Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_B3LYP_opt_methanol.com Output=isavuconazole_2113413_B3LYP_opt_methanol.log Initial command: /opt/g16/l1.exe "/tmp/Gau-67604.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= 67606. 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=methanol) ---------------------------------------------------------------------- 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=3,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=3/2; 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=3,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=3/2; 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37956747. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3312. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 945 575. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1329. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2881 1386. EnCoef did 5 forward-backward iterations Restarting incremental Fock formation. Error on total polarization charges = 0.01041 SCF Done: E(RB3LYP) = -1754.75050449 A.U. after 21 cycles NFock= 21 Conv=0.50D-08 -V/T= 2.0077 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.95067 -24.70962 -24.70952 -19.19039 -14.43037 Alpha occ. eigenvalues -- -14.36802 -14.36572 -14.34859 -14.33354 -10.30021 Alpha occ. eigenvalues -- -10.28681 -10.27711 -10.27013 -10.26578 -10.26119 Alpha occ. eigenvalues -- -10.25933 -10.25256 -10.25015 -10.24595 -10.24465 Alpha occ. eigenvalues -- -10.23946 -10.23254 -10.22799 -10.22259 -10.22180 Alpha occ. eigenvalues -- -10.21803 -10.21339 -10.20497 -10.19976 -10.17732 Alpha occ. eigenvalues -- -8.01046 -5.97412 -5.97049 -5.96823 -1.22161 Alpha occ. eigenvalues -- -1.21594 -1.08450 -1.06693 -0.99531 -0.91970 Alpha occ. eigenvalues -- -0.91364 -0.88633 -0.87142 -0.85184 -0.83463 Alpha occ. eigenvalues -- -0.83136 -0.80665 -0.77428 -0.77290 -0.75017 Alpha occ. eigenvalues -- -0.74282 -0.72051 -0.67229 -0.66085 -0.63501 Alpha occ. eigenvalues -- -0.63389 -0.61911 -0.61193 -0.60333 -0.59503 Alpha occ. eigenvalues -- -0.57738 -0.56796 -0.55103 -0.54471 -0.53701 Alpha occ. eigenvalues -- -0.52725 -0.51658 -0.50459 -0.49934 -0.49266 Alpha occ. eigenvalues -- -0.47858 -0.47238 -0.46622 -0.46088 -0.45888 Alpha occ. eigenvalues -- -0.44871 -0.44623 -0.44378 -0.43657 -0.43472 Alpha occ. eigenvalues -- -0.42995 -0.42728 -0.41890 -0.41660 -0.41011 Alpha occ. eigenvalues -- -0.40896 -0.38911 -0.38721 -0.37731 -0.37455 Alpha occ. eigenvalues -- -0.37220 -0.36563 -0.36265 -0.35022 -0.34267 Alpha occ. eigenvalues -- -0.33750 -0.32288 -0.31910 -0.31349 -0.30591 Alpha occ. eigenvalues -- -0.29669 -0.28815 -0.27810 -0.27285 -0.26120 Alpha occ. eigenvalues -- -0.25626 -0.23778 -0.18737 Alpha virt. eigenvalues -- -0.15534 -0.07538 -0.02756 -0.01948 -0.00471 Alpha virt. eigenvalues -- 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F 0.000000 0.000000 0.000000 -0.000015 -0.000009 0.018698 4 O 0.000000 0.000000 0.004657 0.008869 -0.000000 0.002894 5 H 0.000000 0.000000 -0.000164 0.000749 -0.000000 -0.000031 6 N 0.000000 -0.042491 -0.031982 0.000005 0.000000 -0.000000 7 N 0.000000 -0.048840 0.003663 -0.000040 -0.000000 -0.000006 8 N 0.000000 0.005584 -0.042046 0.000128 -0.000000 0.000018 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000451 10 N 0.897823 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.398405 0.005175 -0.000006 0.000000 -0.000000 12 C 0.000000 0.005926 0.386345 0.000643 -0.000000 -0.000005 13 C 0.000000 -0.000146 0.001543 -0.000650 0.000000 -0.001096 14 C 0.000000 0.000002 -0.000196 -0.010464 0.000011 -0.026982 15 C -0.000000 0.000003 0.000099 -0.045504 0.000508 -0.009205 16 C 0.000000 0.000004 0.000043 0.352983 0.005746 -0.000236 17 C 0.000000 0.000001 0.000000 -0.020605 -0.043273 0.000009 18 C -0.000000 0.000000 0.000000 0.006688 0.358860 -0.000015 19 C -0.000000 0.000000 0.000000 -0.000058 -0.033818 0.000152 20 C 0.000000 -0.000000 -0.000004 0.004107 0.003062 0.000635 21 C -0.000000 -0.000000 0.000033 0.000567 0.000002 0.342856 22 C 0.000000 -0.000000 0.000000 -0.000005 -0.000000 -0.027853 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000036 24 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000450 25 C 0.001120 0.000000 0.000000 -0.000000 0.000000 -0.000010 26 C 0.005169 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.041514 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.218656 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041590 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004715 -0.000000 -0.000000 0.000000 -0.000000 -0.000009 31 C 4.708461 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.549757 -0.000141 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000141 0.512936 0.000068 0.000000 -0.000001 34 H -0.000000 0.000000 0.000068 0.581610 -0.000150 -0.000028 35 H 0.000000 0.000000 0.000000 -0.000150 0.595326 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000028 0.000000 0.519767 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000218 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.006447 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.006627 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000194 -0.000000 -0.000000 0.000000 -0.000000 0.000093 42 H 0.000000 -0.000021 -0.000098 -0.000001 -0.000000 0.000670 43 H -0.000000 0.000006 0.001231 -0.000009 -0.000000 0.000073 37 38 39 40 41 42 1 S -0.027291 0.000011 -0.000000 -0.000000 0.000110 -0.000022 2 F 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 0.000000 0.013096 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002982 5 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000215 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000185 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004614 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.028210 9 N 0.004342 -0.000006 0.000001 -0.000003 0.017579 0.000004 10 N 0.000000 -0.000001 0.000563 0.000540 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000019 12 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.004190 13 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.364260 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.027895 15 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.006966 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000048 17 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000011 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000009 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000087 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001744 21 C -0.000086 0.000000 0.000000 -0.000000 -0.000045 -0.000682 22 C 0.002135 -0.000002 -0.000000 0.000000 -0.000335 0.000065 23 C 0.355549 0.004955 0.000006 0.000001 0.000577 0.000000 24 C -0.005926 -0.012111 -0.000179 -0.000175 -0.013026 -0.000000 25 C -0.005984 -0.035437 0.002941 0.003163 -0.040880 -0.000000 26 C 0.002612 0.367248 -0.029499 0.000557 0.005040 0.000000 27 C 0.000096 -0.032858 0.374304 0.004424 0.000478 -0.000000 28 C 0.000000 0.003605 -0.041015 -0.041948 0.003780 0.000000 29 C 0.000003 0.000553 0.004332 0.374962 -0.036191 0.000000 30 C -0.000220 0.004996 0.000623 -0.029967 0.371829 0.000000 31 C 0.000000 -0.000218 -0.006447 -0.006627 -0.000194 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000021 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000098 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 0.000670 37 H 0.477767 0.002267 -0.000002 0.000000 -0.000010 0.000000 38 H 0.002267 0.574953 -0.004989 0.000015 -0.000143 0.000000 39 H -0.000002 -0.004989 0.561301 -0.000145 0.000015 0.000000 40 H 0.000000 0.000015 -0.000145 0.563432 -0.004930 0.000000 41 H -0.000010 -0.000143 0.000015 -0.004930 0.562356 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.529744 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.020153 43 1 S 0.001103 2 F -0.000000 3 F 0.000126 4 O -0.001459 5 H -0.000274 6 N 0.000106 7 N 0.002622 8 N -0.035753 9 N -0.000028 10 N 0.000000 11 C -0.000222 12 C -0.001005 13 C 0.378730 14 C -0.037954 15 C 0.005560 16 C 0.000007 17 C -0.000000 18 C 0.000000 19 C -0.000000 20 C 0.000021 21 C -0.002542 22 C 0.001245 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 0.001231 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 -0.020153 43 H 0.542341 Mulliken charges: 1 1 S 0.366562 2 F -0.301886 3 F -0.311098 4 O -0.567081 5 H 0.343629 6 N -0.499696 7 N -0.294597 8 N -0.270168 9 N -0.494486 10 N -0.526408 11 C 0.211169 12 C 0.292724 13 C -0.026367 14 C 0.185154 15 C 0.021185 16 C -0.200908 17 C 0.341847 18 C -0.182314 19 C -0.187715 20 C 0.290822 21 C -0.066275 22 C 0.090715 23 C -0.304064 24 C 0.291735 25 C 0.096018 26 C -0.129936 27 C -0.090676 28 C 0.099514 29 C -0.085554 30 C -0.112885 31 C 0.260647 32 H 0.131950 33 H 0.158800 34 H 0.122081 35 H 0.113836 36 H 0.173836 37 H 0.194748 38 H 0.127161 39 H 0.138191 40 H 0.136701 41 H 0.133897 42 H 0.162958 43 H 0.166234 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.366562 2 F -0.301886 3 F -0.311098 4 O -0.223451 6 N -0.499696 7 N -0.294597 8 N -0.270168 9 N -0.494486 10 N -0.526408 11 C 0.343119 12 C 0.451525 13 C 0.302824 14 C 0.185154 15 C 0.021185 16 C -0.078828 17 C 0.341847 18 C -0.068478 19 C -0.187715 20 C 0.290822 21 C 0.107561 22 C 0.090715 23 C -0.109317 24 C 0.291735 25 C 0.096018 26 C -0.002775 27 C 0.047515 28 C 0.099514 29 C 0.051147 30 C 0.021011 31 C 0.260647 Electronic spatial extent (au): = 102100.1843 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1894 Y= -9.2777 Z= 6.1880 Tot= 11.1536 Quadrupole moment (field-independent basis, Debye-Ang): XX= -183.8449 YY= -315.5838 ZZ= -185.6933 XY= -9.3535 XZ= 37.7385 YZ= -38.3024 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 44.5291 YY= -87.2098 ZZ= 42.6807 XY= -9.3535 XZ= 37.7385 YZ= -38.3024 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1160.3123 YYY= -5659.1756 ZZZ= -5241.7872 XYY= -538.5292 XXY= -1402.3744 XXZ= -1154.2534 XZZ= 62.9502 YZZ= -2355.1749 YYZ= -2066.6095 XYZ= 193.9711 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7897.2347 YYYY= -81140.5029 ZZZZ= -112264.3592 XXXY= -8378.7604 XXXZ= -5450.9173 YYYX= -10317.7871 YYYZ= -38305.3023 ZZZX= -963.1308 ZZZY= -52659.1655 XXYY= -12432.0695 XXZZ= -12462.5190 YYZZ= -36289.9789 XXYZ= -9021.1607 YYXZ= -958.4815 ZZXY= 15.2779 N-N= 2.786758113427D+03 E-N=-9.679321425282D+03 KE= 1.741325450733D+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 -0.001489173 0.001797620 0.004924341 2 9 -0.002005786 -0.003001113 -0.003199325 3 9 0.003212994 0.002912881 0.002958558 4 8 -0.002448165 0.002044782 -0.000087734 5 1 0.002660389 -0.000842662 -0.000150338 6 7 0.000432797 0.001507186 -0.002483740 7 7 -0.000047588 -0.001927098 -0.000229912 8 7 -0.000304715 -0.002272654 -0.001893447 9 7 -0.000577865 0.000132690 0.002583613 10 7 -0.000299886 0.000468289 0.001091954 11 6 0.000947027 0.001443568 -0.003304037 12 6 -0.001558390 0.000699316 0.005764426 13 6 0.000767281 0.000656579 0.004256606 14 6 -0.002038347 -0.004710886 -0.001694118 15 6 0.002770825 0.000690084 0.002778499 16 6 0.000537384 -0.001402104 -0.001649516 17 6 0.001123466 0.003701215 0.003486036 18 6 -0.000854332 -0.006718198 0.000298592 19 6 0.003119120 0.014429157 0.002534518 20 6 -0.007173709 -0.009297783 -0.007300889 21 6 0.000141016 0.000017758 0.002156223 22 6 0.000536021 -0.003240754 -0.002097503 23 6 0.002020769 -0.003768806 -0.006284847 24 6 -0.000019906 0.006015182 -0.000802481 25 6 -0.000307529 0.000303462 0.000758998 26 6 0.000321961 -0.002038382 -0.000422300 27 6 -0.000292104 -0.000816039 0.001553815 28 6 0.000348590 -0.000741758 -0.001167471 29 6 -0.000195895 0.002309159 0.000017028 30 6 0.000012770 0.000422202 -0.000144657 31 6 0.000472100 -0.000616075 -0.001787637 32 1 0.000056339 0.000044152 -0.000011120 33 1 0.000123757 0.000658424 0.000252166 34 1 -0.000371755 0.000283854 0.000935765 35 1 0.000153662 0.000012627 -0.000566962 36 1 0.000322406 0.000052985 -0.000009911 37 1 0.000256768 -0.000003873 -0.000455419 38 1 -0.000254057 0.000818443 0.000466381 39 1 0.000201753 -0.000091112 -0.000825408 40 1 0.000177916 -0.000406420 -0.000542409 41 1 -0.000268933 0.000252729 0.000854528 42 1 0.000117644 -0.000628600 0.000332058 43 1 -0.000326620 0.000849974 -0.000892924 ------------------------------------------------------------------- Cartesian Forces: Max 0.014429157 RMS 0.002608769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008781217 RMS 0.001374891 Search for a local minimum. Step number 1 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00995 0.01077 0.01079 Eigenvalues --- 0.01329 0.01370 0.01399 0.01485 0.01608 Eigenvalues --- 0.01649 0.01649 0.01731 0.01760 0.01871 Eigenvalues --- 0.01963 0.02020 0.02021 0.02086 0.02093 Eigenvalues --- 0.02096 0.02123 0.02129 0.02130 0.02143 Eigenvalues --- 0.02153 0.02163 0.02166 0.02166 0.02222 Eigenvalues --- 0.02245 0.02253 0.02272 0.02386 0.02420 Eigenvalues --- 0.02449 0.02485 0.04218 0.05486 0.05696 Eigenvalues --- 0.06848 0.07529 0.09511 0.12886 0.15955 Eigenvalues --- 0.15967 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16966 0.17689 0.22000 0.22000 0.22077 Eigenvalues --- 0.22965 0.23134 0.23326 0.23484 0.23648 Eigenvalues --- 0.23969 0.24000 0.24943 0.24955 0.24982 Eigenvalues --- 0.24982 0.24988 0.24990 0.24995 0.24999 Eigenvalues --- 0.25000 0.25000 0.25452 0.26253 0.27029 Eigenvalues --- 0.33859 0.34260 0.34332 0.34996 0.34998 Eigenvalues --- 0.35013 0.35343 0.35386 0.35400 0.35518 Eigenvalues --- 0.35527 0.35624 0.35803 0.35869 0.35937 Eigenvalues --- 0.38706 0.40532 0.41152 0.41816 0.41862 Eigenvalues --- 0.42115 0.43504 0.44067 0.44758 0.44783 Eigenvalues --- 0.45528 0.45795 0.46082 0.46310 0.47550 Eigenvalues --- 0.47640 0.49157 0.49960 0.51076 0.51231 Eigenvalues --- 0.52478 0.52948 0.52998 0.55029 0.55289 Eigenvalues --- 0.57563 0.61161 1.25595 RFO step: Lambda=-1.58971463D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03558459 RMS(Int)= 0.00058239 Iteration 2 RMS(Cart)= 0.00090672 RMS(Int)= 0.00002093 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00002092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.39466 -0.00191 0.00000 -0.00721 -0.00721 3.38745 R2 3.23247 -0.00568 0.00000 -0.01644 -0.01645 3.21603 R3 2.54876 0.00474 0.00000 0.00854 0.00854 2.55730 R4 2.58643 0.00524 0.00000 0.01019 0.01019 2.59663 R5 1.83702 -0.00247 0.00000 -0.00465 -0.00465 1.83238 R6 2.69158 -0.00120 0.00000 -0.00286 -0.00286 2.68873 R7 2.57972 0.00003 0.00000 0.00045 0.00045 2.58017 R8 2.49462 0.00442 0.00000 0.00727 0.00727 2.50189 R9 2.57790 0.00115 0.00000 0.00184 0.00184 2.57974 R10 2.50041 0.00045 0.00000 0.00082 0.00082 2.50123 R11 2.56245 -0.00319 0.00000 -0.00619 -0.00619 2.55625 R12 2.73351 0.00166 0.00000 0.00427 0.00427 2.73777 R13 2.53464 0.00129 0.00000 0.00232 0.00233 2.53697 R14 2.55185 -0.00306 0.00000 -0.00549 -0.00548 2.54637 R15 2.19851 0.00122 0.00000 0.00097 0.00097 2.19948 R16 2.04391 0.00004 0.00000 0.00011 0.00011 2.04402 R17 2.04180 -0.00044 0.00000 -0.00123 -0.00123 2.04058 R18 2.94313 -0.00002 0.00000 -0.00006 -0.00006 2.94306 R19 2.05653 -0.00054 0.00000 -0.00152 -0.00152 2.05501 R20 2.06773 -0.00122 0.00000 -0.00354 -0.00354 2.06419 R21 2.98072 0.00033 0.00000 0.00129 0.00129 2.98201 R22 2.80193 -0.00008 0.00000 -0.00025 -0.00025 2.80168 R23 2.64879 -0.00079 0.00000 -0.00201 -0.00204 2.64674 R24 2.64386 0.00091 0.00000 0.00210 0.00210 2.64595 R25 2.62879 -0.00050 0.00000 -0.00142 -0.00144 2.62735 R26 2.04673 -0.00033 0.00000 -0.00091 -0.00091 2.04582 R27 2.64931 0.00049 0.00000 0.00098 0.00099 2.65030 R28 2.59689 0.00544 0.00000 0.01107 0.01110 2.60799 R29 2.05678 0.00024 0.00000 0.00069 0.00069 2.05747 R30 2.57961 0.00201 0.00000 0.00419 0.00421 2.58382 R31 2.62325 -0.00244 0.00000 -0.00510 -0.00510 2.61815 R32 2.04842 0.00005 0.00000 0.00014 0.00014 2.04856 R33 2.64031 0.00409 0.00000 0.00882 0.00881 2.64913 R34 2.04286 -0.00029 0.00000 -0.00081 -0.00081 2.04205 R35 2.78982 -0.00016 0.00000 -0.00044 -0.00044 2.78938 R36 2.65508 0.00045 0.00000 0.00100 0.00100 2.65608 R37 2.65602 0.00083 0.00000 0.00183 0.00183 2.65786 R38 2.62435 -0.00055 0.00000 -0.00113 -0.00113 2.62321 R39 2.05121 -0.00089 0.00000 -0.00252 -0.00252 2.04869 R40 2.65513 0.00055 0.00000 0.00126 0.00126 2.65639 R41 2.05031 -0.00060 0.00000 -0.00169 -0.00169 2.04862 R42 2.65548 0.00054 0.00000 0.00121 0.00121 2.65669 R43 2.70837 -0.00072 0.00000 -0.00178 -0.00178 2.70660 R44 2.62409 -0.00101 0.00000 -0.00214 -0.00214 2.62195 R45 2.05053 -0.00050 0.00000 -0.00140 -0.00140 2.04913 R46 2.04827 -0.00053 0.00000 -0.00149 -0.00149 2.04678 A1 1.54789 -0.00021 0.00000 -0.00130 -0.00133 1.54655 A2 1.89215 0.00240 0.00000 0.01484 0.01484 1.90699 A3 1.78737 0.00100 0.00000 0.00593 0.00593 1.79330 A4 1.78223 0.00214 0.00000 0.00793 0.00793 1.79016 A5 1.90994 -0.00017 0.00000 -0.00164 -0.00165 1.90829 A6 2.10594 0.00149 0.00000 0.00645 0.00645 2.11239 A7 2.26689 -0.00133 0.00000 -0.00477 -0.00476 2.26213 A8 1.96773 -0.00159 0.00000 -0.00600 -0.00600 1.96173 A9 2.01585 -0.00246 0.00000 -0.00995 -0.00995 2.00590 A10 2.14728 0.00126 0.00000 0.00515 0.00515 2.15243 A11 2.12003 0.00120 0.00000 0.00481 0.00481 2.12484 A12 1.92937 -0.00051 0.00000 -0.00226 -0.00226 1.92711 A13 2.21163 0.00080 0.00000 0.00448 0.00448 2.21611 A14 2.14218 -0.00029 0.00000 -0.00221 -0.00221 2.13997 A15 1.97658 -0.00181 0.00000 -0.00812 -0.00811 1.96847 A16 1.87219 0.00073 0.00000 0.00421 0.00422 1.87640 A17 1.90807 0.00029 0.00000 -0.00057 -0.00057 1.90750 A18 1.91521 0.00048 0.00000 0.00286 0.00286 1.91807 A19 1.87827 0.00076 0.00000 0.00367 0.00366 1.88192 A20 1.91326 -0.00045 0.00000 -0.00208 -0.00208 1.91118 A21 1.82967 -0.00004 0.00000 0.00011 0.00015 1.82982 A22 1.94179 0.00024 0.00000 0.00772 0.00770 1.94949 A23 1.94953 0.00083 0.00000 0.00881 0.00879 1.95832 A24 1.93193 0.00017 0.00000 -0.00267 -0.00271 1.92922 A25 1.94615 -0.00130 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-0.00252 -0.00252 2.09826 A63 2.08880 0.00096 0.00000 0.00520 0.00520 2.09400 A64 2.08706 0.00150 0.00000 0.00623 0.00623 2.09329 A65 2.09619 -0.00054 0.00000 -0.00229 -0.00229 2.09391 A66 2.09993 -0.00096 0.00000 -0.00394 -0.00394 2.09599 A67 2.09535 -0.00105 0.00000 -0.00456 -0.00456 2.09079 A68 2.08790 0.00103 0.00000 0.00541 0.00541 2.09330 A69 2.09994 0.00002 0.00000 -0.00085 -0.00085 2.09910 A70 2.10783 -0.00012 0.00000 -0.00040 -0.00040 2.10743 A71 2.07426 0.00084 0.00000 0.00503 0.00503 2.07929 A72 2.10110 -0.00072 0.00000 -0.00463 -0.00463 2.09647 A73 3.14000 0.00011 0.00000 0.00598 0.00598 3.14597 A74 3.14136 0.00001 0.00000 0.00034 0.00034 3.14170 D1 -0.00398 -0.00012 0.00000 -0.00911 -0.00911 -0.01309 D2 3.09522 -0.00032 0.00000 -0.01784 -0.01789 3.07733 D3 -0.00325 0.00017 0.00000 0.01139 0.01137 0.00812 D4 3.13117 0.00010 0.00000 0.00519 0.00518 3.13635 D5 -2.92712 -0.00043 0.00000 -0.00078 -0.00078 -2.92790 D6 -0.83825 -0.00013 0.00000 0.00017 0.00014 -0.83810 D7 1.24596 0.00071 0.00000 0.01019 0.01022 1.25618 D8 0.00315 -0.00009 0.00000 -0.00317 -0.00315 -0.00001 D9 3.13732 -0.00005 0.00000 -0.00188 -0.00188 3.13544 D10 -0.00523 0.00004 0.00000 0.00171 0.00172 -0.00351 D11 3.13253 0.00015 0.00000 0.00565 0.00567 3.13819 D12 -0.00348 -0.00005 0.00000 -0.00188 -0.00189 -0.00537 D13 -3.11721 -0.00004 0.00000 -0.00300 -0.00301 -3.12022 D14 0.00019 0.00008 0.00000 0.00317 0.00316 0.00335 D15 -3.13411 0.00005 0.00000 0.00190 0.00191 -3.13220 D16 0.00579 -0.00000 0.00000 0.00005 0.00004 0.00584 D17 -3.13214 -0.00011 0.00000 -0.00373 -0.00372 -3.13586 D18 3.11616 0.00005 0.00000 0.00155 0.00154 3.11769 D19 -0.02178 -0.00006 0.00000 -0.00223 -0.00223 -0.02400 D20 1.79749 -0.00003 0.00000 -0.00136 -0.00136 1.79613 D21 -0.31827 -0.00001 0.00000 -0.00279 -0.00278 -0.32106 D22 -2.39162 -0.00004 0.00000 -0.00240 -0.00239 -2.39402 D23 -1.30986 -0.00005 0.00000 -0.00285 -0.00286 -1.31272 D24 2.85756 -0.00003 0.00000 -0.00428 -0.00428 2.85328 D25 0.78421 -0.00006 0.00000 -0.00389 -0.00389 0.78032 D26 0.01041 0.00004 0.00000 0.00417 0.00414 0.01454 D27 -3.09044 0.00019 0.00000 0.01240 0.01237 -3.07806 D28 -0.01327 0.00011 0.00000 0.00486 0.00484 -0.00843 D29 3.13833 0.00006 0.00000 0.00058 0.00055 3.13888 D30 1.12870 -0.00007 0.00000 0.00170 0.00169 1.13038 D31 -0.96676 -0.00041 0.00000 -0.00616 -0.00614 -0.97291 D32 -3.04216 0.00020 0.00000 0.00521 0.00520 -3.03695 D33 -3.06315 0.00000 0.00000 0.00370 0.00369 -3.05945 D34 1.12458 -0.00034 0.00000 -0.00416 -0.00414 1.12044 D35 -0.95081 0.00026 0.00000 0.00722 0.00721 -0.94361 D36 -0.98230 0.00017 0.00000 0.00498 0.00497 -0.97733 D37 -3.07776 -0.00017 0.00000 -0.00288 -0.00286 -3.08062 D38 1.13003 0.00043 0.00000 0.00849 0.00849 1.13852 D39 -0.06061 0.00057 0.00000 0.06414 0.06414 0.00353 D40 3.13974 0.00059 0.00000 0.06481 0.06480 -3.07864 D41 1.96639 0.00077 0.00000 0.06735 0.06736 2.03375 D42 -1.11644 0.00078 0.00000 0.06802 0.06802 -1.04842 D43 -2.19372 -0.00066 0.00000 0.04919 0.04918 -2.14454 D44 1.00663 -0.00064 0.00000 0.04986 0.04985 1.05647 D45 0.13199 -0.00027 0.00000 0.00371 0.00369 0.13568 D46 -2.99970 -0.00047 0.00000 -0.00844 -0.00846 -3.00816 D47 -1.90886 0.00009 0.00000 0.00639 0.00642 -1.90244 D48 1.24264 -0.00011 0.00000 -0.00577 -0.00574 1.23690 D49 2.26025 0.00059 0.00000 0.01802 0.01801 2.27826 D50 -0.87144 0.00039 0.00000 0.00587 0.00586 -0.86559 D51 -3.10567 -0.00011 0.00000 -0.00589 -0.00590 -3.11157 D52 -0.04007 0.00032 0.00000 0.01265 0.01263 -0.02744 D53 -0.02124 -0.00005 0.00000 -0.00618 -0.00618 -0.02742 D54 3.04436 0.00039 0.00000 0.01235 0.01235 3.05671 D55 0.05996 -0.00003 0.00000 -0.00230 -0.00232 0.05764 D56 -3.13017 0.00008 0.00000 0.00101 0.00099 -3.12918 D57 -3.02382 -0.00002 0.00000 -0.00169 -0.00171 -3.02553 D58 0.06924 0.00009 0.00000 0.00162 0.00159 0.07083 D59 -3.13339 -0.00030 0.00000 -0.01323 -0.01316 3.13663 D60 -0.05839 0.00024 0.00000 0.00766 0.00768 -0.05072 D61 0.08142 -0.00068 0.00000 -0.03085 -0.03083 0.05058 D62 -3.12677 -0.00014 0.00000 -0.00996 -0.00999 -3.13676 D63 -3.12137 0.00051 0.00000 0.01892 0.01897 -3.10240 D64 0.09330 -0.00003 0.00000 -0.00136 -0.00133 0.09197 D65 0.08756 0.00002 0.00000 -0.00196 -0.00194 0.08562 D66 -2.98096 -0.00052 0.00000 -0.02223 -0.02223 -3.00320 D67 -0.03866 -0.00009 0.00000 -0.00339 -0.00339 -0.04205 D68 3.02642 0.00047 0.00000 0.01781 0.01785 3.04426 D69 3.05255 0.00023 0.00000 0.00719 0.00716 3.05971 D70 -0.03932 0.00008 0.00000 0.00366 0.00365 -0.03567 D71 0.06472 0.00007 0.00000 0.00255 0.00254 0.06725 D72 -3.12323 -0.00008 0.00000 -0.00672 -0.00672 -3.12995 D73 -3.08660 0.00026 0.00000 0.01448 0.01448 -3.07212 D74 0.00863 0.00012 0.00000 0.00522 0.00523 0.01386 D75 0.01005 -0.00018 0.00000 -0.01190 -0.01190 -0.00185 D76 3.14095 -0.00011 0.00000 -0.00727 -0.00729 3.13365 D77 -3.12370 -0.00010 0.00000 -0.00508 -0.00508 -3.12878 D78 0.00719 -0.00003 0.00000 -0.00046 -0.00047 0.00673 D79 -3.07853 0.00000 0.00000 0.00008 0.00009 -3.07845 D80 0.06261 0.00001 0.00000 0.00023 0.00023 0.06284 D81 0.07425 -0.00006 0.00000 -0.00472 -0.00472 0.06953 D82 -3.06779 -0.00006 0.00000 -0.00457 -0.00458 -3.07236 D83 -3.13895 -0.00001 0.00000 -0.00045 -0.00044 -3.13940 D84 0.00897 -0.00003 0.00000 -0.00156 -0.00156 0.00741 D85 0.00309 -0.00001 0.00000 -0.00059 -0.00059 0.00250 D86 -3.13218 -0.00004 0.00000 -0.00171 -0.00171 -3.13388 D87 3.13910 0.00002 0.00000 0.00073 0.00073 3.13983 D88 -0.00195 0.00002 0.00000 0.00088 0.00088 -0.00106 D89 -0.00292 0.00002 0.00000 0.00087 0.00087 -0.00206 D90 3.13921 0.00002 0.00000 0.00102 0.00102 3.14023 D91 -0.00106 -0.00000 0.00000 -0.00003 -0.00003 -0.00110 D92 -3.14047 -0.00001 0.00000 -0.00035 -0.00035 -3.14082 D93 3.13431 0.00003 0.00000 0.00108 0.00108 3.13539 D94 -0.00509 0.00002 0.00000 0.00076 0.00076 -0.00433 D95 -0.00117 0.00001 0.00000 0.00039 0.00039 -0.00078 D96 3.14158 -0.00000 0.00000 -0.00013 -0.00013 3.14145 D97 3.13826 0.00001 0.00000 0.00070 0.00070 3.13895 D98 -0.00218 0.00000 0.00000 0.00018 0.00018 -0.00200 D99 0.00133 -0.00000 0.00000 -0.00011 -0.00011 0.00122 D100 -3.14080 -0.00001 0.00000 -0.00025 -0.00025 -3.14105 D101 -3.14143 0.00001 0.00000 0.00041 0.00041 -3.14102 D102 -0.00037 0.00001 0.00000 0.00027 0.00027 -0.00010 D103 0.00074 -0.00001 0.00000 -0.00053 -0.00052 0.00022 D104 -3.14140 -0.00002 0.00000 -0.00068 -0.00068 3.14111 D105 -3.14031 -0.00001 0.00000 -0.00039 -0.00039 -3.14070 D106 0.00073 -0.00001 0.00000 -0.00054 -0.00054 0.00019 Item Value Threshold Converged? Maximum Force 0.008781 0.000002 NO RMS Force 0.001375 0.000001 NO Maximum Displacement 0.183427 0.000006 NO RMS Displacement 0.035839 0.000004 NO Predicted change in Energy=-8.208586D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.179326 5.318651 7.734746 2 9 0 -0.390321 7.448670 1.413278 3 9 0 2.997179 10.169603 4.728070 4 8 0 2.672055 5.915158 5.008938 5 1 0 1.721798 5.724160 4.981463 6 7 0 5.238410 6.076775 1.647388 7 7 0 4.968373 8.143962 2.538127 8 7 0 4.755796 7.183288 3.484447 9 7 0 1.845915 7.708763 8.753911 10 7 0 -0.063748 9.169991 15.990084 11 6 0 5.255340 7.429339 1.461622 12 6 0 4.918619 5.961600 2.926956 13 6 0 4.381163 7.538370 4.838141 14 6 0 2.865333 7.320294 5.121342 15 6 0 1.987396 8.115221 4.078537 16 6 0 1.148681 7.422296 3.196448 17 6 0 0.409674 8.136940 2.260404 18 6 0 0.433847 9.538395 2.212634 19 6 0 1.299822 10.195433 3.062948 20 6 0 2.072055 9.507578 3.957388 21 6 0 2.503465 7.829829 6.465770 22 6 0 2.166219 7.105934 7.597917 23 6 0 1.766189 5.482760 9.377509 24 6 0 1.627292 6.827254 9.749326 25 6 0 1.266509 7.310181 11.096700 26 6 0 1.104768 6.424594 12.176101 27 6 0 0.762679 6.896662 13.435891 28 6 0 0.576389 8.275144 13.638571 29 6 0 0.737846 9.170043 12.566411 30 6 0 1.079374 8.687557 11.311160 31 6 0 0.223213 8.766184 14.936855 32 1 0 5.489384 7.896189 0.514394 33 1 0 4.795079 5.045823 3.485632 34 1 0 1.095924 6.341046 3.184704 35 1 0 -0.259256 10.054250 1.550127 36 1 0 2.499615 8.906013 6.596074 37 1 0 1.631088 4.605030 9.993180 38 1 0 1.249231 5.358317 12.043811 39 1 0 0.640749 6.206246 14.262753 40 1 0 0.594639 10.233448 12.722861 41 1 0 1.204660 9.372246 10.481325 42 1 0 4.638322 8.584734 4.985006 43 1 0 4.944909 6.922030 5.542046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148499 0.000000 3 F 5.765477 5.465024 0.000000 4 O 2.833484 4.965741 4.276084 0.000000 5 H 2.820343 4.490761 4.631714 0.969651 0.000000 6 N 6.854829 5.798234 5.591508 4.232294 4.858699 7 N 6.539573 5.519449 3.575567 4.042963 4.729226 8 N 5.308495 5.553620 3.682040 2.876492 3.684462 9 N 2.619637 7.678105 4.856803 4.233716 4.264436 10 N 9.381621 14.681719 11.713302 11.775573 11.672688 11 C 7.298558 5.645901 4.824731 4.642150 5.270943 12 C 5.570633 5.717293 4.964196 3.063308 3.807498 13 C 4.262107 5.874078 2.975049 2.363268 3.222440 14 C 3.362597 4.936142 2.879342 1.422813 1.968471 15 C 4.607115 3.633378 2.379504 2.484891 2.569629 16 C 5.107221 2.355615 3.648357 2.806644 2.529508 17 C 6.406468 1.353267 4.112940 4.196322 3.866178 18 C 7.165658 2.384360 3.646438 5.094775 4.886064 19 C 6.810450 3.622527 2.377881 4.898026 4.883753 20 C 5.641547 4.095717 1.374075 3.790941 3.935182 21 C 2.832204 5.834978 2.955994 2.411793 2.692213 22 C 1.792561 6.700980 4.279320 2.894241 2.992096 23 C 1.701847 8.482000 6.715588 4.482407 4.402892 24 C 2.576657 8.599223 6.185540 4.939102 4.894718 25 C 4.012750 9.825118 7.192424 6.401758 6.333946 26 C 4.701427 10.914320 8.548653 7.354192 7.254939 27 C 6.082768 12.090383 9.567198 8.696126 8.589064 28 C 6.794513 12.291273 9.425827 9.188684 9.097527 29 C 6.344768 11.341440 8.218473 8.452860 8.388904 30 C 5.034894 10.082803 7.015091 7.066883 7.018510 31 C 8.220842 13.601449 10.671633 10.615494 10.517105 32 H 8.350669 5.964830 5.397645 5.662398 6.234350 33 H 4.997156 6.079202 5.570388 2.753804 3.484639 34 H 4.787686 2.563924 4.544733 2.448142 2.000153 35 H 8.162236 2.612461 4.551593 6.139059 5.869269 36 H 3.777344 6.110397 2.309474 3.390273 3.651870 37 H 2.431120 9.262133 7.781521 5.257634 5.135950 38 H 4.408479 10.957461 8.928822 7.198885 7.087589 39 H 6.765347 12.950511 10.591088 9.478609 9.356463 40 H 7.179677 11.688961 8.348230 9.081183 9.029585 41 H 4.992525 9.406040 6.078556 6.637148 6.620004 42 H 4.926970 6.271773 2.295905 3.315632 4.085218 43 H 3.876494 6.766739 3.873363 2.542412 3.483904 6 7 8 9 10 6 N 0.000000 7 N 2.267068 0.000000 8 N 2.198197 1.365139 0.000000 9 N 8.042081 6.969585 6.042416 0.000000 10 N 15.601083 14.398962 13.548652 7.625234 0.000000 11 C 1.365366 1.323593 2.098072 8.054796 15.569161 12 C 1.323943 2.217288 1.352712 6.815240 14.344444 13 C 3.612760 2.449821 1.448766 4.667951 12.115496 14 C 4.387048 3.431356 2.504406 3.792846 11.407473 15 C 4.542558 3.355579 2.980852 4.695141 12.132794 16 C 4.575576 3.942617 3.626478 5.608350 12.969254 17 C 5.285523 4.567156 4.614814 6.664214 13.776626 18 C 5.948625 4.755241 5.083629 6.937564 13.791354 19 C 5.871936 4.235828 4.603742 6.234485 13.039236 20 C 5.208868 3.501772 3.581685 5.127719 12.225440 21 C 5.811190 4.647669 3.792005 2.383824 9.954856 22 C 6.775420 5.876312 4.861330 1.342505 8.925332 23 C 8.494936 8.007067 6.823323 2.313076 7.789126 24 C 8.901955 8.055926 7.011634 1.347481 6.877142 25 C 10.324088 9.362060 8.374822 2.446066 5.401266 26 C 11.316438 10.524932 9.457826 3.729581 4.842428 27 C 12.636186 11.747548 10.726527 4.873792 3.517799 28 C 13.052039 11.938450 11.034756 5.078621 2.596178 29 C 12.208540 10.932369 10.127843 4.230640 3.516260 30 C 10.839845 9.611759 8.777035 2.843439 4.840640 31 C 14.456661 13.290303 12.418032 6.479205 1.163915 32 H 2.157992 2.104362 3.141272 9.011084 16.491113 33 H 2.153728 3.244420 2.137826 6.598756 14.034895 34 H 4.426439 4.320234 3.767477 5.783529 13.165316 35 H 6.786317 5.652739 6.093831 7.863050 14.468327 36 H 6.324166 4.810657 4.211931 2.552840 9.741044 37 H 9.210377 8.901647 7.666474 3.348895 7.724907 38 H 11.158644 10.580636 9.428109 4.087061 5.641440 39 H 13.427683 12.647131 11.578433 5.835865 3.501967 40 H 12.708605 11.279375 10.581446 4.867473 3.498451 41 H 10.255229 8.875168 8.146068 2.482407 5.656517 42 H 4.217778 2.508073 2.056582 4.771741 11.981808 43 H 3.996118 3.243022 2.082722 4.531974 11.802605 11 12 13 14 15 11 C 0.000000 12 C 2.101153 0.000000 13 C 3.489549 2.535289 0.000000 14 C 4.372365 3.298085 1.557402 0.000000 15 C 4.242421 3.815270 2.576795 1.578013 0.000000 16 C 4.458062 4.051998 3.627336 2.581184 1.400596 17 C 4.961777 5.050443 4.772393 3.857736 2.407339 18 C 5.315913 5.780735 5.145356 4.392343 2.814344 19 C 5.085435 5.571313 4.439139 3.867070 2.414842 20 C 4.547662 4.662475 3.159982 2.601593 1.400179 21 C 5.724920 4.674019 2.501974 1.482586 2.458996 22 C 6.877600 5.541036 3.565016 2.582273 3.665607 23 C 8.867052 7.195605 5.627565 4.764410 5.920970 24 C 9.067044 7.624102 5.675318 4.816023 5.826353 25 C 10.428792 9.049934 6.994477 6.185568 7.100872 26 C 11.534159 10.015313 8.113009 7.326083 8.319122 27 C 12.800425 11.339484 9.350215 8.586754 9.515508 28 C 13.072339 11.787542 9.615961 8.870975 9.664925 29 C 12.114213 10.985994 8.698407 7.960957 8.643960 30 C 10.771964 9.615899 7.356794 6.585811 7.311834 31 C 14.446154 13.196598 10.990000 10.267215 11.019944 32 H 1.081650 3.144656 4.477832 5.333035 5.001500 33 H 3.160634 1.079828 2.865902 3.401865 4.201883 34 H 4.631861 3.850117 3.867846 2.800053 2.177466 35 H 6.108090 6.742094 6.218857 5.476418 3.898735 36 H 6.011421 5.289950 2.915647 2.196153 2.688068 37 H 9.690171 7.910731 6.537723 5.712340 6.887046 38 H 11.503077 9.846086 8.153730 7.374396 8.461147 39 H 13.662334 12.118594 10.226855 9.473926 10.448727 40 H 12.506025 11.528454 9.152596 8.451367 9.008385 41 H 10.076604 9.082648 6.730439 5.974761 6.571795 42 H 3.758974 3.345889 1.087464 2.181946 2.840693 43 H 4.123541 2.786003 1.092321 2.158760 3.508909 16 17 18 19 20 16 C 0.000000 17 C 1.390332 0.000000 18 C 2.440646 1.402477 0.000000 19 C 2.780459 2.381981 1.380089 0.000000 20 C 2.404173 2.742610 2.393500 1.367301 0.000000 21 C 3.562301 4.707800 5.029084 4.315558 3.048432 22 C 4.528620 5.712921 6.157861 5.555321 4.362363 23 C 6.507583 7.716086 8.340188 7.893064 6.757989 24 C 6.597224 7.699469 8.097921 7.493965 6.397538 25 C 7.901926 8.916155 9.197004 8.536215 7.513137 26 C 9.035015 10.086442 10.460237 9.864422 8.831063 27 C 10.260189 11.249640 11.534660 10.898090 9.918335 28 C 10.492512 11.380227 11.496441 10.772867 9.873257 29 C 9.540420 10.362855 10.364786 9.575126 8.718332 30 C 8.213053 9.092186 9.160993 8.387806 7.465642 31 C 11.853256 12.693428 12.749371 12.007977 11.158699 32 H 5.124420 5.376798 5.580261 5.416095 5.111645 33 H 4.362048 5.503450 6.389372 6.238106 5.248301 34 H 1.082600 2.133191 3.406803 3.861696 3.402469 35 H 3.408789 2.151288 1.088768 2.176990 3.395404 36 H 3.947644 4.874152 4.886905 3.947795 2.739954 37 H 7.373281 8.588484 9.290230 8.910132 7.788466 38 H 9.085480 10.204932 10.714007 10.200792 9.125987 39 H 11.144500 12.158838 12.504054 11.907292 10.915492 40 H 9.947969 10.672045 10.534411 9.685692 8.918697 41 H 7.541543 8.351139 8.306203 7.464517 6.582738 42 H 4.089963 5.050291 5.125732 4.175433 2.914338 43 H 4.490372 5.728309 6.187085 5.490696 4.177258 21 22 23 24 25 21 C 0.000000 22 C 1.385465 0.000000 23 C 3.811893 2.441652 0.000000 24 C 3.543244 2.235323 1.401858 0.000000 25 C 4.821370 3.618381 2.558274 1.476076 0.000000 26 C 6.044742 4.748755 3.025995 2.514836 1.405535 27 C 7.244565 6.007967 4.413232 3.787233 2.428303 28 C 7.440497 6.354850 5.231604 4.281005 2.805089 29 C 6.490871 5.566573 4.982233 3.770377 2.428708 30 C 5.122649 4.179825 3.805449 2.490033 1.406477 31 C 8.822448 7.771211 6.638371 5.713260 4.237357 32 H 6.658753 7.864110 9.911691 10.066894 11.408825 33 H 4.677970 5.297721 6.639225 7.241701 8.689447 34 H 3.868209 4.605110 6.287825 6.604016 7.972955 35 H 6.061702 7.152011 9.288103 9.011073 10.049624 36 H 1.084051 2.086894 4.471348 3.876233 4.931822 37 H 4.858291 3.504022 1.080608 2.235567 2.944235 38 H 6.228645 4.864258 2.718805 2.750521 2.169583 39 H 8.179161 6.896125 5.065141 4.661538 3.410885 40 H 6.969375 6.206147 5.927305 4.637934 3.411935 41 H 4.493398 3.791413 4.081890 2.681683 2.152818 42 H 2.705579 3.889145 6.096349 5.903710 7.095521 43 H 2.763695 3.461437 5.185223 5.358804 6.673491 26 27 28 29 30 26 C 0.000000 27 C 1.388144 0.000000 28 C 2.417135 1.405702 0.000000 29 C 2.797225 2.434107 1.405859 0.000000 30 C 2.422761 2.796799 2.416593 1.387476 0.000000 31 C 3.725849 2.457444 1.432269 2.459055 3.726239 32 H 12.545352 13.795140 14.018743 13.017332 11.689508 33 H 9.541680 10.894655 11.458972 10.767120 9.397211 34 H 8.991790 10.271641 10.643965 9.805503 8.458468 35 H 11.311334 12.340425 12.247204 11.096601 9.946735 36 H 6.264163 7.337407 7.327589 6.230447 4.929183 37 H 2.890150 4.225869 5.279299 5.315895 4.325331 38 H 1.084120 2.130992 3.391734 3.881222 3.413132 39 H 2.148745 1.084086 2.161964 3.416299 3.880876 40 H 3.881566 3.416255 2.161900 1.084350 2.148871 41 H 3.401602 3.879862 3.400964 2.146249 1.083108 42 H 8.298437 9.449215 9.564483 8.545994 7.259264 43 H 7.681459 8.933336 9.298850 8.490857 7.165342 31 32 33 34 35 31 C 0.000000 32 H 15.378453 0.000000 33 H 12.879191 4.175512 0.000000 34 H 12.031458 5.371360 3.930891 0.000000 35 H 13.457205 6.227105 7.374064 4.277410 0.000000 36 H 8.646976 6.851663 5.463064 4.492978 5.864418 37 H 6.613413 10.750142 7.249367 7.046666 10.225094 38 H 4.586499 12.543809 9.268933 8.914766 11.595030 39 H 2.679932 14.675917 11.608246 11.088216 13.312701 40 H 2.681901 13.359190 11.396558 10.313997 11.206749 41 H 4.602423 10.948850 8.974897 7.901942 9.076039 42 H 10.888775 4.602692 3.846633 4.563311 6.159882 43 H 10.675100 5.150021 2.787730 4.550746 7.268394 36 37 38 39 40 36 H 0.000000 37 H 5.549155 0.000000 38 H 6.620230 2.217734 0.000000 39 H 8.337991 4.666253 2.452129 0.000000 40 H 6.551987 6.340700 4.965532 4.311816 0.000000 41 H 4.121827 4.811079 4.307549 4.963945 2.477554 42 H 2.696818 7.068473 8.468910 10.378554 8.885045 43 H 3.320636 6.013526 7.640431 9.751352 9.025211 41 42 43 41 H 0.000000 42 H 6.528379 0.000000 43 H 6.662545 1.780132 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): 0.3092907 0.0577241 0.0546261 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 2787.3420980180 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67606.chk" B after Tr= -0.039598 0.015416 -0.008870 Rot= 0.999999 -0.000187 -0.000071 0.001382 Ang= -0.16 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1495. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2314 1547. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1495. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2002 738. Error on total polarization charges = 0.01038 SCF Done: E(RB3LYP) = -1754.75136831 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 -0.000153700 0.001701027 0.002423521 2 9 -0.001418158 -0.001009042 -0.001165306 3 9 0.001622115 0.001712305 0.002919449 4 8 -0.000100083 0.002117888 0.000804773 5 1 0.000496666 -0.000050712 0.000234014 6 7 0.000562242 -0.001022338 -0.001220396 7 7 0.000134340 0.001533919 0.001038455 8 7 0.000518313 0.000033300 -0.002853471 9 7 -0.000585560 -0.001106903 0.002535005 10 7 -0.000018626 -0.000138715 0.000100583 11 6 -0.000792259 -0.001558144 0.002095426 12 6 -0.000110996 0.000859357 0.000456540 13 6 0.000787656 0.000324786 0.001432751 14 6 -0.001064809 -0.002114250 -0.002472620 15 6 0.002428739 0.000353262 0.002414653 16 6 -0.000419548 -0.000276969 -0.000448358 17 6 0.001249641 0.002846777 0.000832205 18 6 -0.000590875 -0.005471709 -0.000143942 19 6 0.001671030 0.007750153 0.000878539 20 6 -0.004743804 -0.006233614 -0.003312247 21 6 -0.000183407 0.000091520 0.000563625 22 6 0.000361128 -0.001221427 -0.002801361 23 6 0.000174917 -0.002481051 -0.003197739 24 6 0.000260728 0.003972761 0.000183080 25 6 -0.000076366 -0.000103712 0.000265915 26 6 0.000142033 -0.000249564 -0.000557719 27 6 -0.000168668 0.000465176 0.000558787 28 6 0.000128468 -0.000719219 -0.000284658 29 6 -0.000149570 0.000339353 0.000403579 30 6 0.000209125 -0.000612349 -0.000493380 31 6 -0.000027642 0.000433785 0.000041588 32 1 -0.000098959 -0.000041994 0.000199541 33 1 0.000046502 -0.000019676 -0.000206880 34 1 -0.000404379 0.000137865 -0.000182696 35 1 -0.000110754 -0.000033922 -0.000242924 36 1 0.000295859 0.000465545 -0.000377872 37 1 0.000020570 -0.000015657 0.000090772 38 1 -0.000042199 0.000106208 0.000066507 39 1 0.000005718 0.000048915 -0.000044550 40 1 0.000018317 -0.000110955 -0.000013981 41 1 -0.000013476 0.000089145 -0.000004651 42 1 0.000058329 -0.000597465 -0.000183610 43 1 0.000081403 -0.000193659 -0.000330947 ------------------------------------------------------------------- Cartesian Forces: Max 0.007750153 RMS 0.001559293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004491071 RMS 0.000783069 Search for a local minimum. Step number 2 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.64D-04 DEPred=-8.21D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 5.0454D-01 5.4255D-01 Trust test= 1.05D+00 RLast= 1.81D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00366 0.00999 0.01077 0.01079 Eigenvalues --- 0.01314 0.01371 0.01439 0.01496 0.01605 Eigenvalues --- 0.01649 0.01656 0.01732 0.01759 0.01862 Eigenvalues --- 0.01952 0.01998 0.02021 0.02021 0.02085 Eigenvalues --- 0.02093 0.02119 0.02129 0.02129 0.02137 Eigenvalues --- 0.02146 0.02162 0.02166 0.02177 0.02201 Eigenvalues --- 0.02244 0.02251 0.02367 0.02397 0.02421 Eigenvalues --- 0.02458 0.02503 0.04236 0.05469 0.05599 Eigenvalues --- 0.06735 0.07496 0.09422 0.12319 0.12898 Eigenvalues --- 0.15983 0.15984 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16076 Eigenvalues --- 0.16498 0.17193 0.18317 0.22002 0.22008 Eigenvalues --- 0.22123 0.22969 0.23477 0.23531 0.23661 Eigenvalues --- 0.23831 0.24074 0.24554 0.24960 0.24975 Eigenvalues --- 0.24980 0.24987 0.24989 0.24999 0.24999 Eigenvalues --- 0.25000 0.25423 0.26200 0.26835 0.28301 Eigenvalues --- 0.33031 0.34262 0.34356 0.34995 0.34997 Eigenvalues --- 0.35016 0.35344 0.35384 0.35400 0.35519 Eigenvalues --- 0.35558 0.35623 0.35810 0.35876 0.35935 Eigenvalues --- 0.38615 0.40547 0.41132 0.41564 0.41888 Eigenvalues --- 0.42215 0.42852 0.43775 0.44778 0.44832 Eigenvalues --- 0.45736 0.45965 0.46076 0.46321 0.47197 Eigenvalues --- 0.47687 0.48194 0.50164 0.50547 0.51091 Eigenvalues --- 0.52439 0.52942 0.52984 0.54574 0.55257 Eigenvalues --- 0.58297 0.61764 1.25601 RFO step: Lambda=-2.27033451D-03 EMin= 2.29999885D-03 Quartic linear search produced a step of 0.08831. Iteration 1 RMS(Cart)= 0.10338988 RMS(Int)= 0.00596311 Iteration 2 RMS(Cart)= 0.01061680 RMS(Int)= 0.00010131 Iteration 3 RMS(Cart)= 0.00009893 RMS(Int)= 0.00008833 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38745 -0.00126 -0.00064 -0.01576 -0.01641 3.37104 R2 3.21603 -0.00222 -0.00145 -0.03108 -0.03254 3.18349 R3 2.55730 0.00208 0.00075 0.01661 0.01736 2.57466 R4 2.59663 0.00355 0.00090 0.02264 0.02354 2.62017 R5 1.83238 -0.00048 -0.00041 -0.00772 -0.00813 1.82424 R6 2.68873 -0.00218 -0.00025 -0.01012 -0.01037 2.67836 R7 2.58017 -0.00016 0.00004 0.00033 0.00037 2.58054 R8 2.50189 -0.00043 0.00064 0.00964 0.01028 2.51217 R9 2.57974 -0.00134 0.00016 -0.00038 -0.00022 2.57952 R10 2.50123 0.00025 0.00007 0.00164 0.00172 2.50294 R11 2.55625 -0.00016 -0.00055 -0.00923 -0.00978 2.54648 R12 2.73777 0.00058 0.00038 0.00782 0.00820 2.74597 R13 2.53697 0.00182 0.00021 0.00715 0.00736 2.54433 R14 2.54637 -0.00148 -0.00048 -0.01093 -0.01141 2.53496 R15 2.19948 0.00005 0.00009 0.00144 0.00153 2.20101 R16 2.04402 -0.00021 0.00001 -0.00053 -0.00052 2.04350 R17 2.04058 -0.00010 -0.00011 -0.00206 -0.00217 2.03841 R18 2.94306 0.00099 -0.00001 0.00413 0.00413 2.94719 R19 2.05501 -0.00059 -0.00013 -0.00411 -0.00424 2.05076 R20 2.06419 -0.00006 -0.00031 -0.00527 -0.00558 2.05860 R21 2.98201 -0.00074 0.00011 -0.00152 -0.00140 2.98061 R22 2.80168 -0.00021 -0.00002 -0.00107 -0.00110 2.80059 R23 2.64674 0.00053 -0.00018 -0.00176 -0.00205 2.64470 R24 2.64595 -0.00079 0.00019 0.00107 0.00135 2.64731 R25 2.62735 -0.00019 -0.00013 -0.00276 -0.00309 2.62426 R26 2.04582 -0.00012 -0.00008 -0.00168 -0.00176 2.04406 R27 2.65030 -0.00162 0.00009 -0.00279 -0.00279 2.64751 R28 2.60799 0.00317 0.00098 0.02340 0.02448 2.63247 R29 2.05747 0.00020 0.00006 0.00165 0.00171 2.05919 R30 2.58382 0.00170 0.00037 0.01003 0.01059 2.59442 R31 2.61815 -0.00082 -0.00045 -0.00930 -0.00975 2.60840 R32 2.04856 0.00042 0.00001 0.00155 0.00156 2.05012 R33 2.64913 0.00223 0.00078 0.01817 0.01895 2.66808 R34 2.04205 0.00006 -0.00007 -0.00096 -0.00103 2.04103 R35 2.78938 -0.00012 -0.00004 -0.00102 -0.00105 2.78832 R36 2.65608 -0.00003 0.00009 0.00134 0.00143 2.65751 R37 2.65786 -0.00039 0.00016 0.00160 0.00176 2.65962 R38 2.62321 0.00049 -0.00010 -0.00043 -0.00053 2.62269 R39 2.04869 -0.00012 -0.00022 -0.00399 -0.00421 2.04448 R40 2.65639 -0.00037 0.00011 0.00084 0.00095 2.65735 R41 2.04862 -0.00007 -0.00015 -0.00262 -0.00277 2.04585 R42 2.65669 -0.00002 0.00011 0.00166 0.00177 2.65846 R43 2.70660 0.00024 -0.00016 -0.00185 -0.00201 2.70459 R44 2.62195 0.00036 -0.00019 -0.00219 -0.00238 2.61957 R45 2.04913 -0.00011 -0.00012 -0.00237 -0.00250 2.04663 R46 2.04678 0.00006 -0.00013 -0.00195 -0.00208 2.04470 A1 1.54655 0.00072 -0.00012 0.00109 0.00094 1.54750 A2 1.90699 0.00024 0.00131 0.02276 0.02407 1.93105 A3 1.79330 -0.00157 0.00052 0.00107 0.00160 1.79489 A4 1.79016 -0.00169 0.00070 0.00299 0.00370 1.79386 A5 1.90829 0.00104 -0.00015 0.00213 0.00198 1.91028 A6 2.11239 -0.00019 0.00057 0.00851 0.00907 2.12147 A7 2.26213 -0.00084 -0.00042 -0.01048 -0.01091 2.25122 A8 1.96173 0.00024 -0.00053 -0.00694 -0.00744 1.95429 A9 2.00590 0.00186 -0.00088 -0.00464 -0.00552 2.00038 A10 2.15243 -0.00087 0.00045 0.00298 0.00343 2.15586 A11 2.12484 -0.00099 0.00042 0.00164 0.00206 2.12690 A12 1.92711 0.00037 -0.00020 -0.00154 -0.00174 1.92537 A13 2.21611 -0.00038 0.00040 0.00412 0.00451 2.22062 A14 2.13997 0.00001 -0.00020 -0.00258 -0.00278 2.13718 A15 1.96847 0.00002 -0.00072 -0.01177 -0.01248 1.95599 A16 1.87640 -0.00004 0.00037 0.00680 0.00722 1.88362 A17 1.90750 -0.00031 -0.00005 -0.00621 -0.00627 1.90122 A18 1.91807 0.00022 0.00025 0.00811 0.00837 1.92645 A19 1.88192 0.00008 0.00032 0.00484 0.00509 1.88701 A20 1.91118 0.00003 -0.00018 -0.00181 -0.00202 1.90916 A21 1.82982 -0.00087 0.00001 -0.00291 -0.00294 1.82688 A22 1.94949 0.00051 0.00068 0.01765 0.01831 1.96780 A23 1.95832 0.00046 0.00078 0.01169 0.01244 1.97076 A24 1.92922 0.00146 -0.00024 0.00841 0.00792 1.93714 A25 1.93300 -0.00005 -0.00116 -0.02158 -0.02275 1.91025 A26 1.86537 -0.00141 -0.00008 -0.01296 -0.01313 1.85223 A27 2.09454 0.00102 -0.00022 0.00177 0.00141 2.09595 A28 2.12290 -0.00019 0.00058 0.00914 0.00957 2.13247 A29 2.06427 -0.00081 -0.00036 -0.00934 -0.00983 2.05444 A30 2.08060 -0.00034 -0.00054 -0.01149 -0.01237 2.06823 A31 2.12955 0.00059 0.00005 0.00497 0.00508 2.13463 A32 2.07164 -0.00026 0.00058 0.00750 0.00816 2.07979 A33 2.06490 -0.00027 -0.00040 -0.00771 -0.00806 2.05684 A34 2.09104 -0.00039 0.00017 0.00102 0.00124 2.09228 A35 2.12634 0.00066 0.00032 0.00748 0.00748 2.13382 A36 2.05507 0.00185 0.00138 0.03193 0.03331 2.08838 A37 2.07511 -0.00108 -0.00071 -0.01792 -0.01872 2.05639 A38 2.15171 -0.00078 -0.00056 -0.01325 -0.01389 2.13782 A39 2.11523 -0.00449 -0.00297 -0.06755 -0.07002 2.04521 A40 2.06154 -0.00177 -0.00092 -0.02288 -0.02425 2.03730 A41 2.09992 -0.00135 -0.00125 -0.02614 -0.02782 2.07209 A42 2.12083 0.00316 0.00218 0.05074 0.05296 2.17379 A43 2.24063 -0.00036 0.00009 -0.00051 -0.00044 2.24018 A44 2.03874 -0.00033 -0.00010 -0.00433 -0.00445 2.03429 A45 2.00381 0.00069 0.00002 0.00482 0.00481 2.00862 A46 1.96463 -0.00048 0.00049 0.00601 0.00648 1.97110 A47 2.19143 -0.00021 0.00003 -0.00074 -0.00074 2.19068 A48 2.12597 0.00069 -0.00055 -0.00583 -0.00641 2.11957 A49 1.95256 0.00011 0.00032 0.00536 0.00566 1.95822 A50 2.09669 0.00001 -0.00039 -0.00592 -0.00632 2.09038 A51 2.23384 -0.00011 0.00007 0.00067 0.00074 2.23457 A52 1.99919 -0.00059 -0.00017 -0.00540 -0.00556 1.99363 A53 2.09432 0.00073 0.00042 0.01017 0.01059 2.10491 A54 2.18965 -0.00014 -0.00026 -0.00478 -0.00504 2.18462 A55 2.12115 0.00016 -0.00048 -0.00702 -0.00749 2.11366 A56 2.08530 -0.00022 0.00013 0.00105 0.00118 2.08649 A57 2.07673 0.00006 0.00035 0.00596 0.00631 2.08304 A58 2.10720 -0.00005 -0.00023 -0.00388 -0.00411 2.10309 A59 2.10674 0.00009 0.00033 0.00585 0.00618 2.11292 A60 2.06923 -0.00003 -0.00010 -0.00196 -0.00206 2.06717 A61 2.09093 -0.00004 -0.00024 -0.00397 -0.00421 2.08673 A62 2.09826 0.00003 -0.00022 -0.00342 -0.00365 2.09461 A63 2.09400 0.00001 0.00046 0.00740 0.00785 2.10185 A64 2.09329 0.00007 0.00055 0.00920 0.00975 2.10304 A65 2.09391 0.00009 -0.00020 -0.00286 -0.00306 2.09084 A66 2.09599 -0.00015 -0.00035 -0.00634 -0.00669 2.08930 A67 2.09079 -0.00003 -0.00040 -0.00669 -0.00709 2.08370 A68 2.09330 0.00001 0.00048 0.00776 0.00824 2.10154 A69 2.09910 0.00002 -0.00007 -0.00108 -0.00115 2.09794 A70 2.10743 -0.00000 -0.00004 -0.00062 -0.00065 2.10678 A71 2.07929 0.00007 0.00044 0.00766 0.00810 2.08739 A72 2.09647 -0.00007 -0.00041 -0.00704 -0.00745 2.08902 A73 3.14597 -0.00036 0.00053 -0.01518 -0.01465 3.13132 A74 3.14170 -0.00002 0.00003 -0.00075 -0.00072 3.14099 D1 -0.01309 0.00026 -0.00080 0.00692 0.00614 -0.00695 D2 3.07733 0.00023 -0.00158 -0.00562 -0.00723 3.07010 D3 0.00812 -0.00028 0.00100 -0.00587 -0.00487 0.00325 D4 3.13635 -0.00003 0.00046 0.00278 0.00321 3.13956 D5 -2.92790 -0.00075 -0.00007 -0.01891 -0.01898 -2.94688 D6 -0.83810 0.00074 0.00001 -0.00120 -0.00130 -0.83941 D7 1.25618 -0.00039 0.00090 0.00266 0.00368 1.25985 D8 -0.00001 0.00015 -0.00028 0.00275 0.00248 0.00247 D9 3.13544 0.00003 -0.00017 -0.00154 -0.00170 3.13374 D10 -0.00351 -0.00006 0.00015 0.00010 0.00024 -0.00327 D11 3.13819 -0.00004 0.00050 0.00577 0.00627 -3.13872 D12 -0.00537 0.00013 -0.00017 0.00408 0.00393 -0.00144 D13 -3.12022 0.00008 -0.00027 -0.00158 -0.00189 -3.12211 D14 0.00335 -0.00017 0.00028 -0.00430 -0.00402 -0.00067 D15 -3.13220 -0.00006 0.00017 -0.00009 0.00008 -3.13213 D16 0.00584 -0.00004 0.00000 -0.00273 -0.00272 0.00312 D17 -3.13586 -0.00005 -0.00033 -0.00811 -0.00842 3.13891 D18 3.11769 0.00004 0.00014 0.00398 0.00408 3.12178 D19 -0.02400 0.00002 -0.00020 -0.00140 -0.00161 -0.02561 D20 1.79613 0.00018 -0.00012 0.00578 0.00563 1.80175 D21 -0.32106 -0.00008 -0.00025 -0.00167 -0.00191 -0.32297 D22 -2.39402 0.00008 -0.00021 0.00004 -0.00014 -2.39416 D23 -1.31272 0.00009 -0.00025 -0.00146 -0.00175 -1.31447 D24 2.85328 -0.00017 -0.00038 -0.00891 -0.00929 2.84399 D25 0.78032 -0.00002 -0.00034 -0.00721 -0.00752 0.77281 D26 0.01454 -0.00015 0.00037 -0.00611 -0.00575 0.00879 D27 -3.07806 -0.00010 0.00109 0.00574 0.00684 -3.07123 D28 -0.00843 -0.00008 0.00043 0.00164 0.00206 -0.00637 D29 3.13888 0.00002 0.00005 0.00356 0.00360 -3.14070 D30 1.13038 0.00012 0.00015 -0.00383 -0.00373 1.12666 D31 -0.97291 -0.00075 -0.00054 -0.02758 -0.02813 -1.00104 D32 -3.03695 0.00011 0.00046 -0.00324 -0.00272 -3.03967 D33 -3.05945 0.00023 0.00033 0.00266 0.00293 -3.05653 D34 1.12044 -0.00063 -0.00037 -0.02108 -0.02147 1.09896 D35 -0.94361 0.00022 0.00064 0.00326 0.00393 -0.93967 D36 -0.97733 0.00044 0.00044 0.00799 0.00840 -0.96892 D37 -3.08062 -0.00042 -0.00025 -0.01575 -0.01600 -3.09661 D38 1.13852 0.00044 0.00075 0.00859 0.00941 1.14794 D39 0.00353 -0.00070 0.00566 -0.15757 -0.15195 -0.14842 D40 -3.07864 -0.00112 0.00572 -0.18873 -0.18315 3.02139 D41 2.03375 -0.00055 0.00595 -0.14505 -0.13896 1.89479 D42 -1.04842 -0.00097 0.00601 -0.17620 -0.17017 -1.21859 D43 -2.14454 -0.00064 0.00434 -0.17435 -0.16994 -2.31448 D44 1.05647 -0.00106 0.00440 -0.20550 -0.20115 0.85533 D45 0.13568 -0.00042 0.00033 -0.01316 -0.01288 0.12281 D46 -3.00816 -0.00038 -0.00075 -0.02535 -0.02612 -3.03428 D47 -1.90244 0.00042 0.00057 -0.00289 -0.00217 -1.90461 D48 1.23690 0.00046 -0.00051 -0.01508 -0.01541 1.22149 D49 2.27826 -0.00046 0.00159 0.00732 0.00877 2.28703 D50 -0.86559 -0.00042 0.00052 -0.00487 -0.00447 -0.87006 D51 -3.11157 0.00001 -0.00052 -0.01354 -0.01412 -3.12569 D52 -0.02744 -0.00005 0.00112 0.00700 0.00806 -0.01938 D53 -0.02742 0.00043 -0.00055 0.01718 0.01635 -0.01107 D54 3.05671 0.00037 0.00109 0.03773 0.03853 3.09524 D55 0.05764 -0.00072 -0.00020 -0.03188 -0.03220 0.02544 D56 -3.12918 0.00015 0.00009 0.01116 0.01109 -3.11810 D57 -3.02553 -0.00119 -0.00015 -0.06286 -0.06305 -3.08858 D58 0.07083 -0.00033 0.00014 -0.01982 -0.01976 0.05107 D59 3.13663 0.00003 -0.00116 -0.01825 -0.01949 3.11715 D60 -0.05072 -0.00008 0.00068 0.00168 0.00216 -0.04856 D61 0.05058 0.00006 -0.00272 -0.03806 -0.04089 0.00970 D62 -3.13676 -0.00006 -0.00088 -0.01812 -0.01924 3.12718 D63 -3.10240 -0.00029 0.00167 0.00631 0.00785 -3.09455 D64 0.09197 -0.00013 -0.00012 -0.00887 -0.00903 0.08294 D65 0.08562 -0.00017 -0.00017 -0.01370 -0.01399 0.07163 D66 -3.00320 -0.00002 -0.00196 -0.02888 -0.03087 -3.03406 D67 -0.04205 0.00024 -0.00030 0.01036 0.01007 -0.03198 D68 3.04426 0.00008 0.00158 0.02619 0.02771 3.07197 D69 3.05971 0.00086 0.00063 0.05049 0.05097 3.11068 D70 -0.03567 -0.00001 0.00032 0.00638 0.00674 -0.02893 D71 0.06725 0.00005 0.00022 0.00583 0.00602 0.07327 D72 -3.12995 -0.00001 -0.00059 -0.00746 -0.00805 -3.13800 D73 -3.07212 0.00002 0.00128 0.01782 0.01910 -3.05302 D74 0.01386 -0.00005 0.00046 0.00453 0.00503 0.01889 D75 -0.00185 0.00028 -0.00105 0.00389 0.00284 0.00098 D76 3.13365 0.00018 -0.00064 0.00191 0.00127 3.13492 D77 -3.12878 0.00000 -0.00045 -0.00554 -0.00600 -3.13479 D78 0.00673 -0.00010 -0.00004 -0.00752 -0.00757 -0.00084 D79 -3.07845 -0.00008 0.00001 -0.00569 -0.00569 -3.08414 D80 0.06284 -0.00007 0.00002 -0.00515 -0.00513 0.05771 D81 0.06953 0.00003 -0.00042 -0.00356 -0.00397 0.06556 D82 -3.07236 0.00004 -0.00040 -0.00301 -0.00341 -3.07578 D83 -3.13940 0.00000 -0.00004 -0.00050 -0.00054 -3.13994 D84 0.00741 -0.00000 -0.00014 -0.00212 -0.00226 0.00515 D85 0.00250 -0.00001 -0.00005 -0.00105 -0.00110 0.00140 D86 -3.13388 -0.00001 -0.00015 -0.00266 -0.00282 -3.13670 D87 3.13983 -0.00001 0.00006 0.00059 0.00065 3.14048 D88 -0.00106 -0.00000 0.00008 0.00110 0.00118 0.00011 D89 -0.00206 -0.00000 0.00008 0.00112 0.00120 -0.00086 D90 3.14023 0.00001 0.00009 0.00163 0.00172 -3.14123 D91 -0.00110 0.00001 -0.00000 0.00024 0.00024 -0.00086 D92 -3.14082 0.00000 -0.00003 -0.00036 -0.00039 -3.14121 D93 3.13539 0.00001 0.00010 0.00184 0.00193 3.13733 D94 -0.00433 0.00001 0.00007 0.00125 0.00131 -0.00302 D95 -0.00078 0.00000 0.00003 0.00052 0.00055 -0.00023 D96 3.14145 0.00000 -0.00001 -0.00016 -0.00018 3.14128 D97 3.13895 0.00000 0.00006 0.00110 0.00116 3.14011 D98 -0.00200 0.00000 0.00002 0.00042 0.00044 -0.00156 D99 0.00122 -0.00001 -0.00001 -0.00044 -0.00045 0.00077 D100 -3.14105 -0.00000 -0.00002 -0.00037 -0.00039 -3.14144 D101 -3.14102 -0.00001 0.00004 0.00024 0.00028 -3.14074 D102 -0.00010 -0.00000 0.00002 0.00032 0.00034 0.00024 D103 0.00022 0.00001 -0.00005 -0.00039 -0.00043 -0.00022 D104 3.14111 -0.00000 -0.00006 -0.00089 -0.00095 3.14015 D105 -3.14070 0.00000 -0.00003 -0.00047 -0.00050 -3.14120 D106 0.00019 -0.00001 -0.00005 -0.00097 -0.00102 -0.00083 Item Value Threshold Converged? Maximum Force 0.004491 0.000002 NO RMS Force 0.000783 0.000001 NO Maximum Displacement 0.697874 0.000006 NO RMS Displacement 0.108369 0.000004 NO Predicted change in Energy=-1.389207D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.157827 5.330099 7.734268 2 9 0 -0.132063 7.511700 1.169337 3 9 0 2.627880 10.153350 5.071032 4 8 0 2.658267 5.893229 4.996190 5 1 0 1.719228 5.671078 4.968768 6 7 0 5.242001 6.016598 1.683089 7 7 0 4.967326 8.095907 2.535551 8 7 0 4.742723 7.152523 3.496210 9 7 0 1.839923 7.730571 8.736106 10 7 0 -0.005441 9.152581 15.998817 11 6 0 5.261677 7.365392 1.470653 12 6 0 4.909248 5.924552 2.966858 13 6 0 4.358351 7.520723 4.848319 14 6 0 2.837066 7.294847 5.107126 15 6 0 1.961952 8.104891 4.074756 16 6 0 1.263730 7.431291 3.066101 17 6 0 0.518777 8.178594 2.163289 18 6 0 0.398903 9.570792 2.264376 19 6 0 1.110851 10.254324 3.247473 20 6 0 1.876840 9.502894 4.103911 21 6 0 2.481584 7.817639 6.447524 22 6 0 2.144857 7.107438 7.582191 23 6 0 1.759907 5.505845 9.361765 24 6 0 1.627467 6.860995 9.735190 25 6 0 1.278391 7.340004 11.086430 26 6 0 1.120645 6.442162 12.157250 27 6 0 0.790228 6.906326 13.422773 28 6 0 0.613804 8.285705 13.631596 29 6 0 0.770031 9.194337 12.569025 30 6 0 1.099532 8.718049 11.309589 31 6 0 0.272639 8.769853 14.934499 32 1 0 5.505607 7.816506 0.518623 33 1 0 4.784578 5.022940 3.545737 34 1 0 1.311246 6.357086 2.948497 35 1 0 -0.284429 10.073421 1.580410 36 1 0 2.497412 8.895748 6.567489 37 1 0 1.633040 4.629678 9.980454 38 1 0 1.256009 5.377854 12.017902 39 1 0 0.671072 6.208179 14.241586 40 1 0 0.633965 10.256437 12.731453 41 1 0 1.219584 9.412411 10.488497 42 1 0 4.615920 8.564506 4.996220 43 1 0 4.916842 6.906943 5.554068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.287063 0.000000 3 F 5.529695 5.460661 0.000000 4 O 2.839828 5.005017 4.260887 0.000000 5 H 2.820749 4.609864 4.574589 0.965348 0.000000 6 N 6.826431 5.601770 5.951849 4.203277 4.829595 7 N 6.524541 5.311460 4.016808 4.029676 4.727629 8 N 5.288105 5.413583 3.994695 2.860196 3.674864 9 N 2.620498 7.822571 4.463574 4.246467 4.295220 10 N 9.359160 14.920523 11.285052 11.780344 11.694329 11 C 7.280740 5.404131 5.260450 4.623248 5.258941 12 C 5.536415 5.582557 5.245467 3.030856 3.774668 13 C 4.239085 5.805067 3.158300 2.358154 3.225006 14 C 3.350145 4.936491 2.866374 1.417325 1.976191 15 C 4.596723 3.630184 2.373227 2.495064 2.604154 16 C 5.196749 2.356357 3.645581 2.834716 2.631724 17 C 6.468092 1.362454 4.099140 4.222043 3.949612 18 C 7.141219 2.391838 3.631120 5.108033 4.925927 19 C 6.743551 3.658616 2.374224 4.946884 4.933470 20 C 5.538110 4.075815 1.386534 3.799536 3.931365 21 C 2.819288 5.897797 2.715084 2.416803 2.715811 22 C 1.783880 6.817073 3.977036 2.902636 3.012353 23 C 1.684629 8.644009 6.384597 4.473853 4.396292 24 C 2.574609 8.768877 5.796102 4.945426 4.913563 25 C 4.006259 10.018363 6.776507 6.410010 6.356527 26 C 4.677094 11.110690 8.139973 7.344820 7.254457 27 C 6.059200 12.302999 9.147223 8.690410 8.594130 28 C 6.774813 12.508529 8.990431 9.190974 9.116075 29 C 6.342964 11.558457 7.784035 8.474112 8.430791 30 C 5.037968 10.285758 6.581453 7.090012 7.062158 31 C 8.199340 13.828464 10.234706 10.617729 10.536167 32 H 8.333989 5.683279 5.870825 5.644019 6.224413 33 H 4.953581 6.001213 5.770527 2.717060 3.441144 34 H 4.967394 2.565480 4.544260 2.494529 2.172223 35 H 8.144549 2.598963 4.546689 6.148254 5.905611 36 H 3.767034 6.161961 1.959073 3.392636 3.682387 37 H 2.410673 9.437024 7.456747 5.243142 5.119467 38 H 4.377793 11.143222 8.540865 7.178884 7.070420 39 H 6.732507 13.161606 10.173127 9.461790 9.347313 40 H 7.180726 11.908103 7.916336 9.108769 9.080892 41 H 5.013118 9.606581 5.646345 6.679812 6.686900 42 H 4.899032 6.188439 2.546041 3.311816 4.094325 43 H 3.853813 6.714391 4.001478 2.537716 3.477739 6 7 8 9 10 6 N 0.000000 7 N 2.263992 0.000000 8 N 2.197045 1.365022 0.000000 9 N 8.016038 6.954207 6.018047 0.000000 10 N 15.566313 14.391126 13.522592 7.627218 0.000000 11 C 1.365563 1.324501 2.101787 8.039189 15.556482 12 C 1.329383 2.214538 1.347537 6.779873 14.297073 13 C 3.614126 2.459793 1.453105 4.636960 12.084670 14 C 4.375118 3.434050 2.499367 3.788620 11.408766 15 C 4.565058 3.376612 2.995731 4.677947 12.130603 16 C 4.443052 3.799976 3.516546 5.707059 13.108348 17 C 5.216671 4.464864 4.546561 6.719231 13.879672 18 C 6.035377 4.808254 5.121933 6.880860 13.746755 19 C 6.121439 4.476383 4.782628 6.084896 12.847440 20 C 5.416543 3.740383 3.755905 4.959810 12.048008 21 C 5.793399 4.643261 3.776954 2.378427 9.959647 22 C 6.751417 5.866173 4.842126 1.346402 8.924460 23 C 8.446769 7.974532 6.783324 2.312415 7.775963 24 C 8.866464 8.032090 6.979591 1.341444 6.866643 25 C 10.290015 9.343295 8.345549 2.447833 5.391216 26 C 11.263868 10.493280 9.414759 3.725800 4.834468 27 C 12.586900 11.721555 10.687351 4.872996 3.509239 28 C 13.012911 11.921048 11.002642 5.077141 2.595896 29 C 12.190165 10.931351 10.112728 4.240112 3.516614 30 C 10.822540 9.608883 8.761998 2.854139 4.837214 31 C 14.417865 13.275097 12.386762 6.477389 1.164724 32 H 2.159893 2.106136 3.144660 8.998424 16.486151 33 H 2.160103 3.239907 2.130570 6.553029 13.967012 34 H 4.143431 4.069514 3.564792 5.971798 13.411164 35 H 6.856368 5.692433 6.121617 7.823414 14.450476 36 H 6.299177 4.795492 4.184855 2.548103 9.761157 37 H 9.153928 8.863339 7.621043 3.347647 7.704672 38 H 11.095245 10.539291 9.376879 4.080002 5.629166 39 H 13.365849 12.611604 11.529667 5.830455 3.495002 40 H 12.699471 11.287264 10.573831 4.878231 3.507564 41 H 10.258976 8.889776 8.149337 2.506847 5.650825 42 H 4.226186 2.529420 2.063930 4.731632 11.948219 43 H 3.985338 3.244631 2.079762 4.502350 11.762846 11 12 13 14 15 11 C 0.000000 12 C 2.106860 0.000000 13 C 3.499823 2.528072 0.000000 14 C 4.371231 3.279084 1.559586 0.000000 15 C 4.268067 3.829866 2.585030 1.577271 0.000000 16 C 4.305041 3.945873 3.572251 2.580657 1.399513 17 C 4.861702 5.000267 4.731227 3.849890 2.396225 18 C 5.398180 5.842239 5.153326 4.382441 2.805256 19 C 5.360259 5.766584 4.536688 3.898286 2.455368 20 C 4.791668 4.826273 3.262060 2.608437 1.400894 21 C 5.718626 4.646758 2.483519 1.482006 2.445927 22 C 6.865276 5.508392 3.541810 2.576863 3.651092 23 C 8.831193 7.140624 5.584160 4.739489 5.894771 24 C 9.042372 7.580062 5.636886 4.803159 5.805142 25 C 10.408188 9.006335 6.959370 6.179286 7.086316 26 C 11.497994 9.954132 8.066381 7.305985 8.294527 27 C 12.769408 11.280796 9.307537 8.572658 9.497100 28 C 13.051369 11.737228 9.578767 8.865172 9.653154 29 C 12.111722 10.955648 8.676769 7.972492 8.646397 30 C 10.768371 9.587426 7.334951 6.596596 7.311808 31 C 14.426995 13.146038 10.953739 10.263001 11.010448 32 H 1.081372 3.151030 4.488870 5.333629 5.028592 33 H 3.165546 1.078679 2.849090 3.375249 4.212541 34 H 4.336659 3.623954 3.774682 2.804854 2.178693 35 H 6.172906 6.790408 6.225022 5.468266 3.891414 36 H 5.996740 5.254475 2.882591 2.193378 2.669436 37 H 9.647168 7.848615 6.490321 5.683496 6.860216 38 H 11.456009 9.775808 8.100576 7.343938 8.427849 39 H 13.620188 12.048322 10.176063 9.450435 10.422491 40 H 12.513173 11.506111 9.137778 8.470834 9.018376 41 H 10.092093 9.074902 6.726214 6.004955 6.587624 42 H 3.779485 3.342710 1.085218 2.188299 2.846732 43 H 4.123514 2.767455 1.089367 2.162335 3.514942 16 17 18 19 20 16 C 0.000000 17 C 1.388700 0.000000 18 C 2.442980 1.401000 0.000000 19 C 2.832982 2.415504 1.393042 0.000000 20 C 2.396767 2.713691 2.360677 1.372907 0.000000 21 C 3.614755 4.726264 4.990975 4.249314 2.949291 22 C 4.612628 5.758126 6.115196 5.455442 4.231841 23 C 6.602191 7.778307 8.291505 7.768777 6.605687 24 C 6.703305 7.765240 8.041482 7.339758 6.225201 25 C 8.020862 8.994592 9.142131 8.364842 7.334290 26 C 9.145919 10.161530 10.400875 9.691068 8.648478 27 C 10.380773 11.334387 11.478778 10.716745 9.734684 28 C 10.619892 11.469201 11.441649 10.580762 9.687806 29 C 9.677688 10.458212 10.318200 9.387815 8.542739 30 C 8.344927 9.180582 9.112296 8.207191 7.289855 31 C 11.984694 12.787259 12.696042 11.810709 10.973261 32 H 4.963018 5.263507 5.674821 5.718694 5.372722 33 H 4.292619 5.483282 6.446626 6.399423 5.369961 34 H 1.081667 2.135990 3.410029 3.913823 3.398674 35 H 3.403664 2.138985 1.089674 2.181429 3.371149 36 H 3.990780 4.881217 4.834894 3.845879 2.612078 37 H 7.469518 8.657047 9.245299 8.788763 7.638156 38 H 9.184302 10.271370 10.651132 10.036008 8.946096 39 H 11.257829 12.238913 12.443263 11.723277 10.727603 40 H 10.089454 10.771109 10.492143 9.495963 8.749117 41 H 7.682367 8.445267 8.266485 7.290616 6.418965 42 H 4.030721 4.996099 5.124335 4.266042 3.029743 43 H 4.450859 5.697145 6.191117 5.568744 4.252473 21 22 23 24 25 21 C 0.000000 22 C 1.380305 0.000000 23 C 3.789197 2.424906 0.000000 24 C 3.528943 2.227966 1.411885 0.000000 25 C 4.816146 3.617255 2.563292 1.475518 0.000000 26 C 6.028687 4.735268 3.016634 2.509714 1.406292 27 C 7.235004 5.998988 4.403795 3.781704 2.425877 28 C 7.437646 6.350412 5.222320 4.270748 2.795335 29 C 6.503652 5.577975 4.987118 3.769656 2.427977 30 C 5.134247 4.192883 3.814233 2.491204 1.407409 31 C 8.821276 7.766933 6.627298 5.701939 4.226540 32 H 6.655567 7.854388 9.877783 10.044804 11.391881 33 H 4.640527 5.254163 6.573281 7.187151 8.632739 34 H 3.968135 4.767500 6.485053 6.812718 8.197143 35 H 6.035576 7.121788 9.251570 8.970812 10.013910 36 H 1.084879 2.086138 4.454587 3.864112 4.932259 37 H 4.833706 3.486103 1.080064 2.244762 2.948698 38 H 6.203523 4.843246 2.706539 2.747446 2.172135 39 H 8.161845 6.879552 5.048909 4.652791 3.406592 40 H 6.989221 6.222048 5.932172 4.636126 3.409834 41 H 4.523872 3.823042 4.101553 2.691388 2.157743 42 H 2.686909 3.862181 6.047330 5.855821 7.051890 43 H 2.749201 3.440550 5.140805 5.320139 6.635728 26 27 28 29 30 26 C 0.000000 27 C 1.387865 0.000000 28 C 2.414380 1.406207 0.000000 29 C 2.804810 2.442189 1.406797 0.000000 30 C 2.428711 2.800635 2.411342 1.386218 0.000000 31 C 3.721608 2.454780 1.431206 2.454191 3.718388 32 H 12.512967 13.768816 14.003569 13.020610 11.690647 33 H 9.465557 10.819326 11.391468 10.720862 9.354721 34 H 9.211118 10.501599 10.878171 10.044773 8.690617 35 H 11.270751 12.305565 12.216130 11.074039 9.920147 36 H 6.257875 7.339427 7.336330 6.252315 4.947036 37 H 2.878557 4.212246 5.266518 5.318045 4.331975 38 H 1.081893 2.127637 3.387038 3.886574 3.418054 39 H 2.145069 1.082618 2.165983 3.424090 3.883250 40 H 3.887834 3.424264 2.166668 1.083029 2.145946 41 H 3.408358 3.882625 3.393450 2.139684 1.082008 42 H 8.246310 9.401716 9.521784 8.516744 7.228221 43 H 7.630802 8.885125 9.255462 8.463914 7.139887 31 32 33 34 35 31 C 0.000000 32 H 15.365881 0.000000 33 H 12.810186 4.181783 0.000000 34 H 12.270469 5.062298 3.768378 0.000000 35 H 13.429122 6.304409 7.420560 4.269542 0.000000 36 H 8.658656 6.841256 5.418557 4.576996 5.830652 37 H 6.598053 10.708823 7.175823 7.248166 10.191750 38 H 4.580307 12.499581 9.184462 9.122283 11.548270 39 H 2.683477 14.638277 11.520717 11.312199 13.272470 40 H 2.682145 13.373084 11.357573 10.553193 11.190295 41 H 4.590917 10.968833 8.954249 8.136032 9.058312 42 H 10.847841 4.626005 3.830801 4.470653 6.161007 43 H 10.631629 5.150695 2.756875 4.482373 7.271160 36 37 38 39 40 36 H 0.000000 37 H 5.531259 0.000000 38 H 6.604821 2.202978 0.000000 39 H 8.333685 4.644813 2.444659 0.000000 40 H 6.581669 6.342441 4.969573 4.320911 0.000000 41 H 4.156212 4.827379 4.314864 4.965243 2.467018 42 H 2.658323 7.015912 8.411168 10.324286 8.862980 43 H 3.291809 5.963403 7.584257 9.694730 9.004276 41 42 43 41 H 0.000000 42 H 6.512998 0.000000 43 H 6.655500 1.774616 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): 0.3144013 0.0581410 0.0545876 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 2789.8975816587 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.10D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67606.chk" B after Tr= 0.019783 0.008150 -0.004788 Rot= 0.999999 -0.000520 0.000179 -0.001050 Ang= -0.14 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37914075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3435. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3199 500. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3435. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 1958 1831. Error on total polarization charges = 0.01034 SCF Done: E(RB3LYP) = -1754.74929122 A.U. after 15 cycles NFock= 15 Conv=0.53D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000482671 -0.000484854 -0.002538273 2 9 -0.000103530 0.002025132 0.002530770 3 9 0.004773644 0.005062324 -0.003485057 4 8 0.003822697 0.000878937 0.000147957 5 1 -0.004613815 0.001054873 -0.001027878 6 7 -0.000389506 -0.002325728 0.001790885 7 7 -0.000791426 0.004076090 0.001442969 8 7 0.001295039 0.003680511 -0.000574465 9 7 -0.000573167 -0.002346319 0.001939369 10 7 0.000461125 -0.000206970 -0.001865342 11 6 -0.001319312 -0.003533090 0.006070021 12 6 0.002164273 -0.000520125 -0.006320514 13 6 -0.001041482 -0.000768947 -0.004856607 14 6 -0.001811942 0.004302751 -0.000508006 15 6 0.000298174 0.000621862 0.001636102 16 6 -0.000037360 -0.000615698 0.000326875 17 6 0.000088603 0.001508657 -0.002824419 18 6 0.000469204 -0.001358563 -0.001740601 19 6 -0.001630934 -0.003937931 -0.001255978 20 6 -0.000955499 -0.001891845 0.001175967 21 6 -0.000248546 -0.002704764 0.005232745 22 6 0.001972992 0.001905867 -0.003671176 23 6 -0.001125059 -0.000018807 0.003581351 24 6 -0.000270636 -0.000052626 0.000819420 25 6 0.000223134 -0.000780621 -0.000630643 26 6 -0.000238020 0.002697653 -0.000319736 27 6 0.000105319 0.001972345 -0.001276193 28 6 -0.000264567 0.000746666 0.000857541 29 6 0.000172277 -0.003018130 0.000472287 30 6 0.000335128 -0.001469966 -0.000627657 31 6 -0.000822721 0.000092894 0.003493914 32 1 -0.000141629 -0.000026457 0.000116282 33 1 -0.000097890 -0.001045748 -0.000573016 34 1 0.000726044 -0.000824073 0.000163264 35 1 -0.000198777 0.000092654 -0.000121440 36 1 -0.001113825 -0.003199895 0.000565932 37 1 -0.000308832 0.000019356 0.001019429 38 1 0.000308379 -0.001109977 -0.000572645 39 1 -0.000269321 0.000155808 0.001178846 40 1 -0.000231676 0.000460147 0.000783359 41 1 0.000342456 -0.000198565 -0.001302727 42 1 -0.000209374 0.002134477 -0.000464758 43 1 0.000767686 -0.001049303 0.001211843 ------------------------------------------------------------------- Cartesian Forces: Max 0.006320514 RMS 0.001973049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012450317 RMS 0.002343165 Search for a local minimum. Step number 3 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 2.08D-03 DEPred=-1.39D-03 R=-1.50D+00 Trust test=-1.50D+00 RLast= 4.61D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00818 0.01013 0.01077 0.01079 Eigenvalues --- 0.01358 0.01391 0.01458 0.01497 0.01601 Eigenvalues --- 0.01649 0.01668 0.01734 0.01758 0.01869 Eigenvalues --- 0.01960 0.02020 0.02021 0.02051 0.02085 Eigenvalues --- 0.02092 0.02128 0.02129 0.02134 0.02141 Eigenvalues --- 0.02160 0.02162 0.02165 0.02170 0.02237 Eigenvalues --- 0.02246 0.02261 0.02387 0.02399 0.02451 Eigenvalues --- 0.02489 0.03306 0.04334 0.05465 0.06600 Eigenvalues --- 0.06901 0.07313 0.09297 0.11311 0.12807 Eigenvalues --- 0.15993 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16013 0.16080 Eigenvalues --- 0.16319 0.17001 0.19460 0.22001 0.22040 Eigenvalues --- 0.22137 0.22973 0.23483 0.23535 0.23663 Eigenvalues --- 0.23817 0.24072 0.24615 0.24967 0.24992 Eigenvalues --- 0.24993 0.24998 0.24999 0.24999 0.25000 Eigenvalues --- 0.25421 0.26196 0.26707 0.27604 0.31068 Eigenvalues --- 0.33221 0.34351 0.34679 0.34993 0.34997 Eigenvalues --- 0.35122 0.35353 0.35386 0.35406 0.35541 Eigenvalues --- 0.35621 0.35807 0.35871 0.35932 0.36273 Eigenvalues --- 0.38630 0.40560 0.41100 0.41208 0.41929 Eigenvalues --- 0.42503 0.42947 0.43807 0.44777 0.44896 Eigenvalues --- 0.45729 0.45903 0.46074 0.46267 0.47090 Eigenvalues --- 0.47700 0.48051 0.50124 0.50504 0.51064 Eigenvalues --- 0.52462 0.52967 0.53253 0.54506 0.55346 Eigenvalues --- 0.58404 0.61956 1.25640 RFO step: Lambda=-6.61431707D-04 EMin= 2.29968665D-03 Quartic linear search produced a step of -0.71250. Iteration 1 RMS(Cart)= 0.08616541 RMS(Int)= 0.00371862 Iteration 2 RMS(Cart)= 0.00601200 RMS(Int)= 0.00005297 Iteration 3 RMS(Cart)= 0.00002608 RMS(Int)= 0.00005110 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37104 0.00157 0.01169 -0.00669 0.00501 3.37605 R2 3.18349 0.00438 0.02318 -0.01063 0.01255 3.19603 R3 2.57466 -0.00279 -0.01237 0.00636 -0.00601 2.56865 R4 2.62017 0.00253 -0.01678 0.01350 -0.00327 2.61690 R5 1.82424 0.00427 0.00579 -0.00065 0.00515 1.82939 R6 2.67836 -0.00174 0.00739 -0.00829 -0.00090 2.67745 R7 2.58054 -0.00042 -0.00027 -0.00049 -0.00075 2.57979 R8 2.51217 -0.00568 -0.00732 -0.00043 -0.00776 2.50441 R9 2.57952 -0.00281 0.00016 -0.00362 -0.00347 2.57605 R10 2.50294 -0.00015 -0.00122 0.00068 -0.00054 2.50241 R11 2.54648 0.00409 0.00697 -0.00062 0.00634 2.55282 R12 2.74597 -0.00171 -0.00584 0.00219 -0.00365 2.74232 R13 2.54433 0.00199 -0.00525 0.00570 0.00046 2.54479 R14 2.53496 0.00085 0.00813 -0.00483 0.00329 2.53825 R15 2.20101 -0.00188 -0.00109 0.00001 -0.00108 2.19993 R16 2.04350 -0.00015 0.00037 -0.00075 -0.00038 2.04312 R17 2.03841 0.00058 0.00155 -0.00035 0.00119 2.03960 R18 2.94719 0.00069 -0.00294 0.00486 0.00192 2.94911 R19 2.05076 0.00194 0.00302 -0.00094 0.00208 2.05284 R20 2.05860 0.00177 0.00398 -0.00020 0.00378 2.06239 R21 2.98061 0.00080 0.00100 -0.00188 -0.00088 2.97973 R22 2.80059 0.00406 0.00078 0.00258 0.00336 2.80394 R23 2.64470 0.00177 0.00146 0.00145 0.00298 2.64767 R24 2.64731 0.00210 -0.00096 0.00054 -0.00045 2.64685 R25 2.62426 0.00079 0.00220 -0.00102 0.00127 2.62554 R26 2.04406 0.00083 0.00126 -0.00008 0.00118 2.04523 R27 2.64751 -0.00441 0.00199 -0.00676 -0.00475 2.64276 R28 2.63247 -0.00149 -0.01744 0.01105 -0.00646 2.62601 R29 2.05919 0.00024 -0.00122 0.00114 -0.00008 2.05911 R30 2.59442 0.00121 -0.00755 0.00653 -0.00111 2.59331 R31 2.60840 0.00187 0.00695 -0.00294 0.00401 2.61240 R32 2.05012 -0.00313 -0.00112 -0.00114 -0.00225 2.04787 R33 2.66808 -0.00099 -0.01350 0.00846 -0.00505 2.66303 R34 2.04103 0.00060 0.00073 0.00034 0.00108 2.04210 R35 2.78832 -0.00007 0.00075 -0.00061 0.00014 2.78846 R36 2.65751 -0.00079 -0.00102 -0.00017 -0.00119 2.65632 R37 2.65962 -0.00179 -0.00126 -0.00138 -0.00264 2.65698 R38 2.62269 0.00156 0.00038 0.00164 0.00202 2.62470 R39 2.04448 0.00120 0.00300 -0.00045 0.00255 2.04703 R40 2.65735 -0.00145 -0.00068 -0.00135 -0.00204 2.65531 R41 2.04585 0.00082 0.00198 -0.00025 0.00173 2.04758 R42 2.65846 -0.00080 -0.00126 -0.00008 -0.00134 2.65712 R43 2.70459 0.00153 0.00143 0.00102 0.00245 2.70704 R44 2.61957 0.00203 0.00169 0.00120 0.00290 2.62247 R45 2.04663 0.00060 0.00178 -0.00046 0.00132 2.04795 R46 2.04470 0.00090 0.00148 0.00029 0.00177 2.04647 A1 1.54750 0.00169 -0.00067 0.00438 0.00368 1.55118 A2 1.93105 -0.00368 -0.01715 0.00137 -0.01578 1.91527 A3 1.79489 -0.00247 -0.00114 -0.00833 -0.00947 1.78543 A4 1.79386 -0.00426 -0.00264 -0.00973 -0.01236 1.78150 A5 1.91028 0.00134 -0.00141 0.00557 0.00415 1.91443 A6 2.12147 -0.00265 -0.00647 -0.00118 -0.00763 2.11383 A7 2.25122 0.00131 0.00777 -0.00428 0.00350 2.25472 A8 1.95429 0.00307 0.00530 0.00262 0.00789 1.96218 A9 2.00038 0.00474 0.00394 0.01092 0.01486 2.01524 A10 2.15586 -0.00233 -0.00244 -0.00491 -0.00736 2.14851 A11 2.12690 -0.00241 -0.00147 -0.00605 -0.00752 2.11938 A12 1.92537 0.00065 0.00124 0.00157 0.00280 1.92817 A13 2.22062 -0.00136 -0.00321 -0.00260 -0.00581 2.21481 A14 2.13718 0.00071 0.00198 0.00103 0.00302 2.14021 A15 1.95599 0.00324 0.00889 0.00061 0.00951 1.96550 A16 1.88362 -0.00131 -0.00514 -0.00059 -0.00575 1.87787 A17 1.90122 -0.00064 0.00447 -0.00477 -0.00031 1.90092 A18 1.92645 -0.00139 -0.00596 0.00190 -0.00406 1.92239 A19 1.88701 -0.00067 -0.00363 0.00163 -0.00196 1.88505 A20 1.90916 0.00076 0.00144 0.00115 0.00260 1.91176 A21 1.82688 0.00445 0.00210 -0.00180 0.00040 1.82727 A22 1.96780 -0.00406 -0.01304 -0.00290 -0.01588 1.95193 A23 1.97076 -0.00539 -0.00886 -0.00999 -0.01876 1.95199 A24 1.93714 -0.00415 -0.00564 0.00781 0.00209 1.93923 A25 1.91025 -0.00011 0.01621 -0.00259 0.01348 1.92373 A26 1.85223 0.00883 0.00936 0.00939 0.01862 1.87085 A27 2.09595 -0.01051 -0.00101 -0.00847 -0.00946 2.08650 A28 2.13247 0.01245 -0.00682 0.01607 0.00927 2.14174 A29 2.05444 -0.00198 0.00700 -0.00743 -0.00027 2.05417 A30 2.06823 0.00238 0.00882 -0.00249 0.00658 2.07480 A31 2.13463 -0.00181 -0.00362 0.00205 -0.00162 2.13301 A32 2.07979 -0.00056 -0.00581 0.00081 -0.00506 2.07473 A33 2.05684 0.00121 0.00575 -0.00125 0.00439 2.06122 A34 2.09228 -0.00115 -0.00088 -0.00177 -0.00276 2.08953 A35 2.13382 -0.00008 -0.00533 0.00287 -0.00232 2.13149 A36 2.08838 -0.00154 -0.02374 0.01357 -0.01016 2.07822 A37 2.05639 0.00077 0.01334 -0.00820 0.00516 2.06155 A38 2.13782 0.00078 0.00990 -0.00530 0.00462 2.14245 A39 2.04521 0.00464 0.04989 -0.02767 0.02203 2.06725 A40 2.03730 0.00694 0.01728 -0.00515 0.01205 2.04935 A41 2.07209 -0.00350 0.01983 -0.01669 0.00306 2.07516 A42 2.17379 -0.00345 -0.03774 0.02181 -0.01612 2.15767 A43 2.24018 -0.00295 0.00032 -0.00529 -0.00497 2.23522 A44 2.03429 0.00268 0.00317 0.00090 0.00408 2.03836 A45 2.00862 0.00028 -0.00343 0.00440 0.00097 2.00960 A46 1.97110 -0.00335 -0.00461 -0.00335 -0.00798 1.96312 A47 2.19068 0.00110 0.00053 0.00027 0.00081 2.19150 A48 2.11957 0.00228 0.00456 0.00310 0.00767 2.12724 A49 1.95822 -0.00125 -0.00403 0.00011 -0.00396 1.95426 A50 2.09038 0.00152 0.00450 0.00090 0.00540 2.09578 A51 2.23457 -0.00027 -0.00052 -0.00092 -0.00144 2.23313 A52 1.99363 -0.00016 0.00396 -0.00365 0.00027 1.99391 A53 2.10491 -0.00058 -0.00754 0.00461 -0.00292 2.10199 A54 2.18462 0.00073 0.00359 -0.00101 0.00259 2.18721 A55 2.11366 0.00220 0.00534 0.00100 0.00634 2.12000 A56 2.08649 -0.00098 -0.00084 -0.00149 -0.00234 2.08415 A57 2.08304 -0.00122 -0.00450 0.00049 -0.00400 2.07904 A58 2.10309 0.00083 0.00293 -0.00032 0.00261 2.10569 A59 2.11292 -0.00087 -0.00440 0.00079 -0.00361 2.10931 A60 2.06717 0.00004 0.00147 -0.00047 0.00100 2.06817 A61 2.08673 0.00088 0.00300 -0.00024 0.00276 2.08948 A62 2.09461 0.00048 0.00260 0.00021 0.00281 2.09742 A63 2.10185 -0.00137 -0.00560 0.00003 -0.00557 2.09628 A64 2.10304 -0.00207 -0.00695 0.00044 -0.00650 2.09654 A65 2.09084 0.00061 0.00218 0.00019 0.00237 2.09321 A66 2.08930 0.00146 0.00476 -0.00063 0.00413 2.09344 A67 2.08370 0.00151 0.00505 -0.00021 0.00484 2.08854 A68 2.10154 -0.00149 -0.00587 0.00008 -0.00579 2.09576 A69 2.09794 -0.00001 0.00082 0.00013 0.00095 2.09889 A70 2.10678 0.00008 0.00047 -0.00017 0.00030 2.10708 A71 2.08739 -0.00108 -0.00577 0.00074 -0.00503 2.08236 A72 2.08902 0.00101 0.00531 -0.00058 0.00473 2.09375 A73 3.13132 0.00096 0.01044 -0.00676 0.00368 3.13500 A74 3.14099 0.00003 0.00051 -0.00073 -0.00022 3.14076 D1 -0.00695 0.00001 -0.00438 0.01760 0.01321 0.00626 D2 3.07010 0.00049 0.00515 0.01798 0.02310 3.09320 D3 0.00325 -0.00005 0.00347 -0.01914 -0.01572 -0.01246 D4 3.13956 -0.00002 -0.00228 -0.00242 -0.00470 3.13486 D5 -2.94688 0.00201 0.01352 -0.00320 0.01034 -2.93654 D6 -0.83941 -0.00243 0.00093 0.00355 0.00444 -0.83497 D7 1.25985 0.00222 -0.00262 0.00640 0.00380 1.26365 D8 0.00247 -0.00003 -0.00177 0.00560 0.00385 0.00632 D9 3.13374 0.00011 0.00121 0.00131 0.00252 3.13626 D10 -0.00327 0.00001 -0.00017 -0.00144 -0.00159 -0.00486 D11 -3.13872 -0.00015 -0.00447 -0.00072 -0.00517 3.13929 D12 -0.00144 -0.00004 -0.00280 0.00586 0.00303 0.00159 D13 -3.12211 -0.00005 0.00135 0.00048 0.00185 -3.12026 D14 -0.00067 0.00005 0.00287 -0.00718 -0.00432 -0.00500 D15 -3.13213 -0.00009 -0.00006 -0.00297 -0.00302 -3.13515 D16 0.00312 0.00003 0.00194 -0.00281 -0.00088 0.00223 D17 3.13891 0.00017 0.00600 -0.00351 0.00248 3.14139 D18 3.12178 -0.00002 -0.00291 0.00314 0.00024 3.12202 D19 -0.02561 0.00012 0.00115 0.00244 0.00361 -0.02200 D20 1.80175 -0.00056 -0.00401 0.00160 -0.00240 1.79935 D21 -0.32297 0.00002 0.00136 -0.00077 0.00060 -0.32237 D22 -2.39416 0.00021 0.00010 0.00085 0.00093 -2.39323 D23 -1.31447 -0.00055 0.00125 -0.00506 -0.00379 -1.31826 D24 2.84399 0.00002 0.00662 -0.00742 -0.00079 2.84320 D25 0.77281 0.00021 0.00536 -0.00580 -0.00047 0.77234 D26 0.00879 0.00005 0.00410 -0.01080 -0.00673 0.00206 D27 -3.07123 -0.00037 -0.00487 -0.01105 -0.01595 -3.08718 D28 -0.00637 -0.00011 -0.00147 -0.00403 -0.00551 -0.01188 D29 -3.14070 -0.00008 -0.00257 0.00292 0.00032 -3.14038 D30 1.12666 0.00027 0.00266 -0.00462 -0.00193 1.12472 D31 -1.00104 0.00468 0.02004 -0.00430 0.01576 -0.98528 D32 -3.03967 -0.00361 0.00194 -0.01880 -0.01690 -3.05657 D33 -3.05653 -0.00019 -0.00208 -0.00365 -0.00570 -3.06223 D34 1.09896 0.00423 0.01530 -0.00333 0.01199 1.11095 D35 -0.93967 -0.00406 -0.00280 -0.01783 -0.02066 -0.96033 D36 -0.96892 -0.00049 -0.00599 -0.00014 -0.00611 -0.97503 D37 -3.09661 0.00393 0.01140 0.00018 0.01158 -3.08504 D38 1.14794 -0.00436 -0.00671 -0.01432 -0.02107 1.12686 D39 -0.14842 0.00194 0.10826 -0.00289 0.10535 -0.04307 D40 3.02139 0.00347 0.13050 -0.00997 0.12059 -3.14121 D41 1.89479 0.00217 0.09901 -0.00182 0.09707 1.99186 D42 -1.21859 0.00371 0.12125 -0.00890 0.11231 -1.10628 D43 -2.31448 0.00507 0.12108 0.00490 0.12599 -2.18849 D44 0.85533 0.00661 0.14332 -0.00218 0.14123 0.99656 D45 0.12281 0.00161 0.00918 -0.01122 -0.00202 0.12079 D46 -3.03428 0.00181 0.01861 -0.01012 0.00850 -3.02577 D47 -1.90461 -0.00061 0.00155 -0.00132 0.00025 -1.90436 D48 1.22149 -0.00041 0.01098 -0.00022 0.01077 1.23226 D49 2.28703 -0.00068 -0.00625 -0.01459 -0.02086 2.26616 D50 -0.87006 -0.00048 0.00319 -0.01349 -0.01034 -0.88040 D51 -3.12569 0.00016 0.01006 -0.00111 0.00894 -3.11676 D52 -0.01938 0.00067 -0.00574 0.01113 0.00536 -0.01401 D53 -0.01107 -0.00107 -0.01165 0.00604 -0.00538 -0.01645 D54 3.09524 -0.00056 -0.02746 0.01828 -0.00896 3.08629 D55 0.02544 0.00395 0.02294 0.01281 0.03582 0.06127 D56 -3.11810 -0.00102 -0.00790 -0.00319 -0.01107 -3.12917 D57 -3.08858 0.00559 0.04492 0.00591 0.05094 -3.03763 D58 0.05107 0.00062 0.01408 -0.01009 0.00405 0.05512 D59 3.11715 0.00127 0.01388 0.01018 0.02413 3.14128 D60 -0.04856 0.00046 -0.00154 0.00288 0.00144 -0.04712 D61 0.00970 0.00080 0.02913 -0.00169 0.02753 0.03722 D62 3.12718 -0.00001 0.01371 -0.00900 0.00483 3.13201 D63 -3.09455 -0.00042 -0.00559 -0.01458 -0.02007 -3.11462 D64 0.08294 -0.00062 0.00643 -0.01650 -0.01001 0.07293 D65 0.07163 0.00037 0.00997 -0.00714 0.00288 0.07451 D66 -3.03406 0.00018 0.02199 -0.00906 0.01294 -3.02112 D67 -0.03198 -0.00074 -0.00718 0.00311 -0.00405 -0.03603 D68 3.07197 -0.00054 -0.01974 0.00508 -0.01461 3.05737 D69 3.11068 -0.00486 -0.03632 -0.01089 -0.04703 3.06366 D70 -0.02893 0.00018 -0.00480 0.00539 0.00051 -0.02842 D71 0.07327 -0.00020 -0.00429 0.00066 -0.00362 0.06965 D72 -3.13800 0.00013 0.00574 0.00084 0.00659 -3.13142 D73 -3.05302 -0.00041 -0.01361 -0.00040 -0.01402 -3.06704 D74 0.01889 -0.00009 -0.00359 -0.00023 -0.00382 0.01508 D75 0.00098 0.00010 -0.00202 0.01785 0.01583 0.01681 D76 3.13492 0.00006 -0.00091 0.01057 0.00964 -3.13862 D77 -3.13479 0.00006 0.00428 -0.00058 0.00371 -3.13107 D78 -0.00084 0.00002 0.00539 -0.00787 -0.00248 -0.00332 D79 -3.08414 0.00000 0.00405 -0.00695 -0.00290 -3.08703 D80 0.05771 -0.00002 0.00365 -0.00678 -0.00313 0.05458 D81 0.06556 0.00004 0.00283 0.00081 0.00363 0.06919 D82 -3.07578 0.00002 0.00243 0.00097 0.00340 -3.07237 D83 -3.13994 -0.00000 0.00038 -0.00018 0.00020 -3.13973 D84 0.00515 0.00003 0.00161 -0.00050 0.00111 0.00626 D85 0.00140 0.00002 0.00078 -0.00035 0.00043 0.00183 D86 -3.13670 0.00005 0.00201 -0.00067 0.00134 -3.13536 D87 3.14048 -0.00001 -0.00046 -0.00016 -0.00062 3.13986 D88 0.00011 -0.00000 -0.00084 0.00034 -0.00050 -0.00038 D89 -0.00086 -0.00003 -0.00085 0.00000 -0.00085 -0.00171 D90 -3.14123 -0.00002 -0.00123 0.00050 -0.00073 