Eigenvalues --- 0.02143 0.02150 0.02159 0.02165 0.02207 Eigenvalues --- 0.02247 0.02299 0.02309 0.02414 0.02447 Eigenvalues --- 0.02453 0.02784 0.03576 0.04379 0.04834 Eigenvalues --- 0.05484 0.06406 0.06668 0.07113 0.07853 Eigenvalues --- 0.08140 0.08224 0.09503 0.12758 0.13794 Eigenvalues --- 0.15770 0.15865 0.15984 0.15994 0.16001 Eigenvalues --- 0.16004 0.16008 0.16010 0.16068 0.16105 Eigenvalues --- 0.16683 0.17673 0.20292 0.22005 0.22105 Eigenvalues --- 0.22948 0.23235 0.23623 0.23797 0.23859 Eigenvalues --- 0.24030 0.24285 0.24396 0.24880 0.24988 Eigenvalues --- 0.25037 0.25103 0.25206 0.25765 0.25862 Eigenvalues --- 0.26777 0.28807 0.31074 0.32827 0.33594 Eigenvalues --- 0.34408 0.34691 0.35008 0.35102 0.35325 Eigenvalues --- 0.35379 0.35395 0.35509 0.35571 0.35673 Eigenvalues --- 0.35903 0.35928 0.36373 0.37277 0.38855 Eigenvalues --- 0.39294 0.40194 0.40754 0.41224 0.41901 Eigenvalues --- 0.43326 0.43939 0.44467 0.44761 0.45231 Eigenvalues --- 0.45493 0.46081 0.46234 0.46336 0.48278 Eigenvalues --- 0.48504 0.50093 0.50551 0.50768 0.51304 Eigenvalues --- 0.52532 0.53408 0.54139 0.54916 0.55024 Eigenvalues --- 0.58862 0.64557 1.25724 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.76910378D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.75963 -1.75963 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00075627 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38397 0.00000 0.00003 -0.00000 0.00002 3.38399 R2 3.21232 -0.00000 0.00004 -0.00002 0.00002 3.21234 R3 2.55985 -0.00000 -0.00002 0.00001 -0.00001 2.55984 R4 2.60734 0.00001 0.00000 0.00002 0.00003 2.60737 R5 1.83127 -0.00001 -0.00001 -0.00000 -0.00001 1.83126 R6 2.68347 0.00001 -0.00001 0.00001 -0.00000 2.68346 R7 2.57959 0.00000 -0.00000 0.00000 -0.00000 2.57959 R8 2.50116 -0.00000 -0.00001 0.00000 -0.00001 2.50114 R9 2.57717 0.00000 0.00000 0.00000 0.00000 2.57718 R10 2.50188 -0.00000 0.00000 -0.00000 0.00000 2.50188 R11 2.55638 0.00000 0.00001 -0.00000 0.00001 2.55639 R12 2.73851 -0.00000 -0.00002 0.00001 -0.00001 2.73850 R13 2.54139 0.00000 -0.00002 0.00001 -0.00001 2.54138 R14 2.54327 -0.00000 0.00001 -0.00000 0.00000 2.54328 R15 2.19911 0.00000 0.00000 -0.00000 0.00000 2.19911 R16 2.04347 -0.00000 -0.00000 -0.00000 -0.00000 2.04347 R17 2.04039 -0.00000 -0.00000 -0.00000 -0.00000 2.04038 R18 2.94567 0.00000 -0.00001 0.00001 -0.00000 2.94567 R19 2.05462 -0.00000 -0.00001 -0.00000 -0.00001 2.05462 R20 2.06448 -0.00000 -0.00001 0.00000 -0.00001 2.06447 R21 2.97437 -0.00001 0.00006 -0.00004 0.00003 2.97439 R22 2.80507 0.00000 0.00001 0.00001 0.00001 2.80508 R23 2.64847 -0.00000 -0.00001 0.00000 -0.00001 2.64846 R24 2.64304 0.00000 -0.00001 0.00000 -0.00001 2.64304 R25 2.62730 0.00000 -0.00000 0.00000 -0.00000 2.62730 R26 2.04572 -0.00000 -0.00001 -0.00000 -0.00001 2.04572 R27 2.64499 0.00000 0.00003 -0.00001 0.00002 2.64501 R28 2.61366 0.00000 -0.00002 0.00002 -0.00001 2.61365 R29 2.05756 -0.00000 -0.00001 0.00000 -0.00000 2.05756 R30 2.58661 -0.00001 -0.00002 0.00000 -0.00002 2.58659 R31 2.61676 -0.00000 0.00001 -0.00000 0.00000 2.61676 R32 2.04841 -0.00000 -0.00001 0.00000 -0.00001 2.04841 R33 2.65313 -0.00000 -0.00003 0.00001 -0.00001 2.65312 R34 2.04211 -0.00000 -0.00001 0.00000 -0.00001 2.04210 R35 2.78928 0.00000 0.00002 0.00000 0.00002 2.78930 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65673 0.00000 0.00001 -0.00000 0.00001 2.65674 R38 2.62434 0.00000 -0.00001 0.00000 -0.00000 2.62433 R39 2.04871 -0.00000 -0.00001 -0.00000 -0.00001 2.04870 R40 2.65521 0.00000 0.00001 -0.00000 0.00001 2.65522 R41 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R42 2.65622 0.00000 0.00000 0.00000 0.00000 2.65622 R43 2.70784 -0.00000 -0.00002 0.00000 -0.00001 2.70783 R44 2.62308 -0.00000 -0.00001 0.00000 -0.00001 2.62308 R45 2.04889 -0.00000 -0.00000 -0.00000 -0.00000 2.04889 R46 2.04706 -0.00000 -0.00001 0.00000 -0.00001 2.04706 A1 1.55035 0.00000 -0.00001 0.00001 -0.00000 1.55035 A2 1.90583 -0.00000 0.00003 -0.00001 0.00001 1.90584 A3 1.78899 0.00000 0.00001 -0.00000 0.00001 1.78900 A4 1.78497 0.00000 0.00001 -0.00000 0.00001 1.78498 A5 1.91127 -0.00000 -0.00001 0.00000 -0.00001 1.91125 A6 2.11160 -0.00000 -0.00001 -0.00000 -0.00001 2.11159 A7 2.26000 0.00000 0.00002 0.00000 0.00002 2.26003 A8 1.96474 0.00000 -0.00000 0.00001 0.00001 1.96475 A9 2.01168 -0.00000 -0.00001 0.00000 -0.00001 2.01167 A10 2.15010 0.00000 0.00002 -0.00000 0.00002 2.15011 A11 2.12139 0.00000 -0.00001 0.00000 -0.00000 2.12138 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.21387 0.00000 0.00000 0.00000 0.00001 2.21387 A14 2.14146 -0.00000 -0.00000 -0.00001 -0.00001 2.14145 A15 1.96928 0.00000 -0.00001 0.00001 0.00000 1.96929 A16 1.87580 -0.00000 0.00002 -0.00002 0.00000 1.87580 A17 1.90527 0.00000 0.00001 0.00001 0.00002 1.90529 A18 1.91696 -0.00000 0.00000 -0.00002 -0.00001 1.91695 A19 1.88243 -0.00000 -0.00003 0.00002 -0.00001 1.88242 A20 1.91389 0.00000 0.00000 -0.00001 -0.00000 1.91389 A21 1.83155 0.00000 -0.00001 0.00000 -0.00001 1.83153 A22 1.95005 -0.00000 -0.00003 0.00001 -0.00001 1.95004 A23 1.95487 -0.00000 0.00003 -0.00001 0.00001 1.95488 A24 1.93446 -0.00000 -0.00000 0.00000 -0.00000 1.93446 A25 1.93188 -0.00000 0.00006 -0.00002 0.00004 1.93192 A26 1.86263 0.00000 -0.00004 0.00002 -0.00003 1.86260 A27 2.09771 0.00000 -0.00004 0.00002 -0.00002 2.09770 A28 2.12397 -0.00000 0.00000 -0.00000 0.00000 2.12397 A29 2.06031 -0.00000 0.00003 -0.00002 0.00002 2.06032 A30 2.07805 0.00000 -0.00001 0.00000 -0.00000 2.07805 A31 2.13362 -0.00000 -0.00005 0.00000 -0.00004 2.13358 A32 2.07009 0.00000 0.00005 -0.00000 0.00005 2.07013 A33 2.06431 0.00000 0.00001 -0.00000 0.00001 2.06432 A34 2.08811 0.00000 -0.00000 0.00000 -0.00000 2.08811 A35 2.12945 -0.00000 -0.00001 0.00000 -0.00001 2.12944 A36 2.06119 0.00000 -0.00002 0.00002 -0.00000 2.06119 A37 2.07157 -0.00000 0.00001 -0.00001 -0.00000 2.07157 A38 2.14889 0.00000 0.00001 -0.00000 0.00001 2.14890 A39 2.10041 -0.00000 0.00005 -0.00004 0.00001 2.10043 A40 2.05445 -0.00000 0.00003 -0.00003 0.00000 2.05445 A41 2.09443 -0.00000 0.00002 -0.00001 0.00000 2.09444 A42 2.13350 0.00000 -0.00004 0.00003 -0.00001 2.13349 A43 2.23852 -0.00000 -0.00001 0.00001 -0.00001 2.23852 A44 2.03638 -0.00000 -0.00000 -0.00001 -0.00001 2.03636 A45 2.00828 0.00000 0.00002 0.00000 0.00002 2.00830 A46 1.96066 -0.00000 0.00000 -0.00001 -0.00001 1.96066 A47 2.19302 0.00000 -0.00001 0.00001 -0.00000 2.19302 A48 2.12851 0.00000 0.00000 0.00000 0.00001 2.12852 A49 1.95122 0.00000 -0.00000 0.00000 -0.00000 1.95122 A50 2.09902 -0.00000 -0.00002 -0.00000 -0.00002 2.09900 A51 2.23293 -0.00000 0.00002 -0.00000 0.00002 2.23295 A52 1.99775 -0.00000 0.00001 -0.00001 0.00000 1.99775 A53 2.09649 0.00000 -0.00002 0.00001 -0.00001 2.09648 A54 2.18890 -0.00000 0.00001 0.00000 0.00001 2.18891 A55 2.12298 0.00000 0.00002 0.00000 0.00002 2.12300 A56 2.08393 -0.00000 -0.00001 -0.00000 -0.00001 2.08392 A57 2.07628 -0.00000 -0.00001 0.00000 -0.00001 2.07627 A58 2.10743 0.00000 0.00001 -0.00000 0.00001 2.10743 A59 2.10676 0.00000 0.00001 0.00000 0.00002 2.10678 A60 2.06899 -0.00000 -0.00002 -0.00000 -0.00002 2.06897 A61 2.09131 -0.00000 0.00000 -0.00000 0.00000 2.09131 A62 2.09897 0.00000 -0.00000 0.00000 -0.00000 2.09896 A63 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A64 2.09254 0.00000 -0.00000 0.00000 -0.00000 2.09254 A65 2.09428 -0.00000 -0.00000 -0.00000 -0.00000 2.09427 A66 2.09637 0.00000 0.00001 -0.00000 0.00001 2.09638 A67 2.09135 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A68 2.09236 0.00000 0.00000 0.00000 0.00000 2.09236 A69 2.09948 -0.00000 -0.00000 0.00000 -0.00000 2.09948 A70 2.10747 0.00000 0.00001 0.00000 0.00001 2.10748 A71 2.07876 -0.00000 -0.00001 0.00000 -0.00001 2.07875 A72 2.09695 -0.00000 0.00000 -0.00000 -0.00000 2.09695 A73 3.14109 -0.00000 -0.00001 0.00000 -0.00001 3.14108 A74 3.14146 -0.00000 0.00006 -0.00004 0.00002 3.14148 D1 -0.00597 -0.00000 -0.00001 0.00002 0.00002 -0.00596 D2 3.08843 -0.00000 -0.00004 0.00002 -0.00001 3.08841 D3 0.00028 0.00000 0.00003 -0.00002 0.00001 0.00028 D4 3.13549 0.00000 0.00014 -0.00000 0.00014 3.13563 D5 -2.91123 -0.00000 -0.00033 0.00003 -0.00030 -2.91153 D6 -0.81377 -0.00000 -0.00035 0.00004 -0.00031 -0.81409 D7 1.27500 -0.00000 -0.00041 0.00006 -0.00035 1.27465 D8 0.00245 0.00000 0.00003 -0.00011 -0.00008 0.00237 D9 3.13692 -0.00000 0.00003 -0.00005 -0.00002 3.13690 D10 -0.00433 0.00000 -0.00008 0.00018 0.00011 -0.00422 D11 3.13639 -0.00000 0.00001 0.00001 0.00001 3.13641 D12 -0.00310 0.00000 -0.00007 0.00012 0.00005 -0.00305 D13 -3.12033 0.00000 -0.00007 0.00005 -0.00002 -3.12035 D14 0.00039 -0.00000 0.00002 -0.00000 0.00002 0.00041 D15 -3.13421 -0.00000 0.00003 -0.00007 -0.00004 -3.13425 D16 0.00494 -0.00000 0.00010 -0.00020 -0.00011 0.00483 D17 -3.13583 -0.00000 0.00002 -0.00003 -0.00002 -3.13585 D18 3.11946 -0.00000 0.00010 -0.00013 -0.00003 3.11944 D19 -0.02130 0.00000 0.00002 0.00004 0.00006 -0.02124 D20 1.79351 0.00000 0.00002 0.00003 0.00005 1.79356 D21 -0.32238 0.00000 0.00001 0.00005 0.00007 -0.32232 D22 -2.39700 0.00000 -0.00001 0.00007 0.00006 -2.39695 D23 -1.31833 -0.00000 0.00002 -0.00005 -0.00004 -1.31836 D24 2.84897 -0.00000 0.00000 -0.00003 -0.00002 2.84895 D25 0.77435 0.00000 -0.00002 -0.00001 -0.00003 0.77432 D26 0.01025 0.00000 -0.00001 -0.00002 -0.00003 0.01022 D27 -3.08614 0.00000 0.00001 -0.00002 -0.00001 -3.08615 D28 -0.01027 0.00000 0.00004 0.00000 0.00004 -0.01023 D29 3.14013 -0.00000 -0.00003 0.00000 -0.00002 3.14011 D30 1.12687 0.00000 -0.00015 0.00025 0.00010 1.12698 D31 -0.98091 0.00000 -0.00011 0.00023 0.00013 -0.98078 D32 -3.04415 -0.00000 -0.00009 0.00022 0.00014 -3.04402 D33 -3.06397 0.00000 -0.00012 0.00022 0.00010 -3.06387 D34 1.11144 0.00000 -0.00008 0.00020 0.00012 1.11156 D35 -0.95181 -0.00000 -0.00006 0.00019 0.00013 -0.95168 D36 -0.97891 -0.00000 -0.00013 0.00022 0.00008 -0.97882 D37 -3.08669 0.00000 -0.00009 0.00020 0.00010 -3.08658 D38 1.13325 -0.00000 -0.00007 0.00019 0.00011 1.13337 D39 -0.04261 0.00000 0.00003 -0.00001 0.00002 -0.04258 D40 -3.13072 0.00000 0.00004 -0.00001 0.00003 -3.13069 D41 1.99342 0.00000 -0.00000 0.00000 0.00000 1.99342 D42 -1.09469 0.00000 0.00001 -0.00000 0.00001 -1.09468 D43 -2.18491 0.00000 0.00004 -0.00001 0.00003 -2.18488 D44 1.01017 0.00000 0.00005 -0.00002 0.00004 1.01020 D45 0.12225 0.00000 0.00009 0.00004 0.00013 0.12239 D46 -3.01581 0.00000 0.00011 0.00002 0.00013 -3.01567 D47 -1.91514 0.00000 0.00005 0.00006 0.00011 -1.91503 D48 1.22998 0.00000 0.00007 0.00005 0.00011 1.23010 D49 2.26153 0.00000 0.00005 0.00006 0.00011 2.26164 D50 -0.87652 0.00000 0.00006 0.00004 0.00011 -0.87641 D51 -3.10999 0.00000 0.00005 -0.00000 0.00005 -3.10994 D52 -0.02666 0.00000 0.00003 0.00003 0.00006 -0.02660 D53 -0.01995 0.00000 0.00004 -0.00000 0.00004 -0.01991 D54 3.06337 0.00000 0.00002 0.00003 0.00005 3.06343 D55 0.05412 -0.00000 -0.00012 0.00005 -0.00007 0.05406 D56 -3.13050 -0.00000 -0.00008 -0.00001 -0.00009 -3.13059 D57 -3.03509 -0.00000 -0.00011 0.00005 -0.00006 -3.03515 D58 0.06346 -0.00000 -0.00007 -0.00001 -0.00008 0.06339 D59 -3.13821 0.00000 0.00001 0.00001 0.00002 -3.13819 D60 -0.05185 0.00000 -0.00001 0.00001 0.00001 -0.05185 D61 0.05952 -0.00000 0.00003 -0.00002 0.00001 0.05953 D62 -3.13731 -0.00000 0.00001 -0.00002 -0.00001 -3.13732 D63 -3.11667 -0.00000 -0.00002 -0.00001 -0.00003 -3.11670 D64 0.08242 -0.00000 -0.00002 -0.00001 -0.00003 0.08239 D65 0.08090 -0.00000 -0.00001 -0.00001 -0.00002 0.08088 D66 -3.00319 -0.00000 -0.00001 -0.00001 -0.00002 -3.00321 D67 -0.03726 0.00000 -0.00002 0.00000 -0.00002 -0.03728 D68 3.04410 -0.00000 -0.00002 -0.00000 -0.00002 3.04408 D69 3.06309 0.00000 0.00010 -0.00005 0.00005 3.06313 D70 -0.03451 0.00000 0.00006 0.00001 0.00007 -0.03444 D71 0.06720 -0.00000 0.00014 -0.00004 0.00010 0.06730 D72 -3.12585 -0.00000 0.00011 -0.00004 0.00007 -3.12578 D73 -3.07788 -0.00000 0.00012 -0.00002 0.00010 -3.07778 D74 0.01226 -0.00000 0.00009 -0.00002 0.00007 0.01233 D75 0.00555 -0.00000 -0.00004 0.00002 -0.00003 0.00552 D76 3.13779 -0.00000 0.00003 0.00001 0.00004 3.13783 D77 -3.12906 -0.00000 -0.00017 -0.00000 -0.00017 -3.12922 D78 0.00318 0.00000 -0.00010 -0.00001 -0.00010 0.00308 D79 -3.08985 -0.00000 -0.00130 -0.00006 -0.00137 -3.09121 D80 0.05180 -0.00000 -0.00128 -0.00007 -0.00134 0.05045 D81 0.06159 -0.00000 -0.00137 -0.00006 -0.00144 0.06015 D82 -3.07995 -0.00000 -0.00135 -0.00006 -0.00141 -3.08136 D83 -3.13933 -0.00000 -0.00002 -0.00000 -0.00002 -3.13935 D84 0.00680 -0.00000 -0.00012 -0.00001 -0.00013 0.00667 D85 0.00221 0.00000 -0.00005 -0.00000 -0.00005 0.00216 D86 -3.13484 -0.00000 -0.00015 -0.00000 -0.00015 -3.13500 D87 3.13953 0.00000 0.00002 0.00000 0.00002 3.13955 D88 -0.00103 0.00000 0.00001 0.00000 0.00001 -0.00102 D89 -0.00201 -0.00000 0.00005 -0.00000 0.00004 -0.00197 D90 3.14061 0.00000 0.00003 0.00000 0.00004 3.14065 D91 -0.00080 -0.00000 0.00002 0.00000 0.00002 -0.00079 D92 -3.14083 -0.00000 -0.00002 -0.00000 -0.00002 -3.14085 D93 3.13635 0.00000 0.00012 0.00001 0.00012 3.13647 D94 -0.00368 0.00000 0.00008 0.00000 0.00009 -0.00359 D95 -0.00083 0.00000 0.00001 0.00000 0.00001 -0.00082 D96 3.14134 0.00000 -0.00000 0.00000 -0.00000 3.14134 D97 3.13920 0.00000 0.00005 0.00000 0.00005 3.13925 D98 -0.00181 0.00000 0.00003 0.00000 0.00004 -0.00178 D99 0.00103 -0.00000 -0.00002 -0.00000 -0.00002 0.00101 D100 -3.14109 0.00000 -0.00000 0.00000 -0.00000 -3.14109 D101 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D102 -0.00008 -0.00000 0.00001 -0.00000 0.00001 -0.00007 D103 0.00041 0.00000 -0.00001 0.00000 -0.00001 0.00039 D104 3.14096 0.00000 -0.00000 0.00000 -0.00000 3.14096 D105 -3.14066 -0.00000 -0.00003 0.00000 -0.00003 -3.14068 D106 -0.00010 -0.00000 -0.00001 -0.00000 -0.00002 -0.00012 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.004599 0.000006 NO RMS Displacement 0.000756 0.000004 NO Predicted change in Energy=-6.140763D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177602 5.328275 7.730245 2 9 0 -0.352230 7.442315 1.384555 3 9 0 2.912693 10.178780 4.807781 4 8 0 2.684207 5.922039 5.015426 5 1 0 1.734753 5.731462 4.979394 6 7 0 5.245873 6.056320 1.647990 7 7 0 4.962242 8.134834 2.518578 8 7 0 4.760956 7.181894 3.473196 9 7 0 1.862069 7.714324 8.756436 10 7 0 -0.063877 9.165255 15.992649 11 6 0 5.248694 7.406998 1.450398 12 6 0 4.931910 5.954918 2.929757 13 6 0 4.390083 7.547306 4.825589 14 6 0 2.875183 7.325406 5.118232 15 6 0 1.984488 8.111869 4.085973 16 6 0 1.175484 7.414795 3.178330 17 6 0 0.427238 8.131943 2.251624 18 6 0 0.409366 9.531423 2.236039 19 6 0 1.239975 10.203299 3.114447 20 6 0 2.018862 9.507378 3.999066 21 6 0 2.520743 7.837762 6.465549 22 6 0 2.180166 7.113953 7.595851 23 6 0 1.751836 5.487028 9.368282 24 6 0 1.629454 6.833410 9.746983 25 6 0 1.267952 7.313285 11.095210 26 6 0 1.076730 6.424926 12.167184 27 6 0 0.734254 6.896549 13.427690 28 6 0 0.577031 8.276814 13.638410 29 6 0 0.767838 9.174253 12.573543 30 6 0 1.109769 8.692446 11.317482 31 6 0 0.223413 8.767401 14.937464 32 1 0 5.473496 7.865373 0.497144 33 1 0 4.817594 5.044138 3.498278 34 1 0 1.152234 6.333256 3.137827 35 1 0 -0.292807 10.037925 1.575796 36 1 0 2.522258 8.914246 6.592717 37 1 0 1.603917 4.608673 9.980149 38 1 0 1.197407 5.356433 12.029034 39 1 0 0.589314 6.204252 14.249233 40 1 0 0.646929 10.239332 12.736438 41 1 0 1.257488 9.379366 10.493003 42 1 0 4.642206 8.596198 4.961183 43 1 0 4.960206 6.938148 5.530840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.151015 0.000000 3 F 5.710390 5.465019 0.000000 4 O 2.824792 4.971360 4.267923 0.000000 5 H 2.815290 4.495041 4.603871 0.969062 0.000000 6 N 6.851144 5.773140 5.694092 4.233177 4.850953 7 N 6.541596 5.478066 3.690367 4.039822 4.716831 8 N 5.313389 5.529459 3.765437 2.877255 3.678355 9 N 2.616459 7.702062 4.771712 4.228871 4.267787 10 N 9.381576 14.712175 11.618455 11.771569 11.675522 11 C 7.293091 5.601422 4.940819 4.635852 5.254428 12 C 5.569882 5.702819 5.044325 3.066475 3.804307 13 C 4.272728 5.860143 3.017889 2.363798 3.220516 14 C 3.361215 4.936619 2.870458 1.420028 1.964819 15 C 4.589816 3.634036 2.377959 2.479686 2.554781 16 C 5.106637 2.356331 3.648646 2.807043 2.527889 17 C 6.398408 1.354609 4.111078 4.197165 3.861688 18 C 7.139987 2.381056 3.646857 5.091910 4.870560 19 C 6.778687 3.626386 2.380329 4.901909 4.870335 20 C 5.604624 4.089283 1.379758 3.785542 3.911433 21 C 2.831030 5.850373 2.895200 2.408230 2.694984 22 C 1.790730 6.715732 4.207505 2.886747 2.992578 23 C 1.699895 8.484700 6.645170 4.472796 4.395723 24 C 2.575486 8.615570 6.101960 4.932619 4.894413 25 C 4.011324 9.845734 7.102676 6.395711 6.334294 26 C 4.701168 10.924381 8.463036 7.347415 7.251083 27 C 6.083059 12.104355 9.477419 8.690118 8.586741 28 C 6.794271 12.317340 9.330209 9.183735 9.099324 29 C 6.343226 11.377505 8.118901 8.448343 8.393977 30 C 5.032513 10.117476 6.916353 7.061864 7.023489 31 C 8.221341 13.629695 10.575193 10.611241 10.519708 32 H 8.343713 5.908093 5.521879 5.654339 6.214687 33 H 4.995983 6.078336 5.630985 2.761121 3.488556 34 H 4.811618 2.562692 4.547088 2.457930 2.023080 35 H 8.133940 2.603324 4.554206 6.134671 5.851591 36 H 3.777823 6.128150 2.222045 3.386352 3.654188 37 H 2.430845 9.259605 7.713130 5.247897 5.126921 38 H 4.409213 10.957063 8.851199 7.191744 7.080029 39 H 6.766624 12.958367 10.504094 9.472667 9.352299 40 H 7.177980 11.734005 8.246269 9.077639 9.037477 41 H 4.989066 9.450248 5.974991 6.632683 6.628339 42 H 4.941791 6.250448 2.349322 3.314789 4.081706 43 H 3.895120 6.757799 3.900874 2.545250 3.487653 6 7 8 9 10 6 N 0.000000 7 N 2.271254 0.000000 8 N 2.198508 1.363783 0.000000 9 N 8.045441 6.978451 6.049765 0.000000 10 N 15.608593 14.417844 13.562797 7.627401 0.000000 11 C 1.365058 1.323937 2.092909 8.058652 15.581783 12 C 1.323549 2.218564 1.352783 6.816863 14.349331 13 C 3.612831 2.448439 1.449151 4.676570 12.130901 14 C 4.390140 3.430626 2.506568 3.796602 11.413854 15 C 4.561324 3.365156 2.991509 4.688950 12.127422 16 C 4.555816 3.910661 3.605108 5.628178 12.992572 17 C 5.281272 4.542856 4.601733 6.674259 13.788572 18 C 5.984475 4.770636 5.097762 6.922989 13.769617 19 C 5.949383 4.299870 4.653482 6.197906 12.985594 20 C 5.277401 3.569203 3.633662 5.086473 12.177886 21 C 5.814529 4.650565 3.795115 2.386892 9.960328 22 C 6.774526 5.878847 4.864297 1.344838 8.930274 23 C 8.493250 8.014738 6.832234 2.312434 7.791561 24 C 8.903709 8.065421 7.020552 1.345845 6.878461 25 C 10.327332 9.374505 8.385311 2.446154 5.402636 26 C 11.321265 10.541185 9.472695 3.729946 4.841960 27 C 12.642073 11.765116 10.741867 4.874559 3.516115 28 C 13.057520 11.954116 11.046975 5.079506 2.596639 29 C 12.212372 10.944210 10.135621 4.230726 3.518823 30 C 10.842306 9.621497 8.783266 2.842822 4.843364 31 C 14.463236 13.307343 12.431114 6.480685 1.163718 32 H 2.156138 2.102424 3.135560 9.015605 16.506450 33 H 2.152092 3.245480 2.138654 6.596457 14.032879 34 H 4.365110 4.259732 3.722302 5.829235 13.219138 35 H 6.821684 5.667992 6.107173 7.848835 14.445056 36 H 6.327413 4.812444 4.212390 2.560731 9.752426 37 H 9.207844 8.909950 7.676510 3.348012 7.726199 38 H 11.164497 10.599163 9.446352 4.087948 5.639877 39 H 13.434908 12.667199 11.596610 5.837040 3.497671 40 H 12.712260 11.289619 10.586822 4.867509 3.501686 41 H 10.255930 8.880626 8.147445 2.480634 5.660208 42 H 4.218132 2.506311 2.056322 4.786524 12.006844 43 H 3.991961 3.241263 2.081589 4.539314 11.817397 11 12 13 14 15 11 C 0.000000 12 C 2.096996 0.000000 13 C 3.485514 2.534453 0.000000 14 C 4.369579 3.301180 1.558782 0.000000 15 C 4.254191 3.831001 2.579273 1.573982 0.000000 16 C 4.424573 4.037793 3.614508 2.580734 1.401505 17 C 4.941047 5.048899 4.761432 3.854916 2.406298 18 C 5.343173 5.807412 5.146707 4.387915 2.813965 19 C 5.163157 5.631451 4.461556 3.869280 2.423271 20 C 4.619428 4.716911 3.185548 2.597465 1.398636 21 C 5.725296 4.675538 2.503651 1.484386 2.454605 22 C 6.875197 5.539665 3.570137 2.581929 3.654226 23 C 8.866069 7.196276 5.642796 4.764920 5.903109 24 C 9.069797 7.625780 5.687779 4.818634 5.814424 25 C 10.434438 9.052313 7.007897 6.189314 7.090879 26 C 11.542064 10.020647 8.132469 7.330280 8.305165 27 C 12.810005 11.345200 9.369349 8.591541 9.503039 28 C 13.081614 11.791158 9.630024 8.875816 9.656976 29 C 12.121288 10.986639 8.706228 7.964974 8.639892 30 C 10.776940 9.615444 7.363185 6.589096 7.307320 31 C 14.457009 13.200948 11.004535 10.272709 11.012991 32 H 1.081359 3.140185 4.473297 5.328907 5.011350 33 H 3.156386 1.079724 2.865374 3.406082 4.216972 34 H 4.558653 3.804258 3.847872 2.806228 2.180617 35 H 6.135612 6.767705 6.220434 5.471999 3.898302 36 H 6.012379 5.289738 2.912051 2.196150 2.686405 37 H 9.688739 7.911759 6.554981 5.712704 6.867206 38 H 11.511962 9.854011 8.178186 7.379090 8.444178 39 H 13.673573 12.126453 10.249620 9.479313 10.434432 40 H 12.512915 11.527717 9.156404 8.455361 9.008091 41 H 10.079120 9.079147 6.729723 5.976943 6.571538 42 H 3.756013 3.344694 1.087256 2.182188 2.839723 43 H 4.117409 2.780859 1.092471 2.160448 3.510008 16 17 18 19 20 16 C 0.000000 17 C 1.390309 0.000000 18 C 2.440279 1.399681 0.000000 19 C 2.789982 2.386529 1.383086 0.000000 20 C 2.400792 2.734711 2.387324 1.368766 0.000000 21 C 3.576931 4.714496 5.021469 4.297210 3.020438 22 C 4.540307 5.715752 6.140641 5.523676 4.323352 23 C 6.508761 7.706942 8.308323 7.849564 6.712898 24 C 6.609939 7.701423 8.073547 7.449723 6.351401 25 C 7.918071 8.921100 9.172907 8.487964 7.465466 26 C 9.043732 10.082364 10.427048 9.810952 8.781075 27 C 10.271935 11.248329 11.502224 10.842201 9.867401 28 C 10.512587 11.388692 11.472410 10.719357 9.823956 29 C 9.567231 10.380002 10.349882 9.526612 8.671661 30 C 8.239085 9.108776 9.146970 8.342027 7.419554 31 C 11.874899 12.703381 12.725742 11.953198 11.109445 32 H 5.085733 5.349204 5.607574 5.498989 5.185956 33 H 4.357448 5.510347 6.415719 6.289963 5.291900 34 H 1.082547 2.132194 3.404901 3.871108 3.401151 35 H 3.406583 2.146620 1.088813 2.178122 3.390801 36 H 3.964870 4.883257 4.881174 3.924827 2.707811 37 H 7.370388 8.574853 9.253737 8.863981 7.742277 38 H 9.086930 10.192858 10.674938 10.147107 9.076647 39 H 11.152305 12.152567 12.466727 11.849017 10.863710 40 H 9.980722 10.696760 10.526915 9.640316 8.874662 41 H 7.574346 8.376497 8.301800 7.424437 6.539671 42 H 4.073382 5.032216 5.120350 4.191465 2.939022 43 H 4.481698 5.720682 6.187967 5.508202 4.195090 21 22 23 24 25 21 C 0.000000 22 C 1.384729 0.000000 23 C 3.813532 2.443739 0.000000 24 C 3.545550 2.238159 1.403972 0.000000 25 C 4.824761 3.621793 2.559617 1.476036 0.000000 26 C 6.048960 4.752832 3.028080 2.515897 1.405302 27 C 7.249057 6.012343 4.415995 3.788532 2.428778 28 C 7.444509 6.358836 5.234220 4.281847 2.805997 29 C 6.493572 5.569284 4.983732 3.769798 2.428741 30 C 5.124704 4.181857 3.806092 2.488485 1.405885 31 C 8.826964 7.775735 6.641740 5.714750 4.238918 32 H 6.658932 7.861444 9.909811 10.069812 11.415358 33 H 4.678094 5.294362 6.637166 7.239616 8.686908 34 H 3.900012 4.641132 6.316185 6.645211 8.018341 35 H 6.055284 7.134864 9.252787 8.985115 10.023916 36 H 1.083970 2.089105 4.476955 3.882829 4.940526 37 H 4.860041 3.506190 1.080634 2.237069 2.944684 38 H 6.233825 4.869066 2.721038 2.752433 2.169395 39 H 8.184407 6.901149 5.068487 4.663475 3.411505 40 H 6.971568 6.208417 5.928717 4.637079 3.411898 41 H 4.493633 3.791691 4.081626 2.678954 2.152080 42 H 2.709049 3.898739 6.119125 5.923510 7.117425 43 H 2.762963 3.467535 5.208199 5.374079 6.688473 26 27 28 29 30 26 C 0.000000 27 C 1.388738 0.000000 28 C 2.417373 1.405082 0.000000 29 C 2.796309 2.432824 1.405612 0.000000 30 C 2.421721 2.796289 2.417284 1.388072 0.000000 31 C 3.726901 2.457736 1.432922 2.459685 3.727669 32 H 12.553735 13.805725 14.029879 13.026734 11.696405 33 H 9.542042 10.894875 11.456650 10.761915 9.391383 34 H 9.030137 10.313742 10.694415 9.861631 8.513187 35 H 11.274169 12.304084 12.221489 11.082479 9.933680 36 H 6.273830 7.347442 7.337030 6.238259 4.936368 37 H 2.891336 4.228029 5.281347 5.316883 4.325488 38 H 1.084124 2.131362 3.391693 3.880306 3.412180 39 H 2.149698 1.084074 2.160734 3.414779 3.880354 40 H 3.880525 3.414624 2.160999 1.084226 2.149537 41 H 3.400627 3.879502 3.401797 2.147202 1.083257 42 H 8.327874 9.478535 9.587592 8.561128 7.272546 43 H 7.706220 8.956597 9.313266 8.495633 7.168588 31 32 33 34 35 31 C 0.000000 32 H 15.391552 0.000000 33 H 12.877273 4.170897 0.000000 34 H 12.083841 5.290925 3.902129 0.000000 35 H 13.431862 6.255695 7.399328 4.272314 0.000000 36 H 8.656850 6.853171 5.460940 4.524902 5.861463 37 H 6.616327 10.747424 7.247896 7.070754 10.183688 38 H 4.587192 12.552458 9.272382 8.944819 11.550208 39 H 2.679044 14.687904 11.610653 11.126404 13.269936 40 H 2.681505 13.369059 11.389824 10.375263 11.201946 41 H 4.604025 10.953725 8.966311 7.961688 9.074894 42 H 10.912435 4.599216 3.845514 4.541523 6.155792 43 H 10.689619 5.144056 2.781892 4.537957 7.269466 36 37 38 39 40 36 H 0.000000 37 H 5.554818 0.000000 38 H 6.630747 2.218632 0.000000 39 H 8.348807 4.669087 2.453133 0.000000 40 H 6.558812 6.341709 4.964489 4.309726 0.000000 41 H 4.126525 4.810670 4.306621 4.963574 2.478976 42 H 2.693926 7.093770 8.503954 10.412263 8.894758 43 H 3.313026 6.040486 7.673786 9.780270 9.023459 41 42 43 41 H 0.000000 42 H 6.532282 0.000000 43 H 6.655278 1.781787 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): 0.3098934 0.0577947 0.0546331 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 2787.4133992650 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-56841.chk" B after Tr= 0.001179 -0.000636 0.000340 Rot= 1.000000 0.000011 -0.000003 -0.000043 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 213. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 948 578. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 213. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1970 1853. Error on total polarization charges = 0.00847 SCF Done: E(RB3LYP) = -1754.74508032 A.U. after 8 cycles NFock= 8 Conv=0.20D-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 -0.000006473 -0.000000908 0.000003693 2 9 -0.000001174 -0.000000316 -0.000000532 3 9 0.000003848 0.000000375 0.000002422 4 8 0.000000344 -0.000009185 -0.000000579 5 1 -0.000000267 0.000001500 0.000000789 6 7 0.000012815 -0.000003629 0.000001063 7 7 0.000005342 0.000001811 -0.000000550 8 7 0.000003856 -0.000001325 -0.000002433 9 7 -0.000000976 -0.000003022 0.000001003 10 7 -0.000000052 -0.000000528 -0.000000042 11 6 -0.000013525 0.000003062 0.000002085 12 6 -0.000010530 0.000000582 -0.000004889 13 6 -0.000000944 -0.000001759 0.000003098 14 6 -0.000012414 0.000018684 -0.000007999 15 6 0.000011108 -0.000012550 0.000009439 16 6 0.000001003 0.000004517 -0.000002272 17 6 -0.000001984 0.000005036 -0.000001274 18 6 -0.000001203 -0.000006147 -0.000000170 19 6 0.000002290 0.000005597 0.000004703 20 6 -0.000006714 -0.000000665 -0.000007458 21 6 0.000002172 -0.000006215 0.000003395 22 6 0.000007226 0.000004033 -0.000002624 23 6 0.000006032 -0.000002741 -0.000006421 24 6 -0.000003471 0.000005072 0.000004436 25 6 0.000000309 0.000000626 0.000000010 26 6 0.000001492 -0.000001020 -0.000003425 27 6 -0.000000373 0.000002501 0.000003011 28 6 0.000000259 -0.000002963 -0.000001406 29 6 0.000000298 0.000000993 0.000001402 30 6 0.000001872 -0.000003119 -0.000001392 31 6 0.000003238 0.000000085 0.000002425 32 1 -0.000000295 -0.000000470 -0.000000470 33 1 -0.000001395 0.000000485 0.000000595 34 1 -0.000001605 0.000000424 0.000001289 35 1 -0.000001060 0.000000077 -0.000000403 36 1 -0.000002389 0.000000702 -0.000000533 37 1 0.000000237 -0.000000850 0.000000079 38 1 0.000000223 -0.000000256 0.000000163 39 1 0.000000701 -0.000000369 0.000000093 40 1 0.000000895 -0.000000644 0.000000496 41 1 0.000000560 0.000000153 -0.000000042 42 1 0.000000270 0.000001338 -0.000001227 43 1 0.000000453 0.000001027 0.000000452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018684 RMS 0.000004243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010816 RMS 0.000001799 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= -5.56D-09 DEPred=-6.14D-09 R= 9.05D-01 Trust test= 9.05D-01 RLast= 2.92D-03 DXMaxT set to 1.19D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00054 0.00260 0.00432 0.00912 0.01094 Eigenvalues --- 0.01262 0.01463 0.01493 0.01624 0.01732 Eigenvalues --- 0.01751 0.01765 0.01948 0.02014 0.02018 Eigenvalues --- 0.02025 0.02083 0.02088 0.02126 0.02129 Eigenvalues --- 0.02133 0.02152 0.02159 0.02165 0.02206 Eigenvalues --- 0.02248 0.02300 0.02329 0.02416 0.02447 Eigenvalues --- 0.02454 0.03403 0.03711 0.04469 0.04818 Eigenvalues --- 0.05497 0.06383 0.06751 0.07259 0.07869 Eigenvalues --- 0.08133 0.08152 0.09550 0.12678 0.13422 Eigenvalues --- 0.15741 0.15840 0.15937 0.15986 0.15998 Eigenvalues --- 0.16003 0.16006 0.16010 0.16024 0.16114 Eigenvalues --- 0.16640 0.17705 0.20288 0.21689 0.22043 Eigenvalues --- 0.22909 0.23051 0.23435 0.23638 0.23809 Eigenvalues --- 0.23904 0.24075 0.24404 0.24918 0.25022 Eigenvalues --- 0.25038 0.25053 0.25407 0.25709 0.25788 Eigenvalues --- 0.26773 0.28060 0.31204 0.33062 0.33507 Eigenvalues --- 0.34430 0.34636 0.35010 0.35099 0.35308 Eigenvalues --- 0.35378 0.35395 0.35495 0.35576 0.35675 Eigenvalues --- 0.35910 0.35930 0.36313 0.37372 0.38892 Eigenvalues --- 0.39257 0.39991 0.40900 0.41229 0.41903 Eigenvalues --- 0.42828 0.43900 0.44599 0.44817 0.45279 Eigenvalues --- 0.45532 0.46041 0.46130 0.46484 0.48475 Eigenvalues --- 0.48822 0.50109 0.50625 0.50775 0.51615 Eigenvalues --- 0.52584 0.53372 0.54498 0.54782 0.54985 Eigenvalues --- 0.59060 0.64530 1.25718 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-3.13726568D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.25428 -0.25428 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00021227 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38399 0.00000 0.00001 0.00000 0.00001 3.38400 R2 3.21234 -0.00000 0.00001 -0.00001 -0.00001 3.21233 R3 2.55984 0.00000 -0.00000 0.00000 0.00000 2.55984 R4 2.60737 0.00000 0.00001 0.00002 0.00002 2.60739 R5 1.83126 -0.00000 -0.00000 -0.00000 -0.00001 1.83126 R6 2.68346 0.00001 -0.00000 0.00001 0.00001 2.68348 R7 2.57959 0.00000 -0.00000 0.00000 0.00000 2.57959 R8 2.50114 -0.00000 -0.00000 -0.00000 -0.00000 2.50114 R9 2.57718 -0.00000 0.00000 0.00000 0.00000 2.57718 R10 2.50188 -0.00000 0.00000 -0.00000 -0.00000 2.50188 R11 2.55639 -0.00000 0.00000 -0.00000 0.00000 2.55639 R12 2.73850 0.00000 -0.00000 0.00000 -0.00000 2.73850 R13 2.54138 0.00000 -0.00000 0.00000 0.00000 2.54138 R14 2.54328 -0.00000 0.00000 -0.00000 -0.00000 2.54328 R15 2.19911 -0.00000 0.00000 0.00000 0.00000 2.19911 R16 2.04347 -0.00000 -0.00000 -0.00000 -0.00000 2.04347 R17 2.04038 0.00000 -0.00000 0.00000 -0.00000 2.04038 R18 2.94567 0.00000 -0.00000 0.00000 0.00000 2.94567 R19 2.05462 0.00000 -0.00000 0.00000 -0.00000 2.05462 R20 2.06447 0.00000 -0.00000 -0.00000 -0.00000 2.06447 R21 2.97439 -0.00001 0.00001 -0.00004 -0.00003 2.97436 R22 2.80508 0.00000 0.00000 0.00001 0.00001 2.80509 R23 2.64846 0.00000 -0.00000 -0.00000 -0.00000 2.64846 R24 2.64304 0.00000 -0.00000 0.00000 0.00000 2.64304 R25 2.62730 0.00000 -0.00000 0.00000 0.00000 2.62730 R26 2.04572 -0.00000 -0.00000 -0.00000 -0.00000 2.04571 R27 2.64501 -0.00000 0.00001 -0.00001 -0.00000 2.64501 R28 2.61365 0.00000 -0.00000 0.00001 0.00001 2.61366 R29 2.05756 0.00000 -0.00000 0.00000 -0.00000 2.05756 R30 2.58659 -0.00000 -0.00001 -0.00000 -0.00001 2.58659 R31 2.61676 -0.00000 0.00000 -0.00001 -0.00001 2.61675 R32 2.04841 0.00000 -0.00000 0.00000 -0.00000 2.04841 R33 2.65312 0.00000 -0.00000 0.00001 0.00001 2.65313 R34 2.04210 0.00000 -0.00000 0.00000 -0.00000 2.04210 R35 2.78930 -0.00000 0.00001 -0.00000 0.00000 2.78931 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65674 -0.00000 0.00000 -0.00000 0.00000 2.65674 R38 2.62433 0.00000 -0.00000 0.00000 0.00000 2.62434 R39 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R40 2.65522 -0.00000 0.00000 -0.00000 -0.00000 2.65522 R41 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R42 2.65622 0.00000 0.00000 0.00000 0.00000 2.65622 R43 2.70783 0.00000 -0.00000 0.00000 -0.00000 2.70783 R44 2.62308 0.00000 -0.00000 0.00000 -0.00000 2.62307 R45 2.04889 -0.00000 -0.00000 -0.00000 -0.00000 2.04889 R46 2.04706 0.00000 -0.00000 0.00000 -0.00000 2.04706 A1 1.55035 0.00000 -0.00000 0.00000 0.00000 1.55035 A2 1.90584 -0.00000 0.00000 -0.00001 -0.00001 1.90584 A3 1.78900 -0.00000 0.00000 -0.00000 -0.00000 1.78900 A4 1.78498 -0.00000 0.00000 -0.00001 -0.00000 1.78498 A5 1.91125 0.00000 -0.00000 0.00000 0.00000 1.91126 A6 2.11159 -0.00000 -0.00000 -0.00000 -0.00001 2.11159 A7 2.26003 -0.00000 0.00001 -0.00000 0.00000 2.26003 A8 1.96475 0.00000 0.00000 0.00000 0.00001 1.96476 A9 2.01167 0.00000 -0.00000 0.00001 0.00000 2.01167 A10 2.15011 -0.00000 0.00000 -0.00000 -0.00000 2.15011 A11 2.12138 -0.00000 -0.00000 -0.00000 -0.00000 2.12138 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.21387 0.00000 0.00000 0.00001 0.00001 2.21388 A14 2.14145 -0.00000 -0.00000 -0.00001 -0.00001 2.14144 A15 1.96929 0.00000 0.00000 -0.00000 -0.00000 1.96929 A16 1.87580 -0.00000 0.00000 -0.00000 -0.00000 1.87580 A17 1.90529 0.00000 0.00000 0.00000 0.00001 1.90530 A18 1.91695 0.00000 -0.00000 0.00000 -0.00000 1.91695 A19 1.88242 -0.00000 -0.00000 -0.00000 -0.00000 1.88241 A20 1.91389 -0.00000 -0.00000 -0.00000 -0.00000 1.91388 A21 1.83153 0.00000 -0.00000 -0.00001 -0.00002 1.83152 A22 1.95004 -0.00000 -0.00000 0.00001 0.00001 1.95004 A23 1.95488 -0.00000 0.00000 -0.00001 -0.00001 1.95488 A24 1.93446 -0.00000 -0.00000 0.00000 0.00000 1.93447 A25 1.93192 -0.00000 0.00001 -0.00002 -0.00001 1.93191 A26 1.86260 0.00000 -0.00001 0.00003 0.00002 1.86262 A27 2.09770 0.00000 -0.00000 0.00002 0.00001 2.09771 A28 2.12397 -0.00000 0.00000 -0.00000 -0.00000 2.12397 A29 2.06032 -0.00000 0.00000 -0.00001 -0.00001 2.06031 A30 2.07805 0.00000 -0.00000 0.00000 0.00000 2.07805 A31 2.13358 -0.00000 -0.00001 -0.00000 -0.00001 2.13356 A32 2.07013 -0.00000 0.00001 0.00000 0.00001 2.07015 A33 2.06432 -0.00000 0.00000 -0.00000 0.00000 2.06432 A34 2.08811 0.00000 -0.00000 0.00000 0.00000 2.08812 A35 2.12944 -0.00000 -0.00000 0.00000 -0.00000 2.12944 A36 2.06119 0.00000 -0.00000 0.00001 0.00001 2.06120 A37 2.07157 -0.00000 -0.00000 -0.00001 -0.00001 2.07156 A38 2.14890 0.00000 0.00000 0.00000 0.00000 2.14890 A39 2.10043 -0.00000 0.00000 -0.00002 -0.00002 2.10041 A40 2.05445 -0.00000 0.00000 -0.00002 -0.00002 2.05444 A41 2.09444 0.00000 0.00000 -0.00001 -0.00000 2.09444 A42 2.13349 0.00000 -0.00000 0.00002 0.00002 2.13351 A43 2.23852 0.00000 -0.00000 -0.00000 -0.00000 2.23851 A44 2.03636 -0.00000 -0.00000 -0.00000 -0.00001 2.03636 A45 2.00830 -0.00000 0.00000 0.00000 0.00001 2.00831 A46 1.96066 -0.00000 -0.00000 -0.00001 -0.00001 1.96065 A47 2.19302 -0.00000 -0.00000 0.00000 0.00000 2.19302 A48 2.12852 0.00000 0.00000 0.00001 0.00001 2.12852 A49 1.95122 0.00000 -0.00000 0.00000 0.00000 1.95122 A50 2.09900 -0.00000 -0.00001 -0.00000 -0.00001 2.09899 A51 2.23295 -0.00000 0.00001 -0.00000 0.00000 2.23295 A52 1.99775 -0.00000 0.00000 -0.00001 -0.00000 1.99775 A53 2.09648 0.00000 -0.00000 0.00001 0.00000 2.09648 A54 2.18891 0.00000 0.00000 -0.00000 0.00000 2.18892 A55 2.12300 0.00000 0.00001 0.00000 0.00001 2.12301 A56 2.08392 -0.00000 -0.00000 -0.00000 -0.00001 2.08391 A57 2.07627 0.00000 -0.00000 0.00000 -0.00000 2.07627 A58 2.10743 -0.00000 0.00000 -0.00000 0.00000 2.10743 A59 2.10678 0.00000 0.00000 0.00000 0.00001 2.10678 A60 2.06897 -0.00000 -0.00001 -0.00000 -0.00001 2.06896 A61 2.09131 -0.00000 0.00000 -0.00000 -0.00000 2.09131 A62 2.09896 0.00000 -0.00000 -0.00000 -0.00000 2.09896 A63 2.09291 -0.00000 0.00000 0.00000 0.00000 2.09291 A64 2.09254 -0.00000 -0.00000 0.00000 0.00000 2.09254 A65 2.09427 -0.00000 -0.00000 -0.00000 -0.00000 2.09427 A66 2.09638 0.00000 0.00000 -0.00000 0.00000 2.09638 A67 2.09134 -0.00000 -0.00000 -0.00000 -0.00000 2.09134 A68 2.09236 -0.00000 0.00000 0.00000 0.00000 2.09236 A69 2.09948 0.00000 -0.00000 0.00000 0.00000 2.09948 A70 2.10748 0.00000 0.00000 0.00000 0.00000 2.10748 A71 2.07875 0.00000 -0.00000 0.00000 -0.00000 2.07875 A72 2.09695 -0.00000 -0.00000 -0.00000 -0.00000 2.09695 A73 3.14108 0.00000 -0.00000 0.00000 -0.00000 3.14108 A74 3.14148 -0.00000 0.00001 -0.00002 -0.00001 3.14147 D1 -0.00596 -0.00000 0.00000 -0.00004 -0.00004 -0.00599 D2 3.08841 -0.00000 -0.00000 -0.00002 -0.00002 3.08839 D3 0.00028 0.00000 0.00000 0.00004 0.00004 0.00032 D4 3.13563 0.00000 0.00003 0.00001 0.00005 3.13567 D5 -2.91153 -0.00000 -0.00008 -0.00003 -0.00010 -2.91164 D6 -0.81409 -0.00000 -0.00008 -0.00003 -0.00011 -0.81419 D7 1.27465 0.00000 -0.00009 0.00001 -0.00008 1.27457 D8 0.00237 0.00001 -0.00002 0.00011 0.00009 0.00246 D9 3.13690 0.00000 -0.00000 0.00003 0.00003 3.13692 D10 -0.00422 -0.00001 0.00003 -0.00013 -0.00011 -0.00433 D11 3.13641 -0.00000 0.00000 -0.00002 -0.00001 3.13639 D12 -0.00305 0.00000 0.00001 -0.00005 -0.00004 -0.00309 D13 -3.12035 0.00000 -0.00001 -0.00003 -0.00004 -3.12039 D14 0.00041 -0.00000 0.00000 -0.00004 -0.00003 0.00037 D15 -3.13425 0.00000 -0.00001 0.00004 0.00003 -3.13422 D16 0.00483 0.00000 -0.00003 0.00012 0.00010 0.00493 D17 -3.13585 -0.00000 -0.00000 0.00001 0.00001 -3.13584 D18 3.11944 0.00000 -0.00001 0.00010 0.00009 3.11953 D19 -0.02124 -0.00000 0.00002 -0.00001 0.00000 -0.02124 D20 1.79356 0.00000 0.00001 0.00004 0.00005 1.79361 D21 -0.32232 0.00000 0.00002 0.00004 0.00006 -0.32226 D22 -2.39695 0.00000 0.00001 0.00004 0.00005 -2.39689 D23 -1.31836 0.00000 -0.00001 0.00007 0.00006 -1.31830 D24 2.84895 0.00000 -0.00001 0.00007 0.00006 2.84901 D25 0.77432 0.00000 -0.00001 0.00007 0.00006 0.77438 D26 0.01022 0.00000 -0.00001 0.00003 0.00002 0.01024 D27 -3.08615 0.00000 -0.00000 0.00001 0.00001 -3.08614 D28 -0.01023 0.00000 0.00001 -0.00000 0.00001 -0.01023 D29 3.14011 -0.00000 -0.00001 -0.00002 -0.00002 3.14009 D30 1.12698 0.00000 0.00003 -0.00011 -0.00008 1.12689 D31 -0.98078 0.00000 0.00003 -0.00011 -0.00008 -0.98087 D32 -3.04402 -0.00000 0.00003 -0.00014 -0.00011 -3.04413 D33 -3.06387 0.00000 0.00002 -0.00011 -0.00009 -3.06396 D34 1.11156 0.00000 0.00003 -0.00012 -0.00009 1.11147 D35 -0.95168 -0.00000 0.00003 -0.00014 -0.00011 -0.95179 D36 -0.97882 0.00000 0.00002 -0.00011 -0.00009 -0.97891 D37 -3.08658 0.00000 0.00003 -0.00012 -0.00009 -3.08667 D38 1.13337 -0.00000 0.00003 -0.00014 -0.00012 1.13325 D39 -0.04258 0.00000 0.00001 -0.00000 0.00000 -0.04258 D40 -3.13069 0.00000 0.00001 0.00000 0.00001 -3.13068 D41 1.99342 0.00000 0.00000 -0.00001 -0.00001 1.99341 D42 -1.09468 0.00000 0.00000 -0.00000 -0.00000 -1.09468 D43 -2.18488 -0.00000 0.00001 -0.00001 -0.00000 -2.18488 D44 1.01020 -0.00000 0.00001 -0.00001 0.00000 1.01021 D45 0.12239 -0.00000 0.00003 0.00006 0.00010 0.12248 D46 -3.01567 -0.00000 0.00003 0.00004 0.00007 -3.01560 D47 -1.91503 0.00000 0.00003 0.00010 0.00013 -1.91490 D48 1.23010 0.00000 0.00003 0.00007 0.00010 1.23020 D49 2.26164 0.00000 0.00003 0.00008 0.00011 2.26176 D50 -0.87641 0.00000 0.00003 0.00006 0.00009 -0.87632 D51 -3.10994 -0.00000 0.00001 -0.00000 0.00001 -3.10993 D52 -0.02660 0.00000 0.00002 0.00003 0.00004 -0.02656 D53 -0.01991 -0.00000 0.00001 -0.00001 0.00000 -0.01991 D54 3.06343 0.00000 0.00001 0.00002 0.00004 3.06346 D55 0.05406 0.00000 -0.00002 0.00002 -0.00000 0.05406 D56 -3.13059 0.00000 -0.00002 -0.00000 -0.00002 -3.13061 D57 -3.03515 0.00000 -0.00001 0.00002 0.00001 -3.03514 D58 0.06339 0.00000 -0.00002 0.00000 -0.00002 0.06337 D59 -3.13819 0.00000 0.00001 0.00000 0.00001 -3.13818 D60 -0.05185 0.00000 0.00000 0.00001 0.00001 -0.05184 D61 0.05953 -0.00000 0.00000 -0.00002 -0.00002 0.05951 D62 -3.13732 -0.00000 -0.00000 -0.00002 -0.00002 -3.13734 D63 -3.11670 0.00000 -0.00001 0.00000 -0.00001 -3.11671 D64 0.08239 -0.00000 -0.00001 -0.00001 -0.00002 0.08237 D65 0.08088 0.00000 -0.00000 -0.00000 -0.00001 0.08087 D66 -3.00321 -0.00000 -0.00000 -0.00002 -0.00002 -3.00323 D67 -0.03728 -0.00000 -0.00000 -0.00000 -0.00001 -0.03729 D68 3.04408 0.00000 -0.00000 0.00001 0.00001 3.04409 D69 3.06313 -0.00000 0.00001 -0.00002 -0.00000 3.06313 D70 -0.03444 -0.00000 0.00002 0.00000 0.00002 -0.03442 D71 0.06730 -0.00000 0.00003 -0.00007 -0.00005 0.06725 D72 -3.12578 -0.00000 0.00002 -0.00005 -0.00003 -3.12580 D73 -3.07778 -0.00000 0.00003 -0.00005 -0.00003 -3.07780 D74 0.01233 -0.00000 0.00002 -0.00002 -0.00001 0.01232 D75 0.00552 -0.00000 -0.00001 -0.00003 -0.00004 0.00549 D76 3.13783 -0.00000 0.00001 -0.00002 -0.00001 3.13782 D77 -3.12922 -0.00000 -0.00004 -0.00000 -0.00004 -3.12927 D78 0.00308 0.00000 -0.00003 0.00001 -0.00001 0.00306 D79 -3.09121 -0.00000 -0.00035 -0.00001 -0.00036 -3.09158 D80 0.05045 -0.00000 -0.00034 -0.00002 -0.00036 0.05009 D81 0.06015 -0.00000 -0.00037 -0.00003 -0.00039 0.05976 D82 -3.08136 -0.00000 -0.00036 -0.00003 -0.00039 -3.08176 D83 -3.13935 -0.00000 -0.00001 -0.00000 -0.00001 -3.13936 D84 0.00667 -0.00000 -0.00003 -0.00000 -0.00004 0.00663 D85 0.00216 0.00000 -0.00001 0.00000 -0.00001 0.00215 D86 -3.13500 -0.00000 -0.00004 -0.00000 -0.00004 -3.13504 D87 3.13955 0.00000 0.00001 0.00000 0.00001 3.13956 D88 -0.00102 0.00000 0.00000 0.00000 0.00001 -0.00101 D89 -0.00197 -0.00000 0.00001 -0.00000 0.00001 -0.00195 D90 3.14065 0.00000 0.00001 -0.00000 0.00001 3.14066 D91 -0.00079 -0.00000 0.00000 -0.00000 0.00000 -0.00078 D92 -3.14085 -0.00000 -0.00000 -0.00000 -0.00001 -3.14085 D93 3.13647 -0.00000 0.00003 0.00000 0.00003 3.13650 D94 -0.00359 0.00000 0.00002 0.00000 0.00002 -0.00357 D95 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00081 D96 3.14134 0.00000 -0.00000 0.00000 0.00000 3.14134 D97 3.13925 0.00000 0.00001 0.00000 0.00001 3.13926 D98 -0.00178 0.00000 0.00001 0.00000 0.00001 -0.00176 D99 0.00101 -0.00000 -0.00000 -0.00000 -0.00001 0.00101 D100 -3.14109 -0.00000 -0.00000 0.00000 -0.00000 -3.14110 D101 -3.14115 -0.00000 -0.00000 -0.00000 -0.00000 -3.14115 D102 -0.00007 -0.00000 0.00000 -0.00000 0.00000 -0.00007 D103 0.00039 0.00000 -0.00000 0.00000 -0.00000 0.00039 D104 3.14096 0.00000 -0.00000 0.00000 -0.00000 3.14096 D105 -3.14068 -0.00000 -0.00001 -0.00000 -0.00001 -3.14069 D106 -0.00012 -0.00000 -0.00000 -0.00000 -0.00000 -0.00012 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001059 0.000006 NO RMS Displacement 0.000212 0.000004 NO Predicted change in Energy=-3.001305D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177736 5.328321 7.730242 2 9 0 -0.352188 7.442234 1.384375 3 9 0 2.912482 10.178842 4.807731 4 8 0 2.684163 5.922112 5.015398 5 1 0 1.734721 5.731481 4.979422 6 7 0 5.246083 6.056216 1.648221 7 7 0 4.962272 8.134797 2.518597 8 7 0 4.760927 7.181931 3.473276 9 7 0 1.861960 7.714343 8.756419 10 7 0 -0.063774 9.165169 15.992707 11 6 0 5.248843 7.406879 1.450507 12 6 0 4.931921 5.954911 2.929944 13 6 0 4.389961 7.547453 4.825613 14 6 0 2.875057 7.325498 5.118195 15 6 0 1.984379 8.111896 4.085898 16 6 0 1.175446 7.414788 3.178220 17 6 0 0.427219 8.131900 2.251469 18 6 0 0.409309 9.531378 2.235862 19 6 0 1.239851 10.203303 3.114303 20 6 0 2.018697 9.507407 3.998971 21 6 0 2.520557 7.837837 6.465510 22 6 0 2.180102 7.114004 7.595829 23 6 0 1.752047 5.487044 9.368297 24 6 0 1.629490 6.833417 9.746985 25 6 0 1.267992 7.313265 11.095225 26 6 0 1.076498 6.424871 12.167120 27 6 0 0.734041 6.896477 13.427639 28 6 0 0.577107 8.276762 13.638448 29 6 0 0.768176 9.174236 12.573657 30 6 0 1.110086 8.692444 11.317586 31 6 0 0.223511 8.767330 14.937515 32 1 0 5.473744 7.865180 0.497242 33 1 0 4.817561 5.044180 3.498534 34 1 0 1.152225 6.333248 3.137757 35 1 0 -0.292837 10.037842 1.575560 36 1 0 2.521938 8.914323 6.592651 37 1 0 1.604302 4.608675 9.980187 38 1 0 1.196919 5.356360 12.028902 39 1 0 0.588886 6.204152 14.249120 40 1 0 0.647490 10.239329 12.736620 41 1 0 1.258006 9.379390 10.493166 42 1 0 4.642017 8.596373 4.961115 43 1 0 4.960074 6.938401 5.530961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.151166 0.000000 3 F 5.710383 5.465021 0.000000 4 O 2.824789 4.971371 4.267904 0.000000 5 H 2.815281 4.495135 4.603870 0.969058 0.000000 6 N 6.850954 5.773327 5.694229 4.233120 4.850981 7 N 6.541498 5.478101 3.690514 4.039774 4.716850 8 N 5.313239 5.529486 3.765501 2.877192 3.678343 9 N 2.616459 7.702177 4.771738 4.228870 4.267743 10 N 9.381583 14.712412 11.618491 11.771571 11.675497 11 C 7.292954 5.601533 4.940983 4.635792 5.254451 12 C 5.569651 5.702870 5.044384 3.066367 3.804256 13 C 4.272629 5.860134 3.017858 2.363789 3.220514 14 C 3.361214 4.936614 2.870429 1.420035 1.964819 15 C 4.589872 3.634037 2.377958 2.479682 2.554817 16 C 5.106744 2.356332 3.648643 2.807050 2.527971 17 C 6.398540 1.354610 4.111080 4.197173 3.861774 18 C 7.140115 2.381057 3.646861 5.091914 4.870633 19 C 6.778788 3.626395 2.380334 4.901918 4.870396 20 C 5.604680 4.089273 1.379771 3.785539 3.911463 21 C 2.831033 5.850393 2.895192 2.408234 2.694945 22 C 1.790736 6.715831 4.207505 2.886746 2.992543 23 C 1.699890 8.484904 6.645174 4.472790 4.395711 24 C 2.575488 8.615739 6.101980 4.932618 4.894383 25 C 4.011327 9.845925 7.102708 6.395713 6.334266 26 C 4.701173 10.924458 8.463082 7.347413 7.251003 27 C 6.083066 12.104460 9.477465 8.690118 8.586672 28 C 6.794278 12.317562 9.330244 9.183738 9.099299 29 C 6.343232 11.377833 8.118922 8.448349 8.393997 30 C 5.032517 10.117804 6.916373 7.061871 7.023517 31 C 8.221347 13.629927 10.575228 10.611242 10.519683 32 H 8.343598 5.908246 5.522084 5.654292 6.214733 33 H 4.995675 6.078375 5.630992 2.760983 3.488454 34 H 4.811702 2.562705 4.547077 2.457927 2.023155 35 H 8.134091 2.603316 4.554216 6.134676 5.851668 36 H 3.777830 6.128115 2.222042 3.386351 3.654135 37 H 2.430836 9.259854 7.713131 5.247889 5.126924 38 H 4.409225 10.957033 8.851260 7.191745 7.079909 39 H 6.766630 12.958400 10.504146 9.472663 9.352200 40 H 7.177985 11.734418 8.246279 9.077646 9.037526 41 H 4.989069 9.450681 5.974996 6.632694 6.628413 42 H 4.941752 6.250375 2.349261 3.314786 4.081704 43 H 3.894946 6.757822 3.900789 2.545274 3.487657 6 7 8 9 10 6 N 0.000000 7 N 2.271256 0.000000 8 N 2.198508 1.363784 0.000000 9 N 8.045381 6.978477 6.049717 0.000000 10 N 15.608474 14.417852 13.562711 7.627399 0.000000 11 C 1.365060 1.323935 2.092907 8.058651 15.581754 12 C 1.323547 2.218565 1.352784 6.816749 14.349163 13 C 3.612832 2.448435 1.449151 4.676524 12.130818 14 C 4.390167 3.430648 2.506567 3.796609 11.413857 15 C 4.561447 3.365234 2.991548 4.689008 12.127507 16 C 4.555952 3.910699 3.605129 5.628262 12.992712 17 C 5.281460 4.542914 4.601769 6.674369 13.788776 18 C 5.984685 4.770728 5.097811 6.923111 13.769848 19 C 5.949590 4.300000 4.653550 6.198016 12.985779 20 C 5.277572 3.569341 3.633733 5.086546 12.177993 21 C 5.814545 4.650621 3.795120 2.386894 9.960325 22 C 6.774452 5.878841 4.864228 1.344839 8.930276 23 C 8.493046 8.014645 6.832077 2.312431 7.791573 24 C 8.903581 8.065396 7.020455 1.345843 6.878463 25 C 10.327210 9.374496 8.385223 2.446156 5.402636 26 C 11.321157 10.541209 9.472649 3.729957 4.841959 27 C 12.641964 11.765142 10.741817 4.874567 3.516112 28 C 13.057401 11.954117 11.046888 5.079505 2.596639 29 C 12.212242 10.944182 10.135496 4.230716 3.518824 30 C 10.842176 9.621461 8.783136 2.842810 4.843364 31 C 14.463115 13.307346 12.431026 6.480682 1.163718 32 H 2.156139 2.102421 3.135557 9.015639 16.506469 33 H 2.152094 3.245479 2.138650 6.596264 14.032617 34 H 4.365219 4.259742 3.722307 5.829280 13.219235 35 H 6.821895 5.668074 6.107216 7.848983 14.445351 36 H 6.327491 4.812568 4.212453 2.560745 9.752429 37 H 9.207584 8.909816 7.676315 3.348010 7.726222 38 H 11.164411 10.599222 9.446354 4.087972 5.639869 39 H 13.434806 12.667243 11.596585 5.837050 3.497668 40 H 12.712123 11.289570 10.586670 4.867493 3.501689 41 H 10.255793 8.880560 8.147277 2.480611 5.660208 42 H 4.218123 2.506294 2.056320 4.786546 12.006832 43 H 3.991957 3.241251 2.081594 4.539161 11.817177 11 12 13 14 15 11 C 0.000000 12 C 2.096994 0.000000 13 C 3.485510 2.534457 0.000000 14 C 4.369602 3.301157 1.558782 0.000000 15 C 4.254299 3.831033 2.579263 1.573965 0.000000 16 C 4.424660 4.037819 3.614500 2.580727 1.401503 17 C 4.941179 5.048955 4.761419 3.854908 2.406299 18 C 5.343348 5.807485 5.146684 4.387900 2.813967 19 C 5.163354 5.631536 4.461536 3.869269 2.423283 20 C 4.619603 4.716982 3.185537 2.597449 1.398636 21 C 5.725340 4.675501 2.503648 1.484392 2.454617 22 C 6.875168 5.539538 3.570077 2.581929 3.654273 23 C 8.865932 7.196033 5.642682 4.764917 5.903183 24 C 9.069736 7.625606 5.687701 4.818638 5.814495 25 C 10.434392 9.052144 7.007822 6.189321 7.090958 26 C 11.542036 10.020507 8.132463 7.330299 8.305207 27 C 12.809982 11.345058 9.369332 8.591558 9.503090 28 C 13.081580 11.790990 9.629943 8.875820 9.657060 29 C 12.121238 10.986447 8.706086 7.964967 8.640010 30 C 10.776884 9.615250 7.363035 6.589090 7.307444 31 C 14.456976 13.200779 11.004451 10.272712 11.013075 32 H 1.081358 3.140182 4.473291 5.328944 5.011486 33 H 3.156385 1.079724 2.865372 3.406029 4.216965 34 H 4.558703 3.804264 3.847868 2.806216 2.180606 35 H 6.135782 6.767774 6.220408 5.471986 3.898305 36 H 6.012491 5.289760 2.912090 2.196151 2.686386 37 H 9.688553 7.911467 6.554841 5.712697 6.867289 38 H 11.511957 9.853909 8.178250 7.379127 8.444192 39 H 13.673560 12.126327 10.249639 9.479334 10.434460 40 H 12.512856 11.527509 9.156217 8.455345 9.008231 41 H 10.079050 9.078933 6.729508 5.976925 6.571700 42 H 3.755996 3.344700 1.087256 2.182188 2.839676 43 H 4.117398 2.780887 1.092470 2.160444 3.509994 16 17 18 19 20 16 C 0.000000 17 C 1.390309 0.000000 18 C 2.440279 1.399681 0.000000 19 C 2.789991 2.386539 1.383092 0.000000 20 C 2.400783 2.734700 2.387312 1.368762 0.000000 21 C 3.576949 4.714517 5.021491 4.297234 3.020453 22 C 4.540382 5.715845 6.140737 5.523759 4.323403 23 C 6.508895 7.707118 8.308503 7.849706 6.712978 24 C 6.610054 7.701575 8.073710 7.449860 6.351485 25 C 7.918197 8.921271 9.173095 8.488123 7.465563 26 C 9.043785 10.082443 10.427148 9.811052 8.781140 27 C 10.272004 11.248430 11.502349 10.842317 9.867475 28 C 10.512724 11.388887 11.472628 10.719534 9.824061 29 C 9.567432 10.380283 10.350186 9.526848 8.671796 30 C 8.239293 9.109061 9.147273 8.342264 7.419694 31 C 11.875039 12.703583 12.725968 11.953380 11.109551 32 H 5.085849 5.349380 5.607808 5.499243 5.186171 33 H 4.357452 5.510380 6.415760 6.290007 5.291925 34 H 1.082546 2.132202 3.404905 3.871118 3.401139 35 H 3.406580 2.146614 1.088813 2.178128 3.390793 36 H 3.964844 4.883226 4.881145 3.924808 2.707799 37 H 7.370545 8.575063 9.253949 8.864143 7.742366 38 H 9.086922 10.192853 10.674959 10.147156 9.076690 39 H 11.152332 12.152611 12.466798 11.849097 10.863765 40 H 9.980970 10.697110 10.527290 9.640600 8.874819 41 H 7.574622 8.376873 8.302195 7.424740 6.539847 42 H 4.073324 5.032140 5.120259 4.191380 2.938964 43 H 4.481712 5.720689 6.187946 5.508165 4.195055 21 22 23 24 25 21 C 0.000000 22 C 1.384726 0.000000 23 C 3.813530 2.443742 0.000000 24 C 3.545552 2.238163 1.403975 0.000000 25 C 4.824766 3.621799 2.559624 1.476038 0.000000 26 C 6.048979 4.752847 3.028085 2.515903 1.405302 27 C 7.249072 6.012356 4.416004 3.788538 2.428779 28 C 7.444508 6.358840 5.234233 4.281850 2.805999 29 C 6.493556 5.569279 4.983746 3.769798 2.428743 30 C 5.124688 4.181852 3.806104 2.488483 1.405885 31 C 8.826961 7.775737 6.641753 5.714752 4.238918 32 H 6.659000 7.861443 9.909702 10.069785 11.415350 33 H 4.678001 5.294165 6.636838 7.239358 8.686651 34 H 3.900008 4.641176 6.316287 6.645287 8.018425 35 H 6.055313 7.134977 9.253003 8.985314 10.024148 36 H 1.083969 2.089107 4.476962 3.882841 4.940541 37 H 4.860038 3.506192 1.080634 2.237073 2.944694 38 H 6.233866 4.869096 2.721041 2.752447 2.169397 39 H 8.184428 6.901165 5.068492 4.663481 3.411505 40 H 6.971539 6.208405 5.928731 4.637076 3.411898 41 H 4.493599 3.791675 4.081638 2.678948 2.152080 42 H 2.709090 3.898738 6.119077 5.923502 7.117423 43 H 2.762899 3.467386 5.207977 5.373888 6.688276 26 27 28 29 30 26 C 0.000000 27 C 1.388739 0.000000 28 C 2.417374 1.405081 0.000000 29 C 2.796310 2.432825 1.405613 0.000000 30 C 2.421720 2.796289 2.417284 1.388071 0.000000 31 C 3.726900 2.457733 1.432920 2.459686 3.727668 32 H 12.553738 13.805736 14.029888 13.026734 11.696398 33 H 9.541815 10.894644 11.456391 10.761633 9.391100 34 H 9.030146 10.313766 10.694509 9.861791 8.513353 35 H 11.274298 12.304245 12.221763 11.082857 9.934051 36 H 6.273865 7.347471 7.337037 6.238242 4.936351 37 H 2.891336 4.228040 5.281369 5.316911 4.325512 38 H 1.084122 2.131357 3.391689 3.880304 3.412180 39 H 2.149698 1.084073 2.160733 3.414780 3.880353 40 H 3.880525 3.414624 2.161000 1.084225 2.149536 41 H 3.400626 3.879501 3.401796 2.147200 1.083256 42 H 8.327956 9.478605 9.587583 8.561038 7.272447 43 H 7.706133 8.956486 9.313053 8.495325 7.168271 31 32 33 34 35 31 C 0.000000 32 H 15.391566 0.000000 33 H 12.877011 4.170896 0.000000 34 H 12.083937 5.290998 3.902121 0.000000 35 H 13.432150 6.255931 7.399369 4.272315 0.000000 36 H 8.656854 6.853311 5.460902 4.524860 5.861439 37 H 6.616350 10.747263 7.247518 7.070882 10.183945 38 H 4.587185 12.552474 9.272199 8.944762 11.550239 39 H 2.679042 14.687920 11.610440 11.126383 13.270032 40 H 2.681507 13.369057 11.389525 10.375470 11.202414 41 H 4.604024 10.953710 8.966010 7.961922 9.075372 42 H 10.912422 4.599193 3.845521 4.541477 6.155696 43 H 10.689399 5.144036 2.781931 4.537990 7.269444 36 37 38 39 40 36 H 0.000000 37 H 5.554823 0.000000 38 H 6.630807 2.218609 0.000000 39 H 8.348846 4.669090 2.453125 0.000000 40 H 6.558776 6.341741 4.964487 4.309727 0.000000 41 H 4.126478 4.810695 4.306622 4.963572 2.478974 42 H 2.694018 7.093696 8.504116 10.412378 8.894606 43 H 3.312999 6.040235 7.673815 9.780220 9.023083 41 42 43 41 H 0.000000 42 H 6.532092 0.000000 43 H 6.654864 1.781785 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): 0.3098879 0.0577944 0.0546327 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 2787.4084712994 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-56841.chk" B after Tr= 0.000198 -0.000100 0.000036 Rot= 1.000000 0.000001 -0.000001 -0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 948 578. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 79. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2929 232. Error on total polarization charges = 0.00847 SCF Done: E(RB3LYP) = -1754.74508033 A.U. after 6 cycles NFock= 6 Conv=0.99D-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 -0.000003109 0.000000034 0.000002993 2 9 -0.000000997 0.000000011 -0.000000586 3 9 -0.000000451 -0.000000664 0.000000091 4 8 0.000001901 -0.000005828 0.000000912 5 1 -0.000003578 0.000000578 -0.000000101 6 7 -0.000001794 -0.000002299 -0.000003750 7 7 0.000005831 0.000001002 -0.000000500 8 7 -0.000003838 -0.000001133 -0.000003879 9 7 0.000000028 -0.000001202 0.000001064 10 7 0.000000789 -0.000000917 -0.000001014 11 6 -0.000004305 0.000002739 0.000002687 12 6 0.000003859 0.000001547 0.000001443 13 6 -0.000002496 -0.000001386 0.000003360 14 6 -0.000010896 0.000013632 -0.000004950 15 6 0.000008305 -0.000009892 0.000006424 16 6 0.000000294 0.000003001 -0.000000731 17 6 -0.000001020 0.000005433 0.000000200 18 6 -0.000000855 -0.000005355 -0.000000366 19 6 -0.000000821 0.000002989 0.000002194 20 6 0.000001214 0.000001788 -0.000002623 21 6 0.000002467 -0.000005346 -0.000000245 22 6 0.000003865 0.000001422 -0.000000693 23 6 0.000002970 -0.000001909 -0.000006100 24 6 -0.000001995 0.000003529 0.000004936 25 6 0.000000859 0.000001088 -0.000001109 26 6 0.000001135 0.000000030 -0.000002364 27 6 0.000000149 0.000002790 0.000001122 28 6 0.000000912 -0.000002808 -0.000002133 29 6 0.000000346 -0.000000291 0.000001865 30 6 0.000001431 -0.000003280 -0.000001422 31 6 0.000001600 0.000000964 0.000004097 32 1 -0.000000629 -0.000000410 -0.000001143 33 1 -0.000001012 -0.000000012 0.000000096 34 1 -0.000001733 -0.000000266 -0.000000049 35 1 -0.000001126 0.000000769 -0.000000225 36 1 -0.000001798 0.000001094 0.000000474 37 1 -0.000000008 -0.000001142 0.000000220 38 1 0.000000448 -0.000001169 -0.000000262 39 1 0.000000658 -0.000000726 0.000000597 40 1 0.000000784 -0.000000047 0.000000669 41 1 0.000000626 0.000000330 -0.000000241 42 1 0.000000292 0.000001416 -0.000001001 43 1 0.000001697 -0.000000104 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013632 RMS 0.000002932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008180 RMS 0.000001327 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= -3.37D-09 DEPred=-3.00D-09 R= 1.12D+00 Trust test= 1.12D+00 RLast= 9.14D-04 DXMaxT set to 1.19D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00066 0.00263 0.00387 0.00897 0.01072 Eigenvalues --- 0.01200 0.01466 0.01483 0.01627 0.01732 Eigenvalues --- 0.01751 0.01768 0.01947 0.02014 0.02018 Eigenvalues --- 0.02041 0.02083 0.02088 0.02108 0.02127 Eigenvalues --- 0.02129 0.02158 0.02159 0.02165 0.02214 Eigenvalues --- 0.02249 0.02292 0.02320 0.02424 0.02447 Eigenvalues --- 0.02461 0.03550 0.04178 0.04677 0.05250 Eigenvalues --- 0.05496 0.06384 0.06594 0.07151 0.07738 Eigenvalues --- 0.07862 0.08140 0.09579 0.12487 0.13001 Eigenvalues --- 0.15694 0.15790 0.15958 0.15986 0.15998 Eigenvalues --- 0.16003 0.16006 0.16011 0.16058 0.16123 Eigenvalues --- 0.16476 0.17811 0.20321 0.20546 0.22036 Eigenvalues --- 0.22739 0.22954 0.23292 0.23645 0.23816 Eigenvalues --- 0.23918 0.24080 0.24416 0.24903 0.25011 Eigenvalues --- 0.25038 0.25055 0.25316 0.25782 0.25985 Eigenvalues --- 0.26574 0.27687 0.31346 0.32928 0.33448 Eigenvalues --- 0.34440 0.34648 0.35009 0.35121 0.35287 Eigenvalues --- 0.35376 0.35395 0.35500 0.35577 0.35721 Eigenvalues --- 0.35919 0.35931 0.36407 0.37343 0.38852 Eigenvalues --- 0.39389 0.39756 0.40907 0.41233 0.41904 Eigenvalues --- 0.42545 0.43983 0.44562 0.44822 0.45293 Eigenvalues --- 0.45866 0.45983 0.46107 0.46689 0.48442 Eigenvalues --- 0.48840 0.50183 0.50641 0.50666 0.51832 Eigenvalues --- 0.52486 0.53346 0.54603 0.54930 0.56848 Eigenvalues --- 0.59516 0.64747 1.25871 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.51708278D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.15273 -0.15273 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00016293 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 3.38400 -0.00000 0.00000 0.00001 0.00001 3.38401 R2 3.21233 -0.00000 -0.00000 -0.00001 -0.00001 3.21231 R3 2.55984 0.00000 0.00000 0.00000 0.00000 2.55984 R4 2.60739 -0.00000 0.00000 0.00002 0.00002 2.60741 R5 1.83126 0.00000 -0.00000 -0.00000 -0.00000 1.83125 R6 2.68348 0.00001 0.00000 0.00002 0.00002 2.68350 R7 2.57959 0.00000 0.00000 0.00000 0.00000 2.57959 R8 2.50114 0.00000 -0.00000 -0.00000 -0.00000 2.50114 R9 2.57718 0.00000 0.00000 0.00000 0.00000 2.57718 R10 2.50188 -0.00000 -0.00000 -0.00000 -0.00000 2.50187 R11 2.55639 -0.00000 0.00000 0.00000 0.00000 2.55639 R12 2.73850 0.00000 -0.00000 0.00000 0.00000 2.73850 R13 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R14 2.54328 -0.00000 -0.00000 -0.00001 -0.00001 2.54327 R15 2.19911 -0.00000 0.00000 0.00000 0.00000 2.19911 R16 2.04347 0.00000 -0.00000 -0.00000 -0.00000 2.04347 R17 2.04038 0.00000 -0.00000 -0.00000 -0.00000 2.04038 R18 2.94567 0.00000 0.00000 0.00001 0.00001 2.94568 R19 2.05462 0.00000 -0.00000 0.00000 0.00000 2.05462 R20 2.06447 0.00000 -0.00000 -0.00000 -0.00000 2.06447 R21 2.97436 -0.00001 -0.00000 -0.00005 -0.00005 2.97431 R22 2.80509 -0.00000 0.00000 0.00001 0.00001 2.80510 R23 2.64846 0.00000 -0.00000 -0.00000 -0.00000 2.64845 R24 2.64304 0.00000 0.00000 0.00001 0.00001 2.64305 R25 2.62730 0.00000 0.00000 0.00000 0.00000 2.62731 R26 2.04571 0.00000 -0.00000 0.00000 -0.00000 2.04571 R27 2.64501 -0.00000 -0.00000 -0.00001 -0.00001 2.64501 R28 2.61366 0.00000 0.00000 0.00001 0.00001 2.61367 R29 2.05756 0.00000 -0.00000 0.00000 0.00000 2.05756 R30 2.58659 0.00000 -0.00000 -0.00000 -0.00001 2.58658 R31 2.61675 -0.00000 -0.00000 -0.00001 -0.00001 2.61674 R32 2.04841 0.00000 -0.00000 0.00000 0.00000 2.04841 R33 2.65313 0.00000 0.00000 0.00001 0.00001 2.65314 R34 2.04210 0.00000 -0.00000 0.00000 0.00000 2.04210 R35 2.78931 -0.00000 0.00000 -0.00000 -0.00000 2.78931 R36 2.65564 -0.00000 -0.00000 -0.00000 -0.00000 2.65563 R37 2.65674 -0.00000 0.00000 -0.00000 -0.00000 2.65674 R38 2.62434 0.00000 0.00000 0.00000 0.00000 2.62434 R39 2.04869 0.00000 -0.00000 -0.00000 -0.00000 2.04869 R40 2.65522 -0.00000 -0.00000 -0.00000 -0.00000 2.65522 R41 2.04860 0.00000 -0.00000 -0.00000 -0.00000 2.04860 R42 2.65622 -0.00000 0.00000 0.00000 0.00000 2.65623 R43 2.70783 0.00000 -0.00000 0.00000 0.00000 2.70783 R44 2.62307 0.00000 -0.00000 0.00000 0.00000 2.62308 R45 2.04889 0.00000 -0.00000 -0.00000 -0.00000 2.04889 R46 2.04706 0.00000 -0.00000 0.00000 0.00000 2.04706 A1 1.55035 0.00000 0.00000 -0.00000 -0.00000 1.55035 A2 1.90584 -0.00000 -0.00000 -0.00001 -0.00001 1.90583 A3 1.78900 -0.00000 -0.00000 -0.00000 -0.00000 1.78900 A4 1.78498 -0.00000 -0.00000 -0.00000 -0.00000 1.78498 A5 1.91126 0.00000 0.00000 -0.00000 -0.00000 1.91125 A6 2.11159 -0.00000 -0.00000 -0.00001 -0.00001 2.11158 A7 2.26003 0.00000 0.00000 0.00001 0.00001 2.26004 A8 1.96476 0.00000 0.00000 0.00000 0.00000 1.96476 A9 2.01167 0.00000 0.00000 0.00000 0.00000 2.01167 A10 2.15011 -0.00000 -0.00000 -0.00000 -0.00000 2.15011 A11 2.12138 0.00000 -0.00000 0.00000 0.00000 2.12138 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.21388 0.00000 0.00000 0.00001 0.00001 2.21389 A14 2.14144 -0.00000 -0.00000 -0.00001 -0.00001 2.14143 A15 1.96929 0.00000 -0.00000 0.00000 0.00000 1.96929 A16 1.87580 -0.00000 -0.00000 -0.00001 -0.00001 1.87579 A17 1.90530 -0.00000 0.00000 0.00001 0.00001 1.90531 A18 1.91695 -0.00000 -0.00000 -0.00000 -0.00000 1.91694 A19 1.88241 0.00000 -0.00000 0.00001 0.00000 1.88242 A20 1.91388 0.00000 -0.00000 -0.00000 -0.00000 1.91388 A21 1.83152 0.00000 -0.00000 -0.00001 -0.00001 1.83151 A22 1.95004 -0.00000 0.00000 -0.00000 0.00000 1.95004 A23 1.95488 -0.00000 -0.00000 -0.00002 -0.00002 1.95486 A24 1.93447 -0.00000 0.00000 0.00000 0.00000 1.93447 A25 1.93191 -0.00000 -0.00000 -0.00002 -0.00003 1.93188 A26 1.86262 0.00000 0.00000 0.00004 0.00005 1.86267 A27 2.09771 0.00000 0.00000 0.00001 0.00002 2.09773 A28 2.12397 0.00000 -0.00000 0.00000 0.00000 2.12397 A29 2.06031 -0.00000 -0.00000 -0.00001 -0.00002 2.06030 A30 2.07805 0.00000 0.00000 0.00001 0.00001 2.07806 A31 2.13356 -0.00000 -0.00000 -0.00001 -0.00001 2.13355 A32 2.07015 -0.00000 0.00000 0.00000 0.00001 2.07015 A33 2.06432 -0.00000 0.00000 -0.00000 -0.00000 2.06432 A34 2.08812 -0.00000 0.00000 0.00000 0.00000 2.08812 A35 2.12944 0.00000 -0.00000 0.00000 0.00000 2.12944 A36 2.06120 0.00000 0.00000 0.00000 0.00000 2.06120 A37 2.07156 -0.00000 -0.00000 -0.00000 -0.00001 2.07156 A38 2.14890 0.00000 0.00000 0.00000 0.00000 2.14890 A39 2.10041 -0.00000 -0.00000 -0.00001 -0.00002 2.10039 A40 2.05444 -0.00000 -0.00000 -0.00001 -0.00001 2.05442 A41 2.09444 0.00000 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0.06338 D59 -3.13818 -0.00000 0.00000 0.00000 0.00000 -3.13817 D60 -0.05184 -0.00000 0.00000 0.00000 0.00000 -0.05184 D61 0.05951 -0.00000 -0.00000 -0.00003 -0.00003 0.05948 D62 -3.13734 -0.00000 -0.00000 -0.00003 -0.00003 -3.13737 D63 -3.11671 0.00000 -0.00000 -0.00001 -0.00001 -3.11672 D64 0.08237 0.00000 -0.00000 -0.00002 -0.00002 0.08235 D65 0.08087 0.00000 -0.00000 -0.00001 -0.00001 0.08086 D66 -3.00323 0.00000 -0.00000 -0.00002 -0.00002 -3.00325 D67 -0.03729 0.00000 -0.00000 0.00001 0.00001 -0.03727 D68 3.04409 0.00000 0.00000 0.00002 0.00002 3.04411 D69 3.06313 0.00000 -0.00000 0.00003 0.00003 3.06316 D70 -0.03442 -0.00000 0.00000 -0.00002 -0.00001 -0.03444 D71 0.06725 -0.00000 -0.00001 -0.00009 -0.00010 0.06716 D72 -3.12580 -0.00000 -0.00000 -0.00007 -0.00007 -3.12588 D73 -3.07780 -0.00000 -0.00000 -0.00005 -0.00005 -3.07786 D74 0.01232 -0.00000 -0.00000 -0.00003 -0.00003 0.01229 D75 0.00549 -0.00000 -0.00001 -0.00000 -0.00001 0.00548 D76 3.13782 -0.00000 -0.00000 0.00000 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-0.00357 D95 -0.00081 0.00000 0.00000 -0.00000 0.00000 -0.00081 D96 3.14134 0.00000 0.00000 0.00000 0.00000 3.14135 D97 3.13926 0.00000 0.00000 -0.00000 0.00000 3.13926 D98 -0.00176 0.00000 0.00000 -0.00000 0.00000 -0.00176 D99 0.00101 -0.00000 -0.00000 -0.00000 -0.00000 0.00101 D100 -3.14110 -0.00000 -0.00000 0.00000 0.00000 -3.14109 D101 -3.14115 -0.00000 -0.00000 -0.00000 -0.00000 -3.14115 D102 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D103 0.00039 0.00000 -0.00000 0.00000 0.00000 0.00039 D104 3.14096 0.00000 -0.00000 0.00000 0.00000 3.14096 D105 -3.14069 0.00000 -0.00000 0.00000 0.00000 -3.14069 D106 -0.00012 -0.00000 -0.00000 0.00000 -0.00000 -0.00013 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000629 0.000006 NO RMS Displacement 0.000163 0.000004 NO Predicted change in Energy=-1.565494D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177689 5.328341 7.730239 2 9 0 -0.352053 7.442247 1.384096 3 9 0 2.912371 10.178841 4.807700 4 8 0 2.683975 5.922127 5.015388 5 1 0 1.734531 5.731512 4.979401 6 7 0 5.246119 6.056220 1.648350 7 7 0 4.962437 8.134802 2.518773 8 7 0 4.760884 7.181921 3.473395 9 7 0 1.861838 7.714357 8.756415 10 7 0 -0.063580 9.165111 15.992802 11 6 0 5.249030 7.406892 1.450686 12 6 0 4.931831 5.954903 2.930041 13 6 0 4.389819 7.547441 4.825706 14 6 0 2.874881 7.325525 5.118169 15 6 0 1.984318 8.111898 4.085794 16 6 0 1.175442 7.414799 3.178060 17 6 0 0.427301 8.131912 2.251239 18 6 0 0.409419 9.531389 2.235608 19 6 0 1.239901 10.203319 3.114110 20 6 0 2.018661 9.507409 3.998838 21 6 0 2.520327 7.837868 6.465474 22 6 0 2.179968 7.114029 7.595813 23 6 0 1.752087 5.487056 9.368310 24 6 0 1.629470 6.833428 9.746998 25 6 0 1.268020 7.313260 11.095255 26 6 0 1.076646 6.424860 12.167166 27 6 0 0.734234 6.896455 13.427703 28 6 0 0.577227 8.276730 13.638512 29 6 0 0.768176 9.174211 12.573704 30 6 0 1.110042 8.692431 11.317616 31 6 0 0.223680 8.767284 14.937597 32 1 0 5.474069 7.865202 0.497458 33 1 0 4.817321 5.044169 3.498594 34 1 0 1.152183 6.333259 3.137637 35 1 0 -0.292655 10.037849 1.575227 36 1 0 2.521618 8.914358 6.592590 37 1 0 1.604416 4.608685 9.980214 38 1 0 1.197126 5.356356 12.028949 39 1 0 0.589172 6.204126 14.249197 40 1 0 0.647434 10.239296 12.736667 41 1 0 1.257870 9.379381 10.493182 42 1 0 4.641887 8.596356 4.961223 43 1 0 4.959865 6.938381 5.531102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.151344 0.000000 3 F 5.710371 5.465024 0.000000 4 O 2.824769 4.971369 4.267893 0.000000 5 H 2.815323 4.495183 4.603859 0.969058 0.000000 6 N 6.850871 5.773251 5.694197 4.233144 4.851040 7 N 6.541438 5.478223 3.690535 4.039852 4.716976 8 N 5.313132 5.529472 3.765488 2.877216 3.678390 9 N 2.616462 7.702366 4.771755 4.228862 4.267753 10 N 9.381580 14.712776 11.618538 11.771559 11.675521 11 C 7.292893 5.601590 4.940974 4.635853 5.254563 12 C 5.569540 5.702768 5.044351 3.066367 3.804275 13 C 4.272497 5.860127 3.017853 2.363795 3.220524 14 C 3.361209 4.936601 2.870402 1.420047 1.964823 15 C 4.589941 3.634038 2.377958 2.479669 2.554831 16 C 5.106872 2.356333 3.648640 2.807048 2.528016 17 C 6.398696 1.354610 4.111081 4.197172 3.861818 18 C 7.140263 2.381056 3.646865 5.091910 4.870666 19 C 6.778901 3.626401 2.380337 4.901919 4.870424 20 C 5.604752 4.089262 1.379781 3.785533 3.911474 21 C 2.831034 5.850426 2.895180 2.408234 2.694925 22 C 1.790742 6.715973 4.207500 2.886736 2.992554 23 C 1.699883 8.485154 6.645168 4.472765 4.395746 24 C 2.575490 8.615986 6.101990 4.932603 4.894408 25 C 4.011326 9.846212 7.102731 6.395699 6.334290 26 C 4.701167 10.924782 8.463096 7.347392 7.251035 27 C 6.083062 12.104809 9.477489 8.690101 8.586705 28 C 6.794275 12.317899 9.330282 9.183725 9.099323 29 C 6.343232 11.378135 8.118970 8.448341 8.394013 30 C 5.032518 10.118078 6.916415 7.061863 7.023531 31 C 8.221344 13.630282 10.575271 10.611230 10.519708 32 H 8.343555 5.908360 5.522084 5.654366 6.214869 33 H 4.995521 6.078183 5.630937 2.760913 3.488384 34 H 4.811810 2.562711 4.547073 2.457919 2.023196 35 H 8.134263 2.603308 4.554224 6.134673 5.851703 36 H 3.777836 6.128092 2.222035 3.386350 3.654092 37 H 2.430830 9.260134 7.713124 5.247863 5.126968 38 H 4.409217 10.957362 8.851263 7.191721 7.079948 39 H 6.766624 12.958768 10.504164 9.472642 9.352236 40 H 7.177986 11.734707 8.246339 9.077643 9.037537 41 H 4.989072 9.450915 5.975049 6.632692 6.628418 42 H 4.941624 6.250380 2.349266 3.314793 4.081713 43 H 3.894731 6.757811 3.900784 2.545271 3.487647 6 7 8 9 10 6 N 0.000000 7 N 2.271259 0.000000 8 N 2.198510 1.363785 0.000000 9 N 8.045332 6.978442 6.049649 0.000000 10 N 15.608376 14.417760 13.562597 7.627399 0.000000 11 C 1.365062 1.323934 2.092905 8.058615 15.581665 12 C 1.323545 2.218566 1.352786 6.816683 14.349052 13 C 3.612836 2.448433 1.449152 4.676432 12.130690 14 C 4.390165 3.430696 2.506574 3.796614 11.413862 15 C 4.561392 3.365304 2.991523 4.689108 12.127653 16 C 4.555893 3.910804 3.605114 5.628402 12.992935 17 C 5.281381 4.543021 4.601749 6.674546 13.789090 18 C 5.984592 4.770807 5.097780 6.923297 13.770195 19 C 5.949510 4.300054 4.653521 6.198172 12.986055 20 C 5.277499 3.569378 3.633700 5.086665 12.178179 21 C 5.814542 4.650647 3.795116 2.386896 9.960327 22 C 6.774405 5.878813 4.864162 1.344841 8.930278 23 C 8.492937 8.014553 6.831943 2.312430 7.791574 24 C 8.903499 8.065325 7.020348 1.345840 6.878461 25 C 10.327122 9.374417 8.385112 2.446155 5.402635 26 C 11.321037 10.541098 9.472508 3.729953 4.841960 27 C 12.641846 11.765031 10.741679 4.874566 3.516111 28 C 13.057305 11.954028 11.046773 5.079504 2.596639 29 C 12.212174 10.944123 10.135411 4.230717 3.518825 30 C 10.842114 9.621409 8.783057 2.842811 4.843364 31 C 14.463017 13.307255 12.430910 6.480682 1.163719 32 H 2.156138 2.102420 3.135555 9.015616 16.506393 33 H 2.152096 3.245477 2.138645 6.596170 14.032483 34 H 4.365208 4.259881 3.722323 5.829383 13.219407 35 H 6.821785 5.668144 6.107178 7.849198 14.445782 36 H 6.327509 4.812617 4.212485 2.560751 9.752441 37 H 9.207459 8.909708 7.676166 3.348007 7.726218 38 H 11.164273 10.599093 9.446193 4.087969 5.639869 39 H 13.434670 12.667114 11.596429 5.837048 3.497667 40 H 12.712074 11.289530 10.586606 4.867495 3.501689 41 H 10.255758 8.880539 8.147229 2.480613 5.660208 42 H 4.218117 2.506261 2.056312 4.786447 12.006691 43 H 3.991981 3.241227 2.081601 4.539003 11.816957 11 12 13 14 15 11 C 0.000000 12 C 2.096992 0.000000 13 C 3.485507 2.534463 0.000000 14 C 4.369627 3.301144 1.558787 0.000000 15 C 4.254312 3.830956 2.579247 1.573939 0.000000 16 C 4.424703 4.037730 3.614491 2.580714 1.401502 17 C 4.941215 5.048854 4.761411 3.854893 2.406303 18 C 5.343353 5.807383 5.146672 4.387881 2.813974 19 C 5.163342 5.631453 4.461528 3.869252 2.423297 20 C 4.619582 4.716904 3.185526 2.597428 1.398640 21 C 5.725353 4.675489 2.503635 1.484397 2.454644 22 C 6.875136 5.539473 3.569983 2.581928 3.654347 23 C 8.865842 7.195899 5.642523 4.764906 5.903278 24 C 9.069667 7.625503 5.687570 4.818636 5.814605 25 C 10.434315 9.052037 7.007690 6.189322 7.091083 26 C 11.541929 10.020369 8.132302 7.330293 8.305332 27 C 12.809874 11.344922 9.369175 8.591555 9.503225 28 C 13.081493 11.790879 9.629811 8.875824 9.657199 29 C 12.121180 10.986365 8.705983 7.964976 8.640146 30 C 10.776833 9.615172 7.362936 6.589099 7.307573 31 C 14.456887 13.200666 11.004321 10.272716 11.013220 32 H 1.081358 3.140179 4.473288 5.328978 5.011524 33 H 3.156384 1.079723 2.865372 3.405977 4.216832 34 H 4.558799 3.804207 3.847870 2.806205 2.180598 35 H 6.135774 6.767660 6.220395 5.471968 3.898313 36 H 6.012521 5.289780 2.912132 2.196156 2.686384 37 H 9.688447 7.911317 6.554670 5.712685 6.867387 38 H 11.511832 9.853751 8.178071 7.379116 8.444311 39 H 13.673434 12.126174 10.249468 9.479328 10.434595 40 H 12.512816 11.527446 9.156136 8.455359 9.008368 41 H 10.079028 9.078884 6.729441 5.976940 6.571823 42 H 3.755971 3.344703 1.087256 2.182191 2.839674 43 H 4.117392 2.780924 1.092470 2.160451 3.509976 16 17 18 19 20 16 C 0.000000 17 C 1.390311 0.000000 18 C 2.440278 1.399678 0.000000 19 C 2.789998 2.386544 1.383097 0.000000 20 C 2.400773 2.734689 2.387303 1.368759 0.000000 21 C 3.576981 4.714552 5.021525 4.297265 3.020485 22 C 4.540493 5.715978 6.140869 5.523866 4.323484 23 C 6.509063 7.707335 8.308719 7.849871 6.713086 24 C 6.610225 7.701797 8.073939 7.450042 6.351612 25 C 7.918387 8.921526 9.173366 8.488339 7.465714 26 C 9.043990 10.082722 10.427442 9.811280 8.781291 27 C 10.272221 11.248730 11.502669 10.842567 9.867640 28 C 10.512937 11.389181 11.472949 10.719791 9.824236 29 C 9.567629 10.380553 10.350484 9.527093 8.671969 30 C 8.239477 9.109309 9.147545 8.342490 7.419857 31 C 11.875259 12.703891 12.726307 11.953650 11.109734 32 H 5.085930 5.349462 5.607853 5.499258 5.186170 33 H 4.357283 5.510202 6.415596 6.289880 5.291810 34 H 1.082545 2.132208 3.404907 3.871126 3.401130 35 H 3.406578 2.146608 1.088813 2.178135 3.390788 36 H 3.964830 4.883207 4.881127 3.924798 2.707808 37 H 7.370725 8.575301 9.254186 8.864321 7.742477 38 H 9.087127 10.193133 10.675247 10.147375 9.076829 39 H 11.152556 12.152924 12.467129 11.849352 10.863930 40 H 9.981159 10.697370 10.527584 9.640846 8.874997 41 H 7.574786 8.377091 8.302440 7.424951 6.540007 42 H 4.073326 5.032143 5.120259 4.191380 2.938965 43 H 4.481700 5.720678 6.187934 5.508158 4.195047 21 22 23 24 25 21 C 0.000000 22 C 1.384721 0.000000 23 C 3.813524 2.443741 0.000000 24 C 3.545549 2.238164 1.403979 0.000000 25 C 4.824765 3.621801 2.559626 1.476037 0.000000 26 C 6.048975 4.752845 3.028084 2.515901 1.405301 27 C 7.249070 6.012356 4.416006 3.788537 2.428779 28 C 7.444509 6.358841 5.234234 4.281848 2.805998 29 C 6.493560 5.569282 4.983748 3.769796 2.428743 30 C 5.124691 4.181854 3.806106 2.488481 1.405885 31 C 8.826963 7.775739 6.641753 5.714750 4.238918 32 H 6.659021 7.861425 9.909629 10.069731 11.415288 33 H 4.677961 5.294068 6.636669 7.239226 8.686517 34 H 3.900021 4.641258 6.316425 6.645421 8.018573 35 H 6.055353 7.135128 9.253260 8.985584 10.024472 36 H 1.083970 2.089106 4.476963 3.882844 4.940548 37 H 4.860032 3.506191 1.080634 2.237074 2.944692 38 H 6.233860 4.869095 2.721041 2.752447 2.169397 39 H 8.184425 6.901165 5.068493 4.663479 3.411504 40 H 6.971546 6.208409 5.928733 4.637074 3.411898 41 H 4.493605 3.791679 4.081639 2.678946 2.152080 42 H 2.709077 3.898641 6.118914 5.923362 7.117280 43 H 2.762874 3.467233 5.207720 5.373669 6.688053 26 27 28 29 30 26 C 0.000000 27 C 1.388741 0.000000 28 C 2.417375 1.405080 0.000000 29 C 2.796311 2.432825 1.405614 0.000000 30 C 2.421720 2.796289 2.417284 1.388072 0.000000 31 C 3.726901 2.457732 1.432921 2.459686 3.727668 32 H 12.553645 13.805642 14.029816 13.026690 11.696361 33 H 9.541651 10.894484 11.456255 10.761526 9.390997 34 H 9.030309 10.313939 10.694673 9.861938 8.513490 35 H 11.274655 12.304636 12.222156 11.083219 9.934377 36 H 6.273869 7.347479 7.337046 6.238253 4.936361 37 H 2.891331 4.228037 5.281365 5.316909 4.325509 38 H 1.084122 2.131358 3.391688 3.880305 3.412180 39 H 2.149699 1.084073 2.160732 3.414780 3.880352 40 H 3.880526 3.414624 2.161000 1.084225 2.149537 41 H 3.400626 3.879502 3.401796 2.147200 1.083256 42 H 8.327782 9.478434 9.587438 8.560924 7.272337 43 H 7.705870 8.956228 9.312829 8.495141 7.168093 31 32 33 34 35 31 C 0.000000 32 H 15.391490 0.000000 33 H 12.876875 4.170895 0.000000 34 H 12.084108 5.291134 3.901959 0.000000 35 H 13.432568 6.255964 7.399192 4.272315 0.000000 36 H 8.656864 6.853345 5.460900 4.524834 5.861425 37 H 6.616346 10.747175 7.247330 7.071034 10.184229 38 H 4.587184 12.552364 9.272013 8.944930 11.550590 39 H 2.679041 14.687808 11.610263 11.126563 13.270440 40 H 2.681507 13.369031 11.389438 10.375610 11.202772 41 H 4.604024 10.953701 8.965936 7.962039 9.075662 42 H 10.912278 4.599164 3.845529 4.541488 6.155695 43 H 10.689176 5.144024 2.781986 4.537983 7.269430 36 37 38 39 40 36 H 0.000000 37 H 5.554824 0.000000 38 H 6.630811 2.218606 0.000000 39 H 8.348852 4.669087 2.453125 0.000000 40 H 6.558789 6.341738 4.964487 4.309726 0.000000 41 H 4.126490 4.810693 4.306622 4.963572 2.478974 42 H 2.694073 7.093520 8.503925 10.412191 8.894518 43 H 3.313048 6.039960 7.673527 9.779942 9.022930 41 42 43 41 H 0.000000 42 H 6.532019 0.000000 43 H 6.654733 1.781784 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): 0.3098907 0.0577937 0.0546321 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 2787.4056142136 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-56841.chk" B after Tr= -0.000055 0.000035 -0.000031 Rot= 1.000000 -0.000001 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 3.33D-15 for 2900. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2185 418. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2852 1273. Error on total polarization charges = 0.00847 SCF Done: E(RB3LYP) = -1754.74508033 A.U. after 6 cycles NFock= 6 Conv=0.67D-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 -0.000001159 0.000001329 0.000001011 2 9 -0.000001181 0.000000121 -0.000000650 3 9 -0.000002612 -0.000002179 -0.000003222 4 8 0.000003934 -0.000001551 0.000001081 5 1 -0.000004401 0.000000334 -0.000000322 6 7 -0.000000538 -0.000000092 -0.000003433 7 7 0.000001322 -0.000000076 -0.000000711 8 7 -0.000000005 -0.000000971 -0.000002776 9 7 0.000000635 0.000000058 0.000000481 10 7 0.000001434 -0.000001035 -0.000001272 11 6 -0.000001882 0.000001396 0.000000843 12 6 -0.000000519 0.000001771 0.000002952 13 6 -0.000001930 -0.000000392 0.000002211 14 6 -0.000006974 0.000005002 -0.000001104 15 6 0.000003615 -0.000003284 0.000001959 16 6 0.000000196 0.000001022 -0.000000048 17 6 -0.000000473 0.000004960 0.000001745 18 6 -0.000000168 -0.000003656 -0.000000687 19 6 -0.000002613 0.000000762 -0.000001193 20 6 0.000004737 0.000002628 0.000005464 21 6 0.000002412 -0.000002900 -0.000002419 22 6 0.000001081 -0.000001042 0.000000254 23 6 0.000001392 -0.000001277 -0.000003539 24 6 -0.000001163 0.000001582 0.000004046 25 6 0.000000893 0.000001178 -0.000001609 26 6 0.000000567 0.000000497 -0.000000450 27 6 0.000000561 0.000002093 -0.000000302 28 6 0.000001298 -0.000002025 -0.000001943 29 6 0.000000556 -0.000001266 0.000001817 30 6 0.000001071 -0.000002302 -0.000000886 31 6 0.000000480 0.000001038 0.000004035 32 1 -0.000000473 -0.000000151 -0.000001234 33 1 -0.000000813 -0.000000684 -0.000000301 34 1 -0.000001414 -0.000000215 -0.000001407 35 1 -0.000000833 0.000001173 0.000000116 36 1 -0.000000828 0.000000800 0.000000961 37 1 -0.000000045 -0.000001132 0.000000314 38 1 0.000000495 -0.000001422 -0.000000431 39 1 0.000000631 -0.000000839 0.000000765 40 1 0.000000795 0.000000208 0.000000672 41 1 0.000000677 0.000000234 -0.000000192 42 1 -0.000000124 0.000001016 -0.000000666 43 1 0.000001367 -0.000000712 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006974 RMS 0.000001902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004734 RMS 0.000000935 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= -2.07D-09 DEPred=-1.57D-09 R= 1.32D+00 Trust test= 1.32D+00 RLast= 4.72D-04 DXMaxT set to 1.19D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00068 0.00267 0.00383 0.00838 0.01028 Eigenvalues --- 0.01224 0.01474 0.01491 0.01633 0.01732 Eigenvalues --- 0.01752 0.01767 0.01947 0.02014 0.02018 Eigenvalues --- 0.02040 0.02083 0.02088 0.02113 0.02127 Eigenvalues --- 0.02130 0.02157 0.02159 0.02165 0.02221 Eigenvalues --- 0.02257 0.02273 0.02320 0.02421 0.02448 Eigenvalues --- 0.02458 0.03571 0.04197 0.04653 0.05222 Eigenvalues --- 0.05505 0.06354 0.06445 0.07117 0.07637 Eigenvalues --- 0.07932 0.08141 0.09537 0.12625 0.13280 Eigenvalues --- 0.15696 0.15821 0.15974 0.15990 0.15998 Eigenvalues --- 0.16004 0.16005 0.16014 0.16106 0.16265 Eigenvalues --- 0.16467 0.17723 0.19404 0.20936 0.22039 Eigenvalues --- 0.22595 0.22958 0.23300 0.23639 0.23820 Eigenvalues --- 0.23939 0.24078 0.24483 0.24881 0.25016 Eigenvalues --- 0.25049 0.25088 0.25266 0.25779 0.26136 Eigenvalues --- 0.26510 0.27467 0.31298 0.32835 0.33482 Eigenvalues --- 0.34428 0.34646 0.35008 0.35120 0.35293 Eigenvalues --- 0.35378 0.35396 0.35508 0.35577 0.35717 Eigenvalues --- 0.35913 0.35935 0.36437 0.37305 0.38767 Eigenvalues --- 0.39471 0.39806 0.40832 0.41242 0.41908 Eigenvalues --- 0.42515 0.44028 0.44503 0.44830 0.45298 Eigenvalues --- 0.45911 0.46042 0.46099 0.46875 0.48327 Eigenvalues --- 0.48673 0.50172 0.50607 0.50679 0.52071 Eigenvalues --- 0.52434 0.53339 0.54613 0.54934 0.57398 Eigenvalues --- 0.59436 0.65210 1.25966 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-5.51637075D-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= 6.78474757D-04 Quartic linear search produced a step of 0.32685. Iteration 1 RMS(Cart)= 0.00013806 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 3.38401 -0.00000 0.00000 -0.00000 0.00000 3.38401 R2 3.21231 -0.00000 -0.00000 -0.00000 -0.00001 3.21231 R3 2.55984 0.00000 0.00000 0.00000 0.00000 2.55984 R4 2.60741 -0.00000 0.00001 -0.00001 -0.00000 2.60741 R5 1.83125 0.00000 -0.00000 0.00000 0.00000 1.83126 R6 2.68350 0.00000 0.00001 0.00001 0.00001 2.68351 R7 2.57959 0.00000 0.00000 0.00000 0.00000 2.57960 R8 2.50114 0.00000 -0.00000 0.00000 0.00000 2.50114 R9 2.57718 0.00000 0.00000 0.00000 0.00000 2.57718 R10 2.50187 -0.00000 -0.00000 -0.00000 -0.00000 2.50187 R11 2.55639 -0.00000 0.00000 -0.00000 -0.00000 2.55639 R12 2.73850 0.00000 0.00000 0.00000 0.00000 2.73850 R13 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R14 2.54327 0.00000 -0.00000 0.00000 -0.00000 2.54327 R15 2.19911 -0.00000 0.00000 -0.00000 -0.00000 2.19911 R16 2.04347 0.00000 -0.00000 0.00000 0.00000 2.04347 R17 2.04038 0.00000 -0.00000 0.00000 0.00000 2.04038 R18 2.94568 0.00000 0.00000 0.00000 0.00001 2.94569 R19 2.05462 0.00000 0.00000 0.00000 0.00000 2.05462 R20 2.06447 0.00000 -0.00000 0.00000 0.00000 2.06447 R21 2.97431 -0.00000 -0.00002 -0.00001 -0.00003 2.97428 R22 2.80510 -0.00000 0.00000 -0.00000 0.00000 2.80511 R23 2.64845 0.00000 -0.00000 0.00000 0.00000 2.64846 R24 2.64305 0.00000 0.00000 0.00000 0.00000 2.64305 R25 2.62731 0.00000 0.00000 0.00000 0.00000 2.62731 R26 2.04571 0.00000 -0.00000 0.00000 0.00000 2.04572 R27 2.64501 -0.00000 -0.00000 -0.00001 -0.00001 2.64500 R28 2.61367 0.00000 0.00000 0.00000 0.00000 2.61368 R29 2.05756 0.00000 0.00000 0.00000 0.00000 2.05756 R30 2.58658 0.00000 -0.00000 0.00000 0.00000 2.58658 R31 2.61674 0.00000 -0.00000 0.00000 -0.00000 2.61674 R32 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R33 2.65314 0.00000 0.00000 0.00000 0.00001 2.65314 R34 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R35 2.78931 -0.00000 -0.00000 -0.00000 -0.00000 2.78930 R36 2.65563 -0.00000 -0.00000 0.00000 -0.00000 2.65563 R37 2.65674 -0.00000 -0.00000 -0.00000 -0.00000 2.65674 R38 2.62434 0.00000 0.00000 0.00000 0.00000 2.62434 R39 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04869 R40 2.65522 -0.00000 -0.00000 -0.00000 -0.00000 2.65521 R41 2.04860 0.00000 -0.00000 0.00000 0.00000 2.04860 R42 2.65623 -0.00000 0.00000 -0.00000 -0.00000 2.65622 R43 2.70783 0.00000 0.00000 0.00000 0.00000 2.70783 R44 2.62308 0.00000 0.00000 0.00000 0.00000 2.62308 R45 2.04889 0.00000 -0.00000 0.00000 0.00000 2.04889 R46 2.04706 0.00000 0.00000 0.00000 0.00000 2.04706 A1 1.55035 0.00000 -0.00000 0.00000 0.00000 1.55035 A2 1.90583 -0.00000 -0.00000 -0.00001 -0.00001 1.90582 A3 1.78900 -0.00000 -0.00000 -0.00000 -0.00000 1.78899 A4 1.78498 0.00000 -0.00000 0.00000 0.00000 1.78498 A5 1.91125 0.00000 -0.00000 -0.00000 -0.00000 1.91125 A6 2.11158 0.00000 -0.00000 0.00000 -0.00000 2.11158 A7 2.26004 -0.00000 0.00000 0.00000 0.00000 2.26004 A8 1.96476 0.00000 0.00000 0.00000 0.00000 1.96477 A9 2.01167 -0.00000 0.00000 -0.00000 0.00000 2.01167 A10 2.15011 -0.00000 -0.00000 -0.00000 -0.00000 2.15010 A11 2.12138 0.00000 0.00000 0.00000 0.00000 2.12139 A12 1.92786 -0.00000 0.00000 0.00000 0.00000 1.92787 A13 2.21389 -0.00000 0.00000 -0.00000 0.00000 2.21389 A14 2.14143 0.00000 -0.00000 -0.00000 -0.00000 2.14143 A15 1.96929 0.00000 0.00000 0.00000 0.00000 1.96929 A16 1.87579 -0.00000 -0.00000 -0.00001 -0.00001 1.87577 A17 1.90531 -0.00000 0.00000 0.00000 0.00001 1.90532 A18 1.91694 -0.00000 -0.00000 -0.00000 -0.00000 1.91694 A19 1.88242 0.00000 0.00000 0.00001 0.00001 1.88242 A20 1.91388 0.00000 -0.00000 -0.00000 -0.00000 1.91388 A21 1.83151 0.00000 -0.00000 0.00000 -0.00000 1.83151 A22 1.95004 -0.00000 0.00000 0.00000 0.00000 1.95005 A23 1.95486 -0.00000 -0.00001 -0.00001 -0.00001 1.95485 A24 1.93447 -0.00000 0.00000 -0.00000 -0.00000 1.93447 A25 1.93188 -0.00000 -0.00001 -0.00001 -0.00002 1.93186 A26 1.86267 0.00000 0.00002 0.00002 0.00003 1.86270 A27 2.09773 0.00000 0.00001 0.00001 0.00001 2.09774 A28 2.12397 -0.00000 0.00000 -0.00000 -0.00000 2.12397 A29 2.06030 -0.00000 -0.00001 -0.00000 -0.00001 2.06029 A30 2.07806 0.00000 0.00000 0.00000 0.00001 2.07806 A31 2.13355 0.00000 -0.00000 0.00001 0.00000 2.13355 A32 2.07015 -0.00000 0.00000 -0.00001 -0.00001 2.07015 A33 2.06432 -0.00000 -0.00000 -0.00000 -0.00000 2.06431 A34 2.08812 -0.00000 0.00000 -0.00000 0.00000 2.08812 A35 2.12944 0.00000 0.00000 0.00000 0.00000 2.12944 A36 2.06120 -0.00000 0.00000 -0.00000 -0.00000 2.06120 A37 2.07156 0.00000 -0.00000 0.00000 0.00000 2.07156 A38 2.14890 -0.00000 0.00000 0.00000 0.00000 2.14890 A39 2.10039 0.00000 -0.00001 0.00000 -0.00000 2.10039 A40 2.05442 0.00000 -0.00000 0.00000 -0.00000 2.05442 A41 2.09443 0.00000 -0.00000 -0.00000 -0.00000 2.09443 A42 2.13353 -0.00000 0.00001 -0.00000 0.00001 2.13354 A43 2.23851 0.00000 -0.00000 0.00000 0.00000 2.23851 A44 2.03636 0.00000 -0.00000 0.00000 0.00000 2.03636 A45 2.00831 -0.00000 0.00000 -0.00001 -0.00001 2.00831 A46 1.96065 0.00000 -0.00000 -0.00000 -0.00000 1.96064 A47 2.19302 -0.00000 -0.00000 0.00000 0.00000 2.19303 A48 2.12853 -0.00000 0.00000 0.00000 0.00000 2.12853 A49 1.95123 0.00000 0.00000 0.00000 0.00000 1.95123 A50 2.09899 -0.00000 -0.00000 -0.00000 -0.00000 2.09899 A51 2.23295 0.00000 -0.00000 0.00000 0.00000 2.23295 A52 1.99774 -0.00000 -0.00000 -0.00000 -0.00001 1.99774 A53 2.09649 -0.00000 0.00000 -0.00000 -0.00000 2.09649 A54 2.18892 0.00000 -0.00000 0.00001 0.00001 2.18892 A55 2.12301 -0.00000 -0.00000 0.00000 0.00000 2.12301 A56 2.08391 0.00000 -0.00000 0.00000 -0.00000 2.08391 A57 2.07627 -0.00000 0.00000 -0.00000 -0.00000 2.07627 A58 2.10743 -0.00000 -0.00000 0.00000 0.00000 2.10743 A59 2.10678 -0.00000 0.00000 0.00000 0.00000 2.10679 A60 2.06896 0.00000 -0.00000 -0.00000 -0.00000 2.06896 A61 2.09131 0.00000 -0.00000 0.00000 0.00000 2.09131 A62 2.09896 -0.00000 -0.00000 -0.00000 -0.00000 2.09896 A63 2.09291 -0.00000 0.00000 -0.00000 -0.00000 2.09291 A64 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A65 2.09427 0.00000 -0.00000 0.00000 0.00000 2.09427 A66 2.09638 -0.00000 -0.00000 -0.00000 -0.00000 2.09638 A67 2.09134 0.00000 -0.00000 0.00000 0.00000 2.09134 A68 2.09236 -0.00000 0.00000 -0.00000 -0.00000 2.09236 A69 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A70 2.10748 -0.00000 0.00000 0.00000 0.00000 2.10748 A71 2.07875 0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09695 0.00000 -0.00000 -0.00000 -0.00000 2.09695 A73 3.14108 0.00000 0.00000 0.00000 0.00000 3.14108 A74 3.14145 -0.00000 -0.00001 -0.00000 -0.00001 3.14145 D1 -0.00601 -0.00000 -0.00001 0.00000 -0.00000 -0.00602 D2 3.08839 0.00000 0.00000 0.00002 0.00002 3.08841 D3 0.00034 0.00000 0.00000 0.00000 0.00001 0.00034 D4 3.13568 -0.00000 0.00000 0.00001 0.00002 3.13569 D5 -2.91171 -0.00000 -0.00002 0.00001 -0.00001 -2.91172 D6 -0.81427 -0.00000 -0.00002 0.00001 -0.00001 -0.81428 D7 1.27455 0.00000 -0.00001 0.00003 0.00002 1.27457 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0.00001 -0.00001 0.00000 0.01027 D27 -3.08614 -0.00000 0.00000 -0.00002 -0.00002 -3.08616 D28 -0.01024 0.00000 -0.00000 0.00001 0.00001 -0.01023 D29 3.14007 0.00000 -0.00001 -0.00000 -0.00001 3.14007 D30 1.12693 0.00000 0.00001 0.00005 0.00007 1.12699 D31 -0.98083 0.00000 0.00001 0.00005 0.00006 -0.98076 D32 -3.04413 -0.00000 -0.00000 0.00004 0.00004 -3.04409 D33 -3.06394 0.00000 0.00001 0.00004 0.00005 -3.06389 D34 1.11149 0.00000 0.00001 0.00004 0.00005 1.11154 D35 -0.95181 -0.00000 -0.00001 0.00003 0.00002 -0.95179 D36 -0.97890 0.00000 0.00001 0.00005 0.00005 -0.97884 D37 -3.08665 0.00000 0.00001 0.00004 0.00005 -3.08660 D38 1.13323 -0.00000 -0.00001 0.00003 0.00002 1.13326 D39 -0.04257 -0.00000 0.00000 -0.00002 -0.00002 -0.04260 D40 -3.13068 -0.00000 -0.00000 -0.00003 -0.00003 -3.13071 D41 1.99341 0.00000 -0.00000 -0.00002 -0.00002 1.99339 D42 -1.09469 0.00000 -0.00000 -0.00003 -0.00003 -1.09473 D43 -2.18488 -0.00000 -0.00000 -0.00003 -0.00003 -2.18491 D44 1.01020 -0.00000 -0.00000 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-0.00001 -3.13738 D63 -3.11672 0.00000 -0.00000 -0.00000 -0.00000 -3.11672 D64 0.08235 0.00000 -0.00001 0.00001 -0.00000 0.08235 D65 0.08086 -0.00000 -0.00000 -0.00001 -0.00001 0.08085 D66 -3.00325 -0.00000 -0.00001 -0.00000 -0.00001 -3.00326 D67 -0.03727 0.00000 0.00000 0.00001 0.00001 -0.03726 D68 3.04411 0.00000 0.00001 -0.00000 0.00001 3.04412 D69 3.06316 -0.00000 0.00001 -0.00003 -0.00002 3.06314 D70 -0.03444 -0.00000 -0.00000 -0.00000 -0.00001 -0.03445 D71 0.06716 -0.00000 -0.00003 -0.00003 -0.00006 0.06710 D72 -3.12588 -0.00000 -0.00002 -0.00001 -0.00004 -3.12591 D73 -3.07786 -0.00000 -0.00002 -0.00002 -0.00004 -3.07790 D74 0.01229 -0.00000 -0.00001 -0.00001 -0.00002 0.01227 D75 0.00548 -0.00000 -0.00000 -0.00001 -0.00001 0.00547 D76 3.13782 -0.00000 -0.00000 0.00000 0.00000 3.13782 D77 -3.12926 0.00000 0.00000 -0.00002 -0.00002 -3.12928 D78 0.00308 0.00000 0.00000 -0.00001 -0.00001 0.00307 D79 -3.09156 -0.00000 0.00000 -0.00018 -0.00018 -3.09175 D80 0.05010 -0.00000 0.00000 -0.00018 -0.00018 0.04992 D81 0.05976 -0.00000 0.00000 -0.00019 -0.00019 0.05957 D82 -3.08175 -0.00000 0.00000 -0.00019 -0.00019 -3.08194 D83 -3.13937 0.00000 -0.00000 -0.00000 -0.00000 -3.13937 D84 0.00663 -0.00000 -0.00000 -0.00002 -0.00002 0.00661 D85 0.00215 -0.00000 0.00000 -0.00001 -0.00001 0.00215 D86 -3.13504 -0.00000 0.00000 -0.00002 -0.00002 -3.13506 D87 3.13956 0.00000 0.00000 0.00000 0.00000 3.13957 D88 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D89 -0.00196 0.00000 -0.00000 0.00001 0.00001 -0.00195 D90 3.14066 -0.00000 -0.00000 0.00000 0.00000 3.14066 D91 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D92 -3.14085 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D93 3.13650 0.00000 -0.00000 0.00002 0.00002 3.13652 D94 -0.00357 0.00000 -0.00000 0.00001 0.00001 -0.00356 D95 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D96 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 D97 3.13926 0.00000 0.00000 0.00001 0.00001 3.13927 D98 -0.00176 0.00000 0.00000 0.00000 0.00001 -0.00176 D99 0.00101 -0.00000 -0.00000 -0.00000 -0.00000 0.00101 D100 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14115 -0.00000 -0.00000 0.00000 -0.00000 -3.14115 D102 -0.00007 -0.00000 -0.00000 0.00000 0.00000 -0.00007 D103 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D104 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 D105 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D106 -0.00013 0.00000 -0.00000 -0.00000 -0.00000 -0.00013 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000769 0.000006 NO RMS Displacement 0.000138 0.000004 NO Predicted change in Energy=-6.019206D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177671 5.328332 7.730257 2 9 0 -0.351946 7.442118 1.383943 3 9 0 2.912245 10.178817 4.807680 4 8 0 2.683932 5.922104 5.015411 5 1 0 1.734488 5.731481 4.979401 6 7 0 5.246145 6.056367 1.648354 7 7 0 4.962489 8.134912 2.518876 8 7 0 4.760867 7.181986 3.473440 9 7 0 1.861801 7.714346 8.756427 10 7 0 -0.063464 9.165142 15.992844 11 6 0 5.249098 7.407051 1.450760 12 6 0 4.931798 5.954993 2.930027 13 6 0 4.389757 7.547450 4.825757 14 6 0 2.874808 7.325515 5.118168 15 6 0 1.984283 8.111843 4.085751 16 6 0 1.175470 7.414724 3.177976 17 6 0 0.427345 8.131813 2.251121 18 6 0 0.409421 9.531285 2.235483 19 6 0 1.239838 10.203244 3.114028 20 6 0 2.018581 9.507358 3.998790 21 6 0 2.520230 7.837858 6.465468 22 6 0 2.179922 7.114020 7.595821 23 6 0 1.752100 5.487047 9.368331 24 6 0 1.629462 6.833421 9.747019 25 6 0 1.268033 7.313259 11.095279 26 6 0 1.076478 6.424850 12.167150 27 6 0 0.734094 6.896453 13.427693 28 6 0 0.577296 8.276743 13.638547 29 6 0 0.768422 9.174233 12.573778 30 6 0 1.110259 8.692445 11.317683 31 6 0 0.223779 8.767307 14.937638 32 1 0 5.474191 7.865401 0.497564 33 1 0 4.817234 5.044234 3.498529 34 1 0 1.152235 6.333182 3.137553 35 1 0 -0.292638 10.037721 1.575066 36 1 0 2.521471 8.914350 6.592574 37 1 0 1.604470 4.608673 9.980243 38 1 0 1.196779 5.356330 12.028897 39 1 0 0.588889 6.204116 14.249155 40 1 0 0.647840 10.239331 12.736776 41 1 0 1.258223 9.379402 10.493280 42 1 0 4.641811 8.596365 4.961309 43 1 0 4.959793 6.938377 5.531151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.151416 0.000000 3 F 5.710364 5.465020 0.000000 4 O 2.824757 4.971373 4.267890 0.000000 5 H 2.815341 4.495198 4.603846 0.969060 0.000000 6 N 6.850920 5.773114 5.694122 4.233206 4.851099 7 N 6.541452 5.478254 3.690484 4.039930 4.717060 8 N 5.313137 5.529424 3.765448 2.877263 3.678431 9 N 2.616460 7.702487 4.771756 4.228857 4.267773 10 N 9.381586 14.712988 11.618532 11.771555 11.675555 11 C 7.292928 5.601553 4.940899 4.635933 5.254648 12 C 5.569571 5.702619 5.044290 3.066401 3.804298 13 C 4.272461 5.860113 3.017857 2.363801 3.220528 14 C 3.361212 4.936596 2.870390 1.420054 1.964823 15 C 4.589962 3.634042 2.377957 2.479664 2.554825 16 C 5.106926 2.356333 3.648635 2.807051 2.528031 17 C 6.398755 1.354611 4.111077 4.197177 3.861830 18 C 7.140312 2.381054 3.646865 5.091913 4.870667 19 C 6.778928 3.626401 2.380337 4.901920 4.870417 20 C 5.604766 4.089259 1.379781 3.785532 3.911464 21 C 2.831035 5.850462 2.895173 2.408231 2.694922 22 C 1.790743 6.716058 4.207494 2.886729 2.992570 23 C 1.699880 8.485268 6.645163 4.472751 4.395767 24 C 2.575492 8.616120 6.101990 4.932598 4.894434 25 C 4.011328 9.846369 7.102730 6.395692 6.334316 26 C 4.701170 10.924870 8.463103 7.347383 7.251032 27 C 6.083067 12.104922 9.477494 8.690093 8.586710 28 C 6.794279 12.318092 9.330278 9.183720 9.099354 29 C 6.343235 11.378394 8.118956 8.448339 8.394068 30 C 5.032520 10.118328 6.916401 7.061860 7.023588 31 C 8.221350 13.630489 10.575267 10.611227 10.519742 32 H 8.343597 5.908360 5.522007 5.654458 6.214970 33 H 4.995550 6.077972 5.630880 2.760899 3.488354 34 H 4.811878 2.562703 4.547073 2.457932 2.023232 35 H 8.134319 2.603305 4.554227 6.134675 5.851704 36 H 3.777836 6.128118 2.222033 3.386350 3.654082 37 H 2.430825 9.260256 7.713118 5.247847 5.126989 38 H 4.409222 10.957377 8.851282 7.191711 7.079919 39 H 6.766629 12.958839 10.504175 9.472633 9.352225 40 H 7.177989 11.735024 8.246318 9.077643 9.037609 41 H 4.989073 9.451229 5.975024 6.632692 6.628500 42 H 4.941567 6.250396 2.349288 3.314798 4.081716 43 H 3.894677 6.757785 3.900810 2.545259 3.487637 6 7 8 9 10 6 N 0.000000 7 N 2.271260 0.000000 8 N 2.198511 1.363786 0.000000 9 N 8.045333 6.978408 6.049623 0.000000 10 N 15.608358 14.417676 13.562543 7.627397 0.000000 11 C 1.365063 1.323933 2.092906 8.058596 15.581604 12 C 1.323547 2.218566 1.352785 6.816681 14.349038 13 C 3.612841 2.448435 1.449154 4.676386 12.130620 14 C 4.390169 3.430723 2.506581 3.796617 11.413862 15 C 4.561319 3.365315 2.991485 4.689160 12.127719 16 C 4.555796 3.910832 3.605072 5.628493 12.993066 17 C 5.281253 4.543043 4.601701 6.674649 13.789257 18 C 5.984453 4.770807 5.097728 6.923393 13.770354 19 C 5.949394 4.300039 4.653474 6.198235 12.986153 20 C 5.277410 3.569362 3.633659 5.086706 12.178233 21 C 5.814543 4.650641 3.795109 2.386897 9.960324 22 C 6.774416 5.878798 4.864147 1.344842 8.930279 23 C 8.492969 8.014539 6.831929 2.312428 7.791587 24 C 8.903516 8.065296 7.020328 1.345839 6.878462 25 C 10.327127 9.374370 8.385080 2.446153 5.402638 26 C 11.321085 10.541091 9.472517 3.729955 4.841963 27 C 12.641882 11.765008 10.741676 4.874567 3.516113 28 C 13.057295 11.953958 11.046727 5.079502 2.596640 29 C 12.212124 10.944014 10.135325 4.230711 3.518825 30 C 10.842066 9.621306 8.782972 2.842803 4.843366 31 C 14.463003 13.307177 12.430859 6.480681 1.163718 32 H 2.156137 2.102422 3.135558 9.015597 16.506322 33 H 2.152098 3.245476 2.138643 6.596179 14.032498 34 H 4.365140 4.259934 3.722300 5.829480 13.219547 35 H 6.821632 5.668141 6.107124 7.849307 14.445976 36 H 6.327497 4.812599 4.212479 2.560748 9.752429 37 H 9.207497 8.909695 7.676150 3.348007 7.726240 38 H 11.164367 10.599132 9.446248 4.087977 5.639870 39 H 13.434733 12.667115 11.596451 5.837051 3.497669 40 H 12.711991 11.289387 10.586489 4.867487 3.501687 41 H 10.255672 8.880398 8.147105 2.480600 5.660209 42 H 4.218114 2.506243 2.056307 4.786369 12.006576 43 H 3.991999 3.241220 2.081608 4.538952 11.816878 11 12 13 14 15 11 C 0.000000 12 C 2.096993 0.000000 13 C 3.485510 2.534466 0.000000 14 C 4.369643 3.301136 1.558791 0.000000 15 C 4.254283 3.830867 2.579236 1.573923 0.000000 16 C 4.424679 4.037610 3.614477 2.580709 1.401502 17 C 4.941170 5.048718 4.761401 3.854887 2.406308 18 C 5.343280 5.807249 5.146668 4.387873 2.813982 19 C 5.163267 5.631346 4.461530 3.869242 2.423304 20 C 4.619522 4.716819 3.185528 2.597416 1.398642 21 C 5.725348 4.675487 2.503622 1.484398 2.454661 22 C 6.875134 5.539476 3.569942 2.581929 3.654383 23 C 8.865852 7.195917 5.642471 4.764906 5.903315 24 C 9.069660 7.625513 5.687521 4.818641 5.814656 25 C 10.434291 9.052039 7.007633 6.189324 7.091138 26 C 11.541944 10.020415 8.132288 7.330302 8.305364 27 C 12.809875 11.344958 9.369151 8.591563 9.503264 28 C 13.081446 11.790870 9.629746 8.875824 9.657262 29 C 12.121093 10.986316 8.705879 7.964969 8.640231 30 C 10.776753 9.615123 7.362828 6.589091 7.307658 31 C 14.456833 13.200655 11.004253 10.272717 11.013286 32 H 1.081358 3.140179 4.473292 5.329001 5.011515 33 H 3.156385 1.079724 2.865373 3.405949 4.216713 34 H 4.558810 3.804102 3.847860 2.806211 2.180600 35 H 6.135692 6.767519 6.220391 5.471961 3.898322 36 H 6.012499 5.289775 2.912138 2.196159 2.686401 37 H 9.688462 7.911336 6.554614 5.712684 6.867423 38 H 11.511894 9.853842 8.178102 7.379136 8.444323 39 H 13.673460 12.126236 10.249468 9.479340 10.434622 40 H 12.512695 11.527367 9.156003 8.455347 9.008470 41 H 10.078910 9.078796 6.729293 5.976925 6.571933 42 H 3.755958 3.344704 1.087257 2.182192 2.839687 43 H 4.117395 2.780948 1.092471 2.160461 3.509967 16 17 18 19 20 16 C 0.000000 17 C 1.390312 0.000000 18 C 2.440277 1.399674 0.000000 19 C 2.789996 2.386541 1.383098 0.000000 20 C 2.400769 2.734685 2.387304 1.368760 0.000000 21 C 3.577014 4.714583 5.021551 4.297279 3.020493 22 C 4.540562 5.716051 6.140933 5.523905 4.323508 23 C 6.509143 7.707428 8.308801 7.849920 6.713113 24 C 6.610322 7.701908 8.074041 7.450107 6.351652 25 C 7.918494 8.921655 9.173485 8.488415 7.465759 26 C 9.044053 10.082794 10.427507 9.811319 8.781317 27 C 10.272299 11.248821 11.502752 10.842617 9.867672 28 C 10.513060 11.389335 11.473095 10.719882 9.824288 29 C 9.567793 10.380762 10.350686 9.527223 8.672041 30 C 8.239640 9.109513 9.147742 8.342618 7.419928 31 C 11.875389 12.704055 12.726463 11.953747 11.109788 32 H 5.085934 5.349448 5.607801 5.499195 5.186120 33 H 4.357112 5.510017 6.415429 6.289753 5.291710 34 H 1.082546 2.132205 3.404902 3.871124 3.401128 35 H 3.406578 2.146605 1.088814 2.178137 3.390790 36 H 3.964855 4.883231 4.881148 3.924808 2.707817 37 H 7.370807 8.575399 9.254272 8.864372 7.742505 38 H 9.087147 10.193147 10.675258 10.147380 9.076839 39 H 11.152608 12.152981 12.467180 11.849381 10.863950 40 H 9.981356 10.697627 10.527836 9.641009 8.875084 41 H 7.574991 8.377352 8.302695 7.425121 6.540101 42 H 4.073337 5.032161 5.120286 4.191412 2.938994 43 H 4.481679 5.720662 6.187931 5.508168 4.195059 21 22 23 24 25 21 C 0.000000 22 C 1.384720 0.000000 23 C 3.813523 2.443741 0.000000 24 C 3.545552 2.238168 1.403983 0.000000 25 C 4.824765 3.621802 2.559633 1.476035 0.000000 26 C 6.048983 4.752852 3.028089 2.515900 1.405301 27 C 7.249076 6.012362 4.416014 3.788538 2.428780 28 C 7.444506 6.358842 5.234244 4.281847 2.805999 29 C 6.493549 5.569279 4.983758 3.769795 2.428743 30 C 5.124679 4.181850 3.806114 2.488478 1.405884 31 C 8.826961 7.775741 6.641766 5.714752 4.238920 32 H 6.659018 7.861427 9.909644 10.069724 11.415262 33 H 4.677958 5.294075 6.636694 7.239248 8.686537 34 H 3.900061 4.641336 6.316517 6.645527 8.018688 35 H 6.055382 7.135199 9.253355 8.985701 10.024612 36 H 1.083970 2.089102 4.476959 3.882843 4.940542 37 H 4.860031 3.506192 1.080635 2.237079 2.944704 38 H 6.233879 4.869108 2.721043 2.752450 2.169398 39 H 8.184435 6.901172 5.068500 4.663480 3.411505 40 H 6.971530 6.208403 5.928745 4.637073 3.411898 41 H 4.493584 3.791670 4.081649 2.678944 2.152080 42 H 2.709046 3.898575 6.118834 5.923279 7.117185 43 H 2.762876 3.467188 5.207649 5.373608 6.687986 26 27 28 29 30 26 C 0.000000 27 C 1.388742 0.000000 28 C 2.417374 1.405079 0.000000 29 C 2.796310 2.432823 1.405613 0.000000 30 C 2.421718 2.796288 2.417284 1.388073 0.000000 31 C 3.726903 2.457733 1.432922 2.459687 3.727670 32 H 12.553657 13.805637 14.029762 13.026598 11.696277 33 H 9.541716 10.894542 11.456271 10.761501 9.390968 34 H 9.030380 10.314024 10.694805 9.862110 8.513660 35 H 11.274731 12.304735 12.222332 11.083462 9.934610 36 H 6.273875 7.347481 7.337036 6.238231 4.936337 37 H 2.891338 4.228050 5.281383 5.316929 4.325527 38 H 1.084122 2.131358 3.391688 3.880305 3.412180 39 H 2.149700 1.084073 2.160731 3.414779 3.880352 40 H 3.880525 3.414622 2.160999 1.084225 2.149538 41 H 3.400625 3.879501 3.401797 2.147201 1.083257 42 H 8.327737 9.478376 9.587330 8.560768 7.272179 43 H 7.705863 8.956208 9.312753 8.495012 7.167958 31 32 33 34 35 31 C 0.000000 32 H 15.391427 0.000000 33 H 12.876891 4.170896 0.000000 34 H 12.084246 5.291176 3.901783 0.000000 35 H 13.432758 6.255902 7.399014 4.272310 0.000000 36 H 8.656854 6.853320 5.460901 4.524865 5.861447 37 H 6.616367 10.747196 7.247357 7.071128 10.184330 38 H 4.587185 12.552423 9.272123 8.944955 11.550600 39 H 2.679041 14.687829 11.610348 11.126622 13.270499 40 H 2.681507 13.368901 11.389385 10.375813 11.203077 41 H 4.604026 10.953581 8.965868 7.962249 9.075963 42 H 10.912166 4.599151 3.845534 4.541500 6.155724 43 H 10.689098 5.144023 2.782023 4.537959 7.269428 36 37 38 39 40 36 H 0.000000 37 H 5.554822 0.000000 38 H 6.630831 2.218600 0.000000 39 H 8.348861 4.669096 2.453124 0.000000 40 H 6.558757 6.341761 4.964487 4.309725 0.000000 41 H 4.126449 4.810712 4.306623 4.963572 2.478975 42 H 2.694063 7.093435 8.503932 10.412162 8.894325 43 H 3.313080 6.039878 7.673581 9.779956 9.022764 41 42 43 41 H 0.000000 42 H 6.531808 0.000000 43 H 6.654544 1.781785 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): 0.3098954 0.0577930 0.0546320 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 2787.4051389287 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-56841.chk" B after Tr= 0.000166 -0.000101 0.000053 Rot= 1.000000 0.000002 -0.000001 -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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2531. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2046 746. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2531. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2863 2613. Error on total polarization charges = 0.00847 SCF Done: E(RB3LYP) = -1754.74508033 A.U. after 6 cycles NFock= 6 Conv=0.58D-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 -0.000000027 0.000001055 -0.000000177 2 9 -0.000000963 0.000000308 -0.000000346 3 9 -0.000003032 -0.000001669 -0.000002448 4 8 0.000002271 0.000000729 -0.000000008 5 1 -0.000002838 0.000000046 -0.000000550 6 7 -0.000002227 0.000000522 -0.000002378 7 7 0.000000069 0.000000524 -0.000000013 8 7 -0.000000275 -0.000000900 -0.000002351 9 7 0.000000230 0.000000900 0.000000458 10 7 0.000001566 -0.000000806 -0.000000533 11 6 -0.000000052 -0.000000152 0.000000478 12 6 0.000000182 0.000000967 0.000002540 13 6 -0.000001170 0.000000774 0.000000484 14 6 -0.000002499 -0.000000484 0.000001280 15 6 -0.000000454 0.000000590 -0.000000841 16 6 -0.000000157 -0.000000397 0.000000624 17 6 0.000000085 0.000002834 0.000001845 18 6 -0.000000617 -0.000000783 0.000000181 19 6 -0.000002385 -0.000000416 -0.000001500 20 6 0.000005447 0.000002044 0.000004602 21 6 0.000001211 -0.000000741 -0.000001593 22 6 0.000000211 -0.000001893 0.000000717 23 6 0.000000140 -0.000000572 -0.000001010 24 6 -0.000000010 0.000000195 0.000001146 25 6 0.000000922 0.000000496 -0.000001023 26 6 0.000000315 0.000000234 0.000000415 27 6 0.000000893 0.000000428 -0.000000730 28 6 0.000001259 -0.000000851 -0.000000840 29 6 0.000000682 -0.000001050 0.000000988 30 6 0.000000723 -0.000000924 -0.000000203 31 6 0.000000296 0.000000413 0.000002253 32 1 -0.000000641 0.000000127 -0.000000742 33 1 -0.000000593 -0.000000694 -0.000000564 34 1 -0.000000834 -0.000000004 -0.000000977 35 1 -0.000000269 0.000001111 0.000000303 36 1 -0.000000249 0.000000358 0.000000732 37 1 0.000000046 -0.000000608 0.000000098 38 1 0.000000508 -0.000000987 -0.000000392 39 1 0.000000706 -0.000000686 0.000000464 40 1 0.000000834 0.000000063 0.000000505 41 1 0.000000589 -0.000000006 0.000000052 42 1 -0.000000260 0.000000492 -0.000000514 43 1 0.000000365 -0.000000588 -0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005447 RMS 0.000001216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004300 RMS 0.000000559 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= -6.46D-10 DEPred=-6.02D-10 R= 1.07D+00 Trust test= 1.07D+00 RLast= 4.57D-04 DXMaxT set to 1.19D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00067 0.00289 0.00368 0.00760 0.00994 Eigenvalues --- 0.01229 0.01474 0.01483 0.01630 0.01733 Eigenvalues --- 0.01752 0.01766 0.01948 0.02014 0.02018 Eigenvalues --- 0.02047 0.02083 0.02088 0.02126 0.02130 Eigenvalues --- 0.02135 0.02148 0.02159 0.02165 0.02214 Eigenvalues --- 0.02246 0.02289 0.02314 0.02418 0.02448 Eigenvalues --- 0.02462 0.03583 0.04341 0.04718 0.05144 Eigenvalues --- 0.05515 0.06380 0.06454 0.07238 0.07627 Eigenvalues --- 0.08056 0.08141 0.09495 0.12698 0.13557 Eigenvalues --- 0.15468 0.15799 0.15966 0.15988 0.15998 Eigenvalues --- 0.16002 0.16005 0.16017 0.16045 0.16131 Eigenvalues --- 0.16416 0.17298 0.19365 0.21374 0.22047 Eigenvalues --- 0.22570 0.22982 0.23417 0.23633 0.23830 Eigenvalues --- 0.23962 0.24079 0.24401 0.24808 0.25008 Eigenvalues --- 0.25075 0.25130 0.25211 0.25756 0.25872 Eigenvalues --- 0.26804 0.27663 0.31112 0.32732 0.33543 Eigenvalues --- 0.34418 0.34647 0.35012 0.35108 0.35296 Eigenvalues --- 0.35379 0.35395 0.35515 0.35574 0.35688 Eigenvalues --- 0.35899 0.35939 0.36378 0.37212 0.38691 Eigenvalues --- 0.39293 0.39872 0.40698 0.41248 0.41907 Eigenvalues --- 0.42542 0.43927 0.44336 0.44793 0.45261 Eigenvalues --- 0.45523 0.46026 0.46084 0.46263 0.48072 Eigenvalues --- 0.48532 0.50212 0.50485 0.50726 0.51312 Eigenvalues --- 0.52494 0.53512 0.54152 0.54935 0.55252 Eigenvalues --- 0.58816 0.64651 1.25747 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.28733583D-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: 0.88683 0.11317 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010396 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 3.38401 -0.00000 -0.00000 -0.00000 -0.00000 3.38401 R2 3.21231 -0.00000 0.00000 -0.00000 -0.00000 3.21230 R3 2.55984 0.00000 -0.00000 0.00000 0.00000 2.55985 R4 2.60741 -0.00000 0.00000 -0.00001 -0.00001 2.60740 R5 1.83126 0.00000 -0.00000 0.00000 0.00000 1.83126 R6 2.68351 -0.00000 -0.00000 0.00001 0.00001 2.68352 R7 2.57960 -0.00000 -0.00000 0.00000 0.00000 2.57960 R8 2.50114 0.00000 -0.00000 0.00000 0.00000 2.50114 R9 2.57718 0.00000 -0.00000 0.00000 0.00000 2.57718 R10 2.50187 0.00000 0.00000 -0.00000 -0.00000 2.50187 R11 2.55639 -0.00000 0.00000 -0.00000 -0.00000 2.55639 R12 2.73850 0.00000 -0.00000 0.00000 0.00000 2.73851 R13 2.54138 0.00000 -0.00000 0.00000 0.00000 2.54138 R14 2.54327 -0.00000 0.00000 -0.00000 -0.00000 2.54327 R15 2.19911 -0.00000 0.00000 -0.00000 -0.00000 2.19911 R16 2.04347 0.00000 -0.00000 0.00000 0.00000 2.04347 R17 2.04038 0.00000 -0.00000 0.00000 0.00000 2.04038 R18 2.94569 0.00000 -0.00000 0.00001 0.00001 2.94569 R19 2.05462 0.00000 -0.00000 0.00000 0.00000 2.05462 R20 2.06447 0.00000 -0.00000 0.00000 0.00000 2.06447 R21 2.97428 0.00000 0.00000 -0.00002 -0.00001 2.97427 R22 2.80511 -0.00000 -0.00000 -0.00000 -0.00000 2.80510 R23 2.64846 0.00000 -0.00000 0.00000 0.00000 2.64846 R24 2.64305 0.00000 -0.00000 0.00000 0.00000 2.64305 R25 2.62731 0.00000 -0.00000 0.00000 0.00000 2.62731 R26 2.04572 0.00000 -0.00000 0.00000 0.00000 2.04572 R27 2.64500 -0.00000 0.00000 -0.00001 -0.00001 2.64499 R28 2.61368 -0.00000 -0.00000 -0.00000 -0.00000 2.61368 R29 2.05756 0.00000 -0.00000 0.00000 0.00000 2.05756 R30 2.58658 0.00000 -0.00000 0.00000 0.00000 2.58658 R31 2.61674 0.00000 0.00000 -0.00000 -0.00000 2.61674 R32 2.04841 0.00000 -0.00000 0.00000 0.00000 2.04841 R33 2.65314 0.00000 -0.00000 0.00000 0.00000 2.65315 R34 2.04210 0.00000 -0.00000 0.00000 0.00000 2.04211 R35 2.78930 -0.00000 0.00000 -0.00000 -0.00000 2.78930 R36 2.65563 -0.00000 0.00000 -0.00000 0.00000 2.65563 R37 2.65674 -0.00000 0.00000 -0.00000 -0.00000 2.65673 R38 2.62434 -0.00000 -0.00000 0.00000 0.00000 2.62434 R39 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04870 R40 2.65521 -0.00000 0.00000 -0.00000 -0.00000 2.65521 R41 2.04860 0.00000 -0.00000 0.00000 0.00000 2.04860 R42 2.65622 -0.00000 0.00000 -0.00000 -0.00000 2.65622 R43 2.70783 0.00000 -0.00000 0.00000 0.00000 2.70783 R44 2.62308 0.00000 -0.00000 0.00000 0.00000 2.62308 R45 2.04889 0.00000 -0.00000 0.00000 0.00000 2.04889 R46 2.04706 0.00000 -0.00000 0.00000 0.00000 2.04706 A1 1.55035 -0.00000 -0.00000 0.00000 0.00000 1.55035 A2 1.90582 -0.00000 0.00000 -0.00001 -0.00001 1.90581 A3 1.78899 -0.00000 0.00000 -0.00000 -0.00000 1.78899 A4 1.78498 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0.00000 0.00000 -0.00002 -0.00002 -3.13073 D41 1.99339 0.00000 0.00000 -0.00003 -0.00002 1.99336 D42 -1.09473 0.00000 0.00000 -0.00003 -0.00003 -1.09475 D43 -2.18491 -0.00000 0.00000 -0.00003 -0.00003 -2.18494 D44 1.01016 -0.00000 0.00000 -0.00003 -0.00003 1.01013 D45 0.12266 0.00000 -0.00000 0.00005 0.00005 0.12271 D46 -3.01548 -0.00000 -0.00000 0.00003 0.00003 -3.01545 D47 -1.91466 0.00000 -0.00001 0.00007 0.00006 -1.91460 D48 1.23038 0.00000 -0.00001 0.00005 0.00004 1.23043 D49 2.26197 0.00000 -0.00001 0.00007 0.00006 2.26204 D50 -0.87617 0.00000 -0.00000 0.00005 0.00004 -0.87613 D51 -3.10995 -0.00000 0.00000 -0.00001 -0.00001 -3.10996 D52 -0.02653 -0.00000 -0.00000 -0.00001 -0.00001 -0.02653 D53 -0.01991 -0.00000 0.00000 -0.00001 -0.00001 -0.01992 D54 3.06351 -0.00000 -0.00000 -0.00000 -0.00000 3.06350 D55 0.05405 -0.00000 -0.00000 0.00001 0.00000 0.05405 D56 -3.13059 0.00000 -0.00000 0.00001 0.00001 -3.13057 D57 -3.03517 -0.00000 -0.00000 0.00000 0.00000 -3.03517 D58 0.06338 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-0.00000 -0.00356 D95 -0.00081 -0.00000 -0.00000 -0.00000 -0.00000 -0.00081 D96 3.14135 -0.00000 -0.00000 0.00000 -0.00000 3.14135 D97 3.13927 0.00000 -0.00000 -0.00000 -0.00000 3.13927 D98 -0.00176 -0.00000 -0.00000 -0.00000 -0.00000 -0.00176 D99 0.00101 -0.00000 0.00000 -0.00000 -0.00000 0.00101 D100 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D102 -0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D103 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D104 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D105 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D106 -0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00013 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000453 0.000006 NO RMS Displacement 0.000104 0.000004 NO Predicted change in Energy=-2.802059D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177623 5.328355 7.730233 2 9 0 -0.351843 7.442154 1.383770 3 9 0 2.912145 10.178862 4.807688 4 8 0 2.683847 5.922145 5.015389 5 1 0 1.734401 5.731531 4.979348 6 7 0 5.246164 6.056265 1.648480 7 7 0 4.962579 8.134852 2.518927 8 7 0 4.760856 7.181965 3.473508 9 7 0 1.861752 7.714360 8.756425 10 7 0 -0.063352 9.165089 15.992899 11 6 0 5.249198 7.406943 1.450847 12 6 0 4.931762 5.954947 2.930145 13 6 0 4.389685 7.547487 4.825794 14 6 0 2.874723 7.325558 5.118154 15 6 0 1.984246 8.111881 4.085700 16 6 0 1.175486 7.414763 3.177877 17 6 0 0.427393 8.131852 2.250996 18 6 0 0.409450 9.531321 2.235368 19 6 0 1.239815 10.203279 3.113961 20 6 0 2.018534 9.507398 3.998753 21 6 0 2.520127 7.837890 6.465452 22 6 0 2.179857 7.114042 7.595809 23 6 0 1.752093 5.487054 9.368318 24 6 0 1.629448 6.833427 9.747019 25 6 0 1.268048 7.313253 11.095288 26 6 0 1.076605 6.424840 12.167175 27 6 0 0.734246 6.896430 13.427730 28 6 0 0.577362 8.276710 13.638580 29 6 0 0.768377 9.174203 12.573795 30 6 0 1.110189 8.692429 11.317688 31 6 0 0.223870 8.767262 14.937685 32 1 0 5.474359 7.865250 0.497645 33 1 0 4.817123 5.044210 3.498670 34 1 0 1.152263 6.333221 3.137437 35 1 0 -0.292576 10.037757 1.574916 36 1 0 2.521337 8.914382 6.592565 37 1 0 1.604481 4.608675 9.980228 38 1 0 1.196979 5.356327 12.028924 39 1 0 0.589128 6.204090 14.249206 40 1 0 0.647728 10.239295 12.736791 41 1 0 1.258068 9.379391 10.493272 42 1 0 4.641729 8.596411 4.961307 43 1 0 4.959697 6.938448 5.531238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.151499 0.000000 3 F 5.710360 5.465017 0.000000 4 O 2.824753 4.971368 4.267892 0.000000 5 H 2.815380 4.495201 4.603836 0.969062 0.000000 6 N 6.850804 5.773079 5.694211 4.233146 4.851043 7 N 6.541416 5.478275 3.690621 4.039928 4.717071 8 N 5.313066 5.529412 3.765523 2.877239 3.678416 9 N 2.616460 7.702607 4.771753 4.228857 4.267802 10 N 9.381585 14.713204 11.618530 11.771555 11.675595 11 C 7.292859 5.601553 4.941025 4.635904 5.254629 12 C 5.569448 5.702591 5.044351 3.066339 3.804244 13 C 4.272416 5.860095 3.017878 2.363803 3.220530 14 C 3.361209 4.936593 2.870389 1.420057 1.964821 15 C 4.589993 3.634044 2.377956 2.479658 2.554818 16 C 5.106988 2.356333 3.648632 2.807047 2.528034 17 C 6.398823 1.354612 4.111073 4.197173 3.861828 18 C 7.140371 2.381052 3.646865 5.091910 4.870659 19 C 6.778963 3.626397 2.380335 4.901914 4.870402 20 C 5.604789 4.089261 1.379776 3.785529 3.911453 21 C 2.831033 5.850497 2.895170 2.408229 2.694924 22 C 1.790741 6.716144 4.207492 2.886727 2.992596 23 C 1.699878 8.485398 6.645158 4.472747 4.395809 24 C 2.575492 8.616263 6.101986 4.932597 4.894473 25 C 4.011327 9.846535 7.102724 6.395690 6.334354 26 C 4.701167 10.925073 8.463093 7.347379 7.251084 27 C 6.083064 12.105139 9.477486 8.690090 8.586760 28 C 6.794276 12.318290 9.330276 9.183718 9.099393 29 C 6.343234 11.378557 8.118959 8.448338 8.394094 30 C 5.032518 10.118471 6.916402 7.061859 7.023610 31 C 8.221350 13.630700 10.575267 10.611227 10.519782 32 H 8.343539 5.908372 5.522156 5.654433 6.214958 33 H 4.995381 6.077923 5.630908 2.760810 3.488266 34 H 4.811953 2.562697 4.547074 2.457933 2.023253 35 H 8.134389 2.603307 4.554225 6.134673 5.851699 36 H 3.777833 6.128145 2.222032 3.386351 3.654076 37 H 2.430824 9.260394 7.713115 5.247844 5.127034 38 H 4.409217 10.957593 8.851265 7.191705 7.079980 39 H 6.766626 12.959077 10.504165 9.472630 9.352284 40 H 7.177989 11.735171 8.246327 9.077644 9.037627 41 H 4.989074 9.451335 5.975030 6.632692 6.628508 42 H 4.941554 6.250347 2.349300 3.314803 4.081717 43 H 3.894601 6.757786 3.900805 2.545283 3.487659 6 7 8 9 10 6 N 0.000000 7 N 2.271260 0.000000 8 N 2.198511 1.363786 0.000000 9 N 8.045272 6.978419 6.049584 0.000000 10 N 15.608270 14.417672 13.562481 7.627397 0.000000 11 C 1.365064 1.323932 2.092905 8.058583 15.581576 12 C 1.323548 2.218567 1.352784 6.816600 14.348927 13 C 3.612842 2.448437 1.449156 4.676340 12.130556 14 C 4.390156 3.430755 2.506587 3.796616 11.413861 15 C 4.561327 3.365379 2.991502 4.689211 12.127790 16 C 4.555764 3.910860 3.605062 5.628581 12.993196 17 C 5.281254 4.543095 4.601709 6.674750 13.789427 18 C 5.984501 4.770903 5.097764 6.923490 13.770523 19 C 5.949469 4.300166 4.653530 6.198300 12.986266 20 C 5.277470 3.569477 3.633711 5.086749 12.178299 21 C 5.814523 4.650679 3.795106 2.386897 9.960324 22 C 6.774353 5.878803 4.864107 1.344843 8.930279 23 C 8.492846 8.014501 6.831849 2.312429 7.791588 24 C 8.903423 8.065283 7.020266 1.345839 6.878462 25 C 10.327033 9.374356 8.385015 2.446150 5.402639 26 C 11.320955 10.541045 9.472423 3.729951 4.841965 27 C 12.641757 11.764969 10.741586 4.874564 3.516115 28 C 13.057204 11.953950 11.046664 5.079501 2.596642 29 C 12.212069 10.944037 10.135291 4.230712 3.518824 30 C 10.842012 9.621330 8.782939 2.842804 4.843367 31 C 14.462914 13.307173 12.430799 6.480681 1.163718 32 H 2.156136 2.102423 3.135558 9.015605 16.506323 33 H 2.152100 3.245478 2.138643 6.596053 14.032335 34 H 4.365056 4.259922 3.722264 5.829575 13.219686 35 H 6.821681 5.668233 6.107158 7.849419 14.446187 36 H 6.327518 4.812676 4.212509 2.560742 9.752423 37 H 9.207355 8.909644 7.676062 3.348008 7.726240 38 H 11.164204 10.599057 9.446128 4.087970 5.639875 39 H 13.434587 12.667058 11.596345 5.837048 3.497672 40 H 12.711962 11.289436 10.586477 4.867490 3.501684 41 H 10.255653 8.880453 8.147103 2.480605 5.660209 42 H 4.218116 2.506233 2.056306 4.786356 12.006547 43 H 3.992007 3.241205 2.081608 4.538847 11.816737 11 12 13 14 15 11 C 0.000000 12 C 2.096993 0.000000 13 C 3.485510 2.534466 0.000000 14 C 4.369656 3.301116 1.558794 0.000000 15 C 4.254327 3.830864 2.579228 1.573917 0.000000 16 C 4.424683 4.037579 3.614461 2.580705 1.401503 17 C 4.941208 5.048713 4.761389 3.854884 2.406310 18 C 5.343371 5.807278 5.146666 4.387871 2.813986 19 C 5.163389 5.631393 4.461533 3.869236 2.423303 20 C 4.619624 4.716856 3.185531 2.597411 1.398643 21 C 5.725365 4.675452 2.503609 1.484397 2.454681 22 C 6.875115 5.539396 3.569902 2.581928 3.654423 23 C 8.865781 7.195783 5.642411 4.764902 5.903361 24 C 9.069618 7.625403 5.687464 4.818640 5.814710 25 C 10.434250 9.051926 7.007570 6.189321 7.091197 26 C 11.541869 10.020268 8.132202 7.330295 8.305430 27 C 12.809807 11.344815 9.369067 8.591557 9.503334 28 C 13.081413 11.790757 9.629681 8.875822 9.657329 29 C 12.121094 10.986235 8.705837 7.964971 8.640291 30 C 10.776753 9.615045 7.362789 6.589092 7.307712 31 C 14.456804 13.200544 11.004190 10.272717 11.013356 32 H 1.081359 3.140179 4.473294 5.329022 5.011572 33 H 3.156386 1.079724 2.865373 3.405906 4.216682 34 H 4.558765 3.804034 3.847843 2.806214 2.180603 35 H 6.135783 6.767548 6.220388 5.471960 3.898328 36 H 6.012558 5.289775 2.912148 2.196163 2.686419 37 H 9.688375 7.911189 6.554553 5.712682 6.867469 38 H 11.511786 9.853666 8.177998 7.379122 8.444388 39 H 13.673372 12.126074 10.249373 9.479333 10.434696 40 H 12.512724 11.527310 9.155978 8.455353 9.008526 41 H 10.078944 9.078751 6.729279 5.976930 6.571978 42 H 3.755953 3.344708 1.087258 2.182196 2.839660 43 H 4.117389 2.780960 1.092472 2.160465 3.509962 16 17 18 19 20 16 C 0.000000 17 C 1.390312 0.000000 18 C 2.440277 1.399671 0.000000 19 C 2.789990 2.386535 1.383098 0.000000 20 C 2.400768 2.734686 2.387310 1.368762 0.000000 21 C 3.577044 4.714614 5.021580 4.297296 3.020506 22 C 4.540629 5.716125 6.141001 5.523950 4.323539 23 C 6.509232 7.707533 8.308896 7.849980 6.713150 24 C 6.610420 7.702025 8.074151 7.450179 6.351698 25 C 7.918603 8.921788 9.173614 8.488500 7.465810 26 C 9.044181 10.082955 10.427661 9.811418 8.781374 27 C 10.272432 11.248992 11.502917 10.842725 9.867734 28 C 10.513182 11.389492 11.473250 10.719986 9.824349 29 C 9.567896 10.380893 10.350818 9.527314 8.672097 30 C 8.239734 9.109630 9.147858 8.342697 7.419978 31 C 11.875517 12.704221 12.726628 11.953858 11.109854 32 H 5.085950 5.349503 5.607921 5.499349 5.186244 33 H 4.357058 5.509987 6.415425 6.289764 5.291714 34 H 1.082547 2.132203 3.404900 3.871119 3.401130 35 H 3.406581 2.146605 1.088814 2.178137 3.390796 36 H 3.964879 4.883254 4.881172 3.924823 2.707829 37 H 7.370898 8.575508 9.254371 8.864434 7.742543 38 H 9.087280 10.193316 10.675417 10.147480 9.076894 39 H 11.152752 12.153167 12.467359 11.849497 10.864016 40 H 9.981450 10.697745 10.527957 9.641095 8.875139 41 H 7.575063 8.377439 8.302783 7.425184 6.540143 42 H 4.073298 5.032120 5.120252 4.191387 2.938973 43 H 4.481678 5.720663 6.187932 5.508164 4.195052 21 22 23 24 25 21 C 0.000000 22 C 1.384719 0.000000 23 C 3.813521 2.443739 0.000000 24 C 3.545552 2.238169 1.403985 0.000000 25 C 4.824762 3.621800 2.559634 1.476033 0.000000 26 C 6.048977 4.752847 3.028089 2.515897 1.405301 27 C 7.249072 6.012358 4.416014 3.788535 2.428780 28 C 7.444506 6.358841 5.234243 4.281845 2.805999 29 C 6.493552 5.569280 4.983758 3.769793 2.428742 30 C 5.124681 4.181851 3.806114 2.488477 1.405883 31 C 8.826962 7.775742 6.641767 5.714751 4.238922 32 H 6.659050 7.861424 9.909587 10.069702 11.415243 33 H 4.677888 5.293952 6.636513 7.239091 8.686375 34 H 3.900098 4.641412 6.316619 6.645636 8.018807 35 H 6.055415 7.135278 9.253469 8.985832 10.024767 36 H 1.083971 2.089098 4.476954 3.882836 4.940533 37 H 4.860030 3.506191 1.080635 2.237081 2.944705 38 H 6.233868 4.869099 2.721041 2.752444 2.169398 39 H 8.184430 6.901168 5.068500 4.663477 3.411506 40 H 6.971536 6.208407 5.928745 4.637073 3.411898 41 H 4.493590 3.791674 4.081649 2.678945 2.152080 42 H 2.709059 3.898568 6.118810 5.923258 7.117158 43 H 2.762834 3.467102 5.207538 5.373490 6.687855 26 27 28 29 30 26 C 0.000000 27 C 1.388743 0.000000 28 C 2.417374 1.405078 0.000000 29 C 2.796309 2.432822 1.405613 0.000000 30 C 2.421718 2.796288 2.417285 1.388073 0.000000 31 C 3.726905 2.457735 1.432924 2.459688 3.727672 32 H 12.553603 13.805592 14.029755 13.026627 11.696303 33 H 9.541520 10.894349 11.456108 10.761370 9.390841 34 H 9.030520 10.314169 10.694936 9.862221 8.513761 35 H 11.274919 12.304938 12.222523 11.083622 9.934750 36 H 6.273863 7.347470 7.337029 6.238228 4.936333 37 H 2.891340 4.228050 5.281382 5.316927 4.325525 38 H 1.084123 2.131360 3.391689 3.880305 3.412179 39 H 2.149701 1.084074 2.160731 3.414778 3.880353 40 H 3.880524 3.414620 2.160999 1.084225 2.149539 41 H 3.400625 3.879501 3.401798 2.147202 1.083257 42 H 8.327686 9.478327 9.587301 8.560763 7.272177 43 H 7.705703 8.956048 9.312615 8.494902 7.167856 31 32 33 34 35 31 C 0.000000 32 H 15.391426 0.000000 33 H 12.876729 4.170896 0.000000 34 H 12.084383 5.291136 3.901697 0.000000 35 H 13.432962 6.256024 7.399012 4.272309 0.000000 36 H 8.656848 6.853397 5.460866 4.524893 5.861474 37 H 6.616367 10.747121 7.247162 7.071234 10.184450 38 H 4.587189 12.552333 9.271899 8.945103 11.550795 39 H 2.679043 14.687762 11.610137 11.126779 13.270721 40 H 2.681505 13.368961 11.389278 10.375913 11.203224 41 H 4.604028 10.953642 8.965775 7.962327 9.076068 42 H 10.912139 4.599146 3.845543 4.541464 6.155688 43 H 10.688959 5.144016 2.782050 4.537966 7.269428 36 37 38 39 40 36 H 0.000000 37 H 5.554818 0.000000 38 H 6.630814 2.218603 0.000000 39 H 8.348848 4.669097 2.453127 0.000000 40 H 6.558759 6.341758 4.964487 4.309724 0.000000 41 H 4.126451 4.810711 4.306623 4.963573 2.478977 42 H 2.694099 7.093411 8.503861 10.412100 8.894338 43 H 3.313054 6.039770 7.673401 9.779781 9.022674 41 42 43 41 H 0.000000 42 H 6.531833 0.000000 43 H 6.654475 1.781787 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): 0.3098949 0.0577928 0.0546317 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 2787.4025928789 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-56841.chk" B after Tr= -0.000086 0.000051 -0.000035 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 3.44D-15 for 2427. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 3033 2943. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2427. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2188 1854. Error on total polarization charges = 0.00847 SCF Done: E(RB3LYP) = -1754.74508033 A.U. after 5 cycles NFock= 5 Conv=0.82D-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 0.000000634 0.000000548 -0.000000755 2 9 -0.000000902 0.000000459 0.000000085 3 9 -0.000001338 -0.000000417 -0.000000822 4 8 -0.000000522 0.000001373 0.000000679 5 1 -0.000000584 -0.000000065 -0.000000270 6 7 -0.000000420 0.000000940 -0.000000746 7 7 -0.000002022 0.000000374 -0.000000156 8 7 0.000000639 0.000000275 -0.000000322 9 7 0.000000209 0.000000722 0.000000512 10 7 0.000001372 -0.000000537 0.000000259 11 6 0.000000237 -0.000000943 -0.000000640 12 6 -0.000002156 0.000000038 0.000000117 13 6 0.000000677 0.000000203 -0.000000033 14 6 0.000000285 -0.000002702 0.000000542 15 6 -0.000001784 0.000002013 -0.000001750 16 6 -0.000000386 -0.000000564 0.000000513 17 6 -0.000000046 0.000000709 0.000001071 18 6 -0.000000573 0.000000880 0.000000303 19 6 -0.000000881 -0.000000023 -0.000000521 20 6 0.000002253 0.000000476 0.000002132 21 6 0.000000065 0.000000855 -0.000000163 22 6 -0.000000486 -0.000001670 -0.000000242 23 6 -0.000000575 -0.000000317 0.000000270 24 6 0.000000862 -0.000000203 -0.000000561 25 6 0.000000561 -0.000000167 -0.000000082 26 6 0.000000298 -0.000000230 0.000000711 27 6 0.000000903 -0.000000907 -0.000000483 28 6 0.000000966 -0.000000082 0.000000171 29 6 0.000000885 -0.000000473 0.000000157 30 6 0.000000526 0.000000117 0.000000365 31 6 0.000000730 -0.000000293 0.000000504 32 1 -0.000000717 0.000000289 -0.000000300 33 1 -0.000000497 -0.000000045 -0.000000850 34 1 -0.000000454 0.000000369 -0.000000401 35 1 -0.000000173 0.000000831 0.000000480 36 1 0.000000190 -0.000000132 0.000000249 37 1 0.000000078 -0.000000181 -0.000000124 38 1 0.000000391 -0.000000362 -0.000000134 39 1 0.000000740 -0.000000468 0.000000119 40 1 0.000000923 -0.000000195 0.000000364 41 1 0.000000578 -0.000000210 0.000000317 42 1 -0.000000485 -0.000000101 -0.000000101 43 1 -0.000000000 -0.000000179 -0.000000466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002702 RMS 0.000000760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001645 RMS 0.000000305 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= -1.61D-10 DEPred=-2.80D-10 R= 5.76D-01 Trust test= 5.76D-01 RLast= 2.95D-04 DXMaxT set to 1.19D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00065 0.00311 0.00423 0.00704 0.00986 Eigenvalues --- 0.01236 0.01474 0.01482 0.01622 0.01733 Eigenvalues --- 0.01757 0.01765 0.01949 0.02014 0.02018 Eigenvalues --- 0.02047 0.02083 0.02088 0.02117 0.02126 Eigenvalues --- 0.02130 0.02141 0.02159 0.02166 0.02201 Eigenvalues --- 0.02242 0.02289 0.02317 0.02420 0.02449 Eigenvalues --- 0.02475 0.03575 0.04655 0.04698 0.05439 Eigenvalues --- 0.05585 0.06394 0.06659 0.07244 0.07578 Eigenvalues --- 0.07905 0.08141 0.09513 0.12643 0.13199 Eigenvalues --- 0.14880 0.15755 0.15919 0.15974 0.15990 Eigenvalues --- 0.15999 0.16005 0.16008 0.16020 0.16128 Eigenvalues --- 0.16351 0.17056 0.19136 0.20760 0.22041 Eigenvalues --- 0.22779 0.22996 0.23424 0.23625 0.23847 Eigenvalues --- 0.23927 0.24070 0.24338 0.24782 0.25017 Eigenvalues --- 0.25077 0.25142 0.25313 0.25595 0.25790 Eigenvalues --- 0.26739 0.27710 0.31327 0.32699 0.33519 Eigenvalues --- 0.34424 0.34647 0.35014 0.35094 0.35297 Eigenvalues --- 0.35379 0.35396 0.35487 0.35576 0.35654 Eigenvalues --- 0.35886 0.35932 0.36326 0.37433 0.38712 Eigenvalues --- 0.39199 0.39838 0.40614 0.41258 0.41904 Eigenvalues --- 0.42511 0.43127 0.44196 0.44733 0.44949 Eigenvalues --- 0.45452 0.46044 0.46084 0.46150 0.48030 Eigenvalues --- 0.48513 0.50044 0.50518 0.50744 0.50929 Eigenvalues --- 0.52537 0.53344 0.53883 0.54935 0.55349 Eigenvalues --- 0.58893 0.64533 1.25645 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-9.16908094D-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. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64129 0.53437 -0.17566 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005578 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 3.38401 -0.00000 0.00000 -0.00000 -0.00000 3.38401 R2 3.21230 0.00000 -0.00000 0.00000 0.00000 3.21230 R3 2.55985 0.00000 -0.00000 0.00000 0.00000 2.55985 R4 2.60740 -0.00000 0.00000 -0.00001 -0.00001 2.60739 R5 1.83126 0.00000 -0.00000 0.00000 0.00000 1.83126 R6 2.68352 -0.00000 0.00000 -0.00000 -0.00000 2.68352 R7 2.57960 -0.00000 0.00000 -0.00000 -0.00000 2.57960 R8 2.50114 0.00000 -0.00000 0.00000 0.00000 2.50114 R9 2.57718 -0.00000 0.00000 -0.00000 -0.00000 2.57718 R10 2.50187 0.00000 -0.00000 0.00000 0.00000 2.50187 R11 2.55639 -0.00000 0.00000 -0.00000 -0.00000 2.55639 R12 2.73851 -0.00000 -0.00000 0.00000 0.00000 2.73851 R13 2.54138 0.00000 -0.00000 0.00000 -0.00000 2.54138 R14 2.54327 -0.00000 -0.00000 0.00000 0.00000 2.54327 R15 2.19911 -0.00000 0.00000 -0.00000 -0.00000 2.19911 R16 2.04347 -0.00000 -0.00000 0.00000 0.00000 2.04347 R17 2.04038 -0.00000 -0.00000 0.00000 0.00000 2.04038 R18 2.94569 0.00000 -0.00000 0.00000 0.00000 2.94569 R19 2.05462 -0.00000 -0.00000 0.00000 0.00000 2.05462 R20 2.06447 0.00000 -0.00000 0.00000 0.00000 2.06447 R21 2.97427 0.00000 -0.00000 0.00001 0.00001 2.97428 R22 2.80510 -0.00000 0.00000 -0.00000 -0.00000 2.80510 R23 2.64846 0.00000 -0.00000 0.00000 0.00000 2.64846 R24 2.64305 -0.00000 0.00000 -0.00000 -0.00000 2.64305 R25 2.62731 -0.00000 -0.00000 -0.00000 -0.00000 2.62731 R26 2.04572 0.00000 -0.00000 0.00000 0.00000 2.04572 R27 2.64499 0.00000 0.00000 -0.00000 -0.00000 2.64499 R28 2.61368 -0.00000 0.00000 -0.00000 -0.00000 2.61367 R29 2.05756 -0.00000 -0.00000 0.00000 0.00000 2.05756 R30 2.58658 0.00000 -0.00000 0.00000 0.00000 2.58659 R31 2.61674 -0.00000 -0.00000 0.00000 0.00000 2.61674 R32 2.04841 -0.00000 -0.00000 0.00000 0.00000 2.04841 R33 2.65315 0.00000 -0.00000 -0.00000 -0.00000 2.65315 R34 2.04211 0.00000 -0.00000 0.00000 0.00000 2.04211 R35 2.78930 0.00000 0.00000 -0.00000 -0.00000 2.78930 R36 2.65563 0.00000 -0.00000 0.00000 0.00000 2.65563 R37 2.65673 0.00000 0.00000 -0.00000 -0.00000 2.65673 R38 2.62434 -0.00000 0.00000 -0.00000 -0.00000 2.62434 R39 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04870 R40 2.65521 0.00000 0.00000 0.00000 0.00000 2.65521 R41 2.04860 0.00000 -0.00000 0.00000 0.00000 2.04860 R42 2.65622 -0.00000 0.00000 -0.00000 -0.00000 2.65622 R43 2.70783 0.00000 -0.00000 0.00000 0.00000 2.70783 R44 2.62308 -0.00000 -0.00000 0.00000 0.00000 2.62308 R45 2.04889 0.00000 -0.00000 0.00000 0.00000 2.04889 R46 2.04706 -0.00000 -0.00000 0.00000 0.00000 2.04706 A1 1.55035 -0.00000 0.00000 -0.00000 -0.00000 1.55035 A2 1.90581 0.00000 0.00000 -0.00000 0.00000 1.90581 A3 1.78899 0.00000 -0.00000 0.00000 0.00000 1.78899 A4 1.78498 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0.00001 0.00001 0.06340 D59 -3.13818 -0.00000 0.00000 -0.00000 -0.00000 -3.13818 D60 -0.05182 0.00000 -0.00000 0.00000 0.00000 -0.05182 D61 0.05945 0.00000 0.00000 0.00000 0.00000 0.05946 D62 -3.13738 0.00000 -0.00000 0.00001 0.00001 -3.13737 D63 -3.11672 0.00000 -0.00000 0.00001 0.00000 -3.11671 D64 0.08235 -0.00000 0.00000 0.00000 0.00000 0.08235 D65 0.08085 -0.00000 0.00000 0.00000 0.00000 0.08085 D66 -3.00327 -0.00000 0.00000 -0.00000 -0.00000 -3.00328 D67 -0.03726 0.00000 -0.00000 0.00000 0.00000 -0.03726 D68 3.04414 0.00000 -0.00000 0.00001 0.00000 3.04414 D69 3.06314 0.00000 -0.00000 0.00001 0.00000 3.06315 D70 -0.03446 0.00000 0.00000 -0.00001 -0.00000 -0.03446 D71 0.06705 0.00000 0.00001 0.00000 0.00001 0.06706 D72 -3.12595 0.00000 0.00001 0.00000 0.00001 -3.12594 D73 -3.07792 0.00000 0.00000 -0.00000 0.00000 -3.07792 D74 0.01226 -0.00000 0.00000 0.00000 0.00000 0.01226 D75 0.00547 0.00000 -0.00000 0.00000 0.00000 0.00547 D76 3.13782 0.00000 0.00000 0.00000 0.00000 3.13782 D77 -3.12927 0.00000 -0.00001 0.00000 -0.00001 -3.12928 D78 0.00308 -0.00000 -0.00000 -0.00000 -0.00001 0.00307 D79 -3.09168 -0.00000 -0.00005 0.00001 -0.00005 -3.09173 D80 0.04999 -0.00000 -0.00005 0.00001 -0.00005 0.04994 D81 0.05963 -0.00000 -0.00006 0.00001 -0.00005 0.05959 D82 -3.08188 -0.00000 -0.00006 0.00001 -0.00005 -3.08193 D83 -3.13937 0.00000 -0.00000 0.00000 0.00000 -3.13937 D84 0.00662 0.00000 -0.00001 0.00000 -0.00000 0.00661 D85 0.00215 -0.00000 -0.00000 -0.00000 -0.00000 0.00215 D86 -3.13505 -0.00000 -0.00001 -0.00000 -0.00001 -3.13506 D87 3.13957 -0.00000 0.00000 -0.00000 -0.00000 3.13957 D88 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14066 0.00000 0.00000 0.00000 0.00000 3.14066 D91 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D92 -3.14085 -0.00000 -0.00000 0.00000 -0.00000 -3.14085 D93 3.13651 0.00000 0.00000 0.00000 0.00000 3.13652 D94 -0.00356 0.00000 0.00000 0.00000 0.00000 -0.00356 D95 -0.00081 -0.00000 0.00000 -0.00000 0.00000 -0.00081 D96 3.14135 -0.00000 0.00000 -0.00000 -0.00000 3.14135 D97 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D98 -0.00176 -0.00000 0.00000 -0.00000 0.00000 -0.00176 D99 0.00101 0.00000 -0.00000 -0.00000 -0.00000 0.00100 D100 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D102 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00039 -0.00000 -0.00000 0.00000 -0.00000 0.00039 D104 3.14096 -0.00000 -0.00000 -0.00000 -0.00000 3.14096 D105 -3.14069 -0.00000 -0.00000 0.00000 -0.00000 -3.14069 D106 -0.00013 0.00000 -0.00000 0.00000 -0.00000 -0.00013 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-1.139204D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177630 5.328343 7.730247 2 9 0 -0.351841 7.442102 1.383800 3 9 0 2.912153 10.178840 4.807688 4 8 0 2.683875 5.922121 5.015409 5 1 0 1.734428 5.731505 4.979364 6 7 0 5.246129 6.056351 1.648416 7 7 0 4.962556 8.134910 2.518934 8 7 0 4.760855 7.181991 3.473488 9 7 0 1.861774 7.714352 8.756433 10 7 0 -0.063373 9.165122 15.992885 11 6 0 5.249159 7.407034 1.450826 12 6 0 4.931746 5.954991 2.930083 13 6 0 4.389707 7.547470 4.825793 14 6 0 2.874748 7.325533 5.118167 15 6 0 1.984260 8.111851 4.085714 16 6 0 1.175498 7.414725 3.177899 17 6 0 0.427395 8.131808 2.251022 18 6 0 0.409444 9.531276 2.235390 19 6 0 1.239813 10.203240 3.113973 20 6 0 2.018544 9.507368 3.998762 21 6 0 2.520160 7.837871 6.465463 22 6 0 2.179879 7.114028 7.595820 23 6 0 1.752084 5.487049 9.368328 24 6 0 1.629451 6.833423 9.747025 25 6 0 1.268045 7.313257 11.095290 26 6 0 1.076525 6.424844 12.167164 27 6 0 0.734161 6.896441 13.427715 28 6 0 0.577348 8.276728 13.638574 29 6 0 0.768439 9.174221 12.573802 30 6 0 1.110256 8.692440 11.317699 31 6 0 0.223851 8.767289 14.937675 32 1 0 5.474305 7.865372 0.497635 33 1 0 4.817117 5.044234 3.498578 34 1 0 1.152284 6.333183 3.137457 35 1 0 -0.292589 10.037709 1.574941 36 1 0 2.521380 8.914363 6.592576 37 1 0 1.604461 4.608671 9.980238 38 1 0 1.196839 5.356326 12.028905 39 1 0 0.588984 6.204101 14.249180 40 1 0 0.647844 10.239318 12.736805 41 1 0 1.258192 9.379401 10.493293 42 1 0 4.641752 8.596389 4.961335 43 1 0 4.959730 6.938407 5.531208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.151475 0.000000 3 F 5.710359 5.465016 0.000000 4 O 2.824749 4.971367 4.267894 0.000000 5 H 2.815374 4.495191 4.603835 0.969063 0.000000 6 N 6.850866 5.773006 5.694152 4.233180 4.851060 7 N 6.541439 5.478259 3.690556 4.039952 4.717084 8 N 5.313103 5.529386 3.765487 2.877262 3.678428 9 N 2.616460 7.702592 4.771748 4.228854 4.267804 10 N 9.381586 14.713170 11.618520 11.771551 11.675593 11 C 7.292899 5.601511 4.940955 4.635936 5.254647 12 C 5.569508 5.702524 5.044310 3.066365 3.804253 13 C 4.272431 5.860093 3.017881 2.363806 3.220530 14 C 3.361206 4.936594 2.870394 1.420055 1.964821 15 C 4.589982 3.634044 2.377956 2.479660 2.554814 16 C 5.106969 2.356333 3.648632 2.807046 2.528024 17 C 6.398801 1.354613 4.111072 4.197172 3.861818 18 C 7.140350 2.381052 3.646864 5.091910 4.870651 19 C 6.778946 3.626395 2.380334 4.901913 4.870394 20 C 5.604779 4.089263 1.379773 3.785529 3.911450 21 C 2.831032 5.850497 2.895170 2.408227 2.694929 22 C 1.790740 6.716133 4.207491 2.886724 2.992598 23 C 1.699878 8.485365 6.645157 4.472743 4.395803 24 C 2.575492 8.616237 6.101982 4.932593 4.894470 25 C 4.011327 9.846506 7.102717 6.395685 6.334351 26 C 4.701168 10.925017 8.463090 7.347374 7.251071 27 C 6.083064 12.105083 9.477481 8.690085 8.586748 28 C 6.794277 12.318258 9.330267 9.183714 9.099390 29 C 6.343234 11.378550 8.118946 8.448334 8.394100 30 C 5.032518 10.118469 6.916390 7.061855 7.023618 31 C 8.221351 13.630666 10.575257 10.611223 10.519780 32 H 8.343576 5.908335 5.522075 5.654468 6.214979 33 H 4.995461 6.077844 5.630883 2.760830 3.488272 34 H 4.811940 2.562695 4.547075 2.457935 2.023247 35 H 8.134366 2.603309 4.554223 6.134674 5.851691 36 H 3.777830 6.128156 2.222033 3.386351 3.654084 37 H 2.430824 9.260356 7.713113 5.247839 5.127025 38 H 4.409217 10.957515 8.851267 7.191699 7.079957 39 H 6.766627 12.959005 10.504163 9.472624 9.352266 40 H 7.177990 11.735182 8.246310 9.077641 9.037639 41 H 4.989074 9.451359 5.975014 6.632690 6.628526 42 H 4.941548 6.250368 2.349313 3.314803 4.081717 43 H 3.894632 6.757772 3.900828 2.545271 3.487652 6 7 8 9 10 6 N 0.000000 7 N 2.271260 0.000000 8 N 2.198510 1.363786 0.000000 9 N 8.045293 6.978403 6.049593 0.000000 10 N 15.608302 14.417652 13.562495 7.627396 0.000000 11 C 1.365063 1.323933 2.092904 8.058580 15.581571 12 C 1.323549 2.218567 1.352784 6.816629 14.348971 13 C 3.612841 2.448437 1.449156 4.676347 12.130568 14 C 4.390153 3.430750 2.506585 3.796614 11.413858 15 C 4.561282 3.365350 2.991478 4.689202 12.127774 16 C 4.555715 3.910845 3.605041 5.628569 12.993174 17 C 5.281179 4.543069 4.601679 6.674735 13.789395 18 C 5.984411 4.770856 5.097726 6.923473 13.770487 19 C 5.949380 4.300103 4.653486 6.198286 12.986237 20 C 5.277400 3.569418 3.633670 5.086739 12.178280 21 C 5.814522 4.650659 3.795103 2.386896 9.960322 22 C 6.774378 5.878798 4.864121 1.344842 8.930278 23 C 8.492909 8.014519 6.831886 2.312429 7.791589 24 C 8.903465 8.065282 7.020289 1.345840 6.878462 25 C 10.327071 9.374349 8.385035 2.446149 5.402640 26 C 11.321018 10.541058 9.472463 3.729951 4.841966 27 C 12.641815 11.764975 10.741621 4.874563 3.516116 28 C 13.057239 11.953935 11.046680 5.079500 2.596642 29 C 12.212080 10.944001 10.135289 4.230710 3.518824 30 C 10.842022 9.621295 8.782936 2.842801 4.843367 31 C 14.462948 13.307154 12.430814 6.480680 1.163718 32 H 2.156135 2.102423 3.135558 9.015593 16.506302 33 H 2.152100 3.245479 2.138645 6.596106 14.032413 34 H 4.365025 4.259926 3.722254 5.829571 13.219673 35 H 6.821584 5.668185 6.107119 7.849401 14.446144 36 H 6.327497 4.812635 4.212489 2.560738 9.752418 37 H 9.207431 8.909670 7.676105 3.348009 7.726244 38 H 11.164289 10.599090 9.446185 4.087971 5.639876 39 H 13.434660 12.667077 11.596392 5.837048 3.497673 40 H 12.711955 11.289383 10.586460 4.867488 3.501684 41 H 10.255640 8.880399 8.147080 2.480601 5.660209 42 H 4.218116 2.506233 2.056306 4.786338 12.006530 43 H 3.992008 3.241207 2.081609 4.538887 11.816790 11 12 13 14 15 11 C 0.000000 12 C 2.096993 0.000000 13 C 3.485510 2.534465 0.000000 14 C 4.369652 3.301112 1.558794 0.000000 15 C 4.254288 3.830823 2.579228 1.573920 0.000000 16 C 4.424653 4.037528 3.614459 2.580706 1.401503 17 C 4.941156 5.048647 4.761388 3.854885 2.406309 18 C 5.343294 5.807205 5.146666 4.387873 2.813986 19 C 5.163302 5.631324 4.461533 3.869238 2.423301 20 C 4.619551 4.716800 3.185529 2.597413 1.398643 21 C 5.725351 4.675457 2.503609 1.484396 2.454681 22 C 6.875121 5.539426 3.569911 2.581927 3.654417 23 C 8.865818 7.195848 5.642430 4.764900 5.903347 24 C 9.069633 7.625451 5.687478 4.818638 5.814698 25 C 10.434259 9.051972 7.007583 6.189318 7.091183 26 C 11.541901 10.020337 8.132232 7.330294 8.305408 27 C 12.809831 11.344881 9.369093 8.591555 9.503312 28 C 13.081413 11.790803 9.629694 8.875819 9.657314 29 C 12.121072 10.986259 8.705834 7.964966 8.640283 30 C 10.776732 9.615067 7.362784 6.589087 7.307706 31 C 14.456801 13.200589 11.004202 10.272714 11.013341 32 H 1.081359 3.140180 4.473294 5.329018 5.011534 33 H 3.156386 1.079724 2.865374 3.405905 4.216644 34 H 4.558757 3.803994 3.847841 2.806217 2.180605 35 H 6.135701 6.767472 6.220388 5.471962 3.898327 36 H 6.012521 5.289764 2.912141 2.196163 2.686424 37 H 9.688422 7.911264 6.554574 5.712679 6.867454 38 H 11.511840 9.853756 8.178040 7.379123 8.444361 39 H 13.673410 12.126154 10.249408 9.479332 10.434670 40 H 12.512683 11.527318 9.155965 8.455347 9.008523 41 H 10.078901 9.078752 6.729258 5.976923 6.571980 42 H 3.755953 3.344707 1.087258 2.182195 2.839675 43 H 4.117390 2.780961 1.092472 2.160467 3.509964 16 17 18 19 20 16 C 0.000000 17 C 1.390312 0.000000 18 C 2.440277 1.399671 0.000000 19 C 2.789989 2.386533 1.383097 0.000000 20 C 2.400770 2.734688 2.387312 1.368763 0.000000 21 C 3.577044 4.714613 5.021580 4.297294 3.020505 22 C 4.540620 5.716113 6.140989 5.523939 4.323533 23 C 6.509209 7.707503 8.308867 7.849958 6.713137 24 C 6.610401 7.702001 8.074126 7.450159 6.351685 25 C 7.918582 8.921760 9.173584 8.488475 7.465794 26 C 9.044144 10.082905 10.427611 9.811381 8.781352 27 C 10.272396 11.248943 11.502867 10.842687 9.867711 28 C 10.513161 11.389461 11.473216 10.719959 9.824331 29 C 9.567890 10.380883 10.350804 9.527299 8.672085 30 C 8.239730 9.109623 9.147848 8.342686 7.419968 31 C 11.875495 12.704189 12.726593 11.953830 11.109836 32 H 5.085925 5.349453 5.607838 5.499252 5.186166 33 H 4.357000 5.509916 6.415355 6.289704 5.291669 34 H 1.082547 2.132201 3.404899 3.871118 3.401133 35 H 3.406582 2.146607 1.088814 2.178136 3.390797 36 H 3.964887 4.883263 4.881181 3.924830 2.707835 37 H 7.370872 8.575474 9.254339 8.864410 7.742529 38 H 9.087231 10.193250 10.675353 10.147435 9.076869 39 H 11.152707 12.153106 12.467297 11.849452 10.863990 40 H 9.981454 10.697749 10.527957 9.641089 8.875131 41 H 7.575076 8.377455 8.302795 7.425187 6.540141 42 H 4.073315 5.032141 5.120276 4.191409 2.938988 43 H 4.481669 5.720655 6.187932 5.508171 4.195060 21 22 23 24 25 21 C 0.000000 22 C 1.384719 0.000000 23 C 3.813520 2.443738 0.000000 24 C 3.545551 2.238167 1.403985 0.000000 25 C 4.824760 3.621798 2.559634 1.476033 0.000000 26 C 6.048977 4.752846 3.028089 2.515896 1.405301 27 C 7.249071 6.012357 4.416013 3.788534 2.428780 28 C 7.444503 6.358840 5.234244 4.281845 2.805999 29 C 6.493548 5.569278 4.983759 3.769793 2.428742 30 C 5.124676 4.181848 3.806116 2.488477 1.405883 31 C 8.826960 7.775740 6.641768 5.714751 4.238923 32 H 6.659031 7.861424 9.909619 10.069709 11.415242 33 H 4.677908 5.294003 6.636602 7.239165 8.686450 34 H 3.900102 4.641409 6.316602 6.645625 8.018794 35 H 6.055415 7.135265 9.253437 8.985803 10.024733 36 H 1.083971 2.089097 4.476952 3.882834 4.940529 37 H 4.860029 3.506190 1.080636 2.237082 2.944708 38 H 6.233870 4.869099 2.721039 2.752444 2.169398 39 H 8.184430 6.901168 5.068499 4.663477 3.411506 40 H 6.971531 6.208405 5.928747 4.637074 3.411899 41 H 4.493583 3.791671 4.081652 2.678946 2.152080 42 H 2.709041 3.898554 6.118805 5.923246 7.117144 43 H 2.762856 3.467137 5.207584 5.373537 6.687904 26 27 28 29 30 26 C 0.000000 27 C 1.388742 0.000000 28 C 2.417374 1.405078 0.000000 29 C 2.796309 2.432822 1.405613 0.000000 30 C 2.421718 2.796288 2.417285 1.388074 0.000000 31 C 3.726906 2.457735 1.432925 2.459688 3.727673 32 H 12.553624 13.805606 14.029742 13.026590 11.696270 33 H 9.541619 10.894446 11.456185 10.761425 9.390893 34 H 9.030491 10.314141 10.694923 9.862223 8.513766 35 H 11.274860 12.304879 12.222483 11.083607 9.934740 36 H 6.273862 7.347468 7.337024 6.238220 4.936325 37 H 2.891340 4.228051 5.281385 5.316931 4.325530 38 H 1.084123 2.131360 3.391689 3.880305 3.412179 39 H 2.149701 1.084074 2.160731 3.414778 3.880353 40 H 3.880524 3.414620 2.160999 1.084226 2.149539 41 H 3.400625 3.879501 3.401798 2.147202 1.083257 42 H 8.327690 9.478327 9.587285 8.560730 7.272142 43 H 7.705773 8.956116 9.312666 8.494935 7.167883 31 32 33 34 35 31 C 0.000000 32 H 15.391408 0.000000 33 H 12.876807 4.170896 0.000000 34 H 12.084370 5.291137 3.901641 0.000000 35 H 13.432920 6.255933 7.398937 4.272309 0.000000 36 H 8.656844 6.853353 5.460872 4.524904 5.861483 37 H 6.616371 10.747165 7.247261 7.071213 10.184413 38 H 4.587190 12.552379 9.272016 8.945060 11.550720 39 H 2.679044 14.687790 11.610247 11.126741 13.270647 40 H 2.681505 13.368904 11.389318 10.375926 11.203226 41 H 4.604028 10.953587 8.965805 7.962348 9.076084 42 H 10.912122 4.599146 3.845545 4.541478 6.155712 43 H 10.689012 5.144017 2.782052 4.537950 7.269428 36 37 38 39 40 36 H 0.000000 37 H 5.554816 0.000000 38 H 6.630815 2.218599 0.000000 39 H 8.348848 4.669096 2.453127 0.000000 40 H 6.558749 6.341763 4.964487 4.309724 0.000000 41 H 4.126439 4.810717 4.306624 4.963573 2.478977 42 H 2.694074 7.093407 8.503880 10.412110 8.894293 43 H 3.313073 6.039815 7.673487 9.779860 9.022693 41 42 43 41 H 0.000000 42 H 6.531779 0.000000 43 H 6.654481 1.781788 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): 0.3098978 0.0577927 0.0546318 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 2787.4047377572 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-56841.chk" B after Tr= 0.000074 -0.000045 0.000028 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 3072. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2929 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3072. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1970 1853. Error on total polarization charges = 0.00847 SCF Done: E(RB3LYP) = -1754.74508033 A.U. after 5 cycles NFock= 5 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 0.000000116 0.000000179 -0.000000417 2 9 -0.000000895 0.000000482 0.000000239 3 9 -0.000000348 -0.000000096 -0.000000270 4 8 -0.000000774 0.000000602 0.000000062 5 1 -0.000000046 0.000000091 -0.000000237 6 7 -0.000001027 0.000000311 -0.000000420 7 7 -0.000000812 0.000000165 0.000000045 8 7 -0.000000235 -0.000000093 -0.000000305 9 7 0.000000151 0.000000089 0.000000532 10 7 0.000001215 -0.000000458 0.000000480 11 6 -0.000000101 -0.000000328 -0.000000713 12 6 -0.000000878 0.000000028 -0.000000280 13 6 0.000000118 0.000000324 -0.000000516 14 6 0.000000187 -0.000001347 0.000000212 15 6 -0.000001089 0.000001562 -0.000001154 16 6 -0.000000300 -0.000000103 0.000000424 17 6 -0.000000312 0.000000571 0.000000440 18 6 -0.000000439 0.000000749 0.000000173 19 6 -0.000000318 0.000000286 0.000000073 20 6 0.000000325 -0.000000092 0.000001283 21 6 -0.000000113 0.000000583 0.000000419 22 6 -0.000000047 -0.000000775 -0.000000576 23 6 -0.000000142 -0.000000225 0.000000499 24 6 0.000000537 -0.000000215 -0.000000712 25 6 0.000000431 -0.000000412 0.000000170 26 6 0.000000436 -0.000000334 0.000000439 27 6 0.000000815 -0.000000853 -0.000000096 28 6 0.000000811 -0.000000073 0.000000369 29 6 0.000000842 -0.000000278 0.000000126 30 6 0.000000530 0.000000121 0.000000407 31 6 0.000001073 -0.000000526 0.000000042 32 1 -0.000000757 0.000000280 -0.000000332 33 1 -0.000000508 0.000000152 -0.000000715 34 1 -0.000000456 0.000000433 -0.000000061 35 1 -0.000000241 0.000000648 0.000000523 36 1 0.000000135 -0.000000147 0.000000027 37 1 0.000000126 -0.000000011 -0.000000200 38 1 0.000000408 -0.000000180 -0.000000031 39 1 0.000000772 -0.000000388 0.000000047 40 1 0.000000918 -0.000000324 0.000000335 41 1 0.000000555 -0.000000236 0.000000316 42 1 -0.000000347 -0.000000158 -0.000000239 43 1 -0.000000315 -0.000000009 -0.000000407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001562 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000784 RMS 0.000000145 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 23 DE= -1.07D-10 DEPred=-1.14D-10 R= 9.38D-01 Trust test= 9.38D-01 RLast= 1.61D-04 DXMaxT set to 1.19D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00065 0.00336 0.00423 0.00694 0.00978 Eigenvalues --- 0.01212 0.01474 0.01489 0.01619 0.01733 Eigenvalues --- 0.01756 0.01779 0.01950 0.02014 0.02018 Eigenvalues --- 0.02058 0.02083 0.02088 0.02101 0.02127 Eigenvalues --- 0.02130 0.02159 0.02160 0.02166 0.02236 Eigenvalues --- 0.02271 0.02285 0.02317 0.02421 0.02452 Eigenvalues --- 0.02470 0.03659 0.04584 0.04778 0.05475 Eigenvalues --- 0.05566 0.06356 0.06475 0.07240 0.07520 Eigenvalues --- 0.07794 0.08141 0.09563 0.12313 0.12860 Eigenvalues --- 0.15054 0.15749 0.15896 0.15977 0.15991 Eigenvalues --- 0.16001 0.16005 0.16008 0.16024 0.16134 Eigenvalues --- 0.16327 0.17183 0.19328 0.20142 0.22038 Eigenvalues --- 0.22659 0.22958 0.23291 0.23653 0.23836 Eigenvalues --- 0.23977 0.24047 0.24413 0.24847 0.25025 Eigenvalues --- 0.25078 0.25169 0.25359 0.25629 0.25783 Eigenvalues --- 0.26566 0.27548 0.31503 0.32773 0.33479 Eigenvalues --- 0.34439 0.34644 0.35013 0.35119 0.35290 Eigenvalues --- 0.35376 0.35396 0.35480 0.35578 0.35683 Eigenvalues --- 0.35894 0.35942 0.36416 0.37516 0.38777 Eigenvalues --- 0.39219 0.39810 0.40769 0.41266 0.41906 Eigenvalues --- 0.42546 0.43482 0.44431 0.44756 0.44949 Eigenvalues --- 0.45586 0.46024 0.46073 0.46146 0.48148 Eigenvalues --- 0.48533 0.49689 0.50491 0.50662 0.50892 Eigenvalues --- 0.52499 0.53160 0.53938 0.54942 0.56263 Eigenvalues --- 0.59161 0.64566 1.25718 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.79626729D-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: 0.57821 0.42179 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002388 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 3.38401 -0.00000 0.00000 -0.00000 -0.00000 3.38401 R2 3.21230 0.00000 -0.00000 0.00000 0.00000 3.21231 R3 2.55985 0.00000 -0.00000 0.00000 0.00000 2.55985 R4 2.60739 -0.00000 0.00000 -0.00001 -0.00000 2.60739 R5 1.83126 -0.00000 -0.00000 0.00000 0.00000 1.83126 R6 2.68352 -0.00000 0.00000 -0.00000 -0.00000 2.68351 R7 2.57960 -0.00000 0.00000 -0.00000 -0.00000 2.57959 R8 2.50114 -0.00000 -0.00000 0.00000 0.00000 2.50114 R9 2.57718 -0.00000 0.00000 -0.00000 -0.00000 2.57718 R10 2.50187 0.00000 -0.00000 0.00000 0.00000 2.50187 R11 2.55639 -0.00000 0.00000 -0.00000 -0.00000 2.55639 R12 2.73851 -0.00000 -0.00000 0.00000 0.00000 2.73851 R13 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R14 2.54327 -0.00000 -0.00000 0.00000 -0.00000 2.54327 R15 2.19911 0.00000 0.00000 -0.00000 -0.00000 2.19911 R16 2.04347 -0.00000 -0.00000 0.00000 0.00000 2.04347 R17 2.04038 -0.00000 -0.00000 -0.00000 -0.00000 2.04038 R18 2.94569 0.00000 -0.00000 0.00000 0.00000 2.94569 R19 2.05462 -0.00000 -0.00000 -0.00000 -0.00000 2.05462 R20 2.06447 -0.00000 -0.00000 0.00000 0.00000 2.06447 R21 2.97428 0.00000 -0.00000 0.00001 0.00000 2.97428 R22 2.80510 0.00000 0.00000 -0.00000 -0.00000 2.80510 R23 2.64846 -0.00000 -0.00000 0.00000 0.00000 2.64846 R24 2.64305 -0.00000 0.00000 -0.00000 -0.00000 2.64305 R25 2.62731 0.00000 0.00000 -0.00000 -0.00000 2.62731 R26 2.04572 -0.00000 -0.00000 0.00000 0.00000 2.04572 R27 2.64499 0.00000 0.00000 -0.00000 0.00000 2.64499 R28 2.61367 -0.00000 0.00000 -0.00000 -0.00000 2.61367 R29 2.05756 -0.00000 -0.00000 -0.00000 -0.00000 2.05756 R30 2.58659 0.00000 -0.00000 0.00000 0.00000 2.58659 R31 2.61674 -0.00000 -0.00000 0.00000 0.00000 2.61674 R32 2.04841 -0.00000 -0.00000 -0.00000 -0.00000 2.04841 R33 2.65315 -0.00000 0.00000 -0.00000 -0.00000 2.65315 R34 2.04211 -0.00000 -0.00000 0.00000 -0.00000 2.04211 R35 2.78930 0.00000 0.00000 -0.00000 -0.00000 2.78930 R36 2.65563 0.00000 -0.00000 0.00000 0.00000 2.65563 R37 2.65673 0.00000 0.00000 0.00000 0.00000 2.65673 R38 2.62434 -0.00000 0.00000 -0.00000 -0.00000 2.62434 R39 2.04870 -0.00000 -0.00000 0.00000 0.00000 2.04870 R40 2.65521 0.00000 -0.00000 0.00000 0.00000 2.65521 R41 2.04860 -0.00000 -0.00000 0.00000 0.00000 2.04860 R42 2.65622 0.00000 0.00000 -0.00000 -0.00000 2.65622 R43 2.70783 -0.00000 -0.00000 0.00000 0.00000 2.70784 R44 2.62308 -0.00000 -0.00000 0.00000 -0.00000 2.62308 R45 2.04889 -0.00000 -0.00000 0.00000 0.00000 2.04889 R46 2.04706 -0.00000 -0.00000 -0.00000 -0.00000 2.04706 A1 1.55035 0.00000 0.00000 -0.00000 -0.00000 1.55035 A2 1.90581 0.00000 -0.00000 0.00000 0.00000 1.90581 A3 1.78899 0.00000 -0.00000 0.00000 0.00000 1.78899 A4 1.78498 0.00000 0.00000 -0.00000 0.00000 1.78498 A5 1.91126 -0.00000 -0.00000 0.00000 0.00000 1.91126 A6 2.11158 -0.00000 -0.00000 0.00000 0.00000 2.11158 A7 2.26004 0.00000 0.00000 -0.00000 -0.00000 2.26004 A8 1.96476 -0.00000 0.00000 -0.00000 -0.00000 1.96476 A9 2.01167 -0.00000 -0.00000 -0.00000 -0.00000 2.01167 A10 2.15010 0.00000 -0.00000 0.00000 0.00000 2.15010 A11 2.12139 -0.00000 0.00000 -0.00000 -0.00000 2.12139 A12 1.92786 0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.21389 -0.00000 0.00000 -0.00000 -0.00000 2.21389 A14 2.14143 0.00000 -0.00000 0.00000 0.00000 2.14143 A15 1.96929 -0.00000 0.00000 -0.00000 -0.00000 1.96929 A16 1.87577 0.00000 0.00000 0.00000 0.00000 1.87577 A17 1.90531 0.00000 -0.00000 -0.00000 -0.00000 1.90531 A18 1.91694 -0.00000 0.00000 -0.00000 -0.00000 1.91694 A19 1.88243 -0.00000 -0.00000 0.00000 0.00000 1.88243 A20 1.91388 0.00000 -0.00000 0.00000 0.00000 1.91389 A21 1.83151 0.00000 -0.00000 0.00000 0.00000 1.83151 A22 1.95004 0.00000 0.00000 0.00000 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0.00000 -0.00000 0.06339 D59 -3.13818 0.00000 0.00000 -0.00000 0.00000 -3.13818 D60 -0.05182 0.00000 -0.00000 0.00000 0.00000 -0.05182 D61 0.05946 0.00000 -0.00000 0.00001 0.00000 0.05946 D62 -3.13737 0.00000 -0.00000 0.00001 0.00001 -3.13736 D63 -3.11671 -0.00000 -0.00000 0.00000 -0.00000 -3.11671 D64 0.08235 -0.00000 -0.00000 -0.00000 -0.00000 0.08235 D65 0.08085 -0.00000 -0.00000 -0.00000 -0.00000 0.08084 D66 -3.00328 -0.00000 0.00000 -0.00000 -0.00000 -3.00328 D67 -0.03726 0.00000 -0.00000 0.00000 0.00000 -0.03725 D68 3.04414 0.00000 -0.00000 0.00000 0.00000 3.04414 D69 3.06315 -0.00000 -0.00000 0.00000 -0.00000 3.06314 D70 -0.03446 0.00000 0.00000 0.00000 0.00000 -0.03446 D71 0.06706 0.00000 -0.00000 0.00001 0.00000 0.06706 D72 -3.12594 -0.00000 -0.00000 0.00000 -0.00000 -3.12594 D73 -3.07792 0.00000 -0.00000 0.00000 0.00000 -3.07792 D74 0.01226 0.00000 -0.00000 0.00000 -0.00000 0.01226 D75 0.00547 0.00000 -0.00000 0.00000 0.00000 0.00548 D76 3.13782 0.00000 -0.00000 0.00000 0.00000 3.13782 D77 -3.12928 -0.00000 0.00000 0.00000 0.00000 -3.12927 D78 0.00307 -0.00000 0.00000 -0.00000 0.00000 0.00308 D79 -3.09173 0.00000 0.00002 0.00002 0.00004 -3.09169 D80 0.04994 0.00000 0.00002 0.00002 0.00004 0.04998 D81 0.05959 0.00000 0.00002 0.00002 0.00004 0.05963 D82 -3.08193 0.00000 0.00002 0.00002 0.00004 -3.08189 D83 -3.13937 -0.00000 -0.00000 0.00000 0.00000 -3.13937 D84 0.00661 -0.00000 0.00000 0.00000 0.00000 0.00662 D85 0.00215 -0.00000 0.00000 0.00000 0.00000 0.00215 D86 -3.13506 0.00000 0.00000 0.00000 0.00000 -3.13505 D87 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D88 -0.00101 0.00000 0.00000 -0.00000 -0.00000 -0.00101 D89 -0.00195 -0.00000 -0.00000 -0.00000 -0.00000 -0.00195 D90 3.14066 0.00000 -0.00000 -0.00000 -0.00000 3.14066 D91 -0.00078 0.00000 -0.00000 0.00000 -0.00000 -0.00078 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13652 -0.00000 -0.00000 -0.00000 -0.00000 3.13651 D94 -0.00356 -0.00000 -0.00000 -0.00000 -0.00000 -0.00356 D95 -0.00081 -0.00000 -0.00000 -0.00000 -0.00000 -0.00081 D96 3.14135 0.00000 0.00000 -0.00000 0.00000 3.14135 D97 3.13927 -0.00000 -0.00000 -0.00000 -0.00000 3.13927 D98 -0.00176 -0.00000 -0.00000 -0.00000 -0.00000 -0.00176 D99 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D100 -3.14110 0.00000 0.00000 -0.00000 0.00000 -3.14110 D101 -3.14115 -0.00000 -0.00000 -0.00000 -0.00000 -3.14115 D102 -0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D103 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D104 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D105 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D106 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.992575D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177616 5.328341 7.730247 2 9 0 -0.351831 7.442117 1.383792 3 9 0 2.912161 10.178838 4.807695 4 8 0 2.683866 5.922119 5.015410 5 1 0 1.734419 5.731507 4.979359 6 7 0 5.246117 6.056348 1.648412 7 7 0 4.962559 8.134905 2.518938 8 7 0 4.760852 7.181985 3.473489 9 7 0 1.861773 7.714352 8.756434 10 7 0 -0.063367 9.165122 15.992889 11 6 0 5.249159 7.407032 1.450828 12 6 0 4.931733 5.954985 2.930079 13 6 0 4.389706 7.547461 4.825795 14 6 0 2.874747 7.325529 5.118169 15 6 0 1.984263 8.111854 4.085714 16 6 0 1.175502 7.414731 3.177896 17 6 0 0.427405 8.131818 2.251017 18 6 0 0.409461 9.531287 2.235385 19 6 0 1.239828 10.203245 3.113973 20 6 0 2.018553 9.507370 3.998766 21 6 0 2.520160 7.837868 6.465464 22 6 0 2.179873 7.114026 7.595821 23 6 0 1.752069 5.487049 9.368328 24 6 0 1.629446 6.833423 9.747026 25 6 0 1.268043 7.313258 11.095291 26 6 0 1.076566 6.424848 12.167175 27 6 0 0.734204 6.896444 13.427726 28 6 0 0.577350 8.276728 13.638576 29 6 0 0.768399 9.174218 12.573794 30 6 0 1.110214 8.692437 11.317690 31 6 0 0.223855 8.767288 14.937677 32 1 0 5.474308 7.865372 0.497639 33 1 0 4.817097 5.044226 3.498570 34 1 0 1.152286 6.333189 3.137449 35 1 0 -0.292565 10.037724 1.574933 36 1 0 2.521388 8.914360 6.592579 37 1 0 1.604437 4.608672 9.980237 38 1 0 1.196915 5.356332 12.028923 39 1 0 0.589060 6.204107 14.249200 40 1 0 0.647773 10.239313 12.736790 41 1 0 1.258119 9.379397 10.493277 42 1 0 4.641755 8.596379 4.961340 43 1 0 4.959728 6.938394 5.531208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.151478 0.000000 3 F 5.710358 5.465016 0.000000 4 O 2.824747 4.971369 4.267895 0.000000 5 H 2.815377 4.495190 4.603836 0.969063 0.000000 6 N 6.850869 5.772989 5.694151 4.233181 4.851057 7 N 6.541441 5.478253 3.690556 4.039956 4.717085 8 N 5.313105 5.529379 3.765488 2.877265 3.678427 9 N 2.616460 7.702597 4.771745 4.228853 4.267808 10 N 9.381585 14.713180 11.618518 11.771550 11.675597 11 C 7.292903 5.601500 4.940954 4.635940 5.254647 12 C 5.569511 5.702509 5.044309 3.066365 3.804249 13 C 4.272432 5.860090 3.017883 2.363806 3.220531 14 C 3.361205 4.936595 2.870396 1.420054 1.964821 15 C 4.589983 3.634043 2.377956 2.479661 2.554814 16 C 5.106971 2.356333 3.648633 2.807047 2.528023 17 C 6.398803 1.354613 4.111071 4.197173 3.861817 18 C 7.140352 2.381052 3.646863 5.091911 4.870651 19 C 6.778946 3.626395 2.380333 4.901913 4.870393 20 C 5.604778 4.089264 1.379772 3.785530 3.911450 21 C 2.831031 5.850500 2.895169 2.408226 2.694932 22 C 1.790739 6.716136 4.207489 2.886723 2.992601 23 C 1.699879 8.485370 6.645155 4.472743 4.395807 24 C 2.575492 8.616244 6.101979 4.932592 4.894475 25 C 4.011326 9.846513 7.102714 6.395684 6.334356 26 C 4.701167 10.925041 8.463085 7.347373 7.251082 27 C 6.083063 12.105106 9.477476 8.690084 8.586758 28 C 6.794276 12.318266 9.330264 9.183713 9.099395 29 C 6.343234 11.378543 8.118946 8.448333 8.394099 30 C 5.032518 10.118459 6.916389 7.061854 7.023616 31 C 8.221350 13.630675 10.575254 10.611222 10.519785 32 H 8.343580 5.908325 5.522075 5.654472 6.214979 33 H 4.995466 6.077827 5.630882 2.760829 3.488266 34 H 4.811945 2.562694 4.547076 2.457937 2.023248 35 H 8.134370 2.603311 4.554222 6.134675 5.851692 36 H 3.777829 6.128161 2.222031 3.386350 3.654087 37 H 2.430826 9.260360 7.713111 5.247839 5.127029 38 H 4.409215 10.957552 8.851258 7.191697 7.079973 39 H 6.766625 12.959038 10.504156 9.472624 9.352280 40 H 7.177990 11.735164 8.246312 9.077640 9.037635 41 H 4.989074 9.451334 5.975015 6.632688 6.628518 42 H 4.941548 6.250366 2.349315 3.314803 4.081717 43 H 3.894636 6.757770 3.900831 2.545272 3.487654 6 7 8 9 10 6 N 0.000000 7 N 2.271260 0.000000 8 N 2.198510 1.363786 0.000000 9 N 8.045293 6.978402 6.049593 0.000000 10 N 15.608303 14.417650 13.562496 7.627396 0.000000 11 C 1.365063 1.323933 2.092904 8.058580 15.581571 12 C 1.323549 2.218567 1.352783 6.816629 14.348972 13 C 3.612841 2.448437 1.449156 4.676347 12.130567 14 C 4.390151 3.430751 2.506585 3.796613 11.413858 15 C 4.561276 3.365348 2.991475 4.689204 12.127776 16 C 4.555703 3.910841 3.605036 5.628572 12.993179 17 C 5.281164 4.543062 4.601672 6.674739 13.789402 18 C 5.984395 4.770848 5.097718 6.923478 13.770496 19 C 5.949368 4.300096 4.653480 6.198287 12.986242 20 C 5.277394 3.569415 3.633667 5.086737 12.178280 21 C 5.814521 4.650658 3.795102 2.386895 9.960323 22 C 6.774379 5.878799 4.864123 1.344843 8.930278 23 C 8.492913 8.014521 6.831889 2.312430 7.791587 24 C 8.903466 8.065281 7.020289 1.345840 6.878462 25 C 10.327072 9.374347 8.385035 2.446149 5.402640 26 C 11.321013 10.541050 9.472455 3.729950 4.841965 27 C 12.641810 11.764967 10.741614 4.874563 3.516116 28 C 13.057239 11.953933 11.046680 5.079500 2.596642 29 C 12.212087 10.944007 10.135296 4.230711 3.518824 30 C 10.842030 9.621302 8.782945 2.842803 4.843367 31 C 14.462949 13.307153 12.430814 6.480681 1.163718 32 H 2.156135 2.102423 3.135558 9.015593 16.506301 33 H 2.152099 3.245479 2.138645 6.596109 14.032417 34 H 4.365011 4.259920 3.722247 5.829577 13.219682 35 H 6.821566 5.668174 6.107110 7.849407 14.446156 36 H 6.327493 4.812632 4.212487 2.560737 9.752418 37 H 9.207437 8.909674 7.676110 3.348009 7.726240 38 H 11.164277 10.599074 9.446169 4.087968 5.639877 39 H 13.434652 12.667064 11.596380 5.837047 3.497674 40 H 12.711966 11.289394 10.586473 4.867490 3.501684 41 H 10.255653 8.880413 8.147097 2.480604 5.660209 42 H 4.218117 2.506233 2.056306 4.786335 12.006527 43 H 3.992008 3.241206 2.081609 4.538890 11.816792 11 12 13 14 15 11 C 0.000000 12 C 2.096994 0.000000 13 C 3.485511 2.534465 0.000000 14 C 4.369653 3.301109 1.558794 0.000000 15 C 4.254286 3.830817 2.579228 1.573922 0.000000 16 C 4.424647 4.037517 3.614457 2.580707 1.401503 17 C 4.941146 5.048633 4.761385 3.854886 2.406309 18 C 5.343282 5.807192 5.146664 4.387875 2.813985 19 C 5.163293 5.631313 4.461531 3.869239 2.423300 20 C 4.619548 4.716794 3.185528 2.597415 1.398642 21 C 5.725350 4.675456 2.503608 1.484395 2.454682 22 C 6.875122 5.539427 3.569912 2.581926 3.654418 23 C 8.865821 7.195852 5.642432 4.764900 5.903349 24 C 9.069633 7.625452 5.687477 4.818637 5.814699 25 C 10.434258 9.051973 7.007583 6.189316 7.091184 26 C 11.541894 10.020331 8.132221 7.330291 8.305414 27 C 12.809825 11.344875 9.369084 8.591553 9.503318 28 C 13.081413 11.790804 9.629693 8.875818 9.657316 29 C 12.121079 10.986267 8.705843 7.964967 8.640280 30 C 10.776739 9.615075 7.362794 6.589088 7.307702 31 C 14.456801 13.200590 11.004202 10.272714 11.013343 32 H 1.081359 3.140180 4.473295 5.329019 5.011532 33 H 3.156386 1.079724 2.865375 3.405902 4.216637 34 H 4.558749 3.803979 3.847838 2.806218 2.180606 35 H 6.135687 6.767457 6.220385 5.471964 3.898326 36 H 6.012519 5.289761 2.912139 2.196163 2.686427 37 H 9.688428 7.911269 6.554577 5.712679 6.867456 38 H 11.511827 9.853741 8.178020 7.379118 8.444370 39 H 13.673400 12.126144 10.249393 9.479329 10.434679 40 H 12.512694 11.527331 9.155980 8.455350 9.008518 41 H 10.078915 9.078767 6.729278 5.976927 6.571971 42 H 3.755953 3.344708 1.087258 2.182195 2.839674 43 H 4.117389 2.780962 1.092472 2.160468 3.509965 16 17 18 19 20 16 C 0.000000 17 C 1.390312 0.000000 18 C 2.440278 1.399671 0.000000 19 C 2.789989 2.386532 1.383097 0.000000 20 C 2.400771 2.734689 2.387313 1.368763 0.000000 21 C 3.577046 4.714616 5.021583 4.297296 3.020504 22 C 4.540622 5.716116 6.140992 5.523940 4.323531 23 C 6.509212 7.707507 8.308871 7.849959 6.713136 24 C 6.610405 7.702005 8.074130 7.450160 6.351684 25 C 7.918586 8.921766 9.173590 8.488478 7.465793 26 C 9.044158 10.082924 10.427629 9.811391 8.781355 27 C 10.272409 11.248960 11.502885 10.842697 9.867714 28 C 10.513166 11.389468 11.473224 10.719962 9.824331 29 C 9.567886 10.380877 10.350799 9.527295 8.672081 30 C 8.239724 9.109615 9.147841 8.342680 7.419963 31 C 11.875500 12.704197 12.726601 11.953834 11.109835 32 H 5.085920 5.349445 5.607826 5.499243 5.186163 33 H 4.356988 5.509901 6.415342 6.289694 5.291663 34 H 1.082547 2.132201 3.404899 3.871117 3.401134 35 H 3.406583 2.146608 1.088814 2.178135 3.390798 36 H 3.964891 4.883268 4.881186 3.924834 2.707835 37 H 7.370875 8.575477 9.254342 8.864410 7.742527 38 H 9.087252 10.193279 10.675379 10.147450 9.076873 39 H 11.152726 12.153131 12.467322 11.849467 10.863995 40 H 9.981444 10.697735 10.527943 9.641080 8.875125 41 H 7.575061 8.377434 8.302775 7.425172 6.540131 42 H 4.073313 5.032138 5.120274 4.191407 2.938987 43 H 4.481667 5.720653 6.187930 5.508170 4.195060 21 22 23 24 25 21 C 0.000000 22 C 1.384720 0.000000 23 C 3.813520 2.443738 0.000000 24 C 3.545550 2.238167 1.403985 0.000000 25 C 4.824760 3.621798 2.559633 1.476033 0.000000 26 C 6.048975 4.752845 3.028088 2.515896 1.405301 27 C 7.249069 6.012356 4.416012 3.788533 2.428780 28 C 7.444504 6.358840 5.234242 4.281845 2.805999 29 C 6.493550 5.569279 4.983758 3.769793 2.428742 30 C 5.124679 4.181850 3.806115 2.488478 1.405883 31 C 8.826960 7.775741 6.641766 5.714751 4.238923 32 H 6.659031 7.861425 9.909622 10.069709 11.415241 33 H 4.677908 5.294005 6.636607 7.239168 8.686453 34 H 3.900106 4.641414 6.316609 6.645632 8.018802 35 H 6.055418 7.135269 9.253442 8.985810 10.024741 36 H 1.083971 2.089097 4.476951 3.882832 4.940528 37 H 4.860029 3.506190 1.080636 2.237081 2.944706 38 H 6.233865 4.869096 2.721038 2.752442 2.169398 39 H 8.184428 6.901166 5.068498 4.663476 3.411506 40 H 6.971534 6.208407 5.928745 4.637074 3.411899 41 H 4.493588 3.791674 4.081651 2.678947 2.152080 42 H 2.709039 3.898553 6.118804 5.923242 7.117140 43 H 2.762858 3.467141 5.207588 5.373539 6.687906 26 27 28 29 30 26 C 0.000000 27 C 1.388742 0.000000 28 C 2.417374 1.405078 0.000000 29 C 2.796309 2.432822 1.405613 0.000000 30 C 2.421718 2.796288 2.417285 1.388074 0.000000 31 C 3.726906 2.457736 1.432925 2.459688 3.727672 32 H 12.553618 13.805599 14.029741 13.026596 11.696276 33 H 9.541615 10.894443 11.456188 10.761436 9.390904 34 H 9.030509 10.314158 10.694931 9.862222 8.513764 35 H 11.274883 12.304902 12.222493 11.083602 9.934733 36 H 6.273858 7.347465 7.337024 6.238223 4.936328 37 H 2.891340 4.228049 5.281382 5.316927 4.325527 38 H 1.084124 2.131361 3.391689 3.880305 3.412179 39 H 2.149701 1.084074 2.160731 3.414778 3.880353 40 H 3.880524 3.414621 2.160999 1.084226 2.149539 41 H 3.400626 3.879501 3.401798 2.147202 1.083257 42 H 8.327675 9.478313 9.587282 8.560738 7.272152 43 H 7.705760 8.956105 9.312668 8.494950 7.167901 31 32 33 34 35 31 C 0.000000 32 H 15.391407 0.000000 33 H 12.876811 4.170896 0.000000 34 H 12.084379 5.291130 3.901625 0.000000 35 H 13.432931 6.255917 7.398922 4.272310 0.000000 36 H 8.656844 6.853350 5.460871 4.524910 5.861490 37 H 6.616367 10.747170 7.247269 7.071220 10.184418 38 H 4.587191 12.552366 9.272004 8.945086 11.550753 39 H 2.679044 14.687780 11.610240 11.126765 13.270679 40 H 2.681505 13.368914 11.389333 10.375918 11.203210 41 H 4.604028 10.953598 8.965822 7.962336 9.076061 42 H 10.912119 4.599146 3.845547 4.541475 6.155709 43 H 10.689014 5.144016 2.782055 4.537948 7.269426 36 37 38 39 40 36 H 0.000000 37 H 5.554815 0.000000 38 H 6.630809 2.218600 0.000000 39 H 8.348844 4.669095 2.453128 0.000000 40 H 6.558754 6.341760 4.964487 4.309724 0.000000 41 H 4.126445 4.810714 4.306624 4.963573 2.478977 42 H 2.694069 7.093407 8.503855 10.412091 8.894309 43 H 3.313073 6.039821 7.673460 9.779841 9.022718 41 42 43 41 H 0.000000 42 H 6.531802 0.000000 43 H 6.654513 1.781789 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): 0.3098986 0.0577927 0.0546318 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 2787.4049412475 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-56841.chk" B after Tr= -0.000031 0.000017 -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 4.22D-15 for 3042. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2375 1864. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3042. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1970 1853. Error on total polarization charges = 0.00847 SCF Done: E(RB3LYP) = -1754.74508033 A.U. after 6 cycles NFock= 6 Conv=0.34D-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 -0.000000175 -0.000000008 -0.000000218 2 9 -0.000000771 0.000000552 0.000000303 3 9 0.000000103 0.000000177 0.000000216 4 8 -0.000000859 0.000000114 -0.000000153 5 1 0.000000094 0.000000205 -0.000000178 6 7 -0.000000872 0.000000238 -0.000000468 7 7 -0.000000346 0.000000047 0.000000021 8 7 -0.000000558 0.000000069 -0.000000188 9 7 0.000000129 -0.000000107 0.000000339 10 7 0.000001141 -0.000000418 0.000000576 11 6 -0.000000531 -0.000000149 -0.000000618 12 6 -0.000000611 0.000000015 -0.000000560 13 6 -0.000000033 0.000000070 -0.000000612 14 6 -0.000000011 -0.000000282 -0.000000036 15 6 -0.000000570 0.000000632 -0.000000473 16 6 -0.000000357 0.000000235 0.000000218 17 6 -0.000000470 0.000000358 0.000000170 18 6 -0.000000480 0.000000658 0.000000284 19 6 -0.000000055 0.000000535 0.000000422 20 6 -0.000000398 -0.000000107 0.000000218 21 6 -0.000000158 0.000000322 0.000000559 22 6 0.000000243 -0.000000318 -0.000000570 23 6 0.000000114 -0.000000215 0.000000240 24 6 0.000000367 -0.000000148 -0.000000488 25 6 0.000000390 -0.000000371 0.000000266 26 6 0.000000501 -0.000000393 0.000000214 27 6 0.000000698 -0.000000574 0.000000181 28 6 0.000000760 -0.000000180 0.000000490 29 6 0.000000827 -0.000000248 0.000000224 30 6 0.000000584 -0.000000004 0.000000346 31 6 0.000001240 -0.000000657 -0.000000241 32 1 -0.000000777 0.000000238 -0.000000279 33 1 -0.000000574 0.000000101 -0.000000543 34 1 -0.000000487 0.000000457 0.000000145 35 1 -0.000000323 0.000000570 0.000000486 36 1 0.000000071 -0.000000128 -0.000000045 37 1 0.000000119 -0.000000046 -0.000000202 38 1 0.000000383 -0.000000160 -0.000000009 39 1 0.000000759 -0.000000351 -0.000000011 40 1 0.000000941 -0.000000382 0.000000331 41 1 0.000000575 -0.000000237 0.000000295 42 1 -0.000000267 -0.000000161 -0.000000270 43 1 -0.000000355 0.000000055 -0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001240 RMS 0.000000423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000474 RMS 0.000000098 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 24 DE= -2.50D-11 DEPred=-1.99D-11 R= 1.26D+00 Trust test= 1.26D+00 RLast= 8.61D-05 DXMaxT set to 1.19D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00068 0.00348 0.00419 0.00676 0.00964 Eigenvalues --- 0.01230 0.01478 0.01493 0.01621 0.01733 Eigenvalues --- 0.01757 0.01774 0.01949 0.02014 0.02018 Eigenvalues --- 0.02056 0.02083 0.02088 0.02090 0.02126 Eigenvalues --- 0.02130 0.02157 0.02159 0.02166 0.02226 Eigenvalues --- 0.02244 0.02286 0.02320 0.02422 0.02452 Eigenvalues --- 0.02468 0.03648 0.04581 0.04789 0.05484 Eigenvalues --- 0.05501 0.06361 0.06509 0.07195 0.07560 Eigenvalues --- 0.07794 0.08141 0.09546 0.12406 0.12891 Eigenvalues --- 0.15112 0.15724 0.15875 0.15976 0.15990 Eigenvalues --- 0.16001 0.16005 0.16008 0.16027 0.16124 Eigenvalues --- 0.16272 0.17147 0.19340 0.20046 0.22037 Eigenvalues --- 0.22627 0.22942 0.23224 0.23656 0.23832 Eigenvalues --- 0.23988 0.24050 0.24414 0.24856 0.25024 Eigenvalues --- 0.25068 0.25186 0.25313 0.25705 0.25784 Eigenvalues --- 0.26489 0.27544 0.31396 0.32780 0.33493 Eigenvalues --- 0.34436 0.34648 0.35012 0.35126 0.35294 Eigenvalues --- 0.35377 0.35396 0.35490 0.35577 0.35697 Eigenvalues --- 0.35899 0.35943 0.36420 0.37531 0.38802 Eigenvalues --- 0.39305 0.39842 0.40859 0.41263 0.41905 Eigenvalues --- 0.42535 0.43609 0.44541 0.44716 0.44982 Eigenvalues --- 0.45596 0.46019 0.46079 0.46156 0.48088 Eigenvalues --- 0.48456 0.49570 0.50488 0.50655 0.50975 Eigenvalues --- 0.52489 0.53095 0.53914 0.54945 0.56570 Eigenvalues --- 0.59192 0.64573 1.25799 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-6.48592913D-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= 6.83097573D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003049 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 3.38401 -0.00000 0.00000 -0.00000 -0.00000 3.38401 R2 3.21231 0.00000 0.00000 0.00000 0.00000 3.21231 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.60739 0.00000 0.00000 0.00000 0.00000 2.60739 R5 1.83126 -0.00000 0.00000 -0.00000 -0.00000 1.83126 R6 2.68351 -0.00000 0.00000 0.00000 0.00000 2.68351 R7 2.57959 -0.00000 0.00000 -0.00000 -0.00000 2.57959 R8 2.50114 -0.00000 0.00000 0.00000 0.00000 2.50115 R9 2.57718 -0.00000 0.00000 -0.00000 -0.00000 2.57718 R10 2.50187 0.00000 0.00000 0.00000 0.00000 2.50187 R11 2.55639 0.00000 0.00000 0.00000 0.00000 2.55639 R12 2.73851 -0.00000 0.00000 -0.00000 -0.00000 2.73851 R13 2.54138 0.00000 0.00000 0.00000 0.00000 2.54138 R14 2.54327 -0.00000 0.00000 -0.00000 -0.00000 2.54327 R15 2.19911 0.00000 0.00000 0.00000 0.00000 2.19911 R16 2.04347 -0.00000 0.00000 -0.00000 -0.00000 2.04347 R17 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 R18 2.94569 0.00000 0.00000 0.00000 0.00000 2.94569 R19 2.05462 -0.00000 0.00000 -0.00000 -0.00000 2.05462 R20 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R21 2.97428 0.00000 0.00000 -0.00000 -0.00000 2.97428 R22 2.80510 0.00000 0.00000 0.00000 0.00000 2.80510 R23 2.64846 -0.00000 0.00000 -0.00000 -0.00000 2.64846 R24 2.64305 -0.00000 0.00000 -0.00000 -0.00000 2.64305 R25 2.62731 0.00000 0.00000 0.00000 0.00000 2.62731 R26 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 R27 2.64499 0.00000 0.00000 0.00000 0.00000 2.64499 R28 2.61367 0.00000 0.00000 0.00000 0.00000 2.61367 R29 2.05756 -0.00000 0.00000 -0.00000 -0.00000 2.05756 R30 2.58659 -0.00000 0.00000 0.00000 0.00000 2.58659 R31 2.61674 -0.00000 0.00000 -0.00000 -0.00000 2.61674 R32 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 R33 2.65315 -0.00000 0.00000 0.00000 0.00000 2.65315 R34 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R35 2.78930 0.00000 0.00000 0.00000 0.00000 2.78930 R36 2.65563 0.00000 0.00000 0.00000 0.00000 2.65563 R37 2.65673 0.00000 0.00000 0.00000 0.00000 2.65673 R38 2.62434 -0.00000 0.00000 -0.00000 -0.00000 2.62434 R39 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R40 2.65521 0.00000 0.00000 -0.00000 -0.00000 2.65521 R41 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R42 2.65622 -0.00000 0.00000 -0.00000 -0.00000 2.65622 R43 2.70784 -0.00000 0.00000 -0.00000 -0.00000 2.70783 R44 2.62308 -0.00000 0.00000 -0.00000 -0.00000 2.62308 R45 2.04889 -0.00000 0.00000 -0.00000 -0.00000 2.04889 R46 2.04706 -0.00000 0.00000 -0.00000 -0.00000 2.04706 A1 1.55035 0.00000 0.00000 0.00000 0.00000 1.55035 A2 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78899 -0.00000 0.00000 -0.00000 -0.00000 1.78899 A4 1.78498 0.00000 0.00000 0.00000 0.00000 1.78498 A5 1.91126 -0.00000 0.00000 -0.00000 -0.00000 1.91126 A6 2.11158 -0.00000 0.00000 -0.00000 -0.00000 2.11158 A7 2.26004 0.00000 0.00000 0.00000 0.00000 2.26004 A8 1.96476 0.00000 0.00000 0.00000 0.00000 1.96476 A9 2.01167 -0.00000 0.00000 -0.00000 -0.00000 2.01167 A10 2.15010 0.00000 0.00000 0.00000 0.00000 2.15010 A11 2.12139 -0.00000 0.00000 -0.00000 -0.00000 2.12139 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.21389 -0.00000 0.00000 -0.00000 -0.00000 2.21389 A14 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A15 1.96929 0.00000 0.00000 0.00000 0.00000 1.96929 A16 1.87577 -0.00000 0.00000 -0.00000 -0.00000 1.87577 A17 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A18 1.91694 -0.00000 0.00000 -0.00000 -0.00000 1.91694 A19 1.88243 -0.00000 0.00000 -0.00000 -0.00000 1.88243 A20 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83151 -0.00000 0.00000 -0.00000 -0.00000 1.83151 A22 1.95004 0.00000 0.00000 -0.00000 -0.00000 1.95004 A23 1.95484 -0.00000 0.00000 -0.00000 -0.00000 1.95484 A24 1.93446 -0.00000 0.00000 -0.00000 -0.00000 1.93445 A25 1.93185 0.00000 0.00000 -0.00000 -0.00000 1.93185 A26 1.86273 0.00000 0.00000 0.00000 0.00000 1.86273 A27 2.09774 -0.00000 0.00000 -0.00000 -0.00000 2.09774 A28 2.12397 -0.00000 0.00000 -0.00000 -0.00000 2.12397 A29 2.06029 0.00000 0.00000 0.00000 0.00000 2.06029 A30 2.07806 -0.00000 0.00000 -0.00000 -0.00000 2.07806 A31 2.13356 -0.00000 0.00000 -0.00000 -0.00000 2.13356 A32 2.07014 0.00000 0.00000 0.00000 0.00000 2.07014 A33 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 A34 2.08812 0.00000 0.00000 0.00000 0.00000 2.08812 A35 2.12945 -0.00000 0.00000 0.00000 0.00000 2.12945 A36 2.06119 0.00000 0.00000 0.00000 0.00000 2.06119 A37 2.07157 -0.00000 0.00000 0.00000 0.00000 2.07157 A38 2.14890 -0.00000 0.00000 -0.00000 -0.00000 2.14890 A39 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A40 2.05443 -0.00000 0.00000 0.00000 0.00000 2.05443 A41 2.09443 0.00000 0.00000 -0.00000 -0.00000 2.09443 A42 2.13353 0.00000 0.00000 -0.00000 -0.00000 2.13353 A43 2.23851 -0.00000 0.00000 -0.00000 -0.00000 2.23851 A44 2.03637 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.09291 A64 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A65 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A66 2.09638 -0.00000 0.00000 0.00000 0.00000 2.09638 A67 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A68 2.09236 0.00000 0.00000 0.00000 0.00000 2.09236 A69 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A70 2.10748 0.00000 0.00000 0.00000 0.00000 2.10748 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09695 -0.00000 0.00000 -0.00000 -0.00000 2.09695 A73 3.14108 -0.00000 0.00000 -0.00000 -0.00000 3.14108 A74 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 -0.00602 -0.00000 0.00000 -0.00000 -0.00000 -0.00602 D2 3.08842 -0.00000 0.00000 0.00000 0.00000 3.08842 D3 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D4 3.13569 0.00000 0.00000 0.00000 0.00000 3.13569 D5 -2.91170 0.00000 0.00000 -0.00000 -0.00000 -2.91170 D6 -0.81427 0.00000 0.00000 -0.00000 -0.00000 -0.81427 D7 1.27461 0.00000 0.00000 0.00000 0.00000 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1.01013 0.00000 0.00000 -0.00000 -0.00000 1.01012 D45 0.12269 -0.00000 0.00000 0.00000 0.00000 0.12269 D46 -3.01547 -0.00000 0.00000 0.00000 0.00000 -3.01546 D47 -1.91462 -0.00000 0.00000 0.00000 0.00000 -1.91462 D48 1.23040 -0.00000 0.00000 0.00000 0.00000 1.23041 D49 2.26202 0.00000 0.00000 0.00000 0.00000 2.26202 D50 -0.87614 0.00000 0.00000 0.00000 0.00000 -0.87614 D51 -3.10996 0.00000 0.00000 0.00000 0.00000 -3.10996 D52 -0.02654 0.00000 0.00000 0.00000 0.00000 -0.02654 D53 -0.01992 0.00000 0.00000 0.00000 0.00000 -0.01992 D54 3.06349 0.00000 0.00000 0.00000 0.00000 3.06349 D55 0.05405 0.00000 0.00000 -0.00000 -0.00000 0.05405 D56 -3.13057 -0.00000 0.00000 -0.00000 -0.00000 -3.13058 D57 -3.03517 -0.00000 0.00000 -0.00000 -0.00000 -3.03517 D58 0.06339 -0.00000 0.00000 -0.00000 -0.00000 0.06339 D59 -3.13818 0.00000 0.00000 0.00000 0.00000 -3.13818 D60 -0.05182 0.00000 0.00000 0.00000 0.00000 -0.05182 D61 0.05946 0.00000 0.00000 0.00000 0.00000 0.05946 D62 -3.13736 0.00000 0.00000 0.00000 0.00000 -3.13736 D63 -3.11671 -0.00000 0.00000 -0.00000 -0.00000 -3.11672 D64 0.08235 -0.00000 0.00000 -0.00000 -0.00000 0.08234 D65 0.08084 -0.00000 0.00000 -0.00000 -0.00000 0.08084 D66 -3.00328 -0.00000 0.00000 -0.00000 -0.00000 -3.00328 D67 -0.03725 0.00000 0.00000 0.00000 0.00000 -0.03725 D68 3.04414 0.00000 0.00000 0.00000 0.00000 3.04414 D69 3.06314 -0.00000 0.00000 -0.00000 -0.00000 3.06314 D70 -0.03446 0.00000 0.00000 0.00000 0.00000 -0.03445 D71 0.06706 -0.00000 0.00000 -0.00000 -0.00000 0.06706 D72 -3.12594 -0.00000 0.00000 -0.00000 -0.00000 -3.12594 D73 -3.07792 -0.00000 0.00000 -0.00000 -0.00000 -3.07792 D74 0.01226 -0.00000 0.00000 -0.00000 -0.00000 0.01226 D75 0.00548 -0.00000 0.00000 -0.00000 -0.00000 0.00547 D76 3.13782 -0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12927 -0.00000 0.00000 -0.00001 -0.00001 -3.12928 D78 0.00308 0.00000 0.00000 -0.00000 -0.00000 0.00307 D79 -3.09169 -0.00000 0.00000 -0.00005 -0.00005 -3.09174 D80 0.04998 -0.00000 0.00000 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-0.00176 D99 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14115 -0.00000 0.00000 0.00000 0.00000 -3.14115 D102 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D104 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 D105 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D106 -0.00013 0.00000 0.00000 -0.00000 -0.00000 -0.00013 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.242407D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177631 5.328344 7.730248 2 9 0 -0.351829 7.442094 1.383783 3 9 0 2.912132 10.178845 4.807693 4 8 0 2.683873 5.922124 5.015410 5 1 0 1.734428 5.731504 4.979359 6 7 0 5.246124 6.056348 1.648423 7 7 0 4.962566 8.134910 2.518937 8 7 0 4.760852 7.181995 3.473492 9 7 0 1.861770 7.714352 8.756434 10 7 0 -0.063361 9.165119 15.992891 11 6 0 5.249169 7.407031 1.450832 12 6 0 4.931735 5.954993 2.930089 13 6 0 4.389700 7.547480 4.825794 14 6 0 2.874742 7.325536 5.118167 15 6 0 1.984254 8.111853 4.085710 16 6 0 1.175501 7.414722 3.177891 17 6 0 0.427401 8.131803 2.251009 18 6 0 0.409447 9.531271 2.235374 19 6 0 1.239806 10.203237 3.113965 20 6 0 2.018532 9.507369 3.998762 21 6 0 2.520151 7.837873 6.465464 22 6 0 2.179874 7.114028 7.595821 23 6 0 1.752086 5.487049 9.368331 24 6 0 1.629451 6.833423 9.747027 25 6 0 1.268046 7.313256 11.095293 26 6 0 1.076518 6.424842 12.167164 27 6 0 0.734156 6.896438 13.427715 28 6 0 0.577354 8.276726 13.638578 29 6 0 0.768454 9.174220 12.573809 30 6 0 1.110268 8.692439 11.317705 31 6 0 0.223860 8.767286 14.937679 32 1 0 5.474323 7.865366 0.497642 33 1 0 4.817096 5.044237 3.498585 34 1 0 1.152294 6.333180 3.137446 35 1 0 -0.292579 10.037702 1.574917 36 1 0 2.521368 8.914365 6.592577 37 1 0 1.604467 4.608671 9.980241 38 1 0 1.196822 5.356323 12.028902 39 1 0 0.588971 6.204097 14.249179 40 1 0 0.647868 10.239318 12.736814 41 1 0 1.258211 9.379402 10.493301 42 1 0 4.641738 8.596402 4.961330 43 1 0 4.959726 6.938426 5.531214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.151484 0.000000 3 F 5.710358 5.465017 0.000000 4 O 2.824749 4.971368 4.267895 0.000000 5 H 2.815379 4.495192 4.603836 0.969062 0.000000 6 N 6.850857 5.772989 5.694163 4.233172 4.851048 7 N 6.541441 5.478263 3.690577 4.039956 4.717088 8 N 5.313100 5.529380 3.765497 2.877260 3.678424 9 N 2.616460 7.702605 4.771744 4.228853 4.267810 10 N 9.381586 14.713193 11.618513 11.771551 11.675600 11 C 7.292898 5.601509 4.940974 4.635936 5.254646 12 C 5.569497 5.702506 5.044316 3.066353 3.804238 13 C 4.272431 5.860088 3.017883 2.363807 3.220531 14 C 3.361206 4.936595 2.870395 1.420054 1.964821 15 C 4.589987 3.634043 2.377956 2.479661 2.554816 16 C 5.106976 2.356333 3.648633 2.807047 2.528025 17 C 6.398809 1.354613 4.111072 4.197173 3.861819 18 C 7.140359 2.381052 3.646863 5.091911 4.870653 19 C 6.778951 3.626395 2.380333 4.901913 4.870395 20 C 5.604780 4.089265 1.379772 3.785530 3.911450 21 C 2.831032 5.850503 2.895168 2.408227 2.694932 22 C 1.790739 6.716141 4.207489 2.886723 2.992602 23 C 1.699879 8.485379 6.645154 4.472744 4.395809 24 C 2.575492 8.616252 6.101978 4.932593 4.894477 25 C 4.011327 9.846522 7.102712 6.395685 6.334358 26 C 4.701168 10.925030 8.463086 7.347374 7.251076 27 C 6.083064 12.105098 9.477476 8.690085 8.586754 28 C 6.794277 12.318278 9.330261 9.183714 9.099398 29 C 6.343235 11.378575 8.118940 8.448335 8.394109 30 C 5.032519 10.118492 6.916384 7.061856 7.023627 31 C 8.221351 13.630688 10.575250 10.611223 10.519787 32 H 8.343576 5.908337 5.522097 5.654470 6.214980 33 H 4.995445 6.077819 5.630884 2.760812 3.488248 34 H 4.811948 2.562695 4.547075 2.457936 2.023249 35 H 8.134378 2.603311 4.554222 6.134675 5.851694 36 H 3.777830 6.128162 2.222030 3.386351 3.654087 37 H 2.430825 9.260370 7.713111 5.247840 5.127032 38 H 4.409217 10.957523 8.851264 7.191699 7.079960 39 H 6.766627 12.959017 10.504158 9.472624 9.352271 40 H 7.177990 11.735210 8.246302 9.077641 9.037649 41 H 4.989075 9.451387 5.975006 6.632690 6.628537 42 H 4.941552 6.250357 2.349312 3.314803 4.081717 43 H 3.894633 6.757771 3.900826 2.545276 3.487657 6 7 8 9 10 6 N 0.000000 7 N 2.271260 0.000000 8 N 2.198511 1.363786 0.000000 9 N 8.045287 6.978408 6.049591 0.000000 10 N 15.608294 14.417653 13.562491 7.627396 0.000000 11 C 1.365063 1.323933 2.092905 8.058582 15.581571 12 C 1.323549 2.218567 1.352783 6.816621 14.348961 13 C 3.612841 2.448436 1.449156 4.676345 12.130563 14 C 4.390150 3.430757 2.506586 3.796613 11.413857 15 C 4.561279 3.365361 2.991479 4.689207 12.127780 16 C 4.555702 3.910851 3.605036 5.628578 12.993187 17 C 5.281166 4.543074 4.601674 6.674746 13.789413 18 C 5.984400 4.770862 5.097721 6.923486 13.770508 19 C 5.949377 4.300114 4.653486 6.198294 12.986250 20 C 5.277404 3.569434 3.633675 5.086740 12.178282 21 C 5.814520 4.650666 3.795103 2.386895 9.960321 22 C 6.774372 5.878803 4.864119 1.344843 8.930278 23 C 8.492901 8.014521 6.831884 2.312430 7.791588 24 C 8.903457 8.065284 7.020286 1.345839 6.878462 25 C 10.327065 9.374352 8.385032 2.446149 5.402639 26 C 11.321012 10.541062 9.472462 3.729952 4.841965 27 C 12.641809 11.764978 10.741619 4.874563 3.516116 28 C 13.057232 11.953937 11.046676 5.079500 2.596642 29 C 12.212073 10.944003 10.135283 4.230710 3.518824 30 C 10.842015 9.621297 8.782931 2.842801 4.843366 31 C 14.462941 13.307156 12.430810 6.480680 1.163718 32 H 2.156135 2.102423 3.135558 9.015597 16.506304 33 H 2.152099 3.245479 2.138645 6.596093 14.032399 34 H 4.365005 4.259925 3.722245 5.829581 13.219688 35 H 6.821570 5.668187 6.107112 7.849418 14.446173 36 H 6.327497 4.812644 4.212492 2.560737 9.752415 37 H 9.207422 8.909672 7.676102 3.348009 7.726243 38 H 11.164283 10.599095 9.446186 4.087971 5.639876 39 H 13.434654 12.667081 11.596391 5.837048 3.497673 40 H 12.711948 11.289383 10.586453 4.867488 3.501684 41 H 10.255633 8.880399 8.147074 2.480601 5.660208 42 H 4.218117 2.506230 2.056306 4.786340 12.006529 43 H 3.992011 3.241203 2.081609 4.538880 11.816778 11 12 13 14 15 11 C 0.000000 12 C 2.096993 0.000000 13 C 3.485510 2.534465 0.000000 14 C 4.369656 3.301105 1.558794 0.000000 15 C 4.254296 3.830816 2.579227 1.573922 0.000000 16 C 4.424654 4.037512 3.614455 2.580707 1.401503 17 C 4.941157 5.048631 4.761383 3.854886 2.406308 18 C 5.343296 5.807192 5.146661 4.387875 2.813985 19 C 5.163311 5.631317 4.461529 3.869239 2.423299 20 C 4.619566 4.716799 3.185527 2.597414 1.398642 21 C 5.725355 4.675451 2.503609 1.484396 2.454684 22 C 6.875123 5.539418 3.569910 2.581926 3.654421 23 C 8.865817 7.195838 5.642431 4.764901 5.903353 24 C 9.069633 7.625441 5.687476 4.818637 5.814703 25 C 10.434259 9.051963 7.007581 6.189317 7.091188 26 C 11.541902 10.020330 8.132233 7.330294 8.305413 27 C 12.809832 11.344873 9.369093 8.591555 9.503317 28 C 13.081413 11.790793 9.629690 8.875818 9.657320 29 C 12.121072 10.986249 8.705828 7.964965 8.640290 30 C 10.776732 9.615057 7.362779 6.589086 7.307713 31 C 14.456801 13.200579 11.004198 10.272713 11.013347 32 H 1.081359 3.140180 4.473294 5.329024 5.011544 33 H 3.156386 1.079724 2.865376 3.405894 4.216631 34 H 4.558751 3.803971 3.847836 2.806217 2.180605 35 H 6.135699 6.767456 6.220381 5.471964 3.898326 36 H 6.012529 5.289761 2.912140 2.196164 2.686428 37 H 9.688420 7.911253 6.554574 5.712680 6.867460 38 H 11.511841 9.853749 8.178044 7.379124 8.444364 39 H 13.673411 12.126146 10.249409 9.479332 10.434674 40 H 12.512682 11.527307 9.155956 8.455346 9.008531 41 H 10.078901 9.078741 6.729250 5.976923 6.571989 42 H 3.755952 3.344709 1.087258 2.182194 2.839668 43 H 4.117388 2.780966 1.092472 2.160468 3.509964 16 17 18 19 20 16 C 0.000000 17 C 1.390312 0.000000 18 C 2.440278 1.399671 0.000000 19 C 2.789989 2.386533 1.383097 0.000000 20 C 2.400771 2.734689 2.387313 1.368763 0.000000 21 C 3.577049 4.714619 5.021586 4.297298 3.020506 22 C 4.540627 5.716121 6.140999 5.523946 4.323534 23 C 6.509218 7.707515 8.308880 7.849965 6.713139 24 C 6.610411 7.702013 8.074139 7.450167 6.351687 25 C 7.918593 8.921775 9.173600 8.488485 7.465796 26 C 9.044153 10.082917 10.427624 9.811389 8.781353 27 C 10.272405 11.248955 11.502882 10.842696 9.867712 28 C 10.513173 11.389478 11.473236 10.719970 9.824333 29 C 9.567905 10.380904 10.350827 9.527313 8.672088 30 C 8.239745 9.109643 9.147870 8.342700 7.419972 31 C 11.875508 12.704207 12.726613 11.953842 11.109837 32 H 5.085930 5.349459 5.607845 5.499266 5.186184 33 H 4.356978 5.509894 6.415337 6.289691 5.291662 34 H 1.082547 2.132202 3.404899 3.871118 3.401133 35 H 3.406583 2.146608 1.088814 2.178135 3.390798 36 H 3.964892 4.883269 4.881189 3.924836 2.707836 37 H 7.370882 8.575487 9.254352 8.864418 7.742531 38 H 9.087237 10.193257 10.675362 10.147440 9.076869 39 H 11.152715 12.153116 12.467310 11.849460 10.863991 40 H 9.981471 10.697773 10.527983 9.641106 8.875135 41 H 7.575094 8.377478 8.302821 7.425204 6.540146 42 H 4.073305 5.032129 5.120264 4.191398 2.938980 43 H 4.481668 5.720653 6.187928 5.508166 4.195057 21 22 23 24 25 21 C 0.000000 22 C 1.384719 0.000000 23 C 3.813520 2.443738 0.000000 24 C 3.545550 2.238167 1.403985 0.000000 25 C 4.824760 3.621799 2.559634 1.476033 0.000000 26 C 6.048977 4.752847 3.028088 2.515897 1.405301 27 C 7.249071 6.012358 4.416013 3.788534 2.428780 28 C 7.444503 6.358840 5.234244 4.281845 2.805999 29 C 6.493547 5.569279 4.983759 3.769794 2.428743 30 C 5.124675 4.181849 3.806116 2.488478 1.405883 31 C 8.826959 7.775741 6.641768 5.714751 4.238922 32 H 6.659038 7.861428 9.909620 10.069711 11.415244 33 H 4.677898 5.293989 6.636587 7.239150 8.686436 34 H 3.900107 4.641417 6.316614 6.645636 8.018807 35 H 6.055423 7.135277 9.253453 8.985821 10.024755 36 H 1.083971 2.089097 4.476952 3.882832 4.940527 37 H 4.860029 3.506190 1.080636 2.237082 2.944707 38 H 6.233871 4.869100 2.721038 2.752444 2.169398 39 H 8.184430 6.901168 5.068498 4.663477 3.411506 40 H 6.971529 6.208405 5.928747 4.637074 3.411899 41 H 4.493582 3.791672 4.081653 2.678947 2.152080 42 H 2.709043 3.898557 6.118809 5.923248 7.117145 43 H 2.762852 3.467133 5.207582 5.373531 6.687897 26 27 28 29 30 26 C 0.000000 27 C 1.388742 0.000000 28 C 2.417374 1.405078 0.000000 29 C 2.796309 2.432822 1.405613 0.000000 30 C 2.421718 2.796288 2.417285 1.388073 0.000000 31 C 3.726905 2.457735 1.432924 2.459687 3.727672 32 H 12.553627 13.805608 14.029744 13.026593 11.696272 33 H 9.541607 10.894434 11.456171 10.761411 9.390878 34 H 9.030501 10.314152 10.694938 9.862240 8.513783 35 H 11.274878 12.304900 12.222509 11.083637 9.934768 36 H 6.273861 7.347467 7.337022 6.238218 4.936323 37 H 2.891339 4.228050 5.281384 5.316931 4.325530 38 H 1.084123 2.131360 3.391689 3.880305 3.412179 39 H 2.149701 1.084074 2.160731 3.414778 3.880353 40 H 3.880524 3.414621 2.160999 1.084226 2.149539 41 H 3.400626 3.879501 3.401797 2.147202 1.083257 42 H 8.327696 9.478331 9.587285 8.560727 7.272139 43 H 7.705771 8.956112 9.312657 8.494921 7.167870 31 32 33 34 35 31 C 0.000000 32 H 15.391410 0.000000 33 H 12.876793 4.170896 0.000000 34 H 12.084385 5.291134 3.901611 0.000000 35 H 13.432948 6.255935 7.398917 4.272311 0.000000 36 H 8.656841 6.853363 5.460865 4.524910 5.861493 37 H 6.616370 10.747164 7.247245 7.071225 10.184431 38 H 4.587190 12.552381 9.272006 8.945067 11.550733 39 H 2.679044 14.687792 11.610236 11.126751 13.270666 40 H 2.681505 13.368907 11.389302 10.375944 11.203260 41 H 4.604027 10.953589 8.965789 7.962367 9.076116 42 H 10.912122 4.599144 3.845549 4.541469 6.155698 43 H 10.689001 5.144014 2.782063 4.537949 7.269423 36 37 38 39 40 36 H 0.000000 37 H 5.554815 0.000000 38 H 6.630815 2.218597 0.000000 39 H 8.348847 4.669095 2.453127 0.000000 40 H 6.558746 6.341764 4.964487 4.309724 0.000000 41 H 4.126436 4.810718 4.306624 4.963573 2.478976 42 H 2.694074 7.093411 8.503890 10.412117 8.894286 43 H 3.313068 6.039814 7.673490 9.779859 9.022676 41 42 43 41 H 0.000000 42 H 6.531772 0.000000 43 H 6.654464 1.781788 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): 0.3098982 0.0577927 0.0546318 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 2787.4044780500 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-56841.chk" B after Tr= 0.000039 -0.000022 0.000011 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 3.33D-15 for 1833. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3362 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1833. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2929 232. Error on total polarization charges = 0.00847 SCF Done: E(RB3LYP) = -1754.74508033 A.U. after 5 cycles NFock= 5 Conv=0.86D-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 -0.000000056 -0.000000012 -0.000000237 2 9 -0.000000655 0.000000642 0.000000320 3 9 0.000000044 0.000000205 0.000000248 4 8 -0.000000673 0.000000230 0.000000006 5 1 -0.000000121 0.000000201 -0.000000154 6 7 -0.000000637 0.000000251 -0.000000343 7 7 -0.000000553 0.000000124 -0.000000203 8 7 -0.000000369 0.000000076 -0.000000223 9 7 0.000000179 -0.000000044 0.000000190 10 7 0.000001187 -0.000000451 0.000000491 11 6 -0.000000623 0.000000002 -0.000000533 12 6 -0.000000860 -0.000000078 -0.000000593 13 6 -0.000000116 -0.000000073 -0.000000389 14 6 -0.000000006 -0.000000278 -0.000000010 15 6 -0.000000544 0.000000509 -0.000000208 16 6 -0.000000428 0.000000349 0.000000176 17 6 -0.000000526 0.000000356 0.000000163 18 6 -0.000000426 0.000000617 0.000000415 19 6 -0.000000123 0.000000380 0.000000367 20 6 -0.000000281 0.000000004 -0.000000036 21 6 -0.000000089 0.000000093 0.000000159 22 6 0.000000076 -0.000000221 -0.000000333 23 6 0.000000048 -0.000000168 0.000000066 24 6 0.000000319 -0.000000144 -0.000000269 25 6 0.000000461 -0.000000296 0.000000207 26 6 0.000000506 -0.000000353 0.000000067 27 6 0.000000725 -0.000000450 0.000000172 28 6 0.000000817 -0.000000263 0.000000395 29 6 0.000000788 -0.000000272 0.000000247 30 6 0.000000617 -0.000000151 0.000000246 31 6 0.000001107 -0.000000539 0.000000050 32 1 -0.000000742 0.000000232 -0.000000322 33 1 -0.000000608 0.000000083 -0.000000527 34 1 -0.000000526 0.000000412 0.000000072 35 1 -0.000000377 0.000000582 0.000000473 36 1 0.000000121 -0.000000059 0.000000009 37 1 0.000000114 -0.000000152 -0.000000168 38 1 0.000000414 -0.000000246 -0.000000039 39 1 0.000000759 -0.000000383 0.000000041 40 1 0.000000922 -0.000000345 0.000000355 41 1 0.000000566 -0.000000214 0.000000247 42 1 -0.000000217 -0.000000117 -0.000000232 43 1 -0.000000217 -0.000000039 -0.000000364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001187 RMS 0.000000396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000055 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 25 DE= 5.46D-12 DEPred=-1.24D-11 R=-4.39D-01 Trust test=-4.39D-01 RLast= 1.14D-04 DXMaxT set to 5.96D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00071 0.00356 0.00426 0.00664 0.00954 Eigenvalues --- 0.01222 0.01476 0.01494 0.01623 0.01733 Eigenvalues --- 0.01756 0.01772 0.01949 0.02014 0.02018 Eigenvalues --- 0.02038 0.02083 0.02085 0.02088 0.02127 Eigenvalues --- 0.02130 0.02157 0.02159 0.02166 0.02229 Eigenvalues --- 0.02251 0.02290 0.02332 0.02423 0.02452 Eigenvalues --- 0.02464 0.03634 0.04588 0.04810 0.05491 Eigenvalues --- 0.05527 0.06358 0.06432 0.07205 0.07583 Eigenvalues --- 0.07774 0.08141 0.09519 0.12364 0.12891 Eigenvalues --- 0.15188 0.15706 0.15832 0.15978 0.15991 Eigenvalues --- 0.16001 0.16005 0.16010 0.16029 0.16104 Eigenvalues --- 0.16245 0.17173 0.19339 0.19872 0.22035 Eigenvalues --- 0.22604 0.22913 0.23165 0.23664 0.23830 Eigenvalues --- 0.24001 0.24058 0.24394 0.24875 0.25024 Eigenvalues --- 0.25068 0.25167 0.25294 0.25739 0.25790 Eigenvalues --- 0.26458 0.27585 0.31214 0.32790 0.33480 Eigenvalues --- 0.34427 0.34651 0.35012 0.35130 0.35292 Eigenvalues --- 0.35378 0.35396 0.35493 0.35577 0.35702 Eigenvalues --- 0.35897 0.35941 0.36415 0.37461 0.38787 Eigenvalues --- 0.39290 0.39820 0.40866 0.41265 0.41906 Eigenvalues --- 0.42532 0.43703 0.44571 0.44757 0.45108 Eigenvalues --- 0.45535 0.45947 0.46080 0.46150 0.48060 Eigenvalues --- 0.48348 0.49439 0.50478 0.50645 0.50969 Eigenvalues --- 0.52432 0.53042 0.53876 0.54952 0.56514 Eigenvalues --- 0.59049 0.64612 1.25829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-2.48616452D-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= 7.12313968D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002735 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 3.38401 -0.00000 0.00000 -0.00000 -0.00000 3.38401 R2 3.21231 0.00000 0.00000 0.00000 0.00000 3.21231 R3 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R4 2.60739 0.00000 0.00000 0.00000 0.00000 2.60739 R5 1.83126 -0.00000 0.00000 -0.00000 -0.00000 1.83126 R6 2.68351 -0.00000 0.00000 -0.00000 -0.00000 2.68351 R7 2.57959 -0.00000 0.00000 -0.00000 -0.00000 2.57959 R8 2.50115 -0.00000 0.00000 -0.00000 -0.00000 2.50114 R9 2.57718 -0.00000 0.00000 -0.00000 -0.00000 2.57718 R10 2.50187 0.00000 0.00000 0.00000 0.00000 2.50187 R11 2.55639 0.00000 0.00000 0.00000 0.00000 2.55639 R12 2.73851 -0.00000 0.00000 -0.00000 -0.00000 2.73851 R13 2.54138 0.00000 0.00000 0.00000 0.00000 2.54139 R14 2.54327 -0.00000 0.00000 -0.00000 -0.00000 2.54327 R15 2.19911 0.00000 0.00000 0.00000 0.00000 2.19911 R16 2.04347 -0.00000 0.00000 -0.00000 -0.00000 2.04347 R17 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 R18 2.94569 -0.00000 0.00000 0.00000 0.00000 2.94569 R19 2.05462 -0.00000 0.00000 -0.00000 -0.00000 2.05462 R20 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R21 2.97428 0.00000 0.00000 0.00000 0.00000 2.97428 R22 2.80510 -0.00000 0.00000 -0.00000 -0.00000 2.80510 R23 2.64846 -0.00000 0.00000 -0.00000 -0.00000 2.64846 R24 2.64305 -0.00000 0.00000 -0.00000 -0.00000 2.64305 R25 2.62731 -0.00000 0.00000 -0.00000 -0.00000 2.62731 R26 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 R27 2.64499 0.00000 0.00000 0.00000 0.00000 2.64499 R28 2.61367 0.00000 0.00000 -0.00000 -0.00000 2.61367 R29 2.05756 -0.00000 0.00000 -0.00000 -0.00000 2.05756 R30 2.58659 -0.00000 0.00000 -0.00000 -0.00000 2.58659 R31 2.61674 -0.00000 0.00000 -0.00000 -0.00000 2.61674 R32 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 R33 2.65315 -0.00000 0.00000 -0.00000 -0.00000 2.65315 R34 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R35 2.78930 0.00000 0.00000 0.00000 0.00000 2.78930 R36 2.65563 0.00000 0.00000 0.00000 0.00000 2.65563 R37 2.65673 0.00000 0.00000 -0.00000 -0.00000 2.65673 R38 2.62434 -0.00000 0.00000 -0.00000 -0.00000 2.62434 R39 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 R40 2.65521 0.00000 0.00000 0.00000 0.00000 2.65521 R41 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R42 2.65622 0.00000 0.00000 0.00000 0.00000 2.65622 R43 2.70783 -0.00000 0.00000 -0.00000 -0.00000 2.70783 R44 2.62308 -0.00000 0.00000 -0.00000 -0.00000 2.62308 R45 2.04889 -0.00000 0.00000 -0.00000 -0.00000 2.04889 R46 2.04706 -0.00000 0.00000 0.00000 0.00000 2.04706 A1 1.55035 0.00000 0.00000 -0.00000 -0.00000 1.55035 A2 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78899 0.00000 0.00000 0.00000 0.00000 1.78899 A4 1.78498 0.00000 0.00000 -0.00000 -0.00000 1.78498 A5 1.91126 -0.00000 0.00000 0.00000 0.00000 1.91126 A6 2.11158 -0.00000 0.00000 -0.00000 -0.00000 2.11158 A7 2.26004 0.00000 0.00000 0.00000 0.00000 2.26004 A8 1.96476 -0.00000 0.00000 -0.00000 -0.00000 1.96476 A9 2.01167 -0.00000 0.00000 -0.00000 -0.00000 2.01167 A10 2.15010 0.00000 0.00000 0.00000 0.00000 2.15010 A11 2.12139 -0.00000 0.00000 -0.00000 -0.00000 2.12139 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.21389 0.00000 0.00000 0.00000 0.00000 2.21389 A14 2.14143 0.00000 0.00000 0.00000 0.00000 2.14143 A15 1.96929 -0.00000 0.00000 -0.00000 -0.00000 1.96929 A16 1.87577 -0.00000 0.00000 -0.00000 -0.00000 1.87577 A17 1.90531 0.00000 0.00000 0.00000 0.00000 1.90532 A18 1.91694 -0.00000 0.00000 -0.00000 -0.00000 1.91694 A19 1.88243 0.00000 0.00000 0.00000 0.00000 1.88243 A20 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83151 0.00000 0.00000 0.00000 0.00000 1.83151 A22 1.95004 0.00000 0.00000 0.00000 0.00000 1.95005 A23 1.95484 -0.00000 0.00000 -0.00000 -0.00000 1.95484 A24 1.93445 -0.00000 0.00000 -0.00000 -0.00000 1.93445 A25 1.93185 0.00000 0.00000 -0.00000 -0.00000 1.93185 A26 1.86273 0.00000 0.00000 0.00000 0.00000 1.86273 A27 2.09774 -0.00000 0.00000 -0.00000 -0.00000 2.09774 A28 2.12397 -0.00000 0.00000 -0.00000 -0.00000 2.12397 A29 2.06029 0.00000 0.00000 0.00000 0.00000 2.06029 A30 2.07806 -0.00000 0.00000 -0.00000 -0.00000 2.07806 A31 2.13356 -0.00000 0.00000 -0.00000 -0.00000 2.13356 A32 2.07014 0.00000 0.00000 0.00000 0.00000 2.07014 A33 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 A34 2.08812 0.00000 0.00000 0.00000 0.00000 2.08812 A35 2.12945 -0.00000 0.00000 -0.00000 -0.00000 2.12945 A36 2.06119 0.00000 0.00000 0.00000 0.00000 2.06119 A37 2.07157 -0.00000 0.00000 0.00000 0.00000 2.07157 A38 2.14890 0.00000 0.00000 -0.00000 -0.00000 2.14890 A39 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A40 2.05443 0.00000 0.00000 0.00000 0.00000 2.05443 A41 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A42 2.13353 0.00000 0.00000 -0.00000 -0.00000 2.13353 A43 2.23851 -0.00000 0.00000 -0.00000 -0.00000 2.23851 A44 2.03637 0.00000 0.00000 0.00000 0.00000 2.03637 A45 2.00830 0.00000 0.00000 0.00000 0.00000 2.00830 A46 1.96065 -0.00000 0.00000 0.00000 0.00000 1.96065 A47 2.19303 0.00000 0.00000 -0.00000 -0.00000 2.19303 A48 2.12853 -0.00000 0.00000 -0.00000 -0.00000 2.12853 A49 1.95123 -0.00000 0.00000 -0.00000 -0.00000 1.95123 A50 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A51 2.23295 0.00000 0.00000 -0.00000 -0.00000 2.23295 A52 1.99774 0.00000 0.00000 0.00000 0.00000 1.99774 A53 2.09648 0.00000 0.00000 0.00000 0.00000 2.09649 A54 2.18893 -0.00000 0.00000 -0.00000 -0.00000 2.18893 A55 2.12300 0.00000 0.00000 -0.00000 -0.00000 2.12300 A56 2.08391 -0.00000 0.00000 0.00000 0.00000 2.08391 A57 2.07627 -0.00000 0.00000 0.00000 0.00000 2.07627 A58 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A59 2.10678 0.00000 0.00000 -0.00000 -0.00000 2.10678 A60 2.06896 -0.00000 0.00000 0.00000 0.00000 2.06896 A61 2.09131 -0.00000 0.00000 -0.00000 -0.00000 2.09131 A62 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A63 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A64 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A65 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A66 2.09638 0.00000 0.00000 -0.00000 -0.00000 2.09638 A67 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A68 2.09236 0.00000 0.00000 0.00000 0.00000 2.09236 A69 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A70 2.10748 0.00000 0.00000 -0.00000 -0.00000 2.10748 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09695 0.00000 0.00000 0.00000 0.00000 2.09695 A73 3.14108 -0.00000 0.00000 -0.00000 -0.00000 3.14108 A74 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 -0.00602 -0.00000 0.00000 -0.00000 -0.00000 -0.00602 D2 3.08842 -0.00000 0.00000 -0.00000 -0.00000 3.08842 D3 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D4 3.13569 0.00000 0.00000 -0.00000 -0.00000 3.13569 D5 -2.91170 0.00000 0.00000 0.00000 0.00000 -2.91169 D6 -0.81427 0.00000 0.00000 0.00000 0.00000 -0.81427 D7 1.27461 0.00000 0.00000 0.00000 0.00000 1.27461 D8 0.00246 0.00000 0.00000 0.00000 0.00000 0.00246 D9 3.13691 0.00000 0.00000 0.00000 0.00000 3.13691 D10 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D11 3.13638 0.00000 0.00000 0.00000 0.00000 3.13638 D12 -0.00305 -0.00000 0.00000 -0.00000 -0.00000 -0.00305 D13 -3.12037 -0.00000 0.00000 -0.00000 -0.00000 -3.12037 D14 0.00034 0.00000 0.00000 0.00000 0.00000 0.00035 D15 -3.13423 0.00000 0.00000 0.00000 0.00000 -3.13423 D16 0.00488 0.00000 0.00000 0.00000 0.00000 0.00488 D17 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13584 D18 3.11951 0.00000 0.00000 0.00000 0.00000 3.11951 D19 -0.02122 -0.00000 0.00000 0.00000 0.00000 -0.02122 D20 1.79381 -0.00000 0.00000 0.00000 0.00000 1.79381 D21 -0.32203 0.00000 0.00000 0.00000 0.00000 -0.32203 D22 -2.39666 0.00000 0.00000 0.00000 0.00000 -2.39666 D23 -1.31813 0.00000 0.00000 0.00000 0.00000 -1.31813 D24 2.84921 0.00000 0.00000 0.00000 0.00000 2.84921 D25 0.77458 0.00000 0.00000 0.00000 0.00000 0.77458 D26 0.01027 0.00000 0.00000 0.00000 0.00000 0.01027 D27 -3.08617 0.00000 0.00000 0.00000 0.00000 -3.08616 D28 -0.01023 -0.00000 0.00000 -0.00000 -0.00000 -0.01023 D29 3.14007 -0.00000 0.00000 -0.00000 -0.00000 3.14007 D30 1.12698 0.00000 0.00000 0.00000 0.00000 1.12698 D31 -0.98077 0.00000 0.00000 0.00000 0.00000 -0.98077 D32 -3.04412 0.00000 0.00000 0.00000 0.00000 -3.04412 D33 -3.06391 0.00000 0.00000 0.00000 0.00000 -3.06390 D34 1.11153 -0.00000 0.00000 0.00000 0.00000 1.11153 D35 -0.95182 0.00000 0.00000 0.00000 0.00000 -0.95182 D36 -0.97886 0.00000 0.00000 0.00000 0.00000 -0.97886 D37 -3.08661 -0.00000 0.00000 0.00000 0.00000 -3.08660 D38 1.13323 -0.00000 0.00000 0.00000 0.00000 1.13323 D39 -0.04262 -0.00000 0.00000 -0.00000 -0.00000 -0.04262 D40 -3.13073 -0.00000 0.00000 0.00000 0.00000 -3.13073 D41 1.99336 0.00000 0.00000 -0.00000 -0.00000 1.99336 D42 -1.09475 0.00000 0.00000 0.00000 0.00000 -1.09475 D43 -2.18495 0.00000 0.00000 -0.00000 -0.00000 -2.18495 D44 1.01012 0.00000 0.00000 0.00000 0.00000 1.01012 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0.00000 0.00000 0.00000 -3.11672 D64 0.08234 -0.00000 0.00000 -0.00000 -0.00000 0.08234 D65 0.08084 0.00000 0.00000 -0.00000 -0.00000 0.08084 D66 -3.00328 -0.00000 0.00000 -0.00000 -0.00000 -3.00328 D67 -0.03725 -0.00000 0.00000 -0.00000 -0.00000 -0.03725 D68 3.04414 0.00000 0.00000 0.00000 0.00000 3.04414 D69 3.06314 0.00000 0.00000 0.00000 0.00000 3.06315 D70 -0.03445 0.00000 0.00000 0.00000 0.00000 -0.03445 D71 0.06706 0.00000 0.00000 0.00000 0.00000 0.06706 D72 -3.12594 0.00000 0.00000 -0.00000 -0.00000 -3.12595 D73 -3.07792 0.00000 0.00000 0.00000 0.00000 -3.07792 D74 0.01226 0.00000 0.00000 -0.00000 -0.00000 0.01226 D75 0.00547 -0.00000 0.00000 0.00000 0.00000 0.00548 D76 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13782 D77 -3.12928 -0.00000 0.00000 0.00000 0.00000 -3.12927 D78 0.00307 0.00000 0.00000 0.00000 0.00000 0.00308 D79 -3.09174 0.00000 0.00000 0.00004 0.00004 -3.09170 D80 0.04993 0.00000 0.00000 0.00004 0.00004 0.04997 D81 0.05957 0.00000 0.00000 0.00004 0.00004 0.05962 D82 -3.08194 0.00000 0.00000 0.00004 0.00004 -3.08190 D83 -3.13937 -0.00000 0.00000 0.00000 0.00000 -3.13937 D84 0.00661 0.00000 0.00000 0.00000 0.00000 0.00661 D85 0.00214 -0.00000 0.00000 0.00000 0.00000 0.00215 D86 -3.13506 0.00000 0.00000 0.00000 0.00000 -3.13505 D87 3.13957 -0.00000 0.00000 -0.00000 -0.00000 3.13957 D88 -0.00101 0.00000 0.00000 -0.00000 -0.00000 -0.00101 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14066 0.00000 0.00000 -0.00000 -0.00000 3.14066 D91 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13652 0.00000 0.00000 -0.00000 -0.00000 3.13651 D94 -0.00356 -0.00000 0.00000 -0.00000 -0.00000 -0.00356 D95 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D96 3.14135 -0.00000 0.00000 -0.00000 -0.00000 3.14135 D97 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D102 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D103 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D104 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D105 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D106 -0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00013 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-5.364833D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177617 5.328343 7.730247 2 9 0 -0.351823 7.442112 1.383777 3 9 0 2.912146 10.178842 4.807696 4 8 0 2.683861 5.922122 5.015410 5 1 0 1.734415 5.731508 4.979356 6 7 0 5.246115 6.056344 1.648421 7 7 0 4.962574 8.134904 2.518945 8 7 0 4.760849 7.181986 3.473494 9 7 0 1.861767 7.714353 8.756434 10 7 0 -0.063356 9.165117 15.992894 11 6 0 5.249173 7.407028 1.450836 12 6 0 4.931721 5.954985 2.930085 13 6 0 4.389698 7.547468 4.825797 14 6 0 2.874738 7.325533 5.118168 15 6 0 1.984257 8.111856 4.085709 16 6 0 1.175502 7.414730 3.177888 17 6 0 0.427409 8.131816 2.251004 18 6 0 0.409464 9.531284 2.235369 19 6 0 1.239826 10.203245 3.113961 20 6 0 2.018545 9.507372 3.998761 21 6 0 2.520149 7.837872 6.465464 22 6 0 2.179868 7.114027 7.595820 23 6 0 1.752074 5.487049 9.368330 24 6 0 1.629446 6.833424 9.747027 25 6 0 1.268045 7.313257 11.095293 26 6 0 1.076565 6.424846 12.167176 27 6 0 0.734205 6.896441 13.427728 28 6 0 0.577356 8.276726 13.638580 29 6 0 0.768408 9.174217 12.573800 30 6 0 1.110221 8.692437 11.317695 31 6 0 0.223864 8.767284 14.937682 32 1 0 5.474334 7.865366 0.497649 33 1 0 4.817072 5.044227 3.498575 34 1 0 1.152288 6.333189 3.137443 35 1 0 -0.292555 10.037720 1.574909 36 1 0 2.521371 8.914363 6.592578 37 1 0 1.604448 4.608672 9.980239 38 1 0 1.196909 5.356330 12.028923 39 1 0 0.589059 6.204103 14.249200 40 1 0 0.647786 10.239311 12.736797 41 1 0 1.258127 9.379397 10.493283 42 1 0 4.641742 8.596388 4.961337 43 1 0 4.959720 6.938408 5.531216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.151487 0.000000 3 F 5.710357 5.465017 0.000000 4 O 2.824747 4.971369 4.267895 0.000000 5 H 2.815381 4.495191 4.603835 0.969062 0.000000 6 N 6.850860 5.772980 5.694157 4.233176 4.851050 7 N 6.541441 5.478265 3.690572 4.039960 4.717091 8 N 5.313099 5.529376 3.765494 2.877263 3.678425 9 N 2.616460 7.702608 4.771744 4.228852 4.267811 10 N 9.381585 14.713201 11.618516 11.771549 11.675602 11 C 7.292900 5.601508 4.940967 4.635942 5.254650 12 C 5.569499 5.702495 5.044311 3.066355 3.804237 13 C 4.272429 5.860088 3.017883 2.363807 3.220531 14 C 3.361205 4.936595 2.870395 1.420054 1.964821 15 C 4.589988 3.634043 2.377956 2.479662 2.554815 16 C 5.106978 2.356333 3.648633 2.807048 2.528025 17 C 6.398812 1.354613 4.111072 4.197174 3.861819 18 C 7.140362 2.381052 3.646863 5.091911 4.870653 19 C 6.778954 3.626395 2.380333 4.901914 4.870395 20 C 5.604781 4.089265 1.379772 3.785530 3.911450 21 C 2.831032 5.850504 2.895168 2.408226 2.694933 22 C 1.790739 6.716143 4.207488 2.886722 2.992603 23 C 1.699879 8.485384 6.645154 4.472742 4.395812 24 C 2.575492 8.616257 6.101978 4.932591 4.894479 25 C 4.011327 9.846529 7.102713 6.395684 6.334361 26 C 4.701167 10.925055 8.463084 7.347373 7.251086 27 C 6.083064 12.105122 9.477475 8.690083 8.586762 28 C 6.794276 12.318285 9.330263 9.183712 9.099400 29 C 6.343234 11.378564 8.118944 8.448333 8.394105 30 C 5.032519 10.118479 6.916388 7.061854 7.023622 31 C 8.221350 13.630695 10.575253 10.611221 10.519789 32 H 8.343578 5.908339 5.522090 5.654476 6.214985 33 H 4.995447 6.077804 5.630880 2.760811 3.488243 34 H 4.811950 2.562695 4.547076 2.457937 2.023248 35 H 8.134382 2.603311 4.554222 6.134676 5.851694 36 H 3.777830 6.128163 2.222030 3.386350 3.654087 37 H 2.430826 9.260375 7.713111 5.247839 5.127035 38 H 4.409216 10.957563 8.851259 7.191697 7.079976 39 H 6.766626 12.959053 10.504156 9.472623 9.352283 40 H 7.177990 11.735187 8.246310 9.077639 9.037641 41 H 4.989075 9.451355 5.975014 6.632688 6.628525 42 H 4.941548 6.250359 2.349313 3.314803 4.081717 43 H 3.894630 6.757770 3.900828 2.545275 3.487657 6 7 8 9 10 6 N 0.000000 7 N 2.271260 0.000000 8 N 2.198510 1.363786 0.000000 9 N 8.045288 6.978405 6.049590 0.000000 10 N 15.608295 14.417650 13.562490 7.627396 0.000000 11 C 1.365063 1.323933 2.092905 8.058581 15.581569 12 C 1.323549 2.218567 1.352783 6.816622 14.348962 13 C 3.612841 2.448436 1.449156 4.676344 12.130562 14 C 4.390150 3.430758 2.506586 3.796613 11.413857 15 C 4.561274 3.365361 2.991476 4.689209 12.127783 16 C 4.555697 3.910853 3.605034 5.628580 12.993191 17 C 5.281157 4.543074 4.601670 6.674749 13.789420 18 C 5.984388 4.770859 5.097715 6.923490 13.770517 19 C 5.949365 4.300108 4.653479 6.198297 12.986258 20 C 5.277395 3.569429 3.633669 5.086743 12.178288 21 C 5.814520 4.650665 3.795103 2.386895 9.960322 22 C 6.774373 5.878802 4.864119 1.344843 8.930279 23 C 8.492904 8.014520 6.831883 2.312430 7.791587 24 C 8.903458 8.065281 7.020284 1.345839 6.878462 25 C 10.327065 9.374348 8.385030 2.446150 5.402639 26 C 11.321005 10.541050 9.472450 3.729951 4.841965 27 C 12.641803 11.764967 10.741609 4.874563 3.516116 28 C 13.057233 11.953934 11.046675 5.079500 2.596642 29 C 12.212080 10.944008 10.135291 4.230711 3.518824 30 C 10.842023 9.621303 8.782940 2.842803 4.843366 31 C 14.462941 13.307153 12.430809 6.480680 1.163718 32 H 2.156135 2.102423 3.135558 9.015596 16.506301 33 H 2.152099 3.245479 2.138645 6.596096 14.032402 34 H 4.365003 4.259930 3.722244 5.829582 13.219691 35 H 6.821556 5.668183 6.107105 7.849423 14.446185 36 H 6.327495 4.812641 4.212490 2.560737 9.752417 37 H 9.207426 8.909671 7.676102 3.348009 7.726240 38 H 11.164269 10.599075 9.446165 4.087969 5.639876 39 H 13.434644 12.667065 11.596376 5.837047 3.497673 40 H 12.711961 11.289395 10.586468 4.867490 3.501684 41 H 10.255648 8.880414 8.147092 2.480604 5.660208 42 H 4.218116 2.506228 2.056306 4.786335 12.006526 43 H 3.992012 3.241202 2.081609 4.538880 11.816778 11 12 13 14 15 11 C 0.000000 12 C 2.096994 0.000000 13 C 3.485510 2.534465 0.000000 14 C 4.369657 3.301104 1.558794 0.000000 15 C 4.254294 3.830810 2.579227 1.573923 0.000000 16 C 4.424654 4.037505 3.614455 2.580707 1.401503 17 C 4.941154 5.048621 4.761382 3.854886 2.406308 18 C 5.343289 5.807181 5.146660 4.387875 2.813984 19 C 5.163301 5.631306 4.461527 3.869239 2.423299 20 C 4.619558 4.716790 3.185526 2.597414 1.398642 21 C 5.725355 4.675451 2.503609 1.484396 2.454685 22 C 6.875123 5.539419 3.569909 2.581926 3.654422 23 C 8.865818 7.195840 5.642428 4.764900 5.903355 24 C 9.069632 7.625442 5.687473 4.818636 5.814705 25 C 10.434257 9.051964 7.007579 6.189317 7.091191 26 C 11.541892 10.020322 8.132219 7.330292 8.305421 27 C 12.809823 11.344866 9.369081 8.591553 9.503325 28 C 13.081412 11.790794 9.629689 8.875818 9.657323 29 C 12.121078 10.986258 8.705837 7.964967 8.640288 30 C 10.776739 9.615066 7.362789 6.589088 7.307710 31 C 14.456799 13.200581 11.004197 10.272713 11.013350 32 H 1.081359 3.140180 4.473294 5.329025 5.011543 33 H 3.156386 1.079724 2.865376 3.405891 4.216624 34 H 4.558755 3.803965 3.847836 2.806217 2.180605 35 H 6.135690 6.767444 6.220380 5.471964 3.898326 36 H 6.012526 5.289760 2.912140 2.196164 2.686429 37 H 9.688423 7.911256 6.554572 5.712679 6.867462 38 H 11.511825 9.853733 8.178020 7.379119 8.444376 39 H 13.673398 12.126134 10.249391 9.479329 10.434685 40 H 12.512694 11.527322 9.155973 8.455349 9.008526 41 H 10.078915 9.078758 6.729272 5.976926 6.571980 42 H 3.755950 3.344709 1.087258 2.182194 2.839669 43 H 4.117388 2.780968 1.092472 2.160468 3.509964 16 17 18 19 20 16 C 0.000000 17 C 1.390312 0.000000 18 C 2.440278 1.399671 0.000000 19 C 2.789989 2.386533 1.383097 0.000000 20 C 2.400771 2.734689 2.387313 1.368763 0.000000 21 C 3.577049 4.714620 5.021587 4.297300 3.020507 22 C 4.540628 5.716123 6.141001 5.523948 4.323535 23 C 6.509221 7.707519 8.308885 7.849970 6.713142 24 C 6.610414 7.702017 8.074145 7.450171 6.351689 25 C 7.918597 8.921780 9.173607 8.488491 7.465800 26 C 9.044168 10.082937 10.427645 9.811404 8.781361 27 C 10.272419 11.248975 11.502902 10.842711 9.867721 28 C 10.513177 11.389485 11.473244 10.719978 9.824339 29 C 9.567899 10.380896 10.350821 9.527312 8.672089 30 C 8.239737 9.109633 9.147862 8.342696 7.419971 31 C 11.875512 12.704214 12.726622 11.953850 11.109843 32 H 5.085932 5.349458 5.607839 5.499256 5.186178 33 H 4.356967 5.509880 6.415324 6.289680 5.291653 34 H 1.082547 2.132202 3.404900 3.871118 3.401133 35 H 3.406583 2.146608 1.088814 2.178135 3.390798 36 H 3.964892 4.883270 4.881190 3.924837 2.707837 37 H 7.370885 8.575491 9.254357 8.864421 7.742533 38 H 9.087260 10.193289 10.675393 10.147461 9.076879 39 H 11.152735 12.153145 12.467339 11.849480 10.864001 40 H 9.981457 10.697755 10.527967 9.641098 8.875134 41 H 7.575074 8.377453 8.302798 7.425190 6.540140 42 H 4.073306 5.032131 5.120264 4.191398 2.938980 43 H 4.481667 5.720652 6.187927 5.508166 4.195057 21 22 23 24 25 21 C 0.000000 22 C 1.384719 0.000000 23 C 3.813520 2.443738 0.000000 24 C 3.545550 2.238167 1.403985 0.000000 25 C 4.824760 3.621799 2.559633 1.476033 0.000000 26 C 6.048975 4.752846 3.028088 2.515897 1.405301 27 C 7.249070 6.012357 4.416012 3.788534 2.428780 28 C 7.444503 6.358841 5.234242 4.281845 2.805999 29 C 6.493549 5.569280 4.983758 3.769794 2.428742 30 C 5.124678 4.181850 3.806115 2.488478 1.405883 31 C 8.826960 7.775741 6.641766 5.714751 4.238922 32 H 6.659037 7.861428 9.909621 10.069709 11.415242 33 H 4.677898 5.293991 6.636590 7.239153 8.686439 34 H 3.900107 4.641417 6.316616 6.645638 8.018810 35 H 6.055424 7.135280 9.253460 8.985828 10.024764 36 H 1.083971 2.089097 4.476952 3.882832 4.940528 37 H 4.860029 3.506190 1.080635 2.237081 2.944706 38 H 6.233866 4.869097 2.721038 2.752443 2.169398 39 H 8.184428 6.901167 5.068498 4.663477 3.411506 40 H 6.971533 6.208407 5.928745 4.637074 3.411898 41 H 4.493587 3.791674 4.081651 2.678947 2.152080 42 H 2.709041 3.898553 6.118803 5.923242 7.117140 43 H 2.762854 3.467133 5.207579 5.373528 6.687895 26 27 28 29 30 26 C 0.000000 27 C 1.388742 0.000000 28 C 2.417374 1.405078 0.000000 29 C 2.796309 2.432822 1.405613 0.000000 30 C 2.421718 2.796288 2.417285 1.388073 0.000000 31 C 3.726905 2.457735 1.432924 2.459687 3.727672 32 H 12.553618 13.805599 14.029742 13.026597 11.696278 33 H 9.541601 10.894429 11.456174 10.761422 9.390890 34 H 9.030516 10.314166 10.694940 9.862233 8.513774 35 H 11.274905 12.304925 12.222520 11.083631 9.934760 36 H 6.273859 7.347465 7.337024 6.238223 4.936327 37 H 2.891339 4.228048 5.281381 5.316927 4.325527 38 H 1.084123 2.131360 3.391689 3.880305 3.412180 39 H 2.149701 1.084074 2.160731 3.414778 3.880353 40 H 3.880524 3.414621 2.160999 1.084225 2.149539 41 H 3.400626 3.879501 3.401797 2.147202 1.083257 42 H 8.327677 9.478314 9.587281 8.560736 7.272149 43 H 7.705752 8.956095 9.312656 8.494936 7.167887 31 32 33 34 35 31 C 0.000000 32 H 15.391408 0.000000 33 H 12.876796 4.170896 0.000000 34 H 12.084388 5.291140 3.901600 0.000000 35 H 13.432959 6.255927 7.398902 4.272311 0.000000 36 H 8.656843 6.853360 5.460865 4.524910 5.861494 37 H 6.616367 10.747166 7.247250 7.071228 10.184437 38 H 4.587190 12.552366 9.271991 8.945091 11.550771 39 H 2.679044 14.687779 11.610226 11.126771 13.270702 40 H 2.681505 13.368916 11.389319 10.375929 11.203241 41 H 4.604027 10.953601 8.965808 7.962347 9.076089 42 H 10.912118 4.599142 3.845550 4.541470 6.155698 43 H 10.689000 5.144013 2.782067 4.537948 7.269422 36 37 38 39 40 36 H 0.000000 37 H 5.554815 0.000000 38 H 6.630810 2.218599 0.000000 39 H 8.348845 4.669094 2.453127 0.000000 40 H 6.558753 6.341759 4.964487 4.309724 0.000000 41 H 4.126444 4.810714 4.306624 4.963573 2.478976 42 H 2.694073 7.093406 8.503859 10.412093 8.894305 43 H 3.313070 6.039812 7.673455 9.779833 9.022701 41 42 43 41 H 0.000000 42 H 6.531798 0.000000 43 H 6.654497 1.781788 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): 0.3098987 0.0577927 0.0546318 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 2787.4046123694 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-56841.chk" B after Tr= -0.000035 0.000020 -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 3.11D-15 for 1112. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2929 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1112. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2929 232. Error on total polarization charges = 0.00847 SCF Done: E(RB3LYP) = -1754.74508033 A.U. after 5 cycles NFock= 5 Conv=0.40D-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 -0.000000121 -0.000000045 -0.000000154 2 9 -0.000000678 0.000000619 0.000000307 3 9 0.000000098 0.000000169 0.000000200 4 8 -0.000000530 0.000000112 -0.000000163 5 1 -0.000000252 0.000000177 -0.000000130 6 7 -0.000000771 0.000000107 -0.000000434 7 7 -0.000000410 0.000000097 -0.000000217 8 7 -0.000000480 0.000000019 -0.000000295 9 7 0.000000194 -0.000000118 0.000000149 10 7 0.000001194 -0.000000467 0.000000439 11 6 -0.000000643 0.000000098 -0.000000426 12 6 -0.000000610 0.000000023 -0.000000568 13 6 -0.000000278 -0.000000004 -0.000000364 14 6 -0.000000093 -0.000000025 -0.000000068 15 6 -0.000000333 0.000000325 -0.000000049 16 6 -0.000000397 0.000000378 0.000000162 17 6 -0.000000542 0.000000471 0.000000155 18 6 -0.000000371 0.000000519 0.000000341 19 6 -0.000000193 0.000000451 0.000000318 20 6 -0.000000351 0.000000039 0.000000126 21 6 -0.000000070 0.000000092 0.000000070 22 6 0.000000050 -0.000000160 -0.000000157 23 6 0.000000116 -0.000000123 -0.000000030 24 6 0.000000319 -0.000000175 -0.000000107 25 6 0.000000425 -0.000000288 0.000000148 26 6 0.000000538 -0.000000324 0.000000012 27 6 0.000000691 -0.000000435 0.000000139 28 6 0.000000827 -0.000000318 0.000000320 29 6 0.000000833 -0.000000257 0.000000251 30 6 0.000000613 -0.000000217 0.000000212 31 6 0.000001083 -0.000000481 0.000000212 32 1 -0.000000745 0.000000208 -0.000000359 33 1 -0.000000615 0.000000082 -0.000000513 34 1 -0.000000553 0.000000374 0.000000065 35 1 -0.000000406 0.000000580 0.000000493 36 1 0.000000091 -0.000000025 0.000000034 37 1 0.000000110 -0.000000143 -0.000000186 38 1 0.000000394 -0.000000255 -0.000000035 39 1 0.000000744 -0.000000400 0.000000066 40 1 0.000000928 -0.000000319 0.000000372 41 1 0.000000587 -0.000000199 0.000000254 42 1 -0.000000173 -0.000000084 -0.000000241 43 1 -0.000000220 -0.000000077 -0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001194 RMS 0.000000384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000032 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 26 DE= -8.64D-12 DEPred=-5.36D-12 R= 1.61D+00 Trust test= 1.61D+00 RLast= 9.00D-05 DXMaxT set to 5.96D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00070 0.00363 0.00426 0.00640 0.00944 Eigenvalues --- 0.01230 0.01477 0.01489 0.01625 0.01733 Eigenvalues --- 0.01757 0.01770 0.01948 0.02014 0.02018 Eigenvalues --- 0.02032 0.02083 0.02088 0.02090 0.02127 Eigenvalues --- 0.02130 0.02155 0.02159 0.02166 0.02222 Eigenvalues --- 0.02246 0.02291 0.02333 0.02424 0.02451 Eigenvalues --- 0.02468 0.03656 0.04612 0.04828 0.05492 Eigenvalues --- 0.05513 0.06377 0.06467 0.07230 0.07607 Eigenvalues --- 0.07781 0.08141 0.09502 0.12421 0.12935 Eigenvalues --- 0.15245 0.15689 0.15810 0.15980 0.15992 Eigenvalues --- 0.16002 0.16005 0.16010 0.16025 0.16095 Eigenvalues --- 0.16234 0.17182 0.19353 0.19890 0.22034 Eigenvalues --- 0.22555 0.22903 0.23136 0.23663 0.23826 Eigenvalues --- 0.24004 0.24050 0.24378 0.24870 0.25013 Eigenvalues --- 0.25063 0.25141 0.25288 0.25703 0.25789 Eigenvalues --- 0.26487 0.27589 0.31070 0.32799 0.33494 Eigenvalues --- 0.34418 0.34651 0.35012 0.35128 0.35293 Eigenvalues --- 0.35379 0.35396 0.35497 0.35576 0.35697 Eigenvalues --- 0.35898 0.35945 0.36400 0.37354 0.38770 Eigenvalues --- 0.39258 0.39822 0.40839 0.41274 0.41908 Eigenvalues --- 0.42544 0.43662 0.44561 0.44775 0.45156 Eigenvalues --- 0.45411 0.45919 0.46075 0.46148 0.48057 Eigenvalues --- 0.48301 0.49454 0.50385 0.50646 0.50917 Eigenvalues --- 0.52381 0.53001 0.53803 0.54954 0.56263 Eigenvalues --- 0.58927 0.64646 1.25819 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.11466081D-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= 6.97626146D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004501 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 3.38401 -0.00000 0.00000 -0.00000 -0.00000 3.38400 R2 3.21231 0.00000 0.00000 -0.00000 -0.00000 3.21231 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.60739 0.00000 0.00000 -0.00000 -0.00000 2.60739 R5 1.83126 -0.00000 0.00000 -0.00000 -0.00000 1.83126 R6 2.68351 -0.00000 0.00000 0.00000 0.00000 2.68351 R7 2.57959 -0.00000 0.00000 -0.00000 -0.00000 2.57959 R8 2.50114 -0.00000 0.00000 0.00000 0.00000 2.50115 R9 2.57718 -0.00000 0.00000 -0.00000 -0.00000 2.57718 R10 2.50187 0.00000 0.00000 0.00000 0.00000 2.50187 R11 2.55639 0.00000 0.00000 -0.00000 -0.00000 2.55639 R12 2.73851 0.00000 0.00000 0.00000 0.00000 2.73851 R13 2.54139 0.00000 0.00000 0.00000 0.00000 2.54139 R14 2.54327 -0.00000 0.00000 -0.00000 -0.00000 2.54327 R15 2.19911 0.00000 0.00000 0.00000 0.00000 2.19911 R16 2.04347 -0.00000 0.00000 0.00000 0.00000 2.04347 R17 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 R18 2.94569 -0.00000 0.00000 0.00000 0.00000 2.94569 R19 2.05462 -0.00000 0.00000 0.00000 0.00000 2.05462 R20 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R21 2.97428 0.00000 0.00000 -0.00000 -0.00000 2.97428 R22 2.80510 0.00000 0.00000 0.00000 0.00000 2.80510 R23 2.64846 -0.00000 0.00000 -0.00000 -0.00000 2.64846 R24 2.64305 -0.00000 0.00000 -0.00000 -0.00000 2.64305 R25 2.62731 0.00000 0.00000 0.00000 0.00000 2.62731 R26 2.04572 -0.00000 0.00000 0.00000 0.00000 2.04572 R27 2.64499 0.00000 0.00000 -0.00000 -0.00000 2.64499 R28 2.61367 0.00000 0.00000 0.00000 0.00000 2.61367 R29 2.05756 -0.00000 0.00000 -0.00000 -0.00000 2.05756 R30 2.58659 0.00000 0.00000 0.00000 0.00000 2.58659 R31 2.61674 0.00000 0.00000 0.00000 0.00000 2.61674 R32 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 R33 2.65315 -0.00000 0.00000 0.00000 0.00000 2.65315 R34 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R35 2.78930 0.00000 0.00000 0.00000 0.00000 2.78930 R36 2.65563 -0.00000 0.00000 0.00000 0.00000 2.65563 R37 2.65673 0.00000 0.00000 0.00000 0.00000 2.65673 R38 2.62434 0.00000 0.00000 -0.00000 -0.00000 2.62434 R39 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R40 2.65521 0.00000 0.00000 0.00000 0.00000 2.65521 R41 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R42 2.65622 0.00000 0.00000 -0.00000 -0.00000 2.65622 R43 2.70783 -0.00000 0.00000 -0.00000 -0.00000 2.70783 R44 2.62308 -0.00000 0.00000 -0.00000 -0.00000 2.62308 R45 2.04889 -0.00000 0.00000 -0.00000 -0.00000 2.04889 R46 2.04706 -0.00000 0.00000 -0.00000 -0.00000 2.04706 A1 1.55035 0.00000 0.00000 0.00000 0.00000 1.55035 A2 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78899 -0.00000 0.00000 -0.00000 -0.00000 1.78899 A4 1.78498 0.00000 0.00000 -0.00000 -0.00000 1.78498 A5 1.91126 -0.00000 0.00000 0.00000 0.00000 1.91126 A6 2.11158 -0.00000 0.00000 -0.00000 -0.00000 2.11158 A7 2.26004 0.00000 0.00000 0.00000 0.00000 2.26004 A8 1.96476 0.00000 0.00000 0.00000 0.00000 1.96476 A9 2.01167 -0.00000 0.00000 0.00000 0.00000 2.01167 A10 2.15010 0.00000 0.00000 -0.00000 -0.00000 2.15010 A11 2.12139 -0.00000 0.00000 -0.00000 -0.00000 2.12139 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.21389 0.00000 0.00000 -0.00000 -0.00000 2.21389 A14 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A15 1.96929 0.00000 0.00000 0.00000 0.00000 1.96929 A16 1.87577 -0.00000 0.00000 -0.00000 -0.00000 1.87577 A17 1.90532 0.00000 0.00000 0.00000 0.00000 1.90532 A18 1.91694 -0.00000 0.00000 -0.00000 -0.00000 1.91694 A19 1.88243 -0.00000 0.00000 0.00000 0.00000 1.88243 A20 1.91389 0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83151 0.00000 0.00000 0.00000 0.00000 1.83151 A22 1.95005 -0.00000 0.00000 -0.00000 -0.00000 1.95005 A23 1.95484 -0.00000 0.00000 0.00000 0.00000 1.95484 A24 1.93445 -0.00000 0.00000 -0.00000 -0.00000 1.93445 A25 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A26 1.86273 -0.00000 0.00000 0.00000 0.00000 1.86273 A27 2.09774 -0.00000 0.00000 -0.00000 -0.00000 2.09774 A28 2.12397 0.00000 0.00000 -0.00000 -0.00000 2.12397 A29 2.06029 0.00000 0.00000 0.00000 0.00000 2.06029 A30 2.07806 0.00000 0.00000 -0.00000 -0.00000 2.07806 A31 2.13356 -0.00000 0.00000 0.00000 0.00000 2.13356 A32 2.07014 0.00000 0.00000 -0.00000 -0.00000 2.07014 A33 2.06431 0.00000 0.00000 -0.00000 -0.00000 2.06431 A34 2.08812 0.00000 0.00000 0.00000 0.00000 2.08812 A35 2.12945 -0.00000 0.00000 0.00000 0.00000 2.12945 A36 2.06119 0.00000 0.00000 0.00000 0.00000 2.06119 A37 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A38 2.14890 0.00000 0.00000 -0.00000 -0.00000 2.14890 A39 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A40 2.05443 -0.00000 0.00000 0.00000 0.00000 2.05443 A41 2.09443 0.00000 0.00000 -0.00000 -0.00000 2.09443 A42 2.13353 0.00000 0.00000 -0.00000 -0.00000 2.13353 A43 2.23851 0.00000 0.00000 0.00000 0.00000 2.23851 A44 2.03637 -0.00000 0.00000 0.00000 0.00000 2.03637 A45 2.00830 0.00000 0.00000 -0.00000 -0.00000 2.00830 A46 1.96065 -0.00000 0.00000 -0.00000 -0.00000 1.96065 A47 2.19303 0.00000 0.00000 0.00000 0.00000 2.19303 A48 2.12853 -0.00000 0.00000 -0.00000 -0.00000 2.12853 A49 1.95123 0.00000 0.00000 0.00000 0.00000 1.95123 A50 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A51 2.23295 -0.00000 0.00000 0.00000 0.00000 2.23295 A52 1.99774 0.00000 0.00000 -0.00000 -0.00000 1.99774 A53 2.09649 0.00000 0.00000 -0.00000 -0.00000 2.09648 A54 2.18893 -0.00000 0.00000 0.00000 0.00000 2.18893 A55 2.12300 0.00000 0.00000 0.00000 0.00000 2.12300 A56 2.08391 -0.00000 0.00000 -0.00000 -0.00000 2.08391 A57 2.07627 -0.00000 0.00000 -0.00000 -0.00000 2.07627 A58 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A59 2.10678 0.00000 0.00000 0.00000 0.00000 2.10678 A60 2.06896 -0.00000 0.00000 -0.00000 -0.00000 2.06896 A61 2.09131 -0.00000 0.00000 0.00000 0.00000 2.09131 A62 2.09896 0.00000 0.00000 -0.00000 -0.00000 2.09896 A63 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A64 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A65 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A66 2.09638 0.00000 0.00000 0.00000 0.00000 2.09638 A67 2.09134 -0.00000 0.00000 0.00000 0.00000 2.09134 A68 2.09236 0.00000 0.00000 0.00000 0.00000 2.09236 A69 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A70 2.10748 0.00000 0.00000 0.00000 0.00000 2.10748 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09695 -0.00000 0.00000 -0.00000 -0.00000 2.09695 A73 3.14108 -0.00000 0.00000 -0.00000 -0.00000 3.14108 A74 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 D1 -0.00602 0.00000 0.00000 0.00000 0.00000 -0.00602 D2 3.08842 0.00000 0.00000 0.00000 0.00000 3.08842 D3 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D4 3.13569 -0.00000 0.00000 0.00001 0.00001 3.13569 D5 -2.91169 0.00000 0.00000 0.00000 0.00000 -2.91169 D6 -0.81427 0.00000 0.00000 0.00000 0.00000 -0.81427 D7 1.27461 0.00000 0.00000 0.00000 0.00000 1.27461 D8 0.00246 0.00000 0.00000 -0.00000 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-3.08616 -0.00000 0.00000 -0.00000 -0.00000 -3.08617 D28 -0.01023 0.00000 0.00000 0.00000 0.00000 -0.01023 D29 3.14007 0.00000 0.00000 -0.00000 -0.00000 3.14007 D30 1.12698 -0.00000 0.00000 -0.00000 -0.00000 1.12698 D31 -0.98077 0.00000 0.00000 -0.00000 -0.00000 -0.98077 D32 -3.04412 0.00000 0.00000 -0.00000 -0.00000 -3.04412 D33 -3.06390 -0.00000 0.00000 -0.00000 -0.00000 -3.06391 D34 1.11153 0.00000 0.00000 -0.00000 -0.00000 1.11153 D35 -0.95182 0.00000 0.00000 -0.00000 -0.00000 -0.95182 D36 -0.97886 -0.00000 0.00000 -0.00000 -0.00000 -0.97886 D37 -3.08660 -0.00000 0.00000 -0.00000 -0.00000 -3.08661 D38 1.13323 -0.00000 0.00000 -0.00000 -0.00000 1.13323 D39 -0.04262 0.00000 0.00000 -0.00000 -0.00000 -0.04262 D40 -3.13073 -0.00000 0.00000 -0.00000 -0.00000 -3.13073 D41 1.99336 -0.00000 0.00000 -0.00000 -0.00000 1.99336 D42 -1.09475 -0.00000 0.00000 -0.00000 -0.00000 -1.09475 D43 -2.18495 0.00000 0.00000 -0.00000 -0.00000 -2.18495 D44 1.01012 0.00000 0.00000 -0.00000 -0.00000 1.01012 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0.00000 -0.00007 -0.00007 0.05955 D82 -3.08190 -0.00000 0.00000 -0.00007 -0.00007 -3.08197 D83 -3.13937 0.00000 0.00000 -0.00000 -0.00000 -3.13937 D84 0.00661 -0.00000 0.00000 -0.00001 -0.00001 0.00661 D85 0.00215 0.00000 0.00000 -0.00000 -0.00000 0.00214 D86 -3.13505 -0.00000 0.00000 -0.00001 -0.00001 -3.13506 D87 3.13957 0.00000 0.00000 0.00000 0.00000 3.13957 D88 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14066 -0.00000 0.00000 0.00000 0.00000 3.14066 D91 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D92 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13651 -0.00000 0.00000 0.00001 0.00001 3.13652 D94 -0.00356 0.00000 0.00000 0.00000 0.00000 -0.00355 D95 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D96 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 D97 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D98 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D102 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D104 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 D105 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D106 -0.00013 0.00000 0.00000 -0.00000 -0.00000 -0.00013 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000277 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-8.939347D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177638 5.328343 7.730251 2 9 0 -0.351829 7.442076 1.383786 3 9 0 2.912121 10.178845 4.807693 4 8 0 2.683881 5.922123 5.015414 5 1 0 1.734436 5.731499 4.979359 6 7 0 5.246121 6.056361 1.648417 7 7 0 4.962571 8.134921 2.518939 8 7 0 4.760852 7.182004 3.473490 9 7 0 1.861772 7.714352 8.756435 10 7 0 -0.063361 9.165122 15.992891 11 6 0 5.249172 7.407044 1.450831 12 6 0 4.931730 5.955002 2.930083 13 6 0 4.389701 7.547486 4.825793 14 6 0 2.874744 7.325535 5.118169 15 6 0 1.984252 8.111848 4.085711 16 6 0 1.175502 7.414713 3.177893 17 6 0 0.427399 8.131789 2.251010 18 6 0 0.409440 9.531257 2.235373 19 6 0 1.239797 10.203228 3.113963 20 6 0 2.018525 9.507364 3.998761 21 6 0 2.520153 7.837873 6.465465 22 6 0 2.179878 7.114027 7.595822 23 6 0 1.752091 5.487048 9.368333 24 6 0 1.629453 6.833422 9.747028 25 6 0 1.268047 7.313256 11.095293 26 6 0 1.076486 6.424840 12.167158 27 6 0 0.734124 6.896437 13.427709 28 6 0 0.577354 8.276728 13.638578 29 6 0 0.768486 9.174223 12.573816 30 6 0 1.110300 8.692442 11.317712 31 6 0 0.223860 8.767288 14.937679 32 1 0 5.474329 7.865383 0.497643 33 1 0 4.817087 5.044245 3.498575 34 1 0 1.152299 6.333170 3.137450 35 1 0 -0.292587 10.037685 1.574915 36 1 0 2.521367 8.914364 6.592578 37 1 0 1.604476 4.608670 9.980244 38 1 0 1.196763 5.356319 12.028890 39 1 0 0.588915 6.204095 14.249166 40 1 0 0.647924 10.239323 12.736826 41 1 0 1.258267 9.379406 10.493314 42 1 0 4.641734 8.596409 4.961328 43 1 0 4.959731 6.938435 5.531212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.151481 0.000000 3 F 5.710357 5.465017 0.000000 4 O 2.824747 4.971369 4.267895 0.000000 5 H 2.815381 4.495188 4.603835 0.969062 0.000000 6 N 6.850861 5.772977 5.694159 4.233173 4.851044 7 N 6.541445 5.478271 3.690577 4.039962 4.717092 8 N 5.313103 5.529376 3.765496 2.877262 3.678423 9 N 2.616460 7.702604 4.771742 4.228852 4.267812 10 N 9.381586 14.713192 11.618510 11.771550 11.675604 11 C 7.292903 5.601511 4.940972 4.635942 5.254648 12 C 5.569500 5.702491 5.044312 3.066351 3.804231 13 C 4.272434 5.860087 3.017883 2.363807 3.220531 14 C 3.361206 4.936595 2.870395 1.420054 1.964821 15 C 4.589986 3.634043 2.377956 2.479662 2.554814 16 C 5.106974 2.356333 3.648633 2.807047 2.528022 17 C 6.398807 1.354613 4.111072 4.197173 3.861816 18 C 7.140357 2.381052 3.646863 5.091911 4.870651 19 C 6.778950 3.626395 2.380333 4.901914 4.870393 20 C 5.604779 4.089265 1.379772 3.785530 3.911449 21 C 2.831032 5.850504 2.895168 2.408226 2.694935 22 C 1.790738 6.716141 4.207488 2.886722 2.992605 23 C 1.699879 8.485375 6.645153 4.472743 4.395811 24 C 2.575492 8.616249 6.101977 4.932592 4.894479 25 C 4.011327 9.846520 7.102711 6.395684 6.334361 26 C 4.701169 10.925015 8.463086 7.347373 7.251074 27 C 6.083065 12.105085 9.477476 8.690083 8.586753 28 C 6.794278 12.318277 9.330258 9.183713 9.099401 29 C 6.343235 11.378586 8.118935 8.448334 8.394117 30 C 5.032519 10.118504 6.916379 7.061855 7.023635 31 C 8.221351 13.630687 10.575247 10.611221 10.519791 32 H 8.343582 5.908345 5.522096 5.654477 6.214984 33 H 4.995446 6.077796 5.630879 2.760804 3.488233 34 H 4.811946 2.562695 4.547076 2.457936 2.023245 35 H 8.134376 2.603311 4.554222 6.134676 5.851692 36 H 3.777830 6.128164 2.222030 3.386350 3.654089 37 H 2.430825 9.260367 7.713110 5.247839 5.127034 38 H 4.409218 10.957498 8.851266 7.191697 7.079954 39 H 6.766627 12.958997 10.504159 9.472623 9.352267 40 H 7.177991 11.735230 8.246296 9.077640 9.037659 41 H 4.989075 9.451410 5.975000 6.632690 6.628549 42 H 4.941554 6.250356 2.349312 3.314803 4.081717 43 H 3.894638 6.757771 3.900826 2.545277 3.487658 6 7 8 9 10 6 N 0.000000 7 N 2.271260 0.000000 8 N 2.198510 1.363786 0.000000 9 N 8.045288 6.978409 6.049592 0.000000 10 N 15.608296 14.417651 13.562491 7.627395 0.000000 11 C 1.365062 1.323933 2.092904 8.058583 15.581570 12 C 1.323549 2.218567 1.352783 6.816621 14.348963 13 C 3.612842 2.448435 1.449156 4.676346 12.130564 14 C 4.390149 3.430761 2.506586 3.796613 11.413856 15 C 4.561273 3.365366 2.991476 4.689207 12.127779 16 C 4.555694 3.910858 3.605033 5.628577 12.993186 17 C 5.281155 4.543081 4.601670 6.674746 13.789413 18 C 5.984388 4.770866 5.097716 6.923486 13.770508 19 C 5.949366 4.300116 4.653481 6.198294 12.986249 20 C 5.277396 3.569436 3.633671 5.086740 12.178281 21 C 5.814519 4.650668 3.795103 2.386895 9.960320 22 C 6.774373 5.878805 4.864121 1.344843 8.930278 23 C 8.492906 8.014525 6.831887 2.312429 7.791589 24 C 8.903460 8.065287 7.020288 1.345839 6.878462 25 C 10.327067 9.374353 8.385034 2.446149 5.402639 26 C 11.321022 10.541070 9.472471 3.729952 4.841965 27 C 12.641817 11.764985 10.741627 4.874564 3.516116 28 C 13.057234 11.953937 11.046677 5.079499 2.596642 29 C 12.212069 10.943996 10.135278 4.230709 3.518824 30 C 10.842011 9.621291 8.782925 2.842800 4.843366 31 C 14.462942 13.307155 12.430810 6.480680 1.163718 32 H 2.156135 2.102423 3.135558 9.015599 16.506302 33 H 2.152099 3.245479 2.138645 6.596093 14.032403 34 H 4.364999 4.259933 3.722243 5.829580 13.219687 35 H 6.821556 5.668190 6.107106 7.849419 14.446174 36 H 6.327495 4.812644 4.212490 2.560737 9.752414 37 H 9.207427 8.909676 7.676105 3.348009 7.726245 38 H 11.164299 10.599109 9.446202 4.087973 5.639875 39 H 13.434667 12.667091 11.596403 5.837049 3.497673 40 H 12.711939 11.289371 10.586443 4.867486 3.501684 41 H 10.255623 8.880387 8.147061 2.480599 5.660208 42 H 4.218116 2.506227 2.056306 4.786340 12.006528 43 H 3.992013 3.241200 2.081610 4.538883 11.816780 11 12 13 14 15 11 C 0.000000 12 C 2.096993 0.000000 13 C 3.485510 2.534466 0.000000 14 C 4.369659 3.301101 1.558794 0.000000 15 C 4.254297 3.830807 2.579226 1.573923 0.000000 16 C 4.424657 4.037500 3.614454 2.580707 1.401502 17 C 4.941158 5.048617 4.761382 3.854886 2.406308 18 C 5.343294 5.807179 5.146659 4.387875 2.813984 19 C 5.163307 5.631306 4.461527 3.869239 2.423299 20 C 4.619563 4.716790 3.185526 2.597414 1.398642 21 C 5.725356 4.675449 2.503609 1.484396 2.454685 22 C 6.875125 5.539418 3.569911 2.581926 3.654421 23 C 8.865821 7.195842 5.642434 4.764901 5.903352 24 C 9.069636 7.625444 5.687478 4.818637 5.814702 25 C 10.434261 9.051966 7.007583 6.189317 7.091188 26 C 11.541910 10.020340 8.132242 7.330295 8.305409 27 C 12.809839 11.344882 9.369101 8.591556 9.503313 28 C 13.081414 11.790795 9.629691 8.875817 9.657319 29 C 12.121067 10.986245 8.705822 7.964964 8.640292 30 C 10.776727 9.615052 7.362772 6.589084 7.307716 31 C 14.456801 13.200581 11.004199 10.272712 11.013346 32 H 1.081359 3.140180 4.473294 5.329027 5.011548 33 H 3.156386 1.079724 2.865376 3.405887 4.216618 34 H 4.558756 3.803959 3.847835 2.806217 2.180605 35 H 6.135695 6.767441 6.220379 5.471964 3.898326 36 H 6.012528 5.289758 2.912140 2.196164 2.686430 37 H 9.688425 7.911257 6.554577 5.712680 6.867459 38 H 11.511856 9.853766 8.178061 7.379126 8.444358 39 H 13.673422 12.126159 10.249421 9.479333 10.434669 40 H 12.512672 11.527298 9.155945 8.455343 9.008536 41 H 10.078890 9.078730 6.729235 5.976920 6.571996 42 H 3.755949 3.344710 1.087258 2.182194 2.839667 43 H 4.117388 2.780971 1.092472 2.160468 3.509964 16 17 18 19 20 16 C 0.000000 17 C 1.390312 0.000000 18 C 2.440278 1.399671 0.000000 19 C 2.789989 2.386533 1.383097 0.000000 20 C 2.400771 2.734689 2.387313 1.368763 0.000000 21 C 3.577049 4.714620 5.021587 4.297300 3.020506 22 C 4.540626 5.716121 6.140999 5.523946 4.323534 23 C 6.509216 7.707512 8.308878 7.849964 6.713138 24 C 6.610409 7.702011 8.074138 7.450166 6.351686 25 C 7.918591 8.921773 9.173599 8.488485 7.465795 26 C 9.044144 10.082905 10.427614 9.811382 8.781349 27 C 10.272398 11.248945 11.502872 10.842690 9.867709 28 C 10.513172 11.389477 11.473235 10.719970 9.824332 29 C 9.567911 10.380912 10.350835 9.527319 8.672090 30 C 8.239751 9.109653 9.147879 8.342706 7.419974 31 C 11.875507 12.704206 12.726612 11.953841 11.109836 32 H 5.085937 5.349464 5.607846 5.499265 5.186184 33 H 4.356959 5.509873 6.415318 6.289677 5.291650 34 H 1.082547 2.132202 3.404899 3.871118 3.401133 35 H 3.406583 2.146608 1.088814 2.178135 3.390798 36 H 3.964894 4.883272 4.881191 3.924838 2.707838 37 H 7.370880 8.575484 9.254350 8.864416 7.742530 38 H 9.087222 10.193238 10.675344 10.147429 9.076863 39 H 11.152703 12.153100 12.467295 11.849450 10.863985 40 H 9.981482 10.697788 10.527998 9.641116 8.875139 41 H 7.575108 8.377498 8.302840 7.425217 6.540152 42 H 4.073304 5.032128 5.120262 4.191396 2.938979 43 H 4.481667 5.720652 6.187926 5.508165 4.195056 21 22 23 24 25 21 C 0.000000 22 C 1.384719 0.000000 23 C 3.813520 2.443738 0.000000 24 C 3.545550 2.238167 1.403985 0.000000 25 C 4.824760 3.621799 2.559634 1.476033 0.000000 26 C 6.048978 4.752848 3.028089 2.515898 1.405301 27 C 7.249072 6.012358 4.416013 3.788535 2.428780 28 C 7.444502 6.358840 5.234244 4.281846 2.805999 29 C 6.493545 5.569278 4.983760 3.769794 2.428743 30 C 5.124674 4.181848 3.806117 2.488478 1.405883 31 C 8.826958 7.775740 6.641768 5.714752 4.238922 32 H 6.659039 7.861430 9.909625 10.069714 11.415246 33 H 4.677894 5.293988 6.636590 7.239153 8.686439 34 H 3.900107 4.641416 6.316611 6.645634 8.018805 35 H 6.055424 7.135278 9.253452 8.985821 10.024754 36 H 1.083971 2.089097 4.476951 3.882832 4.940527 37 H 4.860029 3.506190 1.080635 2.237082 2.944708 38 H 6.233873 4.869101 2.721038 2.752445 2.169398 39 H 8.184432 6.901169 5.068498 4.663477 3.411506 40 H 6.971526 6.208404 5.928748 4.637074 3.411899 41 H 4.493579 3.791671 4.081654 2.678947 2.152080 42 H 2.709042 3.898557 6.118811 5.923249 7.117147 43 H 2.762853 3.467136 5.207588 5.373535 6.687901 26 27 28 29 30 26 C 0.000000 27 C 1.388742 0.000000 28 C 2.417374 1.405078 0.000000 29 C 2.796309 2.432822 1.405613 0.000000 30 C 2.421718 2.796288 2.417285 1.388073 0.000000 31 C 3.726905 2.457735 1.432924 2.459687 3.727672 32 H 12.553635 13.805614 14.029744 13.026587 11.696267 33 H 9.541618 10.894444 11.456175 10.761408 9.390874 34 H 9.030492 10.314144 10.694937 9.862246 8.513790 35 H 11.274867 12.304889 12.222509 11.083649 9.934781 36 H 6.273862 7.347467 7.337021 6.238215 4.936320 37 H 2.891339 4.228050 5.281386 5.316933 4.325532 38 H 1.084123 2.131360 3.391689 3.880304 3.412179 39 H 2.149701 1.084074 2.160731 3.414778 3.880353 40 H 3.880524 3.414621 2.160999 1.084225 2.149539 41 H 3.400626 3.879501 3.401797 2.147201 1.083257 42 H 8.327706 9.478339 9.587285 8.560718 7.272129 43 H 7.705786 8.956125 9.312660 8.494914 7.167862 31 32 33 34 35 31 C 0.000000 32 H 15.391409 0.000000 33 H 12.876797 4.170896 0.000000 34 H 12.084384 5.291143 3.901590 0.000000 35 H 13.432948 6.255935 7.398897 4.272311 0.000000 36 H 8.656840 6.853362 5.460861 4.524911 5.861496 37 H 6.616372 10.747169 7.247250 7.071223 10.184429 38 H 4.587189 12.552395 9.272024 8.945051 11.550713 39 H 2.679044 14.687802 11.610250 11.126738 13.270648 40 H 2.681505 13.368896 11.389295 10.375955 11.203280 41 H 4.604027 10.953578 8.965779 7.962381 9.076141 42 H 10.912121 4.599141 3.845551 4.541468 6.155696 43 H 10.689003 5.144012 2.782071 4.537949 7.269421 36 37 38 39 40 36 H 0.000000 37 H 5.554815 0.000000 38 H 6.630818 2.218595 0.000000 39 H 8.348849 4.669095 2.453126 0.000000 40 H 6.558741 6.341766 4.964487 4.309724 0.000000 41 H 4.126430 4.810720 4.306624 4.963573 2.478976 42 H 2.694073 7.093413 8.503908 10.412130 8.894271 43 H 3.313067 6.039819 7.673515 9.779878 9.022661 41 42 43 41 H 0.000000 42 H 6.531753 0.000000 43 H 6.654444 1.781788 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): 0.3098984 0.0577927 0.0546318 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 2787.4046028141 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-56841.chk" B after Tr= 0.000062 -0.000036 0.000020 Rot= 1.000000 0.000001 -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 3.55D-15 for 1488. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 906 556. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1488. Iteration 1 A^-1*A deviation from orthogonality is 3.24D-15 for 948 578. Error on total polarization charges = 0.00847 SCF Done: E(RB3LYP) = -1754.74508033 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 -0.000000079 -0.000000077 -0.000000163 2 9 -0.000000628 0.000000664 0.000000333 3 9 0.000000118 0.000000217 0.000000247 4 8 -0.000000503 0.000000148 -0.000000101 5 1 -0.000000250 0.000000205 -0.000000103 6 7 -0.000000664 0.000000178 -0.000000369 7 7 -0.000000496 0.000000064 -0.000000303 8 7 -0.000000444 0.000000063 -0.000000193 9 7 0.000000213 -0.000000140 0.000000103 10 7 0.000001201 -0.000000475 0.000000420 11 6 -0.000000662 0.000000136 -0.000000475 12 6 -0.000000721 -0.000000018 -0.000000613 13 6 -0.000000207 -0.000000088 -0.000000309 14 6 -0.000000046 -0.000000103 -0.000000080 15 6 -0.000000382 0.000000324 0.000000011 16 6 -0.000000485 0.000000392 0.000000085 17 6 -0.000000547 0.000000356 0.000000155 18 6 -0.000000386 0.000000545 0.000000381 19 6 -0.000000133 0.000000427 0.000000360 20 6 -0.000000405 0.000000087 -0.000000050 21 6 -0.000000073 0.000000009 0.000000030 22 6 0.000000025 -0.000000038 -0.000000136 23 6 0.000000076 -0.000000102 -0.000000015 24 6 0.000000266 -0.000000203 -0.000000134 25 6 0.000000474 -0.000000283 0.000000163 26 6 0.000000524 -0.000000313 -0.000000005 27 6 0.000000729 -0.000000436 0.000000149 28 6 0.000000843 -0.000000340 0.000000292 29 6 0.000000796 -0.000000255 0.000000215 30 6 0.000000625 -0.000000228 0.000000216 31 6 0.000001055 -0.000000456 0.000000272 32 1 -0.000000736 0.000000205 -0.000000348 33 1 -0.000000631 0.000000058 -0.000000494 34 1 -0.000000542 0.000000400 0.000000058 35 1 -0.000000419 0.000000591 0.000000475 36 1 0.000000115 -0.000000012 0.000000022 37 1 0.000000117 -0.000000146 -0.000000179 38 1 0.000000419 -0.000000259 -0.000000036 39 1 0.000000750 -0.000000395 0.000000074 40 1 0.000000914 -0.000000320 0.000000377 41 1 0.000000566 -0.000000201 0.000000247 42 1 -0.000000171 -0.000000089 -0.000000219 43 1 -0.000000214 -0.000000089 -0.000000361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001201 RMS 0.000000385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000035 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 27 DE= -1.05D-11 DEPred=-8.94D-12 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.47D-04 DXMaxT set to 5.96D-02 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00068 0.00365 0.00430 0.00628 0.00934 Eigenvalues --- 0.01222 0.01476 0.01483 0.01627 0.01733 Eigenvalues --- 0.01756 0.01770 0.01949 0.02014 0.02018 Eigenvalues --- 0.02024 0.02083 0.02088 0.02092 0.02127 Eigenvalues --- 0.02130 0.02156 0.02159 0.02166 0.02227 Eigenvalues --- 0.02251 0.02292 0.02339 0.02424 0.02450 Eigenvalues --- 0.02467 0.03668 0.04618 0.04837 0.05499 Eigenvalues --- 0.05536 0.06378 0.06428 0.07245 0.07623 Eigenvalues --- 0.07778 0.08140 0.09492 0.12404 0.12945 Eigenvalues --- 0.15277 0.15648 0.15802 0.15979 0.15992 Eigenvalues --- 0.16002 0.16005 0.16010 0.16022 0.16090 Eigenvalues --- 0.16230 0.17220 0.19307 0.19833 0.22034 Eigenvalues --- 0.22547 0.22899 0.23121 0.23664 0.23821 Eigenvalues --- 0.24014 0.24041 0.24379 0.24879 0.24998 Eigenvalues --- 0.25057 0.25124 0.25290 0.25742 0.25799 Eigenvalues --- 0.26513 0.27623 0.31019 0.32808 0.33499 Eigenvalues --- 0.34414 0.34653 0.35012 0.35125 0.35293 Eigenvalues --- 0.35379 0.35396 0.35497 0.35578 0.35694 Eigenvalues --- 0.35900 0.35945 0.36392 0.37292 0.38771 Eigenvalues --- 0.39241 0.39863 0.40800 0.41286 0.41911 Eigenvalues --- 0.42544 0.43644 0.44522 0.44816 0.45250 Eigenvalues --- 0.45326 0.45907 0.46082 0.46155 0.48046 Eigenvalues --- 0.48301 0.49499 0.50431 0.50639 0.50943 Eigenvalues --- 0.52356 0.52989 0.53797 0.54961 0.56050 Eigenvalues --- 0.58857 0.64676 1.25796 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.17324003D-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= 6.79877347D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003305 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 3.38400 0.00000 0.00000 0.00000 0.00000 3.38401 R2 3.21231 0.00000 0.00000 0.00000 0.00000 3.21231 R3 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R4 2.60739 0.00000 0.00000 0.00000 0.00000 2.60739 R5 1.83126 -0.00000 0.00000 -0.00000 -0.00000 1.83126 R6 2.68351 -0.00000 0.00000 -0.00000 -0.00000 2.68351 R7 2.57959 -0.00000 0.00000 -0.00000 -0.00000 2.57959 R8 2.50115 -0.00000 0.00000 -0.00000 -0.00000 2.50114 R9 2.57718 0.00000 0.00000 0.00000 0.00000 2.57718 R10 2.50187 0.00000 0.00000 0.00000 0.00000 2.50187 R11 2.55639 0.00000 0.00000 0.00000 0.00000 2.55639 R12 2.73851 -0.00000 0.00000 -0.00000 -0.00000 2.73851 R13 2.54139 0.00000 0.00000 0.00000 0.00000 2.54139 R14 2.54327 -0.00000 0.00000 -0.00000 -0.00000 2.54327 R15 2.19911 0.00000 0.00000 0.00000 0.00000 2.19911 R16 2.04347 -0.00000 0.00000 -0.00000 -0.00000 2.04347 R17 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 R18 2.94569 -0.00000 0.00000 -0.00000 -0.00000 2.94569 R19 2.05462 -0.00000 0.00000 -0.00000 -0.00000 2.05462 R20 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R21 2.97428 0.00000 0.00000 0.00000 0.00000 2.97428 R22 2.80510 -0.00000 0.00000 0.00000 0.00000 2.80510 R23 2.64846 -0.00000 0.00000 0.00000 0.00000 2.64846 R24 2.64305 -0.00000 0.00000 -0.00000 -0.00000 2.64305 R25 2.62731 -0.00000 0.00000 -0.00000 -0.00000 2.62731 R26 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 R27 2.64499 0.00000 0.00000 0.00000 0.00000 2.64499 R28 2.61367 0.00000 0.00000 0.00000 0.00000 2.61367 R29 2.05756 -0.00000 0.00000 -0.00000 -0.00000 2.05756 R30 2.58659 -0.00000 0.00000 -0.00000 -0.00000 2.58659 R31 2.61674 -0.00000 0.00000 -0.00000 -0.00000 2.61674 R32 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 R33 2.65315 -0.00000 0.00000 -0.00000 -0.00000 2.65315 R34 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R35 2.78930 0.00000 0.00000 -0.00000 -0.00000 2.78930 R36 2.65563 -0.00000 0.00000 -0.00000 -0.00000 2.65563 R37 2.65673 0.00000 0.00000 -0.00000 -0.00000 2.65673 R38 2.62434 0.00000 0.00000 0.00000 0.00000 2.62434 R39 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 R40 2.65521 0.00000 0.00000 0.00000 0.00000 2.65521 R41 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R42 2.65622 0.00000 0.00000 0.00000 0.00000 2.65622 R43 2.70783 -0.00000 0.00000 0.00000 0.00000 2.70783 R44 2.62308 -0.00000 0.00000 -0.00000 -0.00000 2.62308 R45 2.04889 -0.00000 0.00000 -0.00000 -0.00000 2.04889 R46 2.04706 -0.00000 0.00000 0.00000 0.00000 2.04706 A1 1.55035 0.00000 0.00000 -0.00000 -0.00000 1.55035 A2 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78899 0.00000 0.00000 0.00000 0.00000 1.78899 A4 1.78498 0.00000 0.00000 0.00000 0.00000 1.78498 A5 1.91126 -0.00000 0.00000 -0.00000 -0.00000 1.91126 A6 2.11158 -0.00000 0.00000 -0.00000 -0.00000 2.11158 A7 2.26004 0.00000 0.00000 0.00000 0.00000 2.26004 A8 1.96476 0.00000 0.00000 -0.00000 -0.00000 1.96476 A9 2.01167 -0.00000 0.00000 -0.00000 -0.00000 2.01167 A10 2.15010 0.00000 0.00000 0.00000 0.00000 2.15010 A11 2.12139 0.00000 0.00000 -0.00000 -0.00000 2.12139 A12 1.92786 0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.21389 0.00000 0.00000 0.00000 0.00000 2.21389 A14 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A15 1.96929 -0.00000 0.00000 -0.00000 -0.00000 1.96929 A16 1.87577 -0.00000 0.00000 0.00000 0.00000 1.87577 A17 1.90532 0.00000 0.00000 0.00000 0.00000 1.90532 A18 1.91694 -0.00000 0.00000 -0.00000 -0.00000 1.91694 A19 1.88243 0.00000 0.00000 -0.00000 -0.00000 1.88243 A20 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83151 -0.00000 0.00000 0.00000 0.00000 1.83151 A22 1.95005 0.00000 0.00000 0.00000 0.00000 1.95005 A23 1.95484 -0.00000 0.00000 -0.00000 -0.00000 1.95484 A24 1.93445 -0.00000 0.00000 0.00000 0.00000 1.93445 A25 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A26 1.86273 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2.03637 A45 2.00830 0.00000 0.00000 0.00000 0.00000 2.00830 A46 1.96065 -0.00000 0.00000 -0.00000 -0.00000 1.96065 A47 2.19303 0.00000 0.00000 -0.00000 -0.00000 2.19303 A48 2.12853 0.00000 0.00000 0.00000 0.00000 2.12853 A49 1.95123 0.00000 0.00000 -0.00000 -0.00000 1.95123 A50 2.09899 -0.00000 0.00000 0.00000 0.00000 2.09899 A51 2.23295 -0.00000 0.00000 -0.00000 -0.00000 2.23295 A52 1.99774 0.00000 0.00000 0.00000 0.00000 1.99774 A53 2.09648 0.00000 0.00000 0.00000 0.00000 2.09649 A54 2.18893 -0.00000 0.00000 -0.00000 -0.00000 2.18893 A55 2.12300 0.00000 0.00000 -0.00000 -0.00000 2.12300 A56 2.08391 -0.00000 0.00000 0.00000 0.00000 2.08391 A57 2.07627 0.00000 0.00000 0.00000 0.00000 2.07627 A58 2.10743 0.00000 0.00000 -0.00000 -0.00000 2.10743 A59 2.10678 0.00000 0.00000 -0.00000 -0.00000 2.10678 A60 2.06896 -0.00000 0.00000 0.00000 0.00000 2.06896 A61 2.09131 -0.00000 0.00000 -0.00000 -0.00000 2.09131 A62 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A63 2.09291 -0.00000 0.00000 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-3.08197 0.00000 0.00000 0.00005 0.00005 -3.08191 D83 -3.13937 -0.00000 0.00000 0.00000 0.00000 -3.13937 D84 0.00661 0.00000 0.00000 0.00001 0.00001 0.00661 D85 0.00214 -0.00000 0.00000 0.00000 0.00000 0.00215 D86 -3.13506 0.00000 0.00000 0.00001 0.00001 -3.13506 D87 3.13957 -0.00000 0.00000 -0.00000 -0.00000 3.13957 D88 -0.00101 0.00000 0.00000 -0.00000 -0.00000 -0.00101 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14066 0.00000 0.00000 -0.00000 -0.00000 3.14066 D91 -0.00078 0.00000 0.00000 -0.00000 -0.00000 -0.00078 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13652 -0.00000 0.00000 -0.00000 -0.00000 3.13652 D94 -0.00355 -0.00000 0.00000 -0.00000 -0.00000 -0.00356 D95 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D96 3.14135 -0.00000 0.00000 -0.00000 -0.00000 3.14135 D97 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D102 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D103 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D104 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D105 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D106 -0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00013 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-5.080081D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177621 5.328343 7.730248 2 9 0 -0.351826 7.442101 1.383782 3 9 0 2.912140 10.178842 4.807695 4 8 0 2.683868 5.922122 5.015412 5 1 0 1.734423 5.731505 4.979356 6 7 0 5.246115 6.056350 1.648417 7 7 0 4.962577 8.134910 2.518943 8 7 0 4.760850 7.181991 3.473492 9 7 0 1.861769 7.714352 8.756434 10 7 0 -0.063358 9.165118 15.992893 11 6 0 5.249175 7.407034 1.450834 12 6 0 4.931720 5.954990 2.930082 13 6 0 4.389700 7.547473 4.825795 14 6 0 2.874741 7.325533 5.118169 15 6 0 1.984256 8.111853 4.085711 16 6 0 1.175502 7.414725 3.177891 17 6 0 0.427405 8.131807 2.251007 18 6 0 0.409458 9.531276 2.235371 19 6 0 1.239819 10.203240 3.113962 20 6 0 2.018540 9.507369 3.998761 21 6 0 2.520152 7.837872 6.465465 22 6 0 2.179871 7.114027 7.595821 23 6 0 1.752077 5.487049 9.368330 24 6 0 1.629447 6.833423 9.747027 25 6 0 1.268045 7.313257 11.095293 26 6 0 1.076544 6.424845 12.167171 27 6 0 0.734183 6.896441 13.427723 28 6 0 0.577355 8.276727 13.638579 29 6 0 0.768428 9.174219 12.573804 30 6 0 1.110241 8.692438 11.317699 31 6 0 0.223862 8.767286 14.937681 32 1 0 5.474337 7.865373 0.497648 33 1 0 4.817070 5.044232 3.498571 34 1 0 1.152290 6.333183 3.137447 35 1 0 -0.292564 10.037710 1.574912 36 1 0 2.521373 8.914363 6.592578 37 1 0 1.604453 4.608672 9.980240 38 1 0 1.196870 5.356327 12.028914 39 1 0 0.589021 6.204101 14.249191 40 1 0 0.647822 10.239315 12.736804 41 1 0 1.258164 9.379399 10.493291 42 1 0 4.641740 8.596394 4.961333 43 1 0 4.959725 6.938416 5.531214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.151483 0.000000 3 F 5.710357 5.465017 0.000000 4 O 2.824747 4.971369 4.267895 0.000000 5 H 2.815382 4.495189 4.603835 0.969062 0.000000 6 N 6.850862 5.772979 5.694157 4.233176 4.851047 7 N 6.541444 5.478271 3.690574 4.039963 4.717093 8 N 5.313102 5.529376 3.765494 2.877263 3.678423 9 N 2.616460 7.702605 4.771743 4.228852 4.267813 10 N 9.381585 14.713196 11.618515 11.771549 11.675604 11 C 7.292903 5.601513 4.940969 4.635944 5.254650 12 C 5.569501 5.702491 5.044310 3.066353 3.804232 13 C 4.272432 5.860088 3.017883 2.363807 3.220531 14 C 3.361206 4.936595 2.870395 1.420054 1.964821 15 C 4.589986 3.634043 2.377956 2.479662 2.554815 16 C 5.106975 2.356333 3.648633 2.807048 2.528023 17 C 6.398809 1.354613 4.111072 4.197174 3.861817 18 C 7.140359 2.381052 3.646864 5.091912 4.870651 19 C 6.778952 3.626396 2.380333 4.901914 4.870394 20 C 5.604780 4.089265 1.379772 3.785530 3.911450 21 C 2.831032 5.850503 2.895168 2.408226 2.694935 22 C 1.790738 6.716141 4.207488 2.886721 2.992605 23 C 1.699879 8.485379 6.645154 4.472742 4.395813 24 C 2.575492 8.616252 6.101977 4.932591 4.894480 25 C 4.011327 9.846524 7.102712 6.395684 6.334362 26 C 4.701168 10.925042 8.463085 7.347373 7.251084 27 C 6.083064 12.105110 9.477475 8.690083 8.586761 28 C 6.794277 12.318280 9.330261 9.183712 9.099402 29 C 6.343234 11.378567 8.118942 8.448333 8.394109 30 C 5.032519 10.118483 6.916386 7.061854 7.023627 31 C 8.221350 13.630690 10.575252 10.611221 10.519791 32 H 8.343582 5.908347 5.522092 5.654479 6.214986 33 H 4.995448 6.077796 5.630878 2.760806 3.488235 34 H 4.811946 2.562695 4.547076 2.457937 2.023245 35 H 8.134379 2.603311 4.554222 6.134676 5.851693 36 H 3.777830 6.128164 2.222030 3.386350 3.654089 37 H 2.430826 9.260370 7.713110 5.247838 5.127036 38 H 4.409216 10.957543 8.851260 7.191696 7.079972 39 H 6.766626 12.959035 10.504157 9.472622 9.352280 40 H 7.177990 11.735196 8.246306 9.077640 9.037647 41 H 4.989075 9.451368 5.975010 6.632689 6.628533 42 H 4.941551 6.250357 2.349312 3.314803 4.081716 43 H 3.894635 6.757771 3.900826 2.545276 3.487658 6 7 8 9 10 6 N 0.000000 7 N 2.271260 0.000000 8 N 2.198510 1.363786 0.000000 9 N 8.045289 6.978408 6.049592 0.000000 10 N 15.608297 14.417652 13.562492 7.627396 0.000000 11 C 1.365062 1.323933 2.092905 8.058583 15.581571 12 C 1.323549 2.218567 1.352783 6.816622 14.348964 13 C 3.612841 2.448435 1.449156 4.676346 12.130564 14 C 4.390149 3.430761 2.506586 3.796613 11.413857 15 C 4.561273 3.365365 2.991476 4.689208 12.127782 16 C 4.555696 3.910859 3.605034 5.628578 12.993188 17 C 5.281155 4.543080 4.601670 6.674747 13.789417 18 C 5.984386 4.770864 5.097715 6.923488 13.770514 19 C 5.949364 4.300112 4.653479 6.198296 12.986255 20 C 5.277394 3.569434 3.633669 5.086741 12.178285 21 C 5.814520 4.650667 3.795103 2.386895 9.960322 22 C 6.774374 5.878804 4.864120 1.344843 8.930279 23 C 8.492907 8.014523 6.831886 2.312430 7.791587 24 C 8.903460 8.065284 7.020287 1.345839 6.878462 25 C 10.327068 9.374351 8.385033 2.446150 5.402639 26 C 11.321011 10.541057 9.472457 3.729951 4.841965 27 C 12.641808 11.764973 10.741615 4.874563 3.516116 28 C 13.057234 11.953936 11.046677 5.079500 2.596642 29 C 12.212078 10.944006 10.135289 4.230711 3.518824 30 C 10.842021 9.621301 8.782937 2.842802 4.843366 31 C 14.462943 13.307155 12.430810 6.480680 1.163718 32 H 2.156135 2.102423 3.135558 9.015598 16.506303 33 H 2.152099 3.245479 2.138645 6.596095 14.032404 34 H 4.365002 4.259935 3.722244 5.829580 13.219688 35 H 6.821554 5.668187 6.107105 7.849420 14.446181 36 H 6.327494 4.812642 4.212490 2.560737 9.752417 37 H 9.207429 8.909675 7.676105 3.348009 7.726240 38 H 11.164279 10.599086 9.446176 4.087970 5.639876 39 H 13.434652 12.667073 11.596384 5.837048 3.497673 40 H 12.711956 11.289390 10.586462 4.867489 3.501684 41 H 10.255643 8.880408 8.147085 2.480603 5.660208 42 H 4.218116 2.506227 2.056306 4.786338 12.006528 43 H 3.992013 3.241201 2.081610 4.538883 11.816780 11 12 13 14 15 11 C 0.000000 12 C 2.096994 0.000000 13 C 3.485510 2.534466 0.000000 14 C 4.369659 3.301102 1.558794 0.000000 15 C 4.254297 3.830807 2.579227 1.573923 0.000000 16 C 4.424658 4.037501 3.614455 2.580707 1.401502 17 C 4.941158 5.048617 4.761382 3.854886 2.406308 18 C 5.343292 5.807177 5.146659 4.387875 2.813984 19 C 5.163304 5.631303 4.461527 3.869239 2.423299 20 C 4.619561 4.716788 3.185526 2.597415 1.398642 21 C 5.725356 4.675450 2.503609 1.484396 2.454685 22 C 6.875125 5.539419 3.569911 2.581926 3.654421 23 C 8.865821 7.195842 5.642431 4.764900 5.903353 24 C 9.069635 7.625444 5.687476 4.818637 5.814703 25 C 10.434260 9.051966 7.007581 6.189317 7.091189 26 C 11.541899 10.020328 8.132226 7.330293 8.305417 27 C 12.809829 11.344872 9.369088 8.591554 9.503321 28 C 13.081414 11.790796 9.629691 8.875818 9.657321 29 C 12.121076 10.986256 8.705835 7.964967 8.640289 30 C 10.776737 9.615064 7.362786 6.589087 7.307711 31 C 14.456801 13.200582 11.004199 10.272713 11.013348 32 H 1.081359 3.140180 4.473294 5.329028 5.011548 33 H 3.156386 1.079724 2.865376 3.405887 4.216618 34 H 4.558759 3.803961 3.847836 2.806217 2.180605 35 H 6.135693 6.767439 6.220379 5.471964 3.898326 36 H 6.012527 5.289758 2.912140 2.196164 2.686429 37 H 9.688426 7.911259 6.554575 5.712679 6.867460 38 H 11.511835 9.853743 8.178032 7.379121 8.444370 39 H 13.673406 12.126143 10.249400 9.479330 10.434680 40 H 12.512689 11.527317 9.155967 8.455348 9.008528 41 H 10.078910 9.078752 6.729263 5.976925 6.571984 42 H 3.755949 3.344710 1.087258 2.182194 2.839668 43 H 4.117388 2.780971 1.092472 2.160468 3.509964 16 17 18 19 20 16 C 0.000000 17 C 1.390312 0.000000 18 C 2.440278 1.399671 0.000000 19 C 2.789989 2.386533 1.383097 0.000000 20 C 2.400771 2.734689 2.387313 1.368763 0.000000 21 C 3.577049 4.714619 5.021587 4.297300 3.020507 22 C 4.540626 5.716121 6.141000 5.523947 4.323534 23 C 6.509218 7.707515 8.308881 7.849967 6.713140 24 C 6.610411 7.702014 8.074141 7.450169 6.351688 25 C 7.918594 8.921776 9.173604 8.488489 7.465798 26 C 9.044160 10.082927 10.427635 9.811398 8.781357 27 C 10.272412 11.248965 11.502893 10.842705 9.867717 28 C 10.513174 11.389481 11.473240 10.719975 9.824336 29 C 9.567900 10.380898 10.350823 9.527313 8.672089 30 C 8.239739 9.109637 9.147865 8.342698 7.419971 31 C 11.875509 12.704210 12.726618 11.953847 11.109841 32 H 5.085938 5.349465 5.607844 5.499261 5.186181 33 H 4.356959 5.509873 6.415316 6.289675 5.291649 34 H 1.082547 2.132202 3.404899 3.871118 3.401133 35 H 3.406583 2.146608 1.088814 2.178135 3.390798 36 H 3.964893 4.883271 4.881191 3.924838 2.707837 37 H 7.370882 8.575487 9.254353 8.864419 7.742531 38 H 9.087248 10.193274 10.675378 10.147452 9.076874 39 H 11.152725 12.153131 12.467326 11.849471 10.863996 40 H 9.981462 10.697762 10.527974 9.641102 8.875134 41 H 7.575082 8.377463 8.302807 7.425196 6.540143 42 H 4.073305 5.032129 5.120262 4.191396 2.938979 43 H 4.481668 5.720652 6.187926 5.508165 4.195056 21 22 23 24 25 21 C 0.000000 22 C 1.384719 0.000000 23 C 3.813520 2.443738 0.000000 24 C 3.545550 2.238167 1.403985 0.000000 25 C 4.824760 3.621799 2.559633 1.476033 0.000000 26 C 6.048976 4.752847 3.028088 2.515897 1.405301 27 C 7.249070 6.012357 4.416012 3.788534 2.428780 28 C 7.444503 6.358841 5.234243 4.281845 2.805999 29 C 6.493548 5.569280 4.983758 3.769794 2.428742 30 C 5.124677 4.181850 3.806115 2.488478 1.405883 31 C 8.826959 7.775741 6.641766 5.714751 4.238922 32 H 6.659039 7.861430 9.909624 10.069712 11.415245 33 H 4.677896 5.293990 6.636591 7.239154 8.686440 34 H 3.900107 4.641415 6.316612 6.645635 8.018807 35 H 6.055424 7.135278 9.253456 8.985824 10.024760 36 H 1.083971 2.089097 4.476952 3.882832 4.940528 37 H 4.860029 3.506190 1.080635 2.237081 2.944706 38 H 6.233868 4.869098 2.721038 2.752444 2.169398 39 H 8.184429 6.901167 5.068498 4.663477 3.411506 40 H 6.971532 6.208406 5.928746 4.637074 3.411898 41 H 4.493585 3.791674 4.081652 2.678947 2.152080 42 H 2.709041 3.898556 6.118807 5.923246 7.117143 43 H 2.762854 3.467135 5.207584 5.373532 6.687898 26 27 28 29 30 26 C 0.000000 27 C 1.388742 0.000000 28 C 2.417374 1.405078 0.000000 29 C 2.796309 2.432822 1.405613 0.000000 30 C 2.421718 2.796288 2.417285 1.388073 0.000000 31 C 3.726905 2.457735 1.432924 2.459687 3.727672 32 H 12.553624 13.805605 14.029744 13.026596 11.696276 33 H 9.541607 10.894434 11.456176 10.761419 9.390887 34 H 9.030507 10.314158 10.694937 9.862234 8.513776 35 H 11.274893 12.304914 12.222516 11.083634 9.934764 36 H 6.273860 7.347466 7.337023 6.238221 4.936326 37 H 2.891339 4.228048 5.281382 5.316928 4.325528 38 H 1.084123 2.131360 3.391689 3.880305 3.412179 39 H 2.149701 1.084074 2.160731 3.414778 3.880353 40 H 3.880524 3.414621 2.160999 1.084225 2.149539 41 H 3.400626 3.879501 3.401797 2.147202 1.083257 42 H 8.327686 9.478323 9.587284 8.560733 7.272146 43 H 7.705763 8.956105 9.312659 8.494931 7.167882 31 32 33 34 35 31 C 0.000000 32 H 15.391409 0.000000 33 H 12.876798 4.170896 0.000000 34 H 12.084385 5.291147 3.901592 0.000000 35 H 13.432955 6.255932 7.398895 4.272311 0.000000 36 H 8.656843 6.853361 5.460862 4.524910 5.861495 37 H 6.616368 10.747170 7.247252 7.071224 10.184433 38 H 4.587190 12.552376 9.272001 8.945078 11.550754 39 H 2.679044 14.687787 11.610234 11.126760 13.270686 40 H 2.681505 13.368912 11.389314 10.375934 11.203250 41 H 4.604027 10.953596 8.965801 7.962354 9.076101 42 H 10.912120 4.599140 3.845551 4.541469 6.155696 43 H 10.689003 5.144012 2.782071 4.537949 7.269421 36 37 38 39 40 36 H 0.000000 37 H 5.554815 0.000000 38 H 6.630812 2.218598 0.000000 39 H 8.348846 4.669094 2.453127 0.000000 40 H 6.558750 6.341761 4.964487 4.309724 0.000000 41 H 4.126441 4.810715 4.306624 4.963573 2.478976 42 H 2.694072 7.093410 8.503873 10.412104 8.894297 43 H 3.313068 6.039817 7.673473 9.779847 9.022692 41 42 43 41 H 0.000000 42 H 6.531787 0.000000 43 H 6.654485 1.781788 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): 0.3098986 0.0577927 0.0546318 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 2787.4045685656 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-56841.chk" B after Tr= -0.000045 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 3.44D-15 for 77. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2678 621. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 77. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2363 1478. Error on total polarization charges = 0.00847 SCF Done: E(RB3LYP) = -1754.74508033 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 -0.000000112 -0.000000064 -0.000000157 2 9 -0.000000658 0.000000635 0.000000295 3 9 -0.000000014 0.000000094 0.000000124 4 8 -0.000000404 0.000000097 -0.000000203 5 1 -0.000000368 0.000000179 -0.000000102 6 7 -0.000000761 0.000000124 -0.000000482 7 7 -0.000000419 0.000000114 -0.000000258 8 7 -0.000000475 0.000000027 -0.000000346 9 7 0.000000215 -0.000000116 0.000000060 10 7 0.000001208 -0.000000483 0.000000390 11 6 -0.000000674 0.000000113 -0.000000362 12 6 -0.000000593 0.000000048 -0.000000500 13 6 -0.000000290 -0.000000026 -0.000000303 14 6 -0.000000167 0.000000039 -0.000000065 15 6 -0.000000276 0.000000260 0.000000059 16 6 -0.000000440 0.000000369 0.000000113 17 6 -0.000000543 0.000000459 0.000000197 18 6 -0.000000378 0.000000503 0.000000356 19 6 -0.000000197 0.000000395 0.000000335 20 6 -0.000000199 0.000000206 0.000000142 21 6 -0.000000049 0.000000037 -0.000000014 22 6 0.000000036 -0.000000078 -0.000000045 23 6 0.000000123 -0.000000125 -0.000000111 24 6 0.000000300 -0.000000175 0.000000007 25 6 0.000000448 -0.000000241 0.000000091 26 6 0.000000531 -0.000000294 0.000000012 27 6 0.000000692 -0.000000372 0.000000132 28 6 0.000000853 -0.000000365 0.000000243 29 6 0.000000824 -0.000000289 0.000000280 30 6 0.000000616 -0.000000259 0.000000204 31 6 0.000001051 -0.000000440 0.000000313 32 1 -0.000000739 0.000000197 -0.000000365 33 1 -0.000000627 0.000000035 -0.000000497 34 1 -0.000000559 0.000000357 0.000000042 35 1 -0.000000429 0.000000606 0.000000471 36 1 0.000000080 -0.000000008 0.000000053 37 1 0.000000104 -0.000000179 -0.000000169 38 1 0.000000400 -0.000000296 -0.000000045 39 1 0.000000744 -0.000000409 0.000000081 40 1 0.000000921 -0.000000308 0.000000381 41 1 0.000000585 -0.000000188 0.000000242 42 1 -0.000000157 -0.000000065 -0.000000237 43 1 -0.000000205 -0.000000114 -0.000000363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001208 RMS 0.000000380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000051 RMS 0.000000015 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 28 DE= 2.14D-11 DEPred=-5.08D-12 R=-4.21D+00 Trust test=-4.21D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00068 0.00366 0.00434 0.00607 0.00927 Eigenvalues --- 0.01227 0.01476 0.01479 0.01627 0.01733 Eigenvalues --- 0.01757 0.01769 0.01948 0.02013 0.02018 Eigenvalues --- 0.02023 0.02083 0.02088 0.02094 0.02127 Eigenvalues --- 0.02131 0.02153 0.02159 0.02166 0.02222 Eigenvalues --- 0.02246 0.02292 0.02341 0.02424 0.02449 Eigenvalues --- 0.02471 0.03675 0.04623 0.04854 0.05499 Eigenvalues --- 0.05543 0.06386 0.06438 0.07260 0.07647 Eigenvalues --- 0.07788 0.08140 0.09484 0.12437 0.12970 Eigenvalues --- 0.15307 0.15611 0.15797 0.15980 0.15992 Eigenvalues --- 0.16003 0.16005 0.16008 0.16021 0.16091 Eigenvalues --- 0.16229 0.17212 0.19279 0.19850 0.22035 Eigenvalues --- 0.22538 0.22888 0.23110 0.23662 0.23817 Eigenvalues --- 0.24018 0.24036 0.24379 0.24871 0.24979 Eigenvalues --- 0.25058 0.25121 0.25295 0.25715 0.25795 Eigenvalues --- 0.26542 0.27634 0.30990 0.32812 0.33502 Eigenvalues --- 0.34411 0.34655 0.35012 0.35122 0.35294 Eigenvalues --- 0.35379 0.35396 0.35498 0.35577 0.35687 Eigenvalues --- 0.35899 0.35947 0.36375 0.37237 0.38764 Eigenvalues --- 0.39215 0.39878 0.40769 0.41290 0.41912 Eigenvalues --- 0.42550 0.43598 0.44469 0.44817 0.45211 Eigenvalues --- 0.45267 0.45910 0.46082 0.46158 0.48063 Eigenvalues --- 0.48296 0.49552 0.50430 0.50635 0.50925 Eigenvalues --- 0.52339 0.52985 0.53776 0.54964 0.55850 Eigenvalues --- 0.58811 0.64694 1.25773 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-4.22664172D-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= 6.78445357D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003628 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 3.38401 -0.00000 0.00000 -0.00000 -0.00000 3.38400 R2 3.21231 -0.00000 0.00000 -0.00000 -0.00000 3.21231 R3 2.55985 -0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.60739 0.00000 0.00000 -0.00000 -0.00000 2.60739 R5 1.83126 -0.00000 0.00000 0.00000 0.00000 1.83126 R6 2.68351 0.00000 0.00000 0.00000 0.00000 2.68351 R7 2.57959 -0.00000 0.00000 -0.00000 -0.00000 2.57959 R8 2.50114 -0.00000 0.00000 0.00000 0.00000 2.50115 R9 2.57718 -0.00000 0.00000 -0.00000 -0.00000 2.57718 R10 2.50187 0.00000 0.00000 0.00000 0.00000 2.50187 R11 2.55639 0.00000 0.00000 -0.00000 -0.00000 2.55639 R12 2.73851 0.00000 0.00000 0.00000 0.00000 2.73851 R13 2.54139 0.00000 0.00000 -0.00000 -0.00000 2.54139 R14 2.54327 -0.00000 0.00000 0.00000 0.00000 2.54327 R15 2.19911 0.00000 0.00000 -0.00000 -0.00000 2.19911 R16 2.04347 -0.00000 0.00000 0.00000 0.00000 2.04347 R17 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 R18 2.94569 -0.00000 0.00000 0.00000 0.00000 2.94569 R19 2.05462 -0.00000 0.00000 0.00000 0.00000 2.05462 R20 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R21 2.97428 -0.00000 0.00000 -0.00000 -0.00000 2.97428 R22 2.80510 0.00000 0.00000 -0.00000 -0.00000 2.80510 R23 2.64846 0.00000 0.00000 0.00000 0.00000 2.64846 R24 2.64305 -0.00000 0.00000 -0.00000 -0.00000 2.64305 R25 2.62731 0.00000 0.00000 0.00000 0.00000 2.62731 R26 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 R27 2.64499 0.00000 0.00000 -0.00000 -0.00000 2.64499 R28 2.61367 0.00000 0.00000 0.00000 0.00000 2.61367 R29 2.05756 0.00000 0.00000 0.00000 0.00000 2.05756 R30 2.58659 -0.00000 0.00000 0.00000 0.00000 2.58659 R31 2.61674 0.00000 0.00000 0.00000 0.00000 2.61674 R32 2.04841 -0.00000 0.00000 0.00000 0.00000 2.04841 R33 2.65315 -0.00000 0.00000 0.00000 0.00000 2.65315 R34 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 R35 2.78930 0.00000 0.00000 0.00000 0.00000 2.78930 R36 2.65563 -0.00000 0.00000 0.00000 0.00000 2.65563 R37 2.65673 -0.00000 0.00000 0.00000 0.00000 2.65673 R38 2.62434 0.00000 0.00000 -0.00000 -0.00000 2.62434 R39 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R40 2.65521 0.00000 0.00000 -0.00000 -0.00000 2.65521 R41 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R42 2.65622 0.00000 0.00000 -0.00000 -0.00000 2.65622 R43 2.70783 0.00000 0.00000 0.00000 0.00000 2.70783 R44 2.62308 0.00000 0.00000 0.00000 0.00000 2.62308 R45 2.04889 -0.00000 0.00000 0.00000 0.00000 2.04889 R46 2.04706 0.00000 0.00000 -0.00000 -0.00000 2.04706 A1 1.55035 -0.00000 0.00000 0.00000 0.00000 1.55035 A2 1.90581 0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78899 -0.00000 0.00000 -0.00000 -0.00000 1.78899 A4 1.78498 -0.00000 0.00000 -0.00000 -0.00000 1.78498 A5 1.91126 0.00000 0.00000 0.00000 0.00000 1.91126 A6 2.11158 -0.00000 0.00000 -0.00000 -0.00000 2.11158 A7 2.26004 0.00000 0.00000 0.00000 0.00000 2.26004 A8 1.96476 0.00000 0.00000 0.00000 0.00000 1.96476 A9 2.01167 0.00000 0.00000 0.00000 0.00000 2.01167 A10 2.15010 -0.00000 0.00000 -0.00000 -0.00000 2.15010 A11 2.12139 -0.00000 0.00000 -0.00000 -0.00000 2.12139 A12 1.92786 0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.21389 0.00000 0.00000 -0.00000 -0.00000 2.21389 A14 2.14143 -0.00000 0.00000 0.00000 0.00000 2.14143 A15 1.96929 0.00000 0.00000 -0.00000 -0.00000 1.96929 A16 1.87577 -0.00000 0.00000 -0.00000 -0.00000 1.87577 A17 1.90532 0.00000 0.00000 0.00000 0.00000 1.90532 A18 1.91694 0.00000 0.00000 -0.00000 -0.00000 1.91694 A19 1.88243 -0.00000 0.00000 0.00000 0.00000 1.88243 A20 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83151 0.00000 0.00000 0.00000 0.00000 1.83151 A22 1.95005 -0.00000 0.00000 -0.00000 -0.00000 1.95005 A23 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A24 1.93445 -0.00000 0.00000 -0.00000 -0.00000 1.93445 A25 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A26 1.86273 -0.00000 0.00000 0.00000 0.00000 1.86273 A27 2.09774 -0.00000 0.00000 -0.00000 -0.00000 2.09774 A28 2.12397 0.00000 0.00000 -0.00000 -0.00000 2.12397 A29 2.06029 0.00000 0.00000 0.00000 0.00000 2.06029 A30 2.07806 0.00000 0.00000 -0.00000 -0.00000 2.07806 A31 2.13356 -0.00000 0.00000 0.00000 0.00000 2.13356 A32 2.07014 0.00000 0.00000 -0.00000 -0.00000 2.07014 A33 2.06431 0.00000 0.00000 -0.00000 -0.00000 2.06431 A34 2.08812 0.00000 0.00000 0.00000 0.00000 2.08812 A35 2.12945 -0.00000 0.00000 0.00000 0.00000 2.12945 A36 2.06119 0.00000 0.00000 -0.00000 -0.00000 2.06119 A37 2.07157 -0.00000 0.00000 0.00000 0.00000 2.07157 A38 2.14890 0.00000 0.00000 -0.00000 -0.00000 2.14890 A39 2.10040 -0.00000 0.00000 0.00000 0.00000 2.10040 A40 2.05443 -0.00000 0.00000 0.00000 0.00000 2.05443 A41 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A42 2.13353 -0.00000 0.00000 -0.00000 -0.00000 2.13353 A43 2.23851 0.00000 0.00000 0.00000 0.00000 2.23851 A44 2.03637 -0.00000 0.00000 0.00000 0.00000 2.03637 A45 2.00830 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2.09291 A64 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A65 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A66 2.09638 0.00000 0.00000 0.00000 0.00000 2.09638 A67 2.09134 -0.00000 0.00000 0.00000 0.00000 2.09134 A68 2.09236 -0.00000 0.00000 -0.00000 -0.00000 2.09236 A69 2.09948 0.00000 0.00000 -0.00000 -0.00000 2.09948 A70 2.10748 0.00000 0.00000 0.00000 0.00000 2.10748 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09695 -0.00000 0.00000 -0.00000 -0.00000 2.09695 A73 3.14108 0.00000 0.00000 0.00000 0.00000 3.14108 A74 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 -0.00602 0.00000 0.00000 0.00000 0.00000 -0.00602 D2 3.08842 0.00000 0.00000 0.00000 0.00000 3.08842 D3 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D4 3.13569 -0.00000 0.00000 0.00001 0.00001 3.13569 D5 -2.91169 0.00000 0.00000 0.00000 0.00000 -2.91169 D6 -0.81427 0.00000 0.00000 0.00000 0.00000 -0.81427 D7 1.27461 -0.00000 0.00000 0.00000 0.00000 1.27462 D8 0.00246 0.00000 0.00000 -0.00000 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-3.08617 -0.00000 0.00000 -0.00000 -0.00000 -3.08617 D28 -0.01023 0.00000 0.00000 0.00000 0.00000 -0.01023 D29 3.14007 0.00000 0.00000 -0.00000 -0.00000 3.14007 D30 1.12698 -0.00000 0.00000 -0.00000 -0.00000 1.12698 D31 -0.98077 0.00000 0.00000 0.00000 0.00000 -0.98077 D32 -3.04412 0.00000 0.00000 0.00000 0.00000 -3.04412 D33 -3.06391 -0.00000 0.00000 -0.00000 -0.00000 -3.06391 D34 1.11153 0.00000 0.00000 -0.00000 -0.00000 1.11153 D35 -0.95182 0.00000 0.00000 -0.00000 -0.00000 -0.95182 D36 -0.97886 -0.00000 0.00000 -0.00000 -0.00000 -0.97886 D37 -3.08660 -0.00000 0.00000 -0.00000 -0.00000 -3.08660 D38 1.13323 0.00000 0.00000 -0.00000 -0.00000 1.13323 D39 -0.04262 0.00000 0.00000 0.00000 0.00000 -0.04262 D40 -3.13073 -0.00000 0.00000 -0.00000 -0.00000 -3.13073 D41 1.99336 -0.00000 0.00000 -0.00000 -0.00000 1.99336 D42 -1.09475 -0.00000 0.00000 -0.00000 -0.00000 -1.09475 D43 -2.18495 0.00000 0.00000 -0.00000 -0.00000 -2.18495 D44 1.01012 0.00000 0.00000 -0.00000 -0.00000 1.01012 D45 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-3.11672 -0.00000 0.00000 0.00000 0.00000 -3.11672 D64 0.08234 0.00000 0.00000 -0.00000 -0.00000 0.08234 D65 0.08084 -0.00000 0.00000 -0.00000 -0.00000 0.08084 D66 -3.00328 0.00000 0.00000 -0.00000 -0.00000 -3.00328 D67 -0.03725 0.00000 0.00000 0.00000 0.00000 -0.03725 D68 3.04414 -0.00000 0.00000 0.00000 0.00000 3.04414 D69 3.06315 0.00000 0.00000 0.00000 0.00000 3.06315 D70 -0.03445 -0.00000 0.00000 -0.00000 -0.00000 -0.03445 D71 0.06706 -0.00000 0.00000 -0.00000 -0.00000 0.06706 D72 -3.12594 -0.00000 0.00000 0.00000 0.00000 -3.12594 D73 -3.07792 -0.00000 0.00000 -0.00000 -0.00000 -3.07792 D74 0.01226 -0.00000 0.00000 0.00000 0.00000 0.01226 D75 0.00547 0.00000 0.00000 -0.00000 -0.00000 0.00547 D76 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12928 0.00000 0.00000 -0.00001 -0.00001 -3.12928 D78 0.00307 -0.00000 0.00000 -0.00000 -0.00000 0.00307 D79 -3.09172 -0.00000 0.00000 -0.00006 -0.00006 -3.09177 D80 0.04995 -0.00000 0.00000 -0.00006 -0.00006 0.04990 D81 0.05960 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-0.00000 -0.00000 0.00100 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D102 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D104 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 D105 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D106 -0.00013 0.00000 0.00000 -0.00000 -0.00000 -0.00013 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-5.286930D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177639 5.328342 7.730252 2 9 0 -0.351830 7.442071 1.383789 3 9 0 2.912121 10.178844 4.807693 4 8 0 2.683883 5.922121 5.015415 5 1 0 1.734439 5.731497 4.979359 6 7 0 5.246118 6.056366 1.648413 7 7 0 4.962574 8.134925 2.518940 8 7 0 4.760852 7.182005 3.473489 9 7 0 1.861773 7.714351 8.756435 10 7 0 -0.063362 9.165124 15.992890 11 6 0 5.249173 7.407050 1.450831 12 6 0 4.931726 5.955005 2.930078 13 6 0 4.389702 7.547486 4.825792 14 6 0 2.874746 7.325534 5.118170 15 6 0 1.984253 8.111846 4.085712 16 6 0 1.175502 7.414710 3.177895 17 6 0 0.427398 8.131785 2.251012 18 6 0 0.409439 9.531253 2.235374 19 6 0 1.239796 10.203225 3.113963 20 6 0 2.018525 9.507362 3.998761 21 6 0 2.520155 7.837872 6.465466 22 6 0 2.179879 7.114026 7.595823 23 6 0 1.752091 5.487048 9.368333 24 6 0 1.629453 6.833422 9.747028 25 6 0 1.268047 7.313256 11.095294 26 6 0 1.076480 6.424841 12.167157 27 6 0 0.734118 6.896438 13.427708 28 6 0 0.577354 8.276729 13.638578 29 6 0 0.768490 9.174225 12.573817 30 6 0 1.110305 8.692443 11.317713 31 6 0 0.223859 8.767290 14.937679 32 1 0 5.474332 7.865390 0.497644 33 1 0 4.817080 5.044247 3.498567 34 1 0 1.152300 6.333168 3.137453 35 1 0 -0.292589 10.037681 1.574916 36 1 0 2.521369 8.914363 6.592579 37 1 0 1.604476 4.608670 9.980244 38 1 0 1.196752 5.356318 12.028889 39 1 0 0.588904 6.204095 14.249164 40 1 0 0.647933 10.239325 12.736828 41 1 0 1.258276 9.379407 10.493316 42 1 0 4.641734 8.596409 4.961328 43 1 0 4.959733 6.938435 5.531211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.151479 0.000000 3 F 5.710357 5.465017 0.000000 4 O 2.824747 4.971369 4.267895 0.000000 5 H 2.815381 4.495187 4.603835 0.969062 0.000000 6 N 6.850864 5.772973 5.694156 4.233175 4.851044 7 N 6.541448 5.478276 3.690576 4.039966 4.717095 8 N 5.313105 5.529375 3.765494 2.877263 3.678423 9 N 2.616460 7.702602 4.771742 4.228852 4.267813 10 N 9.381586 14.713190 11.618510 11.771549 11.675604 11 C 7.292906 5.601514 4.940969 4.635945 5.254650 12 C 5.569503 5.702485 5.044309 3.066351 3.804228 13 C 4.272436 5.860087 3.017883 2.363807 3.220531 14 C 3.361206 4.936595 2.870395 1.420054 1.964821 15 C 4.589985 3.634043 2.377956 2.479662 2.554814 16 C 5.106972 2.356333 3.648633 2.807047 2.528021 17 C 6.398805 1.354613 4.111072 4.197173 3.861815 18 C 7.140355 2.381052 3.646864 5.091911 4.870650 19 C 6.778950 3.626396 2.380333 4.901914 4.870393 20 C 5.604779 4.089265 1.379772 3.785530 3.911449 21 C 2.831032 5.850503 2.895168 2.408226 2.694935 22 C 1.790738 6.716139 4.207488 2.886722 2.992605 23 C 1.699879 8.485372 6.645153 4.472742 4.395812 24 C 2.575492 8.616247 6.101977 4.932591 4.894480 25 C 4.011327 9.846518 7.102711 6.395684 6.334362 26 C 4.701169 10.925010 8.463087 7.347373 7.251074 27 C 6.083065 12.105080 9.477476 8.690083 8.586753 28 C 6.794278 12.318274 9.330258 9.183713 9.099402 29 C 6.343235 11.378585 8.118935 8.448334 8.394118 30 C 5.032519 10.118503 6.916379 7.061855 7.023637 31 C 8.221351 13.630684 10.575247 10.611221 10.519792 32 H 8.343585 5.908351 5.522093 5.654481 6.214988 33 H 4.995449 6.077785 5.630876 2.760800 3.488227 34 H 4.811944 2.562695 4.547076 2.457936 2.023244 35 H 8.134375 2.603311 4.554222 6.134676 5.851691 36 H 3.777830 6.128165 2.222030 3.386350 3.654090 37 H 2.430825 9.260364 7.713110 5.247838 5.127034 38 H 4.409218 10.957491 8.851266 7.191697 7.079953 39 H 6.766627 12.958991 10.504159 9.472622 9.352266 40 H 7.177991 11.735231 8.246295 9.077640 9.037661 41 H 4.989075 9.451412 5.974999 6.632690 6.628551 42 H 4.941555 6.250357 2.349311 3.314803 4.081716 43 H 3.894641 6.757770 3.900826 2.545276 3.487659 6 7 8 9 10 6 N 0.000000 7 N 2.271260 0.000000 8 N 2.198510 1.363786 0.000000 9 N 8.045290 6.978410 6.049593 0.000000 10 N 15.608298 14.417651 13.562493 7.627395 0.000000 11 C 1.365062 1.323933 2.092905 8.058584 15.581571 12 C 1.323549 2.218567 1.352783 6.816623 14.348966 13 C 3.612842 2.448435 1.449156 4.676347 12.130565 14 C 4.390148 3.430763 2.506586 3.796613 11.413856 15 C 4.561270 3.365369 2.991475 4.689207 12.127778 16 C 4.555691 3.910863 3.605033 5.628576 12.993184 17 C 5.281151 4.543085 4.601669 6.674744 13.789410 18 C 5.984382 4.770868 5.097714 6.923485 13.770506 19 C 5.949361 4.300116 4.653479 6.198293 12.986248 20 C 5.277391 3.569437 3.633669 5.086740 12.178280 21 C 5.814519 4.650668 3.795103 2.386895 9.960320 22 C 6.774374 5.878806 4.864122 1.344843 8.930278 23 C 8.492910 8.014527 6.831890 2.312429 7.791589 24 C 8.903463 8.065288 7.020290 1.345839 6.878462 25 C 10.327070 9.374354 8.385036 2.446149 5.402639 26 C 11.321026 10.541072 9.472474 3.729952 4.841965 27 C 12.641821 11.764986 10.741630 4.874564 3.516116 28 C 13.057236 11.953937 11.046679 5.079499 2.596642 29 C 12.212069 10.943995 10.135278 4.230709 3.518824 30 C 10.842011 9.621290 8.782925 2.842800 4.843367 31 C 14.462945 13.307155 12.430812 6.480680 1.163718 32 H 2.156135 2.102423 3.135558 9.015599 16.506302 33 H 2.152099 3.245479 2.138645 6.596095 14.032406 34 H 4.364998 4.259939 3.722243 5.829579 13.219685 35 H 6.821549 5.668192 6.107104 7.849417 14.446172 36 H 6.327493 4.812643 4.212489 2.560737 9.752414 37 H 9.207431 8.909678 7.676108 3.348009 7.726245 38 H 11.164305 10.599113 9.446206 4.087973 5.639875 39 H 13.434671 12.667094 11.596406 5.837049 3.497673 40 H 12.711939 11.289369 10.586442 4.867486 3.501684 41 H 10.255622 8.880384 8.147060 2.480599 5.660208 42 H 4.218116 2.506225 2.056305 4.786340 12.006529 43 H 3.992014 3.241199 2.081610 4.538885 11.816783 11 12 13 14 15 11 C 0.000000 12 C 2.096993 0.000000 13 C 3.485510 2.534466 0.000000 14 C 4.369660 3.301100 1.558794 0.000000 15 C 4.254297 3.830803 2.579226 1.573923 0.000000 16 C 4.424659 4.037495 3.614454 2.580707 1.401502 17 C 4.941159 5.048611 4.761382 3.854886 2.406308 18 C 5.343293 5.807172 5.146659 4.387875 2.813984 19 C 5.163305 5.631300 4.461527 3.869239 2.423299 20 C 4.619561 4.716785 3.185526 2.597414 1.398642 21 C 5.725357 4.675449 2.503609 1.484396 2.454685 22 C 6.875126 5.539419 3.569912 2.581926 3.654421 23 C 8.865824 7.195845 5.642435 4.764900 5.903351 24 C 9.069637 7.625446 5.687480 4.818637 5.814701 25 C 10.434263 9.051968 7.007585 6.189317 7.091187 26 C 11.541913 10.020344 8.132245 7.330296 8.305407 27 C 12.809841 11.344886 9.369104 8.591556 9.503312 28 C 13.081415 11.790798 9.629693 8.875817 9.657318 29 C 12.121066 10.986246 8.705822 7.964964 8.640292 30 C 10.776727 9.615053 7.362772 6.589084 7.307716 31 C 14.456801 13.200584 11.004200 10.272712 11.013345 32 H 1.081359 3.140180 4.473293 5.329029 5.011549 33 H 3.156386 1.079724 2.865377 3.405883 4.216611 34 H 4.558760 3.803955 3.847835 2.806217 2.180605 35 H 6.135694 6.767434 6.220379 5.471964 3.898326 36 H 6.012527 5.289757 2.912139 2.196164 2.686430 37 H 9.688429 7.911261 6.554578 5.712679 6.867458 38 H 11.511861 9.853771 8.178065 7.379127 8.444356 39 H 13.673425 12.126164 10.249425 9.479333 10.434667 40 H 12.512670 11.527298 9.155944 8.455343 9.008536 41 H 10.078888 9.078729 6.729234 5.976919 6.571996 42 H 3.755948 3.344710 1.087258 2.182194 2.839667 43 H 4.117387 2.780973 1.092472 2.160468 3.509964 16 17 18 19 20 16 C 0.000000 17 C 1.390312 0.000000 18 C 2.440278 1.399671 0.000000 19 C 2.789989 2.386533 1.383097 0.000000 20 C 2.400771 2.734689 2.387313 1.368763 0.000000 21 C 3.577049 4.714619 5.021587 4.297300 3.020507 22 C 4.540625 5.716120 6.140998 5.523945 4.323534 23 C 6.509214 7.707510 8.308876 7.849963 6.713138 24 C 6.610407 7.702009 8.074136 7.450165 6.351685 25 C 7.918590 8.921771 9.173597 8.488484 7.465795 26 C 9.044141 10.082901 10.427610 9.811380 8.781348 27 C 10.272395 11.248941 11.502869 10.842688 9.867708 28 C 10.513170 11.389475 11.473233 10.719968 9.824332 29 C 9.567910 10.380911 10.350835 9.527319 8.672090 30 C 8.239751 9.109652 9.147879 8.342706 7.419974 31 C 11.875505 12.704204 12.726610 11.953840 11.109835 32 H 5.085941 5.349468 5.607847 5.499263 5.186183 33 H 4.356950 5.509863 6.415309 6.289669 5.291644 34 H 1.082547 2.132202 3.404899 3.871118 3.401133 35 H 3.406583 2.146608 1.088814 2.178135 3.390798 36 H 3.964894 4.883272 4.881192 3.924839 2.707838 37 H 7.370878 8.575481 9.254348 8.864415 7.742529 38 H 9.087218 10.193233 10.675339 10.147426 9.076862 39 H 11.152699 12.153095 12.467291 11.849447 10.863984 40 H 9.981482 10.697789 10.527999 9.641116 8.875139 41 H 7.575109 8.377499 8.302842 7.425218 6.540152 42 H 4.073305 5.032128 5.120262 4.191396 2.938978 43 H 4.481667 5.720652 6.187926 5.508165 4.195056 21 22 23 24 25 21 C 0.000000 22 C 1.384719 0.000000 23 C 3.813520 2.443738 0.000000 24 C 3.545550 2.238167 1.403985 0.000000 25 C 4.824760 3.621799 2.559634 1.476033 0.000000 26 C 6.048979 4.752848 3.028088 2.515898 1.405301 27 C 7.249072 6.012358 4.416013 3.788535 2.428780 28 C 7.444502 6.358840 5.234245 4.281846 2.805999 29 C 6.493545 5.569278 4.983760 3.769794 2.428743 30 C 5.124673 4.181848 3.806117 2.488478 1.405883 31 C 8.826958 7.775741 6.641768 5.714752 4.238923 32 H 6.659040 7.861432 9.909628 10.069715 11.415247 33 H 4.677893 5.293988 6.636594 7.239156 8.686443 34 H 3.900107 4.641414 6.316609 6.645632 8.018803 35 H 6.055424 7.135277 9.253450 8.985819 10.024752 36 H 1.083971 2.089097 4.476951 3.882832 4.940527 37 H 4.860029 3.506190 1.080635 2.237082 2.944708 38 H 6.233874 4.869102 2.721038 2.752445 2.169398 39 H 8.184432 6.901169 5.068498 4.663478 3.411506 40 H 6.971526 6.208404 5.928748 4.637074 3.411899 41 H 4.493578 3.791671 4.081654 2.678946 2.152080 42 H 2.709041 3.898557 6.118812 5.923250 7.117147 43 H 2.762854 3.467138 5.207591 5.373538 6.687904 26 27 28 29 30 26 C 0.000000 27 C 1.388742 0.000000 28 C 2.417374 1.405078 0.000000 29 C 2.796309 2.432822 1.405613 0.000000 30 C 2.421718 2.796288 2.417285 1.388073 0.000000 31 C 3.726905 2.457735 1.432924 2.459687 3.727672 32 H 12.553638 13.805616 14.029745 13.026586 11.696266 33 H 9.541623 10.894449 11.456178 10.761410 9.390876 34 H 9.030488 10.314141 10.694934 9.862245 8.513789 35 H 11.274863 12.304885 12.222507 11.083648 9.934781 36 H 6.273863 7.347468 7.337021 6.238215 4.936319 37 H 2.891339 4.228050 5.281386 5.316933 4.325532 38 H 1.084123 2.131359 3.391689 3.880304 3.412179 39 H 2.149701 1.084074 2.160731 3.414778 3.880353 40 H 3.880524 3.414621 2.160999 1.084225 2.149539 41 H 3.400626 3.879501 3.401797 2.147201 1.083257 42 H 8.327708 9.478341 9.587286 8.560717 7.272128 43 H 7.705791 8.956129 9.312662 8.494915 7.167863 31 32 33 34 35 31 C 0.000000 32 H 15.391410 0.000000 33 H 12.876800 4.170896 0.000000 34 H 12.084382 5.291149 3.901581 0.000000 35 H 13.432946 6.255936 7.398887 4.272311 0.000000 36 H 8.656840 6.853361 5.460860 4.524911 5.861496 37 H 6.616372 10.747173 7.247254 7.071220 10.184427 38 H 4.587189 12.552400 9.272030 8.945046 11.550707 39 H 2.679044 14.687805 11.610256 11.126734 13.270643 40 H 2.681505 13.368893 11.389296 10.375956 11.203281 41 H 4.604027 10.953576 8.965779 7.962382 9.076143 42 H 10.912121 4.599139 3.845552 4.541468 6.155696 43 H 10.689006 5.144011 2.782074 4.537949 7.269421 36 37 38 39 40 36 H 0.000000 37 H 5.554815 0.000000 38 H 6.630819 2.218594 0.000000 39 H 8.348849 4.669095 2.453126 0.000000 40 H 6.558741 6.341766 4.964487 4.309724 0.000000 41 H 4.126430 4.810720 4.306624 4.963573 2.478976 42 H 2.694071 7.093414 8.503911 10.412132 8.894269 43 H 3.313067 6.039823 7.673522 9.779883 9.022661 41 42 43 41 H 0.000000 42 H 6.531750 0.000000 43 H 6.654443 1.781788 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): 0.3098985 0.0577926 0.0546318 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 2787.4046516280 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-56841.chk" B after Tr= 0.000051 -0.000029 0.000016 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 3.33D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2861 1264. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1970 1853. Error on total polarization charges = 0.00847 SCF Done: E(RB3LYP) = -1754.74508033 A.U. after 5 cycles NFock= 5 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 -0.000000081 -0.000000086 -0.000000172 2 9 -0.000000640 0.000000663 0.000000323 3 9 0.000000044 0.000000134 0.000000153 4 8 -0.000000439 0.000000114 -0.000000149 5 1 -0.000000309 0.000000198 -0.000000087 6 7 -0.000000698 0.000000145 -0.000000399 7 7 -0.000000482 0.000000066 -0.000000315 8 7 -0.000000453 0.000000025 -0.000000229 9 7 0.000000238 -0.000000150 0.000000048 10 7 0.000001202 -0.000000478 0.000000409 11 6 -0.000000663 0.000000162 -0.000000451 12 6 -0.000000667 0.000000018 -0.000000556 13 6 -0.000000227 -0.000000072 -0.000000275 14 6 -0.000000094 -0.000000034 -0.000000067 15 6 -0.000000334 0.000000341 0.000000052 16 6 -0.000000497 0.000000384 0.000000067 17 6 -0.000000542 0.000000351 0.000000169 18 6 -0.000000364 0.000000539 0.000000359 19 6 -0.000000115 0.000000382 0.000000394 20 6 -0.000000347 0.000000190 0.000000045 21 6 -0.000000067 0.000000001 0.000000000 22 6 0.000000020 0.000000010 -0.000000093 23 6 0.000000087 -0.000000117 -0.000000052 24 6 0.000000245 -0.000000187 -0.000000049 25 6 0.000000476 -0.000000261 0.000000135 26 6 0.000000529 -0.000000305 0.000000015 27 6 0.000000728 -0.000000392 0.000000142 28 6 0.000000850 -0.000000351 0.000000257 29 6 0.000000789 -0.000000281 0.000000243 30 6 0.000000612 -0.000000230 0.000000223 31 6 0.000001056 -0.000000451 0.000000282 32 1 -0.000000733 0.000000200 -0.000000365 33 1 -0.000000630 0.000000057 -0.000000499 34 1 -0.000000547 0.000000386 0.000000045 35 1 -0.000000443 0.000000605 0.000000465 36 1 0.000000106 -0.000000018 0.000000029 37 1 0.000000112 -0.000000172 -0.000000160 38 1 0.000000425 -0.000000280 -0.000000044 39 1 0.000000754 -0.000000402 0.000000079 40 1 0.000000910 -0.000000320 0.000000376 41 1 0.000000565 -0.000000197 0.000000241 42 1 -0.000000155 -0.000000080 -0.000000219 43 1 -0.000000224 -0.000000107 -0.000000371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001202 RMS 0.000000381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000027 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 29 DE= -4.23D-11 DEPred=-5.29D-12 R= 8.00D+00 Trust test= 8.00D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00070 0.00359 0.00437 0.00606 0.00919 Eigenvalues --- 0.01222 0.01475 0.01477 0.01628 0.01733 Eigenvalues --- 0.01757 0.01773 0.01949 0.02013 0.02018 Eigenvalues --- 0.02018 0.02083 0.02088 0.02094 0.02127 Eigenvalues --- 0.02131 0.02154 0.02159 0.02166 0.02229 Eigenvalues --- 0.02255 0.02294 0.02345 0.02424 0.02449 Eigenvalues --- 0.02470 0.03686 0.04622 0.04860 0.05502 Eigenvalues --- 0.05556 0.06372 0.06409 0.07263 0.07650 Eigenvalues --- 0.07783 0.08140 0.09480 0.12407 0.12961 Eigenvalues --- 0.15329 0.15566 0.15795 0.15980 0.15992 Eigenvalues --- 0.16003 0.16005 0.16007 0.16022 0.16093 Eigenvalues --- 0.16228 0.17248 0.19253 0.19785 0.22034 Eigenvalues --- 0.22531 0.22884 0.23104 0.23661 0.23814 Eigenvalues --- 0.24024 0.24033 0.24377 0.24876 0.24965 Eigenvalues --- 0.25057 0.25117 0.25304 0.25744 0.25807 Eigenvalues --- 0.26555 0.27645 0.30981 0.32824 0.33503 Eigenvalues --- 0.34411 0.34658 0.35012 0.35120 0.35294 Eigenvalues --- 0.35379 0.35396 0.35497 0.35578 0.35685 Eigenvalues --- 0.35898 0.35948 0.36364 0.37175 0.38763 Eigenvalues --- 0.39214 0.39883 0.40741 0.41298 0.41913 Eigenvalues --- 0.42544 0.43594 0.44397 0.44825 0.45141 Eigenvalues --- 0.45314 0.45906 0.46085 0.46165 0.48067 Eigenvalues --- 0.48312 0.49580 0.50446 0.50634 0.50919 Eigenvalues --- 0.52328 0.52986 0.53776 0.54970 0.55705 Eigenvalues --- 0.58775 0.64707 1.25755 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.11900996D-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= 7.00040274D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005400 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 3.38400 0.00000 0.00000 0.00000 0.00000 3.38401 R2 3.21231 0.00000 0.00000 0.00000 0.00000 3.21231 R3 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R4 2.60739 0.00000 0.00000 0.00000 0.00000 2.60739 R5 1.83126 -0.00000 0.00000 -0.00000 -0.00000 1.83126 R6 2.68351 -0.00000 0.00000 -0.00000 -0.00000 2.68351 R7 2.57959 0.00000 0.00000 0.00000 0.00000 2.57959 R8 2.50115 -0.00000 0.00000 -0.00000 -0.00000 2.50114 R9 2.57718 0.00000 0.00000 0.00000 0.00000 2.57718 R10 2.50187 0.00000 0.00000 0.00000 0.00000 2.50187 R11 2.55639 0.00000 0.00000 0.00000 0.00000 2.55639 R12 2.73851 -0.00000 0.00000 -0.00000 -0.00000 2.73851 R13 2.54139 0.00000 0.00000 0.00000 0.00000 2.54139 R14 2.54327 0.00000 0.00000 -0.00000 -0.00000 2.54327 R15 2.19911 0.00000 0.00000 0.00000 0.00000 2.19911 R16 2.04347 -0.00000 0.00000 -0.00000 -0.00000 2.04347 R17 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 R18 2.94569 -0.00000 0.00000 0.00000 0.00000 2.94569 R19 2.05462 -0.00000 0.00000 -0.00000 -0.00000 2.05462 R20 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R21 2.97428 0.00000 0.00000 0.00000 0.00000 2.97428 R22 2.80510 -0.00000 0.00000 0.00000 0.00000 2.80510 R23 2.64846 0.00000 0.00000 0.00000 0.00000 2.64846 R24 2.64305 -0.00000 0.00000 -0.00000 -0.00000 2.64305 R25 2.62731 -0.00000 0.00000 -0.00000 -0.00000 2.62731 R26 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 R27 2.64499 0.00000 0.00000 0.00000 0.00000 2.64499 R28 2.61367 0.00000 0.00000 0.00000 0.00000 2.61367 R29 2.05756 0.00000 0.00000 0.00000 0.00000 2.05756 R30 2.58659 -0.00000 0.00000 -0.00000 -0.00000 2.58659 R31 2.61674 -0.00000 0.00000 -0.00000 -0.00000 2.61674 R32 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 R33 2.65315 -0.00000 0.00000 -0.00000 -0.00000 2.65315 R34 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R35 2.78930 0.00000 0.00000 -0.00000 -0.00000 2.78930 R36 2.65563 -0.00000 0.00000 -0.00000 -0.00000 2.65563 R37 2.65673 0.00000 0.00000 -0.00000 -0.00000 2.65673 R38 2.62434 0.00000 0.00000 0.00000 0.00000 2.62434 R39 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 R40 2.65521 0.00000 0.00000 0.00000 0.00000 2.65521 R41 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R42 2.65622 0.00000 0.00000 0.00000 0.00000 2.65622 R43 2.70783 -0.00000 0.00000 0.00000 0.00000 2.70783 R44 2.62308 -0.00000 0.00000 -0.00000 -0.00000 2.62308 R45 2.04889 -0.00000 0.00000 -0.00000 -0.00000 2.04889 R46 2.04706 -0.00000 0.00000 0.00000 0.00000 2.04706 A1 1.55035 0.00000 0.00000 -0.00000 -0.00000 1.55035 A2 1.90581 -0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78899 0.00000 0.00000 0.00000 0.00000 1.78899 A4 1.78498 0.00000 0.00000 0.00000 0.00000 1.78498 A5 1.91126 -0.00000 0.00000 -0.00000 -0.00000 1.91126 A6 2.11158 -0.00000 0.00000 0.00000 0.00000 2.11158 A7 2.26004 0.00000 0.00000 0.00000 0.00000 2.26004 A8 1.96476 0.00000 0.00000 -0.00000 -0.00000 1.96476 A9 2.01167 -0.00000 0.00000 -0.00000 -0.00000 2.01167 A10 2.15010 0.00000 0.00000 0.00000 0.00000 2.15010 A11 2.12139 0.00000 0.00000 0.00000 0.00000 2.12139 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.21389 0.00000 0.00000 0.00000 0.00000 2.21389 A14 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A15 1.96929 -0.00000 0.00000 0.00000 0.00000 1.96929 A16 1.87577 -0.00000 0.00000 0.00000 0.00000 1.87577 A17 1.90532 0.00000 0.00000 0.00000 0.00000 1.90532 A18 1.91694 -0.00000 0.00000 -0.00000 -0.00000 1.91694 A19 1.88243 -0.00000 0.00000 -0.00000 -0.00000 1.88243 A20 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83151 -0.00000 0.00000 -0.00000 -0.00000 1.83151 A22 1.95005 0.00000 0.00000 0.00000 0.00000 1.95005 A23 1.95484 -0.00000 0.00000 -0.00000 -0.00000 1.95484 A24 1.93445 -0.00000 0.00000 0.00000 0.00000 1.93445 A25 1.93185 0.00000 0.00000 -0.00000 -0.00000 1.93185 A26 1.86273 -0.00000 0.00000 0.00000 0.00000 1.86273 A27 2.09774 0.00000 0.00000 0.00000 0.00000 2.09774 A28 2.12397 -0.00000 0.00000 -0.00000 -0.00000 2.12397 A29 2.06029 0.00000 0.00000 -0.00000 -0.00000 2.06029 A30 2.07806 0.00000 0.00000 0.00000 0.00000 2.07806 A31 2.13356 -0.00000 0.00000 -0.00000 -0.00000 2.13356 A32 2.07014 0.00000 0.00000 0.00000 0.00000 2.07014 A33 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 A34 2.08812 0.00000 0.00000 -0.00000 -0.00000 2.08812 A35 2.12945 -0.00000 0.00000 -0.00000 -0.00000 2.12945 A36 2.06119 0.00000 0.00000 0.00000 0.00000 2.06119 A37 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A38 2.14890 0.00000 0.00000 0.00000 0.00000 2.14890 A39 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A40 2.05443 -0.00000 0.00000 -0.00000 -0.00000 2.05443 A41 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A42 2.13353 0.00000 0.00000 0.00000 0.00000 2.13353 A43 2.23851 -0.00000 0.00000 -0.00000 -0.00000 2.23851 A44 2.03637 -0.00000 0.00000 -0.00000 -0.00000 2.03637 A45 2.00830 0.00000 0.00000 0.00000 0.00000 2.00830 A46 1.96065 -0.00000 0.00000 -0.00000 -0.00000 1.96065 A47 2.19303 -0.00000 0.00000 -0.00000 -0.00000 2.19303 A48 2.12853 0.00000 0.00000 0.00000 0.00000 2.12853 A49 1.95123 -0.00000 0.00000 -0.00000 -0.00000 1.95123 A50 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A51 2.23295 0.00000 0.00000 -0.00000 -0.00000 2.23295 A52 1.99774 0.00000 0.00000 0.00000 0.00000 1.99774 A53 2.09648 0.00000 0.00000 0.00000 0.00000 2.09649 A54 2.18893 -0.00000 0.00000 -0.00000 -0.00000 2.18892 A55 2.12300 -0.00000 0.00000 -0.00000 -0.00000 2.12300 A56 2.08391 -0.00000 0.00000 0.00000 0.00000 2.08391 A57 2.07627 0.00000 0.00000 0.00000 0.00000 2.07627 A58 2.10743 0.00000 0.00000 -0.00000 -0.00000 2.10743 A59 2.10678 0.00000 0.00000 -0.00000 -0.00000 2.10678 A60 2.06896 -0.00000 0.00000 0.00000 0.00000 2.06896 A61 2.09131 -0.00000 0.00000 -0.00000 -0.00000 2.09131 A62 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A63 2.09291 -0.00000 0.00000 -0.00000 -0.00000 2.09291 A64 2.09254 -0.00000 0.00000 0.00000 0.00000 2.09254 A65 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A66 2.09638 0.00000 0.00000 -0.00000 -0.00000 2.09638 A67 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A68 2.09236 -0.00000 0.00000 0.00000 0.00000 2.09236 A69 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A70 2.10748 0.00000 0.00000 -0.00000 -0.00000 2.10748 A71 2.07876 -0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09695 0.00000 0.00000 0.00000 0.00000 2.09695 A73 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 A74 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 -0.00602 -0.00000 0.00000 -0.00000 -0.00000 -0.00602 D2 3.08842 -0.00000 0.00000 -0.00000 -0.00000 3.08842 D3 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D4 3.13569 0.00000 0.00000 -0.00001 -0.00001 3.13569 D5 -2.91169 0.00000 0.00000 -0.00000 -0.00000 -2.91169 D6 -0.81427 0.00000 0.00000 -0.00000 -0.00000 -0.81427 D7 1.27462 -0.00000 0.00000 -0.00000 -0.00000 1.27462 D8 0.00246 0.00000 0.00000 0.00000 0.00000 0.00246 D9 3.13691 0.00000 0.00000 0.00000 0.00000 3.13691 D10 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D11 3.13638 -0.00000 0.00000 -0.00000 -0.00000 3.13638 D12 -0.00305 -0.00000 0.00000 -0.00000 -0.00000 -0.00305 D13 -3.12037 -0.00000 0.00000 -0.00000 -0.00000 -3.12037 D14 0.00035 -0.00000 0.00000 0.00000 0.00000 0.00035 D15 -3.13423 0.00000 0.00000 0.00000 0.00000 -3.13423 D16 0.00488 0.00000 0.00000 0.00000 0.00000 0.00488 D17 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13584 D18 3.11951 0.00000 0.00000 0.00000 0.00000 3.11951 D19 -0.02122 0.00000 0.00000 0.00000 0.00000 -0.02122 D20 1.79382 0.00000 0.00000 -0.00000 -0.00000 1.79382 D21 -0.32202 0.00000 0.00000 -0.00000 -0.00000 -0.32202 D22 -2.39665 0.00000 0.00000 -0.00000 -0.00000 -2.39665 D23 -1.31812 0.00000 0.00000 -0.00000 -0.00000 -1.31812 D24 2.84922 0.00000 0.00000 -0.00000 -0.00000 2.84922 D25 0.77459 0.00000 0.00000 -0.00000 -0.00000 0.77459 D26 0.01027 0.00000 0.00000 0.00000 0.00000 0.01027 D27 -3.08617 0.00000 0.00000 0.00001 0.00001 -3.08616 D28 -0.01023 -0.00000 0.00000 -0.00000 -0.00000 -0.01023 D29 3.14007 -0.00000 0.00000 0.00000 0.00000 3.14007 D30 1.12698 0.00000 0.00000 -0.00000 -0.00000 1.12698 D31 -0.98077 -0.00000 0.00000 -0.00000 -0.00000 -0.98077 D32 -3.04412 0.00000 0.00000 -0.00000 -0.00000 -3.04412 D33 -3.06391 0.00000 0.00000 -0.00000 -0.00000 -3.06391 D34 1.11153 -0.00000 0.00000 -0.00000 -0.00000 1.11153 D35 -0.95182 0.00000 0.00000 -0.00000 -0.00000 -0.95182 D36 -0.97886 0.00000 0.00000 -0.00000 -0.00000 -0.97886 D37 -3.08660 -0.00000 0.00000 -0.00000 -0.00000 -3.08661 D38 1.13323 0.00000 0.00000 -0.00000 -0.00000 1.13323 D39 -0.04262 -0.00000 0.00000 -0.00000 -0.00000 -0.04262 D40 -3.13073 0.00000 0.00000 0.00000 0.00000 -3.13073 D41 1.99336 -0.00000 0.00000 0.00000 0.00000 1.99336 D42 -1.09475 0.00000 0.00000 0.00000 0.00000 -1.09475 D43 -2.18495 0.00000 0.00000 -0.00000 -0.00000 -2.18495 D44 1.01012 0.00000 0.00000 0.00000 0.00000 1.01012 D45 0.12269 0.00000 0.00000 0.00000 0.00000 0.12269 D46 -3.01547 0.00000 0.00000 0.00000 0.00000 -3.01547 D47 -1.91463 0.00000 0.00000 0.00000 0.00000 -1.91462 D48 1.23040 0.00000 0.00000 0.00000 0.00000 1.23041 D49 2.26202 0.00000 0.00000 0.00000 0.00000 2.26202 D50 -0.87614 0.00000 0.00000 0.00000 0.00000 -0.87614 D51 -3.10996 0.00000 0.00000 0.00000 0.00000 -3.10996 D52 -0.02654 0.00000 0.00000 0.00000 0.00000 -0.02654 D53 -0.01992 0.00000 0.00000 0.00000 0.00000 -0.01992 D54 3.06349 0.00000 0.00000 0.00000 0.00000 3.06349 D55 0.05405 0.00000 0.00000 -0.00000 -0.00000 0.05405 D56 -3.13058 -0.00000 0.00000 -0.00000 -0.00000 -3.13058 D57 -3.03517 0.00000 0.00000 0.00000 0.00000 -3.03517 D58 0.06339 -0.00000 0.00000 -0.00000 -0.00000 0.06339 D59 -3.13818 0.00000 0.00000 0.00000 0.00000 -3.13818 D60 -0.05182 -0.00000 0.00000 0.00000 0.00000 -0.05182 D61 0.05946 0.00000 0.00000 0.00000 0.00000 0.05946 D62 -3.13736 0.00000 0.00000 0.00000 0.00000 -3.13736 D63 -3.11672 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0.00009 0.00009 0.05963 D82 -3.08197 0.00000 0.00000 0.00009 0.00009 -3.08189 D83 -3.13937 -0.00000 0.00000 0.00000 0.00000 -3.13937 D84 0.00661 0.00000 0.00000 0.00001 0.00001 0.00662 D85 0.00214 -0.00000 0.00000 0.00000 0.00000 0.00215 D86 -3.13506 0.00000 0.00000 0.00001 0.00001 -3.13505 D87 3.13957 -0.00000 0.00000 -0.00000 -0.00000 3.13957 D88 -0.00101 0.00000 0.00000 -0.00000 -0.00000 -0.00101 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14066 0.00000 0.00000 -0.00000 -0.00000 3.14066 D91 -0.00078 0.00000 0.00000 -0.00000 -0.00000 -0.00078 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13652 -0.00000 0.00000 -0.00001 -0.00001 3.13651 D94 -0.00355 -0.00000 0.00000 -0.00001 -0.00001 -0.00356 D95 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D96 3.14135 -0.00000 0.00000 -0.00000 -0.00000 3.14135 D97 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D102 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D103 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D104 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D105 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D106 -0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00013 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000332 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-1.181747D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177612 5.328343 7.730246 2 9 0 -0.351823 7.442114 1.383777 3 9 0 2.912147 10.178842 4.807697 4 8 0 2.683860 5.922122 5.015411 5 1 0 1.734414 5.731508 4.979353 6 7 0 5.246111 6.056342 1.648419 7 7 0 4.962584 8.134903 2.518947 8 7 0 4.760848 7.181985 3.473494 9 7 0 1.861767 7.714353 8.756434 10 7 0 -0.063354 9.165116 15.992896 11 6 0 5.249180 7.407027 1.450838 12 6 0 4.931713 5.954983 2.930083 13 6 0 4.389698 7.547467 4.825797 14 6 0 2.874738 7.325532 5.118168 15 6 0 1.984257 8.111856 4.085709 16 6 0 1.175502 7.414731 3.177888 17 6 0 0.427409 8.131817 2.251003 18 6 0 0.409467 9.531285 2.235367 19 6 0 1.239829 10.203246 3.113961 20 6 0 2.018546 9.507372 3.998761 21 6 0 2.520149 7.837872 6.465464 22 6 0 2.179866 7.114027 7.595820 23 6 0 1.752069 5.487049 9.368329 24 6 0 1.629444 6.833424 9.747027 25 6 0 1.268044 7.313257 11.095294 26 6 0 1.076575 6.424847 12.167179 27 6 0 0.734216 6.896442 13.427731 28 6 0 0.577357 8.276725 13.638581 29 6 0 0.768398 9.174216 12.573798 30 6 0 1.110211 8.692436 11.317693 31 6 0 0.223865 8.767284 14.937683 32 1 0 5.474347 7.865365 0.497653 33 1 0 4.817055 5.044226 3.498571 34 1 0 1.152287 6.333189 3.137444 35 1 0 -0.292551 10.037722 1.574907 36 1 0 2.521373 8.914363 6.592579 37 1 0 1.604441 4.608673 9.980239 38 1 0 1.196928 5.356331 12.028927 39 1 0 0.589079 6.204104 14.249205 40 1 0 0.647768 10.239310 12.736794 41 1 0 1.258109 9.379396 10.493280 42 1 0 4.641741 8.596388 4.961335 43 1 0 4.959720 6.938409 5.531216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.151486 0.000000 3 F 5.710357 5.465017 0.000000 4 O 2.824746 4.971370 4.267895 0.000000 5 H 2.815383 4.495189 4.603835 0.969062 0.000000 6 N 6.850861 5.772977 5.694157 4.233176 4.851046 7 N 6.541444 5.478274 3.690576 4.039965 4.717095 8 N 5.313101 5.529376 3.765494 2.877263 3.678423 9 N 2.616460 7.702608 4.771743 4.228852 4.267814 10 N 9.381585 14.713202 11.618517 11.771549 11.675605 11 C 7.292903 5.601515 4.940970 4.635946 5.254651 12 C 5.569499 5.702488 5.044310 3.066352 3.804230 13 C 4.272431 5.860087 3.017883 2.363807 3.220531 14 C 3.361205 4.936595 2.870395 1.420054 1.964821 15 C 4.589987 3.634043 2.377956 2.479663 2.554815 16 C 5.106977 2.356333 3.648633 2.807048 2.528023 17 C 6.398811 1.354613 4.111072 4.197174 3.861817 18 C 7.140361 2.381052 3.646864 5.091912 4.870652 19 C 6.778954 3.626396 2.380333 4.901914 4.870394 20 C 5.604781 4.089265 1.379772 3.785530 3.911450 21 C 2.831032 5.850504 2.895168 2.408226 2.694935 22 C 1.790739 6.716143 4.207488 2.886721 2.992605 23 C 1.699879 8.485383 6.645154 4.472742 4.395815 24 C 2.575492 8.616256 6.101978 4.932591 4.894482 25 C 4.011327 9.846529 7.102713 6.395683 6.334364 26 C 4.701167 10.925059 8.463084 7.347372 7.251091 27 C 6.083063 12.105126 9.477475 8.690083 8.586767 28 C 6.794276 12.318286 9.330263 9.183712 9.099403 29 C 6.343234 11.378562 8.118945 8.448333 8.394107 30 C 5.032519 10.118476 6.916389 7.061854 7.023623 31 C 8.221349 13.630696 10.575254 10.611221 10.519793 32 H 8.343582 5.908352 5.522094 5.654481 6.214989 33 H 4.995444 6.077790 5.630877 2.760802 3.488230 34 H 4.811948 2.562696 4.547076 2.457937 2.023245 35 H 8.134381 2.603311 4.554222 6.134677 5.851693 36 H 3.777830 6.128164 2.222030 3.386350 3.654089 37 H 2.430826 9.260374 7.713110 5.247838 5.127037 38 H 4.409215 10.957570 8.851257 7.191696 7.079982 39 H 6.766625 12.959059 10.504155 9.472623 9.352289 40 H 7.177990 11.735182 8.246311 9.077639 9.037642 41 H 4.989075 9.451349 5.975016 6.632688 6.628525 42 H 4.941550 6.250356 2.349311 3.314803 4.081716 43 H 3.894634 6.757771 3.900826 2.545276 3.487658 6 7 8 9 10 6 N 0.000000 7 N 2.271260 0.000000 8 N 2.198510 1.363786 0.000000 9 N 8.045288 6.978408 6.049591 0.000000 10 N 15.608296 14.417652 13.562491 7.627397 0.000000 11 C 1.365062 1.323933 2.092905 8.058583 15.581571 12 C 1.323549 2.218567 1.352783 6.816621 14.348962 13 C 3.612842 2.448435 1.449156 4.676345 12.130563 14 C 4.390149 3.430763 2.506586 3.796613 11.413858 15 C 4.561273 3.365368 2.991476 4.689209 12.127785 16 C 4.555695 3.910862 3.605033 5.628580 12.993192 17 C 5.281154 4.543084 4.601669 6.674750 13.789422 18 C 5.984385 4.770867 5.097714 6.923491 13.770520 19 C 5.949363 4.300115 4.653479 6.198298 12.986261 20 C 5.277394 3.569436 3.633669 5.086743 12.178289 21 C 5.814519 4.650668 3.795103 2.386895 9.960322 22 C 6.774373 5.878805 4.864120 1.344843 8.930279 23 C 8.492905 8.014522 6.831884 2.312430 7.791586 24 C 8.903459 8.065284 7.020285 1.345839 6.878462 25 C 10.327066 9.374351 8.385031 2.446150 5.402639 26 C 11.321004 10.541050 9.472449 3.729951 4.841965 27 C 12.641802 11.764967 10.741608 4.874563 3.516116 28 C 13.057233 11.953936 11.046676 5.079500 2.596642 29 C 12.212082 10.944012 10.135294 4.230712 3.518824 30 C 10.842026 9.621308 8.782943 2.842803 4.843366 31 C 14.462942 13.307155 12.430809 6.480681 1.163718 32 H 2.156135 2.102423 3.135558 9.015599 16.506303 33 H 2.152099 3.245478 2.138645 6.596093 14.032401 34 H 4.365002 4.259938 3.722244 5.829582 13.219691 35 H 6.821552 5.668190 6.107104 7.849424 14.446189 36 H 6.327494 4.812644 4.212490 2.560737 9.752418 37 H 9.207427 8.909674 7.676104 3.348009 7.726238 38 H 11.164266 10.599073 9.446162 4.087968 5.639876 39 H 13.434641 12.667063 11.596373 5.837047 3.497673 40 H 12.711964 11.289400 10.586472 4.867490 3.501684 41 H 10.255652 8.880421 8.147097 2.480605 5.660209 42 H 4.218116 2.506225 2.056305 4.786337 12.006528 43 H 3.992014 3.241200 2.081610 4.538880 11.816777 11 12 13 14 15 11 C 0.000000 12 C 2.096994 0.000000 13 C 3.485510 2.534466 0.000000 14 C 4.369660 3.301101 1.558794 0.000000 15 C 4.254299 3.830805 2.579226 1.573923 0.000000 16 C 4.424660 4.037498 3.614454 2.580707 1.401503 17 C 4.941160 5.048614 4.761382 3.854886 2.406308 18 C 5.343294 5.807174 5.146658 4.387875 2.813984 19 C 5.163305 5.631301 4.461526 3.869240 2.423299 20 C 4.619563 4.716787 3.185526 2.597415 1.398642 21 C 5.725357 4.675450 2.503609 1.484396 2.454685 22 C 6.875125 5.539417 3.569910 2.581925 3.654422 23 C 8.865820 7.195840 5.642429 4.764900 5.903355 24 C 9.069634 7.625441 5.687474 4.818636 5.814705 25 C 10.434259 9.051963 7.007579 6.189317 7.091191 26 C 11.541892 10.020319 8.132217 7.330292 8.305422 27 C 12.809823 11.344864 9.369080 8.591553 9.503326 28 C 13.081414 11.790794 9.629689 8.875818 9.657324 29 C 12.121082 10.986259 8.705840 7.964968 8.640288 30 C 10.776743 9.615068 7.362792 6.589089 7.307710 31 C 14.456801 13.200581 11.004197 10.272714 11.013351 32 H 1.081359 3.140180 4.473294 5.329029 5.011551 33 H 3.156386 1.079724 2.865377 3.405885 4.216614 34 H 4.558761 3.803958 3.847836 2.806217 2.180605 35 H 6.135694 6.767436 6.220378 5.471965 3.898326 36 H 6.012528 5.289758 2.912140 2.196164 2.686429 37 H 9.688425 7.911257 6.554574 5.712679 6.867462 38 H 11.511823 9.853728 8.178016 7.379118 8.444378 39 H 13.673397 12.126131 10.249388 9.479329 10.434687 40 H 12.512699 11.527325 9.155978 8.455350 9.008525 41 H 10.078921 9.078761 6.729277 5.976928 6.571979 42 H 3.755949 3.344710 1.087258 2.182194 2.839667 43 H 4.117387 2.780972 1.092472 2.160468 3.509964 16 17 18 19 20 16 C 0.000000 17 C 1.390312 0.000000 18 C 2.440278 1.399671 0.000000 19 C 2.789989 2.386533 1.383097 0.000000 20 C 2.400771 2.734689 2.387313 1.368763 0.000000 21 C 3.577050 4.714620 5.021588 4.297301 3.020507 22 C 4.540627 5.716123 6.141002 5.523948 4.323535 23 C 6.509221 7.707519 8.308885 7.849970 6.713141 24 C 6.610414 7.702018 8.074145 7.450172 6.351689 25 C 7.918597 8.921781 9.173609 8.488493 7.465800 26 C 9.044170 10.082941 10.427650 9.811407 8.781362 27 C 10.272422 11.248979 11.502907 10.842715 9.867722 28 C 10.513178 11.389486 11.473246 10.719980 9.824339 29 C 9.567897 10.380894 10.350821 9.527312 8.672089 30 C 8.239735 9.109631 9.147861 8.342696 7.419971 31 C 11.875513 12.704216 12.726625 11.953852 11.109844 32 H 5.085942 5.349469 5.607847 5.499264 5.186184 33 H 4.356954 5.509867 6.415312 6.289671 5.291646 34 H 1.082547 2.132202 3.404899 3.871118 3.401133 35 H 3.406583 2.146608 1.088814 2.178135 3.390798 36 H 3.964893 4.883271 4.881191 3.924839 2.707838 37 H 7.370884 8.575490 9.254356 8.864421 7.742533 38 H 9.087264 10.193295 10.675399 10.147465 9.076881 39 H 11.152739 12.153150 12.467345 11.849485 10.864003 40 H 9.981455 10.697752 10.527965 9.641097 8.875133 41 H 7.575070 8.377448 8.302793 7.425188 6.540139 42 H 4.073304 5.032128 5.120261 4.191395 2.938978 43 H 4.481668 5.720652 6.187926 5.508164 4.195056 21 22 23 24 25 21 C 0.000000 22 C 1.384719 0.000000 23 C 3.813520 2.443738 0.000000 24 C 3.545550 2.238167 1.403985 0.000000 25 C 4.824760 3.621799 2.559633 1.476033 0.000000 26 C 6.048975 4.752846 3.028088 2.515897 1.405301 27 C 7.249070 6.012357 4.416011 3.788534 2.428780 28 C 7.444504 6.358841 5.234242 4.281845 2.805999 29 C 6.493550 5.569281 4.983757 3.769794 2.428742 30 C 5.124679 4.181851 3.806114 2.488478 1.405883 31 C 8.826960 7.775741 6.641766 5.714751 4.238922 32 H 6.659040 7.861431 9.909624 10.069712 11.415245 33 H 4.677894 5.293987 6.636588 7.239150 8.686437 34 H 3.900107 4.641416 6.316615 6.645638 8.018810 35 H 6.055425 7.135281 9.253460 8.985829 10.024766 36 H 1.083971 2.089098 4.476952 3.882832 4.940528 37 H 4.860029 3.506190 1.080635 2.237081 2.944705 38 H 6.233865 4.869096 2.721038 2.752443 2.169398 39 H 8.184428 6.901167 5.068497 4.663477 3.411506 40 H 6.971534 6.208408 5.928745 4.637074 3.411898 41 H 4.493589 3.791675 4.081651 2.678947 2.152080 42 H 2.709041 3.898555 6.118806 5.923244 7.117142 43 H 2.762853 3.467134 5.207581 5.373529 6.687895 26 27 28 29 30 26 C 0.000000 27 C 1.388742 0.000000 28 C 2.417374 1.405078 0.000000 29 C 2.796309 2.432822 1.405613 0.000000 30 C 2.421718 2.796288 2.417285 1.388073 0.000000 31 C 3.726905 2.457735 1.432924 2.459687 3.727672 32 H 12.553619 13.805600 14.029744 13.026601 11.696282 33 H 9.541597 10.894425 11.456173 10.761422 9.390890 34 H 9.030518 10.314167 10.694940 9.862230 8.513771 35 H 11.274910 12.304931 12.222523 11.083631 9.934758 36 H 6.273859 7.347465 7.337024 6.238224 4.936329 37 H 2.891338 4.228047 5.281380 5.316926 4.325526 38 H 1.084123 2.131360 3.391689 3.880305 3.412179 39 H 2.149701 1.084074 2.160731 3.414778 3.880353 40 H 3.880524 3.414621 2.160999 1.084225 2.149539 41 H 3.400626 3.879501 3.401797 2.147202 1.083257 42 H 8.327676 9.478314 9.587283 8.560740 7.272154 43 H 7.705748 8.956092 9.312655 8.494938 7.167890 31 32 33 34 35 31 C 0.000000 32 H 15.391410 0.000000 33 H 12.876795 4.170896 0.000000 34 H 12.084388 5.291150 3.901586 0.000000 35 H 13.432963 6.255936 7.398890 4.272311 0.000000 36 H 8.656844 6.853362 5.460861 4.524910 5.861496 37 H 6.616366 10.747170 7.247249 7.071226 10.184437 38 H 4.587190 12.552365 9.271985 8.945095 11.550779 39 H 2.679044 14.687779 11.610221 11.126774 13.270710 40 H 2.681505 13.368921 11.389320 10.375926 11.203239 41 H 4.604027 10.953607 8.965810 7.962342 9.076085 42 H 10.912120 4.599140 3.845552 4.541468 6.155695 43 H 10.689000 5.144012 2.782073 4.537950 7.269421 36 37 38 39 40 36 H 0.000000 37 H 5.554815 0.000000 38 H 6.630809 2.218600 0.000000 39 H 8.348844 4.669094 2.453127 0.000000 40 H 6.558755 6.341758 4.964487 4.309724 0.000000 41 H 4.126447 4.810713 4.306623 4.963573 2.478977 42 H 2.694072 7.093409 8.503856 10.412091 8.894311 43 H 3.313068 6.039815 7.673449 9.779828 9.022706 41 42 43 41 H 0.000000 42 H 6.531805 0.000000 43 H 6.654503 1.781788 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): 0.3098987 0.0577927 0.0546318 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 2787.4044739167 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-56841.chk" B after Tr= -0.000075 0.000043 -0.000024 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 3.33D-15 for 501. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2929 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 501. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3226 1002. Error on total polarization charges = 0.00847 SCF Done: E(RB3LYP) = -1754.74508033 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 -0.000000101 -0.000000066 -0.000000181 2 9 -0.000000661 0.000000631 0.000000283 3 9 -0.000000051 0.000000073 0.000000113 4 8 -0.000000405 0.000000094 -0.000000209 5 1 -0.000000364 0.000000179 -0.000000091 6 7 -0.000000764 0.000000105 -0.000000478 7 7 -0.000000448 0.000000130 -0.000000271 8 7 -0.000000453 0.000000019 -0.000000379 9 7 0.000000220 -0.000000103 0.000000003 10 7 0.000001205 -0.000000478 0.000000406 11 6 -0.000000673 0.000000129 -0.000000336 12 6 -0.000000598 0.000000053 -0.000000476 13 6 -0.000000284 -0.000000032 -0.000000279 14 6 -0.000000188 0.000000085 -0.000000094 15 6 -0.000000300 0.000000230 0.000000066 16 6 -0.000000420 0.000000376 0.000000139 17 6 -0.000000522 0.000000462 0.000000219 18 6 -0.000000388 0.000000534 0.000000377 19 6 -0.000000201 0.000000366 0.000000331 20 6 -0.000000154 0.000000223 0.000000122 21 6 -0.000000053 0.000000045 -0.000000019 22 6 0.000000036 -0.000000056 -0.000000023 23 6 0.000000118 -0.000000153 -0.000000123 24 6 0.000000303 -0.000000163 0.000000038 25 6 0.000000451 -0.000000229 0.000000082 26 6 0.000000523 -0.000000308 0.000000047 27 6 0.000000684 -0.000000325 0.000000142 28 6 0.000000848 -0.000000353 0.000000267 29 6 0.000000816 -0.000000319 0.000000322 30 6 0.000000612 -0.000000230 0.000000217 31 6 0.000001073 -0.000000473 0.000000223 32 1 -0.000000738 0.000000195 -0.000000364 33 1 -0.000000624 0.000000032 -0.000000503 34 1 -0.000000558 0.000000359 0.000000039 35 1 -0.000000424 0.000000605 0.000000470 36 1 0.000000078 -0.000000022 0.000000058 37 1 0.000000103 -0.000000197 -0.000000158 38 1 0.000000398 -0.000000303 -0.000000050 39 1 0.000000748 -0.000000411 0.000000069 40 1 0.000000925 -0.000000316 0.000000372 41 1 0.000000587 -0.000000190 0.000000238 42 1 -0.000000149 -0.000000075 -0.000000229 43 1 -0.000000209 -0.000000125 -0.000000378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001205 RMS 0.000000380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000077 RMS 0.000000017 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 30 DE= 2.77D-11 DEPred=-1.18D-11 R=-2.35D+00 Trust test=-2.35D+00 RLast= 1.75D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00071 0.00355 0.00440 0.00588 0.00917 Eigenvalues --- 0.01231 0.01474 0.01477 0.01627 0.01733 Eigenvalues --- 0.01758 0.01771 0.01948 0.02013 0.02018 Eigenvalues --- 0.02020 0.02083 0.02088 0.02096 0.02127 Eigenvalues --- 0.02131 0.02151 0.02159 0.02166 0.02222 Eigenvalues --- 0.02247 0.02293 0.02345 0.02425 0.02449 Eigenvalues --- 0.02475 0.03687 0.04629 0.04868 0.05506 Eigenvalues --- 0.05558 0.06389 0.06438 0.07261 0.07664 Eigenvalues --- 0.07792 0.08140 0.09477 0.12451 0.12984 Eigenvalues --- 0.15360 0.15539 0.15796 0.15981 0.15992 Eigenvalues --- 0.16001 0.16004 0.16006 0.16022 0.16096 Eigenvalues --- 0.16228 0.17228 0.19239 0.19821 0.22035 Eigenvalues --- 0.22536 0.22876 0.23099 0.23657 0.23811 Eigenvalues --- 0.24022 0.24032 0.24375 0.24862 0.24952 Eigenvalues --- 0.25057 0.25120 0.25310 0.25707 0.25795 Eigenvalues --- 0.26571 0.27644 0.30968 0.32829 0.33510 Eigenvalues --- 0.34411 0.34659 0.35012 0.35119 0.35295 Eigenvalues --- 0.35380 0.35396 0.35498 0.35578 0.35681 Eigenvalues --- 0.35894 0.35950 0.36346 0.37127 0.38778 Eigenvalues --- 0.39203 0.39891 0.40739 0.41302 0.41913 Eigenvalues --- 0.42542 0.43556 0.44333 0.44802 0.45073 Eigenvalues --- 0.45292 0.45912 0.46084 0.46159 0.48098 Eigenvalues --- 0.48316 0.49600 0.50438 0.50643 0.50916 Eigenvalues --- 0.52320 0.52984 0.53765 0.54970 0.55561 Eigenvalues --- 0.58757 0.64722 1.25741 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-4.54772837D-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= 7.10181167D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003773 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 3.38401 -0.00000 0.00000 -0.00000 -0.00000 3.38400 R2 3.21231 0.00000 0.00000 0.00000 0.00000 3.21231 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.60739 -0.00000 0.00000 -0.00000 -0.00000 2.60739 R5 1.83126 -0.00000 0.00000 0.00000 0.00000 1.83126 R6 2.68351 0.00000 0.00000 0.00000 0.00000 2.68351 R7 2.57959 0.00000 0.00000 -0.00000 -0.00000 2.57959 R8 2.50114 -0.00000 0.00000 0.00000 0.00000 2.50114 R9 2.57718 -0.00000 0.00000 -0.00000 -0.00000 2.57718 R10 2.50187 -0.00000 0.00000 0.00000 0.00000 2.50187 R11 2.55639 0.00000 0.00000 -0.00000 -0.00000 2.55639 R12 2.73851 -0.00000 0.00000 0.00000 0.00000 2.73851 R13 2.54139 -0.00000 0.00000 -0.00000 -0.00000 2.54139 R14 2.54327 0.00000 0.00000 0.00000 0.00000 2.54327 R15 2.19911 0.00000 0.00000 0.00000 0.00000 2.19911 R16 2.04347 -0.00000 0.00000 -0.00000 -0.00000 2.04347 R17 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 R18 2.94569 -0.00000 0.00000 -0.00000 -0.00000 2.94569 R19 2.05462 -0.00000 0.00000 -0.00000 -0.00000 2.05462 R20 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R21 2.97428 -0.00000 0.00000 -0.00000 -0.00000 2.97428 R22 2.80510 0.00000 0.00000 -0.00000 -0.00000 2.80510 R23 2.64846 -0.00000 0.00000 -0.00000 -0.00000 2.64846 R24 2.64305 -0.00000 0.00000 -0.00000 -0.00000 2.64305 R25 2.62731 0.00000 0.00000 0.00000 0.00000 2.62731 R26 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 R27 2.64499 0.00000 0.00000 0.00000 0.00000 2.64499 R28 2.61367 0.00000 0.00000 -0.00000 -0.00000 2.61367 R29 2.05756 0.00000 0.00000 0.00000 0.00000 2.05756 R30 2.58659 -0.00000 0.00000 0.00000 0.00000 2.58659 R31 2.61674 -0.00000 0.00000 0.00000 0.00000 2.61674 R32 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 R33 2.65315 0.00000 0.00000 0.00000 0.00000 2.65315 R34 2.04210 0.00000 0.00000 0.00000 0.00000 2.04211 R35 2.78930 0.00000 0.00000 0.00000 0.00000 2.78930 R36 2.65563 0.00000 0.00000 0.00000 0.00000 2.65563 R37 2.65673 0.00000 0.00000 0.00000 0.00000 2.65673 R38 2.62434 0.00000 0.00000 -0.00000 -0.00000 2.62434 R39 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 R40 2.65521 -0.00000 0.00000 -0.00000 -0.00000 2.65521 R41 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R42 2.65622 -0.00000 0.00000 -0.00000 -0.00000 2.65622 R43 2.70783 -0.00000 0.00000 -0.00000 -0.00000 2.70783 R44 2.62308 -0.00000 0.00000 -0.00000 -0.00000 2.62308 R45 2.04889 -0.00000 0.00000 -0.00000 -0.00000 2.04889 R46 2.04706 0.00000 0.00000 -0.00000 -0.00000 2.04706 A1 1.55035 0.00000 0.00000 0.00000 0.00000 1.55035 A2 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78899 -0.00000 0.00000 -0.00000 -0.00000 1.78899 A4 1.78498 -0.00000 0.00000 -0.00000 -0.00000 1.78498 A5 1.91126 0.00000 0.00000 0.00000 0.00000 1.91126 A6 2.11158 -0.00000 0.00000 -0.00000 -0.00000 2.11158 A7 2.26004 0.00000 0.00000 0.00000 0.00000 2.26004 A8 1.96476 0.00000 0.00000 0.00000 0.00000 1.96476 A9 2.01167 0.00000 0.00000 0.00000 0.00000 2.01167 A10 2.15010 -0.00000 0.00000 -0.00000 -0.00000 2.15010 A11 2.12139 -0.00000 0.00000 -0.00000 -0.00000 2.12139 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.21389 0.00000 0.00000 -0.00000 -0.00000 2.21389 A14 2.14143 -0.00000 0.00000 0.00000 0.00000 2.14143 A15 1.96929 -0.00000 0.00000 -0.00000 -0.00000 1.96929 A16 1.87577 -0.00000 0.00000 -0.00000 -0.00000 1.87577 A17 1.90532 0.00000 0.00000 0.00000 0.00000 1.90532 A18 1.91694 0.00000 0.00000 0.00000 0.00000 1.91694 A19 1.88243 0.00000 0.00000 0.00000 0.00000 1.88243 A20 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A21 1.83151 0.00000 0.00000 0.00000 0.00000 1.83151 A22 1.95005 -0.00000 0.00000 -0.00000 -0.00000 1.95005 A23 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A24 1.93445 0.00000 0.00000 -0.00000 -0.00000 1.93445 A25 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A26 1.86273 -0.00000 0.00000 -0.00000 -0.00000 1.86273 A27 2.09774 -0.00000 0.00000 -0.00000 -0.00000 2.09774 A28 2.12397 0.00000 0.00000 -0.00000 -0.00000 2.12397 A29 2.06029 0.00000 0.00000 0.00000 0.00000 2.06029 A30 2.07806 -0.00000 0.00000 -0.00000 -0.00000 2.07806 A31 2.13356 -0.00000 0.00000 0.00000 0.00000 2.13356 A32 2.07014 0.00000 0.00000 -0.00000 -0.00000 2.07014 A33 2.06431 0.00000 0.00000 -0.00000 -0.00000 2.06431 A34 2.08812 0.00000 0.00000 0.00000 0.00000 2.08812 A35 2.12945 -0.00000 0.00000 -0.00000 -0.00000 2.12945 A36 2.06119 0.00000 0.00000 -0.00000 -0.00000 2.06119 A37 2.07157 -0.00000 0.00000 0.00000 0.00000 2.07157 A38 2.14890 0.00000 0.00000 -0.00000 -0.00000 2.14890 A39 2.10040 -0.00000 0.00000 0.00000 0.00000 2.10040 A40 2.05443 -0.00000 0.00000 0.00000 0.00000 2.05443 A41 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A42 2.13353 0.00000 0.00000 -0.00000 -0.00000 2.13353 A43 2.23851 -0.00000 0.00000 0.00000 0.00000 2.23851 A44 2.03637 0.00000 0.00000 0.00000 0.00000 2.03637 A45 2.00830 0.00000 0.00000 -0.00000 -0.00000 2.00830 A46 1.96065 0.00000 0.00000 0.00000 0.00000 1.96065 A47 2.19303 0.00000 0.00000 0.00000 0.00000 2.19303 A48 2.12853 -0.00000 0.00000 -0.00000 -0.00000 2.12853 A49 1.95123 0.00000 0.00000 0.00000 0.00000 1.95123 A50 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A51 2.23295 0.00000 0.00000 0.00000 0.00000 2.23295 A52 1.99774 -0.00000 0.00000 -0.00000 -0.00000 1.99774 A53 2.09649 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A54 2.18892 0.00000 0.00000 0.00000 0.00000 2.18893 A55 2.12300 0.00000 0.00000 0.00000 0.00000 2.12300 A56 2.08391 -0.00000 0.00000 -0.00000 -0.00000 2.08391 A57 2.07627 -0.00000 0.00000 -0.00000 -0.00000 2.07627 A58 2.10743 -0.00000 0.00000 0.00000 0.00000 2.10743 A59 2.10678 0.00000 0.00000 0.00000 0.00000 2.10678 A60 2.06896 -0.00000 0.00000 -0.00000 -0.00000 2.06896 A61 2.09131 0.00000 0.00000 0.00000 0.00000 2.09131 A62 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A63 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A64 2.09254 0.00000 0.00000 -0.00000 -0.00000 2.09254 A65 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A66 2.09638 -0.00000 0.00000 0.00000 0.00000 2.09638 A67 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A68 2.09236 0.00000 0.00000 0.00000 0.00000 2.09236 A69 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A70 2.10748 0.00000 0.00000 0.00000 0.00000 2.10748 A71 2.07876 -0.00000 0.00000 -0.00000 -0.00000 2.07876 A72 2.09695 0.00000 0.00000 -0.00000 -0.00000 2.09695 A73 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 A74 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 -0.00602 0.00000 0.00000 0.00000 0.00000 -0.00602 D2 3.08842 0.00000 0.00000 0.00000 0.00000 3.08842 D3 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D4 3.13569 -0.00000 0.00000 0.00001 0.00001 3.13569 D5 -2.91169 0.00000 0.00000 0.00000 0.00000 -2.91169 D6 -0.81427 0.00000 0.00000 0.00000 0.00000 -0.81427 D7 1.27462 -0.00000 0.00000 0.00000 0.00000 1.27462 D8 0.00246 -0.00000 0.00000 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0.01027 D27 -3.08616 -0.00000 0.00000 -0.00000 -0.00000 -3.08617 D28 -0.01023 0.00000 0.00000 0.00000 0.00000 -0.01023 D29 3.14007 0.00000 0.00000 -0.00000 -0.00000 3.14007 D30 1.12698 -0.00000 0.00000 0.00000 0.00000 1.12698 D31 -0.98077 0.00000 0.00000 0.00000 0.00000 -0.98077 D32 -3.04412 0.00000 0.00000 0.00000 0.00000 -3.04412 D33 -3.06391 -0.00000 0.00000 0.00000 0.00000 -3.06391 D34 1.11153 0.00000 0.00000 0.00000 0.00000 1.11153 D35 -0.95182 0.00000 0.00000 0.00000 0.00000 -0.95182 D36 -0.97886 -0.00000 0.00000 0.00000 0.00000 -0.97886 D37 -3.08661 0.00000 0.00000 0.00000 0.00000 -3.08660 D38 1.13323 0.00000 0.00000 0.00000 0.00000 1.13323 D39 -0.04262 0.00000 0.00000 0.00000 0.00000 -0.04262 D40 -3.13073 -0.00000 0.00000 0.00000 0.00000 -3.13073 D41 1.99336 -0.00000 0.00000 0.00000 0.00000 1.99336 D42 -1.09475 -0.00000 0.00000 0.00000 0.00000 -1.09475 D43 -2.18495 0.00000 0.00000 0.00000 0.00000 -2.18495 D44 1.01012 0.00000 0.00000 0.00000 0.00000 1.01012 D45 0.12269 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.11672 D64 0.08234 0.00000 0.00000 0.00000 0.00000 0.08234 D65 0.08084 0.00000 0.00000 0.00000 0.00000 0.08084 D66 -3.00328 0.00000 0.00000 0.00000 0.00000 -3.00328 D67 -0.03725 -0.00000 0.00000 0.00000 0.00000 -0.03725 D68 3.04414 0.00000 0.00000 0.00000 0.00000 3.04414 D69 3.06315 0.00000 0.00000 0.00000 0.00000 3.06315 D70 -0.03445 -0.00000 0.00000 -0.00000 -0.00000 -0.03445 D71 0.06706 -0.00000 0.00000 0.00000 0.00000 0.06706 D72 -3.12595 0.00000 0.00000 0.00000 0.00000 -3.12594 D73 -3.07792 -0.00000 0.00000 -0.00000 -0.00000 -3.07792 D74 0.01226 -0.00000 0.00000 0.00000 0.00000 0.01226 D75 0.00548 0.00000 0.00000 -0.00000 -0.00000 0.00547 D76 3.13782 -0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12927 0.00000 0.00000 -0.00001 -0.00001 -3.12928 D78 0.00308 -0.00000 0.00000 -0.00000 -0.00000 0.00307 D79 -3.09169 -0.00000 0.00000 -0.00006 -0.00006 -3.09175 D80 0.04998 -0.00000 0.00000 -0.00006 -0.00006 0.04992 D81 0.05963 -0.00000 0.00000 -0.00006 -0.00006 0.05957 D82 -3.08189 -0.00000 0.00000 -0.00006 -0.00006 -3.08195 D83 -3.13937 0.00000 0.00000 -0.00000 -0.00000 -3.13937 D84 0.00662 -0.00000 0.00000 -0.00001 -0.00001 0.00661 D85 0.00215 0.00000 0.00000 -0.00000 -0.00000 0.00214 D86 -3.13505 -0.00000 0.00000 -0.00001 -0.00001 -3.13506 D87 3.13957 0.00000 0.00000 0.00000 0.00000 3.13957 D88 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14066 -0.00000 0.00000 0.00000 0.00000 3.14066 D91 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D92 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13651 0.00000 0.00000 0.00001 0.00001 3.13652 D94 -0.00356 0.00000 0.00000 0.00000 0.00000 -0.00356 D95 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D96 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 D97 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D98 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D102 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D104 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 D105 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D106 -0.00013 0.00000 0.00000 -0.00000 -0.00000 -0.00013 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-5.767466D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177631 5.328342 7.730251 2 9 0 -0.351828 7.442083 1.383787 3 9 0 2.912130 10.178843 4.807694 4 8 0 2.683877 5.922121 5.015414 5 1 0 1.734432 5.731500 4.979358 6 7 0 5.246113 6.056360 1.648413 7 7 0 4.962579 8.134919 2.518942 8 7 0 4.760851 7.181999 3.473490 9 7 0 1.861772 7.714352 8.756435 10 7 0 -0.063361 9.165122 15.992891 11 6 0 5.249176 7.407044 1.450832 12 6 0 4.931719 5.954999 2.930078 13 6 0 4.389701 7.547480 4.825793 14 6 0 2.874744 7.325533 5.118170 15 6 0 1.984255 8.111849 4.085712 16 6 0 1.175502 7.414716 3.177894 17 6 0 0.427401 8.131794 2.251011 18 6 0 0.409447 9.531263 2.235373 19 6 0 1.239807 10.203231 3.113963 20 6 0 2.018532 9.507364 3.998761 21 6 0 2.520155 7.837872 6.465465 22 6 0 2.179876 7.114026 7.595822 23 6 0 1.752085 5.487048 9.368332 24 6 0 1.629451 6.833423 9.747028 25 6 0 1.268046 7.313256 11.095294 26 6 0 1.076509 6.424842 12.167164 27 6 0 0.734147 6.896439 13.427715 28 6 0 0.577354 8.276728 13.638578 29 6 0 0.768462 9.174222 12.573811 30 6 0 1.110276 8.692441 11.317707 31 6 0 0.223860 8.767288 14.937679 32 1 0 5.474338 7.865385 0.497647 33 1 0 4.817068 5.044240 3.498566 34 1 0 1.152295 6.333174 3.137451 35 1 0 -0.292577 10.037693 1.574914 36 1 0 2.521372 8.914363 6.592579 37 1 0 1.604466 4.608671 9.980243 38 1 0 1.196806 5.356322 12.028901 39 1 0 0.588956 6.204098 14.249177 40 1 0 0.647883 10.239320 12.736817 41 1 0 1.258226 9.379403 10.493305 42 1 0 4.641737 8.596402 4.961329 43 1 0 4.959730 6.938427 5.531212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.151480 0.000000 3 F 5.710357 5.465017 0.000000 4 O 2.824747 4.971369 4.267895 0.000000 5 H 2.815381 4.495187 4.603835 0.969062 0.000000 6 N 6.850864 5.772972 5.694154 4.233175 4.851044 7 N 6.541448 5.478277 3.690575 4.039967 4.717096 8 N 5.313104 5.529375 3.765493 2.877263 3.678423 9 N 2.616460 7.702603 4.771743 4.228852 4.267813 10 N 9.381586 14.713191 11.618512 11.771549 11.675604 11 C 7.292906 5.601515 4.940968 4.635946 5.254652 12 C 5.569502 5.702483 5.044308 3.066350 3.804227 13 C 4.272435 5.860087 3.017882 2.363807 3.220531 14 C 3.361206 4.936595 2.870395 1.420054 1.964821 15 C 4.589985 3.634043 2.377956 2.479662 2.554814 16 C 5.106973 2.356333 3.648633 2.807047 2.528021 17 C 6.398806 1.354613 4.111072 4.197173 3.861816 18 C 7.140357 2.381052 3.646863 5.091911 4.870650 19 C 6.778950 3.626396 2.380333 4.901914 4.870393 20 C 5.604779 4.089265 1.379772 3.785530 3.911449 21 C 2.831032 5.850503 2.895168 2.408226 2.694935 22 C 1.790738 6.716140 4.207488 2.886721 2.992605 23 C 1.699879 8.485374 6.645153 4.472742 4.395812 24 C 2.575492 8.616248 6.101977 4.932591 4.894480 25 C 4.011327 9.846520 7.102711 6.395684 6.334362 26 C 4.701168 10.925024 8.463086 7.347373 7.251079 27 C 6.083065 12.105093 9.477476 8.690083 8.586757 28 C 6.794277 12.318276 9.330259 9.183712 9.099402 29 C 6.343235 11.378576 8.118938 8.448333 8.394114 30 C 5.032519 10.118493 6.916382 7.061854 7.023632 31 C 8.221351 13.630685 10.575249 10.611221 10.519791 32 H 8.343585 5.908354 5.522092 5.654482 6.214989 33 H 4.995447 6.077782 5.630874 2.760798 3.488225 34 H 4.811944 2.562695 4.547076 2.457936 2.023243 35 H 8.134376 2.603311 4.554222 6.134676 5.851692 36 H 3.777830 6.128164 2.222030 3.386350 3.654090 37 H 2.430825 9.260365 7.713110 5.247838 5.127035 38 H 4.409217 10.957514 8.851264 7.191697 7.079962 39 H 6.766627 12.959010 10.504158 9.472622 9.352273 40 H 7.177990 11.735214 8.246300 9.077640 9.037655 41 H 4.989075 9.451391 5.975004 6.632689 6.628543 42 H 4.941554 6.250356 2.349311 3.314803 4.081716 43 H 3.894640 6.757770 3.900826 2.545277 3.487659 6 7 8 9 10 6 N 0.000000 7 N 2.271260 0.000000 8 N 2.198510 1.363786 0.000000 9 N 8.045289 6.978409 6.049593 0.000000 10 N 15.608298 14.417652 13.562493 7.627396 0.000000 11 C 1.365062 1.323933 2.092905 8.058584 15.581571 12 C 1.323549 2.218567 1.352783 6.816622 14.348966 13 C 3.612842 2.448435 1.449156 4.676347 12.130565 14 C 4.390148 3.430764 2.506586 3.796613 11.413856 15 C 4.561270 3.365370 2.991475 4.689207 12.127779 16 C 4.555691 3.910865 3.605032 5.628577 12.993185 17 C 5.281149 4.543086 4.601668 6.674745 13.789412 18 C 5.984380 4.770869 5.097713 6.923486 13.770509 19 C 5.949359 4.300116 4.653477 6.198295 12.986251 20 C 5.277390 3.569437 3.633668 5.086741 12.178282 21 C 5.814519 4.650669 3.795103 2.386895 9.960321 22 C 6.774374 5.878806 4.864121 1.344843 8.930278 23 C 8.492909 8.014527 6.831888 2.312430 7.791588 24 C 8.903462 8.065287 7.020289 1.345839 6.878462 25 C 10.327069 9.374354 8.385035 2.446149 5.402639 26 C 11.321020 10.541066 9.472467 3.729952 4.841965 27 C 12.641816 11.764981 10.741624 4.874564 3.516116 28 C 13.057236 11.953937 11.046678 5.079500 2.596642 29 C 12.212074 10.944001 10.135283 4.230710 3.518824 30 C 10.842016 9.621295 8.782931 2.842801 4.843366 31 C 14.462944 13.307155 12.430812 6.480680 1.163718 32 H 2.156135 2.102423 3.135558 9.015600 16.506303 33 H 2.152099 3.245479 2.138645 6.596094 14.032406 34 H 4.364998 4.259941 3.722244 5.829579 13.219685 35 H 6.821547 5.668192 6.107103 7.849419 14.446175 36 H 6.327493 4.812644 4.212489 2.560737 9.752415 37 H 9.207431 8.909678 7.676107 3.348009 7.726243 38 H 11.164294 10.599102 9.446194 4.087972 5.639875 39 H 13.434664 12.667085 11.596397 5.837048 3.497673 40 H 12.711946 11.289379 10.586451 4.867487 3.501684 41 H 10.255631 8.880396 8.147071 2.480601 5.660208 42 H 4.218116 2.506224 2.056305 4.786339 12.006529 43 H 3.992015 3.241199 2.081610 4.538885 11.816783 11 12 13 14 15 11 C 0.000000 12 C 2.096994 0.000000 13 C 3.485510 2.534466 0.000000 14 C 4.369660 3.301099 1.558794 0.000000 15 C 4.254298 3.830802 2.579226 1.573923 0.000000 16 C 4.424660 4.037494 3.614454 2.580707 1.401502 17 C 4.941160 5.048609 4.761381 3.854886 2.406308 18 C 5.343293 5.807170 5.146658 4.387875 2.813984 19 C 5.163304 5.631297 4.461526 3.869239 2.423299 20 C 4.619561 4.716783 3.185525 2.597415 1.398642 21 C 5.725357 4.675449 2.503609 1.484396 2.454685 22 C 6.875126 5.539418 3.569912 2.581926 3.654421 23 C 8.865824 7.195844 5.642434 4.764900 5.903352 24 C 9.069637 7.625445 5.687479 4.818637 5.814702 25 C 10.434262 9.051968 7.007584 6.189317 7.091188 26 C 11.541908 10.020337 8.132237 7.330294 8.305411 27 C 12.809837 11.344880 9.369097 8.591555 9.503316 28 C 13.081415 11.790798 9.629692 8.875818 9.657319 29 C 12.121071 10.986251 8.705828 7.964965 8.640290 30 C 10.776732 9.615058 7.362779 6.589086 7.307714 31 C 14.456802 13.200584 11.004200 10.272712 11.013346 32 H 1.081359 3.140180 4.473293 5.329030 5.011551 33 H 3.156386 1.079724 2.865377 3.405882 4.216609 34 H 4.558762 3.803954 3.847835 2.806217 2.180605 35 H 6.135694 6.767432 6.220378 5.471964 3.898326 36 H 6.012527 5.289757 2.912139 2.196164 2.686430 37 H 9.688429 7.911261 6.554578 5.712679 6.867459 38 H 11.511850 9.853759 8.178051 7.379124 8.444362 39 H 13.673418 12.126155 10.249414 9.479332 10.434672 40 H 12.512679 11.527307 9.155955 8.455345 9.008532 41 H 10.078898 9.078739 6.729247 5.976922 6.571990 42 H 3.755948 3.344710 1.087258 2.182194 2.839667 43 H 4.117387 2.780973 1.092472 2.160468 3.509964 16 17 18 19 20 16 C 0.000000 17 C 1.390312 0.000000 18 C 2.440278 1.399671 0.000000 19 C 2.789989 2.386533 1.383097 0.000000 20 C 2.400771 2.734689 2.387313 1.368763 0.000000 21 C 3.577049 4.714619 5.021587 4.297300 3.020507 22 C 4.540625 5.716120 6.140999 5.523946 4.323534 23 C 6.509215 7.707512 8.308878 7.849965 6.713139 24 C 6.610408 7.702011 8.074138 7.450167 6.351686 25 C 7.918591 8.921773 9.173600 8.488486 7.465796 26 C 9.044149 10.082912 10.427621 9.811388 8.781352 27 C 10.272402 11.248951 11.502879 10.842695 9.867712 28 C 10.513171 11.389477 11.473236 10.719972 9.824334 29 C 9.567905 10.380905 10.350829 9.527316 8.672090 30 C 8.239745 9.109645 9.147873 8.342703 7.419973 31 C 11.875506 12.704206 12.726613 11.953843 11.109838 32 H 5.085943 5.349470 5.607848 5.499263 5.186183 33 H 4.356947 5.509860 6.415305 6.289666 5.291642 34 H 1.082547 2.132202 3.404900 3.871118 3.401133 35 H 3.406583 2.146608 1.088814 2.178135 3.390798 36 H 3.964894 4.883272 4.881192 3.924839 2.707838 37 H 7.370879 8.575483 9.254350 8.864417 7.742530 38 H 9.087231 10.193251 10.675357 10.147438 9.076868 39 H 11.152710 12.153111 12.467306 11.849458 10.863990 40 H 9.981472 10.697776 10.527988 9.641110 8.875137 41 H 7.575096 8.377482 8.302826 7.425209 6.540148 42 H 4.073304 5.032128 5.120261 4.191395 2.938978 43 H 4.481667 5.720652 6.187926 5.508164 4.195056 21 22 23 24 25 21 C 0.000000 22 C 1.384719 0.000000 23 C 3.813520 2.443738 0.000000 24 C 3.545550 2.238167 1.403985 0.000000 25 C 4.824760 3.621799 2.559634 1.476033 0.000000 26 C 6.048977 4.752847 3.028088 2.515897 1.405301 27 C 7.249071 6.012358 4.416013 3.788535 2.428780 28 C 7.444502 6.358841 5.234244 4.281846 2.805999 29 C 6.493546 5.569279 4.983760 3.769794 2.428743 30 C 5.124675 4.181849 3.806116 2.488478 1.405883 31 C 8.826958 7.775741 6.641767 5.714752 4.238922 32 H 6.659040 7.861432 9.909627 10.069715 11.415247 33 H 4.677893 5.293988 6.636592 7.239154 8.686442 34 H 3.900107 4.641414 6.316609 6.645632 8.018804 35 H 6.055424 7.135277 9.253452 8.985821 10.024756 36 H 1.083971 2.089097 4.476952 3.882832 4.940527 37 H 4.860029 3.506190 1.080635 2.237082 2.944707 38 H 6.233871 4.869100 2.721038 2.752444 2.169398 39 H 8.184431 6.901168 5.068498 4.663477 3.411506 40 H 6.971528 6.208405 5.928747 4.637074 3.411898 41 H 4.493581 3.791672 4.081653 2.678946 2.152080 42 H 2.709041 3.898557 6.118811 5.923249 7.117146 43 H 2.762854 3.467137 5.207589 5.373537 6.687903 26 27 28 29 30 26 C 0.000000 27 C 1.388742 0.000000 28 C 2.417374 1.405078 0.000000 29 C 2.796309 2.432822 1.405613 0.000000 30 C 2.421718 2.796288 2.417285 1.388073 0.000000 31 C 3.726905 2.457735 1.432924 2.459687 3.727672 32 H 12.553633 13.805612 14.029745 13.026591 11.696271 33 H 9.541616 10.894443 11.456178 10.761414 9.390881 34 H 9.030496 10.314147 10.694935 9.862239 8.513782 35 H 11.274876 12.304898 12.222511 11.083642 9.934773 36 H 6.273862 7.347467 7.337022 6.238218 4.936322 37 H 2.891339 4.228050 5.281385 5.316931 4.325530 38 H 1.084123 2.131360 3.391689 3.880305 3.412179 39 H 2.149701 1.084074 2.160731 3.414778 3.880353 40 H 3.880524 3.414621 2.160999 1.084225 2.149539 41 H 3.400626 3.879501 3.401797 2.147201 1.083257 42 H 8.327699 9.478334 9.587286 8.560725 7.272137 43 H 7.705780 8.956120 9.312662 8.494923 7.167872 31 32 33 34 35 31 C 0.000000 32 H 15.391410 0.000000 33 H 12.876800 4.170896 0.000000 34 H 12.084382 5.291152 3.901578 0.000000 35 H 13.432949 6.255936 7.398883 4.272311 0.000000 36 H 8.656841 6.853361 5.460859 4.524910 5.861496 37 H 6.616370 10.747173 7.247253 7.071221 10.184429 38 H 4.587189 12.552390 9.272018 8.945060 11.550728 39 H 2.679044 14.687798 11.610247 11.126745 13.270662 40 H 2.681505 13.368902 11.389304 10.375945 11.203267 41 H 4.604027 10.953586 8.965789 7.962369 9.076124 42 H 10.912122 4.599139 3.845552 4.541468 6.155695 43 H 10.689006 5.144011 2.782075 4.537949 7.269421 36 37 38 39 40 36 H 0.000000 37 H 5.554815 0.000000 38 H 6.630816 2.218596 0.000000 39 H 8.348848 4.669095 2.453127 0.000000 40 H 6.558745 6.341764 4.964487 4.309724 0.000000 41 H 4.126435 4.810718 4.306624 4.963573 2.478976 42 H 2.694071 7.093413 8.503895 10.412121 8.894282 43 H 3.313068 6.039821 7.673501 9.779868 9.022676 41 42 43 41 H 0.000000 42 H 6.531768 0.000000 43 H 6.654463 1.781788 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): 0.3098986 0.0577927 0.0546318 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 2787.4046540282 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-56841.chk" B after Tr= 0.000054 -0.000030 0.000017 Rot= 1.000000 0.000001 -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 3.66D-15 for 1966. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2183 447. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1966. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1970 1853. Error on total polarization charges = 0.00847 SCF Done: E(RB3LYP) = -1754.74508033 A.U. after 5 cycles NFock= 5 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 -0.000000085 -0.000000074 -0.000000172 2 9 -0.000000651 0.000000652 0.000000314 3 9 0.000000082 0.000000159 0.000000169 4 8 -0.000000408 0.000000112 -0.000000153 5 1 -0.000000345 0.000000184 -0.000000087 6 7 -0.000000707 0.000000138 -0.000000451 7 7 -0.000000477 0.000000027 -0.000000309 8 7 -0.000000444 0.000000044 -0.000000252 9 7 0.000000251 -0.000000130 0.000000020 10 7 0.000001205 -0.000000482 0.000000401 11 6 -0.000000663 0.000000178 -0.000000439 12 6 -0.000000651 0.000000053 -0.000000505 13 6 -0.000000255 -0.000000072 -0.000000264 14 6 -0.000000151 0.000000061 -0.000000101 15 6 -0.000000306 0.000000226 0.000000064 16 6 -0.000000476 0.000000405 0.000000084 17 6 -0.000000510 0.000000481 0.000000205 18 6 -0.000000349 0.000000500 0.000000360 19 6 -0.000000212 0.000000357 0.000000296 20 6 -0.000000356 0.000000168 0.000000086 21 6 -0.000000046 -0.000000028 -0.000000032 22 6 0.000000019 -0.000000000 -0.000000065 23 6 0.000000099 -0.000000150 -0.000000077 24 6 0.000000228 -0.000000173 -0.000000007 25 6 0.000000479 -0.000000249 0.000000122 26 6 0.000000522 -0.000000313 0.000000032 27 6 0.000000720 -0.000000346 0.000000145 28 6 0.000000846 -0.000000359 0.000000275 29 6 0.000000786 -0.000000303 0.000000284 30 6 0.000000619 -0.000000225 0.000000207 31 6 0.000001061 -0.000000456 0.000000262 32 1 -0.000000732 0.000000195 -0.000000373 33 1 -0.000000628 0.000000042 -0.000000496 34 1 -0.000000554 0.000000388 0.000000036 35 1 -0.000000423 0.000000592 0.000000488 36 1 0.000000097 -0.000000010 0.000000040 37 1 0.000000111 -0.000000186 -0.000000147 38 1 0.000000424 -0.000000295 -0.000000054 39 1 0.000000753 -0.000000408 0.000000075 40 1 0.000000913 -0.000000314 0.000000372 41 1 0.000000570 -0.000000194 0.000000235 42 1 -0.000000142 -0.000000077 -0.000000217 43 1 -0.000000219 -0.000000121 -0.000000368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001205 RMS 0.000000380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000021 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 31 DE= -4.46D-11 DEPred=-5.77D-12 R= 7.73D+00 Trust test= 7.73D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00355 0.00441 0.00587 0.00909 Eigenvalues --- 0.01227 0.01472 0.01477 0.01627 0.01733 Eigenvalues --- 0.01757 0.01774 0.01948 0.02012 0.02018 Eigenvalues --- 0.02018 0.02083 0.02088 0.02096 0.02127 Eigenvalues --- 0.02131 0.02153 0.02159 0.02166 0.02229 Eigenvalues --- 0.02254 0.02294 0.02347 0.02425 0.02448 Eigenvalues --- 0.02474 0.03698 0.04628 0.04872 0.05507 Eigenvalues --- 0.05574 0.06378 0.06408 0.07263 0.07660 Eigenvalues --- 0.07788 0.08140 0.09475 0.12430 0.12976 Eigenvalues --- 0.15373 0.15504 0.15795 0.15982 0.15992 Eigenvalues --- 0.16000 0.16004 0.16006 0.16024 0.16099 Eigenvalues --- 0.16230 0.17260 0.19226 0.19765 0.22036 Eigenvalues --- 0.22529 0.22876 0.23098 0.23655 0.23810 Eigenvalues --- 0.24021 0.24034 0.24370 0.24864 0.24949 Eigenvalues --- 0.25057 0.25119 0.25316 0.25738 0.25805 Eigenvalues --- 0.26575 0.27644 0.30964 0.32849 0.33509 Eigenvalues --- 0.34411 0.34661 0.35014 0.35121 0.35295 Eigenvalues --- 0.35380 0.35397 0.35498 0.35579 0.35684 Eigenvalues --- 0.35894 0.35950 0.36342 0.37066 0.38773 Eigenvalues --- 0.39210 0.39893 0.40728 0.41310 0.41913 Eigenvalues --- 0.42535 0.43518 0.44279 0.44815 0.45047 Eigenvalues --- 0.45330 0.45910 0.46084 0.46158 0.48109 Eigenvalues --- 0.48345 0.49624 0.50452 0.50648 0.50928 Eigenvalues --- 0.52316 0.52991 0.53760 0.54970 0.55453 Eigenvalues --- 0.58741 0.64727 1.25728 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-6.15774135D-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= 7.16232915D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003650 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 3.38400 0.00000 0.00000 0.00000 0.00000 3.38401 R2 3.21231 0.00000 0.00000 0.00000 0.00000 3.21231 R3 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R4 2.60739 0.00000 0.00000 0.00000 0.00000 2.60739 R5 1.83126 -0.00000 0.00000 -0.00000 -0.00000 1.83126 R6 2.68351 -0.00000 0.00000 -0.00000 -0.00000 2.68351 R7 2.57959 -0.00000 0.00000 0.00000 0.00000 2.57959 R8 2.50114 0.00000 0.00000 -0.00000 -0.00000 2.50114 R9 2.57718 0.00000 0.00000 0.00000 0.00000 2.57718 R10 2.50187 0.00000 0.00000 -0.00000 -0.00000 2.50187 R11 2.55639 0.00000 0.00000 0.00000 0.00000 2.55639 R12 2.73851 0.00000 0.00000 -0.00000 -0.00000 2.73851 R13 2.54139 0.00000 0.00000 0.00000 0.00000 2.54139 R14 2.54327 0.00000 0.00000 -0.00000 -0.00000 2.54327 R15 2.19911 0.00000 0.00000 0.00000 0.00000 2.19911 R16 2.04347 0.00000 0.00000 0.00000 0.00000 2.04347 R17 2.04038 -0.00000 0.00000 0.00000 0.00000 2.04038 R18 2.94569 -0.00000 0.00000 0.00000 0.00000 2.94569 R19 2.05462 -0.00000 0.00000 -0.00000 -0.00000 2.05462 R20 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R21 2.97428 0.00000 0.00000 0.00000 0.00000 2.97428 R22 2.80510 -0.00000 0.00000 0.00000 0.00000 2.80510 R23 2.64846 -0.00000 0.00000 -0.00000 -0.00000 2.64846 R24 2.64305 0.00000 0.00000 0.00000 0.00000 2.64305 R25 2.62731 -0.00000 0.00000 -0.00000 -0.00000 2.62731 R26 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 R27 2.64499 -0.00000 0.00000 -0.00000 -0.00000 2.64499 R28 2.61367 -0.00000 0.00000 -0.00000 -0.00000 2.61367 R29 2.05756 -0.00000 0.00000 -0.00000 -0.00000 2.05756 R30 2.58659 -0.00000 0.00000 -0.00000 -0.00000 2.58659 R31 2.61674 0.00000 0.00000 -0.00000 -0.00000 2.61674 R32 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 R33 2.65315 -0.00000 0.00000 -0.00000 -0.00000 2.65315 R34 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 R35 2.78930 0.00000 0.00000 -0.00000 -0.00000 2.78930 R36 2.65563 -0.00000 0.00000 -0.00000 -0.00000 2.65563 R37 2.65673 0.00000 0.00000 -0.00000 -0.00000 2.65673 R38 2.62434 0.00000 0.00000 0.00000 0.00000 2.62434 R39 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 R40 2.65521 -0.00000 0.00000 0.00000 0.00000 2.65521 R41 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R42 2.65622 0.00000 0.00000 0.00000 0.00000 2.65622 R43 2.70783 -0.00000 0.00000 -0.00000 -0.00000 2.70783 R44 2.62308 0.00000 0.00000 0.00000 0.00000 2.62308 R45 2.04889 -0.00000 0.00000 -0.00000 -0.00000 2.04889 R46 2.04706 0.00000 0.00000 0.00000 0.00000 2.04706 A1 1.55035 0.00000 0.00000 -0.00000 -0.00000 1.55035 A2 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A3 1.78899 0.00000 0.00000 0.00000 0.00000 1.78899 A4 1.78498 0.00000 0.00000 0.00000 0.00000 1.78498 A5 1.91126 -0.00000 0.00000 -0.00000 -0.00000 1.91126 A6 2.11158 0.00000 0.00000 0.00000 0.00000 2.11158 A7 2.26004 0.00000 0.00000 0.00000 0.00000 2.26004 A8 1.96476 0.00000 0.00000 -0.00000 -0.00000 1.96476 A9 2.01167 -0.00000 0.00000 -0.00000 -0.00000 2.01167 A10 2.15010 0.00000 0.00000 0.00000 0.00000 2.15010 A11 2.12139 0.00000 0.00000 0.00000 0.00000 2.12139 A12 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A13 2.21389 0.00000 0.00000 0.00000 0.00000 2.21389 A14 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A15 1.96929 0.00000 0.00000 0.00000 0.00000 1.96929 A16 1.87577 -0.00000 0.00000 0.00000 0.00000 1.87577 A17 1.90532 0.00000 0.00000 -0.00000 -0.00000 1.90532 A18 1.91694 -0.00000 0.00000 -0.00000 -0.00000 1.91694 A19 1.88243 -0.00000 0.00000 -0.00000 -0.00000 1.88243 A20 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83151 -0.00000 0.00000 -0.00000 -0.00000 1.83151 A22 1.95005 0.00000 0.00000 0.00000 0.00000 1.95005 A23 1.95484 -0.00000 0.00000 -0.00000 -0.00000 1.95484 A24 1.93445 0.00000 0.00000 0.00000 0.00000 1.93445 A25 1.93185 0.00000 0.00000 -0.00000 -0.00000 1.93185 A26 1.86273 -0.00000 0.00000 0.00000 0.00000 1.86273 A27 2.09774 0.00000 0.00000 0.00000 0.00000 2.09774 A28 2.12397 -0.00000 0.00000 0.00000 0.00000 2.12397 A29 2.06029 -0.00000 0.00000 -0.00000 -0.00000 2.06029 A30 2.07806 0.00000 0.00000 0.00000 0.00000 2.07806 A31 2.13356 -0.00000 0.00000 -0.00000 -0.00000 2.13356 A32 2.07014 -0.00000 0.00000 0.00000 0.00000 2.07014 A33 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 A34 2.08812 -0.00000 0.00000 -0.00000 -0.00000 2.08812 A35 2.12945 -0.00000 0.00000 -0.00000 -0.00000 2.12945 A36 2.06119 0.00000 0.00000 0.00000 0.00000 2.06119 A37 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A38 2.14890 0.00000 0.00000 0.00000 0.00000 2.14890 A39 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A40 2.05443 -0.00000 0.00000 -0.00000 -0.00000 2.05443 A41 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A42 2.13353 0.00000 0.00000 0.00000 0.00000 2.13353 A43 2.23851 0.00000 0.00000 -0.00000 -0.00000 2.23851 A44 2.03637 -0.00000 0.00000 -0.00000 -0.00000 2.03637 A45 2.00830 0.00000 0.00000 0.00000 0.00000 2.00830 A46 1.96065 -0.00000 0.00000 -0.00000 -0.00000 1.96065 A47 2.19303 0.00000 0.00000 -0.00000 -0.00000 2.19303 A48 2.12853 0.00000 0.00000 0.00000 0.00000 2.12853 A49 1.95123 -0.00000 0.00000 -0.00000 -0.00000 1.95123 A50 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A51 2.23295 0.00000 0.00000 -0.00000 -0.00000 2.23295 A52 1.99774 -0.00000 0.00000 0.00000 0.00000 1.99774 A53 2.09648 0.00000 0.00000 0.00000 0.00000 2.09649 A54 2.18893 -0.00000 0.00000 -0.00000 -0.00000 2.18892 A55 2.12300 -0.00000 0.00000 -0.00000 -0.00000 2.12300 A56 2.08391 -0.00000 0.00000 0.00000 0.00000 2.08391 A57 2.07627 0.00000 0.00000 0.00000 0.00000 2.07627 A58 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A59 2.10678 -0.00000 0.00000 -0.00000 -0.00000 2.10678 A60 2.06896 0.00000 0.00000 0.00000 0.00000 2.06896 A61 2.09131 0.00000 0.00000 -0.00000 -0.00000 2.09131 A62 2.09896 -0.00000 0.00000 0.00000 0.00000 2.09896 A63 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A64 2.09254 -0.00000 0.00000 0.00000 0.00000 2.09254 A65 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A66 2.09638 0.00000 0.00000 -0.00000 -0.00000 2.09638 A67 2.09134 0.00000 0.00000 -0.00000 -0.00000 2.09134 A68 2.09236 0.00000 0.00000 0.00000 0.00000 2.09236 A69 2.09948 -0.00000 0.00000 0.00000 0.00000 2.09948 A70 2.10748 -0.00000 0.00000 -0.00000 -0.00000 2.10748 A71 2.07876 -0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09695 0.00000 0.00000 0.00000 0.00000 2.09695 A73 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 A74 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 -0.00602 -0.00000 0.00000 -0.00000 -0.00000 -0.00602 D2 3.08842 -0.00000 0.00000 -0.00000 -0.00000 3.08842 D3 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D4 3.13569 0.00000 0.00000 -0.00001 -0.00001 3.13569 D5 -2.91169 0.00000 0.00000 -0.00000 -0.00000 -2.91169 D6 -0.81427 0.00000 0.00000 -0.00000 -0.00000 -0.81427 D7 1.27462 -0.00000 0.00000 -0.00000 -0.00000 1.27462 D8 0.00246 0.00000 0.00000 0.00000 0.00000 0.00246 D9 3.13691 0.00000 0.00000 0.00000 0.00000 3.13691 D10 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D11 3.13638 -0.00000 0.00000 0.00000 0.00000 3.13638 D12 -0.00305 -0.00000 0.00000 -0.00000 -0.00000 -0.00305 D13 -3.12037 -0.00000 0.00000 -0.00000 -0.00000 -3.12037 D14 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D15 -3.13423 0.00000 0.00000 0.00000 0.00000 -3.13423 D16 0.00488 0.00000 0.00000 0.00000 0.00000 0.00488 D17 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13584 D18 3.11951 0.00000 0.00000 0.00000 0.00000 3.11951 D19 -0.02122 0.00000 0.00000 0.00000 0.00000 -0.02122 D20 1.79383 0.00000 0.00000 -0.00000 -0.00000 1.79383 D21 -0.32202 -0.00000 0.00000 -0.00000 -0.00000 -0.32202 D22 -2.39664 0.00000 0.00000 -0.00000 -0.00000 -2.39665 D23 -1.31812 0.00000 0.00000 -0.00000 -0.00000 -1.31812 D24 2.84923 0.00000 0.00000 -0.00000 -0.00000 2.84922 D25 0.77460 0.00000 0.00000 -0.00000 -0.00000 0.77459 D26 0.01027 0.00000 0.00000 0.00000 0.00000 0.01027 D27 -3.08617 0.00000 0.00000 0.00000 0.00000 -3.08616 D28 -0.01023 0.00000 0.00000 -0.00000 -0.00000 -0.01023 D29 3.14007 -0.00000 0.00000 0.00000 0.00000 3.14007 D30 1.12698 0.00000 0.00000 -0.00000 -0.00000 1.12698 D31 -0.98077 -0.00000 0.00000 -0.00000 -0.00000 -0.98077 D32 -3.04412 0.00000 0.00000 -0.00000 -0.00000 -3.04412 D33 -3.06391 0.00000 0.00000 -0.00000 -0.00000 -3.06391 D34 1.11153 -0.00000 0.00000 -0.00000 -0.00000 1.11153 D35 -0.95182 0.00000 0.00000 -0.00000 -0.00000 -0.95182 D36 -0.97886 0.00000 0.00000 -0.00000 -0.00000 -0.97886 D37 -3.08660 -0.00000 0.00000 -0.00000 -0.00000 -3.08661 D38 1.13323 -0.00000 0.00000 -0.00000 -0.00000 1.13323 D39 -0.04262 -0.00000 0.00000 -0.00000 -0.00000 -0.04262 D40 -3.13073 -0.00000 0.00000 -0.00000 -0.00000 -3.13073 D41 1.99336 -0.00000 0.00000 -0.00000 -0.00000 1.99336 D42 -1.09475 -0.00000 0.00000 -0.00000 -0.00000 -1.09475 D43 -2.18495 0.00000 0.00000 -0.00000 -0.00000 -2.18495 D44 1.01012 0.00000 0.00000 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-3.11672 -0.00000 0.00000 -0.00000 -0.00000 -3.11672 D64 0.08234 0.00000 0.00000 -0.00000 -0.00000 0.08234 D65 0.08084 -0.00000 0.00000 -0.00000 -0.00000 0.08084 D66 -3.00328 0.00000 0.00000 0.00000 0.00000 -3.00328 D67 -0.03725 -0.00000 0.00000 -0.00000 -0.00000 -0.03725 D68 3.04414 -0.00000 0.00000 -0.00000 -0.00000 3.04414 D69 3.06315 -0.00000 0.00000 -0.00000 -0.00000 3.06315 D70 -0.03445 0.00000 0.00000 0.00000 0.00000 -0.03445 D71 0.06706 0.00000 0.00000 -0.00000 -0.00000 0.06706 D72 -3.12594 0.00000 0.00000 -0.00000 -0.00000 -3.12595 D73 -3.07792 0.00000 0.00000 0.00000 0.00000 -3.07792 D74 0.01226 0.00000 0.00000 -0.00000 -0.00000 0.01226 D75 0.00547 -0.00000 0.00000 0.00000 0.00000 0.00548 D76 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13782 D77 -3.12928 -0.00000 0.00000 0.00001 0.00001 -3.12927 D78 0.00307 0.00000 0.00000 0.00000 0.00000 0.00308 D79 -3.09175 0.00000 0.00000 0.00006 0.00006 -3.09169 D80 0.04992 0.00000 0.00000 0.00006 0.00006 0.04998 D81 0.05957 0.00000 0.00000 0.00006 0.00006 0.05963 D82 -3.08195 0.00000 0.00000 0.00006 0.00006 -3.08189 D83 -3.13937 -0.00000 0.00000 0.00000 0.00000 -3.13937 D84 0.00661 0.00000 0.00000 0.00001 0.00001 0.00662 D85 0.00214 -0.00000 0.00000 0.00000 0.00000 0.00215 D86 -3.13506 0.00000 0.00000 0.00001 0.00001 -3.13505 D87 3.13957 -0.00000 0.00000 -0.00000 -0.00000 3.13957 D88 -0.00101 0.00000 0.00000 -0.00000 -0.00000 -0.00101 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14066 0.00000 0.00000 -0.00000 -0.00000 3.14066 D91 -0.00078 0.00000 0.00000 -0.00000 -0.00000 -0.00078 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13652 -0.00000 0.00000 -0.00000 -0.00000 3.13651 D94 -0.00356 -0.00000 0.00000 -0.00000 -0.00000 -0.00356 D95 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D96 3.14135 -0.00000 0.00000 -0.00000 -0.00000 3.14135 D97 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D102 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D103 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D104 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D105 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D106 -0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00013 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000224 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-5.570699D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177613 5.328343 7.730247 2 9 0 -0.351824 7.442112 1.383778 3 9 0 2.912147 10.178842 4.807697 4 8 0 2.683861 5.922122 5.015411 5 1 0 1.734415 5.731508 4.979353 6 7 0 5.246110 6.056344 1.648418 7 7 0 4.962585 8.134904 2.518947 8 7 0 4.760848 7.181985 3.473494 9 7 0 1.861767 7.714353 8.756434 10 7 0 -0.063354 9.165116 15.992896 11 6 0 5.249181 7.407028 1.450838 12 6 0 4.931711 5.954984 2.930081 13 6 0 4.389698 7.547468 4.825796 14 6 0 2.874739 7.325532 5.118169 15 6 0 1.984257 8.111856 4.085710 16 6 0 1.175502 7.414730 3.177888 17 6 0 0.427409 8.131816 2.251004 18 6 0 0.409467 9.531284 2.235368 19 6 0 1.239828 10.203245 3.113961 20 6 0 2.018546 9.507371 3.998761 21 6 0 2.520150 7.837871 6.465464 22 6 0 2.179867 7.114027 7.595820 23 6 0 1.752070 5.487049 9.368330 24 6 0 1.629445 6.833424 9.747027 25 6 0 1.268044 7.313257 11.095294 26 6 0 1.076573 6.424846 12.167179 27 6 0 0.734214 6.896442 13.427731 28 6 0 0.577357 8.276726 13.638580 29 6 0 0.768400 9.174216 12.573799 30 6 0 1.110213 8.692436 11.317694 31 6 0 0.223865 8.767284 14.937683 32 1 0 5.474349 7.865367 0.497653 33 1 0 4.817052 5.044226 3.498569 34 1 0 1.152287 6.333189 3.137445 35 1 0 -0.292552 10.037721 1.574908 36 1 0 2.521374 8.914363 6.592579 37 1 0 1.604442 4.608672 9.980239 38 1 0 1.196924 5.356331 12.028927 39 1 0 0.589074 6.204104 14.249204 40 1 0 0.647772 10.239310 12.736794 41 1 0 1.258113 9.379396 10.493280 42 1 0 4.641741 8.596388 4.961334 43 1 0 4.959721 6.938409 5.531216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.151485 0.000000 3 F 5.710357 5.465017 0.000000 4 O 2.824746 4.971370 4.267895 0.000000 5 H 2.815383 4.495189 4.603835 0.969062 0.000000 6 N 6.850862 5.772976 5.694156 4.233176 4.851046 7 N 6.541445 5.478276 3.690576 4.039966 4.717096 8 N 5.313101 5.529376 3.765494 2.877263 3.678423 9 N 2.616460 7.702608 4.771743 4.228851 4.267814 10 N 9.381585 14.713201 11.618516 11.771549 11.675605 11 C 7.292904 5.601516 4.940970 4.635947 5.254652 12 C 5.569500 5.702486 5.044309 3.066351 3.804229 13 C 4.272431 5.860087 3.017882 2.363807 3.220531 14 C 3.361205 4.936595 2.870395 1.420054 1.964821 15 C 4.589987 3.634043 2.377956 2.479663 2.554815 16 C 5.106976 2.356333 3.648633 2.807048 2.528023 17 C 6.398810 1.354613 4.111072 4.197174 3.861817 18 C 7.140361 2.381052 3.646864 5.091912 4.870651 19 C 6.778953 3.626396 2.380333 4.901914 4.870394 20 C 5.604781 4.089265 1.379772 3.785530 3.911450 21 C 2.831032 5.850504 2.895168 2.408226 2.694935 22 C 1.790739 6.716142 4.207488 2.886721 2.992605 23 C 1.699879 8.485382 6.645154 4.472742 4.395815 24 C 2.575492 8.616256 6.101978 4.932591 4.894482 25 C 4.011327 9.846529 7.102713 6.395683 6.334364 26 C 4.701167 10.925058 8.463084 7.347373 7.251090 27 C 6.083063 12.105125 9.477475 8.690083 8.586767 28 C 6.794276 12.318285 9.330263 9.183712 9.099403 29 C 6.343234 11.378561 8.118945 8.448333 8.394107 30 C 5.032519 10.118476 6.916389 7.061854 7.023624 31 C 8.221349 13.630695 10.575253 10.611221 10.519793 32 H 8.343583 5.908354 5.522094 5.654482 6.214990 33 H 4.995444 6.077786 5.630875 2.760800 3.488228 34 H 4.811948 2.562695 4.547076 2.457937 2.023245 35 H 8.134381 2.603311 4.554222 6.134676 5.851693 36 H 3.777830 6.128164 2.222030 3.386350 3.654089 37 H 2.430826 9.260373 7.713110 5.247838 5.127037 38 H 4.409215 10.957568 8.851258 7.191696 7.079982 39 H 6.766626 12.959057 10.504155 9.472623 9.352288 40 H 7.177990 11.735182 8.246311 9.077639 9.037642 41 H 4.989075 9.451349 5.975015 6.632688 6.628525 42 H 4.941551 6.250356 2.349311 3.314803 4.081716 43 H 3.894634 6.757771 3.900826 2.545277 3.487658 6 7 8 9 10 6 N 0.000000 7 N 2.271260 0.000000 8 N 2.198510 1.363786 0.000000 9 N 8.045289 6.978408 6.049591 0.000000 10 N 15.608296 14.417652 13.562491 7.627396 0.000000 11 C 1.365062 1.323933 2.092905 8.058583 15.581571 12 C 1.323549 2.218567 1.352783 6.816621 14.348963 13 C 3.612842 2.448435 1.449156 4.676345 12.130563 14 C 4.390149 3.430764 2.506586 3.796613 11.413858 15 C 4.561272 3.365370 2.991476 4.689209 12.127784 16 C 4.555694 3.910864 3.605033 5.628580 12.993191 17 C 5.281153 4.543086 4.601669 6.674750 13.789421 18 C 5.984383 4.770868 5.097714 6.923491 13.770519 19 C 5.949362 4.300116 4.653478 6.198298 12.986260 20 C 5.277393 3.569437 3.633669 5.086743 12.178288 21 C 5.814519 4.650669 3.795103 2.386895 9.960322 22 C 6.774373 5.878805 4.864120 1.344843 8.930279 23 C 8.492906 8.014523 6.831885 2.312430 7.791586 24 C 8.903459 8.065285 7.020285 1.345839 6.878462 25 C 10.327067 9.374351 8.385032 2.446150 5.402639 26 C 11.321005 10.541051 9.472450 3.729951 4.841965 27 C 12.641803 11.764968 10.741609 4.874563 3.516115 28 C 13.057234 11.953936 11.046676 5.079500 2.596642 29 C 12.212083 10.944012 10.135294 4.230712 3.518824 30 C 10.842026 9.621307 8.782943 2.842803 4.843366 31 C 14.462943 13.307155 12.430810 6.480681 1.163718 32 H 2.156135 2.102423 3.135558 9.015599 16.506303 33 H 2.152099 3.245478 2.138645 6.596093 14.032402 34 H 4.365001 4.259941 3.722244 5.829582 13.219690 35 H 6.821550 5.668191 6.107103 7.849424 14.446188 36 H 6.327494 4.812644 4.212490 2.560737 9.752418 37 H 9.207428 8.909675 7.676104 3.348009 7.726239 38 H 11.164268 10.599075 9.446163 4.087969 5.639876 39 H 13.434643 12.667065 11.596374 5.837047 3.497673 40 H 12.711963 11.289399 10.586471 4.867490 3.501684 41 H 10.255651 8.880420 8.147096 2.480605 5.660208 42 H 4.218116 2.506225 2.056305 4.786337 12.006528 43 H 3.992014 3.241199 2.081610 4.538881 11.816778 11 12 13 14 15 11 C 0.000000 12 C 2.096994 0.000000 13 C 3.485510 2.534466 0.000000 14 C 4.369661 3.301100 1.558794 0.000000 15 C 4.254299 3.830804 2.579226 1.573923 0.000000 16 C 4.424662 4.037496 3.614454 2.580707 1.401502 17 C 4.941161 5.048612 4.761381 3.854886 2.406308 18 C 5.343294 5.807172 5.146658 4.387875 2.813984 19 C 5.163305 5.631300 4.461526 3.869239 2.423299 20 C 4.619563 4.716785 3.185526 2.597415 1.398642 21 C 5.725358 4.675449 2.503609 1.484396 2.454685 22 C 6.875126 5.539418 3.569910 2.581925 3.654422 23 C 8.865821 7.195840 5.642430 4.764900 5.903354 24 C 9.069635 7.625442 5.687475 4.818636 5.814705 25 C 10.434260 9.051964 7.007580 6.189317 7.091191 26 C 11.541894 10.020321 8.132218 7.330292 8.305422 27 C 12.809824 11.344865 9.369081 8.591553 9.503326 28 C 13.081414 11.790795 9.629690 8.875818 9.657323 29 C 12.121082 10.986260 8.705840 7.964968 8.640288 30 C 10.776743 9.615068 7.362792 6.589089 7.307710 31 C 14.456801 13.200581 11.004198 10.272714 11.013350 32 H 1.081359 3.140180 4.473294 5.329030 5.011552 33 H 3.156386 1.079724 2.865377 3.405884 4.216612 34 H 4.558763 3.803957 3.847835 2.806217 2.180605 35 H 6.135695 6.767434 6.220378 5.471965 3.898326 36 H 6.012528 5.289757 2.912140 2.196164 2.686429 37 H 9.688426 7.911257 6.554574 5.712680 6.867462 38 H 11.511825 9.853730 8.178017 7.379118 8.444377 39 H 13.673398 12.126133 10.249390 9.479329 10.434686 40 H 12.512698 11.527324 9.155977 8.455350 9.008525 41 H 10.078920 9.078761 6.729276 5.976927 6.571979 42 H 3.755948 3.344710 1.087258 2.182194 2.839667 43 H 4.117387 2.780973 1.092472 2.160468 3.509964 16 17 18 19 20 16 C 0.000000 17 C 1.390312 0.000000 18 C 2.440278 1.399671 0.000000 19 C 2.789989 2.386533 1.383097 0.000000 20 C 2.400771 2.734689 2.387313 1.368763 0.000000 21 C 3.577049 4.714620 5.021588 4.297300 3.020507 22 C 4.540627 5.716123 6.141001 5.523948 4.323535 23 C 6.509220 7.707518 8.308884 7.849970 6.713141 24 C 6.610413 7.702017 8.074145 7.450172 6.351689 25 C 7.918596 8.921781 9.173608 8.488492 7.465800 26 C 9.044169 10.082940 10.427648 9.811407 8.781362 27 C 10.272421 11.248978 11.502906 10.842714 9.867722 28 C 10.513177 11.389486 11.473245 10.719980 9.824339 29 C 9.567897 10.380894 10.350820 9.527312 8.672089 30 C 8.239735 9.109631 9.147860 8.342696 7.419971 31 C 11.875512 12.704215 12.726623 11.953851 11.109843 32 H 5.085944 5.349471 5.607849 5.499264 5.186185 33 H 4.356951 5.509864 6.415308 6.289669 5.291644 34 H 1.082547 2.132202 3.404899 3.871118 3.401133 35 H 3.406583 2.146608 1.088814 2.178135 3.390798 36 H 3.964893 4.883271 4.881191 3.924839 2.707838 37 H 7.370884 8.575489 9.254356 8.864421 7.742533 38 H 9.087263 10.193294 10.675398 10.147464 9.076880 39 H 11.152737 12.153149 12.467343 11.849483 10.864003 40 H 9.981454 10.697752 10.527965 9.641097 8.875133 41 H 7.575070 8.377448 8.302794 7.425188 6.540139 42 H 4.073304 5.032128 5.120261 4.191395 2.938978 43 H 4.481668 5.720652 6.187926 5.508164 4.195056 21 22 23 24 25 21 C 0.000000 22 C 1.384719 0.000000 23 C 3.813520 2.443738 0.000000 24 C 3.545550 2.238167 1.403985 0.000000 25 C 4.824760 3.621799 2.559633 1.476033 0.000000 26 C 6.048975 4.752846 3.028088 2.515897 1.405301 27 C 7.249070 6.012357 4.416012 3.788534 2.428780 28 C 7.444504 6.358841 5.234242 4.281845 2.805999 29 C 6.493550 5.569281 4.983758 3.769794 2.428742 30 C 5.124679 4.181851 3.806115 2.488478 1.405883 31 C 8.826960 7.775741 6.641766 5.714751 4.238922 32 H 6.659041 7.861432 9.909625 10.069713 11.415245 33 H 4.677893 5.293987 6.636588 7.239151 8.686437 34 H 3.900107 4.641416 6.316614 6.645637 8.018809 35 H 6.055425 7.135280 9.253460 8.985829 10.024765 36 H 1.083971 2.089097 4.476952 3.882832 4.940528 37 H 4.860029 3.506190 1.080635 2.237081 2.944705 38 H 6.233866 4.869097 2.721039 2.752443 2.169398 39 H 8.184428 6.901167 5.068497 4.663477 3.411506 40 H 6.971534 6.208408 5.928745 4.637074 3.411898 41 H 4.493588 3.791675 4.081651 2.678947 2.152080 42 H 2.709041 3.898555 6.118806 5.923244 7.117142 43 H 2.762853 3.467134 5.207582 5.373530 6.687896 26 27 28 29 30 26 C 0.000000 27 C 1.388742 0.000000 28 C 2.417374 1.405078 0.000000 29 C 2.796309 2.432822 1.405613 0.000000 30 C 2.421718 2.796288 2.417285 1.388073 0.000000 31 C 3.726905 2.457735 1.432924 2.459687 3.727672 32 H 12.553620 13.805601 14.029745 13.026601 11.696282 33 H 9.541598 10.894427 11.456174 10.761422 9.390890 34 H 9.030517 10.314166 10.694940 9.862230 8.513771 35 H 11.274909 12.304930 12.222522 11.083630 9.934758 36 H 6.273859 7.347466 7.337024 6.238224 4.936329 37 H 2.891339 4.228048 5.281381 5.316926 4.325526 38 H 1.084123 2.131360 3.391689 3.880305 3.412180 39 H 2.149701 1.084074 2.160731 3.414778 3.880353 40 H 3.880524 3.414621 2.160999 1.084225 2.149539 41 H 3.400626 3.879501 3.401797 2.147202 1.083257 42 H 8.327677 9.478315 9.587284 8.560740 7.272154 43 H 7.705750 8.956094 9.312656 8.494938 7.167890 31 32 33 34 35 31 C 0.000000 32 H 15.391410 0.000000 33 H 12.876796 4.170896 0.000000 34 H 12.084387 5.291153 3.901582 0.000000 35 H 13.432961 6.255937 7.398886 4.272311 0.000000 36 H 8.656844 6.853362 5.460860 4.524910 5.861496 37 H 6.616366 10.747171 7.247249 7.071226 10.184436 38 H 4.587190 12.552366 9.271987 8.945093 11.550777 39 H 2.679044 14.687780 11.610223 11.126773 13.270707 40 H 2.681505 13.368921 11.389320 10.375926 11.203239 41 H 4.604027 10.953607 8.965809 7.962342 9.076085 42 H 10.912120 4.599139 3.845552 4.541468 6.155695 43 H 10.689001 5.144011 2.782075 4.537950 7.269421 36 37 38 39 40 36 H 0.000000 37 H 5.554815 0.000000 38 H 6.630809 2.218600 0.000000 39 H 8.348844 4.669094 2.453127 0.000000 40 H 6.558754 6.341758 4.964487 4.309724 0.000000 41 H 4.126446 4.810713 4.306623 4.963573 2.478976 42 H 2.694072 7.093410 8.503857 10.412092 8.894311 43 H 3.313068 6.039816 7.673451 9.779830 9.022705 41 42 43 41 H 0.000000 42 H 6.531804 0.000000 43 H 6.654502 1.781788 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): 0.3098987 0.0577927 0.0546318 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 2787.4044831062 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-56841.chk" B after Tr= -0.000051 0.000029 -0.000016 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 3.66D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2114 1797. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1969 1862. Error on total polarization charges = 0.00847 SCF Done: E(RB3LYP) = -1754.74508033 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 -0.000000098 -0.000000061 -0.000000172 2 9 -0.000000661 0.000000625 0.000000282 3 9 0.000000000 0.000000121 0.000000156 4 8 -0.000000375 0.000000111 -0.000000210 5 1 -0.000000389 0.000000175 -0.000000088 6 7 -0.000000762 0.000000127 -0.000000497 7 7 -0.000000465 0.000000111 -0.000000263 8 7 -0.000000447 0.000000051 -0.000000392 9 7 0.000000216 -0.000000097 0.000000021 10 7 0.000001211 -0.000000488 0.000000378 11 6 -0.000000668 0.000000116 -0.000000335 12 6 -0.000000601 0.000000054 -0.000000447 13 6 -0.000000278 -0.000000036 -0.000000287 14 6 -0.000000200 0.000000082 -0.000000117 15 6 -0.000000292 0.000000164 0.000000077 16 6 -0.000000433 0.000000364 0.000000126 17 6 -0.000000501 0.000000524 0.000000250 18 6 -0.000000391 0.000000518 0.000000379 19 6 -0.000000260 0.000000368 0.000000265 20 6 -0.000000179 0.000000201 0.000000106 21 6 -0.000000042 0.000000033 -0.000000038 22 6 0.000000026 -0.000000080 0.000000013 23 6 0.000000113 -0.000000148 -0.000000121 24 6 0.000000310 -0.000000179 0.000000016 25 6 0.000000455 -0.000000233 0.000000077 26 6 0.000000519 -0.000000309 0.000000042 27 6 0.000000691 -0.000000364 0.000000118 28 6 0.000000851 -0.000000367 0.000000256 29 6 0.000000826 -0.000000301 0.000000293 30 6 0.000000622 -0.000000236 0.000000197 31 6 0.000001051 -0.000000436 0.000000314 32 1 -0.000000737 0.000000194 -0.000000363 33 1 -0.000000624 0.000000017 -0.000000502 34 1 -0.000000555 0.000000365 0.000000034 35 1 -0.000000408 0.000000602 0.000000483 36 1 0.000000076 -0.000000002 0.000000065 37 1 0.000000104 -0.000000179 -0.000000165 38 1 0.000000397 -0.000000298 -0.000000052 39 1 0.000000742 -0.000000415 0.000000078 40 1 0.000000925 -0.000000300 0.000000378 41 1 0.000000589 -0.000000189 0.000000243 42 1 -0.000000147 -0.000000070 -0.000000222 43 1 -0.000000210 -0.000000137 -0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001211 RMS 0.000000380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000074 RMS 0.000000018 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 32 DE= 3.91D-11 DEPred=-5.57D-12 R=-7.02D+00 Trust test=-7.02D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00070 0.00360 0.00443 0.00567 0.00910 Eigenvalues --- 0.01236 0.01470 0.01478 0.01627 0.01733 Eigenvalues --- 0.01758 0.01771 0.01948 0.02013 0.02018 Eigenvalues --- 0.02021 0.02083 0.02088 0.02098 0.02127 Eigenvalues --- 0.02131 0.02149 0.02159 0.02166 0.02219 Eigenvalues --- 0.02245 0.02294 0.02348 0.02425 0.02448 Eigenvalues --- 0.02479 0.03696 0.04634 0.04878 0.05510 Eigenvalues --- 0.05579 0.06396 0.06439 0.07267 0.07665 Eigenvalues --- 0.07799 0.08140 0.09476 0.12464 0.12993 Eigenvalues --- 0.15386 0.15473 0.15798 0.15982 0.15992 Eigenvalues --- 0.15998 0.16004 0.16006 0.16025 0.16102 Eigenvalues --- 0.16229 0.17233 0.19216 0.19819 0.22037 Eigenvalues --- 0.22537 0.22870 0.23096 0.23649 0.23805 Eigenvalues --- 0.24015 0.24038 0.24365 0.24849 0.24945 Eigenvalues --- 0.25058 0.25122 0.25318 0.25704 0.25796 Eigenvalues --- 0.26585 0.27644 0.30960 0.32848 0.33516 Eigenvalues --- 0.34411 0.34661 0.35015 0.35120 0.35296 Eigenvalues --- 0.35381 0.35397 0.35498 0.35579 0.35681 Eigenvalues --- 0.35895 0.35951 0.36332 0.37028 0.38788 Eigenvalues --- 0.39199 0.39894 0.40706 0.41314 0.41913 Eigenvalues --- 0.42545 0.43413 0.44246 0.44814 0.45023 Eigenvalues --- 0.45324 0.45915 0.46084 0.46154 0.48126 Eigenvalues --- 0.48358 0.49654 0.50446 0.50652 0.50938 Eigenvalues --- 0.52317 0.52996 0.53735 0.54961 0.55328 Eigenvalues --- 0.58737 0.64733 1.25707 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-7.88581861D-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: 0.41078 0.58922 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002180 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 3.38401 -0.00000 -0.00000 0.00000 -0.00000 3.38401 R2 3.21231 -0.00000 -0.00000 0.00000 0.00000 3.21231 R3 2.55985 0.00000 0.00000 -0.00000 -0.00000 2.55985 R4 2.60739 0.00000 -0.00000 0.00000 -0.00000 2.60739 R5 1.83126 0.00000 0.00000 -0.00000 -0.00000 1.83126 R6 2.68351 -0.00000 0.00000 -0.00000 -0.00000 2.68351 R7 2.57959 -0.00000 -0.00000 0.00000 -0.00000 2.57959 R8 2.50114 -0.00000 0.00000 -0.00000 0.00000 2.50114 R9 2.57718 -0.00000 -0.00000 -0.00000 -0.00000 2.57718 R10 2.50187 -0.00000 0.00000 -0.00000 0.00000 2.50187 R11 2.55639 0.00000 -0.00000 0.00000 -0.00000 2.55639 R12 2.73851 -0.00000 0.00000 -0.00000 0.00000 2.73851 R13 2.54139 -0.00000 -0.00000 -0.00000 -0.00000 2.54139 R14 2.54327 0.00000 0.00000 0.00000 0.00000 2.54327 R15 2.19911 -0.00000 -0.00000 0.00000 0.00000 2.19911 R16 2.04347 -0.00000 -0.00000 -0.00000 -0.00000 2.04347 R17 2.04038 0.00000 -0.00000 0.00000 0.00000 2.04038 R18 2.94569 -0.00000 -0.00000 -0.00000 -0.00000 2.94569 R19 2.05462 -0.00000 0.00000 -0.00000 -0.00000 2.05462 R20 2.06447 0.00000 0.00000 -0.00000 0.00000 2.06447 R21 2.97428 -0.00000 -0.00000 0.00000 0.00000 2.97428 R22 2.80510 0.00000 -0.00000 -0.00000 -0.00000 2.80510 R23 2.64846 -0.00000 0.00000 -0.00000 -0.00000 2.64846 R24 2.64305 0.00000 -0.00000 0.00000 0.00000 2.64305 R25 2.62731 0.00000 0.00000 -0.00000 -0.00000 2.62731 R26 2.04572 0.00000 0.00000 -0.00000 0.00000 2.04572 R27 2.64499 -0.00000 0.00000 -0.00000 0.00000 2.64499 R28 2.61367 -0.00000 0.00000 -0.00000 -0.00000 2.61367 R29 2.05756 -0.00000 0.00000 -0.00000 -0.00000 2.05756 R30 2.58659 0.00000 0.00000 -0.00000 0.00000 2.58659 R31 2.61674 0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 -0.00081 D96 3.14135 0.00000 0.00000 -0.00000 0.00000 3.14135 D97 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D98 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00100 0.00000 -0.00000 -0.00000 -0.00000 0.00100 D100 -3.14110 0.00000 -0.00000 0.00000 -0.00000 -3.14110 D101 -3.14115 0.00000 0.00000 -0.00000 0.00000 -3.14115 D102 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00039 -0.00000 -0.00000 0.00000 -0.00000 0.00039 D104 3.14096 -0.00000 -0.00000 -0.00000 -0.00000 3.14096 D105 -3.14069 -0.00000 -0.00000 0.00000 -0.00000 -3.14069 D106 -0.00013 0.00000 -0.00000 -0.00000 -0.00000 -0.00013 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-7.533312D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177624 5.328342 7.730249 2 9 0 -0.351828 7.442096 1.383786 3 9 0 2.912139 10.178842 4.807695 4 8 0 2.683872 5.922121 5.015413 5 1 0 1.734426 5.731503 4.979356 6 7 0 5.246112 6.056354 1.648414 7 7 0 4.962581 8.134913 2.518943 8 7 0 4.760850 7.181993 3.473490 9 7 0 1.861770 7.714352 8.756435 10 7 0 -0.063360 9.165120 15.992892 11 6 0 5.249177 7.407038 1.450833 12 6 0 4.931716 5.954993 2.930078 13 6 0 4.389701 7.547474 4.825794 14 6 0 2.874743 7.325532 5.118169 15 6 0 1.984256 8.111852 4.085712 16 6 0 1.175501 7.414722 3.177893 17 6 0 0.427404 8.131803 2.251010 18 6 0 0.409455 9.531272 2.235373 19 6 0 1.239816 10.203237 3.113963 20 6 0 2.018539 9.507367 3.998762 21 6 0 2.520154 7.837871 6.465465 22 6 0 2.179873 7.114026 7.595821 23 6 0 1.752079 5.487048 9.368331 24 6 0 1.629448 6.833423 9.747027 25 6 0 1.268045 7.313257 11.095294 26 6 0 1.076534 6.424844 12.167170 27 6 0 0.734173 6.896441 13.427721 28 6 0 0.577354 8.276728 13.638579 29 6 0 0.768436 9.174220 12.573805 30 6 0 1.110250 8.692439 11.317701 31 6 0 0.223861 8.767287 14.937680 32 1 0 5.474341 7.865378 0.497648 33 1 0 4.817063 5.044234 3.498565 34 1 0 1.152291 6.333180 3.137450 35 1 0 -0.292568 10.037704 1.574915 36 1 0 2.521375 8.914362 6.592579 37 1 0 1.604456 4.608671 9.980241 38 1 0 1.196853 5.356326 12.028911 39 1 0 0.589003 6.204101 14.249188 40 1 0 0.647837 10.239317 12.736807 41 1 0 1.258180 9.379400 10.493294 42 1 0 4.641740 8.596396 4.961331 43 1 0 4.959728 6.938419 5.531212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.151481 0.000000 3 F 5.710357 5.465017 0.000000 4 O 2.824747 4.971369 4.267895 0.000000 5 H 2.815382 4.495188 4.603835 0.969062 0.000000 6 N 6.850864 5.772975 5.694155 4.233176 4.851046 7 N 6.541447 5.478277 3.690575 4.039966 4.717096 8 N 5.313104 5.529376 3.765493 2.877263 3.678423 9 N 2.616460 7.702603 4.771743 4.228852 4.267813 10 N 9.381585 14.713192 11.618514 11.771549 11.675604 11 C 7.292906 5.601517 4.940968 4.635947 5.254652 12 C 5.569503 5.702485 5.044308 3.066351 3.804228 13 C 4.272434 5.860087 3.017882 2.363807 3.220531 14 C 3.361206 4.936595 2.870395 1.420054 1.964821 15 C 4.589986 3.634043 2.377956 2.479663 2.554814 16 C 5.106973 2.356333 3.648633 2.807048 2.528022 17 C 6.398807 1.354613 4.111072 4.197174 3.861816 18 C 7.140357 2.381052 3.646864 5.091912 4.870651 19 C 6.778951 3.626396 2.380333 4.901914 4.870394 20 C 5.604780 4.089265 1.379772 3.785530 3.911449 21 C 2.831032 5.850503 2.895168 2.408226 2.694935 22 C 1.790738 6.716139 4.207488 2.886721 2.992605 23 C 1.699879 8.485376 6.645154 4.472742 4.395813 24 C 2.575492 8.616249 6.101977 4.932591 4.894480 25 C 4.011327 9.846521 7.102712 6.395684 6.334362 26 C 4.701168 10.925035 8.463085 7.347373 7.251083 27 C 6.083064 12.105103 9.477475 8.690083 8.586760 28 C 6.794277 12.318277 9.330261 9.183712 9.099402 29 C 6.343234 11.378567 8.118941 8.448333 8.394111 30 C 5.032519 10.118483 6.916385 7.061854 7.023628 31 C 8.221350 13.630686 10.575251 10.611221 10.519791 32 H 8.343585 5.908355 5.522092 5.654483 6.214990 33 H 4.995448 6.077784 5.630875 2.760800 3.488227 34 H 4.811945 2.562695 4.547076 2.457937 2.023244 35 H 8.134377 2.603311 4.554222 6.134676 5.851692 36 H 3.777830 6.128164 2.222030 3.386350 3.654089 37 H 2.430826 9.260367 7.713110 5.247838 5.127036 38 H 4.409217 10.957534 8.851261 7.191697 7.079970 39 H 6.766626 12.959026 10.504157 9.472623 9.352279 40 H 7.177990 11.735198 8.246305 9.077639 9.037649 41 H 4.989075 9.451371 5.975009 6.632689 6.628535 42 H 4.941553 6.250357 2.349310 3.314803 4.081716 43 H 3.894639 6.757771 3.900826 2.545276 3.487658 6 7 8 9 10 6 N 0.000000 7 N 2.271260 0.000000 8 N 2.198510 1.363786 0.000000 9 N 8.045290 6.978409 6.049593 0.000000 10 N 15.608298 14.417652 13.562493 7.627396 0.000000 11 C 1.365062 1.323933 2.092905 8.058584 15.581572 12 C 1.323549 2.218567 1.352783 6.816623 14.348966 13 C 3.612842 2.448435 1.449156 4.676347 12.130565 14 C 4.390149 3.430764 2.506586 3.796613 11.413857 15 C 4.561271 3.365370 2.991475 4.689207 12.127780 16 C 4.555693 3.910864 3.605033 5.628576 12.993186 17 C 5.281152 4.543086 4.601669 6.674745 13.789413 18 C 5.984382 4.770869 5.097714 6.923486 13.770510 19 C 5.949360 4.300116 4.653478 6.198295 12.986253 20 C 5.277391 3.569437 3.633668 5.086741 12.178284 21 C 5.814519 4.650668 3.795103 2.386895 9.960321 22 C 6.774375 5.878806 4.864121 1.344843 8.930279 23 C 8.492909 8.014526 6.831888 2.312430 7.791587 24 C 8.903462 8.065287 7.020288 1.345839 6.878462 25 C 10.327069 9.374353 8.385034 2.446150 5.402639 26 C 11.321016 10.541061 9.472461 3.729952 4.841965 27 C 12.641812 11.764977 10.741619 4.874563 3.516115 28 C 13.057236 11.953937 11.046678 5.079500 2.596642 29 C 12.212078 10.944006 10.135288 4.230711 3.518824 30 C 10.842021 9.621301 8.782936 2.842802 4.843366 31 C 14.462945 13.307156 12.430812 6.480680 1.163718 32 H 2.156135 2.102423 3.135558 9.015600 16.506303 33 H 2.152099 3.245478 2.138645 6.596095 14.032406 34 H 4.365001 4.259942 3.722245 5.829579 13.219685 35 H 6.821549 5.668192 6.107103 7.849419 14.446177 36 H 6.327494 4.812643 4.212489 2.560737 9.752416 37 H 9.207432 8.909678 7.676107 3.348009 7.726241 38 H 11.164285 10.599091 9.446182 4.087971 5.639875 39 H 13.434657 12.667077 11.596389 5.837048 3.497673 40 H 12.711954 11.289387 10.586460 4.867488 3.501684 41 H 10.255640 8.880406 8.147082 2.480602 5.660208 42 H 4.218116 2.506225 2.056305 4.786339 12.006530 43 H 3.992014 3.241199 2.081610 4.538884 11.816783 11 12 13 14 15 11 C 0.000000 12 C 2.096994 0.000000 13 C 3.485510 2.534466 0.000000 14 C 4.369661 3.301100 1.558794 0.000000 15 C 4.254299 3.830803 2.579226 1.573923 0.000000 16 C 4.424662 4.037496 3.614454 2.580707 1.401502 17 C 4.941161 5.048611 4.761382 3.854886 2.406308 18 C 5.343294 5.807171 5.146658 4.387875 2.813984 19 C 5.163304 5.631299 4.461526 3.869239 2.423299 20 C 4.619562 4.716784 3.185526 2.597415 1.398642 21 C 5.725357 4.675449 2.503609 1.484396 2.454685 22 C 6.875126 5.539419 3.569912 2.581926 3.654421 23 C 8.865824 7.195844 5.642433 4.764900 5.903352 24 C 9.069637 7.625445 5.687478 4.818637 5.814702 25 C 10.434262 9.051968 7.007583 6.189317 7.091188 26 C 11.541903 10.020332 8.132230 7.330293 8.305415 27 C 12.809833 11.344876 9.369092 8.591555 9.503319 28 C 13.081415 11.790798 9.629692 8.875818 9.657320 29 C 12.121076 10.986255 8.705834 7.964966 8.640288 30 C 10.776737 9.615063 7.362785 6.589087 7.307711 31 C 14.456802 13.200584 11.004200 10.272713 11.013347 32 H 1.081359 3.140180 4.473293 5.329030 5.011551 33 H 3.156386 1.079724 2.865377 3.405883 4.216611 34 H 4.558763 3.803956 3.847836 2.806217 2.180605 35 H 6.135695 6.767433 6.220379 5.471965 3.898326 36 H 6.012527 5.289757 2.912139 2.196164 2.686429 37 H 9.688429 7.911261 6.554577 5.712680 6.867459 38 H 11.511841 9.853749 8.178038 7.379122 8.444367 39 H 13.673411 12.126148 10.249405 9.479331 10.434677 40 H 12.512687 11.527315 9.155965 8.455347 9.008528 41 H 10.078908 9.078749 6.729260 5.976924 6.571984 42 H 3.755948 3.344710 1.087258 2.182194 2.839667 43 H 4.117387 2.780973 1.092472 2.160468 3.509964 16 17 18 19 20 16 C 0.000000 17 C 1.390312 0.000000 18 C 2.440278 1.399671 0.000000 19 C 2.789989 2.386533 1.383097 0.000000 20 C 2.400771 2.734689 2.387313 1.368763 0.000000 21 C 3.577049 4.714619 5.021587 4.297300 3.020507 22 C 4.540625 5.716120 6.140998 5.523946 4.323534 23 C 6.509216 7.707513 8.308879 7.849966 6.713139 24 C 6.610409 7.702012 8.074139 7.450168 6.351687 25 C 7.918592 8.921774 9.173601 8.488487 7.465797 26 C 9.044156 10.082921 10.427630 9.811394 8.781355 27 C 10.272408 11.248960 11.502888 10.842701 9.867715 28 C 10.513172 11.389478 11.473237 10.719973 9.824335 29 C 9.567900 10.380898 10.350823 9.527313 8.672088 30 C 8.239739 9.109637 9.147865 8.342698 7.419971 31 C 11.875506 12.704207 12.726615 11.953844 11.109839 32 H 5.085944 5.349471 5.607849 5.499263 5.186183 33 H 4.356949 5.509862 6.415307 6.289668 5.291643 34 H 1.082547 2.132202 3.404899 3.871118 3.401133 35 H 3.406583 2.146608 1.088814 2.178135 3.390798 36 H 3.964893 4.883271 4.881191 3.924838 2.707838 37 H 7.370879 8.575484 9.254351 8.864418 7.742531 38 H 9.087242 10.193266 10.675371 10.147447 9.076872 39 H 11.152719 12.153124 12.467319 11.849467 10.863994 40 H 9.981463 10.697763 10.527975 9.641102 8.875134 41 H 7.575084 8.377466 8.302810 7.425198 6.540143 42 H 4.073305 5.032128 5.120261 4.191395 2.938978 43 H 4.481668 5.720652 6.187926 5.508165 4.195056 21 22 23 24 25 21 C 0.000000 22 C 1.384719 0.000000 23 C 3.813520 2.443738 0.000000 24 C 3.545550 2.238167 1.403985 0.000000 25 C 4.824760 3.621799 2.559634 1.476033 0.000000 26 C 6.048977 4.752847 3.028088 2.515897 1.405301 27 C 7.249071 6.012358 4.416012 3.788534 2.428780 28 C 7.444503 6.358841 5.234243 4.281846 2.805999 29 C 6.493548 5.569280 4.983759 3.769794 2.428742 30 C 5.124677 4.181850 3.806116 2.488478 1.405883 31 C 8.826959 7.775741 6.641767 5.714751 4.238922 32 H 6.659041 7.861432 9.909627 10.069715 11.415247 33 H 4.677894 5.293988 6.636592 7.239155 8.686442 34 H 3.900106 4.641414 6.316610 6.645633 8.018804 35 H 6.055424 7.135277 9.253453 8.985822 10.024757 36 H 1.083971 2.089097 4.476952 3.882832 4.940528 37 H 4.860029 3.506190 1.080635 2.237081 2.944706 38 H 6.233869 4.869099 2.721038 2.752444 2.169398 39 H 8.184429 6.901168 5.068498 4.663477 3.411506 40 H 6.971531 6.208406 5.928746 4.637074 3.411898 41 H 4.493584 3.791673 4.081652 2.678947 2.152080 42 H 2.709041 3.898557 6.118810 5.923248 7.117145 43 H 2.762854 3.467137 5.207588 5.373535 6.687902 26 27 28 29 30 26 C 0.000000 27 C 1.388742 0.000000 28 C 2.417374 1.405078 0.000000 29 C 2.796309 2.432822 1.405613 0.000000 30 C 2.421718 2.796288 2.417285 1.388073 0.000000 31 C 3.726905 2.457735 1.432924 2.459687 3.727672 32 H 12.553628 13.805608 14.029745 13.026595 11.696276 33 H 9.541611 10.894438 11.456178 10.761419 9.390886 34 H 9.030503 10.314153 10.694935 9.862234 8.513776 35 H 11.274887 12.304908 12.222512 11.083634 9.934764 36 H 6.273861 7.347466 7.337023 6.238220 4.936325 37 H 2.891339 4.228049 5.281383 5.316929 4.325528 38 H 1.084123 2.131360 3.391689 3.880305 3.412179 39 H 2.149701 1.084074 2.160731 3.414778 3.880353 40 H 3.880524 3.414621 2.160999 1.084225 2.149539 41 H 3.400626 3.879501 3.401797 2.147202 1.083257 42 H 8.327691 9.478327 9.587286 8.560732 7.272145 43 H 7.705769 8.956111 9.312661 8.494931 7.167881 31 32 33 34 35 31 C 0.000000 32 H 15.391411 0.000000 33 H 12.876800 4.170896 0.000000 34 H 12.084382 5.291153 3.901581 0.000000 35 H 13.432951 6.255937 7.398885 4.272311 0.000000 36 H 8.656842 6.853361 5.460860 4.524910 5.861495 37 H 6.616368 10.747173 7.247253 7.071222 10.184430 38 H 4.587189 12.552381 9.272007 8.945072 11.550746 39 H 2.679044 14.687791 11.610239 11.126755 13.270678 40 H 2.681505 13.368910 11.389312 10.375935 11.203252 41 H 4.604027 10.953594 8.965799 7.962356 9.076105 42 H 10.912122 4.599139 3.845552 4.541469 6.155695 43 H 10.689005 5.144011 2.782075 4.537949 7.269421 36 37 38 39 40 36 H 0.000000 37 H 5.554815 0.000000 38 H 6.630814 2.218598 0.000000 39 H 8.348846 4.669094 2.453127 0.000000 40 H 6.558749 6.341762 4.964487 4.309724 0.000000 41 H 4.126439 4.810716 4.306624 4.963573 2.478976 42 H 2.694071 7.093413 8.503881 10.412110 8.894295 43 H 3.313068 6.039821 7.673482 9.779854 9.022690 41 42 43 41 H 0.000000 42 H 6.531783 0.000000 43 H 6.654480 1.781788 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): 0.3098986 0.0577927 0.0546318 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 2787.4045823665 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-56841.chk" B after Tr= 0.000030 -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 3.33D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1793 1283. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1010. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3373 2696. Error on total polarization charges = 0.00847 SCF Done: E(RB3LYP) = -1754.74508033 A.U. after 6 cycles NFock= 6 Conv=0.10D-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 -0.000000099 -0.000000068 -0.000000163 2 9 -0.000000659 0.000000633 0.000000290 3 9 -0.000000002 0.000000111 0.000000128 4 8 -0.000000367 0.000000096 -0.000000191 5 1 -0.000000390 0.000000181 -0.000000088 6 7 -0.000000749 0.000000129 -0.000000479 7 7 -0.000000463 0.000000093 -0.000000284 8 7 -0.000000447 0.000000032 -0.000000346 9 7 0.000000225 -0.000000119 0.000000053 10 7 0.000001212 -0.000000491 0.000000371 11 6 -0.000000665 0.000000140 -0.000000372 12 6 -0.000000615 0.000000054 -0.000000457 13 6 -0.000000261 -0.000000042 -0.000000267 14 6 -0.000000208 0.000000065 -0.000000106 15 6 -0.000000280 0.000000210 0.000000076 16 6 -0.000000463 0.000000367 0.000000092 17 6 -0.000000511 0.000000493 0.000000240 18 6 -0.000000382 0.000000497 0.000000355 19 6 -0.000000223 0.000000373 0.000000304 20 6 -0.000000205 0.000000226 0.000000133 21 6 -0.000000034 0.000000005 -0.000000033 22 6 0.000000029 -0.000000055 -0.000000016 23 6 0.000000109 -0.000000133 -0.000000109 24 6 0.000000279 -0.000000176 0.000000002 25 6 0.000000468 -0.000000240 0.000000084 26 6 0.000000526 -0.000000298 0.000000025 27 6 0.000000714 -0.000000390 0.000000109 28 6 0.000000858 -0.000000374 0.000000227 29 6 0.000000812 -0.000000287 0.000000260 30 6 0.000000617 -0.000000250 0.000000197 31 6 0.000001035 -0.000000413 0.000000372 32 1 -0.000000734 0.000000194 -0.000000370 33 1 -0.000000625 0.000000027 -0.000000502 34 1 -0.000000555 0.000000367 0.000000029 35 1 -0.000000422 0.000000609 0.000000474 36 1 0.000000079 0.000000001 0.000000058 37 1 0.000000107 -0.000000173 -0.000000164 38 1 0.000000412 -0.000000294 -0.000000050 39 1 0.000000747 -0.000000414 0.000000089 40 1 0.000000915 -0.000000299 0.000000381 41 1 0.000000577 -0.000000190 0.000000243 42 1 -0.000000146 -0.000000063 -0.000000221 43 1 -0.000000214 -0.000000133 -0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001212 RMS 0.000000379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000049 RMS 0.000000006 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 33 DE= -8.64D-12 DEPred=-7.53D-12 R= 1.15D+00 Trust test= 1.15D+00 RLast= 6.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00070 0.00363 0.00444 0.00571 0.00901 Eigenvalues --- 0.01228 0.01469 0.01477 0.01627 0.01734 Eigenvalues --- 0.01757 0.01773 0.01948 0.02013 0.02018 Eigenvalues --- 0.02019 0.02083 0.02088 0.02097 0.02127 Eigenvalues --- 0.02131 0.02150 0.02159 0.02166 0.02227 Eigenvalues --- 0.02249 0.02294 0.02350 0.02426 0.02448 Eigenvalues --- 0.02476 0.03704 0.04630 0.04882 0.05510 Eigenvalues --- 0.05592 0.06369 0.06408 0.07269 0.07656 Eigenvalues --- 0.07791 0.08141 0.09478 0.12426 0.12974 Eigenvalues --- 0.15388 0.15444 0.15798 0.15982 0.15992 Eigenvalues --- 0.15998 0.16004 0.16006 0.16027 0.16102 Eigenvalues --- 0.16228 0.17262 0.19205 0.19750 0.22036 Eigenvalues --- 0.22535 0.22875 0.23099 0.23645 0.23804 Eigenvalues --- 0.24015 0.24042 0.24370 0.24852 0.24944 Eigenvalues --- 0.25059 0.25125 0.25328 0.25727 0.25802 Eigenvalues --- 0.26579 0.27638 0.30974 0.32854 0.33512 Eigenvalues --- 0.34413 0.34661 0.35015 0.35120 0.35295 Eigenvalues --- 0.35381 0.35397 0.35497 0.35581 0.35681 Eigenvalues --- 0.35898 0.35952 0.36333 0.36987 0.38782 Eigenvalues --- 0.39215 0.39885 0.40673 0.41321 0.41915 Eigenvalues --- 0.42545 0.43399 0.44219 0.44840 0.45024 Eigenvalues --- 0.45357 0.45912 0.46088 0.46160 0.48115 Eigenvalues --- 0.48380 0.49669 0.50457 0.50644 0.50947 Eigenvalues --- 0.52318 0.53006 0.53733 0.54949 0.55251 Eigenvalues --- 0.58733 0.64744 1.25692 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-2.55400837D-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= 6.95265987D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38401 -0.00000 0.00000 -0.00000 -0.00000 3.38401 R2 3.21231 -0.00000 0.00000 -0.00000 -0.00000 3.21231 R3 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R4 2.60739 0.00000 0.00000 0.00000 0.00000 2.60739 R5 1.83126 0.00000 0.00000 0.00000 0.00000 1.83126 R6 2.68351 0.00000 0.00000 0.00000 0.00000 2.68351 R7 2.57959 0.00000 0.00000 -0.00000 -0.00000 2.57959 R8 2.50114 -0.00000 0.00000 0.00000 0.00000 2.50114 R9 2.57718 -0.00000 0.00000 -0.00000 -0.00000 2.57718 R10 2.50187 -0.00000 0.00000 -0.00000 -0.00000 2.50187 R11 2.55639 0.00000 0.00000 0.00000 0.00000 2.55639 R12 2.73851 0.00000 0.00000 0.00000 0.00000 2.73851 R13 2.54139 -0.00000 0.00000 0.00000 0.00000 2.54139 R14 2.54327 -0.00000 0.00000 -0.00000 -0.00000 2.54327 R15 2.19911 -0.00000 0.00000 -0.00000 -0.00000 2.19911 R16 2.04347 -0.00000 0.00000 -0.00000 -0.00000 2.04347 R17 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R18 2.94569 -0.00000 0.00000 -0.00000 -0.00000 2.94569 R19 2.05462 0.00000 0.00000 0.00000 0.00000 2.05462 R20 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R21 2.97428 -0.00000 0.00000 -0.00000 -0.00000 2.97428 R22 2.80510 0.00000 0.00000 0.00000 0.00000 2.80510 R23 2.64846 0.00000 0.00000 0.00000 0.00000 2.64846 R24 2.64305 0.00000 0.00000 0.00000 0.00000 2.64305 R25 2.62731 -0.00000 0.00000 -0.00000 -0.00000 2.62731 R26 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 R27 2.64499 0.00000 0.00000 -0.00000 -0.00000 2.64499 R28 2.61367 0.00000 0.00000 0.00000 0.00000 2.61367 R29 2.05756 0.00000 0.00000 -0.00000 -0.00000 2.05756 R30 2.58659 0.00000 0.00000 0.00000 0.00000 2.58659 R31 2.61674 0.00000 0.00000 0.00000 0.00000 2.61674 R32 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R33 2.65315 -0.00000 0.00000 -0.00000 -0.00000 2.65315 R34 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R35 2.78930 -0.00000 0.00000 -0.00000 -0.00000 2.78930 R36 2.65563 -0.00000 0.00000 -0.00000 -0.00000 2.65563 R37 2.65673 -0.00000 0.00000 -0.00000 -0.00000 2.65673 R38 2.62434 0.00000 0.00000 0.00000 0.00000 2.62434 R39 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R40 2.65521 0.00000 0.00000 0.00000 0.00000 2.65521 R41 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R42 2.65622 0.00000 0.00000 0.00000 0.00000 2.65622 R43 2.70783 0.00000 0.00000 0.00000 0.00000 2.70783 R44 2.62308 0.00000 0.00000 0.00000 0.00000 2.62308 R45 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R46 2.04706 -0.00000 0.00000 -0.00000 -0.00000 2.04706 A1 1.55035 -0.00000 0.00000 -0.00000 -0.00000 1.55035 A2 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78899 -0.00000 0.00000 -0.00000 -0.00000 1.78899 A4 1.78498 -0.00000 0.00000 -0.00000 -0.00000 1.78498 A5 1.91126 0.00000 0.00000 0.00000 0.00000 1.91126 A6 2.11158 -0.00000 0.00000 -0.00000 -0.00000 2.11158 A7 2.26004 0.00000 0.00000 0.00000 0.00000 2.26004 A8 1.96476 -0.00000 0.00000 -0.00000 -0.00000 1.96476 A9 2.01167 0.00000 0.00000 0.00000 0.00000 2.01167 A10 2.15010 -0.00000 0.00000 -0.00000 -0.00000 2.15010 A11 2.12139 -0.00000 0.00000 -0.00000 -0.00000 2.12139 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.21389 0.00000 0.00000 0.00000 0.00000 2.21389 A14 2.14143 -0.00000 0.00000 0.00000 0.00000 2.14143 A15 1.96929 -0.00000 0.00000 -0.00000 -0.00000 1.96929 A16 1.87577 -0.00000 0.00000 -0.00000 -0.00000 1.87577 A17 1.90532 0.00000 0.00000 0.00000 0.00000 1.90532 A18 1.91694 0.00000 0.00000 -0.00000 -0.00000 1.91694 A19 1.88243 0.00000 0.00000 0.00000 0.00000 1.88243 A20 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83151 -0.00000 0.00000 0.00000 0.00000 1.83151 A22 1.95005 -0.00000 0.00000 -0.00000 -0.00000 1.95005 A23 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A24 1.93445 0.00000 0.00000 -0.00000 -0.00000 1.93445 A25 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A26 1.86273 -0.00000 0.00000 -0.00000 -0.00000 1.86273 A27 2.09774 -0.00000 0.00000 0.00000 0.00000 2.09774 A28 2.12397 0.00000 0.00000 0.00000 0.00000 2.12397 A29 2.06029 -0.00000 0.00000 -0.00000 -0.00000 2.06029 A30 2.07806 0.00000 0.00000 -0.00000 -0.00000 2.07806 A31 2.13356 -0.00000 0.00000 -0.00000 -0.00000 2.13356 A32 2.07014 0.00000 0.00000 0.00000 0.00000 2.07014 A33 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 A34 2.08812 0.00000 0.00000 0.00000 0.00000 2.08812 A35 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A36 2.06119 0.00000 0.00000 0.00000 0.00000 2.06119 A37 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A38 2.14890 -0.00000 0.00000 -0.00000 -0.00000 2.14890 A39 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A40 2.05443 -0.00000 0.00000 -0.00000 -0.00000 2.05443 A41 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A42 2.13353 0.00000 0.00000 0.00000 0.00000 2.13353 A43 2.23851 0.00000 0.00000 -0.00000 -0.00000 2.23851 A44 2.03637 -0.00000 0.00000 0.00000 0.00000 2.03637 A45 2.00830 -0.00000 0.00000 0.00000 0.00000 2.00830 A46 1.96065 0.00000 0.00000 0.00000 0.00000 1.96065 A47 2.19303 -0.00000 0.00000 -0.00000 -0.00000 2.19303 A48 2.12853 0.00000 0.00000 0.00000 0.00000 2.12853 A49 1.95123 0.00000 0.00000 0.00000 0.00000 1.95123 A50 2.09899 -0.00000 0.00000 0.00000 0.00000 2.09899 A51 2.23295 -0.00000 0.00000 -0.00000 -0.00000 2.23295 A52 1.99774 0.00000 0.00000 0.00000 0.00000 1.99774 A53 2.09649 -0.00000 0.00000 0.00000 0.00000 2.09649 A54 2.18893 0.00000 0.00000 -0.00000 -0.00000 2.18893 A55 2.12300 -0.00000 0.00000 -0.00000 -0.00000 2.12300 A56 2.08391 -0.00000 0.00000 -0.00000 -0.00000 2.08391 A57 2.07627 0.00000 0.00000 0.00000 0.00000 2.07627 A58 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A59 2.10678 -0.00000 0.00000 -0.00000 -0.00000 2.10678 A60 2.06896 -0.00000 0.00000 -0.00000 -0.00000 2.06896 A61 2.09131 -0.00000 0.00000 -0.00000 -0.00000 2.09131 A62 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A63 2.09291 -0.00000 0.00000 -0.00000 -0.00000 2.09291 A64 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A65 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A66 2.09638 0.00000 0.00000 0.00000 0.00000 2.09638 A67 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A68 2.09236 -0.00000 0.00000 -0.00000 -0.00000 2.09236 A69 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A70 2.10748 0.00000 0.00000 0.00000 0.00000 2.10748 A71 2.07876 -0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09695 -0.00000 0.00000 -0.00000 -0.00000 2.09695 A73 3.14108 -0.00000 0.00000 -0.00000 -0.00000 3.14108 A74 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 -0.00602 -0.00000 0.00000 -0.00000 -0.00000 -0.00602 D2 3.08842 -0.00000 0.00000 -0.00000 -0.00000 3.08842 D3 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D4 3.13569 -0.00000 0.00000 -0.00000 -0.00000 3.13569 D5 -2.91169 0.00000 0.00000 0.00000 0.00000 -2.91169 D6 -0.81427 0.00000 0.00000 0.00000 0.00000 -0.81427 D7 1.27462 -0.00000 0.00000 0.00000 0.00000 1.27462 D8 0.00246 0.00000 0.00000 0.00000 0.00000 0.00246 D9 3.13691 0.00000 0.00000 0.00000 0.00000 3.13691 D10 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D11 3.13638 -0.00000 0.00000 -0.00000 -0.00000 3.13638 D12 -0.00305 0.00000 0.00000 0.00000 0.00000 -0.00305 D13 -3.12037 -0.00000 0.00000 -0.00000 -0.00000 -3.12037 D14 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D15 -3.13423 -0.00000 0.00000 -0.00000 -0.00000 -3.13423 D16 0.00488 0.00000 0.00000 -0.00000 -0.00000 0.00488 D17 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13584 D18 3.11951 0.00000 0.00000 0.00000 0.00000 3.11951 D19 -0.02122 0.00000 0.00000 0.00000 0.00000 -0.02122 D20 1.79383 0.00000 0.00000 0.00000 0.00000 1.79383 D21 -0.32202 0.00000 0.00000 0.00000 0.00000 -0.32202 D22 -2.39665 0.00000 0.00000 0.00000 0.00000 -2.39664 D23 -1.31812 0.00000 0.00000 0.00000 0.00000 -1.31812 D24 2.84922 0.00000 0.00000 0.00000 0.00000 2.84922 D25 0.77460 0.00000 0.00000 0.00000 0.00000 0.77460 D26 0.01027 0.00000 0.00000 0.00000 0.00000 0.01027 D27 -3.08617 0.00000 0.00000 0.00000 0.00000 -3.08617 D28 -0.01023 -0.00000 0.00000 -0.00000 -0.00000 -0.01023 D29 3.14007 0.00000 0.00000 0.00000 0.00000 3.14007 D30 1.12698 0.00000 0.00000 0.00000 0.00000 1.12698 D31 -0.98077 0.00000 0.00000 0.00000 0.00000 -0.98077 D32 -3.04412 0.00000 0.00000 0.00000 0.00000 -3.04412 D33 -3.06391 -0.00000 0.00000 -0.00000 -0.00000 -3.06391 D34 1.11153 -0.00000 0.00000 0.00000 0.00000 1.11153 D35 -0.95182 0.00000 0.00000 0.00000 0.00000 -0.95182 D36 -0.97886 -0.00000 0.00000 -0.00000 -0.00000 -0.97886 D37 -3.08661 -0.00000 0.00000 0.00000 0.00000 -3.08661 D38 1.13323 0.00000 0.00000 0.00000 0.00000 1.13323 D39 -0.04262 0.00000 0.00000 0.00000 0.00000 -0.04262 D40 -3.13073 0.00000 0.00000 0.00000 0.00000 -3.13073 D41 1.99336 -0.00000 0.00000 0.00000 0.00000 1.99336 D42 -1.09475 -0.00000 0.00000 0.00000 0.00000 -1.09475 D43 -2.18495 0.00000 0.00000 0.00000 0.00000 -2.18495 D44 1.01012 0.00000 0.00000 0.00000 0.00000 1.01012 D45 0.12269 0.00000 0.00000 -0.00000 -0.00000 0.12269 D46 -3.01547 0.00000 0.00000 -0.00000 -0.00000 -3.01547 D47 -1.91462 -0.00000 0.00000 -0.00000 -0.00000 -1.91462 D48 1.23040 -0.00000 0.00000 -0.00000 -0.00000 1.23040 D49 2.26202 -0.00000 0.00000 -0.00000 -0.00000 2.26202 D50 -0.87614 -0.00000 0.00000 -0.00000 -0.00000 -0.87614 D51 -3.10996 -0.00000 0.00000 -0.00000 -0.00000 -3.10996 D52 -0.02654 0.00000 0.00000 0.00000 0.00000 -0.02654 D53 -0.01992 0.00000 0.00000 0.00000 0.00000 -0.01992 D54 3.06349 0.00000 0.00000 0.00000 0.00000 3.06349 D55 0.05405 -0.00000 0.00000 -0.00000 -0.00000 0.05405 D56 -3.13058 0.00000 0.00000 0.00000 0.00000 -3.13058 D57 -3.03517 -0.00000 0.00000 -0.00000 -0.00000 -3.03517 D58 0.06339 0.00000 0.00000 -0.00000 -0.00000 0.06339 D59 -3.13818 -0.00000 0.00000 -0.00000 -0.00000 -3.13818 D60 -0.05182 -0.00000 0.00000 0.00000 0.00000 -0.05182 D61 0.05946 -0.00000 0.00000 -0.00000 -0.00000 0.05946 D62 -3.13736 -0.00000 0.00000 -0.00000 -0.00000 -3.13736 D63 -3.11672 0.00000 0.00000 0.00000 0.00000 -3.11672 D64 0.08234 0.00000 0.00000 0.00000 0.00000 0.08234 D65 0.08084 0.00000 0.00000 -0.00000 -0.00000 0.08084 D66 -3.00328 0.00000 0.00000 -0.00000 -0.00000 -3.00328 D67 -0.03725 -0.00000 0.00000 0.00000 0.00000 -0.03725 D68 3.04414 -0.00000 0.00000 0.00000 0.00000 3.04414 D69 3.06315 0.00000 0.00000 0.00000 0.00000 3.06315 D70 -0.03445 -0.00000 0.00000 -0.00000 -0.00000 -0.03445 D71 0.06706 0.00000 0.00000 -0.00000 -0.00000 0.06706 D72 -3.12594 0.00000 0.00000 -0.00000 -0.00000 -3.12594 D73 -3.07792 0.00000 0.00000 -0.00000 -0.00000 -3.07792 D74 0.01226 0.00000 0.00000 -0.00000 -0.00000 0.01226 D75 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D76 3.13783 -0.00000 0.00000 -0.00000 -0.00000 3.13783 D77 -3.12928 0.00000 0.00000 0.00000 0.00000 -3.12928 D78 0.00307 -0.00000 0.00000 0.00000 0.00000 0.00307 D79 -3.09173 0.00000 0.00000 0.00000 0.00000 -3.09172 D80 0.04994 0.00000 0.00000 0.00000 0.00000 0.04995 D81 0.05959 0.00000 0.00000 0.00000 0.00000 0.05959 D82 -3.08192 0.00000 0.00000 0.00000 0.00000 -3.08192 D83 -3.13937 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D84 0.00661 -0.00000 0.00000 0.00000 0.00000 0.00661 D85 0.00215 -0.00000 0.00000 0.00000 0.00000 0.00215 D86 -3.13506 0.00000 0.00000 0.00000 0.00000 -3.13506 D87 3.13957 0.00000 0.00000 0.00000 0.00000 3.13957 D88 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D89 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14066 -0.00000 0.00000 -0.00000 -0.00000 3.14066 D91 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13652 -0.00000 0.00000 -0.00000 -0.00000 3.13652 D94 -0.00356 0.00000 0.00000 -0.00000 -0.00000 -0.00356 D95 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D96 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 D97 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D98 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D102 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D103 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D104 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D105 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D106 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000005 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.677613D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7907 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6999 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3546 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3798 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9691 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4201 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3651 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3235 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3638 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3239 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3528 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4492 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3448 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3458 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1637 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0814 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0797 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5588 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0873 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0925 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5739 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4844 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4015 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3986 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3903 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0825 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3997 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3831 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0888 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3688 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3847 -DE/DX = 0.0 ! ! R32 R(21,36) 1.084 -DE/DX = 0.0 ! ! R33 R(23,24) 1.404 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0806 -DE/DX = 0.0 ! ! R35 R(24,25) 1.476 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4053 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4059 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3887 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0841 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4051 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0841 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4056 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4329 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3881 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0842 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0833 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.8284 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.1948 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.5018 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.2718 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.5069 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.9846 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.4908 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.5726 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.2604 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.1918 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5465 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.4585 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.8464 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.6951 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.8321 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.4737 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.1666 -DE/DX = 0.0 ! ! A18 A(14,13,42) 109.8325 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.8553 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.6575 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.9379 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.7294 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.0042 -DE/DX = 0.0 ! ! A24 A(13,14,15) 110.836 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.6868 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.7266 -DE/DX = 0.0 ! ! A27 A(14,15,16) 120.1914 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.6943 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.046 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.0641 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.244 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.6102 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.2763 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.6402 -DE/DX = 0.0 ! ! A35 A(16,17,18) 122.0084 -DE/DX = 0.0 ! ! A36 A(17,18,19) 118.0976 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.692 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.123 -DE/DX = 0.0 ! ! A39 A(18,19,20) 120.3441 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.7099 -DE/DX = 0.0 ! ! A41 A(3,20,19) 120.0021 -DE/DX = 0.0 ! ! A42 A(15,20,19) 122.2421 -DE/DX = 0.0 ! ! A43 A(14,21,22) 128.2571 -DE/DX = 0.0 ! ! A44 A(14,21,36) 116.6754 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.0672 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.3367 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.6512 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.9556 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.7972 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.2633 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.9384 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.462 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.1197 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.4162 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.6392 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.3994 -DE/DX = 0.0 ! ! A57 A(26,25,30) 118.9614 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.7469 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.7098 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.5428 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.8231 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.2617 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.9151 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.8935 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.993 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.1135 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.8252 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.8834 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.2915 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.7498 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.1039 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.1462 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9709 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9917 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3449 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.9533 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.0197 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.6617 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -166.8275 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -46.654 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 73.0301 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1411 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.7317 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.2466 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.7012 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.1747 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -178.784 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.0198 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.5782 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.2797 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.6706 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 178.7348 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -1.2155 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 102.7786 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -18.4502 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -137.3177 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -75.5227 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 163.2485 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 44.381 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.5882 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.8243 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.5863 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.9126 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 64.5712 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -56.1938 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -174.415 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -175.5489 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 63.6861 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -54.5351 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -56.0844 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.8494 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 64.9293 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.4419 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.3776 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 114.211 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.7247 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -125.1884 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.8759 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 7.0296 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -172.7735 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -109.6999 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 70.497 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 129.6041 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -50.199 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -178.1873 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.5206 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.1414 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.5253 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 3.0966 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.369 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.9024 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 3.632 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.8043 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.9689 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.407 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.7577 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.5748 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 4.7179 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.6319 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -172.0755 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.1345 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 174.4165 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 175.5053 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -1.974 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 3.8423 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -179.1033 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.3519 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.7024 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.3137 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.7841 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.2943 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.1761 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -177.1428 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 2.8616 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.4144 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.5811 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8727 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.3788 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1229 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.6256 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.884 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0577 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1117 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9466 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0447 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9577 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.7091 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2038 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0465 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9859 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8668 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1008 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0576 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9716 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9748 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0039 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0223 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9635 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9484 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0073 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177624 5.328342 7.730249 2 9 0 -0.351828 7.442096 1.383786 3 9 0 2.912139 10.178842 4.807695 4 8 0 2.683872 5.922121 5.015413 5 1 0 1.734426 5.731503 4.979356 6 7 0 5.246112 6.056354 1.648414 7 7 0 4.962581 8.134913 2.518943 8 7 0 4.760850 7.181993 3.473490 9 7 0 1.861770 7.714352 8.756435 10 7 0 -0.063360 9.165120 15.992892 11 6 0 5.249177 7.407038 1.450833 12 6 0 4.931716 5.954993 2.930078 13 6 0 4.389701 7.547474 4.825794 14 6 0 2.874743 7.325532 5.118169 15 6 0 1.984256 8.111852 4.085712 16 6 0 1.175501 7.414722 3.177893 17 6 0 0.427404 8.131803 2.251010 18 6 0 0.409455 9.531272 2.235373 19 6 0 1.239816 10.203237 3.113963 20 6 0 2.018539 9.507367 3.998762 21 6 0 2.520154 7.837871 6.465465 22 6 0 2.179873 7.114026 7.595821 23 6 0 1.752079 5.487048 9.368331 24 6 0 1.629448 6.833423 9.747027 25 6 0 1.268045 7.313257 11.095294 26 6 0 1.076534 6.424844 12.167170 27 6 0 0.734173 6.896441 13.427721 28 6 0 0.577354 8.276728 13.638579 29 6 0 0.768436 9.174220 12.573805 30 6 0 1.110250 8.692439 11.317701 31 6 0 0.223861 8.767287 14.937680 32 1 0 5.474341 7.865378 0.497648 33 1 0 4.817063 5.044234 3.498565 34 1 0 1.152291 6.333180 3.137450 35 1 0 -0.292568 10.037704 1.574915 36 1 0 2.521375 8.914362 6.592579 37 1 0 1.604456 4.608671 9.980241 38 1 0 1.196853 5.356326 12.028911 39 1 0 0.589003 6.204101 14.249188 40 1 0 0.647837 10.239317 12.736807 41 1 0 1.258180 9.379400 10.493294 42 1 0 4.641740 8.596396 4.961331 43 1 0 4.959728 6.938419 5.531212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.151481 0.000000 3 F 5.710357 5.465017 0.000000 4 O 2.824747 4.971369 4.267895 0.000000 5 H 2.815382 4.495188 4.603835 0.969062 0.000000 6 N 6.850864 5.772975 5.694155 4.233176 4.851046 7 N 6.541447 5.478277 3.690575 4.039966 4.717096 8 N 5.313104 5.529376 3.765493 2.877263 3.678423 9 N 2.616460 7.702603 4.771743 4.228852 4.267813 10 N 9.381585 14.713192 11.618514 11.771549 11.675604 11 C 7.292906 5.601517 4.940968 4.635947 5.254652 12 C 5.569503 5.702485 5.044308 3.066351 3.804228 13 C 4.272434 5.860087 3.017882 2.363807 3.220531 14 C 3.361206 4.936595 2.870395 1.420054 1.964821 15 C 4.589986 3.634043 2.377956 2.479663 2.554814 16 C 5.106973 2.356333 3.648633 2.807048 2.528022 17 C 6.398807 1.354613 4.111072 4.197174 3.861816 18 C 7.140357 2.381052 3.646864 5.091912 4.870651 19 C 6.778951 3.626396 2.380333 4.901914 4.870394 20 C 5.604780 4.089265 1.379772 3.785530 3.911449 21 C 2.831032 5.850503 2.895168 2.408226 2.694935 22 C 1.790738 6.716139 4.207488 2.886721 2.992605 23 C 1.699879 8.485376 6.645154 4.472742 4.395813 24 C 2.575492 8.616249 6.101977 4.932591 4.894480 25 C 4.011327 9.846521 7.102712 6.395684 6.334362 26 C 4.701168 10.925035 8.463085 7.347373 7.251083 27 C 6.083064 12.105103 9.477475 8.690083 8.586760 28 C 6.794277 12.318277 9.330261 9.183712 9.099402 29 C 6.343234 11.378567 8.118941 8.448333 8.394111 30 C 5.032519 10.118483 6.916385 7.061854 7.023628 31 C 8.221350 13.630686 10.575251 10.611221 10.519791 32 H 8.343585 5.908355 5.522092 5.654483 6.214990 33 H 4.995448 6.077784 5.630875 2.760800 3.488227 34 H 4.811945 2.562695 4.547076 2.457937 2.023244 35 H 8.134377 2.603311 4.554222 6.134676 5.851692 36 H 3.777830 6.128164 2.222030 3.386350 3.654089 37 H 2.430826 9.260367 7.713110 5.247838 5.127036 38 H 4.409217 10.957534 8.851261 7.191697 7.079970 39 H 6.766626 12.959026 10.504157 9.472623 9.352279 40 H 7.177990 11.735198 8.246305 9.077639 9.037649 41 H 4.989075 9.451371 5.975009 6.632689 6.628535 42 H 4.941553 6.250357 2.349310 3.314803 4.081716 43 H 3.894639 6.757771 3.900826 2.545276 3.487658 6 7 8 9 10 6 N 0.000000 7 N 2.271260 0.000000 8 N 2.198510 1.363786 0.000000 9 N 8.045290 6.978409 6.049593 0.000000 10 N 15.608298 14.417652 13.562493 7.627396 0.000000 11 C 1.365062 1.323933 2.092905 8.058584 15.581572 12 C 1.323549 2.218567 1.352783 6.816623 14.348966 13 C 3.612842 2.448435 1.449156 4.676347 12.130565 14 C 4.390149 3.430764 2.506586 3.796613 11.413857 15 C 4.561271 3.365370 2.991475 4.689207 12.127780 16 C 4.555693 3.910864 3.605033 5.628576 12.993186 17 C 5.281152 4.543086 4.601669 6.674745 13.789413 18 C 5.984382 4.770869 5.097714 6.923486 13.770510 19 C 5.949360 4.300116 4.653478 6.198295 12.986253 20 C 5.277391 3.569437 3.633668 5.086741 12.178284 21 C 5.814519 4.650668 3.795103 2.386895 9.960321 22 C 6.774375 5.878806 4.864121 1.344843 8.930279 23 C 8.492909 8.014526 6.831888 2.312430 7.791587 24 C 8.903462 8.065287 7.020288 1.345839 6.878462 25 C 10.327069 9.374353 8.385034 2.446150 5.402639 26 C 11.321016 10.541061 9.472461 3.729952 4.841965 27 C 12.641812 11.764977 10.741619 4.874563 3.516115 28 C 13.057236 11.953937 11.046678 5.079500 2.596642 29 C 12.212078 10.944006 10.135288 4.230711 3.518824 30 C 10.842021 9.621301 8.782936 2.842802 4.843366 31 C 14.462945 13.307156 12.430812 6.480680 1.163718 32 H 2.156135 2.102423 3.135558 9.015600 16.506303 33 H 2.152099 3.245478 2.138645 6.596095 14.032406 34 H 4.365001 4.259942 3.722245 5.829579 13.219685 35 H 6.821549 5.668192 6.107103 7.849419 14.446177 36 H 6.327494 4.812643 4.212489 2.560737 9.752416 37 H 9.207432 8.909678 7.676107 3.348009 7.726241 38 H 11.164285 10.599091 9.446182 4.087971 5.639875 39 H 13.434657 12.667077 11.596389 5.837048 3.497673 40 H 12.711954 11.289387 10.586460 4.867488 3.501684 41 H 10.255640 8.880406 8.147082 2.480602 5.660208 42 H 4.218116 2.506225 2.056305 4.786339 12.006530 43 H 3.992014 3.241199 2.081610 4.538884 11.816783 11 12 13 14 15 11 C 0.000000 12 C 2.096994 0.000000 13 C 3.485510 2.534466 0.000000 14 C 4.369661 3.301100 1.558794 0.000000 15 C 4.254299 3.830803 2.579226 1.573923 0.000000 16 C 4.424662 4.037496 3.614454 2.580707 1.401502 17 C 4.941161 5.048611 4.761382 3.854886 2.406308 18 C 5.343294 5.807171 5.146658 4.387875 2.813984 19 C 5.163304 5.631299 4.461526 3.869239 2.423299 20 C 4.619562 4.716784 3.185526 2.597415 1.398642 21 C 5.725357 4.675449 2.503609 1.484396 2.454685 22 C 6.875126 5.539419 3.569912 2.581926 3.654421 23 C 8.865824 7.195844 5.642433 4.764900 5.903352 24 C 9.069637 7.625445 5.687478 4.818637 5.814702 25 C 10.434262 9.051968 7.007583 6.189317 7.091188 26 C 11.541903 10.020332 8.132230 7.330293 8.305415 27 C 12.809833 11.344876 9.369092 8.591555 9.503319 28 C 13.081415 11.790798 9.629692 8.875818 9.657320 29 C 12.121076 10.986255 8.705834 7.964966 8.640288 30 C 10.776737 9.615063 7.362785 6.589087 7.307711 31 C 14.456802 13.200584 11.004200 10.272713 11.013347 32 H 1.081359 3.140180 4.473293 5.329030 5.011551 33 H 3.156386 1.079724 2.865377 3.405883 4.216611 34 H 4.558763 3.803956 3.847836 2.806217 2.180605 35 H 6.135695 6.767433 6.220379 5.471965 3.898326 36 H 6.012527 5.289757 2.912139 2.196164 2.686429 37 H 9.688429 7.911261 6.554577 5.712680 6.867459 38 H 11.511841 9.853749 8.178038 7.379122 8.444367 39 H 13.673411 12.126148 10.249405 9.479331 10.434677 40 H 12.512687 11.527315 9.155965 8.455347 9.008528 41 H 10.078908 9.078749 6.729260 5.976924 6.571984 42 H 3.755948 3.344710 1.087258 2.182194 2.839667 43 H 4.117387 2.780973 1.092472 2.160468 3.509964 16 17 18 19 20 16 C 0.000000 17 C 1.390312 0.000000 18 C 2.440278 1.399671 0.000000 19 C 2.789989 2.386533 1.383097 0.000000 20 C 2.400771 2.734689 2.387313 1.368763 0.000000 21 C 3.577049 4.714619 5.021587 4.297300 3.020507 22 C 4.540625 5.716120 6.140998 5.523946 4.323534 23 C 6.509216 7.707513 8.308879 7.849966 6.713139 24 C 6.610409 7.702012 8.074139 7.450168 6.351687 25 C 7.918592 8.921774 9.173601 8.488487 7.465797 26 C 9.044156 10.082921 10.427630 9.811394 8.781355 27 C 10.272408 11.248960 11.502888 10.842701 9.867715 28 C 10.513172 11.389478 11.473237 10.719973 9.824335 29 C 9.567900 10.380898 10.350823 9.527313 8.672088 30 C 8.239739 9.109637 9.147865 8.342698 7.419971 31 C 11.875506 12.704207 12.726615 11.953844 11.109839 32 H 5.085944 5.349471 5.607849 5.499263 5.186183 33 H 4.356949 5.509862 6.415307 6.289668 5.291643 34 H 1.082547 2.132202 3.404899 3.871118 3.401133 35 H 3.406583 2.146608 1.088814 2.178135 3.390798 36 H 3.964893 4.883271 4.881191 3.924838 2.707838 37 H 7.370879 8.575484 9.254351 8.864418 7.742531 38 H 9.087242 10.193266 10.675371 10.147447 9.076872 39 H 11.152719 12.153124 12.467319 11.849467 10.863994 40 H 9.981463 10.697763 10.527975 9.641102 8.875134 41 H 7.575084 8.377466 8.302810 7.425198 6.540143 42 H 4.073305 5.032128 5.120261 4.191395 2.938978 43 H 4.481668 5.720652 6.187926 5.508165 4.195056 21 22 23 24 25 21 C 0.000000 22 C 1.384719 0.000000 23 C 3.813520 2.443738 0.000000 24 C 3.545550 2.238167 1.403985 0.000000 25 C 4.824760 3.621799 2.559634 1.476033 0.000000 26 C 6.048977 4.752847 3.028088 2.515897 1.405301 27 C 7.249071 6.012358 4.416012 3.788534 2.428780 28 C 7.444503 6.358841 5.234243 4.281846 2.805999 29 C 6.493548 5.569280 4.983759 3.769794 2.428742 30 C 5.124677 4.181850 3.806116 2.488478 1.405883 31 C 8.826959 7.775741 6.641767 5.714751 4.238922 32 H 6.659041 7.861432 9.909627 10.069715 11.415247 33 H 4.677894 5.293988 6.636592 7.239155 8.686442 34 H 3.900106 4.641414 6.316610 6.645633 8.018804 35 H 6.055424 7.135277 9.253453 8.985822 10.024757 36 H 1.083971 2.089097 4.476952 3.882832 4.940528 37 H 4.860029 3.506190 1.080635 2.237081 2.944706 38 H 6.233869 4.869099 2.721038 2.752444 2.169398 39 H 8.184429 6.901168 5.068498 4.663477 3.411506 40 H 6.971531 6.208406 5.928746 4.637074 3.411898 41 H 4.493584 3.791673 4.081652 2.678947 2.152080 42 H 2.709041 3.898557 6.118810 5.923248 7.117145 43 H 2.762854 3.467137 5.207588 5.373535 6.687902 26 27 28 29 30 26 C 0.000000 27 C 1.388742 0.000000 28 C 2.417374 1.405078 0.000000 29 C 2.796309 2.432822 1.405613 0.000000 30 C 2.421718 2.796288 2.417285 1.388073 0.000000 31 C 3.726905 2.457735 1.432924 2.459687 3.727672 32 H 12.553628 13.805608 14.029745 13.026595 11.696276 33 H 9.541611 10.894438 11.456178 10.761419 9.390886 34 H 9.030503 10.314153 10.694935 9.862234 8.513776 35 H 11.274887 12.304908 12.222512 11.083634 9.934764 36 H 6.273861 7.347466 7.337023 6.238220 4.936325 37 H 2.891339 4.228049 5.281383 5.316929 4.325528 38 H 1.084123 2.131360 3.391689 3.880305 3.412179 39 H 2.149701 1.084074 2.160731 3.414778 3.880353 40 H 3.880524 3.414621 2.160999 1.084225 2.149539 41 H 3.400626 3.879501 3.401797 2.147202 1.083257 42 H 8.327691 9.478327 9.587286 8.560732 7.272145 43 H 7.705769 8.956111 9.312661 8.494931 7.167881 31 32 33 34 35 31 C 0.000000 32 H 15.391411 0.000000 33 H 12.876800 4.170896 0.000000 34 H 12.084382 5.291153 3.901581 0.000000 35 H 13.432951 6.255937 7.398885 4.272311 0.000000 36 H 8.656842 6.853361 5.460860 4.524910 5.861495 37 H 6.616368 10.747173 7.247253 7.071222 10.184430 38 H 4.587189 12.552381 9.272007 8.945072 11.550746 39 H 2.679044 14.687791 11.610239 11.126755 13.270678 40 H 2.681505 13.368910 11.389312 10.375935 11.203252 41 H 4.604027 10.953594 8.965799 7.962356 9.076105 42 H 10.912122 4.599139 3.845552 4.541469 6.155695 43 H 10.689005 5.144011 2.782075 4.537949 7.269421 36 37 38 39 40 36 H 0.000000 37 H 5.554815 0.000000 38 H 6.630814 2.218598 0.000000 39 H 8.348846 4.669094 2.453127 0.000000 40 H 6.558749 6.341762 4.964487 4.309724 0.000000 41 H 4.126439 4.810716 4.306624 4.963573 2.478976 42 H 2.694071 7.093413 8.503881 10.412110 8.894295 43 H 3.313068 6.039821 7.673482 9.779854 9.022690 41 42 43 41 H 0.000000 42 H 6.531783 0.000000 43 H 6.654480 1.781788 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): 0.3098986 0.0577927 0.0546318 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.95672 -24.70687 -24.70463 -19.19462 -14.42938 Alpha occ. eigenvalues -- -14.37240 -14.36296 -14.34887 -14.33089 -10.30296 Alpha occ. eigenvalues -- -10.29073 -10.27608 -10.27111 -10.26903 -10.26640 Alpha occ. eigenvalues -- -10.25765 -10.25416 -10.25279 -10.24949 -10.24406 Alpha occ. eigenvalues -- -10.23710 -10.23690 -10.22819 -10.22673 -10.22547 Alpha occ. eigenvalues -- -10.22305 -10.21763 -10.20581 -10.19903 -10.17874 Alpha occ. eigenvalues -- -8.01678 -5.98040 -5.97677 -5.97460 -1.21695 Alpha occ. eigenvalues -- -1.20832 -1.08362 -1.07144 -1.00089 -0.91992 Alpha occ. eigenvalues -- -0.91112 -0.88996 -0.87114 -0.85093 -0.83954 Alpha occ. eigenvalues -- -0.83749 -0.80931 -0.77827 -0.77620 -0.75085 Alpha occ. eigenvalues -- -0.74157 -0.72250 -0.67462 -0.66497 -0.63825 Alpha occ. eigenvalues -- -0.63377 -0.61899 -0.61099 -0.60585 -0.59625 Alpha occ. eigenvalues -- -0.58213 -0.57235 -0.55211 -0.54785 -0.53462 Alpha occ. eigenvalues -- -0.52626 -0.51725 -0.50670 -0.49910 -0.49447 Alpha occ. eigenvalues -- -0.48247 -0.47199 -0.46543 -0.46308 -0.45695 Alpha occ. eigenvalues -- -0.45388 -0.44900 -0.44481 -0.43735 -0.43523 Alpha occ. eigenvalues -- -0.42921 -0.42640 -0.42208 -0.41749 -0.41288 Alpha occ. eigenvalues -- -0.41043 -0.39198 -0.38843 -0.37785 -0.37614 Alpha occ. eigenvalues -- -0.37359 -0.36678 -0.36296 -0.34909 -0.34312 Alpha occ. eigenvalues -- -0.33454 -0.32664 -0.32511 -0.31722 -0.31083 Alpha occ. eigenvalues -- -0.29435 -0.28388 -0.28260 -0.27146 -0.26183 Alpha occ. eigenvalues -- -0.25793 -0.23687 -0.19021 Alpha virt. eigenvalues -- -0.15907 -0.07934 -0.03162 -0.02176 -0.00546 Alpha virt. eigenvalues -- -0.00258 0.00158 0.00824 0.02367 0.02851 Alpha virt. eigenvalues -- 0.04680 0.05433 0.07306 0.09222 0.09318 Alpha virt. eigenvalues -- 0.09865 0.10770 0.11801 0.12833 0.13124 Alpha virt. eigenvalues -- 0.13767 0.14312 0.14569 0.15529 0.15961 Alpha virt. eigenvalues -- 0.16471 0.16536 0.16725 0.17557 0.17987 Alpha virt. eigenvalues -- 0.19045 0.19408 0.19725 0.20701 0.21274 Alpha virt. eigenvalues -- 0.22457 0.22870 0.23939 0.24496 0.25564 Alpha virt. eigenvalues -- 0.26302 0.27738 0.28497 0.29093 0.30072 Alpha virt. eigenvalues -- 0.31176 0.31788 0.33170 0.33465 0.34111 Alpha virt. eigenvalues -- 0.35233 0.36086 0.37618 0.38866 0.39193 Alpha virt. eigenvalues -- 0.40081 0.41850 0.43168 0.43796 0.45894 Alpha virt. eigenvalues -- 0.46615 0.47230 0.48121 0.48185 0.48850 Alpha virt. eigenvalues -- 0.49258 0.50195 0.50868 0.52107 0.52448 Alpha virt. eigenvalues -- 0.52727 0.52985 0.53321 0.53648 0.54259 Alpha virt. eigenvalues -- 0.54732 0.54926 0.55870 0.56294 0.56576 Alpha virt. eigenvalues -- 0.57158 0.57616 0.58116 0.58466 0.58713 Alpha virt. eigenvalues -- 0.59027 0.59996 0.60466 0.60859 0.60941 Alpha virt. eigenvalues -- 0.62546 0.62784 0.63572 0.64054 0.64742 Alpha virt. eigenvalues -- 0.64876 0.65021 0.65329 0.65731 0.66488 Alpha virt. eigenvalues -- 0.68662 0.68854 0.69202 0.70114 0.70776 Alpha virt. eigenvalues -- 0.71003 0.71486 0.72534 0.73524 0.74499 Alpha virt. eigenvalues -- 0.74784 0.75816 0.75959 0.76348 0.76969 Alpha virt. eigenvalues -- 0.77615 0.77854 0.78200 0.78878 0.79214 Alpha virt. eigenvalues -- 0.80519 0.80953 0.81591 0.81886 0.82044 Alpha virt. eigenvalues -- 0.82622 0.83189 0.84242 0.84540 0.85139 Alpha virt. eigenvalues -- 0.85527 0.86326 0.86444 0.87183 0.87477 Alpha virt. eigenvalues -- 0.88489 0.88743 0.89081 0.90081 0.91067 Alpha virt. eigenvalues -- 0.91399 0.92643 0.93118 0.93585 0.94742 Alpha virt. eigenvalues -- 0.95820 0.96539 0.97502 0.98028 0.99426 Alpha virt. eigenvalues -- 0.99970 1.01254 1.02616 1.04140 1.04802 Alpha virt. eigenvalues -- 1.06542 1.08382 1.09891 1.10292 1.11368 Alpha virt. eigenvalues -- 1.11942 1.13780 1.14901 1.14987 1.17070 Alpha virt. eigenvalues -- 1.18193 1.19075 1.21005 1.21209 1.21580 Alpha virt. eigenvalues -- 1.22520 1.23541 1.24223 1.24333 1.26396 Alpha virt. eigenvalues -- 1.26786 1.28495 1.29337 1.29880 1.30588 Alpha virt. eigenvalues -- 1.30967 1.31955 1.34043 1.34424 1.34835 Alpha virt. eigenvalues -- 1.35891 1.36182 1.36694 1.36979 1.37290 Alpha virt. eigenvalues -- 1.38829 1.39294 1.40034 1.41237 1.41666 Alpha virt. eigenvalues -- 1.42811 1.43241 1.44703 1.45461 1.46147 Alpha virt. eigenvalues -- 1.46570 1.47701 1.48289 1.48785 1.50013 Alpha virt. eigenvalues -- 1.50355 1.51802 1.51976 1.53597 1.53928 Alpha virt. eigenvalues -- 1.56262 1.57538 1.60539 1.61661 1.63260 Alpha virt. eigenvalues -- 1.65035 1.65614 1.67500 1.69290 1.70680 Alpha virt. eigenvalues -- 1.71724 1.73456 1.74044 1.75564 1.75805 Alpha virt. eigenvalues -- 1.76422 1.77381 1.78306 1.78878 1.79686 Alpha virt. eigenvalues -- 1.80500 1.80946 1.82014 1.82484 1.83411 Alpha virt. eigenvalues -- 1.84294 1.85474 1.86436 1.86934 1.87529 Alpha virt. eigenvalues -- 1.87948 1.90102 1.90233 1.90956 1.91251 Alpha virt. eigenvalues -- 1.91683 1.92616 1.93315 1.93817 1.94565 Alpha virt. eigenvalues -- 1.95348 1.95509 1.95880 1.96860 1.98333 Alpha virt. eigenvalues -- 1.99019 2.00286 2.01321 2.01453 2.02194 Alpha virt. eigenvalues -- 2.03437 2.04041 2.05194 2.05256 2.05503 Alpha virt. eigenvalues -- 2.07224 2.07978 2.08650 2.09469 2.10179 Alpha virt. eigenvalues -- 2.11035 2.11996 2.13394 2.14789 2.15579 Alpha virt. eigenvalues -- 2.17899 2.18782 2.20551 2.21323 2.23133 Alpha virt. eigenvalues -- 2.23309 2.24694 2.25361 2.26556 2.26955 Alpha virt. eigenvalues -- 2.27357 2.28510 2.29272 2.29936 2.30018 Alpha virt. eigenvalues -- 2.30824 2.31380 2.33208 2.34249 2.35359 Alpha virt. eigenvalues -- 2.36560 2.37455 2.38205 2.38716 2.39130 Alpha virt. eigenvalues -- 2.40497 2.42107 2.42224 2.43299 2.43793 Alpha virt. eigenvalues -- 2.46078 2.46176 2.46893 2.47921 2.48161 Alpha virt. eigenvalues -- 2.48430 2.49970 2.50911 2.51470 2.52032 Alpha virt. eigenvalues -- 2.53532 2.54472 2.56058 2.57641 2.58447 Alpha virt. eigenvalues -- 2.58675 2.59317 2.60426 2.61592 2.62218 Alpha virt. eigenvalues -- 2.62657 2.62990 2.63120 2.64684 2.65229 Alpha virt. eigenvalues -- 2.66086 2.67082 2.68489 2.68928 2.69760 Alpha virt. eigenvalues -- 2.70807 2.73213 2.74782 2.75979 2.76561 Alpha virt. eigenvalues -- 2.79186 2.80340 2.81001 2.81956 2.82221 Alpha virt. eigenvalues -- 2.83471 2.85776 2.87420 2.89172 2.92256 Alpha virt. eigenvalues -- 2.93873 2.94690 2.96200 2.96979 3.02401 Alpha virt. eigenvalues -- 3.03796 3.05089 3.05435 3.07349 3.10823 Alpha virt. eigenvalues -- 3.12911 3.15029 3.16726 3.17730 3.19793 Alpha virt. eigenvalues -- 3.23761 3.24709 3.28997 3.31274 3.34295 Alpha virt. eigenvalues -- 3.37252 3.39632 3.40462 3.42238 3.43060 Alpha virt. eigenvalues -- 3.46990 3.49223 3.49894 3.55298 3.66020 Alpha virt. eigenvalues -- 3.77080 3.81347 3.92100 4.01249 4.02124 Alpha virt. eigenvalues -- 4.03366 4.05868 4.09377 4.10251 4.12479 Alpha virt. eigenvalues -- 4.12918 4.14928 4.16381 4.19599 4.20131 Alpha virt. eigenvalues -- 4.26365 4.29562 4.31745 4.35967 4.39437 Alpha virt. eigenvalues -- 4.40333 4.40866 4.44637 4.51183 4.60306 Alpha virt. eigenvalues -- 4.62096 4.68352 4.75534 4.88077 5.15754 Alpha virt. eigenvalues -- 5.44654 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.288185 -0.000000 -0.000003 0.025047 -0.000025 0.000000 2 F -0.000000 9.105078 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.143226 0.000010 0.000001 0.000000 4 O 0.025047 0.000000 0.000010 8.203524 0.282953 -0.000039 5 H -0.000025 0.000000 0.000001 0.282953 0.397288 0.000003 6 N 0.000000 0.000000 0.000000 -0.000039 0.000003 6.750290 7 N 0.000000 0.000000 -0.000084 0.000076 0.000002 -0.064897 8 N -0.000029 -0.000000 -0.000290 -0.002383 -0.000150 -0.074657 9 N -0.076421 -0.000000 -0.000006 0.000193 0.000001 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000004 0.000007 0.000000 0.447237 12 C -0.000002 -0.000000 -0.000007 0.004060 -0.000307 0.504538 13 C -0.000078 0.000000 -0.003918 -0.062367 0.008154 0.005696 14 C -0.002979 -0.000018 -0.002007 0.192248 -0.024939 -0.000031 15 C 0.000831 0.004218 -0.059918 -0.034113 -0.005058 -0.000073 16 C -0.000057 -0.041503 0.001982 -0.003287 0.004169 -0.000168 17 C -0.000009 0.277091 0.000137 0.000849 -0.000079 -0.000008 18 C 0.000001 -0.043350 0.001749 -0.000004 -0.000029 0.000000 19 C -0.000002 0.004030 -0.038233 -0.000079 0.000011 0.000001 20 C -0.000057 0.000016 0.241852 0.002381 0.000372 0.000008 21 C -0.070448 0.000000 -0.003300 -0.051201 -0.003261 -0.000000 22 C 0.258049 0.000000 0.000797 -0.009196 0.001153 0.000000 23 C 0.298318 0.000000 0.000000 0.000546 -0.000147 0.000000 24 C -0.062839 0.000000 -0.000000 0.000022 -0.000004 0.000000 25 C 0.002944 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000156 -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 0.000137 -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 -0.042682 33 H 0.000041 -0.000000 0.000000 0.004682 -0.000170 -0.031973 34 H -0.000080 -0.001002 -0.000016 0.008030 0.001307 0.000001 35 H -0.000000 -0.000094 -0.000011 -0.000000 -0.000000 0.000000 36 H 0.004884 -0.000000 0.019928 0.002874 -0.000036 -0.000000 37 H -0.028676 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000017 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 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0.564045 -0.004923 0.000000 41 H -0.000010 -0.000142 0.000015 -0.004923 0.561513 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.526687 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.020719 43 1 S 0.001122 2 F -0.000000 3 F 0.000147 4 O -0.001494 5 H -0.000285 6 N 0.000114 7 N 0.002651 8 N -0.036067 9 N -0.000031 10 N 0.000000 11 C -0.000224 12 C -0.001025 13 C 0.377095 14 C -0.038407 15 C 0.005619 16 C 0.000003 17 C -0.000000 18 C -0.000000 19 C -0.000000 20 C 0.000026 21 C -0.002407 22 C 0.001261 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 0.001323 34 H -0.000008 35 H -0.000000 36 H 0.000077 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.020719 43 H 0.552542 Mulliken charges: 1 1 S 0.361881 2 F -0.304467 3 F -0.316317 4 O -0.566301 5 H 0.339288 6 N -0.493179 7 N -0.289065 8 N -0.269992 9 N -0.490547 10 N -0.513764 11 C 0.214453 12 C 0.290175 13 C -0.025684 14 C 0.185708 15 C 0.028566 16 C -0.202799 17 C 0.348611 18 C -0.182270 19 C -0.169627 20 C 0.289619 21 C -0.068319 22 C 0.086673 23 C -0.306906 24 C 0.289517 25 C 0.096453 26 C -0.129261 27 C -0.089555 28 C 0.101397 29 C -0.083613 30 C -0.112025 31 C 0.257119 32 H 0.130141 33 H 0.151822 34 H 0.116220 35 H 0.113289 36 H 0.175806 37 H 0.187353 38 H 0.119862 39 H 0.135621 40 H 0.135920 41 H 0.134627 42 H 0.164884 43 H 0.158688 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.361881 2 F -0.304467 3 F -0.316317 4 O -0.227013 6 N -0.493179 7 N -0.289065 8 N -0.269992 9 N -0.490547 10 N -0.513764 11 C 0.344594 12 C 0.441997 13 C 0.297887 14 C 0.185708 15 C 0.028566 16 C -0.086579 17 C 0.348611 18 C -0.068981 19 C -0.169627 20 C 0.289619 21 C 0.107487 22 C 0.086673 23 C -0.119553 24 C 0.289517 25 C 0.096453 26 C -0.009399 27 C 0.046066 28 C 0.101397 29 C 0.052307 30 C 0.022602 31 C 0.257119 Electronic spatial extent (au): = 102068.0894 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0476 Y= -8.5813 Z= 5.8820 Tot= 10.4038 Quadrupole moment (field-independent basis, Debye-Ang): XX= -184.3994 YY= -305.0327 ZZ= -184.1659 XY= -9.2704 XZ= 35.0871 YZ= -34.7732 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 40.1333 YY= -80.5000 ZZ= 40.3668 XY= -9.2704 XZ= 35.0871 YZ= -34.7732 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1162.5765 YYY= -5534.4233 ZZZ= -5146.2752 XYY= -530.4484 XXY= -1402.7302 XXZ= -1161.2320 XZZ= 37.4972 YZZ= -2278.2049 YYZ= -1996.8605 XYZ= 180.8837 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7922.6564 YYYY= -79781.1784 ZZZZ= -109968.4988 XXXY= -8377.4367 XXXZ= -5487.7591 YYYX= -10200.5938 YYYZ= -37419.5563 ZZZX= -1246.1130 ZZZY= -51072.6497 XXYY= -12413.3986 XXZZ= -12500.0073 YYZZ= -35195.1241 XXYZ= -9052.3142 YYXZ= -1019.4283 ZZXY= -126.9819 N-N= 2.787404582366D+03 E-N=-9.680730080574D+03 KE= 1.741320653428D+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=chloroform)\\gaussian input\\0,1\S,2.1776 243208,5.3283421585,7.7302491736\F,-0.3518281382,7.4420956614,1.383785 6961\F,2.9121386256,10.1788419008,4.8076948912\O,2.6838715831,5.922120 9583,5.0154131257\H,1.7344264121,5.7315027686,4.9793562361\N,5.2461120 633,6.0563538412,1.6484136926\N,4.9625809429,8.134913283,2.5189433766\ N,4.7608500244,7.1819934687,3.473490224\N,1.8617704207,7.7143519895,8. 7564347384\N,-0.063359776,9.165120037,15.9928921498\C,5.2491774411,7.4 070381401,1.4508332899\C,4.931716369,5.9549927161,2.9300778419\C,4.389 701159,7.5474744374,4.8257938483\C,2.8747433129,7.3255321541,5.1181692 471\C,1.9842561583,8.1118515121,4.0857117959\C,1.1755014949,7.41472174 94,3.1778929139\C,0.4274035525,8.1318031569,2.251009885\C,0.4094545774 ,9.5312716741,2.2353731959\C,1.2398155667,10.2032369272,3.1139634732\C ,2.018538569,9.5073670626,3.9987619865\C,2.5201540863,7.8378710419,6.4 654651492\C,2.1798731962,7.1140264117,7.5958214472\C,1.7520790189,5.48 70484654,9.3683312398\C,1.6294483898,6.8334230639,9.7470274211\C,1.268 0448871,7.3132567443,11.0952935176\C,1.0765342352,6.4248443139,12.1671 696865\C,0.734173339,6.8964408,13.4277209646\C,0.577354123,8.276727540 5,13.6385786403\C,0.7684359713,9.1742198395,12.5738053863\C,1.11024992 34,8.6924389126,11.3177011525\C,0.2238605241,8.7672871909,14.937680135 7\H,5.4743412224,7.8653783264,0.4976479269\H,4.8170626899,5.0442344763 ,3.4985654238\H,1.1522912213,6.3331798403,3.1374500703\H,-0.2925684405 ,10.0377043195,1.5749145407\H,2.5213748035,8.9143622968,6.5925788821\H ,1.6044558048,4.6086713322,9.9802413103\H,1.1968534391,5.3563260679,12 .0289112623\H,0.5890031851,6.2041010057,14.2491877295\H,0.6478366639,1 0.2393166071,12.7368069241\H,1.2581795138,9.3794002657,10.4932942354\H ,4.6417397011,8.5963957313,4.9613309014\H,4.9597278218,6.938418809,5.5 312122704\\Version=ES64L-G16RevA.03\HF=-1754.7450803\RMSD=1.017e-09\RM SF=3.794e-07\Dipole=0.0187248,-3.376154,2.3141476\Quadrupole=29.838090 2,-59.8497912,30.011701,-6.8923319,26.0864096,-25.8530108\PG=C01 [X(C2 1H13F2N5O1S1)]\\@ THOSE WHO ARE UNABLE TO LEARN FROM PAST MEETINGS ARE CONDEMNED TO REPEAT THEM. Job cpu time: 0 days 5 hours 37 minutes 52.1 seconds. Elapsed time: 0 days 1 hours 24 minutes 34.5 seconds. File lengths (MBytes): RWF= 272 Int= 0 D2E= 0 Chk= 24 Scr= 1 Normal termination of Gaussian 16 at Tue Mar 28 07:29:21 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-56841.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.1776243208,5.3283421585,7.7302491736 F,0,-0.3518281382,7.4420956614,1.3837856961 F,0,2.9121386256,10.1788419008,4.8076948912 O,0,2.6838715831,5.9221209583,5.0154131257 H,0,1.7344264121,5.7315027686,4.9793562361 N,0,5.2461120633,6.0563538412,1.6484136926 N,0,4.9625809429,8.134913283,2.5189433766 N,0,4.7608500244,7.1819934687,3.473490224 N,0,1.8617704207,7.7143519895,8.7564347384 N,0,-0.063359776,9.165120037,15.9928921498 C,0,5.2491774411,7.4070381401,1.4508332899 C,0,4.931716369,5.9549927161,2.9300778419 C,0,4.389701159,7.5474744374,4.8257938483 C,0,2.8747433129,7.3255321541,5.1181692471 C,0,1.9842561583,8.1118515121,4.0857117959 C,0,1.1755014949,7.4147217494,3.1778929139 C,0,0.4274035525,8.1318031569,2.251009885 C,0,0.4094545774,9.5312716741,2.2353731959 C,0,1.2398155667,10.2032369272,3.1139634732 C,0,2.018538569,9.5073670626,3.9987619865 C,0,2.5201540863,7.8378710419,6.4654651492 C,0,2.1798731962,7.1140264117,7.5958214472 C,0,1.7520790189,5.4870484654,9.3683312398 C,0,1.6294483898,6.8334230639,9.7470274211 C,0,1.2680448871,7.3132567443,11.0952935176 C,0,1.0765342352,6.4248443139,12.1671696865 C,0,0.734173339,6.8964408,13.4277209646 C,0,0.577354123,8.2767275405,13.6385786403 C,0,0.7684359713,9.1742198395,12.5738053863 C,0,1.1102499234,8.6924389126,11.3177011525 C,0,0.2238605241,8.7672871909,14.9376801357 H,0,5.4743412224,7.8653783264,0.4976479269 H,0,4.8170626899,5.0442344763,3.4985654238 H,0,1.1522912213,6.3331798403,3.1374500703 H,0,-0.2925684405,10.0377043195,1.5749145407 H,0,2.5213748035,8.9143622968,6.5925788821 H,0,1.6044558048,4.6086713322,9.9802413103 H,0,1.1968534391,5.3563260679,12.0289112623 H,0,0.5890031851,6.2041010057,14.2491877295 H,0,0.6478366639,10.2393166071,12.7368069241 H,0,1.2581795138,9.3794002657,10.4932942354 H,0,4.6417397011,8.5963957313,4.9613309014 H,0,4.9597278218,6.938418809,5.5312122704 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7907 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.6999 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.3546 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.3798 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.9691 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.4201 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3651 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.3235 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3638 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.3239 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.3528 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4492 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3448 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3458 calculate D2E/DX2 analytically ! ! R15 R(10,31) 1.1637 calculate D2E/DX2 analytically ! ! R16 R(11,32) 1.0814 calculate D2E/DX2 analytically ! ! R17 R(12,33) 1.0797 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.5588 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.0873 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.0925 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5739 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.4844 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.4015 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.3986 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.3903 calculate D2E/DX2 analytically ! ! R26 R(16,34) 1.0825 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.3997 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3831 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0888 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.3688 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.3847 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.084 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.404 calculate D2E/DX2 analytically ! ! R34 R(23,37) 1.0806 calculate D2E/DX2 analytically ! ! R35 R(24,25) 1.476 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.4053 calculate D2E/DX2 analytically ! ! R37 R(25,30) 1.4059 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.3887 calculate D2E/DX2 analytically ! ! R39 R(26,38) 1.0841 calculate D2E/DX2 analytically ! ! R40 R(27,28) 1.4051 calculate D2E/DX2 analytically ! ! R41 R(27,39) 1.0841 calculate D2E/DX2 analytically ! ! R42 R(28,29) 1.4056 calculate D2E/DX2 analytically ! ! R43 R(28,31) 1.4329 calculate D2E/DX2 analytically ! ! R44 R(29,30) 1.3881 calculate D2E/DX2 analytically ! ! R45 R(29,40) 1.0842 calculate D2E/DX2 analytically ! ! R46 R(30,41) 1.0833 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 88.8284 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 109.1948 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.5018 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 102.2718 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.5069 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 120.9846 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 129.4908 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 112.5726 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 115.2604 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.1918 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.5465 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.4585 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 126.8464 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.6951 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 112.8321 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.4737 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 109.1666 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 109.8325 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 107.8553 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.6575 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 104.9379 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 111.7294 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 112.0042 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 110.836 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 110.6868 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 106.7266 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 120.1914 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 121.6943 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 118.046 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 119.0641 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 122.244 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 118.6102 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 118.2763 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.6402 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 122.0084 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 118.0976 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 118.692 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 123.123 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 120.3441 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 117.7099 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 120.0021 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 122.2421 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 128.2571 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 116.6754 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 115.0672 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.3367 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.6512 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 121.9556 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 111.7972 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.2633 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 127.9384 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 114.462 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 120.1197 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 125.4162 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.6392 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.3994 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 118.9614 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.7469 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.7098 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.5428 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.8231 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.2617 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 119.9151 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 119.8935 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 119.993 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 120.1135 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.8252 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 119.8834 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.2915 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.7498 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 119.1039 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 120.1462 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 179.9709 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 179.9917 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.3449 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 176.9533 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) 0.0197 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.6617 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -166.8275 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -46.654 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 73.0301 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.1411 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.7317 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.2466 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) 179.7012 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.1747 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -178.784 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) 0.0198 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.5782 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 0.2797 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) -179.6706 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 178.7348 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -1.2155 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 102.7786 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -18.4502 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -137.3177 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -75.5227 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 163.2485 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 44.381 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 0.5882 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -176.8243 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.5863 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) 179.9126 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 64.5712 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -56.1938 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -174.415 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -175.5489 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 63.6861 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -54.5351 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -56.0844 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -176.8494 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 64.9293 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -2.4419 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -179.3776 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 114.211 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -62.7247 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -125.1884 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 57.8759 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 7.0296 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -172.7735 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -109.6999 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 70.497 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 129.6041 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -50.199 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -178.1873 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) -1.5206 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -1.1414 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 175.5253 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) 3.0966 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) -179.369 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -173.9024 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 3.632 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) -179.8043 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -2.9689 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 3.407 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -179.7577 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -178.5748 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 4.7179 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 4.6319 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -172.0755 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -2.1345 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 174.4165 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 175.5053 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -1.974 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 3.8423 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) -179.1033 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -176.3519 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) 0.7024 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.3137 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.7841 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -179.2943 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) 0.1761 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -177.1428 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 2.8616 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 3.4144 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -176.5811 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) -179.8727 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 0.3788 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.1229 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -179.6256 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) 179.884 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) -0.0577 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.1117 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) 179.9466 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) -0.0447 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.9577 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.7091 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.2038 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.0465 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) 179.9859 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.8668 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.1008 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) 0.0576 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) -179.9716 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) -179.9748 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) -0.0039 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.0223 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) 179.9635 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.9484 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) -0.0073 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 2.177624 5.328342 7.730249 2 9 0 -0.351828 7.442096 1.383786 3 9 0 2.912139 10.178842 4.807695 4 8 0 2.683872 5.922121 5.015413 5 1 0 1.734426 5.731503 4.979356 6 7 0 5.246112 6.056354 1.648414 7 7 0 4.962581 8.134913 2.518943 8 7 0 4.760850 7.181993 3.473490 9 7 0 1.861770 7.714352 8.756435 10 7 0 -0.063360 9.165120 15.992892 11 6 0 5.249177 7.407038 1.450833 12 6 0 4.931716 5.954993 2.930078 13 6 0 4.389701 7.547474 4.825794 14 6 0 2.874743 7.325532 5.118169 15 6 0 1.984256 8.111852 4.085712 16 6 0 1.175501 7.414722 3.177893 17 6 0 0.427404 8.131803 2.251010 18 6 0 0.409455 9.531272 2.235373 19 6 0 1.239816 10.203237 3.113963 20 6 0 2.018539 9.507367 3.998762 21 6 0 2.520154 7.837871 6.465465 22 6 0 2.179873 7.114026 7.595821 23 6 0 1.752079 5.487048 9.368331 24 6 0 1.629448 6.833423 9.747027 25 6 0 1.268045 7.313257 11.095294 26 6 0 1.076534 6.424844 12.167170 27 6 0 0.734173 6.896441 13.427721 28 6 0 0.577354 8.276728 13.638579 29 6 0 0.768436 9.174220 12.573805 30 6 0 1.110250 8.692439 11.317701 31 6 0 0.223861 8.767287 14.937680 32 1 0 5.474341 7.865378 0.497648 33 1 0 4.817063 5.044234 3.498565 34 1 0 1.152291 6.333180 3.137450 35 1 0 -0.292568 10.037704 1.574915 36 1 0 2.521375 8.914362 6.592579 37 1 0 1.604456 4.608671 9.980241 38 1 0 1.196853 5.356326 12.028911 39 1 0 0.589003 6.204101 14.249188 40 1 0 0.647837 10.239317 12.736807 41 1 0 1.258180 9.379400 10.493294 42 1 0 4.641740 8.596396 4.961331 43 1 0 4.959728 6.938419 5.531212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.151481 0.000000 3 F 5.710357 5.465017 0.000000 4 O 2.824747 4.971369 4.267895 0.000000 5 H 2.815382 4.495188 4.603835 0.969062 0.000000 6 N 6.850864 5.772975 5.694155 4.233176 4.851046 7 N 6.541447 5.478277 3.690575 4.039966 4.717096 8 N 5.313104 5.529376 3.765493 2.877263 3.678423 9 N 2.616460 7.702603 4.771743 4.228852 4.267813 10 N 9.381585 14.713192 11.618514 11.771549 11.675604 11 C 7.292906 5.601517 4.940968 4.635947 5.254652 12 C 5.569503 5.702485 5.044308 3.066351 3.804228 13 C 4.272434 5.860087 3.017882 2.363807 3.220531 14 C 3.361206 4.936595 2.870395 1.420054 1.964821 15 C 4.589986 3.634043 2.377956 2.479663 2.554814 16 C 5.106973 2.356333 3.648633 2.807048 2.528022 17 C 6.398807 1.354613 4.111072 4.197174 3.861816 18 C 7.140357 2.381052 3.646864 5.091912 4.870651 19 C 6.778951 3.626396 2.380333 4.901914 4.870394 20 C 5.604780 4.089265 1.379772 3.785530 3.911449 21 C 2.831032 5.850503 2.895168 2.408226 2.694935 22 C 1.790738 6.716139 4.207488 2.886721 2.992605 23 C 1.699879 8.485376 6.645154 4.472742 4.395813 24 C 2.575492 8.616249 6.101977 4.932591 4.894480 25 C 4.011327 9.846521 7.102712 6.395684 6.334362 26 C 4.701168 10.925035 8.463085 7.347373 7.251083 27 C 6.083064 12.105103 9.477475 8.690083 8.586760 28 C 6.794277 12.318277 9.330261 9.183712 9.099402 29 C 6.343234 11.378567 8.118941 8.448333 8.394111 30 C 5.032519 10.118483 6.916385 7.061854 7.023628 31 C 8.221350 13.630686 10.575251 10.611221 10.519791 32 H 8.343585 5.908355 5.522092 5.654483 6.214990 33 H 4.995448 6.077784 5.630875 2.760800 3.488227 34 H 4.811945 2.562695 4.547076 2.457937 2.023244 35 H 8.134377 2.603311 4.554222 6.134676 5.851692 36 H 3.777830 6.128164 2.222030 3.386350 3.654089 37 H 2.430826 9.260367 7.713110 5.247838 5.127036 38 H 4.409217 10.957534 8.851261 7.191697 7.079970 39 H 6.766626 12.959026 10.504157 9.472623 9.352279 40 H 7.177990 11.735198 8.246305 9.077639 9.037649 41 H 4.989075 9.451371 5.975009 6.632689 6.628535 42 H 4.941553 6.250357 2.349310 3.314803 4.081716 43 H 3.894639 6.757771 3.900826 2.545276 3.487658 6 7 8 9 10 6 N 0.000000 7 N 2.271260 0.000000 8 N 2.198510 1.363786 0.000000 9 N 8.045290 6.978409 6.049593 0.000000 10 N 15.608298 14.417652 13.562493 7.627396 0.000000 11 C 1.365062 1.323933 2.092905 8.058584 15.581572 12 C 1.323549 2.218567 1.352783 6.816623 14.348966 13 C 3.612842 2.448435 1.449156 4.676347 12.130565 14 C 4.390149 3.430764 2.506586 3.796613 11.413857 15 C 4.561271 3.365370 2.991475 4.689207 12.127780 16 C 4.555693 3.910864 3.605033 5.628576 12.993186 17 C 5.281152 4.543086 4.601669 6.674745 13.789413 18 C 5.984382 4.770869 5.097714 6.923486 13.770510 19 C 5.949360 4.300116 4.653478 6.198295 12.986253 20 C 5.277391 3.569437 3.633668 5.086741 12.178284 21 C 5.814519 4.650668 3.795103 2.386895 9.960321 22 C 6.774375 5.878806 4.864121 1.344843 8.930279 23 C 8.492909 8.014526 6.831888 2.312430 7.791587 24 C 8.903462 8.065287 7.020288 1.345839 6.878462 25 C 10.327069 9.374353 8.385034 2.446150 5.402639 26 C 11.321016 10.541061 9.472461 3.729952 4.841965 27 C 12.641812 11.764977 10.741619 4.874563 3.516115 28 C 13.057236 11.953937 11.046678 5.079500 2.596642 29 C 12.212078 10.944006 10.135288 4.230711 3.518824 30 C 10.842021 9.621301 8.782936 2.842802 4.843366 31 C 14.462945 13.307156 12.430812 6.480680 1.163718 32 H 2.156135 2.102423 3.135558 9.015600 16.506303 33 H 2.152099 3.245478 2.138645 6.596095 14.032406 34 H 4.365001 4.259942 3.722245 5.829579 13.219685 35 H 6.821549 5.668192 6.107103 7.849419 14.446177 36 H 6.327494 4.812643 4.212489 2.560737 9.752416 37 H 9.207432 8.909678 7.676107 3.348009 7.726241 38 H 11.164285 10.599091 9.446182 4.087971 5.639875 39 H 13.434657 12.667077 11.596389 5.837048 3.497673 40 H 12.711954 11.289387 10.586460 4.867488 3.501684 41 H 10.255640 8.880406 8.147082 2.480602 5.660208 42 H 4.218116 2.506225 2.056305 4.786339 12.006530 43 H 3.992014 3.241199 2.081610 4.538884 11.816783 11 12 13 14 15 11 C 0.000000 12 C 2.096994 0.000000 13 C 3.485510 2.534466 0.000000 14 C 4.369661 3.301100 1.558794 0.000000 15 C 4.254299 3.830803 2.579226 1.573923 0.000000 16 C 4.424662 4.037496 3.614454 2.580707 1.401502 17 C 4.941161 5.048611 4.761382 3.854886 2.406308 18 C 5.343294 5.807171 5.146658 4.387875 2.813984 19 C 5.163304 5.631299 4.461526 3.869239 2.423299 20 C 4.619562 4.716784 3.185526 2.597415 1.398642 21 C 5.725357 4.675449 2.503609 1.484396 2.454685 22 C 6.875126 5.539419 3.569912 2.581926 3.654421 23 C 8.865824 7.195844 5.642433 4.764900 5.903352 24 C 9.069637 7.625445 5.687478 4.818637 5.814702 25 C 10.434262 9.051968 7.007583 6.189317 7.091188 26 C 11.541903 10.020332 8.132230 7.330293 8.305415 27 C 12.809833 11.344876 9.369092 8.591555 9.503319 28 C 13.081415 11.790798 9.629692 8.875818 9.657320 29 C 12.121076 10.986255 8.705834 7.964966 8.640288 30 C 10.776737 9.615063 7.362785 6.589087 7.307711 31 C 14.456802 13.200584 11.004200 10.272713 11.013347 32 H 1.081359 3.140180 4.473293 5.329030 5.011551 33 H 3.156386 1.079724 2.865377 3.405883 4.216611 34 H 4.558763 3.803956 3.847836 2.806217 2.180605 35 H 6.135695 6.767433 6.220379 5.471965 3.898326 36 H 6.012527 5.289757 2.912139 2.196164 2.686429 37 H 9.688429 7.911261 6.554577 5.712680 6.867459 38 H 11.511841 9.853749 8.178038 7.379122 8.444367 39 H 13.673411 12.126148 10.249405 9.479331 10.434677 40 H 12.512687 11.527315 9.155965 8.455347 9.008528 41 H 10.078908 9.078749 6.729260 5.976924 6.571984 42 H 3.755948 3.344710 1.087258 2.182194 2.839667 43 H 4.117387 2.780973 1.092472 2.160468 3.509964 16 17 18 19 20 16 C 0.000000 17 C 1.390312 0.000000 18 C 2.440278 1.399671 0.000000 19 C 2.789989 2.386533 1.383097 0.000000 20 C 2.400771 2.734689 2.387313 1.368763 0.000000 21 C 3.577049 4.714619 5.021587 4.297300 3.020507 22 C 4.540625 5.716120 6.140998 5.523946 4.323534 23 C 6.509216 7.707513 8.308879 7.849966 6.713139 24 C 6.610409 7.702012 8.074139 7.450168 6.351687 25 C 7.918592 8.921774 9.173601 8.488487 7.465797 26 C 9.044156 10.082921 10.427630 9.811394 8.781355 27 C 10.272408 11.248960 11.502888 10.842701 9.867715 28 C 10.513172 11.389478 11.473237 10.719973 9.824335 29 C 9.567900 10.380898 10.350823 9.527313 8.672088 30 C 8.239739 9.109637 9.147865 8.342698 7.419971 31 C 11.875506 12.704207 12.726615 11.953844 11.109839 32 H 5.085944 5.349471 5.607849 5.499263 5.186183 33 H 4.356949 5.509862 6.415307 6.289668 5.291643 34 H 1.082547 2.132202 3.404899 3.871118 3.401133 35 H 3.406583 2.146608 1.088814 2.178135 3.390798 36 H 3.964893 4.883271 4.881191 3.924838 2.707838 37 H 7.370879 8.575484 9.254351 8.864418 7.742531 38 H 9.087242 10.193266 10.675371 10.147447 9.076872 39 H 11.152719 12.153124 12.467319 11.849467 10.863994 40 H 9.981463 10.697763 10.527975 9.641102 8.875134 41 H 7.575084 8.377466 8.302810 7.425198 6.540143 42 H 4.073305 5.032128 5.120261 4.191395 2.938978 43 H 4.481668 5.720652 6.187926 5.508165 4.195056 21 22 23 24 25 21 C 0.000000 22 C 1.384719 0.000000 23 C 3.813520 2.443738 0.000000 24 C 3.545550 2.238167 1.403985 0.000000 25 C 4.824760 3.621799 2.559634 1.476033 0.000000 26 C 6.048977 4.752847 3.028088 2.515897 1.405301 27 C 7.249071 6.012358 4.416012 3.788534 2.428780 28 C 7.444503 6.358841 5.234243 4.281846 2.805999 29 C 6.493548 5.569280 4.983759 3.769794 2.428742 30 C 5.124677 4.181850 3.806116 2.488478 1.405883 31 C 8.826959 7.775741 6.641767 5.714751 4.238922 32 H 6.659041 7.861432 9.909627 10.069715 11.415247 33 H 4.677894 5.293988 6.636592 7.239155 8.686442 34 H 3.900106 4.641414 6.316610 6.645633 8.018804 35 H 6.055424 7.135277 9.253453 8.985822 10.024757 36 H 1.083971 2.089097 4.476952 3.882832 4.940528 37 H 4.860029 3.506190 1.080635 2.237081 2.944706 38 H 6.233869 4.869099 2.721038 2.752444 2.169398 39 H 8.184429 6.901168 5.068498 4.663477 3.411506 40 H 6.971531 6.208406 5.928746 4.637074 3.411898 41 H 4.493584 3.791673 4.081652 2.678947 2.152080 42 H 2.709041 3.898557 6.118810 5.923248 7.117145 43 H 2.762854 3.467137 5.207588 5.373535 6.687902 26 27 28 29 30 26 C 0.000000 27 C 1.388742 0.000000 28 C 2.417374 1.405078 0.000000 29 C 2.796309 2.432822 1.405613 0.000000 30 C 2.421718 2.796288 2.417285 1.388073 0.000000 31 C 3.726905 2.457735 1.432924 2.459687 3.727672 32 H 12.553628 13.805608 14.029745 13.026595 11.696276 33 H 9.541611 10.894438 11.456178 10.761419 9.390886 34 H 9.030503 10.314153 10.694935 9.862234 8.513776 35 H 11.274887 12.304908 12.222512 11.083634 9.934764 36 H 6.273861 7.347466 7.337023 6.238220 4.936325 37 H 2.891339 4.228049 5.281383 5.316929 4.325528 38 H 1.084123 2.131360 3.391689 3.880305 3.412179 39 H 2.149701 1.084074 2.160731 3.414778 3.880353 40 H 3.880524 3.414621 2.160999 1.084225 2.149539 41 H 3.400626 3.879501 3.401797 2.147202 1.083257 42 H 8.327691 9.478327 9.587286 8.560732 7.272145 43 H 7.705769 8.956111 9.312661 8.494931 7.167881 31 32 33 34 35 31 C 0.000000 32 H 15.391411 0.000000 33 H 12.876800 4.170896 0.000000 34 H 12.084382 5.291153 3.901581 0.000000 35 H 13.432951 6.255937 7.398885 4.272311 0.000000 36 H 8.656842 6.853361 5.460860 4.524910 5.861495 37 H 6.616368 10.747173 7.247253 7.071222 10.184430 38 H 4.587189 12.552381 9.272007 8.945072 11.550746 39 H 2.679044 14.687791 11.610239 11.126755 13.270678 40 H 2.681505 13.368910 11.389312 10.375935 11.203252 41 H 4.604027 10.953594 8.965799 7.962356 9.076105 42 H 10.912122 4.599139 3.845552 4.541469 6.155695 43 H 10.689005 5.144011 2.782075 4.537949 7.269421 36 37 38 39 40 36 H 0.000000 37 H 5.554815 0.000000 38 H 6.630814 2.218598 0.000000 39 H 8.348846 4.669094 2.453127 0.000000 40 H 6.558749 6.341762 4.964487 4.309724 0.000000 41 H 4.126439 4.810716 4.306624 4.963573 2.478976 42 H 2.694071 7.093413 8.503881 10.412110 8.894295 43 H 3.313068 6.039821 7.673482 9.779854 9.022690 41 42 43 41 H 0.000000 42 H 6.531783 0.000000 43 H 6.654480 1.781788 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): 0.3098986 0.0577927 0.0546318 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 2787.4045823665 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-56841.