3.14123 D91 -0.00086 0.00001 -0.00017 0.00036 0.00019 -0.00067 D92 -3.14121 0.00001 0.00028 0.00008 0.00035 -3.14085 D93 3.13733 -0.00003 -0.00138 0.00067 -0.00071 3.13662 D94 -0.00302 -0.00002 -0.00093 0.00039 -0.00054 -0.00356 D95 -0.00023 -0.00002 -0.00039 -0.00002 -0.00041 -0.00064 D96 3.14128 -0.00000 0.00013 -0.00006 0.00007 3.14135 D97 3.14011 -0.00002 -0.00083 0.00026 -0.00057 3.13954 D98 -0.00156 -0.00001 -0.00031 0.00022 -0.00009 -0.00166 D99 0.00077 0.00000 0.00032 -0.00032 -0.00000 0.00077 D100 -3.14144 0.00001 0.00027 -0.00005 0.00023 -3.14121 D101 -3.14074 -0.00001 -0.00020 -0.00028 -0.00048 -3.14122 D102 0.00024 -0.00001 -0.00024 -0.00001 -0.00025 -0.00001 D103 -0.00022 0.00002 0.00031 0.00033 0.00064 0.00042 D104 3.14015 0.00001 0.00068 -0.00017 0.00050 3.14066 D105 -3.14120 0.00002 0.00036 0.00005 0.00041 -3.14079 D106 -0.00083 0.00001 0.00073 -0.00045 0.00028 -0.00055 Item Value Threshold Converged? Maximum Force 0.012450 0.000002 NO RMS Force 0.002343 0.000001 NO Maximum Displacement 0.550850 0.000006 NO RMS Displacement 0.087802 0.000004 NO Predicted change in Energy=-9.304895D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.172751 5.354069 7.718986 2 9 0 -0.339493 7.418737 1.364615 3 9 0 2.875697 10.220111 4.779535 4 8 0 2.669208 5.946003 5.019584 5 1 0 1.722209 5.746436 4.996584 6 7 0 5.253372 6.021012 1.684755 7 7 0 4.982224 8.115969 2.526999 8 7 0 4.760678 7.176235 3.489337 9 7 0 1.861634 7.736257 8.754948 10 7 0 -0.041033 9.115102 16.013234 11 6 0 5.268419 7.369327 1.471458 12 6 0 4.925568 5.941628 2.966394 13 6 0 4.381779 7.558011 4.837146 14 6 0 2.860852 7.346541 5.115608 15 6 0 1.977816 8.132277 4.071970 16 6 0 1.179056 7.420048 3.167667 17 6 0 0.429500 8.125542 2.234500 18 6 0 0.403883 9.523478 2.204691 19 6 0 1.219654 10.232574 3.078053 20 6 0 1.990443 9.529106 3.969278 21 6 0 2.509696 7.860694 6.462437 22 6 0 2.171486 7.135937 7.590018 23 6 0 1.741913 5.504893 9.347489 24 6 0 1.628961 6.853545 9.740255 25 6 0 1.272242 7.320878 11.093666 26 6 0 1.087697 6.419416 12.156304 27 6 0 0.749926 6.877881 13.423132 28 6 0 0.591710 8.256196 13.645855 29 6 0 0.775395 9.167172 12.590648 30 6 0 1.112604 8.697840 11.328956 31 6 0 0.243097 8.734044 14.950539 32 1 0 5.506710 7.813145 0.514808 33 1 0 4.800160 5.041544 3.548659 34 1 0 1.153370 6.338231 3.148524 35 1 0 -0.292407 10.009900 1.522144 36 1 0 2.520037 8.936493 6.592548 37 1 0 1.593842 4.621883 9.952582 38 1 0 1.209250 5.353295 12.007889 39 1 0 0.610184 6.176234 14.236894 40 1 0 0.653533 10.230091 12.763323 41 1 0 1.254381 9.395109 10.512568 42 1 0 4.644217 8.603975 4.968192 43 1 0 4.942780 6.949139 5.548227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.138085 0.000000 3 F 5.728252 5.463224 0.000000 4 O 2.807780 4.957825 4.285820 0.000000 5 H 2.787188 4.498712 4.625084 0.968072 0.000000 6 N 6.807863 5.773757 5.732664 4.219552 4.848991 7 N 6.517513 5.491624 3.733469 4.033829 4.726651 8 N 5.282763 5.530370 3.805646 2.868688 3.680816 9 N 2.616262 7.717694 4.796015 4.220204 4.254894 10 N 9.372340 14.749535 11.658660 11.757931 11.654335 11 C 7.257826 5.609147 4.979504 4.622873 5.256985 12 C 5.523619 5.698106 5.078864 3.050700 3.797536 13 C 4.247607 5.862446 3.059147 2.358972 3.221883 14 C 3.349777 4.931264 2.893193 1.416846 1.967488 15 C 4.588809 3.634395 2.380313 2.481087 2.571475 16 C 5.096097 2.357327 3.649254 2.796955 2.537898 17 C 6.387455 1.359273 4.104668 4.186094 3.867862 18 C 7.135847 2.385009 3.636617 5.084648 4.878390 19 C 6.800476 3.644789 2.374379 4.923966 4.904972 20 C 5.614667 4.082465 1.384803 3.795061 3.928854 21 C 2.824113 5.856705 2.921124 2.402771 2.690529 22 C 1.786530 6.718678 4.231649 2.875900 2.976317 23 C 1.691269 8.468845 6.662203 4.448057 4.357649 24 C 2.574813 8.622389 6.123468 4.918382 4.872043 25 C 4.008455 9.862135 7.130559 6.382496 6.313140 26 C 4.690639 10.931425 8.488754 7.325166 7.219217 27 C 6.073196 12.119702 9.507952 8.670158 8.557582 28 C 6.786001 12.344932 9.364037 9.168726 9.076718 29 C 6.342353 11.415946 8.156803 8.442953 8.382583 30 C 5.033547 10.150506 6.951310 7.057180 7.012940 31 C 8.212378 13.661873 10.610764 10.596370 10.497371 32 H 8.310386 5.920795 5.559101 5.641865 6.219328 33 H 4.938885 6.069359 5.660050 2.742740 3.473779 34 H 4.785064 2.564852 4.549241 2.439770 2.022158 35 H 8.133549 2.596373 4.548810 6.125236 5.857263 36 H 3.771370 6.149128 2.249707 3.382232 3.655146 37 H 2.420781 9.236523 7.729406 5.219595 5.083602 38 H 4.395796 10.951892 8.871981 7.163741 7.041029 39 H 6.752828 12.966930 10.532194 9.447295 9.316901 40 H 7.178366 11.782205 8.287278 9.076444 9.031471 41 H 4.997749 9.493762 6.014728 6.638594 6.630064 42 H 4.923099 6.263220 2.403154 3.311814 4.087109 43 H 3.863872 6.754668 3.944994 2.540644 3.481792 6 7 8 9 10 6 N 0.000000 7 N 2.274147 0.000000 8 N 2.198592 1.363187 0.000000 9 N 8.027053 6.976361 6.036948 0.000000 10 N 15.585553 14.426016 13.552256 7.629160 0.000000 11 C 1.365165 1.324217 2.089719 8.049227 15.578873 12 C 1.325276 2.219017 1.350893 6.790857 14.316358 13 C 3.613808 2.451251 1.451174 4.661767 12.119849 14 C 4.387703 3.434114 2.506611 3.794089 11.415209 15 C 4.570066 3.378412 2.999633 4.701129 12.150535 16 C 4.555917 3.919037 3.604293 5.637695 13.014239 17 C 5.291598 4.562121 4.608134 6.687212 13.822234 18 C 6.004594 4.800643 5.112878 6.944427 13.821743 19 C 5.995783 4.352081 4.695658 6.234651 13.044424 20 C 5.307775 3.609415 3.666135 5.112097 12.221096 21 C 5.808480 4.654700 3.791402 2.385598 9.964813 22 C 6.753756 5.873234 4.849858 1.346645 8.931008 23 C 8.444775 7.989770 6.798843 2.311801 7.787469 24 C 8.872460 8.054139 6.998983 1.343186 6.874139 25 C 10.298867 9.369307 8.367552 2.447350 5.398712 26 C 11.276742 10.524692 9.443510 3.728575 4.839077 27 C 12.601775 11.754613 10.717062 4.874899 3.512749 28 C 13.030544 11.955135 11.031839 5.079766 2.596645 29 C 12.202013 10.958078 10.133122 4.235567 3.519001 30 C 10.831527 9.632600 8.779712 2.848018 4.842257 31 C 14.437605 13.311112 12.417506 6.480787 1.164155 32 H 2.155156 2.101356 3.132098 9.010682 16.512836 33 H 2.153810 3.244846 2.135880 6.557580 13.978436 34 H 4.365005 4.266940 3.719015 5.821348 13.215081 35 H 6.833253 5.693720 6.118265 7.881802 14.520866 36 H 6.329106 4.823309 4.212944 2.559304 9.764237 37 H 9.149136 8.878573 7.637217 3.347441 7.719673 38 H 11.107109 10.571423 9.407523 4.084818 5.635352 39 H 13.384300 12.649069 11.564453 5.835369 3.495199 40 H 12.712574 11.313240 10.592520 4.872965 3.505360 41 H 10.261907 8.905185 8.157407 2.491942 5.658077 42 H 4.221816 2.512334 2.058887 4.778622 12.008571 43 H 3.985512 3.238961 2.079366 4.516201 11.791784 11 12 13 14 15 11 C 0.000000 12 C 2.095401 0.000000 13 C 3.485627 2.531425 0.000000 14 C 4.367692 3.294838 1.560602 0.000000 15 C 4.262960 3.835425 2.587337 1.576805 0.000000 16 C 4.427481 4.032690 3.614364 2.574551 1.401089 17 C 4.956736 5.051710 4.766169 3.849558 2.402837 18 C 5.370448 5.818546 5.159121 4.387389 2.810593 19 C 5.212660 5.670844 4.499636 3.895426 2.444162 20 C 4.652835 4.742439 3.218214 2.614435 1.400655 21 C 5.723799 4.662785 2.497575 1.483783 2.463937 22 C 6.861651 5.512644 3.555537 2.577263 3.661539 23 C 8.828603 7.144562 5.614924 4.748948 5.898297 24 C 9.049017 7.588439 5.666988 4.811233 5.821195 25 C 10.419149 9.016744 6.990671 6.185589 7.103550 26 C 11.512893 9.970556 8.106629 7.319497 8.311598 27 C 12.786743 11.298492 9.347303 8.584323 9.514486 28 C 13.071882 11.755443 9.614855 8.873646 9.674499 29 C 12.126661 10.966054 8.701275 7.971201 8.665143 30 C 10.779889 9.595199 7.357330 6.594548 7.330232 31 C 14.449981 13.165974 10.990562 10.271498 11.032436 32 H 1.081173 3.138562 4.473608 5.327818 5.020790 33 H 3.154775 1.079311 2.857945 3.395476 4.218070 34 H 4.561726 3.797361 3.842126 2.793135 2.179693 35 H 6.156134 6.772293 6.232898 5.472614 3.896279 36 H 6.019566 5.282498 2.906498 2.196691 2.700755 37 H 9.642636 7.851684 6.523888 5.694330 6.859439 38 H 11.469858 9.793151 8.145260 7.362361 8.443474 39 H 13.641077 12.070698 10.222010 9.467469 10.441370 40 H 12.529460 11.516120 9.157735 8.466089 9.038483 41 H 10.097424 9.074628 6.735426 5.992041 6.602985 42 H 3.760470 3.342819 1.086319 2.187067 2.852264 43 H 4.111283 2.771504 1.091367 2.163218 3.517124 16 17 18 19 20 16 C 0.000000 17 C 1.389374 0.000000 18 C 2.439802 1.398488 0.000000 19 C 2.814246 2.403228 1.389626 0.000000 20 C 2.397718 2.723231 2.372966 1.372321 0.000000 21 C 3.580542 4.719408 5.032663 4.329443 3.044514 22 C 4.541236 5.717991 6.150327 5.554546 4.343938 23 C 6.494215 7.693169 8.304150 7.869533 6.721697 24 C 6.612280 7.706689 8.087897 7.481331 6.371301 25 C 7.927167 8.935465 9.198879 8.528235 7.493263 26 C 9.044622 10.088919 10.446884 9.847448 8.804119 27 C 10.278747 11.262540 11.531363 10.885553 9.896627 28 C 10.527894 11.413256 11.512668 10.769347 9.859661 29 C 9.592078 10.414146 10.398705 9.582375 8.714090 30 C 8.260980 9.138013 9.188915 8.393108 7.458315 31 C 11.892799 12.731955 12.771284 12.006465 11.147800 32 H 5.091245 5.369636 5.640903 5.550018 5.219388 33 H 4.349118 5.508242 6.420376 6.323629 5.311275 34 H 1.082291 2.133989 3.405635 3.895544 3.399413 35 H 3.402982 2.139954 1.089632 2.181001 3.380981 36 H 3.978397 4.901078 4.906724 3.965160 2.741023 37 H 7.350975 8.555707 9.245077 8.881386 7.748423 38 H 9.078651 10.188843 10.683713 10.175925 9.092136 39 H 11.153406 12.161000 12.490817 11.888864 10.889022 40 H 10.012448 10.739434 10.585194 9.701802 8.922664 41 H 7.606188 8.415381 8.352283 7.481615 6.585924 42 H 4.080553 5.046366 5.144206 4.237050 2.982653 43 H 4.478218 5.721399 6.197422 5.544760 4.226772 21 22 23 24 25 21 C 0.000000 22 C 1.382425 0.000000 23 C 3.803001 2.435886 0.000000 24 C 3.540358 2.235531 1.409214 0.000000 25 C 4.824000 3.621931 2.562718 1.475591 0.000000 26 C 6.043135 4.747522 3.025523 2.513707 1.405663 27 C 7.246653 6.009379 4.413615 3.786406 2.428059 28 C 7.445575 6.357974 5.231500 4.277503 2.802074 29 C 6.501512 5.575059 4.986434 3.769110 2.428295 30 C 5.131830 4.188129 3.810138 2.488377 1.406013 31 C 8.828822 7.774953 6.638376 5.709988 4.234578 32 H 6.660228 7.851174 9.875119 10.053190 11.405493 33 H 4.656602 5.256329 6.572214 7.188583 8.635317 34 H 3.890955 4.625988 6.282356 6.628925 8.006560 35 H 6.072674 7.151890 9.255786 9.010637 10.064443 36 H 1.083688 2.087687 4.468899 3.878241 4.942395 37 H 4.848690 3.497977 1.080633 2.242014 2.947893 38 H 6.223363 4.860174 2.717433 2.751194 2.170519 39 H 8.178492 6.894900 5.063377 4.660087 3.410046 40 H 6.982875 6.216192 5.931272 4.635889 3.410877 41 H 4.509302 3.806078 4.090095 2.682597 2.154165 42 H 2.709505 3.891466 6.099665 5.910022 7.109007 43 H 2.754380 3.447300 5.173566 5.344496 6.660550 26 27 28 29 30 26 C 0.000000 27 C 1.388932 0.000000 28 C 2.416305 1.405130 0.000000 29 C 2.799349 2.436089 1.406087 0.000000 30 C 2.424117 2.798099 2.415451 1.387750 0.000000 31 C 3.725400 2.456662 1.432505 2.457647 3.724677 32 H 12.529747 13.788637 14.027755 13.040116 11.706265 33 H 9.474833 10.829670 11.401685 10.722738 9.354122 34 H 9.008384 10.296676 10.685879 9.864049 8.514040 35 H 11.308475 12.350284 12.281756 11.151779 9.993454 36 H 6.272372 7.350378 7.343732 6.250936 4.946856 37 H 2.888546 4.224504 5.277572 5.318731 4.328905 38 H 1.083243 2.130317 3.389856 3.882460 3.414128 39 H 2.148490 1.083534 2.162385 3.418060 3.881627 40 H 3.883068 3.417887 2.163088 1.083727 2.148476 41 H 3.403586 3.881016 3.399080 2.144714 1.082946 42 H 8.312045 9.467360 9.583611 8.566610 7.276016 43 H 7.668699 8.921840 9.285031 8.478352 7.151575 31 32 33 34 35 31 C 0.000000 32 H 15.392985 0.000000 33 H 12.822023 4.169560 0.000000 34 H 12.077089 5.297490 3.891090 0.000000 35 H 13.499496 6.282533 7.397673 4.268083 0.000000 36 H 8.664956 6.864477 5.443790 4.525488 5.896697 37 H 6.611653 10.703563 7.174038 7.031007 10.181402 38 H 4.584987 12.514389 9.195130 8.914122 11.571076 39 H 2.680753 14.661210 11.536108 11.102848 13.310767 40 H 2.681517 13.394815 11.358943 10.384641 11.283058 41 H 4.599488 10.979076 8.945508 7.973947 9.143208 42 H 10.910272 4.604555 3.838008 4.542114 6.182405 43 H 10.661913 5.138076 2.767225 4.526744 7.279065 36 37 38 39 40 36 H 0.000000 37 H 5.546488 0.000000 38 H 6.624454 2.215212 0.000000 39 H 8.348808 4.662501 2.450422 0.000000 40 H 6.575386 6.343220 4.966149 4.313589 0.000000 41 H 4.144728 4.817935 4.309789 4.964549 2.474694 42 H 2.694669 7.071491 8.480758 10.395969 8.906957 43 H 3.303008 6.002486 7.629758 9.739697 9.012208 41 42 43 41 H 0.000000 42 H 6.546525 0.000000 43 H 6.650694 1.778781 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): 0.3093800 0.0577725 0.0545824 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 2786.5393350218 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.06D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-67606.chk" B after Tr= 0.034563 -0.008477 0.003028 Rot= 0.999999 0.000019 -0.000225 -0.001581 Ang= 0.18 deg. B after Tr= 0.010454 -0.015189 0.007567 Rot= 1.000000 0.000540 -0.000368 -0.000349 Ang= 0.08 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37935408. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1480. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2933 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1480. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 1731 225. Error on total polarization charges = 0.01036 SCF Done: E(RB3LYP) = -1754.75171160 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000828250 -0.000903003 -0.000796896 2 9 0.000508891 0.000866653 0.000696505 3 9 0.000609042 -0.001619048 0.001399396 4 8 0.001203003 -0.001241991 -0.000369947 5 1 -0.001244747 0.000154652 -0.000454075 6 7 -0.000721204 0.001256232 0.001078937 7 7 -0.000733510 -0.001340374 -0.000709600 8 7 -0.000310403 0.000694649 0.002518526 9 7 -0.000440299 -0.000465271 0.000822787 10 7 0.000183049 0.000048652 -0.000674963 11 6 0.001148620 0.000605266 -0.001723097 12 6 0.000314363 -0.000606334 -0.000517550 13 6 -0.000213085 -0.000234545 -0.001158854 14 6 -0.000076087 0.001592138 -0.001122741 15 6 0.000390481 0.000204404 0.001068655 16 6 -0.000609448 -0.000149889 0.000351736 17 6 -0.000386809 -0.000209856 -0.000566169 18 6 -0.000282292 0.000428628 -0.000362807 19 6 -0.000668893 -0.002360993 -0.000385175 20 6 0.001313019 0.000103159 -0.000060875 21 6 0.000006214 0.000818389 0.000454529 22 6 0.001032893 0.000954724 -0.000279885 23 6 0.000924032 0.000075546 0.001317317 24 6 -0.000682784 0.000310775 -0.000689145 25 6 0.000071460 -0.000399952 -0.000244130 26 6 -0.000097517 0.000809541 0.000117756 27 6 0.000118980 0.000321833 -0.000644225 28 6 -0.000077319 0.000556265 0.000217813 29 6 0.000140565 -0.000947225 -0.000157466 30 6 -0.000016168 0.000059327 0.000118441 31 6 -0.000290292 -0.000277298 0.001084147 32 1 0.000100888 0.000091162 -0.000299336 33 1 -0.000119588 -0.000267109 0.000046284 34 1 0.000258212 -0.000052429 -0.000518048 35 1 0.000027877 0.000093560 -0.000011003 36 1 -0.000216310 0.000632034 -0.000345702 37 1 -0.000094114 0.000034457 0.000311672 38 1 0.000103607 -0.000372960 -0.000156657 39 1 -0.000067007 -0.000013974 0.000318438 40 1 -0.000070876 0.000192866 0.000214399 41 1 0.000093828 -0.000079377 -0.000319463 42 1 -0.000271721 0.000875824 -0.000141810 43 1 -0.000030304 -0.000239112 0.000572285 ------------------------------------------------------------------- Cartesian Forces: Max 0.002518526 RMS 0.000698860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004786410 RMS 0.000742756 Search for a local minimum. Step number 4 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 DE= -3.43D-04 DEPred=-9.30D-04 R= 3.69D-01 Trust test= 3.69D-01 RLast= 1.84D-01 DXMaxT set to 2.52D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00846 0.01015 0.01072 0.01079 Eigenvalues --- 0.01349 0.01403 0.01487 0.01503 0.01606 Eigenvalues --- 0.01649 0.01680 0.01733 0.01758 0.01878 Eigenvalues --- 0.01968 0.02020 0.02021 0.02059 0.02085 Eigenvalues --- 0.02093 0.02129 0.02129 0.02134 0.02162 Eigenvalues --- 0.02162 0.02166 0.02172 0.02174 0.02238 Eigenvalues --- 0.02246 0.02259 0.02398 0.02403 0.02450 Eigenvalues --- 0.02490 0.03226 0.04321 0.05460 0.06676 Eigenvalues --- 0.07221 0.07371 0.09477 0.11425 0.12868 Eigenvalues --- 0.15989 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16012 0.16138 Eigenvalues --- 0.16251 0.17117 0.19374 0.22002 0.22141 Eigenvalues --- 0.22145 0.22981 0.23481 0.23583 0.23678 Eigenvalues --- 0.23844 0.24082 0.24690 0.24975 0.24977 Eigenvalues --- 0.24994 0.24998 0.24999 0.25000 0.25181 Eigenvalues --- 0.25747 0.26392 0.26608 0.27435 0.33115 Eigenvalues --- 0.34339 0.34533 0.34987 0.34993 0.35072 Eigenvalues --- 0.35237 0.35365 0.35392 0.35433 0.35550 Eigenvalues --- 0.35628 0.35810 0.35878 0.35945 0.38507 Eigenvalues --- 0.38891 0.40569 0.41124 0.41181 0.41901 Eigenvalues --- 0.42627 0.43594 0.44455 0.44782 0.45005 Eigenvalues --- 0.45657 0.46075 0.46146 0.46704 0.47689 Eigenvalues --- 0.47886 0.49565 0.50321 0.51052 0.51237 Eigenvalues --- 0.52475 0.53174 0.53377 0.54491 0.55704 Eigenvalues --- 0.58414 0.62077 1.25667 RFO step: Lambda=-2.28376291D-04 EMin= 2.30409492D-03 Quartic linear search produced a step of -0.31924. Iteration 1 RMS(Cart)= 0.03085645 RMS(Int)= 0.00018860 Iteration 2 RMS(Cart)= 0.00034134 RMS(Int)= 0.00001322 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37605 0.00103 0.00364 -0.00127 0.00236 3.37842 R2 3.19603 0.00120 0.00638 -0.00375 0.00263 3.19866 R3 2.56865 -0.00118 -0.00362 0.00218 -0.00145 2.56721 R4 2.61690 0.00040 -0.00647 0.00724 0.00077 2.61767 R5 1.82939 0.00120 0.00095 0.00074 0.00169 1.83108 R6 2.67745 0.00114 0.00360 -0.00254 0.00106 2.67851 R7 2.57979 -0.00034 0.00012 -0.00063 -0.00051 2.57928 R8 2.50441 0.00018 -0.00080 0.00022 -0.00058 2.50383 R9 2.57605 0.00096 0.00118 -0.00058 0.00059 2.57664 R10 2.50241 0.00005 -0.00038 0.00041 0.00003 2.50244 R11 2.55282 0.00041 0.00110 -0.00010 0.00100 2.55382 R12 2.74232 -0.00057 -0.00145 0.00041 -0.00105 2.74128 R13 2.54479 0.00035 -0.00250 0.00316 0.00066 2.54545 R14 2.53825 -0.00064 0.00259 -0.00325 -0.00065 2.53760 R15 2.19993 -0.00064 -0.00014 -0.00024 -0.00039 2.19955 R16 2.04312 0.00032 0.00029 0.00015 0.00044 2.04356 R17 2.03960 0.00026 0.00031 0.00019 0.00051 2.04011 R18 2.94911 -0.00064 -0.00193 0.00103 -0.00090 2.94821 R19 2.05284 0.00076 0.00069 0.00062 0.00132 2.05416 R20 2.06239 0.00049 0.00058 0.00057 0.00115 2.06353 R21 2.97973 -0.00306 0.00073 -0.00799 -0.00726 2.97247 R22 2.80394 0.00113 -0.00072 0.00290 0.00218 2.80612 R23 2.64767 0.00048 -0.00030 0.00124 0.00097 2.64864 R24 2.64685 -0.00314 -0.00029 -0.00396 -0.00426 2.64260 R25 2.62554 0.00047 0.00058 0.00016 0.00077 2.62630 R26 2.04523 0.00006 0.00019 -0.00002 0.00017 2.04540 R27 2.64276 -0.00025 0.00241 -0.00334 -0.00093 2.64183 R28 2.62601 -0.00044 -0.00575 0.00525 -0.00053 2.62549 R29 2.05911 0.00003 -0.00052 0.00061 0.00009 2.05920 R30 2.59331 -0.00022 -0.00303 0.00289 -0.00016 2.59315 R31 2.61240 0.00050 0.00183 -0.00102 0.00082 2.61322 R32 2.04787 0.00058 0.00022 0.00061 0.00083 2.04870 R33 2.66303 -0.00023 -0.00444 0.00410 -0.00033 2.66270 R34 2.04210 0.00016 -0.00002 0.00038 0.00037 2.04247 R35 2.78846 -0.00017 0.00029 -0.00059 -0.00029 2.78817 R36 2.65632 -0.00029 -0.00008 -0.00041 -0.00048 2.65584 R37 2.65698 -0.00016 0.00028 -0.00079 -0.00051 2.65647 R38 2.62470 0.00008 -0.00048 0.00083 0.00035 2.62505 R39 2.04703 0.00040 0.00053 0.00032 0.00085 2.04789 R40 2.65531 -0.00019 0.00035 -0.00085 -0.00050 2.65481 R41 2.04758 0.00026 0.00033 0.00022 0.00056 2.04814 R42 2.65712 -0.00019 -0.00014 -0.00023 -0.00037 2.65675 R43 2.70704 0.00032 -0.00014 0.00087 0.00073 2.70777 R44 2.62247 0.00022 -0.00017 0.00076 0.00060 2.62307 R45 2.04795 0.00023 0.00038 0.00009 0.00047 2.04842 R46 2.04647 0.00020 0.00010 0.00040 0.00050 2.04697 A1 1.55118 -0.00001 -0.00148 0.00228 0.00076 1.55194 A2 1.91527 -0.00069 -0.00265 -0.00120 -0.00384 1.91143 A3 1.78543 0.00142 0.00251 -0.00064 0.00187 1.78729 A4 1.78150 0.00144 0.00277 -0.00081 0.00195 1.78345 A5 1.91443 -0.00103 -0.00196 0.00048 -0.00148 1.91295 A6 2.11383 0.00020 -0.00046 0.00003 -0.00042 2.11341 A7 2.25472 0.00083 0.00236 -0.00054 0.00183 2.25655 A8 1.96218 0.00063 -0.00014 0.00225 0.00207 1.96426 A9 2.01524 -0.00155 -0.00298 0.00094 -0.00205 2.01318 A10 2.14851 0.00073 0.00125 -0.00033 0.00092 2.14942 A11 2.11938 0.00082 0.00174 -0.00054 0.00119 2.12057 A12 1.92817 -0.00029 -0.00034 0.00006 -0.00028 1.92789 A13 2.21481 0.00006 0.00041 -0.00108 -0.00066 2.21414 A14 2.14021 0.00023 -0.00008 0.00102 0.00094 2.14115 A15 1.96550 0.00022 0.00095 0.00027 0.00122 1.96672 A16 1.87787 -0.00013 -0.00047 -0.00199 -0.00247 1.87540 A17 1.90092 0.00031 0.00210 0.00110 0.00320 1.90411 A18 1.92239 -0.00043 -0.00138 -0.00234 -0.00372 1.91867 A19 1.88505 -0.00017 -0.00100 0.00128 0.00028 1.88534 A20 1.91176 0.00021 -0.00018 0.00178 0.00160 1.91336 A21 1.82727 0.00035 0.00081 0.00342 0.00425 1.83153 A22 1.95193 0.00028 -0.00078 0.00237 0.00161 1.95353 A23 1.95199 0.00098 0.00202 0.00466 0.00669 1.95869 A24 1.93923 -0.00067 -0.00320 -0.00224 -0.00546 1.93377 A25 1.92373 -0.00020 0.00296 -0.00466 -0.00173 1.92200 A26 1.87085 -0.00072 -0.00175 -0.00353 -0.00531 1.86554 A27 2.08650 0.00373 0.00257 0.00551 0.00807 2.09457 A28 2.14174 -0.00479 -0.00601 -0.00416 -0.01018 2.13156 A29 2.05417 0.00105 0.00322 -0.00139 0.00187 2.05604 A30 2.07480 -0.00076 0.00185 -0.00322 -0.00130 2.07350 A31 2.13301 0.00061 -0.00110 0.00283 0.00170 2.13472 A32 2.07473 0.00014 -0.00099 0.00033 -0.00068 2.07405 A33 2.06122 0.00039 0.00117 -0.00019 0.00096 2.06218 A34 2.08953 -0.00035 0.00048 -0.00189 -0.00143 2.08810 A35 2.13149 -0.00004 -0.00165 0.00197 0.00036 2.13185 A36 2.07822 -0.00062 -0.00739 0.00583 -0.00156 2.07666 A37 2.06155 0.00040 0.00433 -0.00331 0.00103 2.06257 A38 2.14245 0.00022 0.00296 -0.00249 0.00047 2.14292 A39 2.06725 0.00088 0.01532 -0.01291 0.00236 2.06960 A40 2.04935 -0.00254 0.00389 -0.00893 -0.00503 2.04432 A41 2.07516 0.00307 0.00790 -0.00071 0.00720 2.08235 A42 2.15767 -0.00052 -0.01176 0.00992 -0.00187 2.15580 A43 2.23522 0.00197 0.00173 0.00285 0.00458 2.23979 A44 2.03836 -0.00133 0.00012 -0.00377 -0.00365 2.03472 A45 2.00960 -0.00063 -0.00185 0.00092 -0.00092 2.00867 A46 1.96312 -0.00064 0.00048 -0.00272 -0.00227 1.96085 A47 2.19150 0.00134 -0.00002 0.00321 0.00320 2.19470 A48 2.12724 -0.00069 -0.00040 -0.00023 -0.00063 2.12661 A49 1.95426 -0.00024 -0.00054 -0.00034 -0.00093 1.95333 A50 2.09578 0.00042 0.00029 0.00156 0.00185 2.09763 A51 2.23313 -0.00017 0.00023 -0.00116 -0.00094 2.23219 A52 1.99391 0.00027 0.00169 -0.00127 0.00039 1.99430 A53 2.10199 -0.00038 -0.00245 0.00161 -0.00084 2.10115 A54 2.18721 0.00011 0.00078 -0.00028 0.00051 2.18771 A55 2.12000 0.00043 0.00037 0.00125 0.00162 2.12162 A56 2.08415 -0.00019 0.00037 -0.00107 -0.00070 2.08345 A57 2.07904 -0.00024 -0.00074 -0.00018 -0.00092 2.07812 A58 2.10569 0.00016 0.00048 0.00010 0.00058 2.10627 A59 2.10931 -0.00020 -0.00082 -0.00007 -0.00090 2.10842 A60 2.06817 0.00004 0.00034 -0.00003 0.00031 2.06848 A61 2.08948 0.00026 0.00046 0.00037 0.00083 2.09032 A62 2.09742 0.00008 0.00027 0.00045 0.00071 2.09813 A63 2.09628 -0.00033 -0.00073 -0.00082 -0.00155 2.09473 A64 2.09654 -0.00050 -0.00104 -0.00073 -0.00177 2.09477 A65 2.09321 0.00007 0.00022 0.00021 0.00043 2.09365 A66 2.09344 0.00043 0.00081 0.00052 0.00134 2.09477 A67 2.08854 0.00035 0.00072 0.00061 0.00133 2.08987 A68 2.09576 -0.00037 -0.00078 -0.00088 -0.00166 2.09410 A69 2.09889 0.00001 0.00007 0.00027 0.00033 2.09922 A70 2.10708 -0.00002 0.00011 -0.00016 -0.00005 2.10703 A71 2.08236 -0.00027 -0.00098 -0.00043 -0.00141 2.08095 A72 2.09375 0.00029 0.00087 0.00059 0.00146 2.09521 A73 3.13500 0.00060 0.00350 0.01679 0.02029 3.15530 A74 3.14076 0.00004 0.00030 0.00102 0.00132 3.14209 D1 0.00626 -0.00054 -0.00618 -0.01258 -0.01875 -0.01249 D2 3.09320 -0.00035 -0.00507 -0.00719 -0.01225 3.08095 D3 -0.01246 0.00059 0.00657 0.01323 0.01982 0.00735 D4 3.13486 0.00012 0.00048 0.00431 0.00478 3.13964 D5 -2.93654 0.00057 0.00276 0.01043 0.01320 -2.92335 D6 -0.83497 0.00013 -0.00100 0.01113 0.01012 -0.82484 D7 1.26365 0.00008 -0.00239 0.01150 0.00910 1.27276 D8 0.00632 -0.00031 -0.00202 -0.00496 -0.00698 -0.00066 D9 3.13626 0.00001 -0.00026 0.00120 0.00094 3.13720 D10 -0.00486 0.00010 0.00043 0.00134 0.00177 -0.00309 D11 3.13929 0.00004 -0.00035 0.00049 0.00014 3.13944 D12 0.00159 -0.00028 -0.00222 -0.00503 -0.00725 -0.00566 D13 -3.12026 -0.00019 0.00001 -0.00400 -0.00398 -3.12424 D14 -0.00500 0.00037 0.00266 0.00627 0.00893 0.00394 D15 -3.13515 0.00006 0.00094 0.00022 0.00116 -3.13398 D16 0.00223 0.00011 0.00115 0.00239 0.00354 0.00578 D17 3.14139 0.00017 0.00189 0.00319 0.00508 -3.13671 D18 3.12202 0.00000 -0.00138 0.00126 -0.00011 3.12191 D19 -0.02200 0.00006 -0.00064 0.00206 0.00143 -0.02058 D20 1.79935 -0.00034 -0.00103 -0.00714 -0.00817 1.79118 D21 -0.32237 0.00015 0.00042 -0.00302 -0.00260 -0.32497 D22 -2.39323 -0.00020 -0.00025 -0.00462 -0.00487 -2.39810 D23 -1.31826 -0.00021 0.00177 -0.00591 -0.00414 -1.32240 D24 2.84320 0.00028 0.00322 -0.00178 0.00143 2.84463 D25 0.77234 -0.00007 0.00255 -0.00339 -0.00084 0.77150 D26 0.00206 0.00034 0.00398 0.00832 0.01229 0.01435 D27 -3.08718 0.00009 0.00291 0.00302 0.00593 -3.08124 D28 -0.01188 0.00011 0.00110 0.00192 0.00301 -0.00887 D29 -3.14038 -0.00007 -0.00125 -0.00227 -0.00354 3.13927 D30 1.12472 -0.00009 0.00181 0.00558 0.00739 1.13211 D31 -0.98528 -0.00028 0.00395 0.00187 0.00583 -0.97945 D32 -3.05657 0.00117 0.00626 0.01067 0.01692 -3.03965 D33 -3.06223 -0.00041 0.00089 0.00160 0.00249 -3.05974 D34 1.11095 -0.00059 0.00303 -0.00211 0.00093 1.11188 D35 -0.96033 0.00085 0.00534 0.00669 0.01202 -0.94831 D36 -0.97503 -0.00050 -0.00073 0.00318 0.00245 -0.97258 D37 -3.08504 -0.00069 0.00141 -0.00053 0.00089 -3.08415 D38 1.12686 0.00076 0.00372 0.00827 0.01198 1.13884 D39 -0.04307 0.00016 0.01488 0.00331 0.01818 -0.02489 D40 -3.14121 0.00027 0.01997 0.00437 0.02435 -3.11686 D41 1.99186 0.00034 0.01337 0.00764 0.02100 2.01286 D42 -1.10628 0.00045 0.01847 0.00870 0.02717 -1.07911 D43 -2.18849 -0.00074 0.01403 -0.00159 0.01243 -2.17605 D44 0.99656 -0.00064 0.01913 -0.00053 0.01860 1.01516 D45 0.12079 0.00029 0.00476 0.00496 0.00971 0.13050 D46 -3.02577 0.00034 0.00562 0.00744 0.01305 -3.01272 D47 -1.90436 -0.00060 0.00061 0.00083 0.00146 -1.90291 D48 1.23226 -0.00056 0.00148 0.00331 0.00480 1.23706 D49 2.26616 0.00076 0.00386 0.00844 0.01230 2.27846 D50 -0.88040 0.00081 0.00473 0.01092 0.01564 -0.86476 D51 -3.11676 0.00016 0.00166 0.00262 0.00430 -3.11246 D52 -0.01401 -0.00011 -0.00429 0.00076 -0.00352 -0.01753 D53 -0.01645 -0.00009 -0.00350 0.00153 -0.00191 -0.01837 D54 3.08629 -0.00036 -0.00944 -0.00033 -0.00973 3.07655 D55 0.06127 -0.00039 -0.00116 -0.00896 -0.01010 0.05117 D56 -3.12917 0.00008 -0.00001 -0.00224 -0.00221 -3.13138 D57 -3.03763 -0.00035 0.00386 -0.00809 -0.00421 -3.04185 D58 0.05512 0.00011 0.00502 -0.00136 0.00367 0.05879 D59 3.14128 -0.00001 -0.00148 0.00388 0.00241 -3.13949 D60 -0.04712 0.00001 -0.00115 0.00098 -0.00013 -0.04725 D61 0.03722 0.00024 0.00427 0.00562 0.00990 0.04713 D62 3.13201 0.00025 0.00460 0.00272 0.00736 3.13936 D63 -3.11462 0.00002 0.00390 -0.00601 -0.00208 -3.11671 D64 0.07293 0.00001 0.00608 -0.00664 -0.00055 0.07237 D65 0.07451 -0.00001 0.00355 -0.00312 0.00044 0.07495 D66 -3.02112 -0.00002 0.00572 -0.00375 0.00197 -3.01915 D67 -0.03603 0.00002 -0.00192 0.00312 0.00119 -0.03483 D68 3.05737 0.00003 -0.00418 0.00377 -0.00040 3.05697 D69 3.06366 0.00024 -0.00126 0.00563 0.00441 3.06806 D70 -0.02842 -0.00008 -0.00232 -0.00098 -0.00331 -0.03172 D71 0.06965 -0.00007 -0.00077 -0.00110 -0.00186 0.06779 D72 -3.13142 0.00015 0.00047 0.00471 0.00518 -3.12623 D73 -3.06704 -0.00011 -0.00162 -0.00353 -0.00516 -3.07220 D74 0.01508 0.00011 -0.00039 0.00228 0.00189 0.01696 D75 0.01681 -0.00054 -0.00596 -0.01181 -0.01776 -0.00096 D76 -3.13862 -0.00036 -0.00348 -0.00736 -0.01085 3.13371 D77 -3.13107 -0.00002 0.00073 -0.00201 -0.00128 -3.13235 D78 -0.00332 0.00016 0.00321 0.00244 0.00564 0.00232 D79 -3.08703 0.00011 0.00274 0.00143 0.00417 -3.08286 D80 0.05458 0.00009 0.00264 0.00104 0.00367 0.05826 D81 0.06919 -0.00009 0.00011 -0.00325 -0.00315 0.06605 D82 -3.07237 -0.00010 0.00000 -0.00365 -0.00364 -3.07602 D83 -3.13973 0.00000 0.00011 -0.00002 0.00009 -3.13964 D84 0.00626 0.00001 0.00037 0.00004 0.00041 0.00667 D85 0.00183 0.00002 0.00021 0.00037 0.00059 0.00242 D86 -3.13536 0.00003 0.00047 0.00043 0.00090 -3.13446 D87 3.13986 0.00000 -0.00001 -0.00004 -0.00005 3.13981 D88 -0.00038 0.00000 -0.00022 0.00019 -0.00002 -0.00041 D89 -0.00171 -0.00001 -0.00011 -0.00042 -0.00053 -0.00224 D90 3.14123 -0.00001 -0.00032 -0.00019 -0.00051 3.14072 D91 -0.00067 -0.00001 -0.00014 -0.00003 -0.00017 -0.00084 D92 -3.14085 -0.00000 0.00001 -0.00002 -0.00001 -3.14087 D93 3.13662 -0.00001 -0.00039 -0.00009 -0.00048 3.13614 D94 -0.00356 -0.00001 -0.00025 -0.00008 -0.00033 -0.00389 D95 -0.00064 -0.00001 -0.00004 -0.00027 -0.00031 -0.00095 D96 3.14135 -0.00001 0.00003 -0.00017 -0.00013 3.14121 D97 3.13954 -0.00001 -0.00019 -0.00027 -0.00046 3.13908 D98 -0.00166 -0.00001 -0.00011 -0.00018 -0.00029 -0.00194 D99 0.00077 0.00001 0.00014 0.00022 0.00036 0.00113 D100 -3.14121 0.00000 0.00005 0.00012 0.00017 -3.14104 D101 -3.14122 0.00001 0.00006 0.00012 0.00018 -3.14104 D102 -0.00001 0.00000 -0.00003 0.00002 -0.00001 -0.00002 D103 0.00042 -0.00000 -0.00007 0.00013 0.00007 0.00049 D104 3.14066 -0.00000 0.00014 -0.00011 0.00004 3.14069 D105 -3.14079 0.00001 0.00003 0.00023 0.00026 -3.14053 D106 -0.00055 0.00001 0.00024 -0.00000 0.00023 -0.00032 Item Value Threshold Converged? Maximum Force 0.004786 0.000002 NO RMS Force 0.000743 0.000001 NO Maximum Displacement 0.115051 0.000006 NO RMS Displacement 0.030854 0.000004 NO Predicted change in Energy=-2.045578D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174442 5.326466 7.735076 2 9 0 -0.364796 7.458339 1.376592 3 9 0 2.925407 10.167456 4.795062 4 8 0 2.664679 5.916569 5.005079 5 1 0 1.716346 5.721070 4.968462 6 7 0 5.257250 6.060803 1.659793 7 7 0 4.965681 8.137253 2.535806 8 7 0 4.756303 7.180441 3.484387 9 7 0 1.848506 7.713921 8.752781 10 7 0 -0.052166 9.172901 15.991788 11 6 0 5.264062 7.412226 1.468615 12 6 0 4.930955 5.956053 2.939675 13 6 0 4.375272 7.537976 4.837637 14 6 0 2.855665 7.316885 5.113142 15 6 0 1.978792 8.111083 4.076535 16 6 0 1.161909 7.417959 3.172784 17 6 0 0.424452 8.143308 2.244606 18 6 0 0.428639 9.541080 2.219823 19 6 0 1.263240 10.227397 3.093149 20 6 0 2.023622 9.505307 3.978269 21 6 0 2.500882 7.829788 6.460768 22 6 0 2.167125 7.108532 7.592443 23 6 0 1.764822 5.487622 9.369498 24 6 0 1.628832 6.838342 9.746924 25 6 0 1.270064 7.315642 11.096139 26 6 0 1.103052 6.425670 12.170954 27 6 0 0.762845 6.894858 13.433401 28 6 0 0.584331 8.272842 13.640612 29 6 0 0.751042 9.172115 12.572884 30 6 0 1.090842 8.692568 11.315387 31 6 0 0.232917 8.761241 14.941054 32 1 0 5.498160 7.874027 0.519205 33 1 0 4.812039 5.044141 3.505153 34 1 0 1.117723 6.336846 3.144639 35 1 0 -0.260331 10.045768 1.543055 36 1 0 2.501660 8.906698 6.585630 37 1 0 1.631098 4.609547 9.985363 38 1 0 1.240800 5.359386 12.035098 39 1 0 0.636602 6.201834 14.257091 40 1 0 0.613650 10.235271 12.733582 41 1 0 1.219710 9.380938 10.489018 42 1 0 4.629591 8.584899 4.982116 43 1 0 4.939285 6.922928 5.541921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.170979 0.000000 3 F 5.713390 5.463579 0.000000 4 O 2.835744 4.971991 4.264051 0.000000 5 H 2.831910 4.500088 4.611101 0.968966 0.000000 6 N 6.852155 5.800061 5.668509 4.234757 4.858056 7 N 6.536356 5.497153 3.659054 4.040218 4.723763 8 N 5.307692 5.544879 3.740629 2.878328 3.684234 9 N 2.615702 7.705335 4.779444 4.235786 4.279017 10 N 9.376893 14.718744 11.628489 11.776788 11.685738 11 C 7.291412 5.629799 4.911807 4.636848 5.262625 12 C 5.566922 5.722331 5.020020 3.066506 3.808531 13 C 4.257885 5.869704 3.003014 2.362864 3.223065 14 C 3.361603 4.934895 2.869111 1.417406 1.966114 15 C 4.601880 3.634304 2.375086 2.479622 2.564483 16 C 5.119968 2.357703 3.647115 2.805315 2.532053 17 C 6.414229 1.358508 4.105701 4.194901 3.867250 18 C 7.157431 2.382937 3.641161 5.088674 4.879107 19 C 6.811528 3.642080 2.379685 4.919629 4.901948 20 C 5.621304 4.082075 1.385211 3.787391 3.923691 21 C 2.827905 5.847985 2.901636 2.409620 2.699845 22 C 1.787780 6.720848 4.213947 2.891850 3.002254 23 C 1.692659 8.503267 6.646298 4.476818 4.407489 24 C 2.575071 8.626784 6.106148 4.940419 4.908121 25 C 4.008923 9.857115 7.111721 6.403388 6.347460 26 C 4.693947 10.942542 8.469104 7.351710 7.262815 27 C 6.076460 12.122530 9.487227 8.695438 8.598961 28 C 6.788589 12.327629 9.344194 9.189794 9.110389 29 C 6.341882 11.381523 8.137142 8.457675 8.406471 30 C 5.032241 10.120368 6.932212 7.071289 7.035944 31 C 8.215431 13.639994 10.590944 10.617402 10.530707 32 H 8.343019 5.939879 5.491978 5.655380 6.223602 33 H 4.992883 6.095798 5.609956 2.760809 3.490390 34 H 4.817638 2.565463 4.545899 2.455797 2.015902 35 H 8.157270 2.594882 4.554040 6.131197 5.860348 36 H 3.774435 6.119509 2.230517 3.386088 3.657892 37 H 2.423425 9.284942 7.713937 5.251650 5.139265 38 H 4.400336 10.981224 8.852885 7.194377 7.091847 39 H 6.757802 12.980325 10.511650 9.475980 9.363525 40 H 7.177569 11.732431 8.268550 9.087776 9.049367 41 H 4.993441 9.446870 5.995761 6.645554 6.642124 42 H 4.921781 6.262016 2.333178 3.313819 4.085180 43 H 3.873367 6.765346 3.891075 2.544561 3.487212 6 7 8 9 10 6 N 0.000000 7 N 2.272456 0.000000 8 N 2.198563 1.363500 0.000000 9 N 8.041319 6.967551 6.041180 0.000000 10 N 15.597472 14.398430 13.547190 7.625248 0.000000 11 C 1.364895 1.324233 2.091621 8.050846 15.565501 12 C 1.324967 2.218547 1.351421 6.810565 14.336571 13 C 3.613670 2.450743 1.450621 4.663031 12.111576 14 C 4.389872 3.430428 2.506768 3.797232 11.412502 15 C 4.559887 3.360958 2.988528 4.694889 12.133652 16 C 4.571961 3.923239 3.615685 5.629864 12.995409 17 C 5.294787 4.550560 4.607505 6.675975 13.793920 18 C 5.978415 4.759761 5.089245 6.930661 13.785273 19 C 5.947027 4.288054 4.651720 6.220251 13.008349 20 C 5.262726 3.550772 3.621666 5.102518 12.196066 21 C 5.811731 4.644899 3.790437 2.385863 9.958030 22 C 6.770742 5.870244 4.856454 1.346995 8.929494 23 C 8.483227 7.997837 6.815360 2.311656 7.793423 24 C 8.897846 8.051208 7.008386 1.342839 6.875627 25 C 10.320702 9.360124 8.373226 2.446334 5.400471 26 C 11.308183 10.520717 9.453696 3.728163 4.845676 27 C 12.629852 11.745848 10.724372 4.874190 3.521230 28 C 13.048728 11.938648 11.033930 5.079511 2.596779 29 C 12.209903 10.935129 10.129643 4.233668 3.511986 30 C 10.840463 9.612689 8.777625 2.845831 4.837966 31 C 14.454348 13.292050 12.418340 6.480874 1.163949 32 H 2.155634 2.102261 3.134280 9.007628 16.489209 33 H 2.153408 3.245086 2.137128 6.591499 14.022240 34 H 4.406433 4.291728 3.750513 5.820793 13.208371 35 H 6.807148 5.651476 6.094709 7.865420 14.476571 36 H 6.321097 4.802553 4.204889 2.558489 9.750318 37 H 9.196208 8.891572 7.657617 3.347188 7.728823 38 H 11.147681 10.574868 9.422827 4.084942 5.645357 39 H 13.418725 12.644180 11.575006 5.835456 3.508677 40 H 12.712907 11.284347 10.584950 4.871227 3.491110 41 H 10.260616 8.878774 8.149511 2.487740 5.651675 42 H 4.219342 2.509537 2.057122 4.765600 11.978208 43 H 3.989396 3.242223 2.081645 4.526389 11.797316 11 12 13 14 15 11 C 0.000000 12 C 2.096525 0.000000 13 C 3.486556 2.532493 0.000000 14 C 4.369445 3.298887 1.560125 0.000000 15 C 4.252370 3.827776 2.578924 1.572963 0.000000 16 C 4.442058 4.049348 3.621028 2.577599 1.401600 17 C 4.955650 5.057250 4.764370 3.849970 2.402701 18 C 5.336445 5.800125 5.142110 4.382784 2.809848 19 C 5.154695 5.632057 4.467771 3.884234 2.440871 20 C 4.602152 4.704090 3.184206 2.601811 1.398402 21 C 5.721111 4.670570 2.496607 1.484935 2.456882 22 C 6.869099 5.533102 3.556585 2.581556 3.660900 23 C 8.852838 7.182371 5.617488 4.759486 5.911327 24 C 9.059506 7.617158 5.668644 4.817266 5.821997 25 C 10.423558 9.043147 6.990036 6.189538 7.099990 26 C 11.525075 10.004494 8.106922 7.326570 8.314274 27 C 12.793933 11.330171 9.346143 8.589802 9.513605 28 C 13.068973 11.780098 9.612681 8.876404 9.666554 29 C 12.114840 10.982415 8.697097 7.969884 8.649920 30 C 10.770978 9.611843 7.354034 6.593553 7.316253 31 C 14.444337 13.189910 10.987926 10.273890 11.023092 32 H 1.081407 3.139907 4.474669 5.328925 5.009665 33 H 3.155889 1.079579 2.861030 3.402704 4.214250 34 H 4.599742 3.837676 3.862717 2.802842 2.181235 35 H 6.120457 6.754684 6.215473 5.468249 3.895535 36 H 6.004012 5.282118 2.905048 2.195688 2.683646 37 H 9.674112 7.895813 6.527272 5.706819 6.877201 38 H 11.491360 9.833614 8.147062 7.372453 8.453117 39 H 13.653701 12.107261 10.221988 9.475198 10.444636 40 H 12.509812 11.526988 9.152658 8.462547 9.017774 41 H 10.079697 9.082717 6.729947 5.986376 6.580933 42 H 3.757980 3.342636 1.087015 2.184454 2.841006 43 H 4.115425 2.776077 1.091975 2.163452 3.510497 16 17 18 19 20 16 C 0.000000 17 C 1.389780 0.000000 18 C 2.439972 1.397998 0.000000 19 C 2.812392 2.401461 1.389348 0.000000 20 C 2.397577 2.723595 2.374317 1.372237 0.000000 21 C 3.573974 4.710189 5.020789 4.315223 3.032811 22 C 4.543082 5.719006 6.148550 5.548691 4.339052 23 C 6.518356 7.720968 8.326689 7.880965 6.728604 24 C 6.616138 7.709620 8.087181 7.476100 6.367569 25 C 7.924753 8.930270 9.189643 8.516232 7.485089 26 C 9.052909 10.096691 10.449192 9.843035 8.800665 27 C 10.281690 11.263315 11.526426 10.875524 9.889566 28 C 10.518548 11.397864 11.492044 10.748497 9.846390 29 C 9.571194 10.384528 10.364649 9.552034 8.694704 30 C 8.242066 9.111796 9.159026 8.366040 7.440694 31 C 11.881061 12.712919 12.746614 11.982656 11.132965 32 H 5.104170 5.365821 5.601001 5.486172 5.167070 33 H 4.366799 5.517675 6.410049 6.295226 5.282150 34 H 1.082382 2.134008 3.405471 3.893612 3.399226 35 H 3.403551 2.140200 1.089681 2.181065 3.382130 36 H 3.957119 4.872581 4.874436 3.933873 2.717569 37 H 7.383668 8.594346 9.277367 8.899336 7.759363 38 H 9.098602 10.211287 10.699803 10.181183 9.094721 39 H 11.163188 12.170214 12.493583 11.884083 10.885354 40 H 9.982319 10.697230 10.538275 9.662297 8.898111 41 H 7.575217 8.374634 8.308491 7.444278 6.561371 42 H 4.081697 5.037078 5.117865 4.195035 2.940397 43 H 4.486249 5.722354 6.183606 5.516277 4.196996 21 22 23 24 25 21 C 0.000000 22 C 1.382857 0.000000 23 C 3.806342 2.438672 0.000000 24 C 3.541505 2.237085 1.409038 0.000000 25 C 4.823477 3.622636 2.562758 1.475436 0.000000 26 C 6.044146 4.749875 3.027545 2.514491 1.405408 27 C 7.246550 6.011193 4.415832 3.787247 2.428399 28 C 7.444436 6.359339 5.233873 4.278969 2.803713 29 C 6.497827 5.573908 4.986473 3.768695 2.428302 30 C 5.128346 4.186629 3.809515 2.487501 1.405743 31 C 8.827600 7.776547 6.641200 5.711839 4.236603 32 H 6.654907 7.855729 9.897496 10.059579 11.404390 33 H 4.673000 5.288027 6.623651 7.232681 8.679192 34 H 3.890850 4.634620 6.315757 6.641001 8.012964 35 H 6.059601 7.149475 9.280687 9.008883 10.052716 36 H 1.084125 2.087819 4.470227 3.877332 4.938925 37 H 4.852757 3.501188 1.080827 2.241514 2.947391 38 H 6.226062 4.863617 2.719644 2.752021 2.170124 39 H 8.179757 6.897980 5.066709 4.661681 3.410786 40 H 6.978266 6.214587 5.931478 4.635714 3.411207 41 H 4.502696 3.801522 4.087588 2.680089 2.153272 42 H 2.699630 3.880362 6.086801 5.895626 7.090748 43 H 2.759072 3.453109 5.175680 5.352411 6.668338 26 27 28 29 30 26 C 0.000000 27 C 1.389119 0.000000 28 C 2.416818 1.404864 0.000000 29 C 2.797931 2.434446 1.405890 0.000000 30 C 2.423008 2.797378 2.416484 1.388066 0.000000 31 C 3.726322 2.457076 1.432890 2.458760 3.726421 32 H 12.537063 13.789794 14.016993 13.019652 11.689825 33 H 9.526874 10.880774 11.446640 10.758978 9.389254 34 H 9.026764 10.309992 10.686348 9.852157 8.503603 35 H 11.310002 12.343235 12.255921 11.110503 9.957675 36 H 6.269565 7.345947 7.338303 6.243582 4.940330 37 H 2.890319 4.226757 5.279801 5.318532 4.328036 38 H 1.083695 2.131049 3.390702 3.881492 3.413293 39 H 2.149336 1.083829 2.161447 3.416463 3.881199 40 H 3.881897 3.416191 2.162103 1.083975 2.149168 41 H 3.402371 3.880555 3.400607 2.146102 1.083211 42 H 8.293258 9.446278 9.561959 8.544455 7.255664 43 H 7.675156 8.928543 9.293906 8.487323 7.160659 31 32 33 34 35 31 C 0.000000 32 H 15.378545 0.000000 33 H 12.867207 4.170719 0.000000 34 H 12.075428 5.333297 3.930525 0.000000 35 H 13.468470 6.238986 7.388845 4.268513 0.000000 36 H 8.659184 6.844482 5.454039 4.512188 5.861197 37 H 6.614404 10.734018 7.231901 7.074081 10.217757 38 H 4.586178 12.532530 9.252734 8.944877 11.588724 39 H 2.679800 14.668349 11.592183 11.123681 13.312664 40 H 2.681540 13.365063 11.390268 10.363379 11.226203 41 H 4.602001 10.953222 8.971455 7.950899 9.091907 42 H 10.887712 4.601883 3.840791 4.556675 6.154073 43 H 10.671128 5.142432 2.773889 4.549153 7.264920 36 37 38 39 40 36 H 0.000000 37 H 5.548114 0.000000 38 H 6.623435 2.217206 0.000000 39 H 8.345420 4.666053 2.451943 0.000000 40 H 6.567115 6.343239 4.965426 4.311638 0.000000 41 H 4.135787 4.815504 4.308560 4.964382 2.476946 42 H 2.683822 7.058815 8.463592 10.375360 8.884635 43 H 3.311599 6.003333 7.634448 9.746139 9.022346 41 42 43 41 H 0.000000 42 H 6.525866 0.000000 43 H 6.659641 1.780854 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): 0.3092264 0.0577937 0.0546096 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 2787.1562464616 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.05D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67606.chk" B after Tr= -0.028627 0.009146 -0.001401 Rot= 0.999999 -0.000097 0.000135 0.001166 Ang= -0.13 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= 37871427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2508. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1705 177. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2508. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 898 534. EnCoef did 5 forward-backward iterations Error on total polarization charges = 0.01037 SCF Done: E(RB3LYP) = -1754.75189340 A.U. after 11 cycles NFock= 11 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 0.000602062 -0.000499203 -0.000706020 2 9 0.000421668 0.000397770 0.000370902 3 9 -0.000083123 -0.000064769 0.000455266 4 8 0.000276754 -0.000598698 0.000475562 5 1 -0.000260651 0.000040003 0.000041540 6 7 0.000056783 0.000553895 0.000701576 7 7 0.000538284 -0.000695952 -0.000217086 8 7 -0.000575599 -0.000037727 0.001296693 9 7 0.000148465 0.000023303 0.000343347 10 7 0.000026750 -0.000551496 0.000012516 11 6 -0.000265857 0.000423255 -0.001125053 12 6 0.000136053 -0.000304257 -0.000267318 13 6 0.000254206 0.000020116 -0.000473877 14 6 0.000414313 0.001002441 -0.000920443 15 6 -0.000088458 -0.000780636 0.000212391 16 6 -0.000105310 0.000124546 0.000224650 17 6 -0.000370271 -0.000508479 -0.000100854 18 6 0.000014309 0.000745553 0.000001106 19 6 0.000013341 -0.001226500 -0.000035393 20 6 -0.000082137 0.000747659 -0.000344864 21 6 -0.000456122 0.000116164 0.000563931 22 6 -0.000461455 0.000407213 -0.000018084 23 6 -0.000524516 0.000168212 0.000270913 24 6 0.000408665 0.000020266 -0.000550552 25 6 0.000061564 -0.000270525 -0.000006391 26 6 -0.000081223 0.000192934 0.000168576 27 6 0.000115975 -0.000065717 -0.000470510 28 6 -0.000059118 -0.000407034 0.000370728 29 6 0.000051219 -0.000183846 -0.000182272 30 6 -0.000110942 0.000321884 0.000272084 31 6 -0.000001380 0.001087022 -0.000221961 32 1 0.000052954 0.000039687 -0.000099122 33 1 -0.000038511 -0.000079484 0.000060718 34 1 0.000059981 -0.000076935 -0.000249124 35 1 0.000074937 0.000048447 0.000032164 36 1 0.000053836 0.000102130 -0.000034988 37 1 -0.000052549 0.000051916 0.000063974 38 1 0.000016323 -0.000120592 -0.000049189 39 1 -0.000010637 -0.000038670 0.000059918 40 1 -0.000017657 0.000088463 0.000047988 41 1 0.000023184 -0.000039504 -0.000029136 42 1 -0.000089027 -0.000033320 0.000007984 43 1 -0.000087086 -0.000139536 0.000047709 ------------------------------------------------------------------- Cartesian Forces: Max 0.001296693 RMS 0.000380502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001138510 RMS 0.000250701 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= -1.82D-04 DEPred=-2.05D-04 R= 8.89D-01 TightC=F SS= 1.41D+00 RLast= 8.91D-02 DXNew= 4.2426D-01 2.6726D-01 Trust test= 8.89D-01 RLast= 8.91D-02 DXMaxT set to 2.67D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00231 0.00793 0.01014 0.01068 0.01079 Eigenvalues --- 0.01338 0.01374 0.01464 0.01494 0.01606 Eigenvalues --- 0.01649 0.01732 0.01758 0.01825 0.01958 Eigenvalues --- 0.02019 0.02021 0.02030 0.02082 0.02085 Eigenvalues --- 0.02093 0.02123 0.02129 0.02129 0.02162 Eigenvalues --- 0.02162 0.02165 0.02166 0.02233 0.02242 Eigenvalues --- 0.02253 0.02316 0.02402 0.02439 0.02450 Eigenvalues --- 0.02562 0.03541 0.04453 0.05458 0.06679 Eigenvalues --- 0.07265 0.08010 0.09457 0.12112 0.12915 Eigenvalues --- 0.15979 0.15992 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16010 0.16071 Eigenvalues --- 0.16175 0.17017 0.19346 0.22001 0.22075 Eigenvalues --- 0.22855 0.22972 0.23480 0.23551 0.23701 Eigenvalues --- 0.23802 0.23962 0.24624 0.24960 0.24976 Eigenvalues --- 0.24987 0.24997 0.24999 0.24999 0.25312 Eigenvalues --- 0.26092 0.26389 0.27279 0.27765 0.33192 Eigenvalues --- 0.33974 0.34355 0.34770 0.34990 0.35000 Eigenvalues --- 0.35128 0.35346 0.35385 0.35402 0.35540 Eigenvalues --- 0.35622 0.35805 0.35875 0.35935 0.36895 Eigenvalues --- 0.38676 0.40557 0.41129 0.41369 0.41894 Eigenvalues --- 0.42567 0.43515 0.43990 0.44776 0.44954 Eigenvalues --- 0.45551 0.45777 0.46085 0.46145 0.47667 Eigenvalues --- 0.47995 0.48634 0.50176 0.50394 0.51364 Eigenvalues --- 0.52463 0.52855 0.53221 0.54611 0.55190 Eigenvalues --- 0.58303 0.61868 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-9.79103056D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.83776 0.16224 Iteration 1 RMS(Cart)= 0.00945168 RMS(Int)= 0.00012985 Iteration 2 RMS(Cart)= 0.00013431 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37842 0.00029 -0.00038 0.00168 0.00130 3.37971 R2 3.19866 0.00038 -0.00043 0.00153 0.00111 3.19977 R3 2.56721 -0.00068 0.00023 -0.00124 -0.00101 2.56620 R4 2.61767 0.00018 -0.00013 0.00120 0.00107 2.61874 R5 1.83108 0.00024 -0.00027 0.00106 0.00079 1.83187 R6 2.67851 0.00051 -0.00017 0.00109 0.00092 2.67943 R7 2.57928 -0.00008 0.00008 -0.00036 -0.00028 2.57900 R8 2.50383 0.00008 0.00009 -0.00007 0.00002 2.50385 R9 2.57664 0.00051 -0.00010 0.00093 0.00084 2.57748 R10 2.50244 -0.00002 -0.00001 0.00003 0.00002 2.50246 R11 2.55382 0.00013 -0.00016 0.00053 0.00037 2.55418 R12 2.74128 -0.00033 0.00017 -0.00098 -0.00081 2.74047 R13 2.54545 -0.00020 -0.00011 0.00022 0.00011 2.54556 R14 2.53760 -0.00048 0.00011 -0.00115 -0.00104 2.53656 R15 2.19955 -0.00019 0.00006 -0.00027 -0.00021 2.19934 R16 2.04356 0.00012 -0.00007 0.00042 0.00035 2.04391 R17 2.04011 0.00010 -0.00008 0.00041 0.00032 2.04043 R18 2.94821 -0.00003 0.00015 -0.00043 -0.00028 2.94793 R19 2.05416 -0.00005 -0.00021 0.00056 0.00034 2.05450 R20 2.06353 0.00006 -0.00019 0.00060 0.00041 2.06395 R21 2.97247 -0.00060 0.00118 -0.00458 -0.00340 2.96906 R22 2.80612 0.00012 -0.00035 0.00152 0.00116 2.80729 R23 2.64864 0.00000 -0.00016 0.00046 0.00030 2.64894 R24 2.64260 0.00001 0.00069 -0.00154 -0.00085 2.64174 R25 2.62630 0.00007 -0.00012 0.00046 0.00033 2.62664 R26 2.04540 0.00008 -0.00003 0.00026 0.00024 2.04564 R27 2.64183 0.00021 0.00015 -0.00027 -0.00012 2.64171 R28 2.62549 -0.00059 0.00009 -0.00067 -0.00059 2.62490 R29 2.05920 -0.00004 -0.00002 -0.00000 -0.00002 2.05918 R30 2.59315 -0.00062 0.00003 -0.00070 -0.00068 2.59248 R31 2.61322 -0.00064 -0.00013 -0.00074 -0.00088 2.61234 R32 2.04870 0.00010 -0.00013 0.00028 0.00015 2.04885 R33 2.66270 -0.00008 0.00005 0.00007 0.00013 2.66282 R34 2.04247 0.00000 -0.00006 0.00017 0.00011 2.04257 R35 2.78817 -0.00002 0.00005 -0.00020 -0.00015 2.78802 R36 2.65584 -0.00012 0.00008 -0.00040 -0.00032 2.65552 R37 2.65647 0.00022 0.00008 0.00012 0.00020 2.65667 R38 2.62505 -0.00020 -0.00006 -0.00013 -0.00019 2.62487 R39 2.04789 0.00013 -0.00014 0.00060 0.00046 2.04834 R40 2.65481 0.00014 0.00008 -0.00002 0.00006 2.65487 R41 2.04814 0.00007 -0.00009 0.00037 0.00028 2.04842 R42 2.65675 -0.00004 0.00006 -0.00022 -0.00016 2.65659 R43 2.70777 -0.00001 -0.00012 0.00030 0.00019 2.70796 R44 2.62307 -0.00019 -0.00010 -0.00002 -0.00012 2.62295 R45 2.04842 0.00010 -0.00008 0.00038 0.00030 2.04872 R46 2.04697 0.00000 -0.00008 0.00021 0.00013 2.04710 A1 1.55194 -0.00048 -0.00012 -0.00072 -0.00083 1.55110 A2 1.91143 -0.00017 0.00062 -0.00235 -0.00172 1.90970 A3 1.78729 0.00070 -0.00030 0.00276 0.00246 1.78975 A4 1.78345 0.00073 -0.00032 0.00307 0.00275 1.78620 A5 1.91295 -0.00051 0.00024 -0.00187 -0.00163 1.91131 A6 2.11341 0.00022 0.00007 0.00040 0.00047 2.11388 A7 2.25655 0.00029 -0.00030 0.00147 0.00118 2.25773 A8 1.96426 -0.00032 -0.00034 -0.00012 -0.00046 1.96380 A9 2.01318 -0.00081 0.00033 -0.00342 -0.00309 2.01010 A10 2.14942 0.00039 -0.00015 0.00161 0.00146 2.15088 A11 2.12057 0.00041 -0.00019 0.00180 0.00160 2.12217 A12 1.92789 -0.00012 0.00005 -0.00052 -0.00048 1.92741 A13 2.21414 0.00008 0.00011 -0.00002 0.00009 2.21423 A14 2.14115 0.00005 -0.00015 0.00054 0.00039 2.14154 A15 1.96672 -0.00007 -0.00020 0.00019 -0.00001 1.96671 A16 1.87540 0.00010 0.00040 -0.00014 0.00026 1.87567 A17 1.90411 0.00002 -0.00052 0.00107 0.00055 1.90467 A18 1.91867 -0.00001 0.00060 -0.00165 -0.00105 1.91762 A19 1.88534 -0.00009 -0.00005 -0.00071 -0.00075 1.88458 A20 1.91336 0.00005 -0.00026 0.00131 0.00105 1.91441 A21 1.83153 -0.00023 -0.00069 0.00145 0.00076 1.83229 A22 1.95353 0.00032 -0.00026 0.00133 0.00106 1.95459 A23 1.95869 -0.00020 -0.00109 -0.00042 -0.00151 1.95718 A24 1.93377 0.00021 0.00089 -0.00089 0.00000 1.93378 A25 1.92200 0.00033 0.00028 0.00049 0.00078 1.92278 A26 1.86554 -0.00040 0.00086 -0.00190 -0.00104 1.86450 A27 2.09457 0.00084 -0.00131 0.00436 0.00305 2.09762 A28 2.13156 -0.00086 0.00165 -0.00503 -0.00338 2.12818 A29 2.05604 0.00003 -0.00030 0.00055 0.00025 2.05628 A30 2.07350 -0.00018 0.00021 -0.00091 -0.00070 2.07280 A31 2.13472 0.00024 -0.00028 0.00123 0.00095 2.13567 A32 2.07405 -0.00006 0.00011 -0.00055 -0.00044 2.07361 A33 2.06218 0.00004 -0.00016 0.00040 0.00024 2.06242 A34 2.08810 -0.00012 0.00023 -0.00102 -0.00079 2.08731 A35 2.13185 0.00008 -0.00006 0.00071 0.00065 2.13251 A36 2.07666 -0.00029 0.00025 -0.00111 -0.00086 2.07580 A37 2.06257 0.00022 -0.00017 0.00099 0.00082 2.06340 A38 2.14292 0.00007 -0.00008 0.00015 0.00007 2.14299 A39 2.06960 0.00050 -0.00038 0.00126 0.00087 2.07047 A40 2.04432 -0.00020 0.00082 -0.00235 -0.00154 2.04278 A41 2.08235 0.00034 -0.00117 0.00298 0.00181 2.08417 A42 2.15580 -0.00013 0.00030 -0.00046 -0.00016 2.15565 A43 2.23979 -0.00091 -0.00074 -0.00134 -0.00208 2.23771 A44 2.03472 0.00039 0.00059 0.00003 0.00062 2.03534 A45 2.00867 0.00051 0.00015 0.00131 0.00146 2.01013 A46 1.96085 0.00046 0.00037 0.00024 0.00061 1.96146 A47 2.19470 -0.00071 -0.00052 -0.00056 -0.00108 2.19361 A48 2.12661 0.00024 0.00010 0.00034 0.00044 2.12705 A49 1.95333 0.00006 0.00015 -0.00014 0.00002 1.95334 A50 2.09763 0.00006 -0.00030 0.00112 0.00082 2.09845 A51 2.23219 -0.00012 0.00015 -0.00097 -0.00081 2.23138 A52 1.99430 0.00029 -0.00006 0.00079 0.00073 1.99503 A53 2.10115 -0.00017 0.00014 -0.00067 -0.00053 2.10062 A54 2.18771 -0.00011 -0.00008 -0.00013 -0.00021 2.18750 A55 2.12162 0.00001 -0.00026 0.00069 0.00043 2.12205 A56 2.08345 0.00001 0.00011 -0.00030 -0.00019 2.08326 A57 2.07812 -0.00002 0.00015 -0.00039 -0.00024 2.07787 A58 2.10627 -0.00003 -0.00009 0.00011 0.00002 2.10629 A59 2.10842 -0.00002 0.00015 -0.00043 -0.00028 2.10814 A60 2.06848 0.00005 -0.00005 0.00031 0.00026 2.06875 A61 2.09032 0.00010 -0.00013 0.00061 0.00048 2.09079 A62 2.09813 -0.00004 -0.00012 0.00019 0.00008 2.09821 A63 2.09473 -0.00006 0.00025 -0.00081 -0.00056 2.09418 A64 2.09477 -0.00008 0.00029 -0.00094 -0.00065 2.09411 A65 2.09365 0.00025 -0.00007 0.00087 0.00080 2.09444 A66 2.09477 -0.00017 -0.00022 0.00007 -0.00014 2.09463 A67 2.08987 0.00002 -0.00022 0.00059 0.00037 2.09024 A68 2.09410 -0.00004 0.00027 -0.00085 -0.00058 2.09351 A69 2.09922 0.00003 -0.00005 0.00027 0.00021 2.09944 A70 2.10703 0.00001 0.00001 0.00002 0.00003 2.10706 A71 2.08095 -0.00006 0.00023 -0.00081 -0.00058 2.08036 A72 2.09521 0.00005 -0.00024 0.00079 0.00056 2.09576 A73 3.15530 -0.00114 -0.00329 -0.03823 -0.04152 3.11378 A74 3.14209 -0.00004 -0.00021 -0.00119 -0.00140 3.14069 D1 -0.01249 0.00025 0.00304 0.00337 0.00641 -0.00609 D2 3.08095 0.00017 0.00199 0.00367 0.00566 3.08660 D3 0.00735 -0.00025 -0.00322 -0.00308 -0.00630 0.00106 D4 3.13964 -0.00008 -0.00077 -0.00173 -0.00249 3.13714 D5 -2.92335 -0.00007 -0.00214 0.00510 0.00295 -2.92039 D6 -0.82484 0.00021 -0.00164 0.00565 0.00401 -0.82084 D7 1.27276 -0.00022 -0.00148 0.00384 0.00236 1.27512 D8 -0.00066 0.00020 0.00113 0.00271 0.00384 0.00319 D9 3.13720 -0.00004 -0.00015 -0.00105 -0.00120 3.13600 D10 -0.00309 -0.00008 -0.00029 -0.00108 -0.00137 -0.00446 D11 3.13944 -0.00009 -0.00002 -0.00237 -0.00240 3.13704 D12 -0.00566 0.00017 0.00118 0.00223 0.00341 -0.00225 D13 -3.12424 0.00013 0.00065 0.00237 0.00302 -3.12122 D14 0.00394 -0.00023 -0.00145 -0.00310 -0.00455 -0.00061 D15 -3.13398 0.00001 -0.00019 0.00059 0.00040 -3.13358 D16 0.00578 -0.00006 -0.00057 -0.00074 -0.00131 0.00446 D17 -3.13671 -0.00005 -0.00082 0.00049 -0.00033 -3.13704 D18 3.12191 -0.00003 0.00002 -0.00093 -0.00091 3.12100 D19 -0.02058 -0.00001 -0.00023 0.00031 0.00007 -0.02050 D20 1.79118 0.00007 0.00132 -0.00248 -0.00116 1.79003 D21 -0.32497 0.00006 0.00042 -0.00045 -0.00003 -0.32500 D22 -2.39810 -0.00008 0.00079 -0.00252 -0.00173 -2.39983 D23 -1.32240 0.00004 0.00067 -0.00225 -0.00158 -1.32398 D24 2.84463 0.00003 -0.00023 -0.00022 -0.00045 2.84418 D25 0.77150 -0.00011 0.00014 -0.00229 -0.00216 0.76934 D26 0.01435 -0.00018 -0.00199 -0.00270 -0.00470 0.00965 D27 -3.08124 -0.00007 -0.00096 -0.00296 -0.00393 -3.08517 D28 -0.00887 -0.00001 -0.00049 0.00034 -0.00015 -0.00902 D29 3.13927 0.00005 0.00057 0.00116 0.00173 3.14100 D30 1.13211 0.00011 -0.00120 -0.00253 -0.00373 1.12839 D31 -0.97945 -0.00025 -0.00095 -0.00451 -0.00546 -0.98491 D32 -3.03965 -0.00009 -0.00274 -0.00192 -0.00467 -3.04432 D33 -3.05974 0.00019 -0.00040 -0.00371 -0.00412 -3.06385 D34 1.11188 -0.00017 -0.00015 -0.00570 -0.00585 1.10603 D35 -0.94831 -0.00002 -0.00195 -0.00311 -0.00506 -0.95337 D36 -0.97258 0.00019 -0.00040 -0.00351 -0.00390 -0.97649 D37 -3.08415 -0.00017 -0.00014 -0.00549 -0.00564 -3.08979 D38 1.13884 -0.00001 -0.00194 -0.00290 -0.00484 1.13399 D39 -0.02489 -0.00031 -0.00295 0.00168 -0.00127 -0.02616 D40 -3.11686 -0.00037 -0.00395 0.00466 0.00071 -3.11615 D41 2.01286 -0.00026 -0.00341 0.00375 0.00035 2.01321 D42 -1.07911 -0.00032 -0.00441 0.00673 0.00233 -1.07678 D43 -2.17605 0.00001 -0.00202 0.00267 0.00065 -2.17540 D44 1.01516 -0.00005 -0.00302 0.00565 0.00263 1.01780 D45 0.13050 -0.00014 -0.00158 -0.00060 -0.00217 0.12832 D46 -3.01272 -0.00014 -0.00212 0.00076 -0.00136 -3.01408 D47 -1.90291 0.00006 -0.00024 -0.00245 -0.00269 -1.90559 D48 1.23706 0.00006 -0.00078 -0.00109 -0.00187 1.23519 D49 2.27846 -0.00014 -0.00200 -0.00051 -0.00250 2.27596 D50 -0.86476 -0.00014 -0.00254 0.00085 -0.00169 -0.86644 D51 -3.11246 0.00001 -0.00070 0.00186 0.00116 -3.11130 D52 -0.01753 -0.00012 0.00057 -0.00399 -0.00342 -0.02096 D53 -0.01837 0.00005 0.00031 -0.00116 -0.00085 -0.01922 D54 3.07655 -0.00009 0.00158 -0.00701 -0.00543 3.07113 D55 0.05117 -0.00025 0.00164 -0.00698 -0.00535 0.04583 D56 -3.13138 0.00002 0.00036 -0.00204 -0.00168 -3.13306 D57 -3.04185 -0.00033 0.00068 -0.00417 -0.00349 -3.04533 D58 0.05879 -0.00006 -0.00060 0.00077 0.00017 0.05896 D59 -3.13949 -0.00008 -0.00039 -0.00072 -0.00112 -3.14061 D60 -0.04725 0.00001 0.00002 0.00137 0.00139 -0.04586 D61 0.04713 0.00003 -0.00161 0.00487 0.00326 0.05039 D62 3.13936 0.00013 -0.00119 0.00696 0.00577 -3.13806 D63 -3.11671 0.00004 0.00034 0.00097 0.00131 -3.11540 D64 0.07237 0.00005 0.00009 0.00038 0.00046 0.07284 D65 0.07495 -0.00006 -0.00007 -0.00119 -0.00126 0.07369 D66 -3.01915 -0.00005 -0.00032 -0.00179 -0.00211 -3.02126 D67 -0.03483 0.00005 -0.00019 0.00075 0.00056 -0.03428 D68 3.05697 0.00004 0.00007 0.00140 0.00146 3.05843 D69 3.06806 0.00028 -0.00072 0.00437 0.00365 3.07171 D70 -0.03172 0.00002 0.00054 -0.00056 -0.00002 -0.03174 D71 0.06779 -0.00003 0.00030 -0.00187 -0.00157 0.06622 D72 -3.12623 -0.00012 -0.00084 -0.00155 -0.00239 -3.12862 D73 -3.07220 -0.00003 0.00084 -0.00321 -0.00237 -3.07457 D74 0.01696 -0.00012 -0.00031 -0.00289 -0.00319 0.01377 D75 -0.00096 0.00021 0.00288 0.00230 0.00519 0.00423 D76 3.13371 0.00014 0.00176 0.00144 0.00320 3.13691 D77 -3.13235 0.00002 0.00021 0.00080 0.00102 -3.13134 D78 0.00232 -0.00005 -0.00091 -0.00006 -0.00097 0.00134 D79 -3.08286 -0.00006 -0.00068 -0.00138 -0.00206 -3.08492 D80 0.05826 -0.00005 -0.00060 -0.00120 -0.00179 0.05647 D81 0.06605 0.00002 0.00051 -0.00047 0.00004 0.06609 D82 -3.07602 0.00003 0.00059 -0.00029 0.00031 -3.07571 D83 -3.13964 0.00000 -0.00001 0.00010 0.00009 -3.13956 D84 0.00667 0.00000 -0.00007 0.00026 0.00019 0.00685 D85 0.00242 -0.00001 -0.00009 -0.00008 -0.00017 0.00225 D86 -3.13446 -0.00001 -0.00015 0.00007 -0.00007 -3.13453 D87 3.13981 -0.00000 0.00001 -0.00014 -0.00014 3.13968 D88 -0.00041 -0.00001 0.00000 -0.00033 -0.00033 -0.00074 D89 -0.00224 0.00001 0.00009 0.00004 0.00012 -0.00212 D90 3.14072 0.00000 0.00008 -0.00016 -0.00007 3.14065 D91 -0.00084 0.00000 0.00003 0.00006 0.00008 -0.00076 D92 -3.14087 0.00000 0.00000 0.00011 0.00011 -3.14076 D93 3.13614 0.00000 0.00008 -0.00009 -0.00002 3.13613 D94 -0.00389 0.00000 0.00005 -0.00004 0.00001 -0.00388 D95 -0.00095 0.00000 0.00005 0.00001 0.00006 -0.00089 D96 3.14121 0.00000 0.00002 -0.00000 0.00002 3.14123 D97 3.13908 0.00000 0.00008 -0.00004 0.00003 3.13912 D98 -0.00194 0.00000 0.00005 -0.00005 -0.00000 -0.00195 D99 0.00113 -0.00001 -0.00006 -0.00005 -0.00011 0.00101 D100 -3.14104 -0.00000 -0.00003 -0.00001 -0.00003 -3.14108 D101 -3.14104 -0.00000 -0.00003 -0.00004 -0.00007 -3.14111 D102 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D103 0.00049 0.00000 -0.00001 0.00003 0.00002 0.00051 D104 3.14069 0.00001 -0.00001 0.00022 0.00021 3.14091 D105 -3.14053 -0.00000 -0.00004 -0.00001 -0.00006 -3.14058 D106 -0.00032 0.00000 -0.00004 0.00018 0.00014 -0.00018 Item Value Threshold Converged? Maximum Force 0.001139 0.000002 NO RMS Force 0.000251 0.000001 NO Maximum Displacement 0.083669 0.000006 NO RMS Displacement 0.009463 0.000004 NO Predicted change in Energy=-4.908193D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178887 5.332005 7.732080 2 9 0 -0.368334 7.457580 1.380904 3 9 0 2.924806 10.164233 4.798077 4 8 0 2.670402 5.919358 5.011027 5 1 0 1.721813 5.723084 4.974202 6 7 0 5.260660 6.051759 1.665715 7 7 0 4.960704 8.130582 2.527088 8 7 0 4.757220 7.180159 3.483976 9 7 0 1.853596 7.719290 8.753377 10 7 0 -0.055993 9.128625 16.006489 11 6 0 5.257742 7.401278 1.462423 12 6 0 4.938040 5.953030 2.947018 13 6 0 4.376409 7.546009 4.834603 14 6 0 2.858126 7.321035 5.113412 15 6 0 1.977967 8.109659 4.078068 16 6 0 1.159684 7.415964 3.175777 17 6 0 0.421219 8.141725 2.248457 18 6 0 0.426770 9.539395 2.221850 19 6 0 1.262997 10.224828 3.093818 20 6 0 2.023734 9.503311 3.978547 21 6 0 2.502923 7.836489 6.460632 22 6 0 2.170471 7.114954 7.591947 23 6 0 1.761303 5.491840 9.365222 24 6 0 1.630443 6.842497 9.744928 25 6 0 1.270766 7.318509 11.094268 26 6 0 1.097396 6.427604 12.167080 27 6 0 0.756339 6.896123 13.429437 28 6 0 0.583113 8.274433 13.639185 29 6 0 0.756095 9.174501 12.573237 30 6 0 1.096759 8.695865 11.315694 31 6 0 0.230820 8.762643 14.939568 32 1 0 5.487465 7.857676 0.509131 33 1 0 4.825197 5.043844 3.518427 34 1 0 1.117841 6.334711 3.144767 35 1 0 -0.261397 10.044662 1.544712 36 1 0 2.501757 8.913674 6.583803 37 1 0 1.622917 4.613686 9.980043 38 1 0 1.230987 5.360771 12.029461 39 1 0 0.625228 6.202256 14.251848 40 1 0 0.622748 10.238046 12.735835 41 1 0 1.230702 9.384801 10.490514 42 1 0 4.625668 8.595415 4.971026 43 1 0 4.943012 6.938094 5.543323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165461 0.000000 3 F 5.702210 5.463316 0.000000 4 O 2.826783 4.977734 4.257821 0.000000 5 H 2.822721 4.504329 4.604565 0.969381 0.000000 6 N 6.842233 5.808874 5.672773 4.232975 4.855671 7 N 6.531652 5.492296 3.665788 4.037938 4.719621 8 N 5.301873 5.547177 3.740227 2.876858 3.682056 9 N 2.616867 7.704467 4.771754 4.232271 4.276023 10 N 9.374159 14.724051 11.644147 11.774244 11.682023 11 C 7.284905 5.626948 4.919664 4.634976 5.258490 12 C 5.558365 5.733584 5.021331 3.066504 3.808735 13 C 4.257498 5.869279 2.993924 2.363806 3.223263 14 C 3.357831 4.935616 2.861409 1.417894 1.965715 15 C 4.594294 3.633872 2.374067 2.479375 2.562111 16 C 5.112881 2.357571 3.646985 2.808957 2.533014 17 C 6.407343 1.357975 4.105977 4.198753 3.869244 18 C 7.150851 2.381876 3.642465 5.090978 4.880246 19 C 6.803826 3.640464 2.381130 4.918694 4.900210 20 C 5.613633 4.081024 1.385777 3.785355 3.920791 21 C 2.827369 5.847335 2.891448 2.409314 2.699275 22 C 1.788467 6.718629 4.203908 2.887998 2.998531 23 C 1.693244 8.494046 6.636552 4.468585 4.397283 24 C 2.575642 8.621504 6.097593 4.933915 4.901149 25 C 4.009388 9.851671 7.104648 6.397064 6.340665 26 C 4.694591 10.933929 8.461917 7.344505 7.254223 27 C 6.077004 12.113928 9.480674 8.688345 8.590644 28 C 6.789571 12.322254 9.339169 9.184132 9.104283 29 C 6.342390 11.378948 8.132404 8.452665 8.401799 30 C 5.032777 10.118295 6.926557 7.066412 7.031547 31 C 8.216576 13.634498 10.586400 10.611869 10.524757 32 H 8.336467 5.933839 5.502952 5.653316 6.218799 33 H 4.984062 6.112928 5.609579 2.763607 3.494516 34 H 4.814009 2.565299 4.545745 2.462903 2.021312 35 H 8.151543 2.594468 4.555280 6.134242 5.862641 36 H 3.775068 6.117826 2.220741 3.386443 3.657731 37 H 2.424546 9.273510 7.704302 5.243389 5.128254 38 H 4.400776 10.970242 8.845066 7.186262 7.081587 39 H 6.758592 12.970127 10.505195 9.468662 9.354509 40 H 7.178326 11.732335 8.265163 9.083865 9.046312 41 H 4.993312 9.447544 5.990104 6.641296 6.639206 42 H 4.925444 6.254894 2.320352 3.314506 4.084442 43 H 3.874347 6.768013 3.877695 2.546747 3.489452 6 7 8 9 10 6 N 0.000000 7 N 2.270119 0.000000 8 N 2.198366 1.363944 0.000000 9 N 8.038887 6.970649 6.040553 0.000000 10 N 15.601016 14.417267 13.556433 7.631539 0.000000 11 C 1.364749 1.324246 2.094300 8.052785 15.580416 12 C 1.324979 2.217788 1.351616 6.807883 14.337871 13 C 3.613383 2.451071 1.450192 4.663840 12.122784 14 C 4.389743 3.430054 2.506285 3.796977 11.420096 15 C 4.564041 3.361948 2.990177 4.693226 12.143415 16 C 4.578138 3.921636 3.618405 5.628778 13.001471 17 C 5.303558 4.548041 4.609991 6.674139 13.801635 18 C 5.986600 4.757571 5.090359 6.928885 13.799205 19 C 5.952755 4.287200 4.651003 6.217486 13.026069 20 C 5.266886 3.552028 3.621267 5.100067 12.212168 21 C 5.812194 4.647574 3.791188 2.385799 9.966998 22 C 6.767561 5.871090 4.854992 1.347053 8.934010 23 C 8.475931 7.997449 6.812855 2.311798 7.786861 24 C 8.892549 8.052764 7.006445 1.342287 6.875871 25 C 10.316081 9.363315 8.372040 2.445422 5.400622 26 C 11.302774 10.524007 9.452880 3.727420 4.833930 27 C 12.624857 11.749969 10.723801 4.873101 3.505017 28 C 13.045448 11.944149 11.033987 5.078723 2.596580 29 C 12.207238 10.940457 10.129218 4.232431 3.528288 30 C 10.837503 9.617131 8.776796 2.844639 4.849709 31 C 14.451414 13.298156 12.418661 6.480042 1.163841 32 H 2.156493 2.103356 3.137194 9.010646 16.507978 33 H 2.153616 3.244852 2.137674 6.587347 14.016532 34 H 4.408016 4.286523 3.751657 5.823650 13.213922 35 H 6.815499 5.647929 6.095297 7.864185 14.492215 36 H 6.323741 4.807972 4.207270 2.560022 9.766027 37 H 9.188540 8.891339 7.655686 3.347043 7.715016 38 H 11.141049 10.577227 9.421773 4.084481 5.627592 39 H 13.413450 12.648509 11.574832 5.834678 3.479434 40 H 12.711521 11.290605 10.584962 4.870224 3.519756 41 H 10.258012 8.882687 8.147904 2.485873 5.669849 42 H 4.218825 2.510209 2.057079 4.770551 11.999321 43 H 3.990280 3.243457 2.081832 4.523185 11.801115 11 12 13 14 15 11 C 0.000000 12 C 2.098488 0.000000 13 C 3.488451 2.532980 0.000000 14 C 4.369704 3.300113 1.559978 0.000000 15 C 4.254447 3.833061 2.577318 1.571161 0.000000 16 C 4.441832 4.058138 3.621593 2.578400 1.401759 17 C 4.955609 5.067548 4.763040 3.849677 2.402492 18 C 5.337280 5.808566 5.138065 4.381066 2.809964 19 C 5.156730 5.636998 4.460912 3.880105 2.440055 20 C 4.605238 4.707624 3.177883 2.597394 1.397950 21 C 5.723681 4.671477 2.497659 1.485552 2.454957 22 C 6.869082 5.530359 3.557375 2.580402 3.657027 23 C 8.850156 7.176190 5.620045 4.756770 5.903721 24 C 9.059217 7.612025 5.669793 4.815303 5.817196 25 C 10.424743 9.038314 6.991436 6.187920 7.095993 26 C 11.525892 9.999265 8.109746 7.324795 8.308841 27 C 12.795594 11.325067 9.348713 8.588034 9.508583 28 C 13.072417 11.776109 9.614591 8.875441 9.663733 29 C 12.118553 10.978644 8.697420 7.968868 8.648396 30 C 10.773889 9.607982 7.354102 6.592486 7.314602 31 C 14.448415 13.186095 10.989833 10.272989 11.020485 32 H 1.081590 3.142106 4.476749 5.329241 5.011724 33 H 3.157807 1.079751 2.862615 3.405723 4.221273 34 H 4.594195 3.844309 3.865366 2.806598 2.182043 35 H 6.120061 6.763288 6.210949 5.466735 3.895752 36 H 6.009270 5.284609 2.905947 2.196713 2.683190 37 H 9.671218 7.889697 6.531140 5.704347 6.868857 38 H 11.490897 9.827705 8.150763 7.370343 8.446243 39 H 13.655301 12.102134 10.225534 9.473569 10.439056 40 H 12.514800 11.524063 9.152403 8.462103 9.017958 41 H 10.082551 9.078862 6.727998 5.985053 6.580567 42 H 3.759757 3.343110 1.087196 2.183695 2.836134 43 H 4.119143 2.776901 1.092193 2.162919 3.508708 16 17 18 19 20 16 C 0.000000 17 C 1.389957 0.000000 18 C 2.440512 1.397934 0.000000 19 C 2.811959 2.400531 1.389037 0.000000 20 C 2.397507 2.723083 2.374359 1.371879 0.000000 21 C 3.573711 4.708405 5.017726 4.310107 3.027981 22 C 4.540359 5.715508 6.144620 5.543284 4.333872 23 C 6.509488 7.711424 8.318139 7.872738 6.721387 24 C 6.610916 7.703719 8.082003 7.470772 6.362842 25 C 7.919870 8.924560 9.185012 8.511989 7.481565 26 C 9.045677 10.088335 10.442250 9.837196 8.796031 27 C 10.274749 11.255138 11.519787 10.870235 9.885497 28 C 10.514386 11.392651 11.488260 10.745746 9.844464 29 C 9.569095 10.381707 10.363050 9.550891 8.693890 30 C 8.240167 9.109238 9.157424 8.364485 7.439421 31 C 11.876999 12.707717 12.742923 11.980199 11.131358 32 H 5.102528 5.364027 5.601091 5.489093 5.171304 33 H 4.379538 5.532153 6.421624 6.301759 5.286469 34 H 1.082506 2.133999 3.405782 3.893158 3.399391 35 H 3.404395 2.140653 1.089672 2.180818 3.382076 36 H 3.957138 4.870295 4.870701 3.928568 2.713584 37 H 7.373288 8.583038 9.267304 8.890138 7.751583 38 H 9.089369 10.200856 10.690973 10.173780 9.088802 39 H 11.155182 12.160779 12.485861 11.878109 10.880878 40 H 9.982342 10.696741 10.538994 9.663259 8.899027 41 H 7.575403 8.374485 8.309092 7.444313 6.561148 42 H 4.077631 5.029474 5.106840 4.181681 2.929053 43 H 4.488564 5.722891 6.180242 5.508648 4.189397 21 22 23 24 25 21 C 0.000000 22 C 1.382393 0.000000 23 C 3.805788 2.438528 0.000000 24 C 3.540598 2.236334 1.409105 0.000000 25 C 4.822561 3.621761 2.562606 1.475356 0.000000 26 C 6.043509 4.749293 3.027678 2.514577 1.405239 27 C 7.245625 6.010320 4.415859 3.787155 2.428180 28 C 7.443728 6.358709 5.234283 4.279320 2.804150 29 C 6.496585 5.572741 4.986361 3.768562 2.428361 30 C 5.127129 4.185502 3.809428 2.487388 1.405851 31 C 8.826809 7.775902 6.641827 5.712284 4.237138 32 H 6.657950 7.856231 9.895039 10.060176 11.406856 33 H 4.674227 5.284944 6.616129 7.225713 8.671878 34 H 3.894708 4.636186 6.310193 6.639483 8.011605 35 H 6.056713 7.146064 9.272534 9.004247 10.048555 36 H 1.084205 2.088420 4.471410 3.878359 4.940059 37 H 4.852537 3.501308 1.080883 2.241191 2.946452 38 H 6.225661 4.863262 2.719666 2.752122 2.170002 39 H 8.179211 6.897469 5.066999 4.661834 3.410726 40 H 6.977155 6.213592 5.931594 4.635808 3.411504 41 H 4.500640 3.799613 4.086926 2.679365 2.153064 42 H 2.702026 3.884454 6.094729 5.902053 7.097883 43 H 2.757282 3.451829 5.178980 5.351237 6.666566 26 27 28 29 30 26 C 0.000000 27 C 1.389019 0.000000 28 C 2.417097 1.404899 0.000000 29 C 2.797659 2.433945 1.405807 0.000000 30 C 2.422781 2.796939 2.416619 1.388005 0.000000 31 C 3.726936 2.457756 1.432988 2.458671 3.726496 32 H 12.538962 13.792840 14.022292 13.025457 11.694557 33 H 9.518955 10.872657 11.439482 10.752186 9.382745 34 H 9.022814 10.306323 10.685564 9.853492 8.505266 35 H 11.303280 12.336765 12.252477 11.109493 9.956703 36 H 6.271025 7.347087 7.339498 6.244091 4.940875 37 H 2.889568 4.225967 5.279354 5.317619 4.327238 38 H 1.083936 2.131321 3.391221 3.881462 3.413258 39 H 2.149415 1.083975 2.161260 3.416007 3.880905 40 H 3.881783 3.415754 2.161802 1.084134 2.149373 41 H 3.402008 3.880181 3.400944 2.146442 1.083280 42 H 8.302487 9.455370 9.569862 8.550002 7.260723 43 H 7.676165 8.928650 9.291798 8.482421 7.155675 31 32 33 34 35 31 C 0.000000 32 H 15.384693 0.000000 33 H 12.860025 4.172781 0.000000 34 H 12.074725 5.325374 3.943406 0.000000 35 H 13.465067 6.237367 7.401161 4.269217 0.000000 36 H 8.660183 6.850637 5.456235 4.515888 5.857183 37 H 6.614278 10.731093 7.224411 7.066684 10.207887 38 H 4.587133 12.532763 9.244269 8.938633 11.579984 39 H 2.680316 14.671197 11.583955 11.118789 13.304943 40 H 2.680832 13.372505 11.384240 10.366760 11.227659 41 H 4.602274 10.958108 8.965172 7.954608 9.093357 42 H 10.895618 4.603853 3.842332 4.555311 6.141934 43 H 10.668793 5.146372 2.775297 4.555116 7.261235 36 37 38 39 40 36 H 0.000000 37 H 5.549477 0.000000 38 H 6.625192 2.216272 0.000000 39 H 8.346979 4.665540 2.452355 0.000000 40 H 6.567505 6.342566 4.965554 4.311137 0.000000 41 H 4.135206 4.814348 4.308268 4.964154 2.477721 42 H 2.685766 7.068305 8.473977 10.385778 8.888973 43 H 3.308360 6.009192 7.637871 9.747981 9.015907 41 42 43 41 H 0.000000 42 H 6.527914 0.000000 43 H 6.651490 1.781837 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): 0.3096963 0.0578066 0.0546164 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 2787.6965400119 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67606.chk" B after Tr= 0.003429 0.000147 -0.001752 Rot= 1.000000 -0.000093 -0.000025 -0.000125 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37679808. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3034. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1749 548. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 458. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3014 855. Error on total polarization charges = 0.01037 SCF Done: E(RB3LYP) = -1754.75188841 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000006137 -0.000223281 -0.000207930 2 9 0.000172524 0.000100817 0.000188614 3 9 -0.000218395 0.000287740 -0.000023872 4 8 -0.000128373 -0.000353609 0.000178033 5 1 0.000115060 -0.000008840 -0.000048832 6 7 -0.000159841 -0.000316801 0.000155568 7 7 -0.000158953 0.000309321 0.000000746 8 7 0.000016903 -0.000014068 0.000013102 9 7 -0.000004220 0.000018295 -0.000168395 10 7 -0.000003559 0.001062685 -0.000273094 11 6 0.000080695 -0.000095160 0.000501735 12 6 0.000108907 -0.000058948 -0.000494907 13 6 0.000308169 0.000014709 -0.000106898 14 6 0.000299863 0.000647644 -0.000455265 15 6 -0.000175179 -0.000778873 -0.000157439 16 6 0.000074022 0.000194954 0.000103002 17 6 -0.000145915 -0.000452335 -0.000117629 18 6 0.000124105 0.000616442 0.000058914 19 6 0.000157868 -0.000579111 0.000098086 20 6 -0.000336480 0.000759273 -0.000100140 21 6 -0.000165030 0.000056323 0.000297233 22 6 -0.000038348 0.000259135 0.000134871 23 6 -0.000007652 0.000145864 0.000194545 24 6 0.000063336 -0.000224298 -0.000195844 25 6 0.000007927 -0.000026945 0.000041600 26 6 -0.000042384 0.000040780 0.000141855 27 6 -0.000012115 -0.000243054 0.000154940 28 6 0.000003606 0.001349460 -0.000424115 29 6 0.000083811 -0.000169685 -0.000263623 30 6 -0.000048270 0.000296284 0.000084743 31 6 0.000007292 -0.002271430 0.000616602 32 1 -0.000027817 -0.000018264 0.000075497 33 1 0.000022215 0.000020013 -0.000025534 34 1 -0.000012513 -0.000041434 -0.000028119 35 1 0.000027087 -0.000005227 0.000059742 36 1 0.000057951 -0.000055446 0.000015589 37 1 -0.000003809 0.000044728 -0.000011881 38 1 -0.000021290 0.000038918 0.000047837 39 1 0.000005885 -0.000004875 -0.000023569 40 1 0.000011259 0.000003901 -0.000031666 41 1 -0.000005077 -0.000037114 0.000034354 42 1 -0.000011785 -0.000251556 0.000060418 43 1 -0.000027615 -0.000036930 -0.000098874 ------------------------------------------------------------------- Cartesian Forces: Max 0.002271430 RMS 0.000330491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002406572 RMS 0.000219140 Search for a local minimum. Step number 6 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= 4.98D-06 DEPred=-4.91D-05 R=-1.02D-01 Trust test=-1.02D-01 RLast= 5.09D-02 DXMaxT set to 1.34D-01 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00230 0.00832 0.01025 0.01053 0.01080 Eigenvalues --- 0.01258 0.01376 0.01491 0.01579 0.01617 Eigenvalues --- 0.01650 0.01733 0.01758 0.01906 0.01966 Eigenvalues --- 0.02020 0.02021 0.02034 0.02081 0.02085 Eigenvalues --- 0.02093 0.02129 0.02129 0.02151 0.02161 Eigenvalues --- 0.02162 0.02166 0.02194 0.02240 0.02243 Eigenvalues --- 0.02266 0.02400 0.02403 0.02450 0.02485 Eigenvalues --- 0.03345 0.04406 0.05372 0.05829 0.07073 Eigenvalues --- 0.07278 0.07960 0.09399 0.11637 0.12908 Eigenvalues --- 0.15632 0.15990 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16014 0.16030 Eigenvalues --- 0.16176 0.17114 0.19671 0.21400 0.22090 Eigenvalues --- 0.22278 0.22970 0.23357 0.23491 0.23636 Eigenvalues --- 0.23703 0.23927 0.24424 0.24886 0.24978 Eigenvalues --- 0.24985 0.24997 0.24999 0.25132 0.25663 Eigenvalues --- 0.26078 0.26358 0.27161 0.28008 0.31894 Eigenvalues --- 0.33207 0.34353 0.34802 0.34996 0.35009 Eigenvalues --- 0.35150 0.35336 0.35382 0.35398 0.35537 Eigenvalues --- 0.35616 0.35813 0.35874 0.35929 0.36401 Eigenvalues --- 0.38707 0.40546 0.41131 0.41553 0.41881 Eigenvalues --- 0.42328 0.43284 0.43530 0.44767 0.44855 Eigenvalues --- 0.45169 0.45776 0.46086 0.46142 0.47598 Eigenvalues --- 0.47866 0.48717 0.50153 0.50501 0.52007 Eigenvalues --- 0.52493 0.52721 0.53290 0.54742 0.55052 Eigenvalues --- 0.58293 0.62039 1.25542 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-9.34276995D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.52205 0.44997 0.02798 Iteration 1 RMS(Cart)= 0.00664612 RMS(Int)= 0.00007429 Iteration 2 RMS(Cart)= 0.00007649 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37971 0.00016 -0.00069 0.00128 0.00060 3.38031 R2 3.19977 0.00011 -0.00060 0.00095 0.00035 3.20012 R3 2.56620 -0.00027 0.00052 -0.00095 -0.00043 2.56577 R4 2.61874 -0.00002 -0.00053 0.00113 0.00059 2.61933 R5 1.83187 -0.00011 -0.00042 0.00063 0.00021 1.83208 R6 2.67943 0.00035 -0.00047 0.00099 0.00052 2.67995 R7 2.57900 0.00010 0.00015 -0.00019 -0.00005 2.57896 R8 2.50385 -0.00048 0.00001 -0.00022 -0.00022 2.50363 R9 2.57748 -0.00019 -0.00042 0.00059 0.00018 2.57766 R10 2.50246 -0.00008 -0.00001 -0.00002 -0.00003 2.50243 R11 2.55418 0.00022 -0.00020 0.00045 0.00024 2.55443 R12 2.74047 -0.00020 0.00042 -0.00085 -0.00044 2.74003 R13 2.54556 -0.00018 -0.00007 0.00007 0.00000 2.54556 R14 2.53656 0.00001 0.00052 -0.00096 -0.00045 2.53611 R15 2.19934 0.00008 0.00011 -0.00016 -0.00005 2.19929 R16 2.04391 -0.00008 -0.00018 0.00023 0.00005 2.04396 R17 2.04043 -0.00003 -0.00017 0.00025 0.00008 2.04051 R18 2.94793 0.00008 0.00016 -0.00014 0.00002 2.94795 R19 2.05450 -0.00024 -0.00020 0.00013 -0.00007 2.05443 R20 2.06395 -0.00006 -0.00023 0.00031 0.00008 2.06402 R21 2.96906 0.00018 0.00183 -0.00272 -0.00089 2.96817 R22 2.80729 0.00020 -0.00062 0.00134 0.00073 2.80801 R23 2.64894 -0.00015 -0.00017 0.00018 0.00001 2.64895 R24 2.64174 0.00077 0.00053 -0.00015 0.00038 2.64212 R25 2.62664 -0.00006 -0.00018 0.00025 0.00007 2.62671 R26 2.04564 0.00004 -0.00012 0.00025 0.00014 2.04578 R27 2.64171 0.00029 0.00008 -0.00000 0.00008 2.64179 R28 2.62490 -0.00036 0.00030 -0.00060 -0.00031 2.62459 R29 2.05918 -0.00006 0.00001 -0.00005 -0.00004 2.05914 R30 2.59248 -0.00048 0.00033 -0.00079 -0.00046 2.59202 R31 2.61234 -0.00016 0.00040 -0.00088 -0.00048 2.61186 R32 2.04885 -0.00005 -0.00010 -0.00000 -0.00010 2.04875 R33 2.66282 -0.00015 -0.00005 0.00012 0.00007 2.66289 R34 2.04257 -0.00004 -0.00006 0.00006 -0.00000 2.04257 R35 2.78802 0.00011 0.00008 -0.00003 0.00005 2.78806 R36 2.65552 0.00009 0.00017 -0.00021 -0.00004 2.65547 R37 2.65667 0.00014 -0.00008 0.00025 0.00017 2.65684 R38 2.62487 -0.00018 0.00008 -0.00026 -0.00018 2.62468 R39 2.04834 -0.00005 -0.00024 0.00035 0.00011 2.04845 R40 2.65487 0.00005 -0.00002 0.00007 0.00005 2.65493 R41 2.04842 -0.00002 -0.00015 0.00022 0.00008 2.04849 R42 2.65659 0.00011 0.00009 -0.00006 0.00003 2.65662 R43 2.70796 -0.00010 -0.00011 0.00010 -0.00001 2.70794 R44 2.62295 -0.00016 0.00004 -0.00019 -0.00015 2.62280 R45 2.04872 -0.00000 -0.00016 0.00025 0.00010 2.04881 R46 2.04710 -0.00005 -0.00008 0.00007 -0.00000 2.04710 A1 1.55110 -0.00013 0.00038 -0.00080 -0.00042 1.55068 A2 1.90970 0.00007 0.00093 -0.00138 -0.00045 1.90926 A3 1.78975 -0.00022 -0.00123 0.00175 0.00052 1.79027 A4 1.78620 -0.00036 -0.00137 0.00186 0.00050 1.78670 A5 1.91131 0.00015 0.00082 -0.00117 -0.00035 1.91097 A6 2.11388 -0.00016 -0.00021 0.00016 -0.00005 2.11383 A7 2.25773 0.00001 -0.00061 0.00101 0.00039 2.25812 A8 1.96380 -0.00008 0.00016 -0.00044 -0.00028 1.96352 A9 2.01010 0.00036 0.00153 -0.00211 -0.00057 2.00953 A10 2.15088 -0.00016 -0.00072 0.00102 0.00030 2.15118 A11 2.12217 -0.00020 -0.00080 0.00106 0.00026 2.12244 A12 1.92741 0.00007 0.00024 -0.00034 -0.00010 1.92731 A13 2.21423 -0.00005 -0.00002 -0.00001 -0.00004 2.21420 A14 2.14154 -0.00002 -0.00021 0.00035 0.00014 2.14168 A15 1.96671 -0.00019 -0.00003 -0.00027 -0.00030 1.96641 A16 1.87567 0.00012 -0.00006 0.00062 0.00056 1.87623 A17 1.90467 -0.00002 -0.00035 0.00017 -0.00018 1.90448 A18 1.91762 0.00009 0.00060 -0.00066 -0.00006 1.91757 A19 1.88458 0.00003 0.00035 -0.00073 -0.00038 1.88421 A20 1.91441 -0.00003 -0.00055 0.00093 0.00038 1.91479 A21 1.83229 -0.00033 -0.00048 -0.00010 -0.00058 1.83170 A22 1.95459 -0.00003 -0.00055 0.00027 -0.00029 1.95431 A23 1.95718 0.00003 0.00053 -0.00199 -0.00146 1.95572 A24 1.93378 0.00044 0.00015 0.00102 0.00117 1.93495 A25 1.92278 0.00011 -0.00032 0.00107 0.00075 1.92353 A26 1.86450 -0.00021 0.00064 -0.00021 0.00044 1.86494 A27 2.09762 -0.00029 -0.00168 0.00183 0.00015 2.09777 A28 2.12818 0.00047 0.00190 -0.00179 0.00011 2.12829 A29 2.05628 -0.00018 -0.00017 -0.00007 -0.00025 2.05604 A30 2.07280 0.00009 0.00037 -0.00044 -0.00006 2.07274 A31 2.13567 -0.00002 -0.00050 0.00070 0.00020 2.13587 A32 2.07361 -0.00007 0.00023 -0.00043 -0.00020 2.07341 A33 2.06242 -0.00005 -0.00014 0.00013 -0.00002 2.06241 A34 2.08731 0.00006 0.00042 -0.00063 -0.00021 2.08710 A35 2.13251 -0.00001 -0.00032 0.00059 0.00027 2.13278 A36 2.07580 -0.00010 0.00045 -0.00077 -0.00031 2.07549 A37 2.06340 0.00007 -0.00042 0.00075 0.00032 2.06372 A38 2.14299 0.00003 -0.00005 0.00004 -0.00001 2.14298 A39 2.07047 0.00029 -0.00048 0.00079 0.00031 2.07079 A40 2.04278 0.00047 0.00088 -0.00068 0.00020 2.04298 A41 2.08417 -0.00038 -0.00107 0.00075 -0.00032 2.08385 A42 2.15565 -0.00009 0.00013 -0.00001 0.00012 2.15577 A43 2.23771 -0.00015 0.00087 -0.00202 -0.00115 2.23656 A44 2.03534 0.00008 -0.00020 0.00072 0.00052 2.03586 A45 2.01013 0.00007 -0.00067 0.00130 0.00063 2.01076 A46 1.96146 0.00010 -0.00023 0.00056 0.00033 1.96179 A47 2.19361 -0.00014 0.00043 -0.00097 -0.00054 2.19307 A48 2.12705 0.00003 -0.00019 0.00039 0.00020 2.12725 A49 1.95334 0.00003 0.00002 0.00004 0.00006 1.95341 A50 2.09845 0.00000 -0.00044 0.00075 0.00031 2.09876 A51 2.23138 -0.00003 0.00041 -0.00078 -0.00037 2.23101 A52 1.99503 0.00007 -0.00036 0.00067 0.00031 1.99534 A53 2.10062 0.00001 0.00028 -0.00039 -0.00011 2.10051 A54 2.18750 -0.00008 0.00009 -0.00029 -0.00021 2.18729 A55 2.12205 -0.00006 -0.00025 0.00031 0.00006 2.12211 A56 2.08326 0.00005 0.00011 -0.00012 -0.00001 2.08325 A57 2.07787 0.00001 0.00014 -0.00019 -0.00005 2.07783 A58 2.10629 0.00006 -0.00003 0.00011 0.00009 2.10638 A59 2.10814 0.00001 0.00016 -0.00019 -0.00003 2.10810 A60 2.06875 -0.00008 -0.00013 0.00008 -0.00006 2.06869 A61 2.09079 -0.00009 -0.00025 0.00028 0.00003 2.09082 A62 2.09821 0.00002 -0.00006 0.00010 0.00005 2.09826 A63 2.09418 0.00006 0.00031 -0.00038 -0.00007 2.09411 A64 2.09411 0.00006 0.00036 -0.00049 -0.00013 2.09399 A65 2.09444 -0.00052 -0.00039 -0.00003 -0.00042 2.09403 A66 2.09463 0.00046 0.00003 0.00051 0.00054 2.09517 A67 2.09024 0.00002 -0.00021 0.00037 0.00016 2.09039 A68 2.09351 0.00002 0.00033 -0.00046 -0.00014 2.09337 A69 2.09944 -0.00005 -0.00011 0.00009 -0.00002 2.09942 A70 2.10706 -0.00007 -0.00001 -0.00009 -0.00010 2.10696 A71 2.08036 0.00003 0.00032 -0.00047 -0.00015 2.08022 A72 2.09576 0.00004 -0.00031 0.00055 0.00024 2.09601 A73 3.11378 0.00241 0.01928 0.01436 0.03364 3.14741 A74 3.14069 0.00004 0.00063 -0.00025 0.00039 3.14107 D1 -0.00609 -0.00003 -0.00254 0.00424 0.00170 -0.00438 D2 3.08660 -0.00002 -0.00236 0.00386 0.00150 3.08810 D3 0.00106 0.00002 0.00246 -0.00419 -0.00173 -0.00068 D4 3.13714 0.00000 0.00106 -0.00178 -0.00072 3.13642 D5 -2.92039 -0.00009 -0.00178 0.00370 0.00192 -2.91847 D6 -0.82084 0.00022 -0.00220 0.00502 0.00282 -0.81802 D7 1.27512 -0.00004 -0.00138 0.00354 0.00216 1.27728 D8 0.00319 -0.00008 -0.00164 0.00185 0.00021 0.00340 D9 3.13600 0.00001 0.00055 -0.00082 -0.00027 3.13573 D10 -0.00446 0.00004 0.00060 -0.00053 0.00008 -0.00438 D11 3.13704 0.00004 0.00114 -0.00148 -0.00033 3.13671 D12 -0.00225 -0.00005 -0.00143 0.00184 0.00042 -0.00184 D13 -3.12122 -0.00004 -0.00133 0.00183 0.00050 -3.12072 D14 -0.00061 0.00009 0.00192 -0.00231 -0.00039 -0.00100 D15 -3.13358 -0.00001 -0.00022 0.00030 0.00008 -3.13350 D16 0.00446 0.00001 0.00053 -0.00085 -0.00032 0.00414 D17 -3.13704 0.00001 0.00002 0.00005 0.00007 -3.13698 D18 3.12100 -0.00001 0.00044 -0.00086 -0.00042 3.12058 D19 -0.02050 -0.00000 -0.00008 0.00004 -0.00003 -0.02054 D20 1.79003 0.00005 0.00078 -0.00085 -0.00006 1.78996 D21 -0.32500 -0.00001 0.00009 -0.00027 -0.00019 -0.32518 D22 -2.39983 -0.00004 0.00096 -0.00182 -0.00086 -2.40069 D23 -1.32398 0.00007 0.00087 -0.00082 0.00005 -1.32393 D24 2.84418 0.00000 0.00018 -0.00025 -0.00007 2.84411 D25 0.76934 -0.00002 0.00105 -0.00180 -0.00075 0.76860 D26 0.00965 0.00003 0.00190 -0.00309 -0.00119 0.00846 D27 -3.08517 0.00002 0.00171 -0.00268 -0.00097 -3.08614 D28 -0.00902 -0.00001 -0.00001 -0.00013 -0.00015 -0.00916 D29 3.14100 -0.00001 -0.00073 0.00122 0.00049 3.14149 D30 1.12839 -0.00003 0.00158 -0.00248 -0.00090 1.12748 D31 -0.98491 -0.00004 0.00245 -0.00329 -0.00084 -0.98576 D32 -3.04432 -0.00013 0.00176 -0.00434 -0.00258 -3.04690 D33 -3.06385 0.00006 0.00190 -0.00233 -0.00043 -3.06429 D34 1.10603 0.00005 0.00277 -0.00314 -0.00037 1.10566 D35 -0.95337 -0.00004 0.00208 -0.00419 -0.00211 -0.95548 D36 -0.97649 0.00009 0.00180 -0.00203 -0.00023 -0.97672 D37 -3.08979 0.00008 0.00267 -0.00284 -0.00017 -3.08995 D38 1.13399 -0.00001 0.00198 -0.00389 -0.00191 1.13209 D39 -0.02616 -0.00013 0.00010 -0.00745 -0.00735 -0.03351 D40 -3.11615 -0.00021 -0.00102 -0.00657 -0.00759 -3.12374 D41 2.01321 -0.00027 -0.00075 -0.00675 -0.00750 2.00571 D42 -1.07678 -0.00035 -0.00187 -0.00587 -0.00774 -1.08452 D43 -2.17540 -0.00001 -0.00066 -0.00499 -0.00565 -2.18105 D44 1.01780 -0.00009 -0.00178 -0.00411 -0.00589 1.01191 D45 0.12832 -0.00008 0.00077 -0.00234 -0.00157 0.12676 D46 -3.01408 -0.00009 0.00028 -0.00203 -0.00174 -3.01582 D47 -1.90559 0.00024 0.00124 -0.00167 -0.00043 -1.90602 D48 1.23519 0.00022 0.00076 -0.00136 -0.00060 1.23459 D49 2.27596 -0.00023 0.00085 -0.00339 -0.00254 2.27342 D50 -0.86644 -0.00025 0.00037 -0.00308 -0.00271 -0.86916 D51 -3.11130 -0.00002 -0.00067 0.00072 0.00004 -3.11126 D52 -0.02096 -0.00005 0.00173 -0.00312 -0.00139 -0.02234 D53 -0.01922 0.00007 0.00046 -0.00018 0.00028 -0.01894 D54 3.07113 0.00005 0.00287 -0.00402 -0.00115 3.06998 D55 0.04583 -0.00009 0.00284 -0.00384 -0.00101 0.04482 D56 -3.13306 -0.00001 0.00087 -0.00160 -0.00074 -3.13380 D57 -3.04533 -0.00016 0.00179 -0.00304 -0.00125 -3.04659 D58 0.05896 -0.00008 -0.00019 -0.00080 -0.00098 0.05798 D59 -3.14061 -0.00002 0.00047 -0.00094 -0.00047 -3.14108 D60 -0.04586 -0.00001 -0.00066 0.00133 0.00067 -0.04519 D61 0.05039 0.00000 -0.00184 0.00273 0.00090 0.05128 D62 -3.13806 0.00001 -0.00296 0.00500 0.00204 -3.13602 D63 -3.11540 -0.00003 -0.00057 0.00076 0.00019 -3.11521 D64 0.07284 0.00002 -0.00021 0.00030 0.00010 0.07293 D65 0.07369 -0.00004 0.00059 -0.00156 -0.00097 0.07272 D66 -3.02126 0.00001 0.00095 -0.00202 -0.00107 -3.02233 D67 -0.03428 0.00004 -0.00030 0.00059 0.00029 -0.03399 D68 3.05843 -0.00002 -0.00069 0.00109 0.00040 3.05883 D69 3.07171 0.00013 -0.00187 0.00285 0.00098 3.07270 D70 -0.03174 0.00003 0.00010 0.00059 0.00070 -0.03105 D71 0.06622 -0.00002 0.00080 -0.00180 -0.00100 0.06522 D72 -3.12862 -0.00001 0.00100 -0.00222 -0.00123 -3.12985 D73 -3.07457 -0.00001 0.00128 -0.00211 -0.00083 -3.07540 D74 0.01377 -0.00000 0.00147 -0.00253 -0.00105 0.01272 D75 0.00423 -0.00001 -0.00198 0.00347 0.00149 0.00572 D76 3.13691 -0.00001 -0.00123 0.00204 0.00081 3.13772 D77 -3.13134 0.00001 -0.00045 0.00083 0.00038 -3.13096 D78 0.00134 0.00000 0.00031 -0.00060 -0.00030 0.00105 D79 -3.08492 -0.00001 0.00087 -0.00189 -0.00102 -3.08594 D80 0.05647 -0.00000 0.00075 -0.00159 -0.00084 0.05563 D81 0.06609 -0.00001 0.00007 -0.00038 -0.00031 0.06578 D82 -3.07571 -0.00000 -0.00004 -0.00008 -0.00013 -3.07584 D83 -3.13956 0.00000 -0.00005 0.00014 0.00010 -3.13946 D84 0.00685 0.00000 -0.00010 0.00017 0.00007 0.00692 D85 0.00225 -0.00000 0.00007 -0.00015 -0.00009 0.00216 D86 -3.13453 -0.00000 0.00001 -0.00013 -0.00012 -3.13465 D87 3.13968 -0.00000 0.00007 -0.00016 -0.00009 3.13958 D88 -0.00074 -0.00000 0.00016 -0.00031 -0.00015 -0.00089 D89 -0.00212 0.00000 -0.00004 0.00013 0.00009 -0.00203 D90 3.14065 0.00000 0.00005 -0.00002 0.00003 3.14068 D91 -0.00076 0.00000 -0.00004 0.00008 0.00004 -0.00072 D92 -3.14076 -0.00000 -0.00005 0.00006 0.00001 -3.14075 D93 3.13613 0.00000 0.00002 0.00005 0.00007 3.13620 D94 -0.00388 0.00000 0.00000 0.00003 0.00004 -0.00384 D95 -0.00089 -0.00000 -0.00002 0.00003 0.00001 -0.00088 D96 3.14123 -0.00000 -0.00001 -0.00006 -0.00007 3.14116 D97 3.13912 0.00000 -0.00000 0.00005 0.00004 3.13916 D98 -0.00195 -0.00000 0.00001 -0.00004 -0.00003 -0.00198 D99 0.00101 0.00000 0.00004 -0.00005 -0.00001 0.00100 D100 -3.14108 -0.00000 0.00001 -0.00004 -0.00003 -3.14110 D101 -3.14111 0.00001 0.00003 0.00004 0.00007 -3.14104 D102 -0.00002 0.00000 -0.00000 0.00005 0.00005 0.00004 D103 0.00051 -0.00000 -0.00001 -0.00003 -0.00004 0.00047 D104 3.14091 -0.00000 -0.00010 0.00012 0.00002 3.14093 D105 -3.14058 0.00000 0.00002 -0.00004 -0.00002 -3.14061 D106 -0.00018 -0.00000 -0.00007 0.00011 0.00004 -0.00015 Item Value Threshold Converged? Maximum Force 0.002407 0.000002 NO RMS Force 0.000219 0.000001 NO Maximum Displacement 0.050162 0.000006 NO RMS Displacement 0.006650 0.000004 NO Predicted change in Energy=-4.676488D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177608 5.334878 7.728563 2 9 0 -0.358389 7.453987 1.374221 3 9 0 2.910253 10.170209 4.807127 4 8 0 2.671579 5.923178 5.014187 5 1 0 1.722868 5.727137 4.976332 6 7 0 5.258738 6.046975 1.668660 7 7 0 4.960224 8.127600 2.524999 8 7 0 4.757136 7.179738 3.484638 9 7 0 1.855555 7.721220 8.754517 10 7 0 -0.053741 9.155170 15.996752 11 6 0 5.255909 7.395900 1.461621 12 6 0 4.937405 5.951203 2.950392 13 6 0 4.377288 7.549314 4.834274 14 6 0 2.859047 7.325342 5.114165 15 6 0 1.977425 8.111460 4.078874 16 6 0 1.164942 7.415713 3.172919 17 6 0 0.424952 8.139972 2.245587 18 6 0 0.423717 9.537744 2.221661 19 6 0 1.253967 10.225140 3.097528 20 6 0 2.015682 9.505779 3.982794 21 6 0 2.503944 7.841053 6.461736 22 6 0 2.171062 7.118422 7.591915 23 6 0 1.758295 5.492623 9.361657 24 6 0 1.630612 6.842884 9.743976 25 6 0 1.271403 7.316845 11.094189 26 6 0 1.094928 6.424081 12.164918 27 6 0 0.754288 6.890605 13.428020 28 6 0 0.584516 8.268908 13.640810 29 6 0 0.760575 9.170827 12.576911 30 6 0 1.100797 8.694242 11.318559 31 6 0 0.232561 8.754494 14.942260 32 1 0 5.485002 7.849911 0.507011 33 1 0 4.824776 5.043264 3.523903 34 1 0 1.129643 6.334269 3.138148 35 1 0 -0.264670 10.041229 1.543456 36 1 0 2.503552 8.918109 6.585594 37 1 0 1.617554 4.613840 9.975043 38 1 0 1.225748 5.357144 12.025012 39 1 0 0.620774 6.195238 14.248829 40 1 0 0.629864 10.234389 12.741867 41 1 0 1.237138 9.384530 10.494905 42 1 0 4.626799 8.598931 4.968289 43 1 0 4.943677 6.942504 5.544175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.162371 0.000000 3 F 5.696665 5.463216 0.000000 4 O 2.820982 4.977292 4.258769 0.000000 5 H 2.816989 4.504314 4.602108 0.969494 0.000000 6 N 6.835413 5.798146 5.689149 4.230989 4.852357 7 N 6.528348 5.483220 3.685477 4.036512 4.717174 8 N 5.297959 5.540548 3.755379 2.875415 3.679943 9 N 2.617428 7.709846 4.763593 4.229529 4.274184 10 N 9.377446 14.724308 11.619952 11.768172 11.677217 11 C 7.279994 5.615279 4.938755 4.633400 5.255506 12 C 5.552230 5.726090 5.035556 3.064964 3.806296 13 C 4.256669 5.865807 3.003667 2.363500 3.222802 14 C 3.355799 4.935141 2.861846 1.418169 1.965746 15 C 4.590175 3.633655 2.374651 2.478959 2.560317 16 C 5.109721 2.357397 3.647464 2.808537 2.532758 17 C 6.403388 1.357748 4.106101 4.198411 3.868246 18 C 7.146060 2.381573 3.642459 5.090793 4.878189 19 C 6.798107 3.639886 2.380972 4.918342 4.897122 20 C 5.608335 4.080529 1.386092 3.785367 3.918034 21 C 2.827058 5.850264 2.885791 2.408681 2.699101 22 C 1.788784 6.720896 4.197005 2.885101 2.996302 23 C 1.693430 8.492728 6.629523 4.463178 4.391734 24 C 2.575884 8.624521 6.089421 4.929541 4.897329 25 C 4.009594 9.856613 7.096103 6.392905 6.337126 26 C 4.694657 10.936726 8.453755 7.339597 7.249538 27 C 6.077001 12.118148 9.472264 8.683577 8.586200 28 C 6.789782 12.329735 9.330486 9.180245 9.101078 29 C 6.342631 11.388585 8.123388 8.449494 8.399631 30 C 5.033182 10.127058 6.917467 7.063374 7.029546 31 C 8.216715 13.643028 10.578053 10.608100 10.521674 32 H 8.331570 5.920644 5.523053 5.651751 6.215678 33 H 4.977118 6.107202 5.621177 2.762509 3.492716 34 H 4.813411 2.565043 4.546482 2.462943 2.024709 35 H 8.146779 2.594465 4.555033 6.133994 5.860575 36 H 3.775203 6.123134 2.212715 3.386320 3.658072 37 H 2.424918 9.270648 7.697510 5.237884 5.122268 38 H 4.400683 10.970214 8.837479 7.180703 7.075869 39 H 6.758537 12.973001 10.497040 9.463532 9.349488 40 H 7.178714 11.744388 8.256173 9.081419 9.045081 41 H 4.993677 9.458307 5.980587 6.639039 6.638305 42 H 4.926631 6.251426 2.332685 3.314309 4.084125 43 H 3.873906 6.764765 3.885375 2.546044 3.489007 6 7 8 9 10 6 N 0.000000 7 N 2.269676 0.000000 8 N 2.198302 1.364037 0.000000 9 N 8.037046 6.972160 6.040198 0.000000 10 N 15.594150 14.411241 13.549903 7.625719 0.000000 11 C 1.364724 1.324231 2.094779 8.053233 15.574256 12 C 1.324863 2.217698 1.351744 6.805779 14.331240 13 C 3.613183 2.450914 1.449962 4.664439 12.116670 14 C 4.389105 3.429627 2.505853 3.796825 11.413295 15 C 4.564893 3.363314 2.991324 4.693482 12.134693 16 C 4.571149 3.915450 3.613407 5.632452 12.998522 17 C 5.298959 4.543888 4.607072 6.677435 13.796895 18 C 5.989049 4.760296 5.092527 6.930232 13.788671 19 C 5.961285 4.296954 4.657953 6.215549 13.009416 20 C 5.275979 3.562987 3.629629 5.097022 12.195927 21 C 5.812158 4.649013 3.791745 2.385710 9.959176 22 C 6.765108 5.871244 4.853994 1.347053 8.929691 23 C 8.470101 7.995959 6.810195 2.311866 7.792446 24 C 8.888616 8.052978 7.004851 1.342052 6.876112 25 C 10.312711 9.364601 8.371046 2.445163 5.400978 26 C 11.298272 10.524758 9.451457 3.727192 4.843680 27 C 12.620789 11.751422 10.722744 4.872817 3.518458 28 C 13.042918 11.946884 11.033806 5.078520 2.596785 29 C 12.205812 10.943780 10.129480 4.232144 3.515490 30 C 10.835914 9.619925 8.776836 2.844423 4.840548 31 C 14.449275 13.301585 12.418886 6.479963 1.163815 32 H 2.156665 2.103516 3.137704 9.011704 16.501923 33 H 2.153528 3.244886 2.137905 6.583847 14.009985 34 H 4.392193 4.273798 3.740800 5.830453 13.217473 35 H 6.817462 5.650215 6.097119 7.866206 14.481967 36 H 6.325401 4.811296 4.209097 2.560599 9.755298 37 H 9.181944 8.889495 7.652853 3.346960 7.725146 38 H 11.135300 10.576956 9.419689 4.084318 5.642411 39 H 13.408704 12.649627 11.573528 5.834447 3.503056 40 H 12.711286 11.294909 10.585912 4.870040 3.496614 41 H 10.257443 8.885980 8.148333 2.485556 5.655908 42 H 4.218931 2.510576 2.057260 4.773436 11.993492 43 H 3.990094 3.243479 2.081531 4.522078 11.795187 11 12 13 14 15 11 C 0.000000 12 C 2.098817 0.000000 13 C 3.488596 2.533121 0.000000 14 C 4.369325 3.299961 1.559987 0.000000 15 C 4.255643 3.834275 2.577980 1.570689 0.000000 16 C 4.434517 4.052873 3.618993 2.578098 1.401765 17 C 4.950393 5.064552 4.761421 3.849308 2.402483 18 C 5.339966 5.810998 5.139097 4.380882 2.810255 19 C 5.166849 5.644104 4.464467 3.879682 2.440098 20 C 4.615948 4.715648 3.182759 2.597224 1.398149 21 C 5.724738 4.671488 2.498632 1.485936 2.455275 22 C 6.868317 5.528000 3.557764 2.579803 3.655827 23 C 8.846827 7.170869 5.620169 4.755177 5.900349 24 C 9.057925 7.608072 5.669960 4.814247 5.815750 25 C 10.424438 9.034710 6.991932 6.187195 7.095388 26 C 11.524702 9.994785 8.110387 7.323763 8.307235 27 C 12.795102 11.320850 9.349465 8.587153 9.507527 28 C 13.073511 11.773038 9.615509 8.875105 9.664140 29 C 12.120564 10.976418 8.698180 7.968813 8.649833 30 C 10.775429 9.605729 7.354740 6.592407 7.315815 31 C 14.450170 13.183280 10.991023 10.272894 11.021397 32 H 1.081615 3.142462 4.476896 5.328854 5.012955 33 H 3.158129 1.079793 2.863147 3.406010 4.222467 34 H 4.578632 3.831585 3.860101 2.806725 2.182226 35 H 6.122194 6.765306 6.211836 5.466591 3.896068 36 H 6.012294 5.285911 2.907164 2.197359 2.685356 37 H 9.667256 7.883887 6.531512 5.702779 6.864959 38 H 11.488427 9.822324 8.151352 7.368941 8.443482 39 H 13.654258 12.097419 10.226376 9.472545 10.437452 40 H 12.518037 11.522741 9.153296 8.462484 9.020542 41 H 10.084908 9.077410 6.728395 5.985249 6.582870 42 H 3.760290 3.343478 1.087157 2.183634 2.836877 43 H 4.119503 2.776766 1.092234 2.162674 3.508877 16 17 18 19 20 16 C 0.000000 17 C 1.389994 0.000000 18 C 2.440763 1.397977 0.000000 19 C 2.811849 2.400207 1.388875 0.000000 20 C 2.397505 2.722817 2.374229 1.371636 0.000000 21 C 3.576333 4.710358 5.018400 4.308621 3.025702 22 C 4.541825 5.716264 6.143773 5.540060 4.330054 23 C 6.507751 7.708743 8.314063 7.867044 6.715940 24 C 6.612395 7.704667 8.081094 7.467047 6.358499 25 C 7.922602 8.927025 9.185462 8.509117 7.477789 26 C 9.046782 10.088918 10.440966 9.833153 8.791576 27 C 10.276744 11.256828 11.519509 10.866824 9.881424 28 C 10.518630 11.397069 11.490551 10.744105 9.841512 29 C 9.574915 10.388048 10.367222 9.550587 8.691739 30 C 8.245617 9.114976 9.160976 8.363758 7.437006 31 C 11.881879 12.712991 12.746123 11.979304 11.128964 32 H 5.094950 5.358254 5.604053 5.500378 5.182582 33 H 4.375624 5.530112 6.423823 6.307481 5.292980 34 H 1.082578 2.133968 3.405955 3.893069 3.399554 35 H 3.404744 2.140875 1.089650 2.180648 3.381876 36 H 3.961744 4.874601 4.873764 3.928918 2.712553 37 H 7.370497 8.579067 9.262019 8.883642 7.745749 38 H 9.088507 10.199145 10.687673 10.168488 9.083636 39 H 11.156230 12.161339 12.484548 11.874029 10.876439 40 H 9.989794 10.705160 10.545261 9.664515 8.897905 41 H 7.582409 8.382112 8.314547 7.445004 6.559605 42 H 4.075268 5.027849 5.107958 4.185726 2.934538 43 H 4.486158 5.721319 6.180972 5.511420 4.193024 21 22 23 24 25 21 C 0.000000 22 C 1.382139 0.000000 23 C 3.805346 2.438358 0.000000 24 C 3.540077 2.235928 1.409141 0.000000 25 C 4.822196 3.621420 2.562522 1.475380 0.000000 26 C 6.043129 4.748950 3.027531 2.514620 1.405215 27 C 7.245257 6.009931 4.415619 3.787136 2.428138 28 C 7.443545 6.358449 5.234182 4.279389 2.804196 29 C 6.496383 5.572434 4.986230 3.768528 2.428303 30 C 5.126936 4.185278 3.809480 2.487477 1.405941 31 C 8.826824 7.775737 6.641596 5.712350 4.237177 32 H 6.659245 7.855771 9.891912 10.059421 11.407319 33 H 4.673837 5.281781 6.609433 7.220155 8.666307 34 H 3.899403 4.640635 6.311548 6.644293 8.017740 35 H 6.057680 7.145589 9.268575 9.003890 10.049791 36 H 1.084154 2.088565 4.471676 3.878654 4.940614 37 H 4.852207 3.501229 1.080883 2.241027 2.945937 38 H 6.225241 4.862929 2.719453 2.752175 2.170010 39 H 8.178866 6.897113 5.066762 4.661858 3.410729 40 H 6.977124 6.213416 5.931569 4.635854 3.411521 41 H 4.500396 3.799317 4.086906 2.679306 2.153053 42 H 2.703938 3.886639 6.097471 5.904915 7.101344 43 H 2.757101 3.451316 5.178994 5.350201 6.665462 26 27 28 29 30 26 C 0.000000 27 C 1.388923 0.000000 28 C 2.417056 1.404927 0.000000 29 C 2.797524 2.433893 1.405822 0.000000 30 C 2.422806 2.796963 2.416673 1.387924 0.000000 31 C 3.726678 2.457478 1.432982 2.459066 3.726751 32 H 12.538443 13.793202 14.024515 13.028719 11.697167 33 H 9.512390 10.866144 11.434002 10.747626 9.378397 34 H 9.027283 10.311735 10.693265 9.862683 8.514072 35 H 11.302554 12.337244 12.255947 11.115119 9.961502 36 H 6.271623 7.347754 7.340316 6.244815 4.941538 37 H 2.888886 4.225156 5.278687 5.316978 4.326864 38 H 1.083994 2.131246 3.391216 3.881386 3.413343 39 H 2.149390 1.084016 2.161275 3.415990 3.880970 40 H 3.881700 3.415724 2.161775 1.084186 2.149333 41 H 3.401974 3.880203 3.401066 2.146516 1.083279 42 H 8.306356 9.459480 9.574006 8.553706 7.264138 43 H 7.675667 8.927972 9.290701 8.480751 7.154007 31 32 33 34 35 31 C 0.000000 32 H 15.387749 0.000000 33 H 12.854592 4.173105 0.000000 34 H 12.083017 5.309351 3.933130 0.000000 35 H 13.469628 6.239778 7.402992 4.269509 0.000000 36 H 8.661295 6.854142 5.456781 4.522028 5.860684 37 H 6.613355 10.727206 7.217194 7.066899 10.202499 38 H 4.586800 12.530742 9.236904 8.940938 11.576918 39 H 2.679803 14.670932 11.576905 11.123197 13.304217 40 H 2.681356 13.377212 11.380506 10.377482 11.235743 41 H 4.602726 10.961634 8.961730 7.964767 9.100281 42 H 10.900166 4.604406 3.842944 4.550628 6.142978 43 H 10.667798 5.146790 2.775383 4.550360 7.261869 36 37 38 39 40 36 H 0.000000 37 H 5.549783 0.000000 38 H 6.625747 2.215488 0.000000 39 H 8.347698 4.664723 2.452296 0.000000 40 H 6.568333 6.342035 4.965528 4.311120 0.000000 41 H 4.135706 4.813986 4.308271 4.964216 2.477878 42 H 2.688071 7.071357 8.477835 10.390111 8.892621 43 H 3.307835 6.009855 7.637906 9.747661 9.014003 41 42 43 41 H 0.000000 42 H 6.530731 0.000000 43 H 6.649184 1.782080 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): 0.3097600 0.0578279 0.0546289 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 2787.8514956460 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67606.chk" B after Tr= 0.003516 -0.002618 0.002708 Rot= 1.000000 0.000094 -0.000007 -0.000149 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37701075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 206. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2923 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3015 858. Error on total polarization charges = 0.01037 SCF Done: E(RB3LYP) = -1754.75192778 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000165747 -0.000109249 0.000051644 2 9 0.000053938 -0.000013534 0.000098700 3 9 -0.000125303 0.000143901 -0.000192825 4 8 -0.000238856 -0.000318349 0.000012063 5 1 0.000190918 -0.000013352 -0.000113228 6 7 -0.000115994 -0.000466078 -0.000015433 7 7 -0.000253957 0.000486447 0.000057017 8 7 0.000163392 0.000023224 -0.000330837 9 7 -0.000042039 0.000012406 -0.000305814 10 7 -0.000015307 -0.000159627 0.000181448 11 6 0.000078947 -0.000172791 0.000767936 12 6 0.000052665 0.000005219 -0.000426293 13 6 0.000135016 0.000004302 -0.000007239 14 6 0.000114025 0.000459014 -0.000128211 15 6 -0.000146923 -0.000484849 -0.000191690 16 6 0.000102965 0.000165814 0.000030953 17 6 -0.000050942 -0.000328092 -0.000147178 18 6 0.000109534 0.000467721 0.000055834 19 6 0.000104277 -0.000340772 0.000107502 20 6 -0.000173161 0.000584904 0.000050272 21 6 0.000017441 -0.000001751 0.000121643 22 6 0.000125684 0.000185236 0.000123565 23 6 0.000137634 0.000121720 0.000149022 24 6 -0.000070784 -0.000290322 0.000002632 25 6 -0.000011666 -0.000012925 0.000069317 26 6 0.000002768 -0.000127019 0.000052673 27 6 0.000005635 -0.000122149 0.000024205 28 6 -0.000004239 -0.000218180 0.000129343 29 6 0.000007004 0.000162452 -0.000060773 30 6 -0.000025421 0.000126989 0.000098900 31 6 0.000039381 0.000337901 -0.000383902 32 1 -0.000040315 -0.000030382 0.000101116 33 1 0.000031832 0.000053746 -0.000038485 34 1 -0.000015941 0.000000393 0.000050259 35 1 0.000003132 -0.000025019 0.000049659 36 1 0.000014075 -0.000070037 0.000009753 37 1 0.000009078 0.000030300 -0.000032357 38 1 -0.000017106 0.000078102 0.000032605 39 1 0.000012606 0.000001046 -0.000054183 40 1 0.000013037 -0.000026840 -0.000031368 41 1 -0.000017293 -0.000005875 0.000062345 42 1 0.000017041 -0.000152094 0.000057058 43 1 -0.000011035 0.000038446 -0.000087649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000767936 RMS 0.000179925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000563575 RMS 0.000131897 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= -3.94D-05 DEPred=-4.68D-05 R= 8.42D-01 TightC=F SS= 1.41D+00 RLast= 3.92D-02 DXNew= 2.2474D-01 1.1751D-01 Trust test= 8.42D-01 RLast= 3.92D-02 DXMaxT set to 1.34D-01 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00234 0.00803 0.01017 0.01067 0.01080 Eigenvalues --- 0.01242 0.01437 0.01491 0.01591 0.01629 Eigenvalues --- 0.01653 0.01733 0.01759 0.01907 0.01963 Eigenvalues --- 0.02020 0.02021 0.02071 0.02079 0.02085 Eigenvalues --- 0.02093 0.02129 0.02129 0.02148 0.02162 Eigenvalues --- 0.02165 0.02166 0.02219 0.02238 0.02261 Eigenvalues --- 0.02299 0.02403 0.02418 0.02450 0.02587 Eigenvalues --- 0.03350 0.04404 0.05451 0.06725 0.07253 Eigenvalues --- 0.07762 0.08208 0.09414 0.12125 0.12943 Eigenvalues --- 0.15724 0.15990 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16013 0.16057 Eigenvalues --- 0.16168 0.17242 0.19204 0.21932 0.22060 Eigenvalues --- 0.22517 0.22971 0.23346 0.23515 0.23612 Eigenvalues --- 0.23703 0.24012 0.24386 0.24893 0.24979 Eigenvalues --- 0.24995 0.24999 0.25071 0.25284 0.25757 Eigenvalues --- 0.25911 0.26453 0.27296 0.30951 0.31719 Eigenvalues --- 0.33186 0.34338 0.34793 0.34996 0.35066 Eigenvalues --- 0.35241 0.35370 0.35392 0.35415 0.35539 Eigenvalues --- 0.35621 0.35833 0.35873 0.35943 0.36725 Eigenvalues --- 0.38658 0.40568 0.41131 0.41383 0.41889 Eigenvalues --- 0.42450 0.42886 0.43719 0.44782 0.44826 Eigenvalues --- 0.45749 0.45797 0.46139 0.46153 0.47475 Eigenvalues --- 0.48066 0.48905 0.50159 0.50455 0.52031 Eigenvalues --- 0.52400 0.52978 0.53436 0.54677 0.54930 Eigenvalues --- 0.58526 0.63151 1.25603 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-1.70747201D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.96900 -0.00668 0.07191 -0.03423 Iteration 1 RMS(Cart)= 0.00475227 RMS(Int)= 0.00000778 Iteration 2 RMS(Cart)= 0.00001191 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38031 0.00012 0.00001 0.00059 0.00060 3.38091 R2 3.20012 0.00002 0.00004 0.00048 0.00052 3.20064 R3 2.56577 -0.00009 0.00000 -0.00041 -0.00040 2.56537 R4 2.61933 -0.00013 -0.00003 -0.00055 -0.00058 2.61875 R5 1.83208 -0.00018 0.00002 -0.00016 -0.00014 1.83194 R6 2.67995 0.00034 -0.00001 0.00086 0.00084 2.68080 R7 2.57896 0.00014 -0.00001 0.00017 0.00016 2.57912 R8 2.50363 -0.00048 -0.00001 -0.00050 -0.00051 2.50312 R9 2.57766 -0.00030 -0.00002 -0.00019 -0.00021 2.57745 R10 2.50243 -0.00009 0.00000 -0.00012 -0.00012 2.50231 R11 2.55443 0.00018 0.00001 0.00027 0.00028 2.55471 R12 2.74003 -0.00011 0.00001 -0.00032 -0.00031 2.73972 R13 2.54556 -0.00012 0.00002 -0.00037 -0.00035 2.54521 R14 2.53611 0.00020 0.00003 0.00034 0.00037 2.53648 R15 2.19929 0.00011 -0.00000 0.00005 0.00005 2.19934 R16 2.04396 -0.00011 0.00000 -0.00016 -0.00016 2.04380 R17 2.04051 -0.00007 0.00000 -0.00009 -0.00009 2.04042 R18 2.94795 0.00002 -0.00002 -0.00009 -0.00011 2.94783 R19 2.05443 -0.00014 0.00003 -0.00024 -0.00020 2.05422 R20 2.06402 -0.00008 0.00002 -0.00015 -0.00013 2.06390 R21 2.96817 0.00022 -0.00009 0.00074 0.00065 2.96882 R22 2.80801 0.00019 0.00001 0.00034 0.00035 2.80836 R23 2.64895 -0.00015 0.00002 -0.00028 -0.00025 2.64870 R24 2.64212 0.00056 -0.00013 0.00103 0.00090 2.64302 R25 2.62671 -0.00005 0.00001 -0.00004 -0.00003 2.62668 R26 2.04578 -0.00000 -0.00001 0.00004 0.00003 2.04581 R27 2.64179 0.00026 -0.00003 0.00061 0.00058 2.64238 R28 2.62459 -0.00018 0.00001 -0.00072 -0.00071 2.62388 R29 2.05914 -0.00004 0.00001 -0.00013 -0.00013 2.05901 R30 2.59202 -0.00030 0.00003 -0.00069 -0.00065 2.59136 R31 2.61186 0.00010 0.00008 0.00009 0.00017 2.61203 R32 2.04875 -0.00007 0.00003 -0.00018 -0.00016 2.04860 R33 2.66289 -0.00017 -0.00002 -0.00052 -0.00054 2.66235 R34 2.04257 -0.00004 0.00001 -0.00010 -0.00009 2.04249 R35 2.78806 0.00013 -0.00001 0.00026 0.00025 2.78831 R36 2.65547 0.00006 -0.00000 0.00010 0.00009 2.65557 R37 2.65684 0.00013 -0.00003 0.00027 0.00024 2.65709 R38 2.62468 -0.00007 0.00002 -0.00020 -0.00017 2.62451 R39 2.04845 -0.00008 0.00001 -0.00012 -0.00011 2.04834 R40 2.65493 0.00009 -0.00002 0.00019 0.00017 2.65509 R41 2.04849 -0.00004 0.00001 -0.00006 -0.00005 2.04844 R42 2.65662 0.00005 -0.00001 0.00009 0.00008 2.65670 R43 2.70794 -0.00013 0.00002 -0.00025 -0.00023 2.70772 R44 2.62280 -0.00013 0.00003 -0.00025 -0.00022 2.62257 R45 2.04881 -0.00003 0.00000 -0.00002 -0.00002 2.04879 R46 2.04710 -0.00005 0.00001 -0.00011 -0.00010 2.04700 A1 1.55068 0.00005 0.00007 -0.00020 -0.00014 1.55054 A2 1.90926 0.00011 -0.00005 0.00032 0.00026 1.90952 A3 1.79027 -0.00040 -0.00004 -0.00068 -0.00073 1.78954 A4 1.78670 -0.00054 -0.00005 -0.00091 -0.00097 1.78573 A5 1.91097 0.00028 0.00002 0.00042 0.00044 1.91141 A6 2.11383 -0.00023 -0.00003 -0.00052 -0.00055 2.11327 A7 2.25812 -0.00005 0.00001 0.00009 0.00009 2.25821 A8 1.96352 0.00007 0.00010 -0.00005 0.00005 1.96357 A9 2.00953 0.00056 0.00006 0.00102 0.00108 2.01061 A10 2.15118 -0.00026 -0.00003 -0.00044 -0.00047 2.15071 A11 2.12244 -0.00030 -0.00003 -0.00056 -0.00059 2.12185 A12 1.92731 0.00010 0.00001 0.00016 0.00017 1.92748 A13 2.21420 -0.00006 -0.00002 -0.00005 -0.00007 2.21413 A14 2.14168 -0.00004 0.00001 -0.00011 -0.00010 2.14158 A15 1.96641 -0.00013 0.00005 -0.00041 -0.00036 1.96605 A16 1.87623 0.00007 -0.00011 0.00061 0.00050 1.87673 A17 1.90448 -0.00000 0.00009 -0.00027 -0.00018 1.90430 A18 1.91757 0.00005 -0.00009 0.00038 0.00029 1.91786 A19 1.88421 0.00005 0.00005 -0.00012 -0.00007 1.88414 A20 1.91479 -0.00004 0.00000 -0.00020 -0.00020 1.91459 A21 1.83170 -0.00014 0.00013 -0.00114 -0.00101 1.83070 A22 1.95431 -0.00011 0.00002 -0.00095 -0.00093 1.95338 A23 1.95572 0.00010 0.00033 -0.00039 -0.00006 1.95566 A24 1.93495 0.00021 -0.00022 0.00107 0.00084 1.93579 A25 1.92353 -0.00004 -0.00011 0.00061 0.00050 1.92403 A26 1.86494 -0.00001 -0.00016 0.00082 0.00067 1.86560 A27 2.09777 -0.00032 0.00016 -0.00102 -0.00086 2.09690 A28 2.12829 0.00043 -0.00022 0.00116 0.00094 2.12923 A29 2.05604 -0.00011 0.00006 -0.00011 -0.00005 2.05599 A30 2.07274 0.00013 -0.00002 0.00055 0.00053 2.07327 A31 2.13587 -0.00009 0.00002 -0.00044 -0.00042 2.13544 A32 2.07341 -0.00003 -0.00000 -0.00010 -0.00010 2.07331 A33 2.06241 -0.00006 0.00002 -0.00011 -0.00008 2.06233 A34 2.08710 0.00012 -0.00001 0.00036 0.00034 2.08744 A35 2.13278 -0.00007 -0.00002 -0.00025 -0.00027 2.13250 A36 2.07549 -0.00005 -0.00001 -0.00073 -0.00074 2.07475 A37 2.06372 0.00001 -0.00001 0.00041 0.00040 2.06412 A38 2.14298 0.00003 0.00001 0.00029 0.00030 2.14329 A39 2.07079 0.00019 0.00004 0.00158 0.00162 2.07241 A40 2.04298 0.00036 -0.00012 0.00146 0.00134 2.04432 A41 2.08385 -0.00027 0.00019 -0.00050 -0.00032 2.08354 A42 2.15577 -0.00009 -0.00006 -0.00101 -0.00108 2.15469 A43 2.23656 0.00030 0.00027 0.00039 0.00066 2.23722 A44 2.03586 -0.00014 -0.00016 0.00002 -0.00014 2.03572 A45 2.01076 -0.00016 -0.00011 -0.00041 -0.00052 2.01024 A46 1.96179 -0.00010 -0.00011 0.00004 -0.00007 1.96172 A47 2.19307 0.00021 0.00017 0.00021 0.00038 2.19345 A48 2.12725 -0.00011 -0.00004 -0.00024 -0.00029 2.12696 A49 1.95341 0.00000 -0.00003 0.00003 -0.00000 1.95340 A50 2.09876 -0.00001 0.00002 -0.00005 -0.00003 2.09873 A51 2.23101 0.00001 0.00001 0.00001 0.00002 2.23103 A52 1.99534 -0.00002 -0.00002 0.00017 0.00014 1.99548 A53 2.10051 0.00005 -0.00001 -0.00008 -0.00008 2.10043 A54 2.18729 -0.00003 0.00003 -0.00009 -0.00005 2.18724 A55 2.12211 -0.00004 0.00004 -0.00017 -0.00013 2.12198 A56 2.08325 0.00003 -0.00002 0.00014 0.00012 2.08337 A57 2.07783 0.00002 -0.00002 0.00003 0.00001 2.07784 A58 2.10638 -0.00002 0.00002 -0.00002 -0.00001 2.10637 A59 2.10810 0.00004 -0.00002 0.00009 0.00008 2.10818 A60 2.06869 -0.00001 0.00000 -0.00007 -0.00007 2.06862 A61 2.09082 -0.00004 0.00001 -0.00010 -0.00009 2.09073 A62 2.09826 -0.00002 0.00002 -0.00010 -0.00008 2.09818 A63 2.09411 0.00005 -0.00003 0.00019 0.00016 2.09427 A64 2.09399 0.00008 -0.00003 0.00020 0.00017 2.09415 A65 2.09403 0.00005 -0.00000 -0.00003 -0.00003 2.09400 A66 2.09517 -0.00013 0.00003 -0.00017 -0.00014 2.09504 A67 2.09039 -0.00006 0.00003 -0.00016 -0.00013 2.09026 A68 2.09337 0.00006 -0.00003 0.00020 0.00017 2.09354 A69 2.09942 0.00000 0.00000 -0.00004 -0.00004 2.09938 A70 2.10696 0.00002 0.00000 0.00004 0.00004 2.10700 A71 2.08022 0.00003 -0.00002 0.00008 0.00006 2.08028 A72 2.09601 -0.00005 0.00002 -0.00013 -0.00010 2.09590 A73 3.14741 -0.00047 0.00122 -0.00725 -0.00604 3.14138 A74 3.14107 0.00002 0.00009 0.00078 0.00087 3.14194 D1 -0.00438 -0.00010 -0.00094 -0.00295 -0.00389 -0.00827 D2 3.08810 -0.00007 -0.00068 -0.00274 -0.00342 3.08468 D3 -0.00068 0.00009 0.00097 0.00287 0.00383 0.00316 D4 3.13642 0.00003 0.00028 0.00077 0.00105 3.13747 D5 -2.91847 0.00000 0.00028 0.00291 0.00319 -2.91529 D6 -0.81802 0.00011 0.00011 0.00296 0.00307 -0.81494 D7 1.27728 0.00009 0.00016 0.00308 0.00324 1.28051 D8 0.00340 -0.00010 -0.00039 -0.00220 -0.00259 0.00080 D9 3.13573 0.00002 0.00009 0.00043 0.00052 3.13624 D10 -0.00438 0.00004 0.00011 0.00083 0.00094 -0.00345 D11 3.13671 0.00005 0.00011 0.00106 0.00117 3.13787 D12 -0.00184 -0.00008 -0.00039 -0.00189 -0.00228 -0.00412 D13 -3.12072 -0.00006 -0.00027 -0.00116 -0.00143 -3.12215 D14 -0.00100 0.00011 0.00049 0.00257 0.00306 0.00206 D15 -3.13350 -0.00001 0.00002 -0.00002 0.00001 -3.13350 D16 0.00414 0.00003 0.00018 0.00068 0.00086 0.00500 D17 -3.13698 0.00002 0.00018 0.00046 0.00064 -3.13633 D18 3.12058 0.00000 0.00004 -0.00013 -0.00009 3.12049 D19 -0.02054 -0.00001 0.00005 -0.00036 -0.00031 -0.02085 D20 1.78996 0.00001 -0.00023 0.00017 -0.00006 1.78990 D21 -0.32518 -0.00003 -0.00008 -0.00047 -0.00055 -0.32573 D22 -2.40069 -0.00001 -0.00007 -0.00042 -0.00050 -2.40119 D23 -1.32393 0.00003 -0.00008 0.00105 0.00097 -1.32296 D24 2.84411 -0.00000 0.00007 0.00042 0.00049 2.84459 D25 0.76860 0.00001 0.00008 0.00046 0.00054 0.76913 D26 0.00846 0.00007 0.00063 0.00219 0.00283 0.01129 D27 -3.08614 0.00004 0.00038 0.00198 0.00236 -3.08378 D28 -0.00916 -0.00000 0.00011 0.00001 0.00013 -0.00904 D29 3.14149 -0.00003 -0.00020 -0.00076 -0.00096 3.14053 D30 1.12748 -0.00006 0.00042 0.00169 0.00211 1.12960 D31 -0.98576 0.00005 0.00043 0.00295 0.00338 -0.98238 D32 -3.04690 -0.00004 0.00083 0.00088 0.00172 -3.04518 D33 -3.06429 -0.00002 0.00025 0.00246 0.00272 -3.06157 D34 1.10566 0.00008 0.00026 0.00372 0.00398 1.10965 D35 -0.95548 -0.00000 0.00067 0.00165 0.00232 -0.95316 D36 -0.97672 -0.00001 0.00024 0.00236 0.00260 -0.97411 D37 -3.08995 0.00009 0.00025 0.00362 0.00387 -3.08609 D38 1.13209 0.00001 0.00065 0.00155 0.00220 1.13429 D39 -0.03351 0.00003 0.00090 -0.00574 -0.00484 -0.03835 D40 -3.12374 0.00000 0.00104 -0.00658 -0.00554 -3.12928 D41 2.00571 -0.00008 0.00094 -0.00707 -0.00614 1.99957 D42 -1.08452 -0.00011 0.00108 -0.00792 -0.00684 -1.09136 D43 -2.18105 -0.00003 0.00058 -0.00521 -0.00464 -2.18569 D44 1.01191 -0.00005 0.00072 -0.00606 -0.00534 1.00657 D45 0.12676 0.00001 0.00046 0.00089 0.00136 0.12811 D46 -3.01582 -0.00001 0.00055 0.00001 0.00056 -3.01526 D47 -1.90602 0.00015 0.00016 0.00216 0.00232 -1.90370 D48 1.23459 0.00013 0.00025 0.00127 0.00153 1.23611 D49 2.27342 -0.00007 0.00059 0.00002 0.00061 2.27403 D50 -0.86916 -0.00009 0.00068 -0.00087 -0.00018 -0.86934 D51 -3.11126 -0.00001 0.00010 -0.00044 -0.00033 -3.11159 D52 -0.02234 0.00001 0.00005 -0.00020 -0.00015 -0.02249 D53 -0.01894 0.00003 -0.00004 0.00041 0.00037 -0.01857 D54 3.06998 0.00005 -0.00009 0.00065 0.00055 3.07053 D55 0.04482 0.00004 -0.00011 0.00192 0.00181 0.04662 D56 -3.13380 -0.00001 0.00001 0.00006 0.00007 -3.13373 D57 -3.04659 0.00002 0.00003 0.00112 0.00115 -3.04544 D58 0.05798 -0.00003 0.00015 -0.00074 -0.00059 0.05739 D59 -3.14108 0.00002 0.00014 0.00005 0.00019 -3.14089 D60 -0.04519 -0.00001 -0.00008 -0.00007 -0.00015 -0.04534 D61 0.05128 -0.00000 0.00019 -0.00016 0.00003 0.05131 D62 -3.13602 -0.00003 -0.00003 -0.00029 -0.00032 -3.13633 D63 -3.11521 -0.00003 -0.00013 -0.00019 -0.00031 -3.11552 D64 0.07293 -0.00000 -0.00004 0.00048 0.00044 0.07338 D65 0.07272 -0.00000 0.00009 -0.00005 0.00004 0.07276 D66 -3.02233 0.00003 0.00018 0.00062 0.00080 -3.02153 D67 -0.03399 0.00000 0.00001 -0.00023 -0.00022 -0.03421 D68 3.05883 -0.00003 -0.00008 -0.00093 -0.00101 3.05781 D69 3.07270 -0.00002 -0.00002 -0.00122 -0.00123 3.07147 D70 -0.03105 0.00001 -0.00013 0.00065 0.00051 -0.03054 D71 0.06522 0.00000 0.00003 -0.00024 -0.00022 0.06500 D72 -3.12985 0.00003 0.00031 -0.00001 0.00030 -3.12955 D73 -3.07540 0.00002 -0.00006 0.00063 0.00057 -3.07484 D74 0.01272 0.00004 0.00022 0.00087 0.00108 0.01380 D75 0.00572 -0.00007 -0.00085 -0.00233 -0.00318 0.00254 D76 3.13772 -0.00005 -0.00052 -0.00152 -0.00203 3.13569 D77 -3.13096 -0.00000 -0.00009 -0.00004 -0.00014 -3.13110 D78 0.00105 0.00002 0.00024 0.00077 0.00101 0.00206 D79 -3.08594 0.00001 0.00025 0.00020 0.00045 -3.08549 D80 0.05563 0.00001 0.00022 0.00025 0.00047 0.05610 D81 0.06578 -0.00001 -0.00010 -0.00066 -0.00076 0.06502 D82 -3.07584 -0.00001 -0.00013 -0.00061 -0.00074 -3.07658 D83 -3.13946 0.00000 -0.00000 0.00009 0.00009 -3.13937 D84 0.00692 -0.00000 0.00000 0.00000 0.00001 0.00693 D85 0.00216 0.00000 0.00003 0.00004 0.00007 0.00223 D86 -3.13465 -0.00000 0.00004 -0.00005 -0.00001 -3.13466 D87 3.13958 -0.00000 0.00001 -0.00004 -0.00004 3.13954 D88 -0.00089 0.00000 0.00002 -0.00001 0.00001 -0.00088 D89 -0.00203 -0.00000 -0.00003 0.00001 -0.00002 -0.00205 D90 3.14068 0.00000 -0.00002 0.00004 0.00003 3.14070 D91 -0.00072 -0.00000 -0.00001 -0.00003 -0.00004 -0.00075 D92 -3.14075 -0.00000 -0.00000 -0.00006 -0.00006 -3.14082 D93 3.13620 0.00000 -0.00002 0.00006 0.00004 3.13624 D94 -0.00384 0.00000 -0.00001 0.00002 0.00001 -0.00383 D95 -0.00088 -0.00000 -0.00001 -0.00003 -0.00004 -0.00092 D96 3.14116 -0.00000 -0.00000 -0.00006 -0.00006 3.14110 D97 3.13916 -0.00000 -0.00002 0.00001 -0.00001 3.13915 D98 -0.00198 -0.00000 -0.00001 -0.00003 -0.00004 -0.00202 D99 0.00100 0.00000 0.00002 0.00007 0.00009 0.00109 D100 -3.14110 0.00000 0.00001 0.00000 0.00001 -3.14110 D101 -3.14104 0.00000 0.00001 0.00010 0.00011 -3.14093 D102 0.00004 0.00000 -0.00000 0.00003 0.00003 0.00007 D103 0.00047 -0.00000 0.00000 -0.00006 -0.00006 0.00041 D104 3.14093 -0.00000 -0.00001 -0.00009 -0.00010 3.14083 D105 -3.14061 0.00000 0.00001 0.00001 0.00002 -3.14059 D106 -0.00015 -0.00000 0.00000 -0.00002 -0.00002 -0.00017 Item Value Threshold Converged? Maximum Force 0.000564 0.000002 NO RMS Force 0.000132 0.000001 NO Maximum Displacement 0.021182 0.000006 NO RMS Displacement 0.004753 0.000004 NO Predicted change in Energy=-8.531599D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.173915 5.333568 7.729551 2 9 0 -0.347180 7.452663 1.364595 3 9 0 2.901433 10.174011 4.812562 4 8 0 2.668417 5.922690 5.012851 5 1 0 1.719674 5.727987 4.970996 6 7 0 5.253894 6.048906 1.666486 7 7 0 4.961621 8.128745 2.528985 8 7 0 4.755831 7.178447 3.485480 9 7 0 1.852493 7.720582 8.754339 10 7 0 -0.050170 9.151550 16.000093 11 6 0 5.257186 7.398687 1.464526 12 6 0 4.931755 5.950724 2.947552 13 6 0 4.376780 7.545464 4.835859 14 6 0 2.857825 7.324942 5.114277 15 6 0 1.977698 8.112117 4.078000 16 6 0 1.170465 7.416076 3.167796 17 6 0 0.430940 8.139604 2.239547 18 6 0 0.424960 9.537723 2.218847 19 6 0 1.250086 10.224855 3.099158 20 6 0 2.011453 9.507283 3.985638 21 6 0 2.502156 7.839938 6.462179 22 6 0 2.168526 7.117390 7.592298 23 6 0 1.759717 5.492486 9.364121 24 6 0 1.629622 6.842656 9.744896 25 6 0 1.271335 7.317444 11.095208 26 6 0 1.097609 6.425298 12.166966 27 6 0 0.757747 6.892348 13.429983 28 6 0 0.586032 8.270669 13.641671 29 6 0 0.759403 9.172055 12.576826 30 6 0 1.098806 8.694891 11.318603 31 6 0 0.234802 8.756854 14.942960 32 1 0 5.488211 7.854747 0.511454 33 1 0 4.815694 5.041595 3.518396 34 1 0 1.138892 6.334575 3.130736 35 1 0 -0.263258 10.040777 1.540256 36 1 0 2.502664 8.916828 6.586754 37 1 0 1.621026 4.614154 9.978538 38 1 0 1.229916 5.358492 12.027904 39 1 0 0.626324 6.197435 14.251478 40 1 0 0.627211 10.235555 12.740918 41 1 0 1.232982 9.384684 10.494248 42 1 0 4.629523 8.593738 4.973400 43 1 0 4.940983 6.934767 5.544065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.166530 0.000000 3 F 5.698070 5.463305 0.000000 4 O 2.823483 4.974376 4.262410 0.000000 5 H 2.823389 4.500280 4.603128 0.969419 0.000000 6 N 6.838036 5.782189 5.696346 4.230695 4.849071 7 N 6.529181 5.476884 3.693537 4.036713 4.715642 8 N 5.299246 5.532999 3.764750 2.875254 3.678158 9 N 2.617506 7.714834 4.759958 4.230470 4.278056 10 N 9.376854 14.736765 11.615431 11.770120 11.683069 11 C 7.281608 5.605518 4.945841 4.633671 5.253624 12 C 5.554645 5.712157 5.043473 3.064139 3.802815 13 C 4.256589 5.862942 3.014375 2.362885 3.222064 14 C 3.357523 4.934419 2.865333 1.418616 1.966261 15 C 4.592674 3.633525 2.375769 2.478836 2.558924 16 C 5.114035 2.357143 3.647974 2.806828 2.530376 17 C 6.407179 1.357535 4.106404 4.196692 3.864912 18 C 7.148540 2.381895 3.642134 5.089992 4.874905 19 C 6.798432 3.639370 2.380186 4.917571 4.893476 20 C 5.609205 4.080990 1.385783 3.786301 3.916522 21 C 2.827696 5.852697 2.885924 2.409156 2.701155 22 C 1.789102 6.724989 4.196072 2.886303 3.000522 23 C 1.693704 8.501396 6.628491 4.465911 4.399615 24 C 2.575891 8.631877 6.086325 4.931296 4.903133 25 C 4.009746 9.865227 7.091463 6.394705 6.342977 26 C 4.694780 10.946877 8.449490 7.341758 7.256389 27 C 6.077026 12.128825 9.467030 8.685563 8.592758 28 C 6.789779 12.339636 9.324000 9.181823 9.106645 29 C 6.342783 11.397147 8.116403 8.450824 8.404307 30 C 5.033452 10.134904 6.911283 7.064791 7.034209 31 C 8.216588 13.653264 10.570914 10.609526 10.527058 32 H 8.333177 5.911118 5.529009 5.652138 6.213896 33 H 4.979766 6.091583 5.628584 2.760529 3.488054 34 H 4.818961 2.564720 4.547126 2.459969 2.022822 35 H 8.148926 2.595425 4.554229 6.132884 5.856804 36 H 3.775422 6.126691 2.210721 3.386666 3.659570 37 H 2.425115 9.280678 7.696672 5.240929 5.130870 38 H 4.400863 10.980845 8.834272 7.183215 7.083526 39 H 6.758464 12.984416 10.492017 9.465614 9.356449 40 H 7.178827 11.752219 8.248315 9.082419 9.048941 41 H 4.994041 9.464681 5.973970 6.640150 6.641883 42 H 4.924945 6.252448 2.347217 3.313909 4.084086 43 H 3.872577 6.760241 3.897123 2.543825 3.487343 6 7 8 9 10 6 N 0.000000 7 N 2.270476 0.000000 8 N 2.198334 1.363928 0.000000 9 N 8.037518 6.970532 6.040212 0.000000 10 N 15.595249 14.409543 13.550141 7.626844 0.000000 11 C 1.364811 1.324166 2.093828 8.052138 15.573158 12 C 1.324592 2.218077 1.351895 6.806837 14.332958 13 C 3.613024 2.450291 1.449795 4.664459 12.116828 14 C 4.388243 3.428672 2.505368 3.797009 11.414636 15 C 4.561327 3.362071 2.990124 4.694371 12.137914 16 C 4.560426 3.910095 3.607249 5.636253 13.006524 17 C 5.287751 4.539930 4.602267 6.681236 13.806090 18 C 5.982939 4.760535 5.091855 6.931992 13.794840 19 C 5.959998 4.300496 4.660482 6.214125 13.010641 20 C 5.277525 3.567309 3.633903 5.094908 12.195244 21 C 5.811930 4.647837 3.791749 2.385437 9.960246 22 C 6.765826 5.870380 4.854259 1.346869 8.930366 23 C 8.471863 7.995070 6.810109 2.311894 7.791057 24 C 8.889663 8.051436 7.004729 1.342248 6.876058 25 C 10.313621 9.362511 8.370723 2.445390 5.400760 26 C 11.299401 10.522500 9.450821 3.727416 4.841767 27 C 12.621672 11.748744 10.721925 4.872995 3.515991 28 C 13.043398 11.943941 11.033059 5.078635 2.596701 29 C 12.206147 10.941035 10.129091 4.232378 3.517753 30 C 10.836483 9.617653 8.776744 2.844779 4.842007 31 C 14.449535 13.298276 12.417928 6.479955 1.163840 32 H 2.156401 2.103047 3.136654 9.010084 16.500100 33 H 2.153199 3.245108 2.137944 6.585790 14.012891 34 H 4.377085 4.265490 3.730980 5.835679 13.227606 35 H 6.811016 5.650912 6.096563 7.867827 14.488720 36 H 6.324815 4.809682 4.209113 2.559717 9.756178 37 H 9.184032 8.888631 7.652607 3.346959 7.722693 38 H 11.136789 10.574942 9.418987 4.084519 5.639520 39 H 13.409642 12.646802 11.572464 5.834552 3.498871 40 H 12.711305 11.292003 10.585582 4.870238 3.500877 41 H 10.257901 8.884005 8.148667 2.486024 5.658194 42 H 4.219205 2.510313 2.057403 4.771771 11.991607 43 H 3.989773 3.242949 2.081210 4.523509 11.796366 11 12 13 14 15 11 C 0.000000 12 C 2.098063 0.000000 13 C 3.487484 2.533159 0.000000 