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 3.33D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1793 1283. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1010. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3373 2696. Error on total polarization charges = 0.00847 SCF Done: E(RB3LYP) = -1754.74508033 A.U. after 1 cycles NFock= 1 Conv=0.74D-09 -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 0.31137272D-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= 4.7113, EpsInf= 2.0906) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 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= 2.13D+03 2.46D+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= 4.34D+02 5.03D+00. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 4.76D+00 3.01D-01. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 2.54D-02 1.82D-02. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 6.65D-05 1.05D-03. 126 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 9.56D-08 2.42D-05. 48 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 1.06D-10 6.05D-07. 3 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 9.94D-14 2.45D-08. 1 vectors produced by pass 8 Test12= 4.44D-14 1.00D-09 XBig12= 1.39D-16 1.15D-09. InvSVY: IOpt=1 It= 1 EMax= 8.53D-14 Solved reduced A of dimension 823 with 132 vectors. Isotropic polarizability for W= 0.000000 569.83 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 -- -88.95672 -24.70687 -24.70463 -19.19462 -14.42938 Alpha occ. eigenvalues -- -14.37240 -14.36296 -14.34888 -14.33089 -10.30296 Alpha occ. eigenvalues -- -10.29073 -10.27608 -10.27111 -10.26903 -10.26640 Alpha occ. eigenvalues -- -10.25765 -10.25416 -10.25279 -10.24949 -10.24406 Alpha occ. eigenvalues -- -10.23710 -10.23690 -10.22819 -10.22673 -10.22547 Alpha occ. eigenvalues -- -10.22305 -10.21763 -10.20581 -10.19903 -10.17874 Alpha occ. eigenvalues -- -8.01678 -5.98040 -5.97677 -5.97460 -1.21695 Alpha occ. eigenvalues -- -1.20832 -1.08362 -1.07144 -1.00089 -0.91992 Alpha occ. eigenvalues -- -0.91112 -0.88996 -0.87114 -0.85093 -0.83954 Alpha occ. eigenvalues -- -0.83749 -0.80931 -0.77827 -0.77620 -0.75085 Alpha occ. eigenvalues -- -0.74157 -0.72250 -0.67462 -0.66497 -0.63825 Alpha occ. eigenvalues -- -0.63377 -0.61899 -0.61099 -0.60585 -0.59625 Alpha occ. eigenvalues -- -0.58213 -0.57235 -0.55211 -0.54785 -0.53462 Alpha occ. eigenvalues -- -0.52626 -0.51725 -0.50670 -0.49910 -0.49447 Alpha occ. eigenvalues -- -0.48247 -0.47199 -0.46543 -0.46308 -0.45695 Alpha occ. eigenvalues -- -0.45388 -0.44900 -0.44481 -0.43735 -0.43523 Alpha occ. eigenvalues -- -0.42921 -0.42640 -0.42208 -0.41749 -0.41288 Alpha occ. eigenvalues -- -0.41043 -0.39198 -0.38843 -0.37785 -0.37614 Alpha occ. eigenvalues -- -0.37359 -0.36678 -0.36296 -0.34909 -0.34312 Alpha occ. eigenvalues -- -0.33454 -0.32664 -0.32511 -0.31722 -0.31083 Alpha occ. eigenvalues -- -0.29435 -0.28388 -0.28260 -0.27146 -0.26183 Alpha occ. eigenvalues -- -0.25793 -0.23687 -0.19021 Alpha virt. eigenvalues -- -0.15907 -0.07934 -0.03162 -0.02176 -0.00546 Alpha virt. eigenvalues -- -0.00258 0.00158 0.00824 0.02367 0.02851 Alpha virt. eigenvalues -- 0.04680 0.05433 0.07306 0.09222 0.09318 Alpha virt. eigenvalues -- 0.09865 0.10770 0.11801 0.12833 0.13124 Alpha virt. eigenvalues -- 0.13767 0.14312 0.14569 0.15529 0.15961 Alpha virt. eigenvalues -- 0.16471 0.16536 0.16725 0.17557 0.17987 Alpha virt. eigenvalues -- 0.19045 0.19408 0.19725 0.20701 0.21274 Alpha virt. eigenvalues -- 0.22457 0.22870 0.23939 0.24496 0.25564 Alpha virt. eigenvalues -- 0.26302 0.27738 0.28497 0.29093 0.30072 Alpha virt. eigenvalues -- 0.31176 0.31788 0.33170 0.33465 0.34111 Alpha virt. eigenvalues -- 0.35233 0.36086 0.37618 0.38866 0.39193 Alpha virt. eigenvalues -- 0.40081 0.41850 0.43168 0.43796 0.45894 Alpha virt. eigenvalues -- 0.46615 0.47230 0.48121 0.48185 0.48850 Alpha virt. eigenvalues -- 0.49258 0.50195 0.50868 0.52107 0.52448 Alpha virt. eigenvalues -- 0.52727 0.52985 0.53321 0.53648 0.54259 Alpha virt. eigenvalues -- 0.54732 0.54926 0.55870 0.56294 0.56576 Alpha virt. eigenvalues -- 0.57158 0.57616 0.58116 0.58466 0.58713 Alpha virt. eigenvalues -- 0.59027 0.59996 0.60466 0.60859 0.60941 Alpha virt. eigenvalues -- 0.62546 0.62784 0.63572 0.64054 0.64742 Alpha virt. eigenvalues -- 0.64876 0.65021 0.65329 0.65731 0.66488 Alpha virt. eigenvalues -- 0.68662 0.68854 0.69202 0.70114 0.70776 Alpha virt. eigenvalues -- 0.71003 0.71486 0.72534 0.73524 0.74499 Alpha virt. eigenvalues -- 0.74784 0.75816 0.75959 0.76348 0.76969 Alpha virt. eigenvalues -- 0.77615 0.77854 0.78200 0.78878 0.79214 Alpha virt. eigenvalues -- 0.80519 0.80953 0.81591 0.81886 0.82044 Alpha virt. eigenvalues -- 0.82622 0.83189 0.84242 0.84540 0.85139 Alpha virt. eigenvalues -- 0.85527 0.86326 0.86444 0.87183 0.87477 Alpha virt. eigenvalues -- 0.88489 0.88743 0.89081 0.90081 0.91067 Alpha virt. eigenvalues -- 0.91399 0.92643 0.93118 0.93585 0.94742 Alpha virt. eigenvalues -- 0.95820 0.96539 0.97502 0.98028 0.99426 Alpha virt. eigenvalues -- 0.99970 1.01254 1.02616 1.04140 1.04802 Alpha virt. eigenvalues -- 1.06542 1.08382 1.09891 1.10292 1.11368 Alpha virt. eigenvalues -- 1.11942 1.13780 1.14901 1.14987 1.17070 Alpha virt. eigenvalues -- 1.18193 1.19075 1.21005 1.21209 1.21580 Alpha virt. eigenvalues -- 1.22520 1.23541 1.24223 1.24333 1.26396 Alpha virt. eigenvalues -- 1.26786 1.28495 1.29337 1.29880 1.30588 Alpha virt. eigenvalues -- 1.30967 1.31955 1.34043 1.34424 1.34835 Alpha virt. eigenvalues -- 1.35891 1.36182 1.36694 1.36979 1.37290 Alpha virt. eigenvalues -- 1.38829 1.39294 1.40034 1.41237 1.41666 Alpha virt. eigenvalues -- 1.42811 1.43241 1.44703 1.45461 1.46147 Alpha virt. eigenvalues -- 1.46570 1.47701 1.48289 1.48785 1.50013 Alpha virt. eigenvalues -- 1.50355 1.51802 1.51976 1.53597 1.53928 Alpha virt. eigenvalues -- 1.56262 1.57538 1.60539 1.61661 1.63260 Alpha virt. eigenvalues -- 1.65035 1.65614 1.67500 1.69290 1.70680 Alpha virt. eigenvalues -- 1.71724 1.73456 1.74044 1.75564 1.75805 Alpha virt. eigenvalues -- 1.76422 1.77381 1.78306 1.78878 1.79686 Alpha virt. eigenvalues -- 1.80500 1.80946 1.82014 1.82484 1.83411 Alpha virt. eigenvalues -- 1.84294 1.85474 1.86436 1.86934 1.87529 Alpha virt. eigenvalues -- 1.87948 1.90102 1.90233 1.90956 1.91251 Alpha virt. eigenvalues -- 1.91683 1.92616 1.93315 1.93817 1.94565 Alpha virt. eigenvalues -- 1.95348 1.95509 1.95880 1.96860 1.98333 Alpha virt. eigenvalues -- 1.99019 2.00286 2.01321 2.01453 2.02194 Alpha virt. eigenvalues -- 2.03437 2.04041 2.05194 2.05256 2.05503 Alpha virt. eigenvalues -- 2.07224 2.07978 2.08650 2.09469 2.10179 Alpha virt. eigenvalues -- 2.11035 2.11996 2.13394 2.14789 2.15579 Alpha virt. eigenvalues -- 2.17899 2.18782 2.20551 2.21323 2.23133 Alpha virt. eigenvalues -- 2.23309 2.24694 2.25361 2.26556 2.26955 Alpha virt. eigenvalues -- 2.27357 2.28510 2.29272 2.29936 2.30018 Alpha virt. eigenvalues -- 2.30824 2.31380 2.33208 2.34249 2.35359 Alpha virt. eigenvalues -- 2.36560 2.37455 2.38205 2.38716 2.39130 Alpha virt. eigenvalues -- 2.40497 2.42107 2.42224 2.43299 2.43793 Alpha virt. eigenvalues -- 2.46078 2.46176 2.46893 2.47921 2.48161 Alpha virt. eigenvalues -- 2.48430 2.49970 2.50911 2.51470 2.52032 Alpha virt. eigenvalues -- 2.53532 2.54472 2.56058 2.57641 2.58447 Alpha virt. eigenvalues -- 2.58675 2.59317 2.60426 2.61592 2.62218 Alpha virt. eigenvalues -- 2.62657 2.62990 2.63120 2.64684 2.65229 Alpha virt. eigenvalues -- 2.66086 2.67082 2.68489 2.68928 2.69760 Alpha virt. eigenvalues -- 2.70807 2.73213 2.74782 2.75979 2.76561 Alpha virt. eigenvalues -- 2.79186 2.80340 2.81001 2.81956 2.82221 Alpha virt. eigenvalues -- 2.83471 2.85776 2.87420 2.89172 2.92256 Alpha virt. eigenvalues -- 2.93873 2.94690 2.96200 2.96979 3.02401 Alpha virt. eigenvalues -- 3.03796 3.05089 3.05435 3.07349 3.10823 Alpha virt. eigenvalues -- 3.12911 3.15029 3.16726 3.17730 3.19793 Alpha virt. eigenvalues -- 3.23761 3.24709 3.28997 3.31274 3.34295 Alpha virt. eigenvalues -- 3.37252 3.39632 3.40462 3.42238 3.43060 Alpha virt. eigenvalues -- 3.46990 3.49223 3.49894 3.55298 3.66020 Alpha virt. eigenvalues -- 3.77080 3.81347 3.92100 4.01249 4.02124 Alpha virt. eigenvalues -- 4.03366 4.05868 4.09377 4.10251 4.12479 Alpha virt. eigenvalues -- 4.12918 4.14928 4.16381 4.19599 4.20131 Alpha virt. eigenvalues -- 4.26365 4.29562 4.31745 4.35967 4.39437 Alpha virt. eigenvalues -- 4.40333 4.40866 4.44637 4.51183 4.60306 Alpha virt. eigenvalues -- 4.62096 4.68352 4.75534 4.88077 5.15754 Alpha virt. eigenvalues -- 5.44654 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.288185 -0.000000 -0.000003 0.025047 -0.000025 0.000000 2 F -0.000000 9.105077 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.143226 0.000010 0.000001 0.000000 4 O 0.025047 0.000000 0.000010 8.203524 0.282953 -0.000039 5 H -0.000025 0.000000 0.000001 0.282953 0.397288 0.000003 6 N 0.000000 0.000000 0.000000 -0.000039 0.000003 6.750290 7 N 0.000000 0.000000 -0.000084 0.000076 0.000002 -0.064897 8 N -0.000029 -0.000000 -0.000290 -0.002383 -0.000150 -0.074657 9 N -0.076421 -0.000000 -0.000006 0.000193 0.000001 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000004 0.000007 0.000000 0.447237 12 C -0.000002 -0.000000 -0.000007 0.004060 -0.000307 0.504538 13 C -0.000078 0.000000 -0.003918 -0.062367 0.008154 0.005696 14 C -0.002979 -0.000018 -0.002007 0.192248 -0.024939 -0.000031 15 C 0.000831 0.004218 -0.059918 -0.034113 -0.005058 -0.000073 16 C -0.000057 -0.041503 0.001982 -0.003287 0.004169 -0.000168 17 C -0.000009 0.277091 0.000137 0.000849 -0.000079 -0.000008 18 C 0.000001 -0.043350 0.001749 -0.000004 -0.000029 0.000000 19 C -0.000002 0.004030 -0.038233 -0.000079 0.000011 0.000001 20 C -0.000057 0.000016 0.241852 0.002381 0.000372 0.000008 21 C -0.070448 0.000000 -0.003300 -0.051201 -0.003261 -0.000000 22 C 0.258049 0.000000 0.000797 -0.009196 0.001153 0.000000 23 C 0.298318 0.000000 0.000000 0.000546 -0.000147 0.000000 24 C -0.062839 0.000000 -0.000000 0.000022 -0.000004 0.000000 25 C 0.002944 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000156 -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 0.000137 -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 -0.042682 33 H 0.000041 -0.000000 0.000000 0.004682 -0.000170 -0.031973 34 H -0.000080 -0.001002 -0.000016 0.008030 0.001307 0.000001 35 H -0.000000 -0.000094 -0.000011 -0.000000 -0.000000 0.000000 36 H 0.004884 -0.000000 0.019928 0.002874 -0.000036 -0.000000 37 H -0.028676 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000017 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 0.000105 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000024 -0.000000 0.014277 0.002964 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0.001148 0.005217 -0.041289 0.217946 -0.041573 0.004799 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 -0.000010 0.000000 -0.000000 0.000000 0.000000 -0.000008 37 H -0.006070 0.002596 0.000099 0.000000 0.000003 -0.000223 38 H -0.036006 0.366351 -0.033513 0.003663 0.000556 0.005020 39 H 0.002987 -0.030470 0.373928 -0.040200 0.004329 0.000619 40 H 0.003149 0.000558 0.004409 -0.041233 0.374847 -0.030461 41 H -0.040225 0.004960 0.000496 0.003791 -0.036448 0.372054 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 0.000041 -0.000080 -0.000000 0.004884 2 F 0.000000 -0.000000 -0.000000 -0.001002 -0.000094 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000016 -0.000011 0.019928 4 O 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0.016894 0.000004 10 N 0.000000 -0.000001 0.000569 0.000546 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000047 12 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.004160 13 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.363507 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.027514 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.007070 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000039 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000012 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 0.000106 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001514 21 C -0.000091 0.000000 0.000000 -0.000000 -0.000042 -0.000670 22 C 0.002311 -0.000003 -0.000000 0.000000 -0.000319 0.000077 23 C 0.354914 0.004913 0.000006 0.000001 0.000566 0.000000 24 C -0.005789 -0.012342 -0.000182 -0.000176 -0.012800 -0.000000 25 C -0.006070 -0.036006 0.002987 0.003149 -0.040225 -0.000000 26 C 0.002596 0.366351 -0.030470 0.000558 0.004960 0.000000 27 C 0.000099 -0.033513 0.373928 0.004409 0.000496 -0.000000 28 C 0.000000 0.003663 -0.040200 -0.041233 0.003791 0.000000 29 C 0.000003 0.000556 0.004329 0.374847 -0.036448 0.000000 30 C -0.000223 0.005020 0.000619 -0.030461 0.372054 0.000000 31 C 0.000000 -0.000224 -0.006396 -0.006553 -0.000199 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000020 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000099 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 0.000086 0.000649 37 H 0.486838 0.002361 -0.000002 0.000000 -0.000010 0.000000 38 H 0.002361 0.584553 -0.005075 0.000016 -0.000142 0.000000 39 H -0.000002 -0.005075 0.564394 -0.000143 0.000015 0.000000 40 H 0.000000 0.000016 -0.000143 0.564045 -0.004923 0.000000 41 H -0.000010 -0.000142 0.000015 -0.004923 0.561513 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.526687 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.020719 43 1 S 0.001122 2 F -0.000000 3 F 0.000147 4 O -0.001494 5 H -0.000285 6 N 0.000114 7 N 0.002651 8 N -0.036067 9 N -0.000031 10 N 0.000000 11 C -0.000224 12 C -0.001025 13 C 0.377095 14 C -0.038407 15 C 0.005619 16 C 0.000003 17 C -0.000000 18 C -0.000000 19 C -0.000000 20 C 0.000026 21 C -0.002407 22 C 0.001261 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 0.001323 34 H -0.000008 35 H -0.000000 36 H 0.000077 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.020719 43 H 0.552542 Mulliken charges: 1 1 S 0.361881 2 F -0.304467 3 F -0.316317 4 O -0.566301 5 H 0.339288 6 N -0.493179 7 N -0.289065 8 N -0.269993 9 N -0.490547 10 N -0.513765 11 C 0.214453 12 C 0.290175 13 C -0.025684 14 C 0.185708 15 C 0.028566 16 C -0.202799 17 C 0.348610 18 C -0.182270 19 C -0.169628 20 C 0.289620 21 C -0.068319 22 C 0.086673 23 C -0.306906 24 C 0.289517 25 C 0.096453 26 C -0.129261 27 C -0.089555 28 C 0.101397 29 C -0.083613 30 C -0.112025 31 C 0.257120 32 H 0.130141 33 H 0.151822 34 H 0.116220 35 H 0.113289 36 H 0.175806 37 H 0.187353 38 H 0.119862 39 H 0.135621 40 H 0.135920 41 H 0.134627 42 H 0.164884 43 H 0.158688 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.361881 2 F -0.304467 3 F -0.316317 4 O -0.227013 6 N -0.493179 7 N -0.289065 8 N -0.269993 9 N -0.490547 10 N -0.513765 11 C 0.344594 12 C 0.441997 13 C 0.297887 14 C 0.185708 15 C 0.028566 16 C -0.086579 17 C 0.348610 18 C -0.068981 19 C -0.169628 20 C 0.289620 21 C 0.107487 22 C 0.086673 23 C -0.119552 24 C 0.289517 25 C 0.096453 26 C -0.009399 27 C 0.046066 28 C 0.101397 29 C 0.052307 30 C 0.022602 31 C 0.257120 APT charges: 1 1 S 0.356395 2 F -0.769133 3 F -0.339847 4 O -0.509584 5 H 0.221894 6 N -0.605672 7 N -0.287864 8 N -0.402213 9 N -0.032327 10 N -0.567655 11 C 0.283669 12 C 0.423565 13 C 0.573038 14 C 0.085487 15 C 0.318592 16 C -0.242067 17 C 0.742417 18 C 0.571426 19 C -0.789668 20 C 0.102007 21 C 0.486382 22 C -0.007197 23 C -0.594682 24 C -0.050375 25 C 0.192701 26 C -0.162728 27 C 0.064478 28 C -0.081542 29 C 0.014757 30 C -0.198528 31 C 0.452856 32 H 0.066181 33 H 0.108588 34 H 0.100693 35 H -0.053016 36 H 0.068674 37 H 0.153219 38 H 0.076566 39 H 0.047473 40 H 0.051865 41 H 0.099539 42 H 0.053613 43 H -0.021977 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.356395 2 F -0.769133 3 F -0.339847 4 O -0.287689 6 N -0.605672 7 N -0.287864 8 N -0.402213 9 N -0.032327 10 N -0.567655 11 C 0.349850 12 C 0.532153 13 C 0.604675 14 C 0.085487 15 C 0.318592 16 C -0.141374 17 C 0.742417 18 C 0.518410 19 C -0.789668 20 C 0.102007 21 C 0.555056 22 C -0.007197 23 C -0.441463 24 C -0.050375 25 C 0.192701 26 C -0.086162 27 C 0.111951 28 C -0.081542 29 C 0.066622 30 C -0.098989 31 C 0.452856 Electronic spatial extent (au): = 102068.0894 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0476 Y= -8.5813 Z= 5.8820 Tot= 10.4038 Quadrupole moment (field-independent basis, Debye-Ang): XX= -184.3994 YY= -305.0328 ZZ= -184.1658 XY= -9.2704 XZ= 35.0872 YZ= -34.7731 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 40.1333 YY= -80.5001 ZZ= 40.3668 XY= -9.2704 XZ= 35.0872 YZ= -34.7731 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1162.5765 YYY= -5534.4247 ZZZ= -5146.2752 XYY= -530.4483 XXY= -1402.7301 XXZ= -1161.2319 XZZ= 37.4976 YZZ= -2278.2047 YYZ= -1996.8604 XYZ= 180.8839 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7922.6563 YYYY= -79781.1941 ZZZZ= -109968.5106 XXXY= -8377.4365 XXXZ= -5487.7588 YYYX= -10200.5929 YYYZ= -37419.5582 ZZZX= -1246.1098 ZZZY= -51072.6534 XXYY= -12413.3980 XXZZ= -12500.0066 YYZZ= -35195.1245 XXYZ= -9052.3136 YYXZ= -1019.4263 ZZXY= -126.9793 N-N= 2.787404582366D+03 E-N=-9.680730077316D+03 KE= 1.741320653132D+03 Exact polarizability: 214.086 -55.902 464.444 6.492-229.7371030.970 Approx polarizability: 339.724-284.8711504.219 330.763********2654.349 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 --- -3.0125 -0.0009 0.0013 0.0016 1.3762 4.5855 Low frequencies --- 14.4728 17.0991 28.3518 Diagonal vibrational polarizability: 243.3896727 162.6274515 243.8728640 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 -- 14.2818 16.9847 28.3338 Red. masses -- 5.8994 5.1491 7.9851 Frc consts -- 0.0007 0.0009 0.0038 IR Inten -- 0.7408 0.2752 2.6594 Atom AN X Y Z X Y Z X Y Z 1 16 -0.07 0.01 -0.01 -0.04 0.00 -0.01 -0.16 -0.07 -0.00 2 9 0.11 0.01 -0.16 0.08 -0.06 -0.11 -0.01 -0.05 0.06 3 9 -0.07 0.02 0.00 -0.10 0.01 0.00 0.07 -0.08 0.02 4 8 -0.08 0.01 -0.00 -0.02 0.01 0.00 0.05 -0.08 -0.00 5 1 -0.08 0.02 -0.02 -0.01 -0.01 -0.02 0.05 -0.08 -0.04 6 7 0.05 -0.03 0.09 0.06 0.04 0.06 -0.01 0.25 -0.15 7 7 0.03 -0.02 0.06 0.01 0.04 0.05 0.10 0.16 0.10 8 7 -0.02 -0.01 0.06 -0.00 0.04 0.04 0.03 0.06 -0.02 9 7 -0.07 0.01 -0.00 -0.06 -0.00 -0.00 -0.02 -0.05 -0.01 10 7 0.15 -0.04 0.07 0.15 0.00 0.05 0.15 0.14 -0.01 11 6 0.07 -0.03 0.08 0.05 0.04 0.06 0.07 0.27 0.01 12 6 -0.00 -0.01 0.08 0.03 0.04 0.05 -0.04 0.11 -0.16 13 6 -0.06 0.01 0.05 -0.04 0.03 0.03 0.04 -0.07 0.02 14 6 -0.07 0.01 -0.00 -0.04 0.01 0.00 0.05 -0.08 0.01 15 6 -0.03 0.01 -0.04 -0.03 -0.01 -0.03 0.04 -0.07 0.03 16 6 0.02 0.01 -0.08 0.02 -0.03 -0.05 0.02 -0.06 0.04 17 6 0.06 0.01 -0.12 0.04 -0.05 -0.08 0.01 -0.06 0.05 18 6 0.06 0.01 -0.12 0.01 -0.05 -0.08 0.01 -0.05 0.06 19 6 0.02 0.01 -0.08 -0.04 -0.03 -0.05 0.03 -0.06 0.05 20 6 -0.03 0.01 -0.04 -0.05 -0.01 -0.03 0.04 -0.07 0.03 21 6 -0.10 0.02 -0.01 -0.07 0.01 -0.00 0.04 -0.09 0.01 22 6 -0.09 0.01 -0.01 -0.06 0.00 -0.00 -0.03 -0.08 -0.00 23 6 -0.04 0.01 -0.00 -0.03 -0.00 -0.00 -0.19 -0.05 -0.01 24 6 -0.04 0.01 0.00 -0.04 -0.01 -0.00 -0.10 -0.04 -0.01 25 6 -0.00 -0.00 0.01 -0.02 -0.01 0.01 -0.07 -0.01 -0.02 26 6 0.21 0.00 0.06 -0.21 -0.02 -0.04 0.00 0.02 0.02 27 6 0.24 -0.00 0.07 -0.17 -0.02 -0.03 0.05 0.06 0.02 28 6 0.07 -0.02 0.04 0.06 -0.00 0.03 0.03 0.06 -0.02 29 6 -0.14 -0.02 -0.00 0.24 0.01 0.07 -0.04 0.03 -0.06 30 6 -0.17 -0.02 -0.01 0.20 0.01 0.06 -0.09 -0.00 -0.06 31 6 0.11 -0.03 0.06 0.11 0.00 0.04 0.10 0.10 -0.02 32 1 0.11 -0.04 0.09 0.07 0.05 0.06 0.11 0.37 0.07 33 1 -0.03 -0.01 0.08 0.02 0.04 0.04 -0.10 0.05 -0.27 34 1 0.02 0.01 -0.08 0.05 -0.03 -0.05 0.01 -0.06 0.03 35 1 0.10 0.01 -0.16 0.02 -0.06 -0.11 -0.01 -0.05 0.09 36 1 -0.12 0.02 -0.01 -0.09 0.01 -0.01 0.09 -0.09 0.02 37 1 -0.03 0.01 0.00 -0.01 -0.01 -0.00 -0.27 -0.04 -0.02 38 1 0.35 0.02 0.08 -0.40 -0.04 -0.09 0.03 0.02 0.05 39 1 0.41 0.00 0.10 -0.32 -0.03 -0.07 0.11 0.08 0.05 40 1 -0.27 -0.04 -0.02 0.42 0.03 0.12 -0.06 0.03 -0.09 41 1 -0.33 -0.02 -0.05 0.34 0.02 0.10 -0.14 -0.03 -0.09 42 1 -0.06 0.01 0.05 -0.06 0.04 0.04 0.05 -0.08 0.11 43 1 -0.09 0.01 0.07 -0.04 0.04 0.05 0.04 -0.14 -0.04 4 5 6 A A A Frequencies -- 32.3206 42.5146 44.4590 Red. masses -- 8.3082 6.6354 9.9735 Frc consts -- 0.0051 0.0071 0.0116 IR Inten -- 0.6235 0.9781 2.2368 Atom AN X Y Z X Y Z X Y Z 1 16 -0.11 0.02 -0.08 0.10 -0.01 0.02 0.08 -0.13 0.02 2 9 -0.18 -0.02 0.17 -0.21 0.06 0.07 0.05 0.17 -0.11 3 9 0.02 0.04 -0.06 0.05 -0.04 -0.10 -0.14 -0.01 0.21 4 8 0.09 0.03 -0.03 -0.11 -0.02 -0.03 -0.04 -0.04 -0.09 5 1 0.09 0.01 -0.07 -0.11 -0.01 0.02 -0.05 -0.04 -0.05 6 7 0.29 -0.10 0.14 0.08 0.04 0.03 0.16 -0.01 0.06 7 7 0.01 -0.06 -0.06 0.25 0.02 0.14 -0.08 -0.01 -0.00 8 7 0.10 0.01 0.02 -0.01 -0.02 0.04 -0.00 -0.01 0.02 9 7 -0.03 0.02 -0.04 -0.06 -0.01 -0.02 -0.02 -0.13 -0.02 10 7 0.15 -0.04 0.02 -0.05 0.01 -0.02 0.00 0.28 -0.16 11 6 0.13 -0.12 0.02 0.29 0.05 0.13 0.02 -0.01 0.02 12 6 0.27 -0.02 0.14 -0.10 -0.01 -0.02 0.14 -0.01 0.06 13 6 0.05 0.08 -0.01 -0.07 -0.05 0.03 -0.05 -0.02 0.01 14 6 0.05 0.04 -0.02 -0.09 -0.02 -0.03 -0.05 -0.04 -0.02 15 6 0.01 0.02 -0.00 -0.06 -0.01 -0.05 -0.05 0.01 0.01 16 6 -0.04 0.01 0.05 -0.13 0.01 -0.00 0.00 0.06 -0.07 17 6 -0.12 -0.00 0.11 -0.12 0.03 0.01 -0.01 0.12 -0.02 18 6 -0.15 -0.00 0.12 -0.04 0.03 -0.03 -0.08 0.12 0.12 19 6 -0.10 0.01 0.06 0.03 0.01 -0.08 -0.13 0.07 0.20 20 6 -0.02 0.02 -0.00 0.02 -0.01 -0.08 -0.11 0.02 0.14 21 6 0.03 0.03 -0.03 -0.11 -0.01 -0.04 -0.06 -0.11 -0.01 22 6 -0.03 0.03 -0.05 -0.04 -0.01 -0.02 -0.01 -0.14 -0.01 23 6 -0.15 0.01 -0.09 0.15 -0.01 0.03 0.11 -0.12 0.03 24 6 -0.08 0.01 -0.06 0.04 -0.01 0.00 0.04 -0.12 0.00 25 6 -0.06 0.00 -0.06 0.04 -0.01 0.00 0.03 -0.07 -0.02 26 6 -0.03 -0.01 -0.06 0.01 -0.00 0.00 0.02 -0.01 0.03 27 6 0.02 -0.02 -0.04 -0.00 -0.00 -0.01 0.01 0.07 0.00 28 6 0.03 -0.02 -0.02 0.00 0.00 -0.01 0.02 0.08 -0.08 29 6 -0.01 -0.01 -0.02 0.03 -0.00 -0.01 0.03 0.02 -0.13 30 6 -0.06 0.00 -0.04 0.04 -0.00 -0.00 0.03 -0.06 -0.10 31 6 0.10 -0.03 -0.00 -0.02 0.00 -0.02 0.01 0.18 -0.12 32 1 0.09 -0.18 -0.02 0.48 0.09 0.19 -0.01 -0.02 0.02 33 1 0.37 0.02 0.23 -0.30 -0.03 -0.10 0.23 -0.00 0.08 34 1 -0.03 0.01 0.04 -0.20 0.01 0.03 0.06 0.06 -0.16 35 1 -0.22 -0.02 0.18 -0.03 0.06 -0.02 -0.09 0.15 0.16 36 1 0.06 0.03 -0.01 -0.16 -0.01 -0.06 -0.11 -0.11 0.03 37 1 -0.21 0.01 -0.11 0.25 -0.01 0.06 0.17 -0.12 0.05 38 1 -0.02 -0.00 -0.07 -0.00 -0.01 0.00 0.01 -0.02 0.09 39 1 0.06 -0.02 -0.04 -0.02 0.00 -0.01 0.00 0.12 0.04 40 1 -0.01 -0.01 -0.01 0.03 -0.00 -0.01 0.03 0.03 -0.20 41 1 -0.09 0.01 -0.04 0.06 -0.01 0.00 0.04 -0.11 -0.14 42 1 0.00 0.10 -0.06 -0.05 -0.06 0.07 -0.08 -0.01 0.02 43 1 0.06 0.14 0.04 -0.13 -0.08 0.05 -0.05 -0.00 0.02 7 8 9 A A A Frequencies -- 57.7802 62.4863 86.4469 Red. masses -- 7.3151 8.4903 8.1860 Frc consts -- 0.0144 0.0195 0.0360 IR Inten -- 0.0361 1.0042 0.2988 Atom AN X Y Z X Y Z X Y Z 1 16 -0.14 0.02 -0.05 0.18 0.02 0.02 -0.05 -0.04 -0.09 2 9 0.08 -0.04 -0.05 0.07 -0.02 0.01 -0.03 -0.08 0.11 3 9 -0.15 0.05 0.09 -0.06 0.05 0.06 -0.01 0.11 -0.05 4 8 0.01 0.02 0.00 0.07 0.04 0.02 0.08 0.10 0.04 5 1 0.01 0.03 -0.06 0.07 0.03 0.04 0.09 0.06 -0.02 6 7 -0.04 -0.06 -0.03 -0.18 -0.10 -0.03 -0.21 -0.05 0.12 7 7 0.26 -0.04 0.00 0.20 -0.05 -0.02 0.06 0.02 0.05 8 7 0.00 -0.03 -0.04 0.01 -0.02 -0.02 0.02 0.09 0.10 9 7 0.15 0.03 0.02 -0.11 0.00 -0.04 0.01 -0.09 0.04 10 7 -0.18 -0.05 -0.04 0.32 0.02 0.06 -0.04 0.24 -0.18 11 6 0.22 -0.06 0.01 0.08 -0.10 -0.02 -0.08 -0.06 0.06 12 6 -0.17 -0.04 -0.06 -0.22 -0.05 -0.03 -0.15 0.04 0.15 13 6 0.02 0.01 -0.05 0.05 0.05 -0.03 0.02 0.17 0.08 14 6 0.02 0.02 -0.01 0.06 0.04 0.01 0.02 0.11 0.05 15 6 -0.00 0.01 0.01 0.03 0.03 0.02 0.01 0.07 0.03 16 6 0.06 -0.01 -0.04 0.07 0.01 0.01 -0.01 0.03 0.08 17 6 0.00 -0.02 0.00 0.03 -0.00 0.03 0.01 -0.03 0.03 18 6 -0.13 -0.02 0.09 -0.06 -0.00 0.08 0.07 -0.03 -0.10 19 6 -0.19 0.00 0.13 -0.09 0.02 0.10 0.08 0.01 -0.14 20 6 -0.11 0.02 0.07 -0.04 0.03 0.06 0.03 0.06 -0.05 21 6 0.08 0.02 0.01 0.04 0.03 0.01 -0.02 0.05 0.05 22 6 0.06 0.02 0.00 0.02 0.02 -0.01 -0.01 -0.02 0.00 23 6 -0.10 0.03 -0.04 0.06 0.00 -0.01 -0.03 -0.12 -0.08 24 6 0.07 0.03 0.00 -0.10 -0.00 -0.04 0.01 -0.14 -0.01 25 6 0.11 0.03 0.02 -0.18 -0.01 -0.06 0.04 -0.14 0.00 26 6 0.11 0.02 0.01 -0.17 -0.01 -0.06 0.04 -0.10 0.03 27 6 0.07 0.00 0.00 -0.11 -0.01 -0.04 0.04 -0.05 0.02 28 6 0.03 0.00 0.00 -0.07 -0.01 -0.03 0.04 -0.04 -0.05 29 6 0.07 0.01 0.02 -0.14 -0.01 -0.05 0.06 -0.08 -0.08 30 6 0.11 0.03 0.03 -0.20 -0.01 -0.06 0.06 -0.13 -0.05 31 6 -0.07 -0.02 -0.02 0.12 0.00 0.01 0.01 0.07 -0.10 32 1 0.38 -0.08 0.04 0.18 -0.13 -0.01 -0.08 -0.12 0.03 33 1 -0.38 -0.04 -0.09 -0.40 -0.03 -0.04 -0.22 0.08 0.19 34 1 0.16 -0.01 -0.10 0.13 0.01 -0.02 -0.04 0.02 0.15 35 1 -0.18 -0.05 0.12 -0.10 -0.02 0.11 0.10 -0.06 -0.15 36 1 0.15 0.01 0.02 -0.02 0.03 0.00 -0.03 0.05 0.10 37 1 -0.21 0.03 -0.06 0.11 -0.00 -0.01 -0.04 -0.14 -0.12 38 1 0.13 0.02 0.00 -0.18 -0.01 -0.06 0.04 -0.11 0.07 39 1 0.05 -0.00 -0.01 -0.07 -0.01 -0.04 0.04 -0.01 0.04 40 1 0.06 0.01 0.03 -0.13 -0.01 -0.04 0.07 -0.07 -0.12 41 1 0.13 0.04 0.04 -0.23 -0.02 -0.07 0.06 -0.17 -0.08 42 1 0.01 0.02 -0.09 0.04 0.06 -0.09 -0.03 0.19 0.01 43 1 0.03 0.05 -0.03 0.07 0.09 -0.01 0.03 0.23 0.12 10 11 12 A A A Frequencies -- 105.0645 129.2504 139.4264 Red. masses -- 6.6922 7.8039 9.5777 Frc consts -- 0.0435 0.0768 0.1097 IR Inten -- 2.8967 1.6208 0.7573 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.03 0.04 -0.01 0.08 -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 0.08 3 9 -0.11 0.04 0.07 0.10 0.04 -0.18 -0.18 -0.01 0.17 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 0.10 -0.22 0.15 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 -0.00 -0.00 -0.16 -0.07 -0.02 0.10 0.00 0.01 0.16 8 7 -0.12 0.03 -0.16 -0.02 -0.09 0.04 0.09 -0.01 0.14 9 7 0.15 -0.03 0.09 0.21 0.04 0.10 0.30 0.00 0.02 10 7 0.08 0.10 0.04 0.15 0.22 -0.05 0.18 -0.26 0.06 11 6 0.17 -0.03 -0.10 -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 0.02 -0.05 0.02 0.02 -0.03 -0.03 -0.01 15 6 -0.10 0.03 0.06 0.01 0.03 -0.02 0.01 -0.02 -0.04 16 6 -0.11 0.02 0.09 0.04 0.01 -0.04 0.00 -0.01 -0.04 17 6 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.02 0.00 -0.02 18 6 0.14 0.00 -0.17 -0.15 -0.01 0.07 0.08 -0.00 -0.10 19 6 0.12 0.01 -0.15 -0.13 0.00 0.05 0.06 -0.01 -0.07 20 6 -0.03 0.03 0.00 -0.01 0.03 -0.04 -0.02 -0.02 -0.00 21 6 0.10 -0.01 0.07 0.06 0.09 0.03 0.05 -0.03 -0.01 22 6 0.12 -0.02 0.08 0.12 0.09 0.05 0.17 -0.03 0.00 23 6 -0.06 -0.04 0.03 0.03 0.00 -0.05 0.01 0.01 -0.02 24 6 0.03 -0.04 0.06 0.13 -0.01 0.04 0.17 0.02 -0.01 25 6 -0.03 -0.04 0.05 0.04 -0.07 0.03 0.08 0.07 -0.06 26 6 -0.05 -0.03 0.06 -0.03 -0.08 0.01 -0.00 0.07 -0.08 27 6 -0.08 -0.02 0.05 -0.11 -0.10 0.00 -0.11 0.09 -0.12 28 6 -0.07 -0.02 0.04 -0.12 -0.10 0.00 -0.12 0.09 -0.15 29 6 -0.08 -0.03 0.02 -0.12 -0.10 0.00 -0.10 0.08 -0.15 30 6 -0.06 -0.04 0.03 -0.04 -0.08 0.02 0.01 0.07 -0.12 31 6 -0.01 0.03 0.04 -0.02 0.00 -0.01 -0.01 -0.01 -0.09 32 1 0.29 -0.06 -0.08 -0.04 0.13 0.09 -0.19 0.06 0.10 33 1 -0.04 0.03 -0.07 0.10 -0.09 -0.09 0.05 -0.02 0.08 34 1 -0.18 0.02 0.16 0.10 0.01 -0.07 -0.03 -0.01 -0.03 35 1 0.27 0.01 -0.30 -0.22 -0.03 0.13 0.15 0.01 -0.17 36 1 0.15 -0.02 0.10 0.14 0.09 0.01 0.08 -0.03 0.00 37 1 -0.16 -0.04 0.00 -0.04 -0.02 -0.10 -0.11 0.02 -0.03 38 1 -0.04 -0.03 0.07 0.00 -0.08 0.01 0.03 0.07 -0.06 39 1 -0.08 -0.01 0.05 -0.13 -0.10 -0.01 -0.15 0.10 -0.12 40 1 -0.09 -0.03 0.01 -0.14 -0.10 0.00 -0.13 0.08 -0.17 41 1 -0.05 -0.05 0.03 -0.02 -0.07 0.03 0.04 0.05 -0.12 42 1 -0.10 0.08 -0.21 0.11 -0.20 0.14 0.01 -0.05 0.16 43 1 0.03 0.12 -0.16 -0.11 -0.28 0.02 -0.07 -0.08 0.15 13 14 15 A A A Frequencies -- 154.0025 164.3487 174.2490 Red. masses -- 8.5150 8.9530 9.4942 Frc consts -- 0.1190 0.1425 0.1698 IR Inten -- 8.5396 11.0776 1.7340 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.11 -0.08 -0.02 0.09 -0.01 0.01 -0.11 0.10 2 9 -0.03 -0.09 0.18 -0.18 0.13 -0.03 -0.11 -0.06 0.11 3 9 -0.17 0.06 0.24 -0.10 -0.18 0.15 -0.13 0.27 -0.06 4 8 -0.16 0.02 0.11 0.16 -0.07 -0.04 -0.04 0.03 -0.21 5 1 -0.18 0.12 0.11 0.18 -0.15 -0.16 -0.06 0.09 -0.03 6 7 0.09 0.04 -0.09 -0.09 -0.01 0.00 -0.05 0.00 -0.10 7 7 -0.06 -0.05 0.07 0.07 0.02 -0.01 0.07 -0.04 0.04 8 7 -0.03 -0.14 -0.01 0.12 0.04 0.03 0.17 -0.08 0.02 9 7 -0.15 0.08 -0.05 0.04 0.10 -0.01 -0.02 -0.07 -0.01 10 7 -0.08 0.07 -0.12 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 -0.06 0.01 -0.03 12 6 0.06 -0.09 -0.10 0.03 0.02 0.03 0.10 -0.06 -0.07 13 6 0.01 -0.19 0.02 0.05 0.05 0.00 0.10 -0.11 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 0.03 0.05 0.03 -0.12 -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 -0.16 17 6 0.06 -0.04 0.05 -0.02 0.01 -0.08 0.02 0.03 -0.07 18 6 0.13 -0.04 -0.05 0.05 0.01 -0.03 -0.08 0.02 -0.09 19 6 0.08 0.00 -0.03 0.05 -0.03 0.01 -0.06 0.04 -0.12 20 6 -0.00 0.03 0.07 -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 -0.10 -0.02 22 6 -0.06 0.11 -0.03 0.01 0.07 -0.02 0.02 -0.10 0.00 23 6 0.01 0.05 -0.09 0.01 0.10 -0.01 -0.05 -0.04 0.08 24 6 -0.09 0.04 -0.07 0.04 0.10 -0.00 -0.06 -0.02 0.03 25 6 -0.05 -0.01 -0.06 0.02 0.02 0.03 -0.05 -0.00 0.05 26 6 0.01 -0.03 -0.07 0.02 -0.05 -0.02 -0.03 0.01 0.08 27 6 0.09 -0.06 -0.04 -0.03 -0.16 0.02 0.01 0.01 0.10 28 6 0.11 -0.06 -0.02 -0.06 -0.17 0.11 0.02 0.01 0.12 29 6 0.08 -0.04 -0.00 -0.06 -0.11 0.16 0.00 -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 0.05 -0.04 -0.05 -0.03 -0.07 0.08 -0.01 0.03 0.11 32 1 0.00 0.14 0.06 -0.12 -0.04 -0.05 -0.17 0.06 -0.03 33 1 0.10 -0.14 -0.18 0.04 0.04 0.06 0.16 -0.09 -0.10 34 1 0.06 -0.01 0.10 -0.02 -0.07 -0.20 0.27 0.10 -0.16 35 1 0.17 -0.06 -0.11 0.06 0.06 -0.01 -0.16 -0.01 -0.02 36 1 0.04 0.10 -0.03 -0.06 -0.00 -0.14 0.01 -0.10 0.01 37 1 0.07 0.03 -0.10 -0.00 0.10 -0.01 -0.07 -0.02 0.10 38 1 -0.01 -0.03 -0.11 0.05 -0.04 -0.08 -0.05 0.01 0.09 39 1 0.12 -0.07 -0.05 -0.02 -0.23 -0.04 0.03 0.00 0.09 40 1 0.10 -0.04 0.03 -0.09 -0.13 0.24 0.02 0.00 0.10 41 1 -0.03 0.00 -0.03 -0.03 0.07 0.19 -0.05 0.01 0.09 42 1 0.15 -0.23 0.09 -0.03 0.07 -0.01 0.18 -0.13 0.07 43 1 -0.06 -0.31 -0.03 0.05 0.11 0.04 0.01 -0.19 0.02 16 17 18 A A A Frequencies -- 191.2323 221.2772 238.9269 Red. masses -- 7.4450 7.2855 6.9981 Frc consts -- 0.1604 0.2102 0.2354 IR Inten -- 1.5668 8.0252 3.5681 Atom AN X Y Z X Y Z X Y Z 1 16 -0.16 -0.01 -0.03 -0.02 -0.07 0.12 -0.01 0.06 -0.10 2 9 0.04 -0.07 0.11 0.14 -0.06 -0.02 0.05 0.04 -0.12 3 9 0.01 0.06 0.05 0.01 0.09 -0.04 -0.06 -0.01 -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 0.09 -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 -0.01 -0.01 -0.06 0.02 -0.00 0.05 0.14 -0.05 0.06 8 7 -0.03 -0.00 -0.06 0.05 -0.01 0.05 0.26 -0.09 0.05 9 7 -0.16 -0.01 -0.05 0.02 0.04 -0.10 -0.07 -0.01 0.01 10 7 0.17 0.02 0.05 0.04 0.12 -0.14 -0.01 -0.03 0.10 11 6 0.03 -0.02 -0.05 -0.03 0.01 0.03 -0.07 0.01 -0.03 12 6 -0.01 -0.00 -0.05 0.01 -0.01 0.03 0.15 -0.07 -0.06 13 6 0.01 0.01 -0.03 -0.02 -0.02 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 0.13 -0.14 0.00 0.10 16 6 0.09 0.01 0.02 -0.18 0.05 0.21 -0.27 0.01 0.19 17 6 0.06 -0.02 0.04 -0.04 0.01 0.08 -0.09 0.01 0.04 18 6 0.03 -0.02 0.03 0.02 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 0.03 -0.05 0.06 0.06 -0.11 -0.00 0.04 21 6 -0.13 -0.01 -0.04 0.03 -0.11 -0.03 0.06 0.03 -0.00 22 6 -0.25 -0.01 -0.07 0.01 -0.08 -0.03 -0.05 0.05 -0.02 23 6 0.28 0.01 0.08 -0.03 0.09 0.09 0.07 -0.03 -0.06 24 6 0.17 0.01 0.04 0.01 0.13 -0.05 0.01 -0.05 0.01 25 6 0.19 0.01 0.05 0.03 0.14 -0.08 0.02 -0.07 0.05 26 6 0.09 0.01 0.03 0.06 0.03 -0.18 -0.01 -0.01 0.11 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 -0.01 -0.15 -0.03 -0.04 0.07 0.04 29 6 -0.11 -0.01 -0.02 -0.02 -0.03 0.06 -0.01 0.01 -0.01 30 6 0.10 0.01 0.03 0.01 0.12 0.01 0.02 -0.06 0.02 31 6 -0.11 -0.00 -0.01 0.01 -0.15 -0.04 -0.03 0.08 0.05 32 1 0.06 -0.02 -0.05 -0.06 0.01 0.03 -0.21 0.07 -0.04 33 1 -0.02 -0.00 -0.05 0.02 -0.01 0.03 0.23 -0.11 -0.11 34 1 0.11 0.01 0.02 -0.22 0.05 0.26 -0.35 0.01 0.23 35 1 -0.01 -0.03 0.06 0.10 0.00 -0.11 0.13 0.02 -0.19 36 1 -0.12 -0.01 -0.02 0.07 -0.11 -0.01 0.13 0.03 -0.03 37 1 0.54 0.02 0.15 -0.07 0.15 0.15 0.16 -0.06 -0.08 38 1 0.13 0.01 0.05 0.10 0.05 -0.29 -0.02 -0.02 0.17 39 1 -0.20 -0.01 -0.04 0.04 -0.21 -0.21 -0.04 0.10 0.11 40 1 -0.17 -0.01 -0.04 -0.05 -0.06 0.20 0.00 0.02 -0.08 41 1 0.16 0.01 0.05 -0.00 0.20 0.08 0.03 -0.09 0.00 42 1 0.02 0.01 -0.05 -0.05 -0.01 0.03 0.15 -0.07 0.01 43 1 0.05 0.01 -0.05 -0.04 -0.00 0.05 -0.01 -0.08 0.08 19 20 21 A A A Frequencies -- 272.8202 283.1574 291.1724 Red. masses -- 10.9682 6.1323 6.7811 Frc consts -- 0.4810 0.2897 0.3387 IR Inten -- 2.9418 2.9959 3.1309 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 -0.03 0.18 -0.13 -0.02 0.03 -0.05 0.03 -0.06 2 9 -0.12 0.19 -0.12 -0.01 0.00 -0.01 0.00 0.04 -0.01 3 9 -0.10 0.11 -0.12 0.00 -0.04 0.01 -0.04 0.13 -0.05 4 8 0.18 0.02 0.43 -0.14 0.03 0.09 0.33 -0.09 -0.07 5 1 0.20 -0.05 0.20 -0.16 0.16 -0.03 0.38 -0.33 -0.20 6 7 0.03 0.01 -0.10 -0.04 -0.02 -0.01 0.07 0.03 0.01 7 7 0.01 -0.06 0.03 0.09 0.03 -0.07 -0.16 -0.06 0.13 8 7 0.03 -0.10 -0.01 0.12 0.07 -0.01 -0.21 -0.14 0.02 9 7 -0.13 -0.00 0.04 0.06 0.00 0.02 0.10 0.02 0.01 10 7 0.10 -0.05 -0.15 -0.12 -0.02 -0.07 -0.09 0.00 0.00 11 6 -0.00 0.02 -0.02 -0.02 -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 0.03 0.02 -0.02 -0.02 -0.02 0.03 14 6 0.09 0.06 0.13 -0.00 0.02 0.01 0.04 -0.05 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 -0.02 0.02 0.02 17 6 -0.03 0.02 -0.07 -0.01 -0.01 -0.01 0.00 0.02 0.01 18 6 -0.04 0.02 -0.07 -0.00 -0.01 -0.00 0.00 0.02 -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 -0.04 -0.04 -0.04 22 6 -0.06 0.00 0.07 -0.02 -0.01 0.01 0.01 0.01 -0.01 23 6 -0.06 0.00 0.14 0.29 0.01 0.12 0.15 0.01 0.00 24 6 -0.06 0.01 0.05 0.12 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 -0.12 -0.00 -0.03 27 6 0.01 -0.06 -0.07 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 0.12 0.01 0.05 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 -0.12 -0.01 -0.02 31 6 -0.02 -0.07 -0.17 0.19 -0.01 0.01 0.11 0.01 0.05 32 1 -0.04 0.09 0.01 -0.07 -0.07 -0.10 0.12 0.14 0.18 33 1 0.09 -0.12 -0.15 0.08 0.07 0.06 -0.14 -0.15 -0.13 34 1 -0.03 -0.01 -0.04 0.01 -0.01 -0.03 -0.04 0.02 0.03 35 1 -0.05 0.01 -0.07 0.00 -0.01 -0.01 0.01 0.01 -0.03 36 1 -0.00 0.07 0.17 0.18 0.00 0.10 -0.04 -0.03 -0.09 37 1 -0.05 0.03 0.18 0.48 0.02 0.19 0.21 0.01 0.01 38 1 0.14 -0.03 -0.06 -0.31 -0.03 -0.11 -0.20 -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 -0.01 -0.01 0.01 -0.02 0.00 0.00 41 1 0.13 -0.03 -0.07 -0.27 -0.01 -0.08 -0.18 -0.00 -0.03 42 1 0.16 -0.02 -0.08 -0.00 0.02 0.03 0.02 -0.02 -0.10 43 1 0.10 -0.01 0.02 0.02 0.01 -0.02 0.01 0.02 0.04 22 23 24 A A A Frequencies -- 311.9056 342.5158 355.2349 Red. masses -- 10.5198 7.7998 4.7347 Frc consts -- 0.6030 0.5391 0.3520 IR Inten -- 3.8670 14.8133 11.1481 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 -0.03 -0.00 0.01 2 9 -0.02 0.06 -0.04 -0.06 0.14 -0.06 -0.06 0.02 -0.03 3 9 -0.03 0.02 -0.03 -0.06 0.29 -0.10 0.01 -0.12 -0.00 4 8 -0.04 0.04 0.35 -0.11 -0.25 0.02 -0.00 0.11 -0.17 5 1 -0.05 0.14 -0.06 -0.13 -0.17 0.06 -0.02 0.18 -0.05 6 7 0.02 0.01 0.02 -0.03 -0.02 0.11 0.02 0.01 0.06 7 7 -0.03 0.00 0.02 0.02 0.09 -0.09 -0.08 0.00 0.05 8 7 -0.04 -0.00 0.01 -0.01 0.15 -0.02 -0.10 -0.01 0.01 9 7 0.01 -0.13 -0.19 -0.07 0.04 -0.01 -0.13 -0.00 -0.02 10 7 -0.04 0.13 0.17 0.01 -0.01 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 -0.07 -0.00 0.04 13 6 0.02 0.00 0.01 -0.03 -0.09 0.01 0.06 -0.02 0.02 14 6 0.04 0.06 0.04 0.02 -0.25 0.02 0.09 0.07 0.02 15 6 0.00 -0.01 0.00 0.05 -0.08 0.06 -0.01 0.02 0.00 16 6 -0.02 -0.02 0.02 0.02 -0.06 0.03 0.02 -0.01 -0.03 17 6 -0.01 -0.00 0.01 0.03 -0.04 0.01 -0.01 -0.02 -0.04 18 6 0.00 -0.01 -0.01 0.05 -0.06 0.02 -0.00 -0.02 -0.05 19 6 -0.01 0.01 -0.01 0.02 -0.13 0.04 -0.05 -0.00 -0.01 20 6 -0.02 -0.00 -0.02 0.05 -0.05 0.06 -0.06 -0.01 -0.00 21 6 0.10 0.04 0.00 0.18 -0.12 -0.00 0.34 0.00 0.11 22 6 0.05 -0.16 -0.16 -0.01 0.03 0.01 -0.00 0.01 0.01 23 6 0.07 -0.07 -0.13 0.04 0.03 -0.04 0.08 0.00 0.04 24 6 0.02 -0.03 -0.13 -0.03 0.01 -0.02 -0.06 -0.00 -0.01 25 6 0.02 0.15 -0.10 -0.00 -0.03 0.01 -0.01 0.00 0.00 26 6 0.03 0.16 -0.09 0.01 -0.02 0.03 0.03 0.00 0.01 27 6 0.01 0.04 -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 -0.03 -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 0.03 0.01 0.01 31 6 -0.07 -0.03 0.22 -0.03 0.02 -0.01 -0.04 -0.01 -0.02 32 1 0.02 0.02 0.04 0.04 -0.14 -0.06 0.07 0.02 0.09 33 1 -0.03 -0.00 0.01 -0.08 0.18 0.21 -0.11 -0.00 0.03 34 1 -0.03 -0.02 0.02 0.02 -0.06 0.04 0.05 -0.01 -0.06 35 1 0.02 -0.02 -0.04 0.07 -0.05 0.01 0.03 -0.03 -0.10 36 1 0.13 0.02 0.16 0.44 -0.10 -0.12 0.67 -0.01 0.21 37 1 0.11 -0.05 -0.09 0.11 0.01 -0.04 0.23 0.00 0.07 38 1 0.04 0.17 -0.13 0.02 -0.02 0.05 0.04 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 0.02 0.00 0.01 41 1 -0.04 0.29 0.19 0.04 -0.04 -0.00 0.07 0.01 0.01 42 1 0.06 -0.00 -0.00 -0.19 -0.07 0.19 0.18 -0.05 0.06 43 1 0.03 -0.01 -0.00 0.09 -0.11 -0.10 0.03 -0.12 -0.04 25 26 27 A A A Frequencies -- 371.3285 392.0853 399.6299 Red. masses -- 7.8657 3.1093 3.0186 Frc consts -- 0.6390 0.2816 0.2840 IR Inten -- 2.0061 16.6122 1.7595 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 -0.00 0.02 -0.01 2 9 0.07 -0.02 -0.19 -0.06 0.10 -0.05 0.05 -0.11 0.05 3 9 -0.07 0.04 0.19 0.03 0.07 0.00 0.01 -0.02 0.01 4 8 -0.00 0.03 -0.01 -0.08 0.06 -0.08 -0.02 -0.11 0.09 5 1 -0.01 0.06 0.05 -0.10 0.11 0.23 -0.01 -0.11 -0.17 6 7 0.01 -0.00 0.02 0.00 0.02 -0.05 -0.01 0.02 -0.02 7 7 -0.03 0.01 -0.01 0.00 -0.05 0.07 0.01 -0.03 0.06 8 7 -0.04 0.01 -0.01 0.03 -0.08 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 0.01 -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 0.03 -0.07 -0.05 0.03 -0.04 -0.01 13 6 0.04 -0.02 0.01 -0.06 0.16 -0.05 -0.09 0.11 -0.06 14 6 0.03 0.02 0.00 -0.02 0.03 0.00 -0.03 -0.09 -0.01 15 6 0.11 0.03 -0.11 -0.02 -0.01 0.04 -0.01 -0.00 -0.02 16 6 -0.11 0.01 0.07 0.06 -0.10 0.01 -0.00 0.09 -0.07 17 6 -0.24 -0.04 0.12 0.04 -0.11 0.02 -0.04 0.10 -0.03 18 6 -0.26 -0.04 0.22 0.04 -0.12 0.08 -0.06 0.11 -0.02 19 6 0.26 -0.06 -0.23 0.05 -0.08 0.01 0.03 0.04 -0.02 20 6 0.28 0.00 -0.20 0.03 -0.02 0.05 0.02 0.00 -0.04 21 6 0.04 0.01 0.01 -0.01 0.02 0.01 0.13 -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 0.03 0.02 -0.00 24 6 -0.01 0.00 -0.00 0.01 -0.01 0.00 -0.04 0.01 -0.01 25 6 -0.00 -0.01 0.00 0.00 0.01 -0.01 -0.02 -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 0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.03 -0.01 0.01 31 6 -0.00 0.00 -0.01 0.00 -0.01 0.01 -0.03 0.01 -0.01 32 1 0.03 -0.01 0.01 -0.05 0.10 0.05 -0.05 0.07 0.04 33 1 -0.04 0.02 0.02 0.06 -0.11 -0.11 0.04 -0.06 -0.05 34 1 -0.10 0.00 0.12 0.14 -0.10 0.05 -0.04 0.09 -0.14 35 1 -0.42 0.02 0.44 -0.00 -0.14 0.11 -0.05 0.17 0.02 36 1 0.05 0.00 0.02 -0.00 0.01 0.03 0.30 -0.05 0.00 37 1 0.03 0.01 0.02 0.00 -0.01 -0.00 0.09 0.02 0.02 38 1 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 -0.01 0.02 39 1 0.00 0.00 0.01 -0.00 -0.01 -0.01 0.06 0.01 0.03 40 1 0.01 -0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 -0.01 41 1 0.01 -0.01 -0.00 -0.01 0.02 0.00 0.06 -0.02 0.01 42 1 0.09 -0.04 0.07 -0.31 0.27 -0.41 -0.41 0.23 -0.35 43 1 0.02 -0.09 -0.03 0.09 0.54 0.15 0.10 0.49 0.12 28 29 30 A A A Frequencies -- 407.9611 445.0712 449.0915 Red. masses -- 2.9502 7.4466 7.3911 Frc consts -- 0.2893 0.8691 0.8783 IR Inten -- 0.0107 84.4474 115.7780 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.01 0.07 -0.09 0.00 -0.04 0.04 2 9 -0.00 0.01 -0.00 -0.11 -0.12 -0.09 -0.16 -0.17 -0.14 3 9 -0.00 0.00 -0.00 0.13 0.07 0.08 0.20 0.09 0.15 4 8 0.00 0.01 -0.00 0.07 -0.03 -0.04 0.03 0.02 0.07 5 1 0.00 0.00 0.02 0.10 -0.16 -0.14 0.02 -0.03 0.53 6 7 0.00 -0.00 -0.00 -0.01 -0.02 -0.03 -0.00 0.00 0.02 7 7 0.00 0.00 -0.00 0.05 0.00 -0.04 -0.01 0.00 0.02 8 7 -0.00 0.00 -0.00 0.03 0.01 -0.01 -0.01 0.00 0.00 9 7 0.00 -0.00 0.00 -0.01 -0.12 0.19 -0.01 0.07 -0.13 10 7 0.00 0.00 -0.00 0.05 0.03 -0.06 -0.06 -0.01 0.04 11 6 0.00 -0.00 -0.00 -0.00 -0.02 -0.04 -0.00 0.00 0.02 12 6 -0.00 0.00 -0.00 0.04 0.01 -0.01 -0.01 0.00 0.02 13 6 0.00 -0.01 0.00 -0.03 -0.04 0.03 0.00 -0.01 -0.01 14 6 -0.00 0.01 -0.00 -0.06 -0.01 0.08 0.02 0.02 -0.03 15 6 0.00 0.00 0.00 -0.08 0.05 0.07 -0.02 0.09 -0.03 16 6 0.00 -0.01 0.00 0.01 0.10 -0.11 -0.07 0.11 -0.06 17 6 0.00 -0.01 0.00 -0.08 -0.01 -0.15 -0.10 -0.05 -0.19 18 6 0.00 -0.01 0.00 -0.05 0.01 -0.03 0.03 -0.02 -0.08 19 6 -0.00 -0.00 0.00 0.05 -0.12 0.01 -0.05 -0.13 0.13 20 6 -0.00 0.00 0.00 0.03 0.05 0.14 0.07 0.10 0.18 21 6 -0.02 0.00 -0.00 -0.05 -0.01 0.12 0.05 0.02 -0.07 22 6 0.01 0.00 0.00 -0.01 0.00 0.14 -0.02 0.00 -0.10 23 6 -0.01 -0.00 -0.00 0.05 -0.17 0.01 -0.06 0.10 -0.01 24 6 -0.01 -0.00 -0.00 -0.05 -0.16 0.11 0.05 0.09 -0.07 25 6 0.01 0.00 0.00 -0.09 0.14 -0.02 0.11 -0.08 0.01 26 6 -0.20 -0.01 -0.05 0.02 0.12 -0.08 -0.01 -0.06 0.03 27 6 0.20 0.01 0.05 0.06 0.01 -0.05 -0.07 -0.00 0.01 28 6 0.00 -0.00 -0.00 -0.02 -0.03 -0.03 0.03 0.02 0.03 29 6 -0.20 -0.02 -0.05 0.03 0.09 0.07 -0.05 -0.06 -0.05 30 6 0.21 0.02 0.05 -0.02 0.18 0.01 0.01 -0.11 -0.01 31 6 -0.00 -0.00 -0.00 -0.07 -0.15 -0.02 0.10 0.10 0.04 32 1 0.00 -0.00 -0.00 -0.02 -0.03 -0.05 0.01 0.00 0.02 33 1 -0.00 0.00 0.00 0.06 0.01 -0.00 -0.02 0.01 0.02 34 1 0.00 -0.01 0.01 0.09 0.10 -0.10 -0.03 0.10 0.11 35 1 0.00 -0.01 -0.00 -0.02 0.16 0.06 0.14 0.16 -0.06 36 1 -0.04 0.00 -0.00 -0.05 -0.01 0.10 0.08 0.02 -0.03 37 1 0.02 -0.01 0.00 0.13 -0.28 -0.13 -0.12 0.17 0.07 38 1 -0.46 -0.03 -0.11 0.09 0.14 -0.18 -0.08 -0.08 0.09 39 1 0.42 0.03 0.10 0.13 -0.03 -0.07 -0.16 0.00 0.01 40 1 -0.45 -0.03 -0.11 0.07 0.08 0.20 -0.13 -0.06 -0.15 41 1 0.43 0.04 0.10 0.02 0.23 0.05 -0.04 -0.14 -0.04 42 1 0.02 -0.01 0.02 0.06 -0.08 0.13 0.05 -0.03 0.02 43 1 -0.01 -0.03 -0.01 -0.10 -0.16 -0.02 -0.04 -0.06 -0.02 31 32 33 A A A Frequencies -- 459.2785 481.5502 488.2733 Red. masses -- 5.5827 4.3517 1.2316 Frc consts -- 0.6938 0.5946 0.1730 IR Inten -- 0.6998 16.5273 20.3361 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.03 -0.02 -0.00 0.02 -0.01 -0.02 0.00 -0.01 2 9 0.02 0.01 0.03 0.02 -0.02 0.00 0.01 0.01 0.02 3 9 -0.04 -0.04 -0.03 -0.03 0.01 0.03 -0.01 -0.03 -0.01 4 8 -0.01 -0.03 -0.03 -0.05 0.01 -0.03 0.03 -0.02 -0.01 5 1 -0.02 -0.02 0.12 -0.08 0.07 0.49 0.01 -0.12 0.97 6 7 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.01 -0.00 0.00 7 7 0.01 0.00 -0.00 -0.02 -0.00 0.00 0.01 0.01 -0.00 8 7 0.00 0.00 0.00 -0.02 -0.01 -0.00 0.00 0.01 -0.00 9 7 -0.10 -0.04 0.04 -0.02 -0.05 0.06 0.00 -0.00 -0.01 10 7 -0.11 -0.00 -0.05 0.00 0.01 -0.03 0.00 0.01 0.02 11 6 -0.00 -0.00 -0.00 0.00 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 0.01 0.01 13 6 0.00 0.00 0.00 0.04 0.05 0.00 -0.02 -0.02 -0.00 14 6 0.01 -0.03 0.04 0.05 -0.02 0.00 -0.00 -0.01 0.01 15 6 -0.03 -0.01 0.04 0.21 -0.04 -0.18 -0.03 0.01 0.01 16 6 0.04 0.01 -0.03 -0.14 0.02 0.09 0.03 0.01 -0.02 17 6 0.01 0.04 0.00 -0.01 0.03 -0.00 0.04 0.02 -0.02 18 6 -0.05 0.04 0.01 0.07 0.03 -0.10 -0.04 0.02 0.01 19 6 0.04 0.01 -0.07 -0.20 -0.04 0.20 0.02 0.01 -0.04 20 6 -0.03 -0.02 -0.03 0.17 -0.06 -0.13 -0.03 0.01 -0.01 21 6 0.07 -0.02 0.07 -0.01 0.01 0.00 0.01 0.00 -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 -0.06 -0.05 0.00 -0.07 0.01 0.02 -0.01 0.00 24 6 0.06 -0.05 0.06 -0.00 -0.06 0.04 0.01 -0.01 -0.01 25 6 0.29 0.07 0.07 0.00 0.04 0.01 -0.01 -0.00 -0.02 26 6 0.02 0.04 -0.02 0.00 0.03 -0.01 -0.00 0.01 -0.01 27 6 -0.18 -0.01 -0.06 -0.00 0.00 -0.01 0.02 0.01 -0.01 28 6 0.09 -0.00 0.01 0.00 -0.01 -0.01 -0.00 0.00 0.01 29 6 -0.19 0.02 -0.02 -0.01 0.03 0.01 0.01 -0.00 0.00 30 6 0.02 0.07 0.01 -0.00 0.05 0.00 -0.00 -0.00 -0.01 31 6 0.30 -0.03 0.07 0.01 -0.05 0.00 -0.03 -0.00 0.01 32 1 -0.00 -0.00 -0.00 0.02 0.01 0.01 -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 0.04 0.02 -0.07 -0.40 0.02 0.27 0.02 0.01 0.07 35 1 -0.11 0.03 0.06 0.20 0.06 -0.22 -0.11 0.00 0.07 36 1 0.19 -0.02 0.07 -0.06 0.02 -0.03 -0.01 0.01 -0.03 37 1 -0.22 -0.10 -0.12 0.02 -0.11 -0.04 0.04 -0.02 -0.00 38 1 -0.13 0.03 -0.10 0.01 0.04 -0.04 0.00 0.01 -0.01 39 1 -0.41 -0.04 -0.13 -0.01 -0.00 -0.02 0.03 -0.00 -0.01 40 1 -0.44 -0.01 -0.04 -0.03 0.02 0.05 0.03 -0.00 -0.00 41 1 -0.16 0.07 -0.02 -0.01 0.06 0.01 0.00 0.00 -0.00 42 1 -0.05 0.02 -0.03 -0.08 0.09 -0.13 -0.02 -0.02 0.02 43 1 0.05 0.05 0.00 0.16 0.19 0.03 -0.02 -0.02 -0.01 34 35 36 A A A Frequencies -- 536.2641 540.0532 554.0570 Red. masses -- 6.5061 7.4471 6.2937 Frc consts -- 1.1024 1.2797 1.1383 IR Inten -- 422.3324 74.5546 9.7226 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.02 -0.06 -0.02 0.15 0.12 -0.07 -0.03 -0.01 2 9 -0.05 0.04 -0.05 -0.03 0.03 -0.03 0.02 -0.00 0.03 3 9 0.09 -0.05 0.09 0.05 -0.04 0.06 -0.01 0.04 -0.00 4 8 0.05 -0.10 0.07 0.01 -0.06 0.04 0.07 0.02 -0.02 5 1 0.08 -0.25 0.06 0.04 -0.11 -0.35 0.11 -0.18 -0.05 6 7 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.02 -0.01 -0.01 7 7 0.02 0.01 0.00 0.01 0.00 0.00 0.04 0.00 0.00 8 7 0.01 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 9 7 0.01 -0.01 0.01 0.01 -0.06 0.03 -0.14 0.00 -0.03 10 7 0.04 -0.06 -0.14 -0.07 0.11 0.22 -0.09 -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 -0.10 -0.03 -0.03 -0.05 -0.01 -0.01 -0.16 -0.04 -0.02 14 6 -0.07 -0.04 -0.06 -0.04 -0.03 -0.02 -0.14 0.05 -0.06 15 6 0.00 0.17 -0.09 0.01 0.10 -0.05 -0.04 -0.02 -0.03 16 6 0.04 -0.06 0.09 0.02 -0.03 0.06 -0.01 -0.05 -0.02 17 6 0.06 -0.14 0.02 0.03 -0.09 0.02 0.03 -0.01 0.00 18 6 0.04 -0.15 0.02 0.03 -0.10 0.00 0.04 -0.01 0.05 19 6 -0.14 0.28 -0.05 -0.10 0.16 -0.02 0.00 0.00 0.06 20 6 -0.01 0.22 -0.12 0.00 0.13 -0.08 0.07 -0.03 -0.04 21 6 0.05 -0.07 -0.02 0.02 -0.05 -0.00 0.01 0.08 0.01 22 6 -0.03 -0.03 -0.02 -0.04 -0.01 0.02 0.38 0.04 0.10 23 6 0.00 0.03 -0.04 -0.02 -0.12 0.05 0.11 -0.00 0.03 24 6 -0.02 0.03 0.05 0.01 -0.11 -0.05 -0.16 -0.00 -0.05 25 6 -0.03 0.04 0.12 0.05 -0.06 -0.18 -0.04 -0.01 -0.02 26 6 -0.02 -0.01 0.12 0.05 0.02 -0.19 0.11 0.01 0.02 27 6 -0.03 -0.02 0.11 0.04 0.05 -0.19 -0.09 -0.01 -0.03 28 6 0.01 -0.02 -0.04 -0.02 0.04 0.06 -0.14 -0.01 -0.03 29 6 -0.02 0.07 0.07 0.03 -0.09 -0.11 -0.08 -0.02 -0.02 30 6 -0.02 0.07 0.08 0.05 -0.09 -0.14 0.10 0.00 0.02 31 6 0.04 -0.03 -0.13 -0.05 -0.02 0.24 0.26 0.04 0.07 32 1 -0.02 -0.01 -0.01 -0.01 -0.00 -0.00 -0.03 -0.01 -0.02 33 1 0.04 0.01 0.02 0.02 0.00 0.01 0.08 0.01 0.02 34 1 0.14 -0.07 0.31 0.08 -0.04 0.15 -0.07 -0.05 0.02 35 1 -0.02 -0.39 -0.11 -0.00 -0.25 -0.08 0.04 -0.00 0.04 36 1 0.24 -0.08 -0.00 0.16 -0.06 0.02 -0.22 0.09 -0.04 37 1 0.06 0.01 -0.04 0.01 -0.16 -0.01 0.27 0.01 0.08 38 1 -0.02 -0.00 0.07 0.04 0.01 -0.12 0.29 0.02 0.06 39 1 -0.05 0.05 0.17 0.07 -0.07 -0.28 0.02 -0.01 -0.01 40 1 -0.05 0.06 0.16 0.06 -0.06 -0.26 0.04 -0.01 -0.00 41 1 -0.02 0.04 0.06 0.03 -0.05 -0.11 0.28 0.02 0.07 42 1 -0.13 -0.03 0.00 -0.08 -0.01 -0.01 -0.02 -0.09 0.11 43 1 -0.12 -0.03 -0.01 -0.05 0.00 -0.00 -0.33 -0.19 -0.02 37 38 39 A A A Frequencies -- 564.3330 566.9061 578.2627 Red. masses -- 3.7483 7.1466 3.6133 Frc consts -- 0.7033 1.3532 0.7119 IR Inten -- 26.4473 1.7886 47.8075 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.04 0.01 0.00 0.05 -0.00 0.02 0.01 -0.00 2 9 -0.01 -0.01 0.05 -0.01 0.01 -0.01 -0.03 0.00 0.00 3 9 -0.04 0.03 0.01 0.01 -0.02 0.01 -0.01 -0.02 0.01 4 8 0.06 0.04 -0.02 -0.01 -0.01 -0.00 -0.04 -0.01 0.01 5 1 0.11 -0.14 -0.22 -0.02 0.02 0.00 -0.05 0.10 -0.08 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 -0.00 -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 0.02 0.02 0.01 0.01 -0.04 0.02 0.10 0.01 0.01 10 7 0.03 -0.00 0.02 -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 -0.00 -0.00 -0.01 -0.02 -0.00 -0.00 13 6 -0.14 -0.03 -0.01 0.03 0.01 0.01 0.09 0.02 0.02 14 6 -0.11 0.05 -0.00 0.02 -0.01 0.03 0.07 -0.02 0.03 15 6 -0.08 -0.03 0.03 0.02 0.01 0.01 -0.01 0.01 0.06 16 6 -0.07 -0.02 0.02 0.01 0.02 0.01 -0.04 0.04 0.05 17 6 0.21 0.00 -0.17 -0.00 -0.00 0.00 0.13 -0.00 -0.13 18 6 -0.00 0.01 0.07 -0.02 -0.01 -0.02 -0.05 0.00 0.00 19 6 -0.02 -0.02 0.07 -0.02 -0.00 -0.01 -0.01 -0.01 -0.03 20 6 0.15 -0.05 -0.11 -0.00 0.01 -0.01 0.01 0.01 -0.02 21 6 0.06 0.06 0.06 -0.02 -0.04 0.02 -0.03 -0.04 -0.01 22 6 -0.11 0.03 -0.02 -0.01 -0.04 0.02 -0.13 -0.03 -0.04 23 6 -0.03 0.02 -0.01 0.00 -0.04 0.02 0.01 0.02 0.00 24 6 0.04 0.02 0.00 -0.00 -0.03 0.01 0.01 0.01 0.00 25 6 0.04 0.00 -0.00 -0.01 0.12 -0.07 -0.16 -0.02 -0.03 26 6 -0.03 -0.00 -0.02 0.01 0.11 -0.06 0.03 -0.01 0.02 27 6 0.02 -0.01 -0.00 -0.01 -0.21 0.08 -0.01 0.01 -0.00 28 6 0.06 -0.00 0.02 -0.03 -0.17 0.06 -0.20 -0.00 -0.05 29 6 0.02 -0.02 0.00 0.00 -0.24 0.05 -0.01 0.02 -0.00 30 6 -0.03 -0.01 -0.02 0.02 0.10 -0.05 0.05 -0.00 0.02 31 6 -0.09 0.03 -0.02 0.03 0.54 -0.17 0.21 -0.02 0.06 32 1 -0.03 -0.01 -0.02 0.00 0.00 -0.00 0.02 0.00 0.01 33 1 0.09 0.00 0.01 -0.00 -0.00 -0.01 -0.05 -0.00 -0.01 34 1 -0.36 -0.02 0.18 0.02 0.02 0.02 -0.18 0.04 0.14 35 1 -0.30 0.01 0.38 -0.02 -0.02 -0.03 -0.28 -0.02 0.22 36 1 0.31 0.06 0.13 -0.05 -0.04 0.04 0.05 -0.05 0.01 37 1 -0.04 0.04 0.02 0.01 -0.08 -0.04 -0.06 0.02 -0.01 38 1 -0.12 -0.01 -0.05 0.10 0.14 -0.24 0.38 0.02 0.12 39 1 -0.05 -0.03 -0.03 0.07 -0.37 -0.04 0.32 0.06 0.09 40 1 -0.05 -0.03 -0.02 -0.01 -0.27 0.23 0.30 0.04 0.06 41 1 -0.12 -0.00 -0.03 0.01 0.26 0.08 0.38 0.01 0.09 42 1 0.00 -0.08 0.10 -0.01 0.02 -0.01 0.03 0.04 -0.05 43 1 -0.27 -0.16 -0.02 0.07 0.04 0.01 0.17 0.09 0.01 40 41 42 A A A Frequencies -- 588.3322 597.5539 631.4798 Red. masses -- 3.8899 8.0171 8.8468 Frc consts -- 0.7933 1.6866 2.0785 IR Inten -- 50.4584 44.5091 562.9128 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.06 -0.01 0.02 -0.13 -0.09 0.01 -0.19 -0.03 2 9 -0.04 0.00 0.00 0.01 0.11 0.00 -0.09 -0.14 -0.10 3 9 0.00 -0.03 0.02 0.04 -0.09 0.06 -0.03 0.03 -0.05 4 8 -0.06 -0.03 0.02 0.00 -0.06 -0.07 -0.04 -0.09 -0.06 5 1 -0.09 0.16 -0.19 0.01 -0.09 -0.13 -0.08 0.04 0.07 6 7 0.02 0.01 0.02 -0.01 -0.02 -0.06 0.05 -0.00 -0.00 7 7 -0.04 0.00 0.00 0.05 -0.01 -0.04 -0.08 -0.00 -0.04 8 7 0.01 -0.00 0.00 -0.03 0.00 0.01 0.07 0.01 0.02 9 7 -0.09 -0.04 -0.06 -0.05 0.20 0.06 -0.06 0.16 0.18 10 7 0.03 0.00 -0.01 -0.01 0.02 0.07 -0.02 0.01 0.06 11 6 0.01 0.01 0.02 0.00 -0.02 -0.05 0.02 -0.00 -0.01 12 6 -0.04 -0.00 -0.00 0.05 0.01 -0.03 -0.08 0.00 -0.03 13 6 0.12 0.02 0.00 -0.03 0.02 0.10 0.15 0.02 0.08 14 6 0.10 -0.03 0.00 -0.03 -0.05 0.22 0.08 -0.08 0.05 15 6 -0.02 0.02 0.08 0.07 0.08 0.13 0.00 -0.04 -0.06 16 6 -0.05 0.05 0.07 0.11 0.14 0.09 -0.07 -0.10 -0.04 17 6 0.17 -0.01 -0.17 -0.01 0.01 0.05 0.01 -0.05 -0.08 18 6 -0.06 -0.01 0.02 -0.14 -0.05 -0.20 0.13 0.04 0.19 19 6 -0.00 0.00 -0.05 -0.18 -0.17 -0.08 0.11 0.37 0.05 20 6 -0.01 0.03 -0.01 0.08 0.04 -0.11 -0.08 0.04 0.01 21 6 -0.05 -0.06 -0.05 -0.09 -0.05 0.20 -0.04 0.09 0.06 22 6 0.25 -0.06 0.04 0.03 0.02 0.18 -0.00 0.23 0.17 23 6 0.02 -0.00 0.02 0.02 0.15 -0.07 0.02 0.01 -0.07 24 6 -0.04 -0.01 -0.01 -0.00 0.12 -0.03 -0.01 0.02 0.04 25 6 0.08 0.01 0.03 0.02 -0.04 -0.03 0.01 0.00 -0.02 26 6 -0.00 -0.00 0.02 0.02 -0.06 -0.07 0.02 -0.02 -0.09 27 6 -0.01 0.00 0.01 0.02 0.01 -0.09 0.02 -0.01 -0.09 28 6 0.10 0.01 0.02 0.01 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 -0.02 -0.03 30 6 -0.02 0.00 0.01 0.01 -0.06 -0.01 0.01 -0.00 -0.03 31 6 -0.08 -0.03 -0.03 -0.03 0.03 0.05 -0.02 0.06 0.03 32 1 0.02 0.01 0.02 -0.02 -0.01 -0.06 0.03 -0.00 -0.01 33 1 -0.10 -0.00 -0.01 0.11 -0.01 -0.05 -0.24 -0.01 -0.08 34 1 -0.21 0.04 0.19 0.17 0.14 0.09 -0.15 -0.10 0.03 35 1 -0.34 -0.05 0.28 -0.09 -0.13 -0.30 0.09 0.04 0.22 36 1 -0.39 -0.06 -0.12 -0.25 -0.05 0.12 -0.03 0.12 -0.17 37 1 0.06 -0.02 -0.00 -0.02 0.25 0.06 -0.02 0.08 0.01 38 1 -0.19 -0.02 -0.02 -0.01 -0.06 -0.04 0.02 -0.01 -0.11 39 1 -0.21 0.00 -0.02 -0.00 -0.00 -0.11 0.03 -0.05 -0.12 40 1 -0.18 -0.00 -0.03 -0.00 -0.00 -0.11 0.00 -0.02 -0.05 41 1 -0.18 -0.02 -0.04 -0.01 -0.07 -0.03 -0.00 0.01 -0.02 42 1 0.04 0.05 -0.08 -0.12 0.05 0.03 -0.02 0.08 -0.04 43 1 0.21 0.11 0.01 0.10 0.11 0.08 0.32 0.18 0.08 43 44 45 A A A Frequencies -- 648.8757 659.0076 660.6217 Red. masses -- 6.5609 4.2064 7.1960 Frc consts -- 1.6276 1.0763 1.8503 IR Inten -- 340.5600 39.3457 61.9501 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.11 0.05 0.00 0.01 0.00 -0.01 -0.02 0.03 2 9 0.04 0.08 0.05 0.02 0.03 0.03 0.02 0.04 0.03 3 9 0.06 -0.02 0.06 0.01 0.01 0.02 0.03 -0.00 0.02 4 8 -0.01 -0.09 -0.00 0.02 0.01 0.01 -0.00 -0.03 0.01 5 1 0.00 -0.07 -0.30 0.04 -0.10 0.03 -0.00 -0.01 -0.12 6 7 0.00 0.01 0.04 0.15 -0.01 -0.00 -0.02 0.01 0.02 7 7 -0.03 0.01 0.02 -0.19 -0.02 -0.08 0.02 0.01 0.02 8 7 0.04 0.00 -0.01 0.30 0.02 0.10 -0.03 -0.00 -0.02 9 7 -0.03 0.01 0.06 0.03 -0.01 -0.01 -0.01 -0.05 0.04 10 7 0.00 0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.05 0.01 11 6 -0.00 0.01 0.03 0.04 -0.01 -0.03 -0.01 0.01 0.02 12 6 -0.03 0.00 0.02 -0.21 -0.00 -0.09 0.02 -0.00 0.03 13 6 -0.02 -0.03 -0.08 -0.04 0.02 0.08 -0.01 -0.02 -0.06 14 6 0.03 -0.05 -0.10 -0.07 0.02 -0.03 0.02 -0.01 -0.06 15 6 0.07 0.03 -0.02 -0.04 0.01 0.01 0.05 0.01 -0.04 16 6 -0.01 0.06 0.07 0.02 -0.00 -0.01 -0.02 0.02 0.03 17 6 0.06 0.00 -0.01 -0.01 0.01 0.03 0.03 0.00 -0.01 18 6 -0.11 -0.05 -0.09 -0.01 -0.01 -0.03 -0.05 -0.02 -0.03 19 6 -0.03 -0.15 -0.11 -0.03 -0.06 0.00 0.00 -0.07 -0.05 20 6 -0.09 0.04 0.08 0.04 -0.00 -0.02 -0.06 0.02 0.06 21 6 0.04 0.26 -0.16 0.01 -0.00 0.01 0.02 0.10 -0.08 22 6 0.01 0.30 -0.05 -0.02 -0.02 -0.02 -0.00 0.11 -0.03 23 6 -0.01 -0.10 0.02 0.00 -0.00 0.01 0.00 -0.10 0.02 24 6 0.03 -0.09 0.03 -0.05 -0.00 -0.02 0.01 -0.06 0.02 25 6 -0.00 0.05 -0.02 0.00 -0.01 0.00 0.00 -0.07 0.02 26 6 -0.03 0.14 0.06 0.02 -0.02 -0.01 0.06 -0.24 -0.18 27 6 -0.02 -0.02 0.12 -0.00 0.00 -0.02 0.07 0.04 -0.28 28 6 -0.01 -0.04 0.01 0.01 0.01 0.00 0.00 0.07 -0.02 29 6 0.03 -0.09 -0.06 -0.01 0.02 0.02 -0.07 0.22 0.21 30 6 0.02 0.06 -0.12 0.00 -0.01 0.03 -0.07 -0.06 0.32 31 6 0.00 -0.08 0.02 -0.00 0.02 -0.01 0.00 0.22 -0.09 32 1 0.01 -0.00 0.03 0.01 -0.00 -0.03 -0.00 0.00 0.02 33 1 -0.10 0.02 0.04 -0.73 -0.03 -0.24 0.07 0.01 0.06 34 1 -0.02 0.06 0.08 0.04 0.00 -0.02 -0.06 0.02 0.05 35 1 -0.20 -0.11 -0.04 0.00 -0.02 -0.05 -0.09 -0.04 -0.00 36 1 0.15 0.29 -0.40 0.13 -0.01 0.07 0.06 0.11 -0.16 37 1 -0.11 -0.09 0.03 0.13 -0.01 0.03 -0.03 -0.14 -0.05 38 1 -0.00 0.15 0.01 -0.02 -0.03 -0.00 0.05 -0.25 -0.11 39 1 0.01 -0.06 0.09 -0.05 0.01 -0.03 0.06 0.08 -0.25 40 1 0.03 -0.09 -0.00 -0.05 0.02 0.00 -0.06 0.23 0.16 41 1 0.03 0.10 -0.09 -0.02 -0.01 0.02 -0.06 -0.10 0.29 42 1 -0.10 -0.01 -0.10 -0.03 0.01 0.15 -0.03 -0.02 -0.07 43 1 0.01 0.05 -0.03 -0.17 -0.00 0.16 0.00 0.00 -0.05 46 47 48 A A A Frequencies -- 671.8250 691.5583 694.0550 Red. masses -- 3.3515 3.5221 5.7386 Frc consts -- 0.8912 0.9924 1.6287 IR Inten -- 6.9796 38.0921 26.1456 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 -0.00 0.03 4 8 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.02 -0.05 -0.01 5 1 0.00 -0.00 -0.04 0.00 0.00 -0.00 -0.05 0.06 0.04 6 7 0.02 0.00 0.01 0.25 0.01 0.07 0.02 0.01 0.05 7 7 -0.02 0.00 -0.00 0.21 0.01 0.05 0.03 0.02 0.04 8 7 0.04 0.00 0.01 -0.07 -0.00 -0.02 -0.02 -0.01 -0.03 9 7 -0.19 -0.02 -0.05 -0.00 0.00 0.00 0.07 -0.03 0.01 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 -0.05 0.01 0.03 12 6 -0.03 -0.00 -0.00 -0.11 -0.00 -0.02 -0.02 -0.01 0.03 13 6 -0.02 -0.01 -0.02 -0.01 -0.01 -0.00 0.11 -0.01 -0.09 14 6 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.08 -0.04 -0.01 15 6 -0.05 0.00 0.04 0.03 -0.00 -0.03 -0.26 0.01 0.30 16 6 0.02 -0.01 -0.01 -0.01 0.00 0.01 0.09 0.01 -0.04 17 6 -0.02 -0.00 0.01 0.01 0.00 -0.01 -0.09 -0.00 0.06 18 6 0.02 -0.00 -0.01 -0.01 -0.00 0.01 0.07 0.02 -0.07 19 6 -0.02 0.02 0.02 0.01 -0.00 -0.01 -0.10 0.06 0.09 20 6 0.05 -0.00 -0.05 -0.03 0.00 0.03 0.24 -0.03 -0.23 21 6 0.04 0.00 0.01 -0.00 -0.01 0.01 -0.02 0.09 -0.09 22 6 0.09 -0.01 0.01 -0.00 -0.01 0.00 -0.02 0.10 -0.06 23 6 -0.03 -0.01 -0.01 -0.00 0.00 -0.00 0.02 -0.05 0.01 24 6 0.31 0.01 0.08 0.00 0.00 0.00 -0.08 -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 -0.03 -0.00 -0.00 -0.00 0.03 0.01 0.01 27 6 0.06 0.01 0.01 0.00 -0.00 0.00 -0.02 0.01 -0.00 28 6 -0.09 -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 -0.03 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 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 32 1 -0.01 -0.00 0.00 -0.79 -0.03 -0.20 -0.12 -0.00 0.01 33 1 -0.10 -0.00 -0.02 -0.35 -0.00 -0.08 -0.05 0.01 0.06 34 1 0.08 -0.01 -0.06 -0.05 0.00 0.04 0.51 0.01 -0.32 35 1 0.02 -0.00 -0.02 -0.00 0.00 0.00 0.00 0.02 0.01 36 1 -0.18 0.01 -0.04 -0.00 -0.01 0.02 -0.12 0.11 -0.24 37 1 -0.69 -0.02 -0.18 -0.00 0.01 -0.00 0.14 -0.06 0.02 38 1 0.11 0.00 0.02 0.00 -0.00 -0.00 -0.02 0.00 0.01 39 1 0.32 0.03 0.07 0.00 -0.00 0.00 -0.09 0.00 -0.02 40 1 0.30 0.03 0.08 0.00 -0.00 -0.00 -0.09 0.01 0.01 41 1 0.07 0.01 0.03 0.00 -0.00 -0.00 -0.01 0.01 0.04 42 1 -0.01 -0.01 0.00 -0.01 -0.01 -0.03 0.10 -0.01 -0.13 43 1 -0.04 -0.01 -0.00 0.00 0.00 -0.00 0.15 0.02 -0.10 49 50 51 A A A Frequencies -- 740.9218 741.9716 765.2492 Red. masses -- 3.5141 4.2235 6.5997 Frc consts -- 1.1366 1.3699 2.2771 IR Inten -- 50.5483 58.1330 23.1442 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.01 -0.03 -0.01 0.02 0.04 0.00 -0.00 -0.01 2 9 0.03 0.02 0.03 -0.04 -0.03 -0.05 -0.09 -0.05 -0.11 3 9 0.03 0.02 0.02 -0.04 -0.04 -0.04 -0.17 -0.15 -0.16 4 8 0.00 0.04 0.03 -0.00 -0.05 -0.05 0.02 0.03 0.02 5 1 -0.00 0.06 0.04 0.01 -0.09 -0.05 0.04 -0.05 -0.04 6 7 -0.01 0.02 0.05 0.01 -0.02 -0.07 -0.01 0.02 0.06 7 7 -0.02 0.02 0.03 0.03 -0.02 -0.05 -0.03 0.03 0.02 8 7 0.04 -0.01 -0.03 -0.05 0.01 0.05 0.11 -0.01 -0.03 9 7 -0.03 0.05 0.06 0.00 -0.07 -0.10 0.01 0.01 0.03 10 7 0.01 0.01 0.03 0.02 -0.01 -0.04 -0.01 0.01 0.02 11 6 -0.01 0.02 0.04 0.01 -0.03 -0.06 -0.01 0.02 0.05 12 6 -0.02 -0.02 0.03 0.02 0.03 -0.05 -0.02 -0.02 0.04 13 6 0.02 -0.02 -0.15 -0.06 0.02 0.21 -0.13 -0.08 -0.22 14 6 0.01 0.03 -0.08 -0.02 -0.04 0.11 -0.00 0.02 -0.06 15 6 -0.04 -0.01 -0.04 0.08 0.01 0.04 0.20 0.12 0.09 16 6 -0.02 -0.04 -0.03 0.04 0.06 0.05 0.13 0.29 0.15 17 6 0.01 0.01 0.00 -0.01 -0.01 -0.00 -0.02 -0.03 -0.01 18 6 -0.02 -0.01 -0.01 0.02 0.01 0.02 0.10 -0.02 0.11 19 6 -0.01 -0.03 -0.01 0.02 0.04 0.01 0.08 -0.05 0.08 20 6 0.00 0.01 0.00 -0.01 -0.00 0.00 0.03 -0.01 0.05 21 6 0.01 -0.11 0.01 0.02 0.15 0.01 0.00 -0.02 0.00 22 6 -0.04 -0.02 0.06 0.02 0.01 -0.09 -0.02 -0.00 0.01 23 6 0.08 0.03 0.02 0.07 -0.03 0.02 0.00 0.01 0.01 24 6 0.03 0.02 0.05 0.06 -0.02 -0.05 -0.02 0.01 0.02 25 6 -0.19 -0.00 -0.02 -0.15 -0.02 -0.07 0.00 0.01 0.02 26 6 0.08 -0.02 0.00 0.06 0.04 0.04 0.00 -0.02 -0.01 27 6 -0.09 -0.03 -0.04 -0.09 0.02 0.01 0.01 -0.02 -0.00 28 6 0.19 0.01 0.03 0.16 0.02 0.06 -0.01 -0.00 -0.01 29 6 -0.09 -0.00 -0.05 -0.09 -0.01 0.02 0.01 0.01 -0.01 30 6 0.10 0.03 -0.01 0.07 -0.02 0.06 0.00 0.02 -0.02 31 6 -0.06 0.01 0.01 -0.04 -0.02 -0.04 -0.00 0.01 0.01 32 1 0.00 0.01 0.04 0.00 -0.01 -0.06 0.01 -0.01 0.04 33 1 -0.07 0.01 0.07 0.08 -0.01 -0.09 -0.18 0.02 0.07 34 1 -0.06 -0.04 -0.04 0.06 0.06 0.09 0.26 0.28 0.38 35 1 -0.01 -0.02 -0.03 0.03 0.04 0.04 0.16 0.14 0.17 36 1 -0.13 -0.11 0.00 0.09 0.15 -0.00 -0.19 -0.03 0.02 37 1 -0.59 0.03 -0.14 -0.53 -0.04 -0.15 0.03 0.01 0.01 38 1 0.35 0.00 0.02 0.26 0.05 0.14 -0.02 -0.02 -0.04 39 1 -0.19 -0.04 -0.06 -0.17 0.02 -0.01 0.00 -0.01 -0.00 40 1 -0.22 -0.01 -0.08 -0.19 -0.02 -0.02 0.00 0.01 -0.01 41 1 0.30 0.01 0.01 0.23 0.03 0.13 -0.01 -0.01 -0.04 42 1 0.11 -0.05 -0.11 -0.18 0.06 0.16 -0.11 -0.09 -0.18 43 1 -0.04 -0.08 -0.15 0.03 0.11 0.21 -0.17 -0.06 -0.17 52 53 54 A A A Frequencies -- 786.1599 793.5045 811.5704 Red. masses -- 6.9323 1.8090 3.6235 Frc consts -- 2.5244 0.6711 1.4061 IR Inten -- 15.1550 54.4431 108.0858 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.03 0.01 -0.00 0.00 -0.00 0.02 0.00 2 9 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 3 9 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.04 0.04 0.03 4 8 0.00 0.05 0.02 -0.00 0.00 0.00 -0.00 -0.07 -0.07 5 1 0.01 0.04 -0.00 0.00 0.00 -0.01 0.01 -0.11 -0.07 6 7 -0.00 0.01 0.02 0.00 -0.00 -0.00 -0.02 0.02 0.06 7 7 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.02 0.04 0.01 8 7 0.03 -0.01 -0.02 -0.01 0.00 0.00 0.08 -0.01 -0.04 9 7 -0.02 0.15 0.04 -0.04 -0.00 -0.01 0.04 -0.09 -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 -0.00 -0.00 -0.01 0.02 0.04 12 6 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.01 0.04 13 6 0.01 -0.01 -0.08 0.00 0.01 0.01 -0.01 -0.10 -0.18 14 6 -0.01 0.01 -0.01 -0.00 -0.00 -0.01 0.00 -0.01 0.14 15 6 -0.00 0.01 -0.02 -0.00 0.01 0.00 0.04 -0.07 0.01 16 6 0.00 -0.00 -0.01 -0.00 0.01 0.00 0.03 -0.07 -0.04 17 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 18 6 -0.00 -0.01 0.02 0.01 -0.00 -0.00 -0.06 0.03 -0.01 19 6 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.08 -0.03 20 6 0.00 0.00 0.01 0.00 -0.00 0.00 -0.04 -0.01 -0.01 21 6 -0.01 -0.13 0.03 -0.01 -0.01 -0.02 0.00 0.20 0.17 22 6 -0.02 0.03 0.09 0.03 0.01 0.01 -0.02 -0.09 -0.04 23 6 -0.01 -0.10 -0.07 -0.17 -0.00 -0.04 -0.03 0.06 0.01 24 6 0.06 -0.05 -0.13 0.13 0.00 0.04 0.01 0.04 -0.01 25 6 0.04 -0.07 -0.19 -0.08 -0.00 -0.01 -0.01 -0.00 -0.01 26 6 -0.02 0.31 -0.00 0.01 -0.01 0.00 0.00 0.01 0.01 27 6 -0.02 0.24 -0.02 -0.04 -0.01 -0.01 -0.01 0.02 0.00 28 6 -0.02 0.04 0.12 0.08 0.00 0.01 0.01 0.01 0.01 29 6 -0.03 -0.20 0.14 -0.04 0.00 -0.01 -0.01 -0.02 0.00 30 6 -0.03 -0.21 0.19 0.00 0.01 -0.01 -0.00 -0.03 0.01 31 6 0.03 -0.05 -0.13 -0.03 0.00 -0.00 -0.00 -0.01 -0.01 32 1 0.00 0.00 0.02 -0.00 0.00 -0.00 0.01 -0.02 0.02 33 1 -0.04 -0.00 0.03 0.01 -0.00 -0.00 -0.21 0.03 0.06 34 1 -0.07 -0.00 0.05 0.03 0.01 -0.01 -0.40 -0.07 0.15 35 1 0.05 0.00 -0.04 -0.01 0.00 0.02 0.08 -0.03 -0.21 36 1 -0.07 -0.13 0.03 0.10 -0.01 -0.00 -0.45 0.20 0.21 37 1 0.08 -0.02 0.06 0.86 0.01 0.22 0.19 0.07 0.07 38 1 -0.07 0.27 0.28 0.22 0.01 0.04 0.00 0.01 0.04 39 1 0.02 0.11 -0.14 0.04 -0.00 0.01 -0.00 0.02 -0.00 40 1 0.02 -0.17 -0.02 0.08 0.01 0.02 0.02 -0.02 -0.02 41 1 -0.07 0.06 0.42 0.26 0.02 0.05 0.03 -0.02 0.03 42 1 0.07 -0.03 -0.05 0.01 0.01 0.01 -0.10 -0.07 -0.26 43 1 -0.03 -0.05 -0.09 -0.00 0.00 0.01 0.14 0.04 -0.17 55 56 57 A A A Frequencies -- 845.8681 847.3638 854.1818 Red. masses -- 1.4907 1.3625 1.6252 Frc consts -- 0.6284 0.5764 0.6987 IR Inten -- 75.0908 10.0855 151.9527 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.02 2 9 -0.00 -0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.00 3 9 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 4 8 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.01 -0.02 -0.00 5 1 -0.00 0.02 0.04 0.00 -0.01 -0.00 0.00 -0.04 -0.04 6 7 -0.01 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 7 7 -0.00 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 -0.00 9 7 0.00 -0.02 -0.00 0.01 -0.00 0.00 -0.01 -0.01 -0.00 10 7 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.00 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 0.00 -0.00 0.00 13 6 -0.04 -0.03 -0.02 0.01 0.00 -0.00 0.02 0.00 -0.00 14 6 0.02 -0.00 0.01 -0.01 0.00 0.00 -0.01 0.01 0.01 15 6 0.04 -0.01 -0.05 -0.01 0.00 0.00 -0.01 0.02 -0.01 16 6 -0.11 -0.03 0.08 0.01 0.00 -0.01 0.05 0.00 -0.06 17 6 0.01 0.00 -0.01 -0.01 -0.00 0.00 -0.09 -0.01 0.07 18 6 0.05 0.03 -0.06 0.00 -0.00 0.00 0.13 -0.01 -0.09 19 6 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.02 -0.02 0.01 20 6 -0.01 0.01 0.01 0.00 0.00 0.00 -0.02 0.03 0.02 21 6 -0.00 0.03 0.03 -0.01 0.00 -0.00 -0.03 0.02 -0.00 22 6 -0.00 -0.03 0.01 0.00 0.00 0.00 0.01 -0.01 0.01 23 6 -0.01 0.03 0.03 0.01 -0.00 0.01 -0.01 0.02 0.05 24 6 -0.01 0.01 0.01 -0.04 -0.00 -0.01 -0.00 0.00 0.02 25 6 0.01 0.00 0.00 0.06 0.00 0.01 -0.00 0.00 0.00 26 6 -0.01 0.02 -0.01 -0.11 -0.01 -0.03 0.01 0.01 -0.00 27 6 -0.00 0.02 -0.01 -0.09 -0.00 -0.02 0.01 0.01 -0.01 28 6 0.00 0.00 0.01 0.04 0.00 0.01 -0.00 0.00 0.00 29 6 0.00 -0.02 0.00 0.04 0.00 0.01 -0.00 -0.02 -0.00 30 6 0.00 -0.02 0.01 0.03 -0.00 0.01 -0.00 -0.02 0.00 31 6 -0.00 -0.00 -0.00 -0.02 -0.00 -0.01 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 -0.10 0.01 -0.01 0.01 -0.00 0.00 -0.02 0.00 0.00 34 1 0.68 -0.03 -0.50 -0.06 0.00 0.05 -0.38 0.00 0.26 35 1 -0.31 0.02 0.32 0.00 -0.00 0.00 -0.55 -0.03 0.61 36 1 -0.05 0.03 0.07 0.04 0.00 0.01 0.18 0.01 0.06 37 1 -0.01 0.04 0.06 0.01 0.01 0.03 -0.05 0.04 0.06 38 1 0.04 0.02 0.02 0.64 0.05 0.16 -0.05 0.01 -0.01 39 1 0.05 0.01 -0.01 0.60 0.05 0.14 -0.04 -0.00 -0.03 40 1 -0.01 -0.02 -0.02 -0.24 -0.02 -0.06 0.03 -0.01 -0.01 41 1 -0.02 -0.02 0.01 -0.25 -0.02 -0.06 0.02 -0.01 0.01 42 1 -0.08 -0.02 -0.04 0.02 0.00 -0.00 0.03 0.00 -0.02 43 1 0.01 0.02 -0.00 0.01 -0.00 -0.00 0.03 0.01 -0.00 58 59 60 A A A Frequencies -- 858.6332 864.2727 872.6129 Red. masses -- 1.4672 3.1537 1.5948 Frc consts -- 0.6373 1.3879 0.7155 IR Inten -- 15.4741 340.6728 25.2565 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.01 0.00 -0.05 -0.00 -0.00 0.00 2 9 0.00 0.00 0.00 0.02 0.02 0.04 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.04 -0.03 -0.04 0.00 0.00 0.00 4 8 -0.00 -0.01 -0.00 -0.03 -0.13 -0.01 0.00 0.01 0.00 5 1 0.00 -0.03 0.00 -0.01 -0.26 0.02 0.00 0.01 0.00 6 7 0.04 0.00 0.02 -0.01 0.01 0.01 0.00 -0.00 -0.00 7 7 0.01 0.01 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 8 7 0.05 -0.00 0.01 -0.02 -0.00 -0.02 0.00 0.00 0.00 9 7 0.00 -0.01 -0.00 -0.01 -0.05 -0.02 0.02 0.00 0.01 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.01 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 0.02 -0.02 0.01 0.00 0.00 -0.00 13 6 0.01 -0.00 -0.01 0.17 0.07 -0.02 -0.01 -0.00 0.00 14 6 -0.01 0.00 -0.00 -0.11 0.05 0.01 0.01 -0.00 -0.00 15 6 0.00 0.00 -0.01 -0.07 0.09 -0.09 0.00 -0.00 0.00 16 6 -0.01 0.00 0.00 -0.05 0.05 -0.02 0.00 -0.00 0.00 17 6 0.00 -0.00 -0.00 0.02 -0.01 -0.04 0.00 0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 -0.06 0.10 -0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 0.02 -0.08 0.03 -0.00 0.00 -0.00 20 6 0.00 0.00 0.00 0.05 0.04 0.01 -0.00 -0.00 -0.00 21 6 0.00 0.02 0.01 -0.08 0.08 0.01 0.00 -0.00 -0.00 22 6 -0.00 -0.01 0.00 0.03 -0.03 0.01 -0.01 0.00 -0.00 23 6 -0.00 0.01 0.02 -0.02 0.06 0.12 0.03 -0.00 0.01 24 6 -0.00 0.00 0.01 -0.01 0.02 0.05 -0.07 -0.00 -0.02 25 6 -0.00 0.00 0.00 0.00 0.01 0.01 0.12 0.01 0.03 26 6 0.00 0.01 -0.00 0.01 0.03 -0.01 -0.04 -0.00 -0.01 27 6 0.00 0.01 -0.01 0.02 0.03 -0.03 -0.02 -0.00 -0.00 28 6 -0.00 0.00 0.00 -0.00 0.01 0.01 0.08 0.01 0.02 29 6 -0.00 -0.01 -0.00 -0.01 -0.05 -0.00 -0.11 -0.01 -0.03 30 6 -0.00 -0.01 0.00 -0.01 -0.04 0.01 -0.10 -0.01 -0.02 31 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 -0.00 -0.01 32 1 0.11 -0.00 0.02 -0.02 0.02 0.01 0.00 -0.00 -0.00 33 1 0.95 0.01 0.21 -0.12 -0.02 -0.02 0.00 0.00 -0.00 34 1 0.05 0.00 -0.02 0.21 0.05 -0.06 -0.01 -0.00 0.00 35 1 -0.01 0.00 0.01 0.35 0.01 -0.21 -0.01 0.00 0.00 36 1 -0.03 0.02 0.03 0.50 0.06 0.21 -0.03 -0.00 -0.01 37 1 -0.00 0.02 0.03 -0.15 0.11 0.16 -0.08 -0.01 -0.02 38 1 -0.01 0.01 0.00 -0.05 0.02 0.00 0.13 0.01 0.03 39 1 -0.00 0.00 -0.01 -0.04 0.00 -0.07 0.14 0.01 0.04 40 1 0.01 -0.01 -0.01 0.10 -0.03 -0.02 0.72 0.06 0.18 41 1 0.00 -0.01 0.01 0.07 -0.03 0.03 0.57 0.04 0.14 42 1 0.00 -0.00 -0.03 0.34 0.04 -0.04 -0.02 -0.00 0.00 43 1 -0.00 0.01 0.01 0.11 -0.04 -0.07 -0.01 0.00 0.00 61 62 63 A A A Frequencies -- 889.1574 895.9553 897.2492 Red. masses -- 2.5058 2.9377 1.3973 Frc consts -- 1.1672 1.3894 0.6628 IR Inten -- 204.1743 3.4051 5.5969 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.00 0.07 0.02 -0.00 -0.06 0.00 -0.00 -0.00 2 9 -0.01 -0.01 -0.01 -0.03 -0.02 -0.03 -0.00 -0.00 -0.00 3 9 0.01 0.01 0.01 0.02 0.02 0.02 0.00 0.00 0.00 4 8 0.00 0.03 -0.01 0.03 0.13 0.01 -0.00 -0.00 0.00 5 1 0.04 -0.13 0.03 0.04 0.08 -0.01 -0.00 0.01 0.00 6 7 -0.00 0.01 0.03 -0.00 -0.00 0.01 0.03 -0.00 0.00 7 7 -0.00 0.02 -0.00 0.00 0.03 -0.02 0.03 -0.00 0.01 8 7 0.03 -0.01 -0.02 0.02 -0.01 0.00 0.01 0.00 0.00 9 7 -0.02 0.03 -0.03 -0.02 -0.05 0.00 0.00 -0.00 0.00 10 7 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.01 0.01 0.01 0.00 0.00 -0.00 -0.17 -0.01 -0.04 12 6 -0.01 -0.02 0.01 -0.00 0.01 0.00 0.02 0.00 0.00 13 6 0.06 -0.03 -0.07 -0.06 -0.09 -0.00 -0.00 0.01 0.00 14 6 -0.08 0.00 0.08 0.04 -0.07 0.03 0.00 0.00 -0.00 15 6 0.04 -0.02 0.00 0.04 -0.06 0.08 -0.00 -0.00 0.00 16 6 -0.01 -0.01 0.03 0.05 -0.04 0.03 0.00 -0.00 0.00 17 6 0.01 0.01 0.00 0.02 0.01 0.01 -0.00 -0.00 0.00 18 6 -0.00 0.02 -0.03 -0.07 0.05 -0.01 -0.00 0.00 -0.00 19 6 -0.00 0.01 -0.01 -0.01 0.06 -0.02 -0.00 0.00 -0.00 20 6 -0.01 -0.02 0.00 -0.01 -0.04 -0.02 -0.00 0.00 -0.00 21 6 -0.15 -0.01 0.01 -0.12 -0.02 -0.11 0.00 -0.00 -0.00 22 6 0.05 -0.01 0.02 0.05 0.01 0.00 -0.00 0.00 -0.00 23 6 0.06 -0.04 -0.17 -0.03 0.04 0.16 -0.00 0.00 0.01 24 6 0.03 -0.02 -0.08 -0.02 0.02 0.08 -0.00 0.00 0.00 25 6 0.01 -0.01 -0.03 -0.01 0.01 0.03 -0.00 0.00 0.00 26 6 -0.00 -0.04 0.02 0.00 0.03 -0.02 0.00 0.00 -0.00 27 6 -0.01 -0.04 0.06 0.02 0.04 -0.05 0.00 0.00 -0.00 28 6 0.00 -0.00 -0.01 -0.01 0.00 0.01 -0.00 0.00 0.00 29 6 -0.01 0.07 0.01 0.01 -0.06 -0.01 0.00 -0.00 -0.00 30 6 -0.00 0.05 -0.01 0.00 -0.05 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 0.06 -0.02 0.02 -0.01 -0.03 -0.02 0.94 0.03 0.24 33 1 0.02 -0.00 0.05 -0.01 0.01 0.02 -0.12 -0.00 -0.03 34 1 0.12 -0.01 -0.07 -0.08 -0.04 0.05 -0.00 -0.00 0.00 35 1 -0.10 0.01 0.06 0.11 0.03 -0.22 0.00 0.00 -0.00 36 1 0.76 -0.04 0.24 0.73 -0.02 -0.07 -0.01 0.00 -0.01 37 1 -0.03 -0.11 -0.31 -0.16 0.11 0.23 -0.00 0.00 0.01 38 1 0.01 -0.04 -0.01 -0.02 0.03 0.01 -0.00 0.00 0.00 39 1 -0.02 -0.00 0.09 -0.02 0.00 -0.09 0.00 0.00 -0.00 40 1 -0.01 0.06 0.07 0.01 -0.06 -0.06 0.00 -0.00 -0.00 41 1 0.00 0.05 -0.01 -0.00 -0.05 0.01 -0.00 -0.00 0.00 42 1 0.06 -0.02 -0.15 -0.27 -0.03 -0.11 0.01 0.00 0.02 43 1 0.11 0.01 -0.08 0.08 0.10 0.05 -0.01 -0.01 -0.01 64 65 66 A A A Frequencies -- 923.8012 937.0463 972.2878 Red. masses -- 4.1316 4.7266 6.4745 Frc consts -- 2.0774 2.4452 3.6062 IR Inten -- 502.5816 39.1921 11.6131 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.02 0.02 0.01 -0.07 0.00 -0.00 -0.00 2 9 -0.05 -0.03 -0.06 -0.04 -0.03 -0.05 -0.01 -0.00 -0.01 3 9 0.03 0.03 0.03 0.02 0.01 0.01 0.00 0.00 0.00 4 8 -0.03 -0.11 0.00 -0.02 -0.08 -0.01 -0.00 0.00 0.00 5 1 -0.06 -0.02 0.10 -0.03 -0.07 -0.00 0.02 -0.08 -0.00 6 7 0.00 -0.00 -0.02 0.00 0.00 -0.00 -0.08 0.37 0.26 7 7 -0.00 -0.07 0.04 -0.00 -0.04 0.02 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 -0.11 0.07 0.01 0.20 -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 0.01 0.01 0.06 0.11 -0.28 12 6 0.01 -0.02 -0.01 -0.00 -0.03 -0.01 -0.02 -0.14 0.16 13 6 0.01 0.19 -0.03 0.00 0.13 -0.05 0.03 -0.02 0.06 14 6 -0.04 0.10 -0.15 -0.04 0.06 0.00 -0.04 0.02 -0.04 15 6 0.12 -0.11 0.11 0.08 -0.06 0.05 0.01 -0.01 0.01 16 6 0.07 -0.02 0.09 0.05 -0.07 0.07 0.01 -0.00 0.01 17 6 0.03 0.02 0.03 0.03 0.01 0.03 0.01 0.00 0.01 18 6 -0.06 0.08 -0.08 -0.04 0.10 -0.05 -0.01 0.01 -0.01 19 6 -0.00 0.06 -0.02 -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 -0.01 -0.00 0.03 0.03 -0.01 -0.00 22 6 0.00 -0.02 -0.01 -0.00 0.00 0.01 -0.01 0.00 -0.01 23 6 0.03 0.13 -0.11 -0.06 -0.23 0.27 -0.00 -0.00 0.00 24 6 -0.03 0.04 0.11 0.04 -0.03 -0.14 -0.00 0.00 0.01 25 6 -0.01 0.02 0.05 0.01 -0.02 -0.07 -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 -0.07 0.07 -0.00 0.00 -0.00 28 6 -0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.00 0.00 29 6 0.01 -0.08 -0.01 -0.01 0.10 0.01 0.00 -0.00 -0.00 30 6 -0.00 -0.04 0.01 0.00 0.04 -0.01 0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 32 1 -0.05 0.08 0.03 -0.04 0.05 0.02 0.14 -0.17 -0.41 33 1 0.02 -0.04 -0.04 0.02 -0.04 -0.02 0.04 -0.44 -0.29 34 1 0.05 -0.02 0.09 0.06 -0.08 0.06 0.02 -0.00 0.02 35 1 -0.16 0.03 -0.02 -0.08 0.08 -0.03 -0.02 0.00 0.00 36 1 0.15 0.00 0.06 0.03 -0.01 0.11 -0.10 -0.01 -0.02 37 1 0.04 0.04 -0.24 -0.14 -0.04 0.54 0.00 -0.00 0.01 38 1 0.01 0.05 -0.04 -0.01 -0.07 0.08 -0.01 0.00 -0.00 39 1 0.03 0.01 -0.09 -0.07 -0.02 0.11 0.01 0.00 -0.00 40 1 0.03 -0.08 -0.07 -0.03 0.09 0.07 0.00 -0.00 -0.00 41 1 -0.00 -0.04 0.02 -0.00 0.05 -0.01 0.00 -0.00 -0.00 42 1 0.45 0.04 0.30 0.34 0.02 0.18 0.02 -0.01 -0.07 43 1 -0.39 -0.30 -0.13 -0.25 -0.22 -0.15 -0.03 0.04 0.17 67 68 69 A A A Frequencies -- 975.3409 993.1239 999.5502 Red. masses -- 1.3375 3.0936 1.3294 Frc consts -- 0.7497 1.7977 0.7826 IR Inten -- 0.4309 188.7987 0.1330 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -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 -0.02 -0.00 0.00 0.00 5 1 0.00 -0.00 -0.00 -0.12 0.55 0.02 0.00 -0.00 -0.00 6 7 0.00 -0.00 -0.00 -0.00 0.05 0.02 0.00 -0.00 -0.00 7 7 -0.00 0.00 0.00 -0.00 -0.13 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 0.01 -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 -0.01 0.01 0.00 -0.00 -0.00 13 6 -0.00 0.00 -0.00 -0.18 0.10 -0.07 0.00 -0.00 0.00 14 6 -0.00 -0.00 0.00 0.24 -0.04 0.14 -0.00 0.00 -0.00 15 6 0.00 0.00 -0.00 -0.03 0.04 -0.04 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 -0.02 -0.01 -0.02 0.00 0.00 0.00 18 6 -0.00 0.00 -0.00 0.02 -0.04 0.03 -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 0.00 -0.00 -0.00 0.00 21 6 -0.00 0.00 -0.00 -0.09 0.01 -0.02 0.00 -0.00 -0.00 22 6 0.00 -0.00 -0.00 0.02 0.00 0.02 -0.00 0.00 0.00 23 6 -0.00 -0.00 0.01 0.01 0.02 -0.02 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 -0.01 -0.00 -0.00 0.00 -0.00 -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 0.03 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 -0.04 0.10 -0.00 0.00 -0.00 0.00 33 1 -0.00 0.00 0.00 0.04 -0.05 -0.04 -0.00 0.00 0.00 34 1 0.00 -0.00 0.00 -0.11 -0.00 -0.10 0.00 -0.00 0.00 35 1 0.00 0.00 -0.00 0.10 -0.02 -0.03 -0.00 0.00 0.00 36 1 0.01 0.00 0.00 0.28 0.01 0.01 -0.00 -0.00 -0.00 37 1 -0.03 -0.01 -0.01 -0.00 0.01 -0.03 -0.01 -0.00 -0.00 38 1 -0.63 -0.05 -0.15 0.00 0.00 -0.00 0.03 0.00 0.00 39 1 0.72 0.05 0.17 -0.00 -0.01 0.01 -0.03 -0.01 -0.01 40 1 -0.01 -0.00 -0.00 -0.01 0.01 0.00 -0.62 -0.05 -0.15 41 1 0.02 0.00 0.00 0.01 0.00 0.00 0.73 0.05 0.17 42 1 0.00 0.00 0.00 0.13 -0.03 0.33 -0.00 0.00 -0.00 43 1 -0.00 -0.00 -0.00 -0.30 -0.27 -0.28 0.00 0.00 0.00 70 71 72 A A A Frequencies -- 1021.4547 1026.8487 1033.8038 Red. masses -- 3.5014 4.0809 2.9750 Frc consts -- 2.1524 2.5352 1.8733 IR Inten -- 151.6690 783.3383 4.2851 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 -0.02 -0.01 -0.02 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 0.00 0.00 5 1 0.08 -0.29 -0.11 0.05 -0.17 0.11 0.01 -0.02 0.01 6 7 0.00 0.03 -0.00 0.00 0.03 -0.01 0.00 0.01 -0.01 7 7 -0.01 -0.14 0.05 -0.01 -0.16 0.05 -0.00 -0.06 0.02 8 7 0.02 0.05 -0.01 0.01 0.04 -0.01 -0.00 0.01 0.00 9 7 0.01 -0.08 -0.03 0.00 -0.00 -0.01 -0.00 -0.02 0.02 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 11 6 0.00 0.00 -0.02 0.01 -0.01 -0.03 0.00 -0.01 -0.02 12 6 -0.01 0.03 0.01 -0.01 0.08 0.01 -0.00 0.05 0.01 13 6 0.06 0.07 -0.07 0.05 0.03 -0.04 0.01 -0.02 -0.00 14 6 -0.16 -0.14 0.22 -0.10 -0.09 0.01 -0.00 0.00 -0.04 15 6 -0.01 0.06 -0.07 0.07 -0.15 0.06 0.00 -0.01 0.01 16 6 0.03 -0.11 0.05 -0.07 0.25 -0.06 0.00 0.01 0.00 17 6 0.03 0.00 0.02 -0.05 0.00 -0.04 0.00 -0.00 0.00 18 6 -0.01 0.09 -0.03 0.06 -0.21 0.05 -0.00 -0.00 -0.00 19 6 0.01 -0.03 0.01 -0.02 0.11 -0.03 -0.00 0.00 -0.00 20 6 0.01 0.05 0.02 -0.06 -0.11 -0.04 -0.00 -0.00 -0.00 21 6 0.08 -0.07 -0.05 0.01 0.00 0.02 -0.00 0.01 0.01 22 6 -0.01 0.09 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 23 6 -0.00 0.05 -0.01 -0.01 -0.03 0.04 -0.00 0.03 0.00 24 6 -0.00 -0.02 0.02 0.00 0.02 -0.01 -0.00 -0.00 0.00 25 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.03 26 6 -0.00 -0.00 0.00 0.00 -0.02 0.01 -0.00 0.20 -0.05 27 6 0.00 0.00 -0.01 -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 -0.00 0.00 0.00 -0.02 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 -0.03 0.16 0.05 -0.02 0.18 0.05 -0.00 0.06 0.02 33 1 -0.02 0.06 0.04 -0.02 0.12 0.07 -0.01 0.08 0.04 34 1 0.14 -0.11 0.14 -0.11 0.26 -0.40 -0.00 0.01 0.00 35 1 -0.03 0.22 0.09 -0.12 -0.55 -0.02 0.00 -0.01 -0.01 36 1 -0.23 -0.02 -0.57 -0.02 0.02 -0.11 0.01 0.00 0.04 37 1 0.02 0.07 0.01 -0.03 0.01 0.09 -0.01 0.05 0.03 38 1 0.00 0.00 0.00 -0.02 -0.03 0.06 0.06 0.25 -0.37 39 1 0.00 -0.00 -0.01 -0.01 0.05 0.02 0.06 -0.43 -0.09 40 1 0.00 -0.00 0.01 -0.01 -0.02 0.02 0.07 0.26 -0.34 41 1 -0.00 -0.01 -0.01 -0.01 0.05 0.02 0.05 -0.44 -0.11 42 1 0.17 0.02 0.11 0.04 0.02 0.06 -0.05 -0.00 -0.04 43 1 0.09 -0.15 -0.29 0.05 -0.11 -0.16 0.04 0.03 0.01 73 74 75 A A A Frequencies -- 1035.0420 1092.3419 1147.6359 Red. masses -- 3.8695 2.2770 1.4016 Frc consts -- 2.4424 1.6008 1.0876 IR Inten -- 79.5015 34.3721 10.1857 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 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 -0.00 0.03 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 5 1 -0.01 0.04 0.02 -0.01 0.04 0.01 0.00 -0.01 0.00 6 7 -0.01 -0.05 0.03 0.00 0.00 -0.00 0.00 -0.00 -0.00 7 7 0.01 0.28 -0.07 0.00 0.00 -0.00 0.00 -0.00 -0.00 8 7 0.01 -0.04 -0.02 -0.01 -0.00 0.00 0.00 -0.00 0.00 9 7 0.01 -0.05 -0.02 -0.01 -0.14 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 0.08 0.00 -0.00 -0.00 0.00 0.00 -0.00 12 6 0.02 -0.26 -0.03 0.00 0.01 0.00 -0.00 0.00 0.00 13 6 -0.02 0.13 0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.00 14 6 -0.04 -0.06 0.13 0.01 0.01 -0.06 -0.00 0.00 0.01 15 6 0.03 -0.04 -0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 16 6 -0.03 0.07 -0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 17 6 -0.02 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 18 6 0.03 -0.07 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 -0.01 0.04 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.02 -0.03 -0.01 0.00 -0.00 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 -0.01 -0.02 0.06 0.07 0.00 -0.02 -0.02 23 6 -0.00 0.02 0.01 0.01 0.13 -0.04 0.00 -0.01 -0.01 24 6 -0.00 -0.01 0.00 0.02 -0.08 -0.08 -0.00 -0.01 0.01 25 6 0.00 -0.00 -0.01 0.04 -0.07 -0.15 -0.01 -0.04 0.06 26 6 -0.00 0.04 -0.01 0.00 -0.03 0.01 -0.02 0.06 0.05 27 6 -0.00 -0.04 0.02 -0.01 -0.02 0.04 0.02 0.02 -0.08 28 6 0.00 -0.00 -0.01 -0.00 -0.01 0.02 -0.00 -0.05 0.02 29 6 -0.00 0.05 -0.01 -0.02 0.08 0.05 -0.02 0.04 0.05 30 6 -0.00 -0.04 0.02 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 -0.01 32 1 0.01 -0.29 -0.07 0.00 -0.00 -0.00 -0.00 0.00 0.00 33 1 0.05 -0.41 -0.23 -0.00 0.01 0.01 -0.00 0.00 0.00 34 1 -0.04 0.08 -0.16 -0.00 0.00 0.01 -0.01 0.00 -0.02 35 1 -0.06 -0.18 0.03 0.00 -0.01 -0.01 -0.00 -0.01 -0.00 36 1 -0.06 -0.01 -0.34 0.01 -0.02 0.00 -0.01 0.00 0.01 37 1 -0.01 0.06 0.06 -0.15 0.60 0.57 -0.01 -0.00 -0.00 38 1 0.01 0.05 -0.07 -0.08 -0.08 0.30 -0.08 0.02 0.36 39 1 0.01 -0.10 -0.02 -0.01 -0.02 0.05 0.10 -0.29 -0.34 40 1 0.02 0.06 -0.07 -0.06 0.05 0.22 -0.12 -0.03 0.50 41 1 0.01 -0.10 -0.03 -0.01 0.15 0.03 0.13 -0.41 -0.41 42 1 0.25 0.03 0.25 -0.02 0.00 -0.02 0.01 -0.00 -0.01 43 1 -0.23 -0.17 -0.07 -0.02 0.02 0.05 -0.00 0.00 -0.00 76 77 78 A A A Frequencies -- 1161.3988 1166.9677 1179.3635 Red. masses -- 2.2221 1.9475 2.1175 Frc consts -- 1.7660 1.5626 1.7353 IR Inten -- 51.9226 52.9151 226.4542 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 0.03 0.02 0.03 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 -0.16 -0.03 -0.00 0.01 0.00 -0.02 0.08 -0.04 6 7 -0.00 0.00 0.03 0.00 -0.12 -0.00 0.00 -0.00 -0.00 7 7 -0.00 -0.03 0.03 0.01 -0.00 -0.03 0.00 0.00 -0.01 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 0.02 0.02 0.02 0.19 -0.10 0.00 -0.00 -0.00 12 6 0.01 -0.14 -0.01 -0.02 -0.10 0.08 -0.00 0.02 0.00 13 6 0.02 0.03 0.03 -0.01 0.00 0.04 -0.00 -0.01 -0.01 14 6 0.02 -0.15 -0.13 0.00 0.02 0.01 0.02 0.04 0.03 15 6 -0.04 0.01 -0.02 0.00 0.00 0.00 -0.03 -0.01 -0.04 16 6 0.02 -0.00 0.01 -0.00 -0.00 -0.00 0.03 0.05 0.02 17 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 -0.05 -0.05 -0.07 18 6 -0.01 0.02 -0.01 0.00 -0.00 0.00 0.04 0.00 0.05 19 6 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.02 -0.02 -0.02 20 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.15 -0.12 -0.15 21 6 -0.02 0.08 0.05 0.00 -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 -0.02 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 0.10 0.05 -0.04 0.65 0.09 0.00 -0.00 -0.00 33 1 0.03 -0.23 -0.13 -0.14 0.24 0.63 -0.00 0.03 0.01 34 1 0.15 -0.01 0.25 -0.02 0.00 -0.02 0.37 0.03 0.53 35 1 0.03 0.11 0.02 0.00 0.00 0.00 0.25 0.55 0.26 36 1 -0.01 0.06 0.29 -0.00 -0.01 -0.02 0.04 0.02 -0.19 37 1 0.01 -0.02 -0.03 -0.00 0.00 0.01 -0.01 0.01 0.03 38 1 -0.00 -0.00 0.02 0.00 0.00 -0.00 -0.01 -0.00 0.03 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 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 42 1 -0.42 0.08 0.52 -0.01 0.00 0.03 0.01 -0.01 -0.06 43 1 0.27 -0.08 -0.26 -0.04 0.03 0.09 -0.04 -0.02 0.02 79 80 81 A A A Frequencies -- 1207.8873 1211.3742 1229.8677 Red. masses -- 1.4021 1.5547 2.5111 Frc consts -- 1.2052 1.3441 2.2379 IR Inten -- 4.1784 5.7449 70.7693 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 0.01 0.01 0.01 0.01 0.01 0.01 3 9 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.00 -0.01 -0.00 4 8 0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.02 0.00 5 1 -0.00 0.00 0.00 -0.02 0.16 -0.05 0.00 0.01 0.01 6 7 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 -0.02 7 7 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.01 0.01 8 7 0.00 0.00 -0.00 -0.00 -0.03 0.02 -0.00 -0.03 0.00 9 7 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 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 0.02 0.01 -0.00 0.01 0.01 13 6 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.02 0.00 14 6 0.00 0.00 -0.00 0.01 -0.04 0.01 -0.00 -0.05 -0.03 15 6 0.00 -0.00 0.00 -0.07 -0.02 -0.07 0.02 -0.01 0.02 16 6 -0.00 -0.00 -0.00 0.01 0.03 -0.00 -0.00 -0.01 -0.00 17 6 -0.00 -0.00 -0.00 -0.03 -0.00 -0.03 -0.02 -0.02 -0.02 18 6 0.00 -0.00 0.00 -0.05 0.02 -0.06 -0.00 -0.01 -0.00 19 6 -0.00 0.00 -0.00 0.06 0.06 0.05 -0.01 0.01 -0.01 20 6 -0.00 0.00 -0.00 0.06 -0.08 0.07 0.01 0.03 0.01 21 6 -0.00 -0.01 0.01 -0.00 0.01 0.01 -0.00 0.02 0.02 22 6 -0.00 0.02 0.00 -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 0.07 24 6 0.01 -0.01 -0.03 -0.00 0.00 0.00 -0.01 0.02 0.02 25 6 -0.00 0.01 0.01 0.00 -0.00 -0.01 0.02 -0.02 -0.09 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 0.01 -0.00 0.00 0.00 -0.02 0.02 0.08 28 6 0.04 -0.05 -0.14 -0.00 0.00 0.00 -0.06 0.09 0.21 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 0.03 -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 0.02 -0.09 -0.05 33 1 0.00 -0.00 -0.00 -0.02 0.06 0.06 -0.03 0.09 0.13 34 1 0.00 -0.00 0.00 0.41 0.01 0.58 -0.03 -0.01 -0.04 35 1 0.01 0.02 0.01 -0.28 -0.49 -0.23 0.07 0.16 0.05 36 1 -0.00 -0.01 0.02 -0.00 0.02 -0.01 0.03 0.03 -0.09 37 1 -0.02 0.08 0.10 0.01 -0.03 -0.04 0.09 -0.25 -0.33 38 1 0.07 0.09 -0.35 0.00 0.00 -0.01 0.11 -0.02 -0.45 39 1 -0.13 0.51 0.39 -0.00 0.01 0.01 -0.06 0.13 0.19 40 1 -0.12 -0.12 0.51 -0.01 -0.00 0.03 -0.05 0.02 0.20 41 1 0.05 -0.27 -0.15 0.00 -0.01 -0.01 0.11 -0.33 -0.37 42 1 -0.01 0.00 0.01 0.13 -0.02 -0.08 0.11 0.00 -0.05 43 1 0.00 0.00 -0.00 -0.07 0.00 0.05 -0.11 -0.01 0.06 82 83 84 A A A Frequencies -- 1235.0493 1238.5689 1241.7927 Red. masses -- 1.8307 2.7488 2.5619 Frc consts -- 1.6453 2.4845 2.3276 IR Inten -- 14.6820 168.9552 24.7685 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 0.02 0.02 0.03 0.05 0.05 0.06 0.03 0.03 0.03 3 9 -0.01 -0.01 -0.01 -0.03 -0.02 -0.02 -0.01 -0.01 -0.01 4 8 -0.00 0.03 0.00 -0.00 0.02 0.00 -0.00 -0.02 -0.00 5 1 0.01 -0.03 0.01 0.01 -0.04 0.00 0.00 -0.05 -0.01 6 7 0.01 0.07 -0.06 -0.01 -0.08 0.04 -0.00 0.03 0.00 7 7 -0.02 0.02 0.07 0.02 0.01 -0.09 -0.01 -0.02 0.03 8 7 0.01 -0.06 -0.06 -0.03 -0.01 0.12 0.02 0.04 -0.06 9 7 0.00 0.01 0.00 -0.00 0.01 0.00 0.01 -0.05 -0.04 10 7 -0.01 0.01 0.02 -0.00 0.00 0.01 0.01 -0.01 -0.03 11 6 0.01 -0.03 -0.02 -0.00 0.04 0.00 -0.00 -0.01 0.01 12 6 -0.01 -0.02 0.02 0.00 0.07 0.00 0.00 -0.04 -0.01 13 6 -0.01 0.05 0.04 0.01 0.01 -0.06 -0.01 -0.02 0.02 14 6 -0.01 -0.08 -0.03 -0.01 -0.06 -0.03 -0.01 0.09 0.03 15 6 0.04 -0.02 0.04 0.07 -0.04 0.08 0.03 -0.02 0.04 16 6 -0.01 -0.02 -0.01 -0.03 -0.04 -0.03 -0.02 -0.01 -0.03 17 6 -0.05 -0.06 -0.05 -0.10 -0.12 -0.11 -0.06 -0.07 -0.07 18 6 -0.02 -0.01 -0.02 -0.05 -0.02 -0.05 -0.03 -0.01 -0.03 19 6 -0.02 0.03 -0.02 -0.02 0.08 -0.02 0.00 0.05 -0.00 20 6 0.04 0.04 0.04 0.09 0.06 0.09 0.05 -0.01 0.05 21 6 -0.00 0.02 0.02 -0.00 0.02 0.01 -0.00 -0.08 0.00 22 6 0.00 -0.02 -0.00 0.00 -0.01 -0.00 0.01 0.13 -0.03 23 6 0.00 0.00 -0.00 -0.00 0.01 0.00 0.02 -0.08 -0.07 24 6 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.02 -0.00 -0.06 25 6 0.00 -0.01 -0.00 0.00 -0.01 -0.01 -0.04 0.08 0.14 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 -0.01 -0.01 0.00 0.02 -0.02 28 6 0.02 -0.03 -0.07 0.01 -0.01 -0.04 -0.03 0.04 0.11 29 6 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 -0.05 -0.00 30 6 -0.01 -0.00 0.02 -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 0.08 -0.50 -0.23 -0.06 0.47 0.19 0.01 -0.10 -0.03 33 1 -0.13 0.32 0.54 0.10 -0.22 -0.45 -0.01 0.00 0.06 34 1 -0.00 -0.03 -0.00 0.04 -0.05 0.05 0.08 -0.02 0.11 35 1 0.09 0.27 0.08 0.12 0.43 0.11 -0.00 0.10 0.01 36 1 0.00 0.02 0.02 -0.02 0.01 0.09 -0.08 -0.12 0.30 37 1 0.01 -0.02 -0.03 0.01 -0.03 -0.05 -0.12 0.31 0.46 38 1 -0.04 -0.00 0.17 -0.02 -0.00 0.09 0.06 0.02 -0.31 39 1 0.01 -0.03 -0.04 0.01 -0.02 -0.02 0.02 -0.03 -0.06 40 1 -0.00 -0.01 0.00 -0.00 -0.00 0.01 0.07 -0.00 -0.27 41 1 -0.04 0.12 0.12 -0.02 0.08 0.08 0.07 -0.28 -0.23 42 1 0.16 0.01 -0.02 0.19 -0.03 -0.14 -0.16 0.01 0.08 43 1 -0.13 -0.03 0.08 -0.12 -0.01 0.04 0.15 0.03 -0.06 85 86 87 A A A Frequencies -- 1256.9407 1269.6566 1300.7223 Red. masses -- 2.8424 3.9806 1.5623 Frc consts -- 2.6458 3.7807 1.5573 IR Inten -- 33.6646 207.0953 65.2285 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 0.00 0.00 2 9 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.00 0.00 0.00 3 9 -0.01 -0.00 -0.01 0.01 0.00 0.01 -0.01 -0.01 -0.01 4 8 -0.00 -0.04 -0.00 0.03 0.02 0.01 0.06 -0.04 0.00 5 1 -0.00 -0.04 -0.02 -0.06 0.47 0.03 -0.12 0.80 0.06 6 7 -0.01 0.02 0.02 0.00 -0.02 -0.01 -0.01 0.01 0.02 7 7 -0.01 -0.03 0.03 0.00 0.02 -0.02 -0.00 -0.02 0.00 8 7 0.02 0.08 -0.08 -0.02 -0.05 0.04 0.01 0.05 -0.06 9 7 0.01 -0.07 -0.04 0.03 -0.15 -0.12 -0.00 0.01 0.01 10 7 -0.00 0.01 0.02 -0.00 0.00 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 -0.03 -0.01 13 6 -0.01 -0.05 0.03 0.03 0.02 -0.02 0.02 -0.03 0.04 14 6 -0.01 0.18 0.04 -0.02 -0.16 -0.11 -0.13 0.00 -0.02 15 6 0.03 -0.00 0.03 -0.04 -0.01 -0.04 0.01 -0.01 0.01 16 6 -0.02 -0.01 -0.03 0.03 0.01 0.03 0.01 -0.01 0.02 17 6 -0.04 -0.05 -0.05 0.04 0.06 0.05 -0.01 -0.00 -0.01 18 6 -0.02 0.00 -0.02 0.02 -0.01 0.02 -0.02 -0.02 -0.02 19 6 0.01 0.04 0.00 -0.01 -0.05 -0.00 0.01 0.01 0.01 20 6 0.03 -0.03 0.04 -0.03 0.04 -0.04 0.02 0.03 0.02 21 6 0.01 -0.09 -0.01 -0.05 -0.05 0.15 0.01 0.03 0.03 22 6 -0.01 0.12 0.02 -0.02 0.22 0.09 -0.01 -0.07 0.02 23 6 -0.03 0.05 0.10 -0.01 -0.08 0.03 0.00 -0.02 -0.02 24 6 -0.01 0.08 0.04 0.02 0.17 -0.08 0.00 0.02 -0.02 25 6 0.03 -0.02 -0.13 -0.01 0.12 0.00 -0.00 0.01 0.01 26 6 -0.01 0.00 0.02 -0.01 -0.02 0.06 0.00 -0.00 -0.00 27 6 -0.00 -0.03 0.02 0.01 -0.03 -0.03 0.00 0.00 -0.00 28 6 0.01 -0.00 -0.06 0.01 0.03 -0.04 -0.00 -0.00 0.00 29 6 -0.01 0.03 0.02 -0.00 -0.03 0.02 0.00 -0.00 -0.00 30 6 0.01 -0.04 -0.01 0.00 -0.04 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 -0.03 0.02 -0.01 0.07 0.02 -0.02 0.06 0.06 33 1 0.02 -0.07 -0.03 -0.00 0.01 -0.03 0.01 -0.04 -0.03 34 1 0.04 -0.01 0.06 -0.01 0.01 0.00 -0.04 -0.01 -0.04 35 1 -0.04 -0.03 -0.03 0.04 0.07 0.06 0.01 0.08 0.03 36 1 -0.02 -0.10 -0.03 -0.06 -0.08 0.42 0.11 0.09 -0.47 37 1 0.14 -0.43 -0.53 0.04 -0.24 -0.16 -0.02 0.04 0.07 38 1 -0.06 -0.05 0.32 -0.06 -0.06 0.31 -0.00 -0.00 0.01 39 1 -0.01 0.00 0.04 0.02 -0.07 -0.06 -0.00 0.01 0.00 40 1 -0.05 -0.00 0.21 0.02 -0.02 -0.09 0.01 0.00 -0.03 41 1 -0.03 0.10 0.09 0.04 -0.22 -0.12 0.01 -0.03 -0.02 42 1 -0.28 0.01 0.10 0.14 0.00 -0.06 -0.03 -0.00 -0.08 43 1 0.23 0.07 -0.07 -0.14 -0.05 0.05 0.11 0.05 0.03 88 89 90 A A A Frequencies -- 1316.0610 1321.6550 1330.3417 Red. masses -- 2.8063 1.9286 3.0030 Frc consts -- 2.8638 1.9849 3.1314 IR Inten -- 25.9985 49.2363 356.9062 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 3 9 -0.00 -0.00 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 4 8 -0.02 0.01 0.00 0.04 -0.01 -0.01 0.01 -0.00 -0.01 5 1 0.03 -0.23 -0.01 -0.07 0.45 0.02 -0.01 0.06 0.01 6 7 0.01 0.17 -0.06 0.00 0.03 -0.01 0.00 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 -0.04 -0.08 0.00 -0.01 -0.01 0.00 -0.02 0.02 9 7 0.00 -0.00 -0.02 0.00 0.03 -0.02 -0.06 -0.02 0.23 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 0.20 -0.01 -0.02 0.03 -0.00 -0.02 0.02 12 6 -0.01 -0.03 0.04 -0.00 -0.01 0.01 -0.00 -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 -0.00 -0.08 -0.04 0.04 -0.02 -0.01 0.07 15 6 0.00 0.01 -0.00 -0.02 -0.05 -0.02 -0.01 -0.02 -0.01 16 6 -0.01 -0.00 -0.01 0.02 0.01 0.03 0.01 -0.01 0.01 17 6 0.00 -0.00 0.00 0.00 0.03 0.00 -0.01 0.03 -0.01 18 6 0.00 0.01 0.00 0.01 -0.03 0.00 -0.00 -0.03 -0.01 19 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 20 6 0.00 -0.00 0.00 -0.02 0.02 -0.02 -0.00 0.03 -0.00 21 6 -0.01 0.00 0.01 0.02 -0.03 -0.04 0.02 -0.01 -0.07 22 6 -0.01 -0.01 0.03 0.03 0.08 -0.09 0.05 -0.04 -0.20 23 6 0.00 -0.00 -0.01 -0.01 0.06 0.04 0.00 -0.07 -0.01 24 6 0.00 -0.00 -0.01 -0.01 -0.08 0.06 -0.00 0.16 -0.01 25 6 -0.00 0.01 0.01 0.00 -0.12 0.02 0.02 0.06 -0.10 26 6 -0.00 -0.00 0.01 0.01 0.03 -0.04 0.01 -0.01 -0.05 27 6 0.00 -0.00 -0.01 -0.01 0.04 0.03 -0.00 -0.02 0.02 28 6 0.00 0.01 -0.00 -0.00 -0.04 0.02 -0.00 -0.07 0.03 29 6 -0.00 -0.01 0.00 0.01 0.03 -0.04 -0.00 0.02 0.01 30 6 0.00 -0.00 0.00 -0.00 0.03 -0.00 -0.00 0.00 0.01 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 32 1 -0.15 0.56 0.55 -0.02 0.06 0.07 -0.01 0.05 0.04 33 1 -0.05 0.09 0.24 -0.02 0.03 0.06 -0.01 0.02 0.05 34 1 0.01 -0.00 0.00 0.02 0.01 0.03 0.02 -0.01 0.03 35 1 -0.01 -0.03 -0.02 0.04 0.08 0.05 -0.00 0.04 0.04 36 1 0.03 0.02 -0.11 -0.17 -0.12 0.69 -0.08 -0.05 0.30 37 1 0.00 0.00 0.00 0.02 -0.02 -0.07 -0.03 0.00 0.10 38 1 -0.00 -0.00 0.00 0.05 0.06 -0.23 -0.12 -0.11 0.54 39 1 0.00 -0.00 -0.01 0.02 -0.06 -0.06 -0.08 0.27 0.26 40 1 0.00 -0.00 -0.02 -0.04 -0.00 0.15 0.06 0.07 -0.24 41 1 0.00 -0.02 -0.01 -0.05 0.21 0.14 0.07 -0.27 -0.21 42 1 0.03 0.01 0.01 -0.01 0.01 -0.01 0.09 -0.02 -0.01 43 1 -0.18 0.03 0.20 0.01 -0.02 -0.01 0.15 -0.01 -0.14 91 92 93 A A A Frequencies -- 1340.7604 1353.5868 1361.2971 Red. masses -- 3.0212 4.7294 2.3196 Frc consts -- 3.1999 5.1053 2.5327 IR Inten -- 12.7595 23.8120 36.1448 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 -0.02 -0.02 -0.01 0.01 0.01 0.01 4 8 0.01 -0.00 -0.00 -0.03 0.02 -0.01 0.00 0.01 -0.00 5 1 -0.01 0.06 0.01 0.05 -0.35 -0.04 -0.00 0.03 -0.00 6 7 0.00 0.01 -0.01 -0.02 -0.03 0.09 -0.03 -0.03 0.12 7 7 0.00 0.00 -0.01 -0.01 -0.04 0.04 -0.01 -0.05 0.03 8 7 0.00 -0.01 0.01 0.01 0.06 -0.11 0.02 0.05 -0.15 9 7 -0.03 0.01 0.10 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 -0.01 0.00 -0.00 0.03 0.01 -0.01 0.04 0.03 12 6 -0.00 -0.00 0.01 0.02 0.00 -0.07 0.03 0.02 -0.10 13 6 -0.01 0.00 0.00 0.01 -0.02 0.02 0.04 -0.01 0.03 14 6 -0.02 -0.00 0.03 0.07 0.04 0.02 0.00 -0.07 0.04 15 6 -0.01 -0.02 -0.00 -0.03 -0.23 -0.01 0.00 0.07 -0.01 16 6 0.01 -0.00 0.01 0.08 -0.06 0.11 -0.03 0.03 -0.03 17 6 -0.00 0.02 -0.01 -0.09 0.25 -0.11 0.04 -0.08 0.05 18 6 -0.00 -0.02 -0.00 -0.02 -0.18 -0.02 0.01 0.06 0.01 19 6 0.01 -0.00 0.01 0.09 -0.03 0.10 -0.04 0.01 -0.04 20 6 -0.00 0.02 -0.00 -0.03 0.26 -0.06 0.01 -0.08 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 -0.08 -0.00 -0.00 0.01 0.01 -0.00 -0.04 23 6 0.01 -0.02 -0.02 -0.00 0.00 -0.00 0.00 0.01 -0.00 24 6 0.00 0.03 -0.00 0.00 -0.01 -0.00 -0.00 -0.03 0.02 25 6 0.00 0.09 -0.05 -0.00 0.01 0.00 0.00 0.04 -0.03 26 6 -0.02 -0.05 0.11 -0.00 0.00 0.00 -0.00 -0.00 0.01 27 6 0.01 -0.10 -0.01 0.00 -0.00 -0.00 0.01 -0.03 -0.02 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 -0.01 0.01 -0.04 0.00 33 1 -0.01 0.01 0.03 0.03 -0.02 -0.12 0.03 0.02 -0.13 34 1 0.01 -0.00 0.01 0.17 -0.07 0.20 -0.04 0.03 -0.04 35 1 0.00 0.02 0.02 0.05 -0.00 0.05 -0.00 0.02 -0.00 36 1 -0.04 -0.02 0.15 0.05 0.00 -0.11 -0.07 -0.03 0.26 37 1 -0.03 0.09 0.13 0.00 -0.00 -0.01 -0.00 0.02 0.00 38 1 0.08 0.02 -0.35 -0.00 -0.00 0.01 -0.02 -0.02 0.10 39 1 0.09 -0.38 -0.23 -0.00 0.02 0.01 -0.02 0.08 0.07 40 1 -0.11 -0.13 0.50 0.01 0.00 -0.03 0.02 0.02 -0.09 41 1 -0.07 0.26 0.23 0.00 -0.02 -0.01 0.01 -0.05 -0.04 42 1 0.03 -0.01 0.00 0.02 0.00 -0.13 0.10 0.01 -0.24 43 1 0.08 -0.01 -0.08 -0.43 0.08 0.47 -0.58 0.06 0.59 94 95 96 A A A Frequencies -- 1365.8218 1379.3575 1410.1930 Red. masses -- 2.9838 1.5276 3.4810 Frc consts -- 3.2795 1.7125 4.0786 IR Inten -- 397.8977 18.9211 9.2504 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 -0.01 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.02 0.01 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 5 1 0.03 -0.19 -0.00 0.02 -0.10 -0.00 0.01 -0.03 -0.01 6 7 -0.01 -0.02 0.05 -0.01 -0.01 0.03 0.03 0.04 -0.15 7 7 -0.00 -0.01 0.01 -0.00 0.00 0.01 -0.04 0.09 0.16 8 7 0.02 0.01 -0.07 0.04 0.01 -0.06 0.00 0.14 -0.03 9 7 -0.02 -0.08 0.08 0.01 0.02 -0.03 -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 0.01 0.05 -0.17 -0.18 12 6 0.01 0.01 -0.03 0.00 0.01 -0.01 -0.05 -0.08 0.23 13 6 -0.04 0.01 0.05 -0.13 0.01 0.11 0.01 -0.04 -0.00 14 6 0.04 -0.02 -0.02 0.01 -0.02 -0.04 0.01 -0.02 0.02 15 6 0.00 0.04 0.00 -0.02 -0.03 -0.01 -0.00 -0.00 -0.01 16 6 -0.02 -0.01 -0.02 0.01 0.02 0.01 -0.00 0.01 -0.01 17 6 0.01 -0.01 0.01 0.01 0.01 0.02 0.01 -0.00 0.01 18 6 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 19 6 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 20 6 0.01 -0.02 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 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 0.00 0.00 -0.01 23 6 -0.00 -0.09 0.01 -0.00 0.03 0.00 -0.00 0.00 0.00 24 6 0.01 0.22 -0.08 -0.00 -0.06 0.02 -0.00 0.00 0.00 25 6 -0.00 -0.15 0.06 0.00 0.02 -0.00 0.00 0.00 -0.00 26 6 0.02 0.00 -0.06 -0.00 0.00 0.01 0.00 -0.00 -0.00 27 6 -0.03 0.10 0.09 0.01 -0.02 -0.02 -0.00 -0.00 0.00 28 6 -0.00 -0.03 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 0.03 -0.00 -0.00 0.00 30 6 -0.01 0.04 0.04 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 0.04 -0.02 0.38 0.04 33 1 0.02 -0.02 -0.10 0.03 -0.04 -0.09 0.07 -0.45 -0.28 34 1 0.00 -0.01 0.01 0.01 0.02 0.02 0.02 0.01 0.02 35 1 -0.02 -0.02 -0.00 0.03 0.05 0.02 0.01 0.01 0.01 36 1 0.05 0.02 -0.19 -0.02 -0.01 0.06 -0.01 -0.01 0.04 37 1 -0.01 -0.05 0.08 0.01 0.01 -0.03 -0.00 0.00 0.00 38 1 0.06 0.04 -0.29 -0.01 0.00 0.02 -0.00 -0.00 0.00 39 1 0.09 -0.35 -0.27 -0.02 0.07 0.04 -0.00 -0.00 0.00 40 1 -0.11 -0.09 0.46 0.02 0.02 -0.09 -0.00 -0.00 0.00 41 1 -0.06 0.21 0.17 0.01 -0.02 -0.02 -0.00 0.00 0.00 42 1 0.28 -0.04 -0.19 0.64 -0.12 -0.34 0.16 -0.03 -0.40 43 1 -0.00 0.07 0.07 0.50 0.12 -0.30 -0.29 0.02 0.29 97 98 99 A A A Frequencies -- 1411.5211 1452.2964 1454.8754 Red. masses -- 3.5426 3.3048 3.1119 Frc consts -- 4.1586 4.1068 3.8809 IR Inten -- 69.4937 251.2381 27.6502 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 -0.03 0.03 0.03 0.03 0.00 0.00 0.00 3 9 -0.01 0.01 -0.01 0.01 0.01 0.00 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 0.04 -0.00 0.02 -0.00 6 7 0.00 0.00 -0.00 -0.01 -0.02 0.02 0.00 0.00 -0.00 7 7 0.00 -0.00 -0.00 -0.01 0.03 0.03 0.00 -0.00 -0.00 8 7 -0.01 0.00 0.01 0.03 -0.08 -0.07 -0.00 0.01 0.01 9 7 0.00 -0.01 -0.00 0.00 0.00 -0.02 0.01 0.04 -0.04 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 -0.03 -0.02 -0.00 0.00 0.00 12 6 0.00 -0.00 -0.00 -0.01 0.07 0.03 0.00 -0.01 -0.00 13 6 0.01 -0.01 -0.01 0.01 0.04 0.07 -0.01 -0.00 0.00 14 6 0.05 0.03 0.03 -0.00 -0.03 -0.01 -0.01 -0.00 0.01 15 6 -0.16 -0.05 -0.17 0.01 0.14 0.01 0.00 -0.01 0.00 16 6 0.09 0.12 0.11 0.08 -0.04 0.10 0.00 0.00 0.00 17 6 0.10 -0.07 0.11 -0.11 -0.10 -0.12 -0.01 0.00 -0.01 18 6 -0.14 -0.15 -0.15 -0.05 0.03 -0.06 0.01 0.01 0.01 19 6 0.06 0.13 0.06 0.17 -0.01 0.18 -0.00 -0.00 -0.00 20 6 0.06 -0.09 0.08 -0.11 -0.04 -0.11 -0.00 0.00 -0.01 21 6 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 0.02 -0.04 22 6 -0.01 -0.01 0.03 -0.00 0.00 0.01 -0.01 -0.01 0.04 23 6 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.01 0.01 -0.02 24 6 0.00 0.02 -0.00 -0.01 0.01 0.03 -0.01 -0.09 0.07 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.12 -0.06 26 6 0.00 -0.00 -0.01 0.00 0.00 -0.01 0.05 -0.08 -0.17 27 6 -0.00 0.01 0.01 0.00 -0.00 0.00 -0.04 0.03 0.17 28 6 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.12 -0.05 29 6 0.00 -0.00 -0.01 -0.00 0.01 0.00 0.04 -0.09 -0.14 30 6 -0.00 0.00 0.01 0.00 -0.01 -0.01 -0.05 0.05 0.18 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 0.01 32 1 0.00 -0.01 -0.01 -0.01 0.11 0.04 0.00 -0.01 -0.00 33 1 -0.00 0.01 0.02 0.03 -0.03 -0.14 -0.00 0.00 0.02 34 1 -0.27 0.16 -0.36 -0.35 -0.03 -0.47 0.00 -0.00 0.00 35 1 0.11 0.67 0.23 -0.17 -0.22 -0.15 0.00 -0.02 -0.01 36 1 0.01 0.01 -0.05 -0.03 -0.00 0.12 -0.03 0.00 0.10 37 1 -0.00 -0.00 0.01 -0.01 0.02 0.04 -0.01 0.05 0.02 38 1 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.09 -0.19 0.45 39 1 0.01 -0.02 -0.01 -0.01 0.02 0.02 0.06 -0.38 -0.13 40 1 -0.01 -0.01 0.03 -0.01 0.00 0.02 -0.07 -0.20 0.35 41 1 0.00 -0.01 -0.00 -0.01 0.02 0.02 0.07 -0.42 -0.17 42 1 -0.07 -0.01 0.10 -0.18 0.13 -0.25 0.04 -0.01 -0.03 43 1 -0.01 0.05 0.06 -0.07 -0.36 -0.23 0.02 0.01 -0.01 100 101 102 A A A Frequencies -- 1465.8105 1473.0607 1488.6387 Red. masses -- 2.4140 4.5184 1.4523 Frc consts -- 3.0559 5.7767 1.8962 IR Inten -- 70.5543 514.3727 3.2390 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 0.01 0.01 0.01 -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 0.00 0.02 0.00 -0.01 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 -0.05 -0.00 0.00 0.00 -0.01 0.04 0.05 8 7 -0.04 0.16 0.12 0.00 -0.00 -0.00 0.01 -0.10 -0.07 9 7 0.00 -0.00 -0.01 0.04 0.03 -0.17 0.00 0.00 -0.00 10 7 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.00 -0.00 11 6 -0.01 0.04 0.04 -0.00 0.00 0.00 0.01 -0.05 -0.04 12 6 0.01 -0.13 -0.04 -0.00 0.00 0.00 -0.01 0.08 0.02 13 6 -0.03 -0.07 -0.08 -0.00 0.00 0.00 -0.02 0.00 -0.05 14 6 -0.00 -0.04 -0.01 -0.00 -0.01 0.00 -0.02 0.00 0.00 15 6 0.01 0.06 0.00 0.01 0.00 0.01 0.00 0.00 0.00 16 6 0.04 -0.01 0.04 -0.02 -0.01 -0.03 0.01 0.00 0.01 17 6 -0.05 -0.05 -0.05 0.01 0.04 0.02 -0.01 -0.01 -0.01 18 6 -0.01 0.03 -0.02 0.00 -0.02 0.00 0.00 0.01 0.00 19 6 0.06 -0.01 0.07 -0.02 -0.00 -0.03 0.01 -0.00 0.01 20 6 -0.05 -0.01 -0.06 0.02 0.00 0.02 -0.01 0.00 -0.01 21 6 -0.00 0.01 -0.00 0.01 0.02 -0.02 -0.00 -0.01 0.01 22 6 -0.00 0.00 0.01 -0.02 0.00 0.06 0.00 0.00 -0.01 23 6 0.00 -0.01 -0.00 0.04 -0.20 -0.16 0.00 0.00 0.00 24 6 -0.00 0.01 0.01 -0.09 0.16 0.36 -0.00 -0.01 0.01 25 6 0.00 -0.01 -0.00 0.02 -0.05 -0.07 0.00 0.00 -0.00 26 6 -0.00 0.00 0.00 0.01 0.04 -0.07 0.00 -0.00 -0.00 27 6 0.00 -0.00 -0.01 0.01 -0.06 -0.01 -0.00 -0.00 0.00 28 6 -0.00 -0.01 0.00 -0.02 0.00 0.08 -0.00 0.00 -0.00 29 6 -0.00 0.01 0.00 -0.00 0.07 -0.01 0.00 -0.00 -0.00 30 6 0.00 -0.01 -0.01 0.03 -0.09 -0.08 -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 0.15 0.04 33 1 -0.05 0.02 0.22 0.00 -0.00 -0.00 0.03 -0.01 -0.13 34 1 -0.14 -0.01 -0.19 0.07 -0.01 0.09 -0.02 0.00 -0.03 35 1 -0.07 -0.11 -0.07 0.03 0.05 0.03 -0.01 -0.03 -0.02 36 1 -0.02 -0.00 0.09 -0.01 0.01 0.03 0.01 -0.00 -0.01 37 1 -0.00 0.00 0.01 -0.13 0.25 0.48 -0.00 0.00 0.00 38 1 0.00 0.01 -0.01 -0.05 0.00 0.19 -0.00 -0.00 0.01 39 1 -0.00 0.02 0.01 -0.08 0.24 0.24 -0.00 -0.00 0.00 40 1 -0.00 0.01 -0.00 -0.07 0.03 0.27 -0.00 -0.00 0.01 41 1 -0.00 0.02 0.01 -0.07 0.27 0.21 0.00 -0.00 -0.00 42 1 0.51 -0.21 0.11 0.01 -0.00 0.01 0.17 -0.14 0.72 43 1 0.08 0.51 0.35 -0.00 0.01 0.01 0.16 0.51 0.26 103 104 105 A A A Frequencies -- 1544.4620 1556.0496 1558.2122 Red. masses -- 4.4344 6.5047 3.6589 Frc consts -- 6.2321 9.2795 5.2342 IR Inten -- 49.4030 785.3895 315.0055 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 0.01 0.00 -0.01 -0.02 -0.01 -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 -0.01 0.01 0.01 0.01 -0.00 0.01 -0.00 0.00 0.00 5 1 0.01 -0.05 0.01 -0.00 0.02 0.01 0.00 -0.01 0.01 6 7 0.01 -0.01 -0.02 -0.01 0.01 0.03 0.02 -0.02 -0.06 7 7 0.00 -0.02 -0.02 -0.01 0.02 0.02 0.01 -0.04 -0.03 8 7 -0.00 0.01 0.00 -0.01 0.00 0.02 0.01 -0.00 -0.03 9 7 -0.00 0.05 0.00 -0.00 0.01 0.01 0.01 0.03 -0.03 10 7 0.00 -0.01 -0.02 0.00 -0.01 -0.02 -0.01 0.01 0.02 11 6 -0.01 0.04 0.03 0.01 -0.04 -0.03 -0.02 0.08 0.06 12 6 -0.01 0.00 0.03 0.01 -0.02 -0.05 -0.02 0.03 0.09 13 6 0.01 -0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.00 -0.00 14 6 0.04 0.01 -0.05 -0.00 -0.04 -0.04 0.01 -0.01 -0.03 15 6 -0.04 -0.07 -0.04 0.10 0.32 0.10 0.02 0.09 0.02 16 6 0.01 0.05 0.01 -0.07 -0.17 -0.07 -0.02 -0.04 -0.03 17 6 0.01 -0.11 0.02 -0.00 0.32 -0.02 0.01 0.07 0.00 18 6 0.00 0.08 0.01 -0.06 -0.28 -0.08 -0.02 -0.07 -0.03 19 6 0.02 -0.03 0.02 0.03 0.09 0.03 0.02 0.02 0.02 20 6 -0.01 0.07 -0.02 -0.01 -0.23 0.03 -0.00 -0.05 0.00 21 6 -0.09 -0.10 0.29 -0.02 -0.01 0.06 -0.05 -0.05 0.15 22 6 0.08 0.09 -0.28 0.02 0.02 -0.06 0.04 0.04 -0.15 23 6 -0.01 0.04 0.02 -0.01 0.05 0.04 0.00 -0.02 -0.01 24 6 -0.01 -0.11 0.04 0.02 -0.09 -0.07 -0.04 -0.00 0.15 25 6 -0.02 0.04 0.08 -0.03 0.05 0.10 0.04 -0.09 -0.14 26 6 0.02 0.04 -0.10 0.01 0.03 -0.07 -0.01 -0.04 0.06 27 6 0.01 -0.10 -0.02 0.01 -0.07 -0.03 -0.02 0.08 0.06 28 6 -0.02 0.07 0.07 -0.02 0.04 0.08 0.03 -0.00 -0.14 29 6 0.01 0.02 -0.07 0.02 0.03 -0.07 -0.03 -0.07 0.14 30 6 0.01 -0.06 -0.02 0.01 -0.06 -0.02 -0.02 0.12 0.03 31 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 32 1 0.01 -0.09 -0.03 -0.01 0.11 0.03 0.02 -0.19 -0.06 33 1 0.01 -0.05 -0.04 -0.02 0.07 0.07 0.03 -0.12 -0.13 34 1 -0.04 0.06 -0.06 0.10 -0.19 0.17 0.02 -0.05 0.04 35 1 -0.05 -0.05 -0.06 0.10 0.26 0.21 0.01 0.07 0.05 36 1 0.15 -0.02 -0.49 0.00 0.00 -0.03 0.06 -0.01 -0.21 37 1 0.00 0.03 0.00 0.02 -0.04 -0.10 -0.03 0.07 0.12 38 1 -0.09 -0.03 0.38 -0.07 -0.02 0.29 0.08 0.02 -0.34 39 1 -0.07 0.19 0.22 -0.05 0.16 0.17 0.07 -0.26 -0.22 40 1 -0.06 -0.03 0.27 -0.06 -0.02 0.24 0.10 0.02 -0.42 41 1 -0.05 0.17 0.18 -0.05 0.15 0.16 0.09 -0.27 -0.29 42 1 -0.06 0.02 -0.03 0.07 -0.02 0.02 0.01 -0.01 0.02 43 1 -0.05 -0.04 0.01 -0.00 0.04 0.02 -0.04 0.03 0.06 106 107 108 A A A Frequencies -- 1560.9810 1606.5087 1627.6463 Red. masses -- 4.0013 6.5241 7.6685 Frc consts -- 5.7444 9.9206 11.9696 IR Inten -- 55.2037 0.4633 146.7373 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 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 1 -0.00 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.03 0.02 6 7 0.04 -0.06 -0.16 -0.00 0.00 0.00 -0.00 0.00 0.00 7 7 0.02 -0.11 -0.08 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 0.03 -0.02 -0.12 -0.00 0.00 0.00 -0.00 0.00 0.01 9 7 -0.00 -0.01 0.01 -0.00 0.03 0.00 0.00 0.00 -0.00 10 7 0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 11 6 -0.05 0.21 0.16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 -0.07 0.09 0.27 0.00 -0.00 -0.00 0.00 -0.00 -0.01 13 6 -0.01 -0.01 0.02 0.00 -0.00 -0.00 0.01 -0.00 0.00 14 6 -0.02 0.00 0.02 0.00 -0.00 -0.01 0.02 0.00 -0.02 15 6 0.01 0.01 0.01 0.00 0.01 0.00 -0.12 0.04 -0.13 16 6 0.00 -0.01 0.00 -0.01 -0.00 -0.01 0.26 -0.07 0.32 17 6 -0.01 0.02 -0.01 0.00 0.00 0.01 -0.20 0.15 -0.25 18 6 0.00 -0.02 0.00 -0.00 -0.01 -0.01 0.14 0.05 0.15 19 6 -0.01 0.01 -0.01 0.01 0.00 0.01 -0.23 0.03 -0.27 20 6 0.00 -0.02 0.00 -0.00 -0.00 -0.00 0.14 -0.20 0.18 21 6 0.03 0.03 -0.08 -0.02 -0.02 0.05 -0.02 -0.01 0.05 22 6 -0.02 -0.02 0.08 0.02 0.01 -0.06 0.01 0.01 -0.03 23 6 -0.00 0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 -0.01 24 6 0.02 0.00 -0.07 -0.01 -0.09 0.05 -0.00 0.00 0.01 25 6 -0.02 0.04 0.05 0.01 0.34 -0.15 0.00 0.00 -0.01 26 6 0.00 0.01 -0.02 -0.03 -0.19 0.17 -0.00 -0.00 0.00 27 6 0.01 -0.03 -0.02 -0.03 0.26 0.04 -0.00 0.00 0.00 28 6 -0.01 -0.00 0.05 0.00 -0.32 0.09 0.00 -0.00 0.00 29 6 0.01 0.03 -0.05 0.02 0.16 -0.14 0.00 0.00 -0.00 30 6 0.01 -0.05 -0.01 0.02 -0.23 -0.02 -0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 0.00 0.02 -0.01 0.00 0.00 -0.00 32 1 0.06 -0.53 -0.16 -0.00 0.00 0.00 -0.00 0.00 0.00 33 1 0.10 -0.35 -0.39 -0.00 0.00 0.00 -0.00 0.00 0.01 34 1 0.00 -0.01 0.01 0.01 -0.00 0.01 -0.34 -0.05 -0.43 35 1 0.01 0.01 0.01 0.00 0.01 0.00 0.01 -0.27 0.04 36 1 -0.04 0.00 0.13 0.02 -0.00 -0.07 0.02 0.01 -0.11 37 1 0.01 -0.03 -0.06 -0.01 0.07 0.05 -0.00 0.01 0.02 38 1 -0.03 -0.01 0.12 0.10 -0.12 -0.37 0.00 -0.00 -0.01 39 1 -0.03 0.09 0.08 0.10 -0.20 -0.35 0.00 -0.00 -0.01 40 1 -0.04 -0.01 0.15 -0.07 0.10 0.24 -0.00 0.00 0.00 41 1 -0.03 0.10 0.11 -0.07 0.08 0.25 -0.00 -0.00 0.00 42 1 0.03 -0.03 0.08 -0.00 0.00 -0.00 -0.05 0.01 -0.02 43 1 -0.03 0.10 0.13 -0.01 -0.00 0.00 -0.00 -0.02 -0.01 109 110 111 A A A Frequencies -- 1660.4761 2342.5175 3104.1965 Red. masses -- 5.6735 12.6835 1.0657 Frc consts -- 9.2165 41.0068 6.0503 IR Inten -- 36.4018 170.7813 10.6125 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 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 0.01 -0.00 -0.02 -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 0.03 -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 0.29 -0.00 0.00 0.01 0.00 -0.00 0.00 27 6 0.07 -0.16 -0.23 0.00 -0.01 -0.01 0.00 -0.00 0.00 28 6 -0.04 0.05 0.17 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 0.00 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 0.01 0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 38 1 0.08 0.14 -0.37 -0.00 0.00 0.00 -0.00 0.00 -0.00 39 1 -0.06 0.33 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 -0.14 -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 0.37 0.04 43 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.48 -0.52 0.59 112 113 114 A A A Frequencies -- 3156.8344 3197.4990 3212.1442 Red. masses -- 1.0883 1.1017 1.0884 Frc consts -- 6.3901 6.6362 6.6164 IR Inten -- 188.4738 0.5502 7.1100 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 -0.07 -0.01 27 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.03 -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 0.64 -0.47 0.60 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 -0.05 0.03 38 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.09 0.79 0.11 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.08 -0.38 0.44 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.07 0.01 41 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 0.02 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 -0.19 0.20 -0.23 -0.00 0.00 -0.00 115 116 117 A A A Frequencies -- 3218.3067 3226.6407 3233.2413 Red. masses -- 1.0903 1.0956 1.0886 Frc consts -- 6.6533 6.7208 6.7047 IR Inten -- 2.9231 12.2985 16.5198 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 0.03 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 -0.08 -0.01 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 -0.01 0.05 0.01 -0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 0.01 0.04 -0.06 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 0.00 -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 -0.00 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 -0.01 -0.34 -0.01 35 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.93 0.10 37 1 0.00 0.00 -0.00 0.01 0.04 -0.03 -0.00 -0.01 0.01 38 1 0.01 -0.05 -0.01 0.07 -0.57 -0.08 0.00 -0.00 -0.00 39 1 0.01 0.04 -0.05 -0.11 -0.51 0.61 -0.00 -0.00 0.00 40 1 -0.10 0.90 0.14 0.00 -0.01 -0.00 0.00 -0.00 -0.00 41 1 -0.05 -0.24 0.29 -0.01 -0.05 0.06 -0.00 -0.01 0.01 42 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.03 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 -- 3233.5959 3235.7821 3267.7076 Red. masses -- 1.0903 1.0943 1.0968 Frc consts -- 6.7171 6.7504 6.9004 IR Inten -- 0.8569 1.5019 6.1254 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 -0.08 -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 -0.03 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 26 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 28 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 29 6 -0.00 0.00 -0.00 -0.00 0.03 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 -0.42 0.88 33 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.08 0.05 34 1 0.02 0.93 0.02 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 0.34 0.04 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 37 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 38 1 -0.00 0.00 0.00 -0.00 0.04 0.01 -0.00 0.00 0.00 39 1 0.00 0.00 -0.00 0.01 0.04 -0.05 0.00 0.00 -0.00 40 1 0.00 -0.00 -0.00 0.04 -0.37 -0.06 0.00 -0.00 -0.00 41 1 0.00 0.00 -0.00 -0.12 -0.59 0.70 -0.00 -0.00 0.00 42 1 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 43 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 121 122 123 A A A Frequencies -- 3276.1593 3288.8145 3783.7368 Red. masses -- 1.0935 1.0994 1.0663 Frc consts -- 6.9152 7.0059 8.9942 IR Inten -- 19.7141 0.7435 42.6997 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 0.98 0.21 0.04 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 0.01 -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 -0.04 0.08 -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 0.14 0.80 -0.57 -0.00 -0.00 0.00 -0.00 -0.00 0.00 38 1 -0.01 0.07 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 39 1 0.00 0.00 -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 -- 5823.65091******************** X -0.20662 -0.68229 0.70127 Y 0.01560 0.71435 0.69962 Z 0.97830 -0.15550 0.13696 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01487 0.00277 0.00262 Rotational constants (GHZ): 0.30990 0.05779 0.05463 Zero-point vibrational energy 795378.9 (Joules/Mol) 190.10013 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 20.55 24.44 40.77 46.50 61.17 (Kelvin) 63.97 83.13 89.90 124.38 151.16 185.96 200.60 221.58 236.46 250.71 275.14 318.37 343.76 392.53 407.40 418.93 448.76 492.80 511.10 534.26 564.12 574.98 586.97 640.36 646.14 660.80 692.84 702.52 771.56 777.02 797.16 811.95 815.65 831.99 846.48 859.75 908.56 933.59 948.16 950.49 966.61 995.00 998.59 1066.02 1067.53 1101.02 1131.11 1141.68 1167.67 1217.02 1219.17 1228.98 1235.38 1243.50 1255.50 1279.30 1289.08 1290.94 1329.14 1348.20 1398.91 1403.30 1428.88 1438.13 1469.65 1477.41 1487.41 1489.19 1571.64 1651.19 1670.99 1679.01 1696.84 1737.88 1742.90 1769.51 1776.96 1782.02 1786.66 1808.46 1826.75 1871.45 1893.52 1901.57 1914.07 1929.06 1947.51 1958.60 1965.11 1984.59 2028.95 2030.86 2089.53 2093.24 2108.97 2119.41 2141.82 2222.14 2238.81 2241.92 2245.90 2311.41 2341.82 2389.05 3370.36 4466.25 4541.98 4600.49 4621.56 4630.43 4642.42 4651.91 4652.42 4655.57 4701.50 4713.66 4731.87 5443.95 Zero-point correction= 0.302944 (Hartree/Particle) Thermal correction to Energy= 0.328107 Thermal correction to Enthalpy= 0.329052 Thermal correction to Gibbs Free Energy= 0.243701 Sum of electronic and zero-point Energies= -1754.442136 Sum of electronic and thermal Energies= -1754.416973 Sum of electronic and thermal Enthalpies= -1754.416029 Sum of electronic and thermal Free Energies= -1754.501380 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 205.891 96.089 179.636 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 37.039 Vibrational 204.113 90.128 98.594 Vibration 1 0.593 1.986 7.303 Vibration 2 0.593 1.986 6.959 Vibration 3 0.593 1.984 5.943 Vibration 4 0.594 1.983 5.682 Vibration 5 0.595 1.980 5.138 Vibration 6 0.595 1.980 5.050 Vibration 7 0.596 1.974 4.532 Vibration 8 0.597 1.972 4.377 Vibration 9 0.601 1.959 3.739 Vibration 10 0.605 1.945 3.358 Vibration 11 0.612 1.924 2.957 Vibration 12 0.615 1.914 2.812 Vibration 13 0.620 1.898 2.622 Vibration 14 0.623 1.886 2.499 Vibration 15 0.627 1.874 2.389 Vibration 16 0.634 1.852 2.216 Vibration 17 0.648 1.809 1.949 Vibration 18 0.657 1.781 1.811 Vibration 19 0.676 1.723 1.578 Vibration 20 0.682 1.705 1.515 Vibration 21 0.687 1.690 1.467 Vibration 22 0.700 1.651 1.352 Vibration 23 0.722 1.590 1.200 Vibration 24 0.731 1.565 1.143 Vibration 25 0.743 1.531 1.074 Vibration 26 0.760 1.487 0.992 Vibration 27 0.766 1.471 0.964 Vibration 28 0.773 1.453 0.934 Vibration 29 0.804 1.372 0.811 Vibration 30 0.808 1.363 0.799 Vibration 31 0.817 1.340 0.768 Vibration 32 0.838 1.291 0.706 Vibration 33 0.844 1.276 0.688 Vibration 34 0.891 1.170 0.573 Vibration 35 0.895 1.161 0.565 Vibration 36 0.909 1.131 0.536 Vibration 37 0.920 1.108 0.515 Vibration 38 0.923 1.103 0.510 Vibration 39 0.935 1.078 0.489 Vibration 40 0.946 1.057 0.470 Vibration 41 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.804596-112 -112.094422 -258.106946 Total V=0 0.177806D+28 27.249947 62.745323 Vib (Bot) 0.853840-128 -128.068624 -294.888904 Vib (Bot) 1 0.145068D+02 1.161572 2.674617 Vib (Bot) 2 0.121973D+02 1.086263 2.501213 Vib (Bot) 3 0.730799D+01 0.863798 1.988969 Vib (Bot) 4 0.640503D+01 0.806521 1.857084 Vib (Bot) 5 0.486567D+01 0.687142 1.582204 Vib (Bot) 6 0.465210D+01 0.667649 1.537318 Vib (Bot) 7 0.357484D+01 0.553256 1.273919 Vib (Bot) 8 0.330379D+01 0.519013 1.195071 Vib (Bot) 9 0.237984D+01 0.376547 0.867032 Vib (Bot) 10 0.195139D+01 0.290343 0.668541 Vib (Bot) 11 0.157758D+01 0.197993 0.455895 Vib (Bot) 12 0.145860D+01 0.163935 0.377475 Vib (Bot) 13 0.131512D+01 0.118965 0.273927 Vib (Bot) 14 0.122843D+01 0.089352 0.205741 Vib (Bot) 15 0.115492D+01 0.062551 0.144029 Vib (Bot) 16 0.104611D+01 0.019578 0.045079 Vib (Bot) 17 0.893438D+00 -0.048936 -0.112679 Vib (Bot) 18 0.821073D+00 -0.085618 -0.197144 Vib (Bot) 19 0.707361D+00 -0.150359 -0.346215 Vib (Bot) 20 0.677856D+00 -0.168863 -0.388821 Vib (Bot) 21 0.656349D+00 -0.182865 -0.421063 Vib (Bot) 22 0.605578D+00 -0.217830 -0.501572 Vib (Bot) 23 0.541256D+00 -0.266597 -0.613863 Vib (Bot) 24 0.517599D+00 -0.286006 -0.658554 Vib (Bot) 25 0.489845D+00 -0.309941 -0.713666 Vib (Bot) 26 0.457203D+00 -0.339891 -0.782628 Vib (Bot) 27 0.446124D+00 -0.350545 -0.807159 Vib (Bot) 28 0.434334D+00 -0.362176 -0.833941 Vib (Bot) 29 0.386839D+00 -0.412469 -0.949746 Vib (Bot) 30 0.382135D+00 -0.417784 -0.961983 Vib (Bot) 31 0.370558D+00 -0.431144 -0.992746 Vib (Bot) 32 0.346846D+00 -0.459863 -1.058874 Vib (Bot) 33 0.340087D+00 -0.468410 -1.078554 Vib (Bot) 34 0.296484D+00 -0.527998 -1.215761 Vib (Bot) 35 0.293354D+00 -0.532608 -1.226376 Vib (Bot) 36 0.282138D+00 -0.549539 -1.265359 Vib (Bot) 37 0.274245D+00 -0.561861 -1.293733 Vib (Bot) 38 0.272312D+00 -0.564934 -1.300808 Vib (Bot) 39 0.263975D+00 -0.578437 -1.331901 Vib (Bot) 40 0.256842D+00 -0.590334 -1.359294 Vib (Bot) 41 0.250513D+00 -0.601170 -1.384244 Vib (V=0) 0.188689D+12 11.275746 25.963365 Vib (V=0) 1 0.150154D+02 1.176537 2.709077 Vib (V=0) 2 0.127075D+02 1.104061 2.542195 Vib (V=0) 3 0.782508D+01 0.893489 2.057334 Vib (V=0) 4 0.692452D+01 0.840390 1.935069 Vib (V=0) 5 0.539129D+01 0.731693 1.684785 Vib (V=0) 6 0.517889D+01 0.714237 1.644591 Vib (V=0) 7 0.410963D+01 0.613803 1.413334 Vib (V=0) 8 0.384141D+01 0.584491 1.345840 Vib (V=0) 9 0.293179D+01 0.467133 1.075614 Vib (V=0) 10 0.251443D+01 0.400439 0.922045 Vib (V=0) 11 0.215492D+01 0.333432 0.767755 Vib (V=0) 12 0.204192D+01 0.310038 0.713888 Vib (V=0) 13 0.190696D+01 0.280342 0.645511 Vib (V=0) 14 0.182629D+01 0.261570 0.602288 Vib (V=0) 15 0.175850D+01 0.245144 0.564464 Vib (V=0) 16 0.165946D+01 0.219967 0.506492 Vib (V=0) 17 0.152383D+01 0.182937 0.421228 Vib (V=0) 18 0.146133D+01 0.164749 0.379349 Vib (V=0) 19 0.136623D+01 0.135525 0.312057 Vib (V=0) 20 0.134231D+01 0.127853 0.294393 Vib (V=0) 21 0.132510D+01 0.122249 0.281490 Vib (V=0) 22 0.128532D+01 0.109011 0.251006 Vib (V=0) 23 0.123686D+01 0.092320 0.212574 Vib (V=0) 24 0.121966D+01 0.086238 0.198571 Vib (V=0) 25 0.119996D+01 0.079168 0.182291 Vib (V=0) 26 0.117752D+01 0.070969 0.163411 Vib (V=0) 27 0.117009D+01 0.068221 0.157084 Vib (V=0) 28 0.116230D+01 0.065320 0.150404 Vib (V=0) 29 0.113217D+01 0.053913 0.124140 Vib (V=0) 30 0.112931D+01 0.052812 0.121604 Vib (V=0) 31 0.112234D+01 0.050126 0.115420 Vib (V=0) 32 0.110852D+01 0.044745 0.103030 Vib (V=0) 33 0.110470D+01 0.043243 0.099572 Vib (V=0) 34 0.108129D+01 0.033944 0.078159 Vib (V=0) 35 0.107970D+01 0.033305 0.076687 Vib (V=0) 36 0.107411D+01 0.031049 0.071492 Vib (V=0) 37 0.107027D+01 0.029494 0.067913 Vib (V=0) 38 0.106934D+01 0.029118 0.067046 Vib (V=0) 39 0.106541D+01 0.027515 0.063355 Vib (V=0) 40 0.106211D+01 0.026170 0.060258 Vib (V=0) 41 0.105925D+01 0.024997 0.057558 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.277459D+08 7.443199 17.138599 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000102 -0.000000064 -0.000000154 2 9 -0.000000670 0.000000623 0.000000276 3 9 -0.000000035 0.000000085 0.000000101 4 8 -0.000000374 0.000000088 -0.000000191 5 1 -0.000000382 0.000000185 -0.000000088 6 7 -0.000000753 0.000000130 -0.000000463 7 7 -0.000000461 0.000000111 -0.000000297 8 7 -0.000000447 0.000000017 -0.000000341 9 7 0.000000224 -0.000000138 0.000000058 10 7 0.000001209 -0.000000487 0.000000381 11 6 -0.000000665 0.000000136 -0.000000374 12 6 -0.000000611 0.000000042 -0.000000470 13 6 -0.000000261 -0.000000032 -0.000000255 14 6 -0.000000219 0.000000056 -0.000000090 15 6 -0.000000273 0.000000249 0.000000080 16 6 -0.000000454 0.000000355 0.000000104 17 6 -0.000000525 0.000000451 0.000000230 18 6 -0.000000399 0.000000491 0.000000332 19 6 -0.000000184 0.000000442 0.000000348 20 6 -0.000000169 0.000000213 0.000000161 21 6 -0.000000039 0.000000009 -0.000000019 22 6 0.000000035 -0.000000046 -0.000000032 23 6 0.000000111 -0.000000122 -0.000000114 24 6 0.000000278 -0.000000171 -0.000000001 25 6 0.000000469 -0.000000240 0.000000080 26 6 0.000000526 -0.000000295 0.000000018 27 6 0.000000711 -0.000000382 0.000000112 28 6 0.000000856 -0.000000366 0.000000232 29 6 0.000000813 -0.000000294 0.000000266 30 6 0.000000617 -0.000000255 0.000000204 31 6 0.000001044 -0.000000426 0.000000341 32 1 -0.000000735 0.000000195 -0.000000369 33 1 -0.000000625 0.000000034 -0.000000505 34 1 -0.000000556 0.000000364 0.000000026 35 1 -0.000000434 0.000000618 0.000000461 36 1 0.000000080 -0.000000011 0.000000056 37 1 0.000000108 -0.000000168 -0.000000169 38 1 0.000000410 -0.000000292 -0.000000049 39 1 0.000000746 -0.000000414 0.000000087 40 1 0.000000917 -0.000000304 0.000000380 41 1 0.000000578 -0.000000191 0.000000245 42 1 -0.000000147 -0.000000066 -0.000000223 43 1 -0.000000214 -0.000000132 -0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001209 RMS 0.000000379 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000079 RMS 0.000000010 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00069 0.00272 0.00374 0.00511 0.00668 Eigenvalues --- 0.00775 0.01107 0.01314 0.01501 0.01575 Eigenvalues --- 0.01645 0.01670 0.01744 0.01845 0.01869 Eigenvalues --- 0.02048 0.02075 0.02304 0.02310 0.02339 Eigenvalues --- 0.02440 0.02605 0.02650 0.02711 0.02735 Eigenvalues --- 0.02761 0.02872 0.03086 0.03250 0.03468 Eigenvalues --- 0.03700 0.04258 0.04332 0.04661 0.05179 Eigenvalues --- 0.05714 0.05792 0.06400 0.06453 0.07129 Eigenvalues --- 0.07254 0.07821 0.08345 0.09852 0.10764 Eigenvalues --- 0.10959 0.11097 0.11389 0.11462 0.11762 Eigenvalues --- 0.11900 0.11978 0.12053 0.12642 0.12876 Eigenvalues --- 0.13228 0.15109 0.15645 0.15739 0.16063 Eigenvalues --- 0.17587 0.17749 0.17876 0.18222 0.19180 Eigenvalues --- 0.19468 0.19574 0.19849 0.20299 0.21167 Eigenvalues --- 0.21871 0.22552 0.23275 0.23540 0.24901 Eigenvalues --- 0.25977 0.26972 0.27207 0.27489 0.28684 Eigenvalues --- 0.29592 0.30894 0.31407 0.33585 0.33605 Eigenvalues --- 0.34490 0.34850 0.35015 0.35568 0.36096 Eigenvalues --- 0.36348 0.36483 0.36831 0.36853 0.37102 Eigenvalues --- 0.37163 0.37347 0.37370 0.37826 0.37995 Eigenvalues --- 0.38146 0.38453 0.38838 0.40631 0.41889 Eigenvalues --- 0.42278 0.42411 0.43079 0.43711 0.45306 Eigenvalues --- 0.45980 0.45989 0.46760 0.47965 0.49416 Eigenvalues --- 0.50601 0.51508 0.51615 0.51854 0.52688 Eigenvalues --- 0.54886 0.60553 1.24037 Angle between quadratic step and forces= 82.38 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000450 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 3.38401 -0.00000 0.00000 -0.00000 -0.00000 3.38401 R2 3.21231 -0.00000 0.00000 -0.00000 -0.00000 3.21231 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.60739 -0.00000 0.00000 -0.00000 -0.00000 2.60739 R5 1.83126 -0.00000 0.00000 -0.00000 -0.00000 1.83126 R6 2.68351 0.00000 0.00000 -0.00000 -0.00000 2.68351 R7 2.57959 0.00000 0.00000 -0.00000 -0.00000 2.57959 R8 2.50114 -0.00000 0.00000 -0.00000 -0.00000 2.50114 R9 2.57718 0.00000 0.00000 0.00000 0.00000 2.57718 R10 2.50187 -0.00000 0.00000 -0.00000 -0.00000 2.50187 R11 2.55639 0.00000 0.00000 0.00000 0.00000 2.55639 R12 2.73851 0.00000 0.00000 0.00000 0.00000 2.73851 R13 2.54139 -0.00000 0.00000 -0.00000 -0.00000 2.54139 R14 2.54327 -0.00000 0.00000 -0.00000 -0.00000 2.54327 R15 2.19911 0.00000 0.00000 -0.00000 -0.00000 2.19911 R16 2.04347 -0.00000 0.00000 -0.00000 -0.00000 2.04347 R17 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 R18 2.94569 -0.00000 0.00000 -0.00000 -0.00000 2.94569 R19 2.05462 0.00000 0.00000 -0.00000 -0.00000 2.05462 R20 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R21 2.97428 0.00000 0.00000 0.00000 0.00000 2.97428 R22 2.80510 -0.00000 0.00000 -0.00000 -0.00000 2.80510 R23 2.64846 0.00000 0.00000 0.00000 0.00000 2.64846 R24 2.64305 0.00000 0.00000 -0.00000 -0.00000 2.64305 R25 2.62731 0.00000 0.00000 0.00000 0.00000 2.62731 R26 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 R27 2.64499 0.00000 0.00000 0.00000 0.00000 2.64499 R28 2.61367 0.00000 0.00000 0.00000 0.00000 2.61367 R29 2.05756 0.00000 0.00000 0.00000 0.00000 2.05756 R30 2.58659 0.00000 0.00000 0.00000 0.00000 2.58659 R31 2.61674 -0.00000 0.00000 -0.00000 -0.00000 2.61674 R32 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 R33 2.65315 -0.00000 0.00000 -0.00000 -0.00000 2.65315 R34 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R35 2.78930 -0.00000 0.00000 -0.00000 -0.00000 2.78930 R36 2.65563 -0.00000 0.00000 -0.00000 -0.00000 2.65563 R37 2.65673 -0.00000 0.00000 -0.00000 -0.00000 2.65673 R38 2.62434 0.00000 0.00000 0.00000 0.00000 2.62434 R39 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R40 2.65521 0.00000 0.00000 0.00000 0.00000 2.65521 R41 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R42 2.65622 0.00000 0.00000 0.00000 0.00000 2.65622 R43 2.70783 0.00000 0.00000 0.00000 0.00000 2.70783 R44 2.62308 -0.00000 0.00000 -0.00000 -0.00000 2.62308 R45 2.04889 0.00000 0.00000 0.00000 0.00000 2.04889 R46 2.04706 -0.00000 0.00000 -0.00000 -0.00000 2.04706 A1 1.55035 -0.00000 0.00000 -0.00000 -0.00000 1.55035 A2 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A3 1.78899 0.00000 0.00000 0.00000 0.00000 1.78899 A4 1.78498 -0.00000 0.00000 -0.00000 -0.00000 1.78498 A5 1.91126 0.00000 0.00000 -0.00000 -0.00000 1.91126 A6 2.11158 -0.00000 0.00000 -0.00000 -0.00000 2.11158 A7 2.26004 0.00000 0.00000 0.00000 0.00000 2.26004 A8 1.96476 -0.00000 0.00000 0.00000 0.00000 1.96476 A9 2.01167 0.00000 0.00000 0.00000 0.00000 2.01167 A10 2.15010 -0.00000 0.00000 0.00000 0.00000 2.15010 A11 2.12139 -0.00000 0.00000 -0.00000 -0.00000 2.12139 A12 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A13 2.21389 0.00000 0.00000 0.00000 0.00000 2.21389 A14 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A15 1.96929 -0.00000 0.00000 -0.00000 -0.00000 1.96929 A16 1.87577 -0.00000 0.00000 -0.00000 -0.00000 1.87577 A17 1.90532 0.00000 0.00000 0.00000 0.00000 1.90532 A18 1.91694 0.00000 0.00000 -0.00000 -0.00000 1.91694 A19 1.88243 0.00000 0.00000 0.00000 0.00000 1.88243 A20 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A21 1.83151 0.00000 0.00000 0.00000 0.00000 1.83151 A22 1.95005 -0.00000 0.00000 -0.00000 -0.00000 1.95005 A23 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A24 1.93445 -0.00000 0.00000 -0.00000 -0.00000 1.93445 A25 1.93185 0.00000 0.00000 0.00000 0.00000 1.93185 A26 1.86273 -0.00000 0.00000 -0.00000 -0.00000 1.86273 A27 2.09774 -0.00000 0.00000 -0.00000 -0.00000 2.09774 A28 2.12397 -0.00000 0.00000 0.00000 0.00000 2.12397 A29 2.06029 0.00000 0.00000 0.00000 0.00000 2.06029 A30 2.07806 0.00000 0.00000 -0.00000 -0.00000 2.07806 A31 2.13356 -0.00000 0.00000 0.00000 0.00000 2.13356 A32 2.07014 -0.00000 0.00000 -0.00000 -0.00000 2.07014 A33 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 A34 2.08812 0.00000 0.00000 0.00000 0.00000 2.08812 A35 2.12945 -0.00000 0.00000 -0.00000 -0.00000 2.12945 A36 2.06119 0.00000 0.00000 0.00000 0.00000 2.06119 A37 2.07157 -0.00000 0.00000 -0.00000 -0.00000 2.07157 A38 2.14890 -0.00000 0.00000 -0.00000 -0.00000 2.14890 A39 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A40 2.05443 -0.00000 0.00000 -0.00000 -0.00000 2.05443 A41 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A42 2.13353 0.00000 0.00000 0.00000 0.00000 2.13353 A43 2.23851 -0.00000 0.00000 0.00000 0.00000 2.23851 A44 2.03637 0.00000 0.00000 -0.00000 -0.00000 2.03637 A45 2.00830 0.00000 0.00000 0.00000 0.00000 2.00830 A46 1.96065 0.00000 0.00000 -0.00000 -0.00000 1.96065 A47 2.19303 -0.00000 0.00000 -0.00000 -0.00000 2.19303 A48 2.12853 0.00000 0.00000 0.00000 0.00000 2.12853 A49 1.95123 0.00000 0.00000 0.00000 0.00000 1.95123 A50 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A51 2.23295 -0.00000 0.00000 0.00000 0.00000 2.23295 A52 1.99774 0.00000 0.00000 -0.00000 -0.00000 1.99774 A53 2.09649 0.00000 0.00000 -0.00000 -0.00000 2.09649 A54 2.18893 -0.00000 0.00000 0.00000 0.00000 2.18893 A55 2.12300 -0.00000 0.00000 0.00000 0.00000 2.12300 A56 2.08391 -0.00000 0.00000 -0.00000 -0.00000 2.08391 A57 2.07627 0.00000 0.00000 -0.00000 -0.00000 2.07627 A58 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A59 2.10678 0.00000 0.00000 0.00000 0.00000 2.10678 A60 2.06896 -0.00000 0.00000 -0.00000 -0.00000 2.06896 A61 2.09131 -0.00000 0.00000 0.00000 0.00000 2.09131 A62 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A63 2.09291 -0.00000 0.00000 -0.00000 -0.00000 2.09291 A64 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A65 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A66 2.09638 0.00000 0.00000 0.00000 0.00000 2.09638 A67 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A68 2.09236 -0.00000 0.00000 -0.00000 -0.00000 2.09236 A69 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A70 2.10748 0.00000 0.00000 0.00000 0.00000 2.10748 A71 2.07876 -0.00000 0.00000 0.00000 0.00000 2.07876 A72 2.09695 -0.00000 0.00000 -0.00000 -0.00000 2.09695 A73 3.14108 0.00000 0.00000 0.00000 0.00000 3.14108 A74 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 D1 -0.00602 0.00000 0.00000 0.00000 0.00000 -0.00602 D2 3.08842 0.00000 0.00000 0.00000 0.00000 3.08842 D3 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D4 3.13569 -0.00000 0.00000 0.00000 0.00000 3.13569 D5 -2.91169 0.00000 0.00000 0.00000 0.00000 -2.91169 D6 -0.81427 0.00000 0.00000 0.00000 0.00000 -0.81426 D7 1.27462 -0.00000 0.00000 0.00000 0.00000 1.27462 D8 0.00246 0.00000 0.00000 0.00000 0.00000 0.00246 D9 3.13691 0.00000 0.00000 0.00000 0.00000 3.13691 D10 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D11 3.13638 -0.00000 0.00000 -0.00000 -0.00000 3.13638 D12 -0.00305 0.00000 0.00000 0.00000 0.00000 -0.00305 D13 -3.12037 -0.00000 0.00000 -0.00000 -0.00000 -3.12037 D14 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D15 -3.13423 -0.00000 0.00000 -0.00000 -0.00000 -3.13423 D16 0.00488 0.00000 0.00000 -0.00000 -0.00000 0.00488 D17 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13584 D18 3.11951 0.00000 0.00000 0.00000 0.00000 3.11951 D19 -0.02122 0.00000 0.00000 0.00000 0.00000 -0.02121 D20 1.79383 0.00000 0.00000 0.00000 0.00000 1.79383 D21 -0.32202 0.00000 0.00000 0.00000 0.00000 -0.32201 D22 -2.39665 0.00000 0.00000 0.00000 0.00000 -2.39664 D23 -1.31812 0.00000 0.00000 0.00000 0.00000 -1.31812 D24 2.84922 0.00000 0.00000 0.00000 0.00000 2.84923 D25 0.77460 0.00000 0.00000 0.00000 0.00000 0.77460 D26 0.01027 -0.00000 0.00000 -0.00000 -0.00000 0.01027 D27 -3.08617 -0.00000 0.00000 -0.00000 -0.00000 -3.08617 D28 -0.01023 0.00000 0.00000 0.00000 0.00000 -0.01023 D29 3.14007 0.00000 0.00000 0.00000 0.00000 3.14007 D30 1.12698 -0.00000 0.00000 0.00000 0.00000 1.12698 D31 -0.98077 0.00000 0.00000 0.00000 0.00000 -0.98077 D32 -3.04412 0.00000 0.00000 0.00000 0.00000 -3.04412 D33 -3.06391 -0.00000 0.00000 -0.00000 -0.00000 -3.06391 D34 1.11153 -0.00000 0.00000 -0.00000 -0.00000 1.11153 D35 -0.95182 0.00000 0.00000 0.00000 0.00000 -0.95182 D36 -0.97886 -0.00000 0.00000 0.00000 0.00000 -0.97886 D37 -3.08661 -0.00000 0.00000 0.00000 0.00000 -3.08661 D38 1.13323 0.00000 0.00000 0.00000 0.00000 1.13323 D39 -0.04262 0.00000 0.00000 0.00000 0.00000 -0.04262 D40 -3.13073 0.00000 0.00000 0.00000 0.00000 -3.13073 D41 1.99336 0.00000 0.00000 0.00000 0.00000 1.99336 D42 -1.09475 0.00000 0.00000 0.00000 0.00000 -1.09475 D43 -2.18495 0.00000 0.00000 0.00000 0.00000 -2.18495 D44 1.01012 0.00000 0.00000 0.00000 0.00000 1.01013 D45 0.12269 -0.00000 0.00000 -0.00000 -0.00000 0.12269 D46 -3.01547 -0.00000 0.00000 -0.00000 -0.00000 -3.01547 D47 -1.91462 -0.00000 0.00000 -0.00000 -0.00000 -1.91463 D48 1.23040 -0.00000 0.00000 -0.00000 -0.00000 1.23040 D49 2.26202 -0.00000 0.00000 -0.00000 -0.00000 2.26202 D50 -0.87614 -0.00000 0.00000 -0.00000 -0.00000 -0.87614 D51 -3.10996 -0.00000 0.00000 0.00000 0.00000 -3.10996 D52 -0.02654 0.00000 0.00000 0.00000 0.00000 -0.02654 D53 -0.01992 0.00000 0.00000 0.00000 0.00000 -0.01992 D54 3.06349 0.00000 0.00000 0.00000 0.00000 3.06349 D55 0.05405 -0.00000 0.00000 -0.00000 -0.00000 0.05405 D56 -3.13058 0.00000 0.00000 0.00000 0.00000 -3.13058 D57 -3.03517 -0.00000 0.00000 -0.00000 -0.00000 -3.03517 D58 0.06339 0.00000 0.00000 0.00000 0.00000 0.06339 D59 -3.13818 -0.00000 0.00000 -0.00000 -0.00000 -3.13818 D60 -0.05182 0.00000 0.00000 -0.00000 -0.00000 -0.05182 D61 0.05946 -0.00000 0.00000 -0.00000 -0.00000 0.05946 D62 -3.13736 -0.00000 0.00000 -0.00000 -0.00000 -3.13736 D63 -3.11672 0.00000 0.00000 0.00000 0.00000 -3.11672 D64 0.08234 0.00000 0.00000 0.00000 0.00000 0.08234 D65 0.08084 -0.00000 0.00000 0.00000 0.00000 0.08084 D66 -3.00328 0.00000 0.00000 0.00000 0.00000 -3.00328 D67 -0.03725 0.00000 0.00000 0.00000 0.00000 -0.03725 D68 3.04414 -0.00000 0.00000 -0.00000 -0.00000 3.04414 D69 3.06315 0.00000 0.00000 0.00000 0.00000 3.06315 D70 -0.03445 -0.00000 0.00000 -0.00000 -0.00000 -0.03445 D71 0.06706 -0.00000 0.00000 0.00000 0.00000 0.06706 D72 -3.12594 -0.00000 0.00000 0.00000 0.00000 -3.12594 D73 -3.07792 -0.00000 0.00000 0.00000 0.00000 -3.07792 D74 0.01226 -0.00000 0.00000 0.00000 0.00000 0.01226 D75 0.00547 0.00000 0.00000 -0.00000 -0.00000 0.00547 D76 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D77 -3.12928 0.00000 0.00000 -0.00000 -0.00000 -3.12928 D78 0.00307 -0.00000 0.00000 -0.00000 -0.00000 0.00307 D79 -3.09173 -0.00000 0.00000 -0.00001 -0.00001 -3.09173 D80 0.04994 -0.00000 0.00000 -0.00001 -0.00001 0.04994 D81 0.05959 -0.00000 0.00000 -0.00001 -0.00001 0.05959 D82 -3.08192 -0.00000 0.00000 -0.00001 -0.00001 -3.08193 D83 -3.13937 0.00000 0.00000 -0.00000 -0.00000 -3.13937 D84 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00661 D85 0.00215 0.00000 0.00000 -0.00000 -0.00000 0.00215 D86 -3.13506 -0.00000 0.00000 -0.00000 -0.00000 -3.13506 D87 3.13957 0.00000 0.00000 0.00000 0.00000 3.13957 D88 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14066 -0.00000 0.00000 0.00000 0.00000 3.14066 D91 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D92 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13652 -0.00000 0.00000 0.00000 0.00000 3.13652 D94 -0.00356 0.00000 0.00000 0.00000 0.00000 -0.00356 D95 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D96 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 D97 3.13927 -0.00000 0.00000 0.00000 0.00000 3.13927 D98 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D99 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D102 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D103 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D104 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D105 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D106 -0.00013 0.00000 0.00000 -0.00000 -0.00000 -0.00013 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.425892D-13 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7907 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6999 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3546 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3798 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9691 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4201 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3651 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3235 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3638 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3239 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3528 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4492 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3448 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3458 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1637 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0814 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0797 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5588 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0873 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0925 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5739 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4844 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4015 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3986 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3903 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0825 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3997 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3831 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0888 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3688 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3847 -DE/DX = 0.0 ! ! R32 R(21,36) 1.084 -DE/DX = 0.0 ! ! R33 R(23,24) 1.404 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0806 -DE/DX = 0.0 ! ! R35 R(24,25) 1.476 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4053 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4059 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3887 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0841 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4051 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0841 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4056 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4329 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3881 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0842 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0833 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.8284 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.1948 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.5018 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.2718 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.5069 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.9846 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.4908 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.5726 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.2604 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.1918 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5465 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.4585 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.8464 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.6951 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.8321 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.4737 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.1666 -DE/DX = 0.0 ! ! A18 A(14,13,42) 109.8325 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.8553 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.6575 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.9379 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.7294 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.0042 -DE/DX = 0.0 ! ! A24 A(13,14,15) 110.836 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.6868 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.7266 -DE/DX = 0.0 ! ! A27 A(14,15,16) 120.1914 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.6944 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.046 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.0641 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.244 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.6102 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.2763 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.6402 -DE/DX = 0.0 ! ! A35 A(16,17,18) 122.0084 -DE/DX = 0.0 ! ! A36 A(17,18,19) 118.0976 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.692 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.123 -DE/DX = 0.0 ! ! A39 A(18,19,20) 120.3441 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.7099 -DE/DX = 0.0 ! ! A41 A(3,20,19) 120.0021 -DE/DX = 0.0 ! ! A42 A(15,20,19) 122.2421 -DE/DX = 0.0 ! ! A43 A(14,21,22) 128.2571 -DE/DX = 0.0 ! ! A44 A(14,21,36) 116.6754 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.0672 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.3367 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.6512 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.9556 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.7972 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.2633 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.9384 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.462 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.1197 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.4162 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.6392 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.3994 -DE/DX = 0.0 ! ! A57 A(26,25,30) 118.9614 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.7469 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.7098 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.5428 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.8231 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.2617 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.9151 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.8935 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.993 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.1135 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.8252 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.8834 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.2915 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.7498 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.1039 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.1462 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9709 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9917 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3448 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.9533 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.0197 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.6618 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -166.8274 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -46.6539 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 73.0301 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1411 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.7317 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.2466 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.7012 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.1747 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -178.784 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.0198 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.5782 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.2797 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.6706 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 178.7348 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -1.2155 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 102.7788 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -18.4501 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -137.3175 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -75.5226 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 163.2486 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 44.3811 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.5882 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.8243 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.5863 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.9126 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 64.5713 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -56.1938 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -174.415 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -175.5489 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 63.6861 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -54.5351 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -56.0844 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.8494 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 64.9294 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.4419 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.3776 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 114.211 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.7247 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -125.1884 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.8759 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 7.0295 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -172.7736 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -109.7 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 70.4969 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 129.604 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -50.1991 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -178.1873 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.5206 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.1414 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.5253 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 3.0966 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.369 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.9024 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 3.632 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.8043 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.9689 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.407 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.7577 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.5748 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 4.7179 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.6319 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -172.0754 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.1345 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 174.4165 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 175.5053 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -1.974 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 3.8423 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -179.1033 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.3519 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.7025 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.3137 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.7841 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.2944 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.1761 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -177.1432 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 2.8613 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.414 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.5815 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8727 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.3788 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1229 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.6256 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.884 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0577 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1116 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9466 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0447 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9577 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.7092 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2038 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0464 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9859 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8669 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1008 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0576 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9716 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9748 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0039 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0223 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9635 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9484 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0073 -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 0.409317D+01 0.104038D+02 0.347034D+02 x 0.187264D-01 0.475979D-01 0.158769D+00 y -0.337616D+01 -0.858133D+01 -0.286242D+02 z 0.231415D+01 0.588198D+01 0.196202D+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 0.569833D+03 0.844406D+02 0.939528D+02 aniso 0.832649D+03 0.123386D+03 0.137285D+03 xx 0.214086D+03 0.317242D+02 0.352980D+02 yx -0.559020D+02 -0.828382D+01 -0.921699D+01 yy 0.464444D+03 0.688234D+02 0.765764D+02 zx 0.649161D+01 0.961957D+00 0.107032D+01 zy -0.229737D+03 -0.340435D+02 -0.378785D+02 zz 0.103097D+04 0.152774D+03 0.169984D+03 ---------------------------------------------------------------------- Dipole orientation: 16 4.07249955 17.75191004 -0.02750368 9 -0.64291080 10.10655472 -10.12457514 9 5.50787567 18.38223898 -10.70403469 8 5.05533174 14.15701775 -3.84915390 1 3.26060775 13.89283121 -3.59876963 7 9.92692093 9.06398133 -7.63350255 7 9.39307465 12.64034716 -9.94572794 7 8.99926989 13.10916041 -7.44233116 7 3.47762776 21.89923373 -2.65292856 7 -0.21624674 34.71991871 2.80048997 6 9.94057486 10.19912104 -9.94987417 6 9.32126463 10.95197679 -6.10891090 6 8.28788308 15.60578451 -6.57042405 6 5.42152712 15.81748036 -5.92521009 6 3.75128108 15.04425392 -8.26160942 6 2.22764952 12.88073187 -8.15189455 6 0.82524832 12.19873746 -10.26634721 6 0.79784065 13.66949807 -12.46455318 6 2.36243977 15.76067389 -12.56608504 6 3.82317364 16.39987365 -10.52939265 6 4.74214538 18.46327981 -5.28741673 6 4.08604621 19.45024291 -2.95444288 6 3.25490706 20.47280633 1.47155496 6 3.02603127 22.50100835 -0.22349704 6 2.33361612 25.11355988 0.46593966 6 1.95840409 25.83422108 2.99423108 6 1.30269460 28.30133796 3.60295794 6 1.01081815 30.10400747 1.67543449 6 1.38519983 29.40411667 -0.85942469 6 2.03979092 26.93304767 -1.44753066 6 0.33382428 32.65142222 2.29569403 1 10.37639588 9.20411966 -11.68071494 1 9.09553958 10.86448417 -4.08294063 1 2.17921169 11.66205089 -6.50950995 1 -0.52075573 13.17792730 -13.96562485 1 4.74825720 19.81155790 -6.82952060 1 2.96665155 20.48744245 3.49316012 1 2.18209904 24.47764399 4.51305135 1 1.01811040 28.84138560 5.55849735 1 1.16074606 30.79560390 -2.34647902 1 2.32959054 26.38268339 -3.39780409 1 8.76776713 16.93887840 -8.05838689 1 9.35618963 16.05718844 -4.86250100 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.409317D+01 0.104038D+02 0.347034D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.409317D+01 0.104038D+02 0.347034D+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 0.569833D+03 0.844406D+02 0.939528D+02 aniso 0.832649D+03 0.123386D+03 0.137285D+03 xx 0.213781D+03 0.316790D+02 0.352476D+02 yx -0.288555D+02 -0.427594D+01 -0.475763D+01 yy 0.635473D+03 0.941674D+02 0.104775D+03 zx 0.459873D+02 0.681462D+01 0.758229D+01 zy 0.347049D+03 0.514274D+02 0.572207D+02 zz 0.860246D+03 0.127475D+03 0.141835D+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,2.1776243208,5.3283421 585,7.7302491736\F,-0.3518281382,7.4420956614,1.3837856961\F,2.9121386 256,10.1788419008,4.8076948912\O,2.6838715831,5.9221209583,5.015413125 7\H,1.7344264121,5.7315027686,4.9793562361\N,5.2461120633,6.0563538412 ,1.6484136926\N,4.9625809429,8.134913283,2.5189433766\N,4.7608500244,7 .1819934687,3.473490224\N,1.8617704207,7.7143519895,8.7564347384\N,-0. 063359776,9.165120037,15.9928921498\C,5.2491774411,7.4070381401,1.4508 332899\C,4.931716369,5.9549927161,2.9300778419\C,4.389701159,7.5474744 374,4.8257938483\C,2.8747433129,7.3255321541,5.1181692471\C,1.98425615 83,8.1118515121,4.0857117959\C,1.1755014949,7.4147217494,3.1778929139\ C,0.4274035525,8.1318031569,2.251009885\C,0.4094545774,9.5312716741,2. 2353731959\C,1.2398155667,10.2032369272,3.1139634732\C,2.018538569,9.5 073670626,3.9987619865\C,2.5201540863,7.8378710419,6.4654651492\C,2.17 98731962,7.1140264117,7.5958214472\C,1.7520790189,5.4870484654,9.36833 12398\C,1.6294483898,6.8334230639,9.7470274211\C,1.2680448871,7.313256 7443,11.0952935176\C,1.0765342352,6.4248443139,12.1671696865\C,0.73417 3339,6.8964408,13.4277209646\C,0.577354123,8.2767275405,13.6385786403\ C,0.7684359713,9.1742198395,12.5738053863\C,1.1102499234,8.6924389126, 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