14 C 4.368416 3.299145 1.559927 0.000000 15 C 4.253736 3.830925 2.578961 1.571031 0.000000 16 C 4.427496 4.042656 3.616578 2.577650 1.401631 17 C 4.943913 5.054682 4.760619 3.849353 2.402733 18 C 5.338060 5.805926 5.141472 4.381638 2.810658 19 C 5.168762 5.643214 4.468947 3.880081 2.439511 20 C 4.619195 4.717510 3.188477 2.598613 1.398628 21 C 5.723760 4.671689 2.499169 1.486122 2.456307 22 C 6.867936 5.529033 3.557750 2.580465 3.657347 23 C 8.847005 7.172459 5.618620 4.756565 5.903648 24 C 9.057203 7.609436 5.669167 4.814947 5.817766 25 C 10.423227 9.036089 6.991082 6.187774 7.097300 26 C 11.523532 9.996173 8.108813 7.324489 8.309710 27 C 12.793494 11.322118 9.347883 8.587690 9.509769 28 C 13.071453 11.774193 9.614469 8.875353 9.665696 29 C 12.118502 10.977632 8.697918 7.968992 8.650881 30 C 10.773815 9.607103 7.354744 6.592766 7.316994 31 C 14.447739 13.184292 10.989856 10.272957 11.022737 32 H 1.081531 3.141580 4.475648 5.327815 5.011008 33 H 3.157401 1.079745 2.863165 3.404961 4.218469 34 H 4.568253 3.816635 3.854557 2.805350 2.181870 35 H 6.120594 6.759969 6.214301 5.467225 3.896378 36 H 6.010771 5.286024 2.908364 2.197369 2.686447 37 H 9.667662 7.885563 6.529464 5.704303 6.868719 38 H 11.487657 9.823805 8.149301 7.369888 8.446455 39 H 13.652620 12.098609 10.224332 9.473083 10.439917 40 H 12.515650 11.523840 9.153459 8.462444 9.021028 41 H 10.083367 9.078856 6.729306 5.985544 6.583485 42 H 3.759562 3.343789 1.087049 2.183713 2.840049 43 H 4.117990 2.776743 1.092168 2.162522 3.509495 16 17 18 19 20 16 C 0.000000 17 C 1.389978 0.000000 18 C 2.440834 1.398285 0.000000 19 C 2.810746 2.399625 1.388499 0.000000 20 C 2.397765 2.723491 2.374750 1.371289 0.000000 21 C 3.578549 4.712786 5.020267 4.308760 3.025572 22 C 4.545498 5.719797 6.145894 5.539691 4.329465 23 C 6.514741 7.715727 8.318682 7.867961 6.716402 24 C 6.617997 7.710329 8.084307 7.466536 6.357287 25 C 7.928667 8.933361 9.188894 8.508249 7.475906 26 C 9.053839 10.096382 10.445320 9.832854 8.790215 27 C 10.283827 11.264471 11.523816 10.866183 9.879541 28 C 10.524920 11.403932 11.494011 10.742644 9.838700 29 C 9.580306 10.393901 10.369826 9.548578 8.688413 30 C 8.250827 9.120507 9.163514 8.361994 7.434062 31 C 11.888130 12.719913 12.749470 11.977541 11.125761 32 H 5.088371 5.351957 5.602153 5.502302 5.185430 33 H 4.364490 5.518984 6.417362 6.305196 5.293813 34 H 1.082596 2.133904 3.406083 3.891997 3.399750 35 H 3.404924 2.141349 1.089584 2.180429 3.382132 36 H 3.964377 4.877943 4.876575 3.929785 2.712146 37 H 7.378345 8.587030 9.267411 8.885011 7.746612 38 H 9.096081 10.207100 10.692592 10.168795 9.083024 39 H 11.163744 12.169498 12.489287 11.873644 10.874795 40 H 9.994461 10.710290 10.547125 9.661864 8.893899 41 H 7.586582 8.386512 8.316164 7.442683 6.556146 42 H 4.075804 5.030735 5.114393 4.194510 2.943557 43 H 4.482758 5.719438 6.182792 5.515883 4.198653 21 22 23 24 25 21 C 0.000000 22 C 1.382228 0.000000 23 C 3.805656 2.438605 0.000000 24 C 3.540074 2.235973 1.408856 0.000000 25 C 4.822125 3.621513 2.562353 1.475512 0.000000 26 C 6.043058 4.749046 3.027287 2.514686 1.405265 27 C 7.245080 6.009951 4.415291 3.787149 2.428096 28 C 7.443264 6.358400 5.233858 4.279387 2.804060 29 C 6.496201 5.572503 4.986114 3.768714 2.428342 30 C 5.126908 4.185470 3.809488 2.487788 1.406069 31 C 8.826397 7.775562 6.641153 5.712228 4.236921 32 H 6.657918 7.855085 9.892000 10.058305 11.405552 33 H 4.674295 5.283284 6.611716 7.222477 8.668913 34 H 3.901681 4.645264 6.320571 6.651772 8.025982 35 H 6.059416 7.147516 9.273200 9.007058 10.053290 36 H 1.084072 2.088239 4.471225 3.877919 4.939672 37 H 4.852510 3.501441 1.080838 2.240733 2.945677 38 H 6.225228 4.863056 2.719262 2.752205 2.170053 39 H 8.178615 6.897056 5.066339 4.661780 3.410645 40 H 6.976888 6.213445 5.931445 4.636026 3.411543 41 H 4.500514 3.799629 4.087034 2.679694 2.153162 42 H 2.703769 3.885194 6.093602 5.901938 7.098091 43 H 2.758649 3.451830 5.176240 5.349821 6.665430 26 27 28 29 30 26 C 0.000000 27 C 1.388832 0.000000 28 C 2.416994 1.405015 0.000000 29 C 2.797685 2.434121 1.405863 0.000000 30 C 2.422967 2.797036 2.416516 1.387806 0.000000 31 C 3.726491 2.457429 1.432862 2.458901 3.726434 32 H 12.536813 13.791008 14.021661 13.025749 11.694751 33 H 9.515069 10.868844 11.436680 10.750318 9.381100 34 H 9.036779 10.321379 10.702050 9.870355 8.521376 35 H 11.307104 12.341826 12.259642 11.117841 9.964070 36 H 6.270619 7.346634 7.339132 6.243801 4.940694 37 H 2.888499 4.224677 5.278244 5.316762 4.326766 38 H 1.083936 2.131075 3.391106 3.881489 3.413481 39 H 2.149238 1.083988 2.161432 3.416217 3.881016 40 H 3.881849 3.415976 2.161905 1.084174 2.149193 41 H 3.402099 3.880223 3.400860 2.146303 1.083226 42 H 8.302044 9.455113 9.570429 8.551278 7.262079 43 H 7.674236 8.926868 9.290934 8.482381 7.155812 31 32 33 34 35 31 C 0.000000 32 H 15.384424 0.000000 33 H 12.857231 4.172266 0.000000 34 H 12.091875 5.299824 3.916752 0.000000 35 H 13.473270 6.238314 7.395986 4.269846 0.000000 36 H 8.659964 6.852065 5.457321 4.524595 5.863508 37 H 6.612797 10.727639 7.219559 7.077053 10.208005 38 H 4.586575 12.529685 9.239586 8.951012 11.582060 39 H 2.679938 14.668773 11.579543 11.133392 13.309312 40 H 2.681331 13.373757 11.383124 10.384366 11.237691 41 H 4.602345 10.959191 8.964416 7.970779 9.101822 42 H 10.896436 4.603523 3.843100 4.547937 6.149773 43 H 10.668054 5.145192 2.775452 4.543158 7.263739 36 37 38 39 40 36 H 0.000000 37 H 5.549278 0.000000 38 H 6.624783 2.215155 0.000000 39 H 8.346481 4.664143 2.452025 0.000000 40 H 6.567350 6.341811 4.965620 4.311405 0.000000 41 H 4.135153 4.813990 4.308403 4.964209 2.477592 42 H 2.689020 7.066792 8.472908 10.385114 8.890916 43 H 3.310765 6.005990 7.635236 9.745716 9.016569 41 42 43 41 H 0.000000 42 H 6.530072 0.000000 43 H 6.652494 1.781811 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): 0.3100847 0.0578078 0.0546114 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 2787.6965576691 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67606.chk" B after Tr= 0.000223 0.000474 -0.000489 Rot= 1.000000 -0.000018 0.000016 -0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37892748. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3089. Iteration 1 A*A^-1 deviation from orthogonality is 3.49D-15 for 945 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2542. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2503 1746. Error on total polarization charges = 0.01037 SCF Done: E(RB3LYP) = -1754.75193474 A.U. after 10 cycles NFock= 10 Conv=0.75D-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 0.000104933 0.000014574 0.000099693 2 9 -0.000013646 -0.000041761 0.000005443 3 9 0.000029741 -0.000052395 -0.000076225 4 8 -0.000153645 -0.000177117 0.000128352 5 1 0.000120984 0.000012318 -0.000028924 6 7 0.000137701 -0.000124893 -0.000005521 7 7 0.000174608 0.000095699 0.000051748 8 7 -0.000018500 -0.000001493 -0.000124825 9 7 0.000045912 -0.000002229 -0.000082956 10 7 -0.000034382 0.000040568 0.000049529 11 6 -0.000240274 -0.000001411 0.000105167 12 6 -0.000015982 0.000009838 -0.000066675 13 6 -0.000060358 -0.000000855 0.000012673 14 6 -0.000076945 0.000205249 -0.000037501 15 6 0.000009074 -0.000105272 0.000037026 16 6 0.000054179 0.000093420 -0.000012379 17 6 -0.000018180 -0.000049684 -0.000088046 18 6 0.000023207 0.000074105 0.000031539 19 6 0.000028150 -0.000010055 0.000071875 20 6 -0.000033610 0.000109810 -0.000026380 21 6 0.000028232 -0.000119782 0.000016241 22 6 -0.000060472 0.000040867 -0.000063762 23 6 -0.000124466 0.000023983 -0.000086644 24 6 0.000069996 -0.000069826 0.000086307 25 6 -0.000006817 0.000022796 0.000028538 26 6 0.000011161 -0.000059452 -0.000024996 27 6 -0.000017163 -0.000025547 0.000084708 28 6 -0.000017066 0.000007911 -0.000002348 29 6 -0.000010313 0.000070043 -0.000004170 30 6 0.000010580 -0.000007471 -0.000007094 31 6 0.000067778 -0.000079515 -0.000076337 32 1 -0.000007728 -0.000012088 0.000024955 33 1 0.000008765 0.000037526 0.000002590 34 1 -0.000016182 0.000027242 0.000019131 35 1 -0.000005122 -0.000020222 0.000004683 36 1 -0.000011547 -0.000011659 -0.000010860 37 1 0.000000608 0.000004105 -0.000021915 38 1 -0.000010880 0.000040820 0.000017430 39 1 0.000004513 0.000008729 -0.000025584 40 1 0.000008688 -0.000023415 -0.000013964 41 1 -0.000003305 0.000000717 0.000018698 42 1 0.000036425 0.000005251 0.000009261 43 1 -0.000018650 0.000050573 -0.000018484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240274 RMS 0.000064155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000160560 RMS 0.000038240 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= -6.96D-06 DEPred=-8.53D-06 R= 8.16D-01 TightC=F SS= 1.41D+00 RLast= 2.19D-02 DXNew= 2.2474D-01 6.5594D-02 Trust test= 8.16D-01 RLast= 2.19D-02 DXMaxT set to 1.34D-01 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00234 0.00784 0.01028 0.01069 0.01082 Eigenvalues --- 0.01196 0.01453 0.01491 0.01595 0.01640 Eigenvalues --- 0.01690 0.01733 0.01760 0.01931 0.01975 Eigenvalues --- 0.02020 0.02021 0.02067 0.02085 0.02093 Eigenvalues --- 0.02109 0.02129 0.02129 0.02156 0.02162 Eigenvalues --- 0.02166 0.02182 0.02235 0.02240 0.02257 Eigenvalues --- 0.02304 0.02403 0.02443 0.02450 0.03232 Eigenvalues --- 0.03582 0.04425 0.05460 0.06796 0.07256 Eigenvalues --- 0.07701 0.08238 0.09434 0.11738 0.12925 Eigenvalues --- 0.15786 0.15990 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16017 0.16053 Eigenvalues --- 0.16105 0.17442 0.20308 0.21588 0.22042 Eigenvalues --- 0.22473 0.22970 0.23440 0.23549 0.23650 Eigenvalues --- 0.23705 0.23997 0.24409 0.24831 0.24977 Eigenvalues --- 0.24998 0.24999 0.25056 0.25291 0.25749 Eigenvalues --- 0.25801 0.26593 0.27322 0.30573 0.32565 Eigenvalues --- 0.33251 0.34349 0.34796 0.34993 0.35027 Eigenvalues --- 0.35287 0.35352 0.35389 0.35402 0.35535 Eigenvalues --- 0.35627 0.35798 0.35874 0.35938 0.36663 Eigenvalues --- 0.38499 0.40445 0.40593 0.41133 0.41886 Eigenvalues --- 0.42385 0.43040 0.43723 0.44794 0.44826 Eigenvalues --- 0.45618 0.45818 0.46107 0.46144 0.47510 Eigenvalues --- 0.48063 0.48939 0.50233 0.50441 0.51485 Eigenvalues --- 0.52398 0.52915 0.53119 0.54553 0.54930 Eigenvalues --- 0.58391 0.62097 1.25588 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-2.93634236D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90154 0.13375 -0.01431 -0.03269 0.01170 Iteration 1 RMS(Cart)= 0.00092454 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38091 -0.00001 -0.00004 0.00017 0.00013 3.38104 R2 3.20064 -0.00006 -0.00005 0.00001 -0.00003 3.20060 R3 2.56537 0.00003 0.00002 -0.00008 -0.00006 2.56531 R4 2.61875 -0.00005 0.00009 -0.00028 -0.00019 2.61856 R5 1.83194 -0.00012 0.00002 -0.00022 -0.00020 1.83173 R6 2.68080 0.00016 -0.00006 0.00058 0.00052 2.68132 R7 2.57912 0.00006 -0.00002 0.00013 0.00012 2.57924 R8 2.50312 -0.00007 0.00005 -0.00024 -0.00019 2.50293 R9 2.57745 -0.00006 0.00004 -0.00016 -0.00012 2.57733 R10 2.50231 -0.00003 0.00001 -0.00008 -0.00006 2.50225 R11 2.55471 0.00001 -0.00002 0.00009 0.00007 2.55478 R12 2.73972 0.00002 0.00001 -0.00005 -0.00004 2.73967 R13 2.54521 -0.00002 0.00003 -0.00011 -0.00008 2.54513 R14 2.53648 0.00009 -0.00007 0.00026 0.00019 2.53667 R15 2.19934 0.00007 -0.00001 0.00006 0.00005 2.19939 R16 2.04380 -0.00003 0.00002 -0.00011 -0.00009 2.04371 R17 2.04042 -0.00003 0.00001 -0.00010 -0.00009 2.04034 R18 2.94783 0.00001 0.00002 -0.00002 -0.00000 2.94783 R19 2.05422 0.00002 0.00001 -0.00002 -0.00001 2.05421 R20 2.06390 -0.00005 0.00001 -0.00015 -0.00014 2.06376 R21 2.96882 -0.00000 -0.00008 0.00003 -0.00005 2.96877 R22 2.80836 -0.00007 -0.00001 -0.00005 -0.00006 2.80830 R23 2.64870 -0.00005 0.00002 -0.00015 -0.00013 2.64857 R24 2.64302 0.00004 -0.00004 0.00020 0.00016 2.64318 R25 2.62668 0.00000 0.00000 0.00000 0.00001 2.62669 R26 2.04581 -0.00003 0.00000 -0.00006 -0.00005 2.04576 R27 2.64238 0.00006 -0.00005 0.00029 0.00025 2.64262 R28 2.62388 0.00002 0.00005 -0.00016 -0.00011 2.62378 R29 2.05901 -0.00001 0.00001 -0.00006 -0.00005 2.05897 R30 2.59136 -0.00006 0.00004 -0.00028 -0.00024 2.59112 R31 2.61203 -0.00004 -0.00006 0.00004 -0.00002 2.61201 R32 2.04860 -0.00001 0.00001 -0.00001 -0.00001 2.04859 R33 2.66235 -0.00003 0.00006 -0.00022 -0.00016 2.66220 R34 2.04249 -0.00002 0.00001 -0.00006 -0.00005 2.04243 R35 2.78831 0.00004 -0.00002 0.00017 0.00014 2.78846 R36 2.65557 0.00003 -0.00001 0.00008 0.00007 2.65563 R37 2.65709 0.00000 -0.00001 0.00007 0.00006 2.65715 R38 2.62451 0.00002 0.00000 -0.00001 -0.00001 2.62450 R39 2.04834 -0.00004 0.00001 -0.00013 -0.00012 2.04823 R40 2.65509 0.00000 -0.00001 0.00005 0.00004 2.65514 R41 2.04844 -0.00003 0.00001 -0.00007 -0.00007 2.04838 R42 2.65670 0.00003 -0.00001 0.00007 0.00006 2.65676 R43 2.70772 -0.00005 0.00002 -0.00015 -0.00014 2.70758 R44 2.62257 -0.00001 0.00001 -0.00008 -0.00007 2.62250 R45 2.04879 -0.00003 0.00001 -0.00006 -0.00006 2.04873 R46 2.04700 -0.00001 0.00001 -0.00006 -0.00005 2.04695 A1 1.55054 0.00003 -0.00003 0.00007 0.00004 1.55058 A2 1.90952 0.00003 -0.00003 0.00023 0.00020 1.90972 A3 1.78954 -0.00011 0.00012 -0.00057 -0.00045 1.78909 A4 1.78573 -0.00010 0.00015 -0.00065 -0.00050 1.78523 A5 1.91141 0.00006 -0.00007 0.00031 0.00023 1.91164 A6 2.11327 -0.00003 0.00007 -0.00027 -0.00020 2.11308 A7 2.25821 -0.00002 0.00001 -0.00004 -0.00003 2.25819 A8 1.96357 0.00002 -0.00005 0.00015 0.00011 1.96367 A9 2.01061 0.00012 -0.00017 0.00075 0.00058 2.01119 A10 2.15071 -0.00006 0.00008 -0.00036 -0.00029 2.15042 A11 2.12185 -0.00006 0.00009 -0.00040 -0.00031 2.12154 A12 1.92748 0.00003 -0.00003 0.00016 0.00013 1.92761 A13 2.21413 0.00001 0.00002 0.00002 0.00004 2.21417 A14 2.14158 -0.00004 0.00001 -0.00018 -0.00017 2.14141 A15 1.96605 0.00004 0.00001 0.00008 0.00009 1.96614 A16 1.87673 -0.00002 0.00000 0.00002 0.00002 1.87675 A17 1.90430 -0.00001 -0.00002 0.00004 0.00003 1.90433 A18 1.91786 0.00001 -0.00001 0.00015 0.00014 1.91800 A19 1.88414 -0.00001 -0.00003 -0.00000 -0.00003 1.88411 A20 1.91459 -0.00001 0.00004 -0.00030 -0.00026 1.91433 A21 1.83070 0.00006 0.00004 0.00002 0.00007 1.83077 A22 1.95338 0.00005 0.00008 0.00041 0.00050 1.95387 A23 1.95566 -0.00010 -0.00016 -0.00017 -0.00033 1.95533 A24 1.93579 -0.00008 0.00002 -0.00009 -0.00007 1.93572 A25 1.92403 -0.00001 0.00001 -0.00026 -0.00025 1.92378 A26 1.86560 0.00008 -0.00001 0.00008 0.00007 1.86567 A27 2.09690 0.00006 0.00006 0.00032 0.00038 2.09729 A28 2.12923 -0.00003 -0.00004 -0.00025 -0.00029 2.12893 A29 2.05599 -0.00003 -0.00002 -0.00008 -0.00010 2.05589 A30 2.07327 0.00006 -0.00005 0.00029 0.00023 2.07350 A31 2.13544 -0.00003 0.00005 -0.00015 -0.00011 2.13534 A32 2.07331 -0.00002 0.00000 -0.00011 -0.00010 2.07320 A33 2.06233 -0.00002 0.00000 -0.00009 -0.00009 2.06224 A34 2.08744 0.00007 -0.00004 0.00032 0.00028 2.08772 A35 2.13250 -0.00005 0.00005 -0.00026 -0.00021 2.13229 A36 2.07475 0.00001 0.00006 -0.00018 -0.00011 2.07463 A37 2.06412 -0.00002 -0.00002 -0.00001 -0.00003 2.06409 A38 2.14329 0.00002 -0.00003 0.00018 0.00014 2.14343 A39 2.07241 -0.00001 -0.00016 0.00043 0.00027 2.07268 A40 2.04432 -0.00005 -0.00010 0.00002 -0.00008 2.04424 A41 2.08354 0.00002 -0.00003 0.00020 0.00018 2.08371 A42 2.15469 0.00003 0.00013 -0.00025 -0.00013 2.15457 A43 2.23722 -0.00005 -0.00020 0.00036 0.00015 2.23738 A44 2.03572 0.00002 0.00009 -0.00023 -0.00014 2.03558 A45 2.01024 0.00003 0.00011 -0.00013 -0.00002 2.01023 A46 1.96172 -0.00003 0.00006 -0.00017 -0.00011 1.96161 A47 2.19345 -0.00002 -0.00012 0.00019 0.00007 2.19352 A48 2.12696 0.00004 0.00005 -0.00004 0.00002 2.12698 A49 1.95340 0.00002 0.00001 0.00005 0.00006 1.95346 A50 2.09873 -0.00003 0.00001 -0.00010 -0.00009 2.09864 A51 2.23103 0.00000 -0.00002 0.00006 0.00004 2.23107 A52 1.99548 -0.00004 0.00001 -0.00009 -0.00008 1.99540 A53 2.10043 0.00003 0.00000 0.00007 0.00008 2.10051 A54 2.18724 0.00001 -0.00001 0.00001 -0.00000 2.18724 A55 2.12198 -0.00000 0.00001 -0.00003 -0.00002 2.12195 A56 2.08337 -0.00001 -0.00001 0.00001 0.00001 2.08338 A57 2.07784 0.00001 0.00000 0.00001 0.00002 2.07786 A58 2.10637 -0.00000 -0.00000 0.00000 0.00000 2.10638 A59 2.10818 0.00001 -0.00000 0.00008 0.00008 2.10826 A60 2.06862 -0.00001 0.00001 -0.00009 -0.00008 2.06854 A61 2.09073 -0.00002 0.00001 -0.00010 -0.00009 2.09065 A62 2.09818 0.00000 0.00000 -0.00003 -0.00003 2.09815 A63 2.09427 0.00002 -0.00001 0.00013 0.00011 2.09438 A64 2.09415 0.00003 -0.00001 0.00014 0.00013 2.09428 A65 2.09400 -0.00003 -0.00000 -0.00008 -0.00008 2.09391 A66 2.09504 -0.00000 0.00001 -0.00006 -0.00004 2.09499 A67 2.09026 -0.00002 0.00001 -0.00010 -0.00009 2.09018 A68 2.09354 0.00002 -0.00001 0.00013 0.00012 2.09366 A69 2.09938 -0.00000 0.00000 -0.00004 -0.00003 2.09935 A70 2.10700 0.00001 -0.00001 0.00004 0.00003 2.10703 A71 2.08028 0.00001 -0.00001 0.00007 0.00006 2.08034 A72 2.09590 -0.00002 0.00001 -0.00010 -0.00009 2.09581 A73 3.14138 0.00005 0.00067 0.00007 0.00074 3.14212 A74 3.14194 -0.00004 -0.00012 -0.00133 -0.00145 3.14049 D1 -0.00827 0.00007 0.00080 0.00136 0.00216 -0.00611 D2 3.08468 0.00004 0.00065 0.00085 0.00150 3.08618 D3 0.00316 -0.00007 -0.00080 -0.00157 -0.00237 0.00079 D4 3.13747 -0.00002 -0.00024 -0.00037 -0.00060 3.13687 D5 -2.91529 0.00002 -0.00034 0.00202 0.00168 -2.91361 D6 -0.81494 -0.00001 -0.00024 0.00214 0.00191 -0.81304 D7 1.28051 0.00005 -0.00030 0.00241 0.00211 1.28263 D8 0.00080 0.00009 0.00042 0.00177 0.00220 0.00300 D9 3.13624 -0.00000 -0.00010 0.00003 -0.00007 3.13618 D10 -0.00345 -0.00004 -0.00014 -0.00085 -0.00098 -0.00443 D11 3.13787 -0.00002 -0.00018 -0.00026 -0.00044 3.13744 D12 -0.00412 0.00006 0.00040 0.00124 0.00164 -0.00248 D13 -3.12215 0.00005 0.00027 0.00103 0.00130 -3.12086 D14 0.00206 -0.00010 -0.00051 -0.00189 -0.00241 -0.00035 D15 -3.13350 -0.00001 -0.00000 -0.00018 -0.00019 -3.13368 D16 0.00500 -0.00001 -0.00017 -0.00024 -0.00040 0.00460 D17 -3.13633 -0.00003 -0.00013 -0.00080 -0.00093 -3.13726 D18 3.12049 0.00000 -0.00002 -0.00001 -0.00003 3.12046 D19 -0.02085 -0.00002 0.00001 -0.00057 -0.00055 -0.02140 D20 1.78990 0.00001 0.00008 -0.00005 0.00002 1.78992 D21 -0.32573 -0.00001 0.00008 -0.00030 -0.00022 -0.32595 D22 -2.40119 0.00002 0.00004 0.00002 0.00006 -2.40112 D23 -1.32296 -0.00001 -0.00008 -0.00032 -0.00040 -1.32336 D24 2.84459 -0.00003 -0.00008 -0.00056 -0.00064 2.84395 D25 0.76913 0.00000 -0.00011 -0.00024 -0.00035 0.76878 D26 0.01129 -0.00004 -0.00056 -0.00075 -0.00131 0.00997 D27 -3.08378 -0.00002 -0.00042 -0.00027 -0.00069 -3.08447 D28 -0.00904 -0.00001 -0.00006 -0.00047 -0.00052 -0.00956 D29 3.14053 0.00000 0.00019 -0.00000 0.00019 3.14072 D30 1.12960 0.00005 -0.00040 0.00085 0.00045 1.13004 D31 -0.98238 -0.00000 -0.00055 0.00039 -0.00015 -0.98253 D32 -3.04518 -0.00004 -0.00056 0.00052 -0.00004 -3.04522 D33 -3.06157 0.00005 -0.00040 0.00103 0.00063 -3.06094 D34 1.10965 0.00000 -0.00054 0.00057 0.00003 1.10968 D35 -0.95316 -0.00004 -0.00055 0.00070 0.00015 -0.95302 D36 -0.97411 0.00003 -0.00037 0.00075 0.00037 -0.97374 D37 -3.08609 -0.00002 -0.00052 0.00029 -0.00023 -3.08631 D38 1.13429 -0.00006 -0.00053 0.00042 -0.00011 1.13418 D39 -0.03835 -0.00001 -0.00002 0.00023 0.00021 -0.03814 D40 -3.12928 0.00001 0.00001 0.00039 0.00040 -3.12888 D41 1.99957 0.00005 0.00010 0.00046 0.00056 2.00013 D42 -1.09136 0.00006 0.00013 0.00062 0.00075 -1.09061 D43 -2.18569 0.00004 0.00013 0.00014 0.00026 -2.18542 D44 1.00657 0.00005 0.00015 0.00030 0.00045 1.00702 D45 0.12811 -0.00001 -0.00035 0.00106 0.00071 0.12882 D46 -3.01526 -0.00001 -0.00030 0.00092 0.00062 -3.01464 D47 -1.90370 -0.00002 -0.00032 0.00130 0.00098 -1.90272 D48 1.23611 -0.00001 -0.00027 0.00116 0.00089 1.23700 D49 2.27403 0.00004 -0.00035 0.00151 0.00117 2.27520 D50 -0.86934 0.00004 -0.00030 0.00137 0.00108 -0.86826 D51 -3.11159 -0.00000 0.00001 -0.00016 -0.00015 -3.11174 D52 -0.02249 0.00002 -0.00007 0.00044 0.00038 -0.02211 D53 -0.01857 -0.00002 -0.00002 -0.00032 -0.00034 -0.01891 D54 3.07053 0.00000 -0.00010 0.00029 0.00019 3.07072 D55 0.04662 0.00006 -0.00021 0.00138 0.00117 0.04779 D56 -3.13373 0.00001 -0.00004 0.00046 0.00042 -3.13331 D57 -3.04544 0.00007 -0.00018 0.00152 0.00134 -3.04410 D58 0.05739 0.00002 -0.00002 0.00061 0.00059 0.05798 D59 -3.14089 0.00002 -0.00009 0.00062 0.00054 -3.14035 D60 -0.04534 -0.00000 0.00007 -0.00027 -0.00020 -0.04554 D61 0.05131 -0.00000 -0.00002 0.00004 0.00003 0.05133 D62 -3.13633 -0.00002 0.00014 -0.00085 -0.00071 -3.13704 D63 -3.11552 -0.00000 0.00009 -0.00033 -0.00024 -3.11576 D64 0.07338 -0.00001 -0.00002 -0.00011 -0.00013 0.07325 D65 0.07276 0.00002 -0.00007 0.00059 0.00052 0.07328 D66 -3.02153 0.00001 -0.00018 0.00081 0.00062 -3.02090 D67 -0.03421 -0.00001 0.00003 -0.00031 -0.00028 -0.03450 D68 3.05781 -0.00001 0.00015 -0.00055 -0.00040 3.05741 D69 3.07147 -0.00006 0.00018 -0.00123 -0.00105 3.07042 D70 -0.03054 -0.00001 0.00001 -0.00029 -0.00027 -0.03081 D71 0.06500 0.00002 -0.00003 0.00048 0.00046 0.06546 D72 -3.12955 -0.00001 -0.00018 -0.00008 -0.00026 -3.12981 D73 -3.07484 0.00001 -0.00007 0.00062 0.00055 -3.07429 D74 0.01380 -0.00001 -0.00023 0.00006 -0.00017 0.01363 D75 0.00254 0.00007 0.00068 0.00153 0.00222 0.00476 D76 3.13569 0.00005 0.00042 0.00105 0.00147 3.13716 D77 -3.13110 0.00001 0.00006 0.00022 0.00028 -3.13081 D78 0.00206 -0.00001 -0.00020 -0.00027 -0.00046 0.00159 D79 -3.08549 -0.00001 -0.00017 -0.00056 -0.00074 -3.08622 D80 0.05610 -0.00001 -0.00016 -0.00059 -0.00075 0.05536 D81 0.06502 0.00001 0.00010 -0.00005 0.00006 0.06507 D82 -3.07658 0.00001 0.00012 -0.00007 0.00005 -3.07653 D83 -3.13937 -0.00000 -0.00000 0.00000 -0.00000 -3.13937 D84 0.00693 -0.00000 0.00000 -0.00004 -0.00004 0.00689 D85 0.00223 -0.00000 -0.00002 0.00003 0.00001 0.00223 D86 -3.13466 -0.00000 -0.00002 -0.00002 -0.00003 -3.13469 D87 3.13954 -0.00000 -0.00000 -0.00001 -0.00001 3.13953 D88 -0.00088 0.00000 -0.00001 0.00003 0.00001 -0.00087 D89 -0.00205 -0.00000 0.00001 -0.00004 -0.00002 -0.00207 D90 3.14070 0.00000 0.00000 0.00000 0.00000 3.14071 D91 -0.00075 0.00000 0.00001 -0.00001 -0.00001 -0.00076 D92 -3.14082 0.00000 0.00001 -0.00002 -0.00001 -3.14082 D93 3.13624 0.00000 0.00000 0.00003 0.00003 3.13627 D94 -0.00383 0.00000 0.00000 0.00003 0.00003 -0.00380 D95 -0.00092 0.00000 0.00001 0.00001 0.00002 -0.00090 D96 3.14110 0.00000 0.00001 0.00004 0.00005 3.14115 D97 3.13915 0.00000 0.00001 0.00001 0.00002 3.13917 D98 -0.00202 0.00000 0.00001 0.00005 0.00005 -0.00197 D99 0.00109 -0.00000 -0.00002 -0.00002 -0.00003 0.00106 D100 -3.14110 0.00000 -0.00000 0.00003 0.00002 -3.14108 D101 -3.14093 -0.00000 -0.00001 -0.00005 -0.00007 -3.14100 D102 0.00007 -0.00000 -0.00000 -0.00001 -0.00001 0.00006 D103 0.00041 0.00000 0.00000 0.00003 0.00004 0.00045 D104 3.14083 0.00000 0.00001 -0.00000 0.00001 3.14084 D105 -3.14059 -0.00000 -0.00001 -0.00001 -0.00002 -3.14061 D106 -0.00017 -0.00000 0.00000 -0.00005 -0.00004 -0.00021 Item Value Threshold Converged? Maximum Force 0.000161 0.000002 NO RMS Force 0.000038 0.000001 NO Maximum Displacement 0.005102 0.000006 NO RMS Displacement 0.000924 0.000004 NO Predicted change in Energy=-1.468103D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176614 5.333176 7.730481 2 9 0 -0.348241 7.453287 1.364586 3 9 0 2.903179 10.173051 4.811049 4 8 0 2.668194 5.921958 5.013012 5 1 0 1.719708 5.726936 4.969363 6 7 0 5.255138 6.049087 1.667052 7 7 0 4.961755 8.129215 2.529649 8 7 0 4.755897 7.178647 3.485771 9 7 0 1.852824 7.720228 8.754256 10 7 0 -0.051541 9.152478 15.999288 11 6 0 5.256239 7.398934 1.465086 12 6 0 4.932749 5.950967 2.947957 13 6 0 4.376237 7.545466 4.836009 14 6 0 2.857254 7.324570 5.113966 15 6 0 1.977351 8.111788 4.077574 16 6 0 1.169891 7.416304 3.167255 17 6 0 0.430483 8.140060 2.239083 18 6 0 0.424795 9.538319 2.218872 19 6 0 1.250477 10.224801 3.099080 20 6 0 2.011839 9.507018 3.985195 21 6 0 2.501434 7.839460 6.461831 22 6 0 2.168834 7.116985 7.592285 23 6 0 1.759806 5.492275 9.364352 24 6 0 1.630174 6.842412 9.745097 25 6 0 1.271698 7.317345 11.095392 26 6 0 1.097379 6.425205 12.167104 27 6 0 0.757371 6.892332 13.430049 28 6 0 0.586128 8.270752 13.641629 29 6 0 0.760064 9.172175 12.576862 30 6 0 1.099618 8.694883 11.318770 31 6 0 0.234825 8.757005 14.942794 32 1 0 5.486895 7.855082 0.512021 33 1 0 4.817547 5.041955 3.519076 34 1 0 1.137647 6.334847 3.130325 35 1 0 -0.263684 10.041715 1.540841 36 1 0 2.500999 8.916385 6.586070 37 1 0 1.620981 4.613996 9.978765 38 1 0 1.229277 5.358401 12.028125 39 1 0 0.625497 6.197437 14.251442 40 1 0 0.628259 10.235705 12.740875 41 1 0 1.234231 9.384674 10.494520 42 1 0 4.628866 8.593724 4.973821 43 1 0 4.940313 6.934957 5.544366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.168987 0.000000 3 F 5.698717 5.463236 0.000000 4 O 2.823642 4.975425 4.262370 0.000000 5 H 2.826231 4.500124 4.603652 0.969311 0.000000 6 N 6.837763 5.784558 5.694164 4.231298 4.848536 7 N 6.528668 5.478166 3.690500 4.037264 4.715297 8 N 5.298681 5.534173 3.762363 2.875802 3.677901 9 N 2.617436 7.715125 4.761141 4.230308 4.279760 10 N 9.376828 14.736002 11.616739 11.769939 11.684643 11 C 7.280565 5.605644 4.942478 4.633273 5.251913 12 C 5.554321 5.714270 5.041455 3.064883 3.802619 13 C 4.255648 5.863442 3.012428 2.363159 3.222108 14 C 3.357837 4.934533 2.864911 1.418892 1.966559 15 C 4.593922 3.633497 2.375700 2.479448 2.559138 16 C 5.116244 2.357054 3.647740 2.807988 2.530584 17 C 6.409604 1.357502 4.106372 4.197857 3.865190 18 C 7.150520 2.382172 3.642068 5.090984 4.875309 19 C 6.799676 3.639458 2.380113 4.918080 4.893764 20 C 5.610283 4.081100 1.385685 3.786802 3.917008 21 C 2.827797 5.852494 2.886543 2.409087 2.702095 22 C 1.789171 6.725547 4.196913 2.886191 3.002277 23 C 1.693687 8.502099 6.629444 4.465866 4.401432 24 C 2.575863 8.632511 6.087572 4.931263 4.905093 25 C 4.009790 9.865660 7.092937 6.394736 6.344946 26 C 4.694773 10.947199 8.450965 7.341781 7.258261 27 C 6.077030 12.128992 9.468621 8.685585 8.594618 28 C 6.789747 12.339654 9.325589 9.181768 9.108468 29 C 6.342865 11.397282 8.118039 8.450841 8.406226 30 C 5.033569 10.135266 6.912904 7.064852 7.036206 31 C 8.216483 13.653108 10.572490 10.609399 10.528795 32 H 8.332114 5.910762 5.525415 5.651633 6.211972 33 H 4.979485 6.094400 5.626913 2.761516 3.488429 34 H 4.821227 2.564489 4.546839 2.461211 2.022476 35 H 8.150892 2.595799 4.554177 6.133863 5.857126 36 H 3.775485 6.125578 2.211709 3.386600 3.660156 37 H 2.425021 9.281351 7.697559 5.240813 5.132493 38 H 4.400889 10.981264 8.835666 7.183306 7.085369 39 H 6.758390 12.984466 10.493539 9.465574 9.358187 40 H 7.178874 11.752248 8.249929 9.082379 9.050782 41 H 4.994260 9.465208 5.975681 6.640300 6.643952 42 H 4.923808 6.252900 2.344945 3.314228 4.084323 43 H 3.870766 6.760771 3.895243 2.543822 3.487440 6 7 8 9 10 6 N 0.000000 7 N 2.270920 0.000000 8 N 2.198383 1.363865 0.000000 9 N 8.037219 6.969824 6.039707 0.000000 10 N 15.595026 14.408726 13.549744 7.626823 0.000000 11 C 1.364873 1.324132 2.093332 8.050991 15.572106 12 C 1.324492 2.218240 1.351932 6.806565 14.332831 13 C 3.613018 2.450080 1.449772 4.663776 12.116373 14 C 4.388385 3.428568 2.505426 3.796990 11.414576 15 C 4.561715 3.362001 2.990201 4.694696 12.137820 16 C 4.561702 3.910629 3.607959 5.636785 13.006432 17 C 5.289298 4.540591 4.603015 6.681825 13.805816 18 C 5.984267 4.760900 5.092301 6.932240 13.794043 19 C 5.960251 4.299920 4.660102 6.214235 13.010015 20 C 5.277315 3.566365 3.633261 5.095277 12.195149 21 C 5.811903 4.647494 3.791597 2.385397 9.960159 22 C 6.765653 5.869864 4.853880 1.346826 8.930341 23 C 8.472060 7.994942 6.810148 2.311849 7.791048 24 C 8.889574 8.050962 7.004453 1.342349 6.876006 25 C 10.313576 9.362030 8.370496 2.445596 5.400636 26 C 11.299536 10.522243 9.450818 3.727643 4.841866 27 C 12.621769 11.748424 10.721886 4.873241 3.516189 28 C 13.043233 11.943293 11.032729 5.078781 2.596655 29 C 12.205872 10.940223 10.128612 4.232564 3.517398 30 C 10.836247 9.616899 8.776287 2.844997 4.841674 31 C 14.449279 13.297525 12.417514 6.480033 1.163866 32 H 2.156253 2.102794 3.136098 9.008834 16.498877 33 H 2.153089 3.245141 2.137841 6.585578 14.012855 34 H 4.379104 4.266658 3.732301 5.836039 13.227373 35 H 6.812811 5.651602 6.097220 7.867798 14.487319 36 H 6.324825 4.809315 4.209056 2.559678 9.756017 37 H 9.184287 8.888581 7.652718 3.346917 7.722813 38 H 11.137164 10.574964 9.419243 4.084760 5.639650 39 H 13.409789 12.646554 11.572495 5.834748 3.499373 40 H 12.710835 11.290954 10.584892 4.870351 3.500395 41 H 10.257583 8.883118 8.148082 2.486274 5.657702 42 H 4.219255 2.510092 2.057394 4.770859 11.990802 43 H 3.989667 3.242720 2.081155 4.522458 11.795821 11 12 13 14 15 11 C 0.000000 12 C 2.097656 0.000000 13 C 3.486975 2.533155 0.000000 14 C 4.367493 3.299404 1.559925 0.000000 15 C 4.252572 3.831392 2.578875 1.571003 0.000000 16 C 4.426728 4.044058 3.616915 2.577847 1.401560 17 C 4.943305 5.056188 4.760938 3.849570 2.402841 18 C 5.337417 5.807092 5.141474 4.381679 2.810728 19 C 5.167358 5.643370 4.468347 3.879798 2.439389 20 C 4.617478 4.717317 3.187781 2.598448 1.398710 21 C 5.722803 4.671725 2.498923 1.486088 2.456320 22 C 6.866887 5.528889 3.557145 2.580518 3.657798 23 C 8.846400 7.172733 5.618469 4.756834 5.904167 24 C 9.056305 7.609389 5.668712 4.815140 5.818304 25 C 10.422381 9.036093 6.990714 6.188012 7.097806 26 C 11.522910 9.996381 8.108690 7.324805 8.310199 27 C 12.792842 11.322288 9.347743 8.587990 9.510216 28 C 13.070509 11.774088 9.614048 8.875489 9.666018 29 C 12.117407 10.977400 8.697339 7.969107 8.651249 30 C 10.772747 9.606898 7.354154 6.592923 7.317468 31 C 14.446715 13.184098 10.989368 10.273016 11.022962 32 H 1.081483 3.141101 4.475074 5.326758 5.009588 33 H 3.157004 1.079700 2.862977 3.405401 4.219302 34 H 4.568162 3.818825 3.855310 2.805607 2.181720 35 H 6.120423 6.761443 6.214358 5.467207 3.896392 36 H 6.009866 5.286112 2.908376 2.197244 2.685914 37 H 9.667146 7.885909 6.529387 5.704546 6.869177 38 H 11.487297 9.824270 8.149426 7.370327 8.447012 39 H 13.652043 12.098840 10.224266 9.473364 10.440298 40 H 12.514348 11.523405 9.152684 8.462438 9.021300 41 H 10.082182 9.078546 6.728569 5.985699 6.584046 42 H 3.759301 3.343746 1.087041 2.183805 2.840080 43 H 4.117719 2.776623 1.092096 2.162447 3.509352 16 17 18 19 20 16 C 0.000000 17 C 1.389982 0.000000 18 C 2.440809 1.398416 0.000000 19 C 2.810480 2.399610 1.388444 0.000000 20 C 2.397705 2.723631 2.374781 1.371161 0.000000 21 C 3.578589 4.712833 5.020085 4.308461 3.025588 22 C 4.546248 5.720604 6.146389 5.539926 4.329897 23 C 6.515666 7.716691 8.319291 7.868281 6.716920 24 C 6.618853 7.711251 8.084857 7.466878 6.357851 25 C 7.929408 8.934131 9.189264 8.508510 7.476455 26 C 9.054547 10.097083 10.445629 9.833078 8.790760 27 C 10.284438 11.265052 11.523990 10.866344 9.880058 28 C 10.525368 11.404357 11.494004 10.742672 9.839092 29 C 9.580801 10.394400 10.369881 9.548659 8.688833 30 C 8.251479 9.121200 9.163783 8.362219 7.434584 31 C 11.888446 12.720187 12.749303 11.977459 11.126063 32 H 5.087171 5.350818 5.601025 5.500516 5.183420 33 H 4.366544 5.521138 6.419041 6.305733 5.293964 34 H 1.082567 2.133820 3.406044 3.891715 3.399660 35 H 3.404870 2.141425 1.089558 2.180439 3.382125 36 H 3.963633 4.877090 4.875433 3.928722 2.711582 37 H 7.379233 8.587961 9.267996 8.885295 7.747084 38 H 9.096895 10.207890 10.693004 10.169077 9.083620 39 H 11.164283 12.169987 12.489376 11.873729 10.875252 40 H 9.994828 10.710671 10.547051 9.661857 8.894224 41 H 7.587321 8.387330 8.316558 7.443024 6.556749 42 H 4.076090 5.031006 5.114315 4.193874 2.942842 43 H 4.483127 5.719767 6.182743 5.515195 4.197913 21 22 23 24 25 21 C 0.000000 22 C 1.382215 0.000000 23 C 3.805774 2.438690 0.000000 24 C 3.540203 2.236101 1.408773 0.000000 25 C 4.822317 3.621706 2.562348 1.475588 0.000000 26 C 6.043313 4.749268 3.027307 2.514767 1.405300 27 C 7.245334 6.010174 4.415306 3.787235 2.428126 28 C 7.443380 6.358514 5.233789 4.279386 2.803982 29 C 6.496315 5.572652 4.986118 3.768790 2.428358 30 C 5.127055 4.185652 3.809501 2.487888 1.406102 31 C 8.826445 7.775605 6.641012 5.712155 4.236771 32 H 6.656835 7.853945 9.891300 10.057310 11.404595 33 H 4.674422 5.283224 6.612096 7.222488 8.668968 34 H 3.901629 4.645876 6.321400 6.652474 8.026553 35 H 6.059039 7.147808 9.273577 9.007333 10.053309 36 H 1.084068 2.088215 4.471325 3.878035 4.939848 37 H 4.852591 3.501483 1.080810 2.240653 2.945666 38 H 6.225565 4.863339 2.719387 2.752312 2.170081 39 H 8.178839 6.897234 5.066316 4.661814 3.410633 40 H 6.976902 6.213515 5.931393 4.636049 3.411518 41 H 4.500675 3.799851 4.087087 2.679832 2.153208 42 H 2.703527 3.884440 6.093214 5.901214 7.097419 43 H 2.758260 3.450826 5.175833 5.348993 6.664746 26 27 28 29 30 26 C 0.000000 27 C 1.388828 0.000000 28 C 2.416950 1.405038 0.000000 29 C 2.797773 2.434260 1.405897 0.000000 30 C 2.423039 2.797110 2.416450 1.387768 0.000000 31 C 3.726358 2.457327 1.432789 2.458836 3.726295 32 H 12.536082 13.790240 14.020588 13.024518 11.693558 33 H 9.515325 10.869053 11.436613 10.750134 9.380944 34 H 9.037320 10.321808 10.702308 9.870667 8.521845 35 H 11.307038 12.341574 12.259182 11.117460 9.963957 36 H 6.270891 7.346910 7.339243 6.243867 4.940788 37 H 2.888506 4.224690 5.278197 5.316793 4.326786 38 H 1.083874 2.130970 3.390992 3.881514 3.413519 39 H 2.149189 1.083953 2.161494 3.416342 3.881055 40 H 3.881906 3.416105 2.161983 1.084143 2.149114 41 H 3.402165 3.880270 3.400758 2.146192 1.083199 42 H 8.301638 9.454682 9.569689 8.550350 7.261144 43 H 7.673894 8.926523 9.290261 8.481488 7.154860 31 32 33 34 35 31 C 0.000000 32 H 15.383267 0.000000 33 H 12.857071 4.171821 0.000000 34 H 12.091995 5.299301 3.919740 0.000000 35 H 13.472614 6.237707 7.397967 4.269784 0.000000 36 H 8.660010 6.850986 5.457477 4.523852 5.862096 37 H 6.612680 10.727029 7.220025 7.077857 10.208362 38 H 4.586365 12.529220 9.240115 8.951685 11.582119 39 H 2.679922 14.668083 11.579814 11.133751 13.308963 40 H 2.681378 13.372306 11.382739 10.384548 11.237168 41 H 4.602165 10.957878 8.964161 7.971332 9.101858 42 H 10.895626 4.603201 3.842779 4.548584 6.149722 43 H 10.667329 5.144888 2.774947 4.544006 7.263727 36 37 38 39 40 36 H 0.000000 37 H 5.549357 0.000000 38 H 6.625141 2.215276 0.000000 39 H 8.346743 4.664123 2.451871 0.000000 40 H 6.567296 6.341795 4.965615 4.311545 0.000000 41 H 4.135212 4.814037 4.308462 4.964222 2.477411 42 H 2.689104 7.066475 8.472764 10.384768 8.889775 43 H 3.310809 6.005723 7.635211 9.745499 9.015458 41 42 43 41 H 0.000000 42 H 6.528956 0.000000 43 H 6.651329 1.781580 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): 0.3100024 0.0578092 0.0546098 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 2787.6654328826 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67606.chk" B after Tr= 0.001415 -0.000710 0.000432 Rot= 1.000000 0.000015 0.000003 -0.000033 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 3.44D-15 for 1980. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2929 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1980. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 1966 1850. Error on total polarization charges = 0.01037 SCF Done: E(RB3LYP) = -1754.75193554 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000096031 0.000025445 -0.000014131 2 9 -0.000002549 -0.000013787 -0.000022434 3 9 0.000004101 0.000001564 -0.000009727 4 8 -0.000003508 -0.000012705 0.000052303 5 1 0.000022914 0.000019101 0.000012171 6 7 -0.000100581 0.000051923 -0.000048339 7 7 -0.000108951 -0.000116412 -0.000079398 8 7 0.000046806 -0.000025945 0.000076308 9 7 -0.000005533 0.000002919 0.000003160 10 7 0.000030349 -0.000000838 0.000021624 11 6 0.000176704 0.000096191 -0.000097327 12 6 -0.000004925 0.000011054 0.000100314 13 6 -0.000020452 -0.000037745 0.000025226 14 6 -0.000080245 0.000081444 -0.000036262 15 6 0.000051827 -0.000076910 0.000056432 16 6 0.000029964 0.000043850 0.000011006 17 6 -0.000027303 0.000037891 -0.000008739 18 6 0.000003001 -0.000052532 0.000011177 19 6 0.000005161 0.000064077 0.000029205 20 6 0.000006027 -0.000008945 -0.000051326 21 6 0.000016668 -0.000064261 0.000005455 22 6 0.000054180 -0.000025421 0.000002177 23 6 0.000088200 0.000001867 -0.000050918 24 6 -0.000057281 0.000017193 0.000034656 25 6 -0.000005012 0.000018249 -0.000003864 26 6 0.000007023 -0.000008429 -0.000041410 27 6 -0.000006413 0.000026911 0.000032426 28 6 0.000030124 -0.000025633 0.000004982 29 6 -0.000001911 0.000017028 0.000024889 30 6 0.000012530 -0.000045925 -0.000025534 31 6 -0.000058092 0.000008055 -0.000022450 32 1 0.000003162 0.000000176 -0.000019936 33 1 -0.000002730 0.000005707 0.000020808 34 1 -0.000013179 -0.000005856 0.000010372 35 1 -0.000008531 -0.000005244 -0.000008445 36 1 -0.000010140 -0.000003481 0.000004595 37 1 0.000003377 -0.000009882 -0.000003028 38 1 -0.000001462 0.000000300 -0.000001069 39 1 0.000001213 0.000003249 -0.000002257 40 1 0.000003727 -0.000007209 0.000001519 41 1 0.000001098 0.000003700 -0.000004336 42 1 0.000016847 0.000003126 -0.000003644 43 1 -0.000000172 0.000006139 0.000013772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176704 RMS 0.000040855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122546 RMS 0.000029068 Search for a local minimum. Step number 9 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 DE= -8.02D-07 DEPred=-1.47D-06 R= 5.47D-01 TightC=F SS= 1.41D+00 RLast= 8.60D-03 DXNew= 2.2474D-01 2.5803D-02 Trust test= 5.47D-01 RLast= 8.60D-03 DXMaxT set to 1.34D-01 ITU= 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00235 0.00804 0.01010 0.01074 0.01083 Eigenvalues --- 0.01188 0.01446 0.01494 0.01594 0.01655 Eigenvalues --- 0.01703 0.01733 0.01761 0.01940 0.01979 Eigenvalues --- 0.02020 0.02021 0.02049 0.02085 0.02093 Eigenvalues --- 0.02100 0.02129 0.02129 0.02153 0.02162 Eigenvalues --- 0.02165 0.02168 0.02235 0.02244 0.02290 Eigenvalues --- 0.02329 0.02405 0.02443 0.02451 0.03351 Eigenvalues --- 0.04412 0.04987 0.05444 0.06772 0.06969 Eigenvalues --- 0.07642 0.08256 0.09411 0.11804 0.12986 Eigenvalues --- 0.15815 0.15911 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16006 0.16010 0.16070 Eigenvalues --- 0.16189 0.17378 0.20008 0.21257 0.22036 Eigenvalues --- 0.22407 0.22924 0.23243 0.23500 0.23573 Eigenvalues --- 0.23699 0.23988 0.24478 0.24829 0.24928 Eigenvalues --- 0.24998 0.24999 0.25057 0.25515 0.25776 Eigenvalues --- 0.26108 0.26455 0.27233 0.31961 0.33232 Eigenvalues --- 0.34158 0.34377 0.34800 0.34996 0.35127 Eigenvalues --- 0.35323 0.35382 0.35397 0.35492 0.35556 Eigenvalues --- 0.35648 0.35872 0.35912 0.36321 0.37034 Eigenvalues --- 0.38829 0.39851 0.40576 0.41156 0.41885 Eigenvalues --- 0.42470 0.43115 0.43711 0.44764 0.44911 Eigenvalues --- 0.45501 0.45803 0.46082 0.46168 0.47742 Eigenvalues --- 0.48083 0.48709 0.50356 0.50580 0.51160 Eigenvalues --- 0.52398 0.52702 0.53103 0.54566 0.54937 Eigenvalues --- 0.58911 0.64187 1.25502 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-1.10854629D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.73524 0.24677 0.01996 -0.00028 -0.00702 RFO-DIIS coefs: 0.00533 Iteration 1 RMS(Cart)= 0.00158648 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38104 -0.00004 -0.00005 -0.00002 -0.00007 3.38097 R2 3.20060 -0.00005 -0.00001 -0.00011 -0.00013 3.20048 R3 2.56531 0.00002 0.00003 -0.00001 0.00002 2.56533 R4 2.61856 -0.00000 0.00006 -0.00004 0.00002 2.61858 R5 1.83173 -0.00003 0.00005 -0.00013 -0.00008 1.83165 R6 2.68132 -0.00001 -0.00016 0.00026 0.00011 2.68142 R7 2.57924 0.00001 -0.00003 0.00007 0.00004 2.57927 R8 2.50293 0.00012 0.00006 -0.00001 0.00005 2.50298 R9 2.57733 0.00007 0.00003 0.00001 0.00004 2.57737 R10 2.50225 0.00000 0.00002 -0.00003 -0.00001 2.50223 R11 2.55478 -0.00006 -0.00003 -0.00002 -0.00005 2.55473 R12 2.73967 0.00004 0.00002 0.00002 0.00005 2.73972 R13 2.54513 0.00001 0.00002 -0.00001 0.00001 2.54514 R14 2.53667 0.00000 -0.00006 0.00008 0.00002 2.53670 R15 2.19939 0.00001 -0.00001 0.00003 0.00002 2.19940 R16 2.04371 0.00002 0.00003 -0.00002 0.00000 2.04371 R17 2.04034 0.00001 0.00002 -0.00003 -0.00001 2.04033 R18 2.94783 0.00001 0.00001 0.00005 0.00005 2.94788 R19 2.05421 0.00001 0.00000 -0.00000 0.00000 2.05421 R20 2.06376 0.00001 0.00003 -0.00006 -0.00002 2.06374 R21 2.96877 -0.00005 0.00003 -0.00025 -0.00022 2.96855 R22 2.80830 -0.00005 0.00000 -0.00009 -0.00009 2.80821 R23 2.64857 -0.00002 0.00004 -0.00009 -0.00005 2.64851 R24 2.64318 0.00003 -0.00004 0.00009 0.00005 2.64323 R25 2.62669 0.00001 -0.00000 0.00002 0.00001 2.62670 R26 2.04576 0.00001 0.00001 -0.00002 -0.00000 2.04575 R27 2.64262 -0.00003 -0.00007 0.00007 -0.00000 2.64262 R28 2.62378 0.00004 0.00004 0.00002 0.00006 2.62384 R29 2.05897 0.00001 0.00001 -0.00001 0.00000 2.05897 R30 2.59112 0.00002 0.00007 -0.00010 -0.00003 2.59109 R31 2.61201 -0.00004 -0.00000 -0.00008 -0.00008 2.61193 R32 2.04859 -0.00000 0.00000 0.00001 0.00001 2.04860 R33 2.66220 0.00002 0.00005 -0.00002 0.00003 2.66222 R34 2.04243 0.00001 0.00001 -0.00002 -0.00000 2.04243 R35 2.78846 -0.00002 -0.00004 0.00005 0.00000 2.78846 R36 2.65563 -0.00001 -0.00002 0.00002 -0.00000 2.65563 R37 2.65715 -0.00003 -0.00002 -0.00001 -0.00003 2.65712 R38 2.62450 0.00004 0.00000 0.00005 0.00005 2.62455 R39 2.04823 -0.00000 0.00003 -0.00006 -0.00003 2.04819 R40 2.65514 -0.00002 -0.00001 -0.00001 -0.00002 2.65512 R41 2.04838 -0.00000 0.00002 -0.00004 -0.00002 2.04835 R42 2.65676 -0.00000 -0.00002 0.00003 0.00002 2.65678 R43 2.70758 0.00001 0.00004 -0.00005 -0.00002 2.70756 R44 2.62250 0.00003 0.00002 0.00000 0.00002 2.62252 R45 2.04873 -0.00001 0.00001 -0.00004 -0.00003 2.04871 R46 2.04695 0.00001 0.00001 -0.00001 -0.00000 2.04695 A1 1.55058 -0.00001 -0.00001 0.00000 -0.00001 1.55057 A2 1.90972 -0.00003 -0.00004 -0.00001 -0.00005 1.90967 A3 1.78909 0.00007 0.00013 -0.00008 0.00004 1.78914 A4 1.78523 0.00011 0.00014 -0.00003 0.00011 1.78534 A5 1.91164 -0.00005 -0.00007 -0.00000 -0.00007 1.91158 A6 2.11308 0.00006 0.00007 0.00003 0.00009 2.11317 A7 2.25819 -0.00001 -0.00000 -0.00003 -0.00003 2.25815 A8 1.96367 -0.00002 -0.00004 0.00003 -0.00001 1.96366 A9 2.01119 -0.00012 -0.00017 0.00006 -0.00011 2.01108 A10 2.15042 0.00005 0.00008 -0.00005 0.00004 2.15046 A11 2.12154 0.00007 0.00009 -0.00001 0.00008 2.12162 A12 1.92761 -0.00001 -0.00004 0.00006 0.00002 1.92763 A13 2.21417 0.00003 -0.00001 0.00009 0.00009 2.21425 A14 2.14141 -0.00002 0.00004 -0.00015 -0.00011 2.14130 A15 1.96614 0.00001 -0.00003 0.00009 0.00007 1.96621 A16 1.87675 -0.00001 -0.00000 -0.00006 -0.00006 1.87669 A17 1.90433 0.00001 -0.00002 0.00007 0.00005 1.90438 A18 1.91800 0.00001 -0.00002 0.00010 0.00008 1.91808 A19 1.88411 -0.00001 0.00001 -0.00003 -0.00003 1.88408 A20 1.91433 -0.00000 0.00007 -0.00018 -0.00011 1.91421 A21 1.83077 0.00002 -0.00002 -0.00000 -0.00003 1.83074 A22 1.95387 0.00001 -0.00012 0.00035 0.00023 1.95410 A23 1.95533 -0.00007 0.00005 -0.00060 -0.00055 1.95478 A24 1.93572 -0.00003 0.00003 0.00009 0.00012 1.93585 A25 1.92378 0.00002 0.00007 -0.00006 0.00000 1.92378 A26 1.86567 0.00005 -0.00000 0.00021 0.00021 1.86588 A27 2.09729 -0.00003 -0.00012 0.00025 0.00013 2.09741 A28 2.12893 0.00006 0.00011 -0.00011 -0.00000 2.12893 A29 2.05589 -0.00003 0.00002 -0.00014 -0.00012 2.05577 A30 2.07350 0.00003 -0.00007 0.00017 0.00010 2.07360 A31 2.13534 -0.00002 0.00003 -0.00005 -0.00002 2.13532 A32 2.07320 -0.00001 0.00003 -0.00010 -0.00007 2.07313 A33 2.06224 -0.00000 0.00002 -0.00004 -0.00002 2.06221 A34 2.08772 0.00001 -0.00007 0.00016 0.00009 2.08781 A35 2.13229 -0.00001 0.00006 -0.00014 -0.00007 2.13222 A36 2.07463 0.00002 0.00005 0.00001 0.00006 2.07469 A37 2.06409 -0.00002 -0.00000 -0.00010 -0.00011 2.06398 A38 2.14343 0.00001 -0.00005 0.00009 0.00005 2.14348 A39 2.07268 -0.00003 -0.00011 0.00000 -0.00011 2.07257 A40 2.04424 -0.00000 0.00002 -0.00013 -0.00011 2.04413 A41 2.08371 -0.00002 -0.00008 0.00008 0.00000 2.08371 A42 2.15457 0.00002 0.00006 0.00006 0.00012 2.15469 A43 2.23738 -0.00012 -0.00008 -0.00023 -0.00031 2.23707 A44 2.03558 0.00007 0.00006 0.00007 0.00013 2.03572 A45 2.01023 0.00005 0.00002 0.00016 0.00018 2.01040 A46 1.96161 0.00003 0.00005 -0.00002 0.00002 1.96163 A47 2.19352 -0.00008 -0.00005 -0.00012 -0.00017 2.19336 A48 2.12698 0.00006 0.00001 0.00017 0.00017 2.12715 A49 1.95346 0.00002 -0.00001 0.00008 0.00006 1.95353 A50 2.09864 -0.00002 0.00002 -0.00008 -0.00007 2.09857 A51 2.23107 -0.00000 -0.00001 0.00001 -0.00000 2.23107 A52 1.99540 -0.00002 0.00002 -0.00009 -0.00007 1.99534 A53 2.10051 0.00000 -0.00002 0.00006 0.00004 2.10055 A54 2.18724 0.00002 -0.00000 0.00003 0.00003 2.18727 A55 2.12195 0.00000 0.00000 0.00001 0.00001 2.12196 A56 2.08338 -0.00000 -0.00000 -0.00002 -0.00002 2.08336 A57 2.07786 0.00000 -0.00000 0.00001 0.00001 2.07786 A58 2.10638 -0.00000 -0.00000 0.00000 -0.00000 2.10637 A59 2.10826 0.00000 -0.00002 0.00004 0.00002 2.10828 A60 2.06854 0.00000 0.00002 -0.00004 -0.00002 2.06852 A61 2.09065 0.00000 0.00002 -0.00004 -0.00002 2.09063 A62 2.09815 0.00000 0.00000 -0.00001 -0.00000 2.09815 A63 2.09438 -0.00000 -0.00003 0.00004 0.00002 2.09440 A64 2.09428 -0.00000 -0.00003 0.00005 0.00002 2.09430 A65 2.09391 0.00001 0.00002 -0.00003 -0.00001 2.09390 A66 2.09499 -0.00000 0.00001 -0.00002 -0.00001 2.09498 A67 2.09018 -0.00000 0.00002 -0.00004 -0.00002 2.09016 A68 2.09366 -0.00000 -0.00003 0.00005 0.00002 2.09368 A69 2.09935 0.00000 0.00001 -0.00001 -0.00000 2.09935 A70 2.10703 0.00000 -0.00001 0.00002 0.00001 2.10704 A71 2.08034 -0.00000 -0.00001 0.00002 0.00001 2.08035 A72 2.09581 -0.00000 0.00002 -0.00004 -0.00002 2.09579 A73 3.14212 -0.00002 -0.00020 0.00002 -0.00018 3.14194 A74 3.14049 0.00006 0.00036 0.00133 0.00169 3.14218 D1 -0.00611 -0.00004 -0.00039 -0.00044 -0.00083 -0.00694 D2 3.08618 -0.00001 -0.00026 0.00005 -0.00021 3.08598 D3 0.00079 0.00004 0.00044 0.00036 0.00080 0.00159 D4 3.13687 0.00001 0.00011 0.00018 0.00029 3.13716 D5 -2.91361 -0.00000 -0.00056 0.00067 0.00011 -2.91350 D6 -0.81304 -0.00002 -0.00060 0.00097 0.00036 -0.81267 D7 1.28263 0.00000 -0.00066 0.00107 0.00041 1.28304 D8 0.00300 -0.00007 -0.00049 -0.00058 -0.00108 0.00192 D9 3.13618 0.00000 0.00000 0.00007 0.00008 3.13625 D10 -0.00443 0.00004 0.00023 0.00033 0.00056 -0.00387 D11 3.13744 0.00002 0.00009 0.00033 0.00041 3.13785 D12 -0.00248 -0.00004 -0.00035 -0.00033 -0.00068 -0.00316 D13 -3.12086 -0.00003 -0.00029 -0.00010 -0.00039 -3.12125 D14 -0.00035 0.00007 0.00053 0.00057 0.00110 0.00075 D15 -3.13368 0.00000 0.00004 -0.00007 -0.00003 -3.13371 D16 0.00460 0.00000 0.00007 -0.00001 0.00006 0.00466 D17 -3.13726 0.00001 0.00021 -0.00000 0.00020 -3.13706 D18 3.12046 -0.00001 0.00001 -0.00026 -0.00025 3.12021 D19 -0.02140 0.00000 0.00014 -0.00025 -0.00011 -0.02150 D20 1.78992 -0.00001 0.00004 -0.00041 -0.00037 1.78955 D21 -0.32595 -0.00002 0.00008 -0.00055 -0.00047 -0.32642 D22 -2.40112 -0.00001 0.00001 -0.00034 -0.00033 -2.40145 D23 -1.32336 0.00001 0.00011 -0.00013 -0.00002 -1.32338 D24 2.84395 -0.00000 0.00015 -0.00028 -0.00013 2.84383 D25 0.76878 0.00001 0.00008 -0.00007 0.00002 0.76880 D26 0.00997 0.00003 0.00022 0.00040 0.00062 0.01059 D27 -3.08447 0.00000 0.00010 -0.00006 0.00004 -3.08443 D28 -0.00956 0.00000 0.00012 -0.00012 -0.00000 -0.00956 D29 3.14072 -0.00001 -0.00001 -0.00024 -0.00024 3.14048 D30 1.13004 0.00003 -0.00020 0.00020 -0.00000 1.13004 D31 -0.98253 0.00002 -0.00006 -0.00027 -0.00033 -0.98286 D32 -3.04522 -0.00004 -0.00012 -0.00055 -0.00067 -3.04589 D33 -3.06094 0.00003 -0.00024 0.00026 0.00002 -3.06092 D34 1.10968 0.00001 -0.00010 -0.00021 -0.00030 1.10937 D35 -0.95302 -0.00004 -0.00016 -0.00049 -0.00065 -0.95366 D36 -0.97374 0.00002 -0.00017 0.00008 -0.00008 -0.97383 D37 -3.08631 0.00001 -0.00002 -0.00039 -0.00041 -3.08672 D38 1.13418 -0.00005 -0.00009 -0.00067 -0.00075 1.13343 D39 -0.03814 -0.00001 -0.00008 0.00040 0.00032 -0.03782 D40 -3.12888 -0.00001 -0.00015 0.00036 0.00021 -3.12867 D41 2.00013 0.00001 -0.00017 0.00068 0.00051 2.00064 D42 -1.09061 0.00001 -0.00023 0.00063 0.00040 -1.09021 D43 -2.18542 0.00004 -0.00006 0.00078 0.00072 -2.18470 D44 1.00702 0.00004 -0.00013 0.00074 0.00061 1.00763 D45 0.12882 -0.00003 -0.00027 -0.00097 -0.00124 0.12759 D46 -3.01464 -0.00002 -0.00025 -0.00073 -0.00098 -3.01563 D47 -1.90272 -0.00001 -0.00032 -0.00055 -0.00087 -1.90358 D48 1.23700 -0.00001 -0.00029 -0.00032 -0.00062 1.23639 D49 2.27520 -0.00002 -0.00040 -0.00075 -0.00115 2.27405 D50 -0.86826 -0.00002 -0.00037 -0.00052 -0.00090 -0.86916 D51 -3.11174 -0.00001 0.00002 -0.00024 -0.00022 -3.11196 D52 -0.02211 0.00000 -0.00009 0.00016 0.00008 -0.02204 D53 -0.01891 -0.00001 0.00009 -0.00020 -0.00011 -0.01902 D54 3.07072 0.00000 -0.00002 0.00021 0.00019 3.07091 D55 0.04779 0.00001 -0.00030 0.00052 0.00022 0.04801 D56 -3.13331 0.00001 -0.00010 0.00058 0.00047 -3.13284 D57 -3.04410 0.00001 -0.00036 0.00046 0.00010 -3.04400 D58 0.05798 0.00001 -0.00017 0.00052 0.00036 0.05833 D59 -3.14035 -0.00001 -0.00016 0.00016 -0.00000 -3.14035 D60 -0.04554 -0.00000 0.00006 -0.00021 -0.00015 -0.04569 D61 0.05133 -0.00001 -0.00005 -0.00024 -0.00029 0.05104 D62 -3.13704 -0.00001 0.00017 -0.00060 -0.00044 -3.13748 D63 -3.11576 0.00001 0.00008 -0.00004 0.00004 -3.11572 D64 0.07325 0.00000 0.00003 0.00000 0.00003 0.07328 D65 0.07328 0.00001 -0.00014 0.00033 0.00019 0.07347 D66 -3.02090 0.00000 -0.00020 0.00038 0.00018 -3.02072 D67 -0.03450 0.00000 0.00007 -0.00003 0.00004 -0.03445 D68 3.05741 0.00000 0.00013 -0.00009 0.00004 3.05745 D69 3.07042 -0.00001 0.00028 -0.00035 -0.00007 3.07035 D70 -0.03081 -0.00001 0.00008 -0.00041 -0.00032 -0.03114 D71 0.06546 -0.00004 -0.00011 -0.00086 -0.00097 0.06449 D72 -3.12981 -0.00001 0.00003 -0.00033 -0.00030 -3.13011 D73 -3.07429 -0.00005 -0.00013 -0.00108 -0.00122 -3.07550 D74 0.01363 -0.00002 0.00001 -0.00056 -0.00055 0.01308 D75 0.00476 -0.00004 -0.00042 -0.00022 -0.00065 0.00411 D76 3.13716 -0.00002 -0.00029 -0.00010 -0.00039 3.13677 D77 -3.13081 -0.00000 -0.00006 -0.00003 -0.00009 -3.13090 D78 0.00159 0.00001 0.00007 0.00009 0.00017 0.00176 D79 -3.08622 0.00000 0.00016 -0.00028 -0.00012 -3.08634 D80 0.05536 0.00000 0.00016 -0.00035 -0.00019 0.05517 D81 0.06507 -0.00001 0.00002 -0.00040 -0.00039 0.06469 D82 -3.07653 -0.00001 0.00002 -0.00048 -0.00046 -3.07699 D83 -3.13937 -0.00000 -0.00000 -0.00006 -0.00006 -3.13944 D84 0.00689 -0.00000 0.00001 -0.00008 -0.00007 0.00682 D85 0.00223 -0.00000 -0.00001 0.00001 0.00000 0.00224 D86 -3.13469 0.00000 0.00000 -0.00000 0.00000 -3.13469 D87 3.13953 0.00000 0.00000 0.00006 0.00006 3.13959 D88 -0.00087 0.00000 -0.00000 0.00006 0.00006 -0.00081 D89 -0.00207 0.00000 0.00001 -0.00002 -0.00001 -0.00208 D90 3.14071 -0.00000 0.00000 -0.00001 -0.00001 3.14070 D91 -0.00076 0.00000 0.00000 0.00001 0.00002 -0.00074 D92 -3.14082 -0.00000 0.00000 -0.00001 -0.00001 -3.14083 D93 3.13627 0.00000 -0.00001 0.00003 0.00002 3.13629 D94 -0.00380 -0.00000 -0.00001 0.00001 -0.00000 -0.00380 D95 -0.00090 -0.00000 -0.00000 -0.00003 -0.00004 -0.00094 D96 3.14115 -0.00000 -0.00001 -0.00005 -0.00006 3.14109 D97 3.13917 -0.00000 -0.00000 -0.00001 -0.00001 3.13915 D98 -0.00197 -0.00000 -0.00001 -0.00002 -0.00004 -0.00200 D99 0.00106 0.00000 0.00001 0.00003 0.00004 0.00109 D100 -3.14108 0.00000 -0.00001 0.00003 0.00003 -3.14105 D101 -3.14100 0.00000 0.00001 0.00004 0.00006 -3.14094 D102 0.00006 0.00000 0.00000 0.00005 0.00005 0.00011 D103 0.00045 -0.00000 -0.00001 -0.00001 -0.00001 0.00043 D104 3.14084 -0.00000 -0.00000 -0.00001 -0.00001 3.14083 D105 -3.14061 -0.00000 0.00000 -0.00001 -0.00001 -3.14061 D106 -0.00021 0.00000 0.00001 -0.00001 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000123 0.000002 NO RMS Force 0.000029 0.000001 NO Maximum Displacement 0.005392 0.000006 NO RMS Displacement 0.001587 0.000004 NO Predicted change in Energy=-5.542272D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.173988 5.334431 7.728869 2 9 0 -0.349298 7.451407 1.365760 3 9 0 2.903482 10.173843 4.808793 4 8 0 2.669013 5.922958 5.014299 5 1 0 1.720637 5.727623 4.970651 6 7 0 5.256132 6.048001 1.668412 7 7 0 4.961796 8.128761 2.528980 8 7 0 4.756519 7.179061 3.486118 9 7 0 1.852609 7.721174 8.754099 10 7 0 -0.048688 9.150764 16.000521 11 6 0 5.257338 7.397691 1.465260 12 6 0 4.933892 5.950975 2.949466 13 6 0 4.376529 7.546938 4.836001 14 6 0 2.857569 7.325782 5.114035 15 6 0 1.977391 8.112044 4.077325 16 6 0 1.169610 7.415940 3.167807 17 6 0 0.429702 8.138940 2.239432 18 6 0 0.423742 9.537184 2.218420 19 6 0 1.249763 10.224413 3.097778 20 6 0 2.011739 9.507231 3.983827 21 6 0 2.501663 7.840898 6.461739 22 6 0 2.168377 7.118302 7.591862 23 6 0 1.758072 5.492974 9.362953 24 6 0 1.629253 6.842987 9.744470 25 6 0 1.271208 7.317412 11.095060 26 6 0 1.096045 6.424780 12.166224 27 6 0 0.756528 6.891471 13.429491 28 6 0 0.586633 8.269921 13.641899 29 6 0 0.761448 9.171841 12.577686 30 6 0 1.100498 8.694968 11.319287 31 6 0 0.235781 8.755717 14.943346 32 1 0 5.487847 7.853015 0.511764 33 1 0 4.819010 5.042518 3.521520 34 1 0 1.137237 6.334458 3.131770 35 1 0 -0.265233 10.039960 1.540429 36 1 0 2.501534 8.917821 6.586022 37 1 0 1.618681 4.614429 9.976855 38 1 0 1.226878 5.357945 12.026603 39 1 0 0.623991 6.196207 14.250448 40 1 0 0.630709 10.235388 12.742342 41 1 0 1.235771 9.385140 10.495465 42 1 0 4.628887 8.595381 4.972903 43 1 0 4.940718 6.937309 5.545006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165034 0.000000 3 F 5.699028 5.463214 0.000000 4 O 2.821401 4.975760 4.262303 0.000000 5 H 2.822746 4.500144 4.603715 0.969267 0.000000 6 N 6.836515 5.786362 5.693814 4.231286 4.848417 7 N 6.528324 5.479015 3.690063 4.037231 4.715118 8 N 5.298402 5.535292 3.761906 2.875902 3.677919 9 N 2.617427 7.714190 4.762915 4.229208 4.278568 10 N 9.376829 14.736161 11.619673 11.768675 11.683598 11 C 7.279896 5.607776 4.942354 4.633566 5.252156 12 C 5.553367 5.715900 5.041058 3.064963 3.802641 13 C 4.256180 5.863884 3.011849 2.363200 3.222080 14 C 3.357100 4.934505 2.864739 1.418949 1.966542 15 C 4.592119 3.633526 2.375648 2.479588 2.559183 16 C 5.113193 2.357056 3.647626 2.808333 2.530670 17 C 6.406381 1.357514 4.106341 4.198210 3.865296 18 C 7.147835 2.382244 3.642043 5.091248 4.875394 19 C 6.798023 3.639567 2.380109 4.918316 4.893924 20 C 5.609271 4.081076 1.385694 3.786937 3.917141 21 C 2.827608 5.852238 2.887269 2.408647 2.701718 22 C 1.789134 6.724135 4.197878 2.885016 3.000868 23 C 1.693621 8.498915 6.630450 4.463798 4.398724 24 C 2.575874 8.630621 6.089267 4.929713 4.903237 25 C 4.009796 9.864242 7.095116 6.393279 6.343327 26 C 4.694778 10.944999 8.453052 7.340033 7.256199 27 C 6.077060 12.127241 9.470998 8.683955 8.592789 28 C 6.789752 12.338944 9.328262 9.180416 9.107129 29 C 6.342871 11.397409 8.120838 8.449785 8.405335 30 C 5.033557 10.135140 6.915516 7.063792 7.035261 31 C 8.216479 13.652633 10.575296 10.608069 10.527526 32 H 8.331359 5.912940 5.525364 5.651882 6.212152 33 H 4.978267 6.096020 5.626439 2.761531 3.488448 34 H 4.817491 2.564401 4.546746 2.461622 2.022396 35 H 8.147919 2.595801 4.554216 6.134107 5.857162 36 H 3.775457 6.126071 2.213073 3.386379 3.660135 37 H 2.424915 9.277519 7.698485 5.238551 5.129491 38 H 4.400919 10.978183 8.837458 7.181324 7.082861 39 H 6.758412 12.982219 10.495833 9.463785 9.356112 40 H 7.178858 11.753195 8.252908 9.081541 9.050253 41 H 4.994251 9.465901 5.978424 6.639583 6.643500 42 H 4.925005 6.253198 2.344247 3.314312 4.084356 43 H 3.872115 6.761262 3.894546 2.543856 3.487427 6 7 8 9 10 6 N 0.000000 7 N 2.270853 0.000000 8 N 2.198400 1.363886 0.000000 9 N 8.036817 6.970314 6.039718 0.000000 10 N 15.594153 14.409437 13.549462 7.626880 0.000000 11 C 1.364894 1.324125 2.093439 8.051334 15.572443 12 C 1.324520 2.218184 1.351906 6.806002 14.331601 13 C 3.613050 2.450184 1.449796 4.663906 12.116160 14 C 4.388410 3.428565 2.505524 3.796886 11.414573 15 C 4.562157 3.362191 2.990574 4.694738 12.138639 16 C 4.562796 3.911124 3.608788 5.636161 13.006630 17 C 5.290795 4.541346 4.604014 6.681323 13.806528 18 C 5.985725 4.761726 5.093208 6.932146 13.795609 19 C 5.961250 4.300521 4.660721 6.214788 13.012282 20 C 5.277642 3.566455 3.633443 5.096157 12.197269 21 C 5.811847 4.647765 3.791665 2.385480 9.960341 22 C 6.765133 5.870008 4.853792 1.346833 8.930388 23 C 8.470562 7.994649 6.809607 2.311821 7.791093 24 C 8.888698 8.051234 7.004263 1.342362 6.876009 25 C 10.312745 9.362503 8.370336 2.445639 5.400635 26 C 11.298333 10.522550 9.450516 3.727684 4.841822 27 C 12.620651 11.748886 10.721627 4.873304 3.516103 28 C 13.042452 11.943993 11.032580 5.078820 2.596655 29 C 12.205442 10.941089 10.128591 4.232598 3.517466 30 C 10.835825 9.617678 8.776275 2.845020 4.841728 31 C 14.448513 13.298300 12.417366 6.480061 1.163875 32 H 2.156294 2.102837 3.136214 9.009352 16.499666 33 H 2.153156 3.245061 2.137750 6.584422 14.010627 34 H 4.380499 4.267334 3.733380 5.834836 13.226593 35 H 6.814513 5.652587 6.098233 7.867595 14.489024 36 H 6.325074 4.809896 4.209233 2.560005 9.756572 37 H 9.182397 8.888071 7.651995 3.346897 7.722888 38 H 11.135672 10.575060 9.418849 4.084810 5.639554 39 H 13.408442 12.646902 11.572147 5.834799 3.499237 40 H 12.710652 11.291987 10.584948 4.870359 3.500532 41 H 10.257517 8.884067 8.148214 2.486288 5.657775 42 H 4.219270 2.510244 2.057373 4.771729 11.991519 43 H 3.989779 3.242903 2.081200 4.522072 11.794548 11 12 13 14 15 11 C 0.000000 12 C 2.097730 0.000000 13 C 3.487117 2.533133 0.000000 14 C 4.367793 3.299480 1.559952 0.000000 15 C 4.253379 3.831864 2.578913 1.570888 0.000000 16 C 4.428151 4.045196 3.617231 2.577817 1.401533 17 C 4.945186 5.057575 4.761310 3.849559 2.402897 18 C 5.339319 5.808337 5.141724 4.381598 2.810761 19 C 5.168765 5.644207 4.468440 3.879742 2.439479 20 C 4.618144 4.717609 3.187660 2.598368 1.398738 21 C 5.723197 4.671574 2.498912 1.486042 2.456382 22 C 6.866949 5.528342 3.557307 2.580244 3.657317 23 C 8.845697 7.171360 5.618575 4.756194 5.903007 24 C 9.056269 7.608442 5.668875 4.814850 5.817924 25 C 10.422510 9.035103 6.990817 6.187833 7.097798 26 C 11.522740 9.995108 8.108822 7.324489 8.309869 27 C 12.792824 11.321034 9.347840 8.587771 9.510169 28 C 13.070838 11.773032 9.614045 8.875417 9.666448 29 C 12.118029 10.976606 8.697287 7.969175 8.652042 30 C 10.773304 9.606160 7.354139 6.592960 7.318112 31 C 14.447113 13.183018 10.989330 10.272967 11.023518 32 H 1.081485 3.141181 4.475236 5.327029 5.010351 33 H 3.157083 1.079694 2.862826 3.405385 4.219681 34 H 4.569787 3.820325 3.855843 2.805644 2.181684 35 H 6.122583 6.762845 6.214652 5.467111 3.896416 36 H 6.010611 5.286121 2.908178 2.197293 2.686552 37 H 9.666107 7.884236 6.529451 5.703797 6.867783 38 H 11.486824 9.822833 8.149648 7.369881 8.446263 39 H 13.651831 12.097420 10.224374 9.473059 10.440046 40 H 12.515223 11.522760 9.152550 8.462611 9.022454 41 H 10.083033 9.078088 6.728513 5.985898 6.585081 42 H 3.759384 3.343682 1.087041 2.183888 2.840089 43 H 4.117830 2.776640 1.092083 2.162442 3.509329 16 17 18 19 20 16 C 0.000000 17 C 1.389990 0.000000 18 C 2.440764 1.398415 0.000000 19 C 2.810489 2.399679 1.388476 0.000000 20 C 2.397617 2.723596 2.374719 1.371146 0.000000 21 C 3.578400 4.712720 5.020050 4.308670 3.026011 22 C 4.545150 5.719545 6.145618 5.539726 4.330061 23 C 6.513365 7.714288 8.317477 7.867484 6.716666 24 C 6.617556 7.709994 8.084144 7.467032 6.358419 25 C 7.928516 8.933374 9.189141 8.509267 7.477521 26 C 9.053139 10.095719 10.444992 9.833491 8.791565 27 C 10.283378 11.264120 11.523829 10.867202 9.881210 28 C 10.525006 11.404299 11.494710 10.744220 9.840743 29 C 9.581002 10.395019 10.371205 9.550655 8.690806 30 C 8.251504 9.121562 9.164775 8.363892 7.436337 31 C 11.888245 12.720356 12.750285 11.979262 11.127886 32 H 5.088494 5.352702 5.603058 5.502032 5.184109 33 H 4.367650 5.522464 6.420162 6.306435 5.294163 34 H 1.082566 2.133782 3.405985 3.891731 3.399594 35 H 3.404792 2.141359 1.089560 2.180497 3.382099 36 H 3.964071 4.877703 4.876143 3.929625 2.712696 37 H 7.376535 8.585078 9.265782 8.884240 7.746637 38 H 9.094883 10.205789 10.691657 10.168921 9.083987 39 H 11.162902 12.168667 12.488872 11.874345 10.876223 40 H 9.995570 10.711985 10.549088 9.664417 8.896575 41 H 7.587931 8.388375 8.318171 7.445156 6.558845 42 H 4.076279 5.031238 5.114432 4.193843 2.942653 43 H 4.483461 5.720140 6.182928 5.515172 4.197701 21 22 23 24 25 21 C 0.000000 22 C 1.382172 0.000000 23 C 3.805616 2.438607 0.000000 24 C 3.540232 2.236107 1.408789 0.000000 25 C 4.822418 3.621733 2.562383 1.475591 0.000000 26 C 6.043368 4.749280 3.027354 2.514777 1.405299 27 C 7.245444 6.010215 4.415384 3.787265 2.428145 28 C 7.443527 6.358545 5.233841 4.279387 2.803981 29 C 6.496503 5.572693 4.986164 3.768787 2.428362 30 C 5.127228 4.185683 3.809516 2.487863 1.406087 31 C 8.826594 7.775627 6.641059 5.712146 4.236760 32 H 6.657301 7.854074 9.890630 10.057424 11.404958 33 H 4.673962 5.282274 6.610188 7.220897 8.667211 34 H 3.901245 4.644360 6.318320 6.650449 8.024844 35 H 6.058950 7.146914 9.271500 9.006442 10.053053 36 H 1.084071 2.088295 4.471427 3.878351 4.940287 37 H 4.852401 3.501391 1.080809 2.240666 2.945714 38 H 6.225579 4.863354 2.719455 2.752342 2.170080 39 H 8.178914 6.897257 5.066388 4.661836 3.410640 40 H 6.977107 6.213541 5.931418 4.636024 3.411505 41 H 4.500900 3.799897 4.087094 2.679806 2.153200 42 H 2.703879 3.885205 6.094181 5.902249 7.098452 43 H 2.757873 3.450833 5.176104 5.348849 6.664298 26 27 28 29 30 26 C 0.000000 27 C 1.388854 0.000000 28 C 2.416954 1.405029 0.000000 29 C 2.797785 2.434273 1.405905 0.000000 30 C 2.423030 2.797119 2.416454 1.387779 0.000000 31 C 3.726356 2.457305 1.432780 2.458828 3.726289 32 H 12.536117 13.790490 14.021276 13.025537 11.694455 33 H 9.513255 10.866935 11.434650 10.748454 9.379387 34 H 9.034999 10.319799 10.701028 9.870019 8.521079 35 H 11.306198 12.341262 12.259865 11.118846 9.964953 36 H 6.271309 7.347395 7.339757 6.244395 4.941292 37 H 2.888573 4.224798 5.278285 5.316876 4.326827 38 H 1.083858 2.130968 3.390973 3.881510 3.413501 39 H 2.149202 1.083941 2.161485 3.416347 3.881052 40 H 3.881905 3.416107 2.161991 1.084130 2.149112 41 H 3.402160 3.880279 3.400756 2.146188 1.083199 42 H 8.302792 9.455810 9.570645 8.551147 7.261958 43 H 7.673638 8.926065 9.289434 8.480449 7.153948 31 32 33 34 35 31 C 0.000000 32 H 15.384071 0.000000 33 H 12.855036 4.171914 0.000000 34 H 12.090841 5.300779 3.921284 0.000000 35 H 13.473621 6.240096 7.399234 4.269664 0.000000 36 H 8.660531 6.851896 5.457091 4.524038 5.862780 37 H 6.612768 10.725989 7.217806 7.074283 10.205822 38 H 4.586340 12.528877 9.237930 8.948724 11.580479 39 H 2.679908 14.668113 11.577525 11.131375 13.308258 40 H 2.681383 13.373651 11.381183 10.384455 11.239384 41 H 4.602152 10.959099 8.962917 7.971221 9.103541 42 H 10.896551 4.603334 3.842590 4.548974 6.149886 43 H 10.666388 5.145036 2.774805 4.544624 7.263952 36 37 38 39 40 36 H 0.000000 37 H 5.549448 0.000000 38 H 6.625511 2.215354 0.000000 39 H 8.347202 4.664228 2.451864 0.000000 40 H 6.567820 6.341860 4.965597 4.311544 0.000000 41 H 4.135733 4.814068 4.308452 4.964218 2.477394 42 H 2.689191 7.067451 8.474039 10.385955 8.890401 43 H 3.309948 6.006079 7.635319 9.745156 9.014164 41 42 43 41 H 0.000000 42 H 6.529598 0.000000 43 H 6.650229 1.781500 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): 0.3099873 0.0578070 0.0546140 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 2787.6961214752 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67606.chk" B after Tr= -0.000939 0.000166 -0.000155 Rot= 1.000000 -0.000001 -0.000012 0.000014 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37892748. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1466. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 768 620. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1466. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3231 999. Error on total polarization charges = 0.01037 SCF Done: E(RB3LYP) = -1754.75193597 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003265 0.000002816 0.000042247 2 9 0.000003553 -0.000000233 -0.000015891 3 9 -0.000003505 0.000000785 0.000000253 4 8 0.000021052 0.000016863 -0.000036990 5 1 -0.000024389 0.000006520 -0.000029112 6 7 0.000017804 0.000041810 -0.000006283 7 7 0.000011625 -0.000059219 -0.000024784 8 7 0.000002449 -0.000016799 0.000034837 9 7 0.000006924 0.000006528 0.000015970 10 7 -0.000024268 -0.000006778 -0.000014429 11 6 -0.000005350 0.000044260 -0.000081317 12 6 -0.000029270 0.000003846 0.000059036 13 6 -0.000019231 -0.000020047 0.000011906 14 6 -0.000025562 0.000020402 0.000007731 15 6 0.000030453 -0.000039988 0.000024556 16 6 0.000011466 0.000003876 0.000009892 17 6 -0.000018920 0.000038049 0.000013508 18 6 0.000001071 -0.000051548 -0.000000368 19 6 -0.000005603 0.000045394 -0.000002452 20 6 0.000022191 -0.000011518 -0.000000650 21 6 -0.000003030 0.000005448 -0.000009922 22 6 -0.000008569 -0.000018363 0.000007639 23 6 0.000009430 -0.000007749 -0.000031281 24 6 -0.000013196 0.000020704 0.000021870 25 6 0.000003627 0.000009867 -0.000010034 26 6 0.000005255 0.000006509 -0.000019634 27 6 -0.000005195 0.000021707 0.000001489 28 6 -0.000018914 -0.000013742 -0.000014423 29 6 -0.000005172 -0.000005108 0.000014395 30 6 0.000010802 -0.000026678 -0.000013922 31 6 0.000050058 0.000014608 0.000036043 32 1 0.000005801 0.000001177 -0.000013403 33 1 -0.000005153 -0.000006451 0.000009487 34 1 -0.000006357 -0.000012181 0.000003984 35 1 -0.000006136 0.000003924 -0.000005425 36 1 0.000003159 0.000003622 0.000009137 37 1 -0.000003588 -0.000009021 0.000001963 38 1 0.000000119 -0.000010016 -0.000004279 39 1 -0.000001411 -0.000001727 0.000003562 40 1 0.000000437 0.000000845 0.000003649 41 1 0.000002687 0.000003315 -0.000005313 42 1 0.000001864 0.000003879 -0.000000100 43 1 0.000007727 -0.000009588 0.000006858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081317 RMS 0.000020034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078265 RMS 0.000017098 Search for a local minimum. Step number 10 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 DE= -4.21D-07 DEPred=-5.54D-07 R= 7.60D-01 Trust test= 7.60D-01 RLast= 4.90D-03 DXMaxT set to 1.34D-01 ITU= 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00235 0.00774 0.00902 0.01076 0.01087 Eigenvalues --- 0.01161 0.01453 0.01495 0.01588 0.01670 Eigenvalues --- 0.01732 0.01758 0.01780 0.01942 0.01978 Eigenvalues --- 0.02017 0.02020 0.02042 0.02085 0.02089 Eigenvalues --- 0.02093 0.02129 0.02129 0.02148 0.02162 Eigenvalues --- 0.02166 0.02187 0.02241 0.02277 0.02288 Eigenvalues --- 0.02398 0.02411 0.02445 0.02463 0.03451 Eigenvalues --- 0.04416 0.05422 0.05679 0.06698 0.07387 Eigenvalues --- 0.07808 0.08258 0.09401 0.12156 0.12966 Eigenvalues --- 0.15756 0.15858 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16006 0.16009 0.16068 Eigenvalues --- 0.16261 0.17737 0.20243 0.21782 0.22029 Eigenvalues --- 0.22343 0.22822 0.23073 0.23569 0.23670 Eigenvalues --- 0.23877 0.24030 0.24470 0.24785 0.24916 Eigenvalues --- 0.24999 0.25008 0.25101 0.25421 0.25776 Eigenvalues --- 0.26096 0.27020 0.29692 0.32335 0.33107 Eigenvalues --- 0.34272 0.34418 0.34996 0.35095 0.35266 Eigenvalues --- 0.35374 0.35386 0.35400 0.35543 0.35635 Eigenvalues --- 0.35861 0.35892 0.36070 0.36651 0.37512 Eigenvalues --- 0.38726 0.39831 0.40614 0.41162 0.41885 Eigenvalues --- 0.42443 0.43066 0.43680 0.44723 0.44915 Eigenvalues --- 0.45449 0.45851 0.46064 0.46166 0.47409 Eigenvalues --- 0.48183 0.49273 0.50322 0.50483 0.51371 Eigenvalues --- 0.52397 0.52964 0.53174 0.54597 0.54947 Eigenvalues --- 0.58771 0.64075 1.25546 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-3.02209875D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10154 0.08022 -0.14701 -0.03044 0.00059 RFO-DIIS coefs: -0.00161 -0.00329 Iteration 1 RMS(Cart)= 0.00042004 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38097 0.00000 0.00005 -0.00008 -0.00002 3.38095 R2 3.20048 -0.00002 0.00001 -0.00013 -0.00011 3.20037 R3 2.56533 0.00001 -0.00003 0.00006 0.00003 2.56536 R4 2.61858 -0.00000 -0.00004 0.00008 0.00004 2.61862 R5 1.83165 0.00002 -0.00004 0.00003 -0.00001 1.83164 R6 2.68142 -0.00002 0.00015 -0.00013 0.00001 2.68144 R7 2.57927 -0.00000 0.00003 -0.00001 0.00002 2.57929 R8 2.50298 0.00007 -0.00005 0.00013 0.00008 2.50306 R9 2.57737 0.00004 -0.00002 0.00007 0.00006 2.57743 R10 2.50223 0.00000 -0.00002 0.00001 -0.00001 2.50223 R11 2.55473 -0.00003 0.00002 -0.00008 -0.00006 2.55468 R12 2.73972 0.00002 -0.00002 0.00006 0.00004 2.73976 R13 2.54514 0.00001 -0.00002 0.00005 0.00003 2.54517 R14 2.53670 -0.00001 0.00004 -0.00006 -0.00002 2.53668 R15 2.19940 -0.00001 0.00001 -0.00001 0.00000 2.19941 R16 2.04371 0.00001 -0.00002 0.00004 0.00002 2.04373 R17 2.04033 0.00001 -0.00002 0.00003 0.00001 2.04034 R18 2.94788 -0.00001 -0.00000 0.00002 0.00002 2.94790 R19 2.05421 0.00000 -0.00000 0.00001 0.00000 2.05421 R20 2.06374 0.00001 -0.00003 0.00004 0.00001 2.06375 R21 2.96855 -0.00005 -0.00005 -0.00018 -0.00023 2.96831 R22 2.80821 0.00003 0.00001 0.00004 0.00004 2.80826 R23 2.64851 -0.00000 -0.00003 0.00001 -0.00002 2.64849 R24 2.64323 0.00001 0.00005 0.00000 0.00005 2.64328 R25 2.62670 0.00001 0.00001 0.00001 0.00001 2.62671 R26 2.04575 0.00001 -0.00001 0.00003 0.00003 2.04578 R27 2.64262 -0.00003 0.00006 -0.00012 -0.00005 2.64257 R28 2.62384 0.00002 -0.00004 0.00012 0.00007 2.62391 R29 2.05897 0.00001 -0.00001 0.00003 0.00002 2.05899 R30 2.59109 0.00003 -0.00008 0.00011 0.00003 2.59112 R31 2.61193 0.00003 -0.00001 0.00001 -0.00000 2.61192 R32 2.04860 0.00000 -0.00000 0.00001 0.00001 2.04861 R33 2.66222 0.00001 -0.00004 0.00009 0.00005 2.66227 R34 2.04243 0.00001 -0.00001 0.00003 0.00001 2.04245 R35 2.78846 -0.00003 0.00003 -0.00008 -0.00004 2.78842 R36 2.65563 -0.00001 0.00001 -0.00003 -0.00002 2.65561 R37 2.65712 -0.00002 0.00002 -0.00005 -0.00004 2.65708 R38 2.62455 0.00002 -0.00000 0.00004 0.00004 2.62459 R39 2.04819 0.00001 -0.00002 0.00003 0.00000 2.04820 R40 2.65512 -0.00001 0.00001 -0.00003 -0.00002 2.65510 R41 2.04835 0.00000 -0.00001 0.00001 -0.00000 2.04835 R42 2.65678 -0.00001 0.00001 -0.00001 -0.00000 2.65678 R43 2.70756 0.00002 -0.00003 0.00005 0.00002 2.70758 R44 2.62252 0.00002 -0.00002 0.00005 0.00003 2.62255 R45 2.04871 0.00000 -0.00001 0.00000 -0.00001 2.04870 R46 2.04695 0.00001 -0.00001 0.00002 0.00001 2.04696 A1 1.55057 0.00001 -0.00000 0.00002 0.00002 1.55060 A2 1.90967 -0.00002 0.00002 -0.00010 -0.00008 1.90959 A3 1.78914 0.00004 -0.00008 0.00020 0.00011 1.78925 A4 1.78534 0.00006 -0.00009 0.00026 0.00016 1.78551 A5 1.91158 -0.00003 0.00004 -0.00011 -0.00008 1.91150 A6 2.11317 0.00003 -0.00004 0.00015 0.00011 2.11328 A7 2.25815 -0.00001 0.00001 -0.00004 -0.00004 2.25812 A8 1.96366 0.00000 0.00002 -0.00001 0.00002 1.96368 A9 2.01108 -0.00007 0.00011 -0.00029 -0.00018 2.01090 A10 2.15046 0.00003 -0.00005 0.00012 0.00007 2.15053 A11 2.12162 0.00004 -0.00006 0.00017 0.00012 2.12174 A12 1.92763 -0.00001 0.00003 -0.00005 -0.00002 1.92761 A13 2.21425 0.00001 0.00001 0.00006 0.00007 2.21432 A14 2.14130 0.00000 -0.00004 -0.00001 -0.00005 2.14125 A15 1.96621 -0.00001 0.00001 -0.00001 0.00000 1.96621 A16 1.87669 0.00000 0.00001 -0.00004 -0.00003 1.87667 A17 1.90438 0.00000 0.00002 -0.00001 0.00001 1.90438 A18 1.91808 -0.00000 0.00003 0.00001 0.00003 1.91811 A19 1.88408 0.00000 -0.00001 0.00003 0.00002 1.88410 A20 1.91421 -0.00000 -0.00005 0.00002 -0.00003 1.91418 A21 1.83074 -0.00000 -0.00001 -0.00007 -0.00008 1.83066 A22 1.95410 -0.00004 0.00009 -0.00028 -0.00019 1.95392 A23 1.95478 0.00004 -0.00011 0.00016 0.00005 1.95483 A24 1.93585 0.00002 0.00002 0.00008 0.00010 1.93594 A25 1.92378 -0.00002 -0.00003 0.00002 -0.00001 1.92378 A26 1.86588 0.00001 0.00004 0.00009 0.00012 1.86601 A27 2.09741 -0.00003 0.00009 -0.00012 -0.00003 2.09738 A28 2.12893 0.00003 -0.00007 0.00018 0.00011 2.12904 A29 2.05577 0.00000 -0.00003 -0.00004 -0.00007 2.05570 A30 2.07360 0.00000 0.00006 -0.00003 0.00004 2.07364 A31 2.13532 -0.00000 -0.00002 0.00003 0.00000 2.13532 A32 2.07313 -0.00000 -0.00003 0.00000 -0.00003 2.07310 A33 2.06221 0.00000 -0.00002 0.00002 -0.00000 2.06221 A34 2.08781 -0.00001 0.00006 -0.00003 0.00003 2.08784 A35 2.13222 0.00000 -0.00005 0.00003 -0.00002 2.13220 A36 2.07469 0.00001 -0.00005 0.00013 0.00008 2.07477 A37 2.06398 -0.00001 0.00001 -0.00009 -0.00009 2.06390 A38 2.14348 -0.00000 0.00004 -0.00004 0.00000 2.14348 A39 2.07257 -0.00002 0.00011 -0.00025 -0.00014 2.07243 A40 2.04413 0.00000 -0.00000 -0.00005 -0.00005 2.04408 A41 2.08371 -0.00000 0.00005 -0.00010 -0.00005 2.08367 A42 2.15469 -0.00000 -0.00005 0.00016 0.00010 2.15479 A43 2.23707 0.00008 0.00002 0.00009 0.00011 2.23718 A44 2.03572 -0.00003 -0.00002 -0.00002 -0.00004 2.03567 A45 2.01040 -0.00005 0.00000 -0.00007 -0.00007 2.01034 A46 1.96163 -0.00001 -0.00002 0.00000 -0.00002 1.96161 A47 2.19336 0.00005 0.00001 0.00005 0.00006 2.19342 A48 2.12715 -0.00004 0.00001 -0.00005 -0.00004 2.12711 A49 1.95353 0.00000 0.00001 0.00001 0.00003 1.95355 A50 2.09857 -0.00000 -0.00001 -0.00002 -0.00003 2.09854 A51 2.23107 0.00000 -0.00000 0.00001 0.00000 2.23107 A52 1.99534 -0.00000 -0.00001 -0.00003 -0.00004 1.99530 A53 2.10055 -0.00001 0.00001 -0.00001 0.00000 2.10055 A54 2.18727 0.00001 0.00000 0.00004 0.00004 2.18730 A55 2.12196 -0.00000 -0.00000 0.00000 0.00000 2.12197 A56 2.08336 -0.00000 0.00000 -0.00001 -0.00001 2.08334 A57 2.07786 0.00000 -0.00000 0.00001 0.00001 2.07787 A58 2.10637 -0.00000 0.00000 -0.00001 -0.00001 2.10636 A59 2.10828 -0.00000 0.00001 -0.00001 0.00001 2.10829 A60 2.06852 0.00000 -0.00002 0.00002 0.00000 2.06852 A61 2.09063 0.00001 -0.00002 0.00002 0.00001 2.09064 A62 2.09815 -0.00000 -0.00000 0.00000 -0.00000 2.09815 A63 2.09440 -0.00000 0.00002 -0.00003 -0.00001 2.09439 A64 2.09430 -0.00001 0.00002 -0.00003 -0.00001 2.09429 A65 2.09390 0.00001 -0.00001 0.00002 0.00001 2.09391 A66 2.09498 0.00000 -0.00001 0.00001 0.00000 2.09498 A67 2.09016 0.00000 -0.00002 0.00001 -0.00000 2.09016 A68 2.09368 -0.00000 0.00002 -0.00003 -0.00001 2.09367 A69 2.09935 0.00000 -0.00001 0.00001 0.00001 2.09935 A70 2.10704 -0.00000 0.00001 -0.00001 0.00000 2.10705 A71 2.08035 -0.00000 0.00001 -0.00000 0.00000 2.08035 A72 2.09579 0.00000 -0.00001 0.00001 -0.00000 2.09579 A73 3.14194 -0.00000 -0.00008 0.00006 -0.00002 3.14192 A74 3.14218 -0.00005 -0.00006 -0.00156 -0.00162 3.14056 D1 -0.00694 0.00001 0.00015 0.00002 0.00017 -0.00677 D2 3.08598 -0.00000 0.00013 0.00002 0.00015 3.08613 D3 0.00159 -0.00000 -0.00019 0.00009 -0.00010 0.00148 D4 3.13716 -0.00000 -0.00004 -0.00004 -0.00008 3.13708 D5 -2.91350 0.00002 0.00049 0.00053 0.00102 -2.91248 D6 -0.81267 0.00001 0.00056 0.00043 0.00098 -0.81169 D7 1.28304 0.00002 0.00059 0.00046 0.00105 1.28409 D8 0.00192 0.00001 0.00020 -0.00019 0.00001 0.00193 D9 3.13625 -0.00000 0.00001 -0.00001 -0.00000 3.13625 D10 -0.00387 -0.00001 -0.00009 0.00000 -0.00009 -0.00396 D11 3.13785 -0.00000 -0.00001 0.00003 0.00002 3.13787 D12 -0.00316 0.00000 0.00014 -0.00027 -0.00013 -0.00329 D13 -3.12125 0.00000 0.00015 -0.00010 0.00005 -3.12120 D14 0.00075 -0.00001 -0.00021 0.00029 0.00008 0.00083 D15 -3.13371 0.00000 -0.00003 0.00012 0.00009 -3.13362 D16 0.00466 0.00000 -0.00003 0.00018 0.00014 0.00480 D17 -3.13706 0.00000 -0.00011 0.00015 0.00004 -3.13701 D18 3.12021 0.00000 -0.00004 -0.00001 -0.00005 3.12016 D19 -0.02150 -0.00000 -0.00012 -0.00003 -0.00015 -0.02165 D20 1.78955 -0.00001 -0.00007 -0.00024 -0.00031 1.78924 D21 -0.32642 -0.00000 -0.00012 -0.00021 -0.00033 -0.32675 D22 -2.40145 -0.00000 -0.00007 -0.00021 -0.00028 -2.40173 D23 -1.32338 -0.00000 -0.00006 -0.00003 -0.00009 -1.32348 D24 2.84383 0.00000 -0.00011 -0.00000 -0.00011 2.84371 D25 0.76880 0.00000 -0.00006 -0.00000 -0.00006 0.76873 D26 0.01059 -0.00001 -0.00007 -0.00012 -0.00019 0.01040 D27 -3.08443 -0.00000 -0.00004 -0.00013 -0.00018 -3.08461 D28 -0.00956 0.00000 -0.00008 0.00019 0.00011 -0.00945 D29 3.14048 0.00000 -0.00003 0.00012 0.00010 3.14057 D30 1.13004 -0.00003 0.00016 -0.00013 0.00003 1.13007 D31 -0.98286 0.00002 0.00005 0.00021 0.00025 -0.98260 D32 -3.04589 0.00001 0.00001 0.00004 0.00004 -3.04585 D33 -3.06092 -0.00003 0.00020 -0.00018 0.00002 -3.06090 D34 1.10937 0.00002 0.00009 0.00016 0.00024 1.10961 D35 -0.95366 0.00001 0.00005 -0.00002 0.00003 -0.95363 D36 -0.97383 -0.00003 0.00014 -0.00013 0.00001 -0.97382 D37 -3.08672 0.00002 0.00003 0.00021 0.00023 -3.08649 D38 1.13343 0.00001 -0.00001 0.00003 0.00002 1.13345 D39 -0.03782 0.00002 -0.00008 0.00042 0.00034 -0.03748 D40 -3.12867 0.00002 -0.00005 0.00019 0.00014 -3.12853 D41 2.00064 0.00000 -0.00002 0.00020 0.00018 2.00082 D42 -1.09021 0.00000 0.00001 -0.00003 -0.00002 -1.09023 D43 -2.18470 -0.00001 -0.00002 0.00033 0.00031 -2.18440 D44 1.00763 -0.00001 0.00001 0.00010 0.00010 1.00773 D45 0.12759 0.00002 0.00007 0.00009 0.00015 0.12774 D46 -3.01563 0.00001 0.00006 -0.00007 -0.00001 -3.01563 D47 -1.90358 0.00001 0.00016 0.00006 0.00022 -1.90336 D48 1.23639 0.00000 0.00016 -0.00009 0.00007 1.23645 D49 2.27405 -0.00000 0.00013 -0.00010 0.00003 2.27409 D50 -0.86916 -0.00001 0.00013 -0.00025 -0.00012 -0.86928 D51 -3.11196 -0.00000 -0.00004 -0.00013 -0.00018 -3.11213 D52 -0.02204 -0.00000 0.00004 -0.00006 -0.00003 -0.02206 D53 -0.01902 -0.00000 -0.00007 0.00009 0.00002 -0.01899 D54 3.07091 0.00000 0.00001 0.00016 0.00017 3.07108 D55 0.04801 -0.00000 0.00023 -0.00021 0.00002 0.04803 D56 -3.13284 0.00000 0.00011 0.00020 0.00031 -3.13253 D57 -3.04400 -0.00000 0.00026 -0.00043 -0.00018 -3.04417 D58 0.05833 0.00000 0.00013 -0.00002 0.00011 0.05845 D59 -3.14035 -0.00001 0.00010 -0.00034 -0.00023 -3.14059 D60 -0.04569 -0.00000 -0.00005 -0.00003 -0.00008 -0.04577 D61 0.05104 -0.00001 0.00003 -0.00041 -0.00038 0.05066 D62 -3.13748 -0.00000 -0.00012 -0.00010 -0.00022 -3.13770 D63 -3.11572 0.00001 -0.00005 0.00022 0.00017 -3.11555 D64 0.07328 0.00001 -0.00000 0.00017 0.00017 0.07345 D65 0.07347 -0.00000 0.00011 -0.00009 0.00001 0.07348 D66 -3.02072 -0.00000 0.00015 -0.00014 0.00001 -3.02070 D67 -0.03445 0.00000 -0.00005 0.00016 0.00011 -0.03434 D68 3.05745 0.00000 -0.00010 0.00021 0.00011 3.05756 D69 3.07035 0.00000 -0.00020 0.00032 0.00011 3.07046 D70 -0.03114 -0.00000 -0.00007 -0.00011 -0.00018 -0.03132 D71 0.06449 0.00001 -0.00004 -0.00009 -0.00013 0.06436 D72 -3.13011 0.00000 -0.00007 -0.00008 -0.00015 -3.13026 D73 -3.07550 0.00001 -0.00004 0.00006 0.00003 -3.07548 D74 0.01308 0.00001 -0.00006 0.00007 0.00001 0.01309 D75 0.00411 0.00000 0.00020 -0.00018 0.00002 0.00413 D76 3.13677 0.00000 0.00014 -0.00010 0.00004 3.13680 D77 -3.13090 -0.00000 0.00004 -0.00004 -0.00000 -3.13090 D78 0.00176 0.00000 -0.00002 0.00003 0.00001 0.00177 D79 -3.08634 -0.00000 -0.00013 -0.00016 -0.00029 -3.08663 D80 0.05517 -0.00000 -0.00014 -0.00014 -0.00027 0.05490 D81 0.06469 -0.00000 -0.00007 -0.00024 -0.00031 0.06438 D82 -3.07699 -0.00000 -0.00007 -0.00021 -0.00029 -3.07728 D83 -3.13944 0.00000 -0.00000 0.00001 0.00001 -3.13943 D84 0.00682 -0.00000 -0.00001 -0.00001 -0.00002 0.00680 D85 0.00224 -0.00000 0.00000 -0.00001 -0.00001 0.00223 D86 -3.13469 -0.00000 -0.00000 -0.00003 -0.00004 -3.13473 D87 3.13959 -0.00000 0.00000 -0.00001 -0.00001 3.13958 D88 -0.00081 -0.00000 0.00001 -0.00001 -0.00000 -0.00082 D89 -0.00208 0.00000 -0.00001 0.00001 0.00000 -0.00208 D90 3.14070 0.00000 -0.00000 0.00001 0.00001 3.14071 D91 -0.00074 -0.00000 -0.00000 -0.00001 -0.00001 -0.00076 D92 -3.14083 0.00000 -0.00000 0.00001 0.00000 -3.14083 D93 3.13629 0.00000 0.00001 0.00001 0.00002 3.13631 D94 -0.00380 0.00000 0.00001 0.00003 0.00003 -0.00377 D95 -0.00094 0.00000 -0.00000 0.00004 0.00004 -0.00090 D96 3.14109 0.00000 0.00000 0.00006 0.00006 3.14115 D97 3.13915 0.00000 0.00000 0.00002 0.00003 3.13918 D98 -0.00200 0.00000 0.00000 0.00004 0.00004 -0.00196 D99 0.00109 -0.00000 0.00000 -0.00005 -0.00005 0.00105 D100 -3.14105 -0.00000 0.00001 -0.00002 -0.00001 -3.14106 D101 -3.14094 -0.00000 -0.00000 -0.00006 -0.00006 -3.14100 D102 0.00011 -0.00000 0.00000 -0.00004 -0.00003 0.00007 D103 0.00043 0.00000 0.00000 0.00002 0.00002 0.00046 D104 3.14083 0.00000 -0.00000 0.00002 0.00001 3.14084 D105 -3.14061 -0.00000 -0.00000 -0.00000 -0.00001 -3.14062 D106 -0.00022 -0.00000 -0.00001 -0.00001 -0.00002 -0.00023 Item Value Threshold Converged? Maximum Force 0.000078 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.002479 0.000006 NO RMS Displacement 0.000420 0.000004 NO Predicted change in Energy=-1.511025D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.173983 5.334309 7.729003 2 9 0 -0.349404 7.451010 1.366012 3 9 0 2.903492 10.173896 4.808581 4 8 0 2.669016 5.923003 5.014009 5 1 0 1.720655 5.727843 4.969339 6 7 0 5.256223 6.048409 1.668263 7 7 0 4.961772 8.128947 2.528994 8 7 0 4.756645 7.179187 3.486147 9 7 0 1.852854 7.721076 8.754206 10 7 0 -0.049850 9.150885 16.000212 11 6 0 5.257365 7.398111 1.465131 12 6 0 4.933988 5.951195 2.949346 13 6 0 4.376616 7.546851 4.836099 14 6 0 2.857605 7.325810 5.114011 15 6 0 1.977519 8.111963 4.077328 16 6 0 1.169600 7.415791 3.168004 17 6 0 0.429515 8.138678 2.239672 18 6 0 0.423457 9.536892 2.218595 19 6 0 1.249538 10.224337 3.097790 20 6 0 2.011762 9.507167 3.983660 21 6 0 2.501674 7.840770 6.461794 22 6 0 2.168465 7.118163 7.591930 23 6 0 1.757992 5.492890 9.363002 24 6 0 1.629328 6.842933 9.744564 25 6 0 1.271306 7.317406 11.095118 26 6 0 1.095631 6.424784 12.166192 27 6 0 0.756125 6.891552 13.429457 28 6 0 0.586784 8.270048 13.641930 29 6 0 0.762087 9.171950 12.577783 30 6 0 1.101126 8.695000 11.319393 31 6 0 0.236018 8.755925 14.943380 32 1 0 5.487847 7.853531 0.511660 33 1 0 4.819174 5.042690 3.521352 34 1 0 1.137122 6.334293 3.132142 35 1 0 -0.265683 10.039510 1.540640 36 1 0 2.501605 8.917686 6.586178 37 1 0 1.618459 4.614335 9.976872 38 1 0 1.226018 5.357899 12.026520 39 1 0 0.623189 6.196298 14.250356 40 1 0 0.631762 10.235537 12.742486 41 1 0 1.236787 9.385166 10.495621 42 1 0 4.629115 8.595235 4.973199 43 1 0 4.940718 6.937040 5.545029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164884 0.000000 3 F 5.699355 5.463216 0.000000 4 O 2.821845 4.975294 4.262309 0.000000 5 H 2.824203 4.498713 4.603514 0.969263 0.000000 6 N 6.836864 5.786337 5.693557 4.231239 4.847690 7 N 6.528542 5.479116 3.689831 4.037105 4.714384 8 N 5.298636 5.535395 3.761820 2.875857 3.677430 9 N 2.617407 7.714162 4.763205 4.229452 4.279682 10 N 9.376811 14.735641 11.619870 11.768947 11.684694 11 C 7.280290 5.607894 4.942101 4.633576 5.251436 12 C 5.553674 5.715822 5.040920 3.064918 3.802073 13 C 4.256269 5.863953 3.012012 2.363140 3.221904 14 C 3.357321 4.934377 2.864784 1.418956 1.966491 15 C 4.592243 3.633547 2.375653 2.479332 2.558455 16 C 5.113127 2.357072 3.647605 2.807917 2.529356 17 C 6.406278 1.357529 4.106333 4.197800 3.863968 18 C 7.147772 2.382250 3.642029 5.090881 4.874235 19 C 6.798169 3.639644 2.380109 4.918159 4.893169 20 C 5.609515 4.081050 1.385715 3.786798 3.916580 21 C 2.827639 5.852141 2.887568 2.408717 2.702198 22 C 1.789121 6.724025 4.198190 2.885245 3.001918 23 C 1.693561 8.498659 6.630742 4.464158 4.400100 24 C 2.575865 8.630485 6.089559 4.930048 4.904543 25 C 4.009766 9.864079 7.095358 6.393578 6.344588 26 C 4.694744 10.944641 8.453322 7.340371 7.257484 27 C 6.077047 12.126907 9.471244 8.684296 8.594075 28 C 6.789732 12.338778 9.328442 9.180704 9.108365 29 C 6.342839 11.397406 8.120961 8.450013 8.406495 30 C 5.033504 10.135153 6.915658 7.064001 7.036407 31 C 8.216471 13.652489 10.575453 10.608362 10.528767 32 H 8.331759 5.913158 5.525081 5.651893 6.211375 33 H 4.978595 6.095875 5.626373 2.761549 3.488111 34 H 4.817279 2.564378 4.546764 2.461154 2.020788 35 H 8.147805 2.595734 4.554248 6.133709 5.855936 36 H 3.775444 6.126134 2.213464 3.386425 3.660485 37 H 2.424847 9.277183 7.698783 5.238921 5.130861 38 H 4.400891 10.977682 8.837782 7.181706 7.084161 39 H 6.758404 12.981778 10.496103 9.464153 9.357412 40 H 7.178823 11.753316 8.252964 9.081725 9.051344 41 H 4.994192 9.466083 5.978497 6.639724 6.644542 42 H 4.925015 6.253535 2.344578 3.314284 4.084249 43 H 3.872120 6.761193 3.894854 2.543793 3.487460 6 7 8 9 10 6 N 0.000000 7 N 2.270726 0.000000 8 N 2.198395 1.363915 0.000000 9 N 8.036873 6.970294 6.039710 0.000000 10 N 15.594375 14.409526 13.549605 7.626876 0.000000 11 C 1.364903 1.324122 2.093598 8.051436 15.572647 12 C 1.324560 2.218124 1.351877 6.806046 14.331844 13 C 3.613063 2.450302 1.449817 4.663828 12.116267 14 C 4.388428 3.428536 2.505552 3.796944 11.414621 15 C 4.561989 3.362051 2.990503 4.694840 12.138565 16 C 4.562833 3.911200 3.608890 5.636106 13.006275 17 C 5.290826 4.541492 4.604169 6.681275 13.806042 18 C 5.985650 4.761823 5.093327 6.932141 13.795144 19 C 5.961161 4.300566 4.660854 6.214929 13.012040 20 C 5.277367 3.566245 3.633372 5.096419 12.197323 21 C 5.811888 4.647800 3.791710 2.385465 9.960326 22 C 6.765239 5.870058 4.853850 1.346848 8.930402 23 C 8.470846 7.994791 6.809769 2.311805 7.791134 24 C 8.888885 8.051302 7.004353 1.342351 6.876003 25 C 10.312881 9.362511 8.370372 2.445611 5.400653 26 C 11.298615 10.522681 9.450679 3.727655 4.841845 27 C 12.620913 11.748987 10.721768 4.873284 3.516101 28 C 13.042547 11.943943 11.032572 5.078794 2.596665 29 C 12.205384 10.940904 10.128447 4.232558 3.517486 30 C 10.835755 9.617490 8.776118 2.844961 4.841761 31 C 14.448593 13.298227 12.417341 6.480042 1.163876 32 H 2.156350 2.102913 3.136394 9.009455 16.499832 33 H 2.153235 3.245010 2.137702 6.584495 14.010946 34 H 4.380829 4.267612 3.733646 5.834641 13.226084 35 H 6.814442 5.652732 6.098379 7.867584 14.488460 36 H 6.325074 4.809914 4.209249 2.559903 9.756452 37 H 9.182749 8.888258 7.652201 3.346893 7.722963 38 H 11.136106 10.575328 9.419150 4.084797 5.639575 39 H 13.408801 12.647085 11.572369 5.834782 3.499223 40 H 12.710472 11.291685 10.584694 4.870314 3.500549 41 H 10.257293 8.883735 8.147912 2.486214 5.657813 42 H 4.219264 2.510423 2.057372 4.771561 11.991517 43 H 3.989802 3.243078 2.081228 4.521995 11.794818 11 12 13 14 15 11 C 0.000000 12 C 2.097864 0.000000 13 C 3.487301 2.533105 0.000000 14 C 4.367882 3.299500 1.559963 0.000000 15 C 4.253298 3.831705 2.578905 1.570764 0.000000 16 C 4.428308 4.045178 3.617273 2.577674 1.401520 17 C 4.945350 5.057568 4.761438 3.849441 2.402916 18 C 5.339359 5.808279 5.141892 4.381483 2.810768 19 C 5.168734 5.644196 4.468698 3.879753 2.439585 20 C 4.617905 4.717430 3.187793 2.598358 1.398765 21 C 5.723323 4.671609 2.498935 1.486066 2.456413 22 C 6.867121 5.528428 3.557290 2.580333 3.657394 23 C 8.846008 7.171609 5.618612 4.756330 5.903058 24 C 9.056483 7.608611 5.668872 4.814962 5.818010 25 C 10.422659 9.035229 6.990773 6.187896 7.097847 26 C 11.523025 9.995375 8.108894 7.324593 8.309875 27 C 12.793078 11.321286 9.347896 8.587866 9.510180 28 C 13.070923 11.773131 9.613974 8.875451 9.666476 29 C 12.117965 10.976558 8.697093 7.969148 8.652086 30 C 10.773241 9.606090 7.353922 6.592925 7.318162 31 C 14.447172 13.183106 10.989246 10.272996 11.023548 32 H 1.081497 3.141330 4.475451 5.327128 5.010307 33 H 3.157224 1.079701 2.862733 3.405430 4.219543 34 H 4.570234 3.820519 3.855915 2.805525 2.181685 35 H 6.122642 6.762792 6.214848 5.466999 3.896432 36 H 6.010694 5.286123 2.908200 2.197290 2.686668 37 H 9.666477 7.884544 6.529519 5.703946 6.867820 38 H 11.487261 9.823244 8.149842 7.370043 8.446258 39 H 13.652176 12.097763 10.224501 9.473184 10.440042 40 H 12.515029 11.522601 9.152263 8.462537 9.022506 41 H 10.082817 9.077870 6.728158 5.985794 6.585152 42 H 3.759567 3.343632 1.087042 2.183922 2.840264 43 H 4.118060 2.776599 1.092091 2.162470 3.509293 16 17 18 19 20 16 C 0.000000 17 C 1.389996 0.000000 18 C 2.440732 1.398386 0.000000 19 C 2.810560 2.399745 1.388515 0.000000 20 C 2.397579 2.723557 2.374669 1.371161 0.000000 21 C 3.578280 4.712633 5.020016 4.308801 3.026226 22 C 4.545046 5.719446 6.145570 5.539859 4.330302 23 C 6.513199 7.714070 8.317301 7.867528 6.716855 24 C 6.617451 7.709857 8.084042 7.467110 6.358648 25 C 7.928377 8.933197 9.188994 8.509287 7.477711 26 C 9.052898 10.095392 10.444698 9.833423 8.791713 27 C 10.283152 11.263803 11.523537 10.867117 9.881353 28 C 10.524854 11.404099 11.494527 10.744178 9.840894 29 C 9.580924 10.394940 10.371144 9.550675 8.690972 30 C 8.251437 9.121506 9.164744 8.363949 7.436521 31 C 11.888104 12.720166 12.750106 11.979209 11.128032 32 H 5.088716 5.352949 5.603158 5.502005 5.183866 33 H 4.367591 5.522404 6.420074 6.306439 5.294039 34 H 1.082580 2.133779 3.405954 3.891819 3.399589 35 H 3.404739 2.141287 1.089570 2.180544 3.382085 36 H 3.964069 4.877758 4.876258 3.929867 2.713030 37 H 7.376335 8.584803 9.265552 8.884255 7.746811 38 H 9.094582 10.205368 10.691280 10.168824 9.084130 39 H 11.162628 12.168273 12.488503 11.874221 10.876352 40 H 9.995547 10.711994 10.549113 9.664468 8.896739 41 H 7.587946 8.388451 8.318274 7.445285 6.559047 42 H 4.076526 5.031625 5.114892 4.194362 2.943017 43 H 4.483390 5.720163 6.183044 5.515443 4.197882 21 22 23 24 25 21 C 0.000000 22 C 1.382171 0.000000 23 C 3.805602 2.438585 0.000000 24 C 3.540232 2.236124 1.408815 0.000000 25 C 4.822385 3.621728 2.562410 1.475568 0.000000 26 C 6.043354 4.749276 3.027378 2.514750 1.405289 27 C 7.245431 6.010222 4.415432 3.787253 2.428148 28 C 7.443482 6.358541 5.233885 4.279371 2.803988 29 C 6.496424 5.572671 4.986193 3.768761 2.428361 30 C 5.127134 4.185642 3.809520 2.487817 1.406067 31 C 8.826551 7.775630 6.641116 5.712140 4.236777 32 H 6.657439 7.854253 9.890941 10.057633 11.405096 33 H 4.673998 5.282373 6.610477 7.221105 8.667389 34 H 3.901033 4.644118 6.317995 6.650195 8.024555 35 H 6.058918 7.146850 9.271266 9.006306 10.052872 36 H 1.084076 2.088254 4.471347 3.878256 4.940149 37 H 4.852393 3.501372 1.080816 2.240699 2.945773 38 H 6.225602 4.863365 2.719475 2.752328 2.170076 39 H 8.178917 6.897270 5.066437 4.661825 3.410640 40 H 6.977003 6.213510 5.931442 4.635994 3.411500 41 H 4.500762 3.799835 4.087089 2.679762 2.153189 42 H 2.703912 3.885138 6.094118 5.902136 7.098283 43 H 2.757920 3.450797 5.176122 5.348856 6.664289 26 27 28 29 30 26 C 0.000000 27 C 1.388875 0.000000 28 C 2.416966 1.405017 0.000000 29 C 2.797782 2.434256 1.405905 0.000000 30 C 2.423011 2.797109 2.416467 1.387795 0.000000 31 C 3.726383 2.457308 1.432790 2.458836 3.726313 32 H 12.536387 13.790724 14.021337 13.025450 11.694378 33 H 9.513581 10.867254 11.434818 10.748474 9.379376 34 H 9.034598 10.319417 10.700731 9.869806 8.520874 35 H 11.305830 12.340895 12.259646 11.118790 9.964933 36 H 6.271195 7.347271 7.339592 6.244190 4.941078 37 H 2.888632 4.224888 5.278375 5.316951 4.326872 38 H 1.083860 2.130991 3.390985 3.881509 3.413484 39 H 2.149219 1.083939 2.161468 3.416328 3.881041 40 H 3.881898 3.416084 2.161983 1.084126 2.149129 41 H 3.402146 3.880276 3.400772 2.146206 1.083205 42 H 8.302742 9.455733 9.570428 8.550802 7.261600 43 H 7.673781 8.926203 9.289428 8.480296 7.153752 31 32 33 34 35 31 C 0.000000 32 H 15.384101 0.000000 33 H 12.855200 4.172073 0.000000 34 H 12.090559 5.301303 3.921381 0.000000 35 H 13.473409 6.240225 7.399135 4.269587 0.000000 36 H 8.660363 6.851995 5.457095 4.523947 5.862920 37 H 6.612875 10.726359 7.218158 7.073914 10.205515 38 H 4.586367 12.529300 9.238399 8.948251 11.579997 39 H 2.679902 14.668438 11.577937 11.130940 13.307789 40 H 2.681380 13.373430 11.381099 10.384305 11.239449 41 H 4.602178 10.958873 8.962758 7.971109 9.103696 42 H 10.896313 4.603572 3.842468 4.549215 6.150402 43 H 10.666375 5.145299 2.774636 4.544520 7.264094 36 37 38 39 40 36 H 0.000000 37 H 5.549377 0.000000 38 H 6.625446 2.215390 0.000000 39 H 8.347097 4.664315 2.451890 0.000000 40 H 6.567586 6.341933 4.965592 4.311519 0.000000 41 H 4.135463 4.814105 4.308440 4.964213 2.477416 42 H 2.689233 7.067415 8.474123 10.385951 8.889953 43 H 3.310019 6.006130 7.635602 9.745382 9.013911 41 42 43 41 H 0.000000 42 H 6.529091 0.000000 43 H 6.649872 1.781487 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): 0.3099778 0.0578064 0.0546144 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 2787.6835699585 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67606.chk" B after Tr= 0.000629 -0.000347 0.000201 Rot= 1.000000 0.000007 0.000001 -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= 37892748. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1655. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 2425 2244. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1655. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3231 999. Error on total polarization charges = 0.01037 SCF Done: E(RB3LYP) = -1754.75193607 A.U. after 8 cycles NFock= 8 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 -0.000004086 0.000001040 -0.000002404 2 9 0.000000464 0.000005867 -0.000002285 3 9 -0.000002875 -0.000012727 -0.000005020 4 8 0.000021497 0.000004132 -0.000001885 5 1 -0.000019722 -0.000002505 -0.000004270 6 7 0.000012618 -0.000001150 -0.000002392 7 7 0.000016456 0.000011949 0.000008508 8 7 -0.000005929 0.000001714 -0.000015502 9 7 -0.000006447 0.000007018 0.000010249 10 7 0.000034028 -0.000002313 -0.000004590 11 6 -0.000029050 -0.000009885 0.000008659 12 6 -0.000001098 0.000001320 0.000007791 13 6 -0.000009258 0.000007489 -0.000000806 14 6 -0.000008269 -0.000017102 0.000000072 15 6 0.000004370 0.000013234 0.000011030 16 6 -0.000002259 -0.000010161 -0.000000785 17 6 -0.000002261 0.000020634 0.000010047 18 6 -0.000002536 -0.000024277 -0.000004634 19 6 -0.000007837 0.000015155 -0.000015348 20 6 0.000019592 -0.000005891 0.000026652 21 6 0.000008682 0.000009046 -0.000011438 22 6 0.000002163 -0.000015500 0.000007807 23 6 0.000007995 -0.000007683 -0.000003863 24 6 -0.000004861 0.000014184 0.000001003 25 6 0.000004883 0.000001755 -0.000007234 26 6 -0.000005152 0.000006364 0.000000906 27 6 0.000005724 0.000006861 -0.000010501 28 6 0.000027038 -0.000000316 -0.000001640 29 6 0.000005490 -0.000009568 0.000003981 30 6 -0.000000695 -0.000002243 -0.000001065 31 6 -0.000060375 0.000002174 0.000008012 32 1 0.000000752 -0.000000439 -0.000001492 33 1 -0.000002261 -0.000007438 -0.000002807 34 1 -0.000003060 -0.000000652 -0.000012663 35 1 -0.000000845 0.000007257 -0.000001087 36 1 0.000001847 0.000005569 0.000004209 37 1 -0.000001308 -0.000004087 0.000001880 38 1 -0.000000905 -0.000007991 -0.000002984 39 1 0.000000530 -0.000003444 0.000003987 40 1 0.000002080 0.000003600 0.000002852 41 1 0.000001246 0.000000894 -0.000001314 42 1 0.000000093 0.000007350 0.000001063 43 1 0.000003540 -0.000009239 -0.000000702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060375 RMS 0.000010719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052724 RMS 0.000006942 Search for a local minimum. Step number 11 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 DE= -1.04D-07 DEPred=-1.51D-07 R= 6.85D-01 Trust test= 6.85D-01 RLast= 2.87D-03 DXMaxT set to 1.34D-01 ITU= 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00234 0.00623 0.00866 0.01075 0.01089 Eigenvalues --- 0.01148 0.01456 0.01494 0.01591 0.01670 Eigenvalues --- 0.01733 0.01760 0.01918 0.01967 0.01979 Eigenvalues --- 0.02019 0.02020 0.02082 0.02085 0.02093 Eigenvalues --- 0.02128 0.02129 0.02142 0.02162 0.02166 Eigenvalues --- 0.02186 0.02239 0.02258 0.02284 0.02364 Eigenvalues --- 0.02396 0.02445 0.02452 0.03286 0.03527 Eigenvalues --- 0.04420 0.05476 0.05777 0.06886 0.07500 Eigenvalues --- 0.07830 0.08257 0.09404 0.11989 0.12962 Eigenvalues --- 0.15692 0.15839 0.15997 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16008 0.16065 0.16119 Eigenvalues --- 0.16224 0.17720 0.20082 0.21788 0.22030 Eigenvalues --- 0.22427 0.22910 0.23037 0.23564 0.23701 Eigenvalues --- 0.23866 0.24034 0.24441 0.24776 0.24972 Eigenvalues --- 0.25005 0.25020 0.25119 0.25771 0.25801 Eigenvalues --- 0.26172 0.27082 0.29838 0.32458 0.33153 Eigenvalues --- 0.34339 0.34515 0.34996 0.35054 0.35248 Eigenvalues --- 0.35365 0.35391 0.35415 0.35539 0.35624 Eigenvalues --- 0.35864 0.35892 0.36018 0.36802 0.37498 Eigenvalues --- 0.38697 0.39896 0.40602 0.41152 0.41892 Eigenvalues --- 0.42341 0.43206 0.43771 0.44709 0.44842 Eigenvalues --- 0.45421 0.45865 0.46083 0.46145 0.47462 Eigenvalues --- 0.48171 0.49210 0.50419 0.50586 0.51784 Eigenvalues --- 0.52389 0.53123 0.53315 0.54567 0.55024 Eigenvalues --- 0.58574 0.63636 1.25649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.14523031D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80925 0.43116 -0.08512 -0.11893 -0.02986 RFO-DIIS coefs: -0.00084 -0.00074 -0.00491 Iteration 1 RMS(Cart)= 0.00032683 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38095 -0.00000 0.00005 -0.00007 -0.00001 3.38093 R2 3.20037 0.00000 0.00003 -0.00008 -0.00005 3.20032 R3 2.56536 -0.00000 -0.00004 0.00005 0.00001 2.56537 R4 2.61862 -0.00001 -0.00004 0.00005 0.00002 2.61864 R5 1.83164 0.00002 -0.00004 0.00006 0.00001 1.83166 R6 2.68144 -0.00000 0.00015 -0.00013 0.00001 2.68145 R7 2.57929 -0.00000 0.00003 -0.00002 0.00001 2.57930 R8 2.50306 -0.00000 -0.00005 0.00008 0.00002 2.50308 R9 2.57743 -0.00001 -0.00002 0.00003 0.00001 2.57744 R10 2.50223 -0.00000 -0.00002 0.00001 -0.00000 2.50222 R11 2.55468 0.00000 0.00003 -0.00005 -0.00002 2.55466 R12 2.73976 -0.00001 -0.00003 0.00003 0.00000 2.73976 R13 2.54517 0.00000 -0.00002 0.00004 0.00002 2.54519 R14 2.53668 -0.00001 0.00004 -0.00007 -0.00003 2.53665 R15 2.19941 -0.00001 0.00001 -0.00001 -0.00000 2.19940 R16 2.04373 0.00000 -0.00002 0.00003 0.00001 2.04374 R17 2.04034 0.00000 -0.00002 0.00003 0.00001 2.04035 R18 2.94790 -0.00001 -0.00000 -0.00000 -0.00000 2.94790 R19 2.05421 0.00001 -0.00000 0.00001 0.00001 2.05422 R20 2.06375 0.00001 -0.00003 0.00004 0.00001 2.06377 R21 2.96831 -0.00001 -0.00005 -0.00006 -0.00011 2.96820 R22 2.80826 -0.00000 -0.00000 0.00003 0.00002 2.80828 R23 2.64849 0.00002 -0.00003 0.00004 0.00001 2.64850 R24 2.64328 -0.00001 0.00004 -0.00002 0.00002 2.64330 R25 2.62671 0.00000 0.00001 0.00000 0.00001 2.62672 R26 2.04578 0.00000 -0.00001 0.00002 0.00001 2.04579 R27 2.64257 -0.00002 0.00006 -0.00011 -0.00004 2.64252 R28 2.62391 0.00000 -0.00005 0.00009 0.00004 2.62395 R29 2.05899 0.00000 -0.00001 0.00003 0.00001 2.05900 R30 2.59112 0.00002 -0.00008 0.00011 0.00003 2.59115 R31 2.61192 0.00000 -0.00002 0.00001 -0.00001 2.61192 R32 2.04861 0.00001 -0.00000 0.00001 0.00001 2.04862 R33 2.66227 0.00001 -0.00005 0.00009 0.00004 2.66232 R34 2.04245 0.00000 -0.00001 0.00002 0.00001 2.04246 R35 2.78842 -0.00001 0.00004 -0.00007 -0.00003 2.78838 R36 2.65561 -0.00000 0.00001 -0.00003 -0.00001 2.65560 R37 2.65708 -0.00000 0.00002 -0.00003 -0.00001 2.65707 R38 2.62459 -0.00000 -0.00000 0.00001 0.00001 2.62460 R39 2.04820 0.00001 -0.00002 0.00004 0.00001 2.04821 R40 2.65510 -0.00000 0.00001 -0.00002 -0.00001 2.65508 R41 2.04835 0.00000 -0.00001 0.00002 0.00001 2.04835 R42 2.65678 -0.00000 0.00001 -0.00002 -0.00001 2.65677 R43 2.70758 0.00001 -0.00003 0.00005 0.00002 2.70760 R44 2.62255 0.00000 -0.00002 0.00003 0.00001 2.62257 R45 2.04870 0.00000 -0.00001 0.00001 0.00000 2.04870 R46 2.04696 0.00000 -0.00001 0.00002 0.00001 2.04697 A1 1.55060 -0.00000 -0.00001 0.00001 -0.00000 1.55059 A2 1.90959 -0.00000 0.00001 -0.00005 -0.00003 1.90955 A3 1.78925 -0.00000 -0.00008 0.00011 0.00003 1.78928 A4 1.78551 -0.00001 -0.00009 0.00011 0.00002 1.78553 A5 1.91150 0.00001 0.00003 -0.00003 0.00000 1.91150 A6 2.11328 -0.00000 -0.00005 0.00008 0.00003 2.11331 A7 2.25812 -0.00001 0.00002 -0.00005 -0.00003 2.25809 A8 1.96368 -0.00001 0.00002 -0.00003 -0.00001 1.96367 A9 2.01090 0.00001 0.00011 -0.00014 -0.00003 2.01087 A10 2.15053 -0.00001 -0.00005 0.00005 0.00000 2.15053 A11 2.12174 -0.00000 -0.00006 0.00008 0.00003 2.12177 A12 1.92761 -0.00000 0.00003 -0.00005 -0.00002 1.92759 A13 2.21432 -0.00000 0.00001 0.00000 0.00001 2.21433 A14 2.14125 0.00001 -0.00004 0.00004 0.00000 2.14126 A15 1.96621 -0.00001 0.00002 -0.00005 -0.00003 1.96618 A16 1.87667 0.00000 0.00001 -0.00000 0.00001 1.87667 A17 1.90438 -0.00000 0.00003 -0.00005 -0.00002 1.90436 A18 1.91811 -0.00000 0.00002 -0.00001 0.00001 1.91812 A19 1.88410 0.00000 -0.00002 0.00004 0.00002 1.88412 A20 1.91418 0.00000 -0.00005 0.00006 0.00001 1.91419 A21 1.83066 0.00000 0.00000 -0.00002 -0.00002 1.83064 A22 1.95392 0.00000 0.00015 -0.00017 -0.00003 1.95389 A23 1.95483 0.00001 -0.00018 0.00023 0.00005 1.95489 A24 1.93594 -0.00000 0.00001 -0.00000 0.00001 1.93595 A25 1.92378 -0.00001 -0.00002 -0.00004 -0.00005 1.92373 A26 1.86601 -0.00001 0.00003 -0.00000 0.00003 1.86604 A27 2.09738 0.00002 0.00012 -0.00008 0.00004 2.09742 A28 2.12904 -0.00003 -0.00010 0.00010 -0.00000 2.12904 A29 2.05570 0.00000 -0.00002 -0.00001 -0.00004 2.05567 A30 2.07364 -0.00001 0.00006 -0.00006 -0.00000 2.07364 A31 2.13532 0.00001 -0.00002 0.00007 0.00005 2.13538 A32 2.07310 -0.00001 -0.00004 -0.00001 -0.00005 2.07305 A33 2.06221 -0.00000 -0.00002 0.00001 -0.00000 2.06221 A34 2.08784 -0.00001 0.00006 -0.00006 -0.00001 2.08783 A35 2.13220 0.00001 -0.00005 0.00006 0.00001 2.13221 A36 2.07477 0.00000 -0.00006 0.00010 0.00004 2.07481 A37 2.06390 0.00000 0.00001 -0.00004 -0.00003 2.06387 A38 2.14348 -0.00000 0.00005 -0.00006 -0.00001 2.14347 A39 2.07243 -0.00000 0.00012 -0.00020 -0.00008 2.07235 A40 2.04408 -0.00001 -0.00001 -0.00003 -0.00005 2.04403 A41 2.08367 0.00001 0.00007 -0.00009 -0.00002 2.08365 A42 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0.00002 0.00001 2.06853 A61 2.09064 0.00000 -0.00001 0.00002 0.00001 2.09065 A62 2.09815 -0.00000 -0.00000 -0.00000 -0.00000 2.09815 A63 2.09439 -0.00000 0.00002 -0.00002 -0.00001 2.09439 A64 2.09429 -0.00000 0.00002 -0.00003 -0.00001 2.09428 A65 2.09391 0.00000 -0.00001 0.00002 0.00001 2.09392 A66 2.09498 0.00000 -0.00000 0.00000 -0.00000 2.09498 A67 2.09016 0.00000 -0.00001 0.00002 0.00000 2.09016 A68 2.09367 -0.00000 0.00002 -0.00003 -0.00001 2.09367 A69 2.09935 0.00000 -0.00001 0.00001 0.00001 2.09936 A70 2.10705 -0.00000 0.00001 -0.00001 -0.00000 2.10704 A71 2.08035 0.00000 0.00000 0.00000 0.00000 2.08035 A72 2.09579 0.00000 -0.00001 0.00001 -0.00000 2.09579 A73 3.14192 0.00000 -0.00006 0.00006 -0.00000 3.14191 A74 3.14056 0.00005 0.00052 0.00095 0.00148 3.14204 D1 -0.00677 -0.00000 -0.00008 0.00008 0.00000 -0.00676 D2 3.08613 -0.00000 0.00001 0.00003 0.00004 3.08617 D3 0.00148 0.00000 0.00003 -0.00000 0.00003 0.00151 D4 3.13708 0.00000 0.00003 -0.00005 -0.00001 3.13707 D5 -2.91248 0.00000 0.00030 0.00021 0.00052 -2.91197 D6 -0.81169 0.00000 0.00040 0.00010 0.00050 -0.81119 D7 1.28409 0.00000 0.00042 0.00014 0.00056 1.28465 D8 0.00193 0.00001 -0.00002 0.00029 0.00027 0.00220 D9 3.13625 -0.00000 0.00002 -0.00007 -0.00005 3.13620 D10 -0.00396 -0.00000 0.00004 -0.00017 -0.00013 -0.00409 D11 3.13787 -0.00000 0.00006 -0.00016 -0.00011 3.13776 D12 -0.00329 0.00001 0.00002 0.00016 0.00018 -0.00310 D13 -3.12120 0.00001 0.00005 0.00018 0.00023 -3.12097 D14 0.00083 -0.00001 0.00000 -0.00029 -0.00028 0.00054 D15 -3.13362 0.00000 -0.00004 0.00007 0.00003 -3.13359 D16 0.00480 -0.00000 -0.00004 0.00000 -0.00003 0.00477 D17 -3.13701 -0.00000 -0.00006 0.00000 -0.00005 -3.13707 D18 3.12016 -0.00000 -0.00007 -0.00002 -0.00008 3.12008 D19 -0.02165 -0.00000 -0.00009 -0.00002 -0.00010 -0.02176 D20 1.78924 -0.00000 -0.00008 -0.00011 -0.00018 1.78906 D21 -0.32675 0.00000 -0.00012 -0.00007 -0.00018 -0.32694 D22 -2.40173 -0.00000 -0.00007 -0.00011 -0.00019 -2.40192 D23 -1.32348 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0.00001 -0.00003 -0.00003 2.00080 D42 -1.09023 0.00000 0.00006 -0.00006 0.00000 -1.09023 D43 -2.18440 -0.00001 0.00001 -0.00008 -0.00007 -2.18447 D44 1.00773 -0.00001 0.00007 -0.00011 -0.00004 1.00770 D45 0.12774 -0.00000 -0.00014 0.00016 0.00002 0.12776 D46 -3.01563 -0.00000 -0.00007 0.00003 -0.00004 -3.01567 D47 -1.90336 -0.00000 -0.00002 0.00007 0.00004 -1.90332 D48 1.23645 -0.00000 0.00004 -0.00006 -0.00002 1.23644 D49 2.27409 0.00001 -0.00005 0.00009 0.00004 2.27413 D50 -0.86928 0.00001 0.00002 -0.00003 -0.00002 -0.86930 D51 -3.11213 0.00000 -0.00003 -0.00002 -0.00005 -3.11218 D52 -0.02206 -0.00000 0.00003 -0.00008 -0.00004 -0.02211 D53 -0.01899 -0.00000 -0.00008 0.00001 -0.00007 -0.01907 D54 3.07108 -0.00000 -0.00002 -0.00005 -0.00007 3.07101 D55 0.04803 0.00000 0.00021 -0.00014 0.00007 0.04810 D56 -3.13253 -0.00000 0.00010 -0.00005 0.00004 -3.13249 D57 -3.04417 0.00000 0.00026 -0.00016 0.00010 -3.04408 D58 0.05845 -0.00000 0.00015 -0.00008 0.00007 0.05852 D59 -3.14059 -0.00000 0.00014 -0.00025 -0.00012 -3.14070 D60 -0.04577 0.00000 -0.00005 0.00009 0.00004 -0.04572 D61 0.05066 0.00000 0.00008 -0.00020 -0.00012 0.05054 D62 -3.13770 0.00000 -0.00010 0.00014 0.00004 -3.13766 D63 -3.11555 0.00000 -0.00007 0.00024 0.00016 -3.11539 D64 0.07345 0.00000 -0.00003 0.00013 0.00011 0.07356 D65 0.07348 -0.00000 0.00011 -0.00011 -0.00000 0.07348 D66 -3.02070 -0.00000 0.00016 -0.00022 -0.00006 -3.02076 D67 -0.03434 -0.00000 -0.00005 0.00005 -0.00001 -0.03435 D68 3.05756 0.00000 -0.00010 0.00015 0.00005 3.05761 D69 3.07046 -0.00000 -0.00020 0.00014 -0.00006 3.07041 D70 -0.03132 0.00000 -0.00008 0.00005 -0.00003 -0.03135 D71 0.06436 0.00000 -0.00017 0.00013 -0.00004 0.06432 D72 -3.13026 0.00000 -0.00007 0.00007 0.00000 -3.13026 D73 -3.07548 0.00000 -0.00024 0.00025 0.00002 -3.07546 D74 0.01309 0.00000 -0.00014 0.00019 0.00006 0.01315 D75 0.00413 -0.00000 0.00002 -0.00008 -0.00006 0.00407 D76 3.13680 -0.00000 0.00002 -0.00006 -0.00004 3.13677 D77 -3.13090 -0.00000 0.00002 -0.00003 -0.00001 -3.13092 D78 0.00177 0.00000 0.00002 -0.00002 0.00001 0.00178 D79 -3.08663 -0.00000 -0.00007 -0.00020 -0.00027 -3.08690 D80 0.05490 -0.00000 -0.00009 -0.00015 -0.00024 0.05466 D81 0.06438 -0.00000 -0.00007 -0.00022 -0.00029 0.06409 D82 -3.07728 -0.00000 -0.00009 -0.00017 -0.00026 -3.07754 D83 -3.13943 0.00000 -0.00001 0.00002 0.00001 -3.13942 D84 0.00680 -0.00000 -0.00001 -0.00000 -0.00002 0.00678 D85 0.00223 -0.00000 0.00001 -0.00003 -0.00002 0.00221 D86 -3.13473 -0.00000 0.00000 -0.00005 -0.00005 -3.13478 D87 3.13958 -0.00000 0.00001 -0.00002 -0.00001 3.13957 D88 -0.00082 -0.00000 0.00001 -0.00002 -0.00001 -0.00083 D89 -0.00208 0.00000 -0.00001 0.00003 0.00002 -0.00206 D90 3.14071 0.00000 -0.00001 0.00002 0.00002 3.14073 D91 -0.00076 0.00000 0.00000 0.00002 0.00003 -0.00073 D92 -3.14083 -0.00000 -0.00000 -0.00000 -0.00001 -3.14084 D93 3.13631 0.00000 0.00001 0.00005 0.00005 3.13636 D94 -0.00377 0.00000 -0.00000 0.00002 0.00002 -0.00375 D95 -0.00090 -0.00000 -0.00002 -0.00002 -0.00003 -0.00093 D96 3.14115 -0.00000 -0.00002 -0.00005 -0.00007 3.14108 D97 3.13918 -0.00000 -0.00001 0.00001 0.00000 3.13918 D98 -0.00196 -0.00000 -0.00001 -0.00003 -0.00004 -0.00200 D99 0.00105 0.00000 0.00002 0.00002 0.00003 0.00108 D100 -3.14106 0.00000 0.00001 -0.00001 0.00000 -3.14106 D101 -3.14100 0.00000 0.00002 0.00005 0.00007 -3.14093 D102 0.00007 0.00000 0.00002 0.00003 0.00005 0.00012 D103 0.00046 -0.00000 -0.00000 -0.00002 -0.00003 0.00043 D104 3.14084 -0.00000 -0.00001 -0.00002 -0.00002 3.14082 D105 -3.14062 0.00000 -0.00000 0.00000 0.00000 -3.14062 D106 -0.00023 0.00000 -0.00000 0.00001 0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000053 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.001739 0.000006 NO RMS Displacement 0.000327 0.000004 NO Predicted change in Energy=-5.713366D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174026 5.334113 7.729174 2 9 0 -0.349139 7.450929 1.365834 3 9 0 2.903516 10.173647 4.808718 4 8 0 2.669087 5.922811 5.013921 5 1 0 1.720739 5.727674 4.968728 6 7 0 5.256181 6.048899 1.668081 7 7 0 4.961574 8.129260 2.529126 8 7 0 4.756646 7.179341 3.486174 9 7 0 1.852911 7.720944 8.754258 10 7 0 -0.048929 9.151274 16.000352 11 6 0 5.256947 7.398624 1.465068 12 6 0 4.934099 5.951452 2.949198 13 6 0 4.376623 7.546734 4.836203 14 6 0 2.857610 7.325627 5.114037 15 6 0 1.977565 8.111751 4.077388 16 6 0 1.169713 7.415622 3.167962 17 6 0 0.429606 8.138564 2.239684 18 6 0 0.423488 9.536756 2.218708 19 6 0 1.249526 10.224229 3.097952 20 6 0 2.011757 9.506971 3.983771 21 6 0 2.501675 7.840536 6.461851 22 6 0 2.168514 7.117952 7.592011 23 6 0 1.758045 5.492782 9.363139 24 6 0 1.629344 6.842861 9.744640 25 6 0 1.271276 7.317413 11.095135 26 6 0 1.095242 6.424824 12.166169 27 6 0 0.755684 6.891671 13.429396 28 6 0 0.586621 8.270196 13.641859 29 6 0 0.762292 9.172062 12.577745 30 6 0 1.101381 8.695038 11.319389 31 6 0 0.235712 8.756147 14.943254 32 1 0 5.487258 7.854195 0.511623 33 1 0 4.819495 5.042850 3.521103 34 1 0 1.137266 6.334121 3.131944 35 1 0 -0.265645 10.039372 1.540732 36 1 0 2.501612 8.917455 6.586266 37 1 0 1.618500 4.614247 9.977047 38 1 0 1.225364 5.357900 12.026495 39 1 0 0.622463 6.196441 14.250273 40 1 0 0.632184 10.235679 12.742443 41 1 0 1.237303 9.385180 10.495634 42 1 0 4.629128 8.595095 4.973521 43 1 0 4.940739 6.936760 5.544994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165149 0.000000 3 F 5.699326 5.463186 0.000000 4 O 2.822100 4.975276 4.262238 0.000000 5 H 2.824963 4.498316 4.603394 0.969271 0.000000 6 N 6.837210 5.785901 5.693169 4.231264 4.847351 7 N 6.528688 5.478782 3.689399 4.037093 4.714052 8 N 5.298853 5.535217 3.761526 2.875896 3.677232 9 N 2.617418 7.714320 4.763068 4.229603 4.280283 10 N 9.376814 14.736024 11.619589 11.769123 11.685439 11 C 7.280497 5.607208 4.941598 4.633508 5.250950 12 C 5.554033 5.715599 5.040637 3.064993 3.801877 13 C 4.256337 5.863912 3.011889 2.363130 3.221841 14 C 3.357433 4.934365 2.864707 1.418963 1.966480 15 C 4.592321 3.633560 2.375636 2.479265 2.558177 16 C 5.113314 2.357079 3.647582 2.807876 2.528944 17 C 6.406438 1.357534 4.106304 4.197765 3.863560 18 C 7.147854 2.382230 3.642021 5.090827 4.873866 19 C 6.798246 3.639664 2.380118 4.918159 4.892939 20 C 5.609556 4.081021 1.385723 3.786752 3.916365 21 C 2.827652 5.852207 2.887514 2.408775 2.702492 22 C 1.789113 6.724190 4.198122 2.885391 3.002497 23 C 1.693534 8.498908 6.630638 4.464372 4.400842 24 C 2.575870 8.630674 6.089415 4.930240 4.905235 25 C 4.009754 9.864221 7.095162 6.393743 6.345245 26 C 4.694716 10.944695 8.453143 7.340549 7.258127 27 C 6.077024 12.126951 9.471043 8.684471 8.594715 28 C 6.789719 12.338866 9.328210 9.180860 9.108997 29 C 6.342830 11.397566 8.120702 8.450144 8.407114 30 C 5.033491 10.135337 6.915404 7.064125 7.037026 31 C 8.216468 13.652545 10.575222 10.608524 10.529393 32 H 8.331948 5.912345 5.524545 5.651815 6.210841 33 H 4.979076 6.095802 5.626190 2.761719 3.488108 34 H 4.817614 2.564333 4.546776 2.461196 2.020394 35 H 8.147900 2.595688 4.554267 6.133659 5.855563 36 H 3.775433 6.126205 2.213419 3.386474 3.660723 37 H 2.424819 9.277464 7.698689 5.239150 5.131610 38 H 4.400852 10.977683 8.837643 7.181898 7.084787 39 H 6.758379 12.981776 10.495920 9.464341 9.358046 40 H 7.178822 11.753512 8.252684 9.081842 9.051944 41 H 4.994187 9.466328 5.978208 6.639818 6.645129 42 H 4.924952 6.253612 2.344510 3.314286 4.084220 43 H 3.872185 6.761106 3.894845 2.543724 3.487459 6 7 8 9 10 6 N 0.000000 7 N 2.270703 0.000000 8 N 2.198385 1.363922 0.000000 9 N 8.036908 6.970135 6.039679 0.000000 10 N 15.594323 14.409150 13.549418 7.626842 0.000000 11 C 1.364907 1.324120 2.093622 8.051313 15.572366 12 C 1.324573 2.218122 1.351867 6.806141 14.331855 13 C 3.613050 2.450329 1.449819 4.663756 12.116034 14 C 4.388370 3.428449 2.505529 3.796959 11.414587 15 C 4.561737 3.361805 2.990354 4.694825 12.138548 16 C 4.562543 3.910959 3.608763 5.636194 13.006452 17 C 5.290487 4.541211 4.604032 6.681308 13.806179 18 C 5.985253 4.761473 5.093145 6.932087 13.795125 19 C 5.960805 4.300204 4.660680 6.214846 13.011885 20 C 5.277023 3.565880 3.633163 5.096339 12.197178 21 C 5.811842 4.647666 3.791666 2.385440 9.960251 22 C 6.765317 5.869986 4.853874 1.346856 8.930378 23 C 8.471136 7.994833 6.809905 2.311805 7.791169 24 C 8.889046 8.051225 7.004401 1.342337 6.875994 25 C 10.312998 9.362366 8.370374 2.445576 5.400662 26 C 11.298876 10.522653 9.450793 3.727617 4.841861 27 C 12.621144 11.748916 10.721853 4.873245 3.516109 28 C 13.042634 11.943740 11.032543 5.078761 2.596673 29 C 12.205325 10.940574 10.128300 4.232523 3.517492 30 C 10.835689 9.617168 8.775964 2.844917 4.841775 31 C 14.448686 13.298021 12.417321 6.480020 1.163873 32 H 2.156359 2.102932 3.136427 9.009288 16.499470 33 H 2.153258 3.245017 2.137701 6.584734 14.011152 34 H 4.380606 4.267463 3.733602 5.834881 13.226463 35 H 6.814004 5.652369 6.098190 7.867551 14.488489 36 H 6.324935 4.809683 4.209131 2.559813 9.756278 37 H 9.183129 8.888362 7.652392 3.346898 7.723027 38 H 11.136504 10.575430 9.419378 4.084768 5.639597 39 H 13.409126 12.647093 11.572527 5.834749 3.499226 40 H 12.710309 11.291256 10.584465 4.870286 3.500546 41 H 10.257088 8.883287 8.147640 2.486171 5.657828 42 H 4.219270 2.510496 2.057382 4.771320 11.991020 43 H 3.989769 3.243139 2.081220 4.522057 11.794718 11 12 13 14 15 11 C 0.000000 12 C 2.097899 0.000000 13 C 3.487329 2.533080 0.000000 14 C 4.367737 3.299500 1.559962 0.000000 15 C 4.252895 3.831554 2.578861 1.570704 0.000000 16 C 4.427823 4.045028 3.617249 2.577654 1.401526 17 C 4.944771 5.057403 4.761420 3.849412 2.402926 18 C 5.338718 5.808066 5.141862 4.381434 2.810780 19 C 5.168150 5.644008 4.468695 3.879745 2.439651 20 C 4.617386 4.717218 3.187752 2.598313 1.398775 21 C 5.723169 4.671623 2.498896 1.486077 2.456403 22 C 6.867068 5.528553 3.557257 2.580375 3.657414 23 C 8.846133 7.171913 5.618613 4.756388 5.903080 24 C 9.056473 7.608815 5.668839 4.814996 5.817997 25 C 10.422589 9.035398 6.990707 6.187895 7.097787 26 C 11.523092 9.995672 8.108917 7.324612 8.309789 27 C 12.793105 11.321560 9.347902 8.587875 9.510081 28 C 13.070800 11.773281 9.613901 8.875435 9.666381 29 C 12.117698 10.976576 8.696927 7.969103 8.652006 30 C 10.772978 9.606097 7.353741 6.592876 7.318094 31 C 14.447048 13.183268 10.989191 10.272986 11.023446 32 H 1.081502 3.141367 4.475493 5.326974 5.009886 33 H 3.157264 1.079707 2.862702 3.405511 4.219500 34 H 4.569837 3.820441 3.855951 2.805594 2.181728 35 H 6.121952 6.762560 6.214824 5.466959 3.896452 36 H 6.010440 5.286060 2.908137 2.197295 2.686681 37 H 9.666687 7.884921 6.529548 5.704019 6.867855 38 H 11.487470 9.823663 8.149952 7.370092 8.446171 39 H 13.652295 12.098121 10.224564 9.473212 10.439938 40 H 12.514651 11.522531 9.152042 8.462475 9.022433 41 H 10.082414 9.077748 6.727880 5.985711 6.585096 42 H 3.759646 3.343612 1.087049 2.183935 2.840328 43 H 4.118143 2.776515 1.092099 2.162491 3.509255 16 17 18 19 20 16 C 0.000000 17 C 1.390002 0.000000 18 C 2.440726 1.398362 0.000000 19 C 2.810613 2.399769 1.388535 0.000000 20 C 2.397566 2.723524 2.374644 1.371179 0.000000 21 C 3.578321 4.712642 5.019989 4.308792 3.026203 22 C 4.545153 5.719516 6.145577 5.539861 4.330286 23 C 6.513345 7.714177 8.317311 7.867513 6.716821 24 C 6.617553 7.709902 8.083985 7.467019 6.358564 25 C 7.928431 8.933180 9.188861 8.509112 7.477564 26 C 9.052898 10.095300 10.444489 9.833201 8.791545 27 C 10.283140 11.263691 11.523296 10.866856 9.881161 28 C 10.524866 11.404016 11.494309 10.743913 9.840695 29 C 9.580975 10.394918 10.370990 9.550441 8.690783 30 C 8.251505 9.121512 9.164628 8.363755 7.436350 31 C 11.888098 12.720052 12.749850 11.978910 11.127819 32 H 5.088190 5.352280 5.602402 5.501320 5.183299 33 H 4.367569 5.522373 6.419992 6.306379 5.293943 34 H 1.082587 2.133759 3.405929 3.891876 3.399606 35 H 3.404731 2.141256 1.089578 2.180562 3.382079 36 H 3.964121 4.877772 4.876238 3.929849 2.713018 37 H 7.376499 8.584932 9.265579 8.884255 7.746790 38 H 9.094555 10.205244 10.691049 10.168610 9.083976 39 H 11.162594 12.168126 12.488228 11.873944 10.876158 40 H 9.995616 10.711997 10.548983 9.664236 8.896548 41 H 7.588050 8.388513 8.318220 7.445123 6.558885 42 H 4.076610 5.031726 5.114990 4.194466 2.943086 43 H 4.483327 5.720116 6.183018 5.515480 4.197897 21 22 23 24 25 21 C 0.000000 22 C 1.382167 0.000000 23 C 3.805575 2.438556 0.000000 24 C 3.540200 2.236111 1.408837 0.000000 25 C 4.822329 3.621698 2.562427 1.475550 0.000000 26 C 6.043305 4.749238 3.027373 2.514721 1.405282 27 C 7.245379 6.010188 4.415435 3.787227 2.428141 28 C 7.443423 6.358515 5.233900 4.279354 2.803989 29 C 6.496350 5.572645 4.986213 3.768745 2.428358 30 C 5.127052 4.185608 3.809536 2.487797 1.406060 31 C 8.826502 7.775615 6.641140 5.712133 4.236789 32 H 6.657260 7.854171 9.891038 10.057579 11.404971 33 H 4.674114 5.282617 6.610923 7.221463 8.667725 34 H 3.901177 4.644358 6.318307 6.650466 8.024788 35 H 6.058907 7.146874 9.271292 9.006263 10.052751 36 H 1.084082 2.088226 4.471275 3.878159 4.940016 37 H 4.852374 3.501349 1.080823 2.240726 2.945809 38 H 6.225569 4.863329 2.719450 2.752303 2.170076 39 H 8.178875 6.897239 5.066435 4.661802 3.410635 40 H 6.976928 6.213492 5.931469 4.635985 3.411501 41 H 4.500663 3.799803 4.087112 2.679752 2.153187 42 H 2.703802 3.884979 6.093949 5.901916 7.098014 43 H 2.757983 3.450846 5.176180 5.348942 6.664377 26 27 28 29 30 26 C 0.000000 27 C 1.388881 0.000000 28 C 2.416972 1.405010 0.000000 29 C 2.797779 2.434242 1.405902 0.000000 30 C 2.423004 2.797100 2.416472 1.387802 0.000000 31 C 3.726401 2.457317 1.432800 2.458843 3.726328 32 H 12.536401 13.790689 14.021141 13.025105 11.694047 33 H 9.514047 10.867704 11.435152 10.748677 9.379558 34 H 9.034778 10.319592 10.700930 9.870039 8.521119 35 H 11.305613 12.340644 12.259430 11.118658 9.964845 36 H 6.271077 7.347142 7.339450 6.244028 4.940908 37 H 2.888641 4.224906 5.278408 5.316992 4.326910 38 H 1.083867 2.131006 3.390997 3.881513 3.413482 39 H 2.149225 1.083943 2.161461 3.416317 3.881035 40 H 3.881897 3.416071 2.161977 1.084128 2.149140 41 H 3.402142 3.880271 3.400780 2.146215 1.083209 42 H 8.302567 9.455530 9.570136 8.550412 7.261200 43 H 7.673974 8.926394 9.289543 8.480305 7.153729 31 32 33 34 35 31 C 0.000000 32 H 15.383896 0.000000 33 H 12.855551 4.172114 0.000000 34 H 12.090743 5.300862 3.921432 0.000000 35 H 13.473145 6.239387 7.399037 4.269544 0.000000 36 H 8.660230 6.851707 5.457139 4.524090 5.862920 37 H 6.612916 10.726546 7.218676 7.074247 10.205557 38 H 4.586391 12.529466 9.238979 8.948397 11.579746 39 H 2.679906 14.668500 11.578469 11.131092 13.307490 40 H 2.681376 13.372964 11.381219 10.384553 11.239349 41 H 4.602194 10.958399 8.962813 7.971380 9.103687 42 H 10.896038 4.603678 3.842421 4.549341 6.150511 43 H 10.666525 5.145405 2.774478 4.544489 7.264073 36 37 38 39 40 36 H 0.000000 37 H 5.549313 0.000000 38 H 6.625356 2.215359 0.000000 39 H 8.346983 4.664321 2.451903 0.000000 40 H 6.567419 6.341981 4.965598 4.311506 0.000000 41 H 4.135264 4.814150 4.308440 4.964211 2.477431 42 H 2.689087 7.067270 8.474048 10.385810 8.889501 43 H 3.310096 6.006199 7.635880 9.745638 9.013866 41 42 43 41 H 0.000000 42 H 6.528587 0.000000 43 H 6.649740 1.781504 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): 0.3099940 0.0578060 0.0546151 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.6950245386 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67606.chk" B after Tr= 0.000184 -0.000154 0.000149 Rot= 1.000000 0.000003 -0.000002 -0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37871427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 805. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2044 745. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 945 576. Error on total polarization charges = 0.01037 SCF Done: E(RB3LYP) = -1754.75193608 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002579 0.000004808 -0.000018727 2 9 -0.000003001 0.000005490 0.000003752 3 9 -0.000006140 -0.000009915 -0.000004713 4 8 0.000009851 0.000004752 0.000009973 5 1 -0.000010065 -0.000003810 0.000006317 6 7 -0.000015187 -0.000011108 -0.000007582 7 7 -0.000019676 0.000020888 0.000007634 8 7 0.000007544 0.000007871 -0.000016871 9 7 -0.000006966 0.000002747 0.000002498 10 7 -0.000019498 -0.000004919 -0.000012642 11 6 0.000012943 -0.000022284 0.000033722 12 6 0.000007214 0.000001810 -0.000008670 13 6 0.000003560 0.000013161 -0.000003985 14 6 0.000003064 -0.000027248 0.000002024 15 6 -0.000009003 0.000030064 -0.000004419 16 6 -0.000008176 -0.000012061 -0.000000341 17 6 0.000009545 0.000005625 0.000004280 18 6 -0.000002750 -0.000001103 -0.000004997 19 6 -0.000007271 -0.000002198 -0.000010471 20 6 0.000016997 -0.000001868 0.000023065 21 6 0.000007756 0.000005618 -0.000009173 22 6 0.000002674 -0.000009320 0.000000355 23 6 0.000000284 -0.000005316 0.000010655 24 6 -0.000000478 0.000002928 -0.000005449 25 6 0.000002090 -0.000001976 -0.000003297 26 6 -0.000001702 0.000003182 0.000010805 27 6 0.000000242 -0.000003449 -0.000011197 28 6 -0.000017957 0.000000194 -0.000007738 29 6 0.000000216 -0.000007633 -0.000002893 30 6 0.000002622 0.000008020 0.000005602 31 6 0.000044277 0.000006117 0.000021728 32 1 -0.000002059 -0.000001026 0.000002173 33 1 -0.000000288 -0.000004202 -0.000006184 34 1 -0.000000955 0.000003779 -0.000010874 35 1 0.000002032 0.000006468 0.000002263 36 1 0.000001184 0.000002366 0.000001013 37 1 0.000000345 -0.000000124 0.000000407 38 1 -0.000000796 -0.000002578 -0.000000787 39 1 -0.000000799 -0.000002688 0.000001834 40 1 0.000001021 0.000002337 0.000001086 41 1 0.000001621 -0.000000680 0.000001380 42 1 -0.000000365 0.000002490 0.000000303 43 1 -0.000001372 -0.000005209 -0.000001859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044277 RMS 0.000009903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042681 RMS 0.000006612 Search for a local minimum. Step number 12 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 DE= -1.29D-08 DEPred=-5.71D-08 R= 2.26D-01 Trust test= 2.26D-01 RLast= 2.06D-03 DXMaxT set to 1.34D-01 ITU= 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00234 0.00540 0.00857 0.01074 0.01092 Eigenvalues --- 0.01236 0.01451 0.01505 0.01589 0.01666 Eigenvalues --- 0.01733 0.01760 0.01919 0.01963 0.02017 Eigenvalues --- 0.02019 0.02028 0.02084 0.02092 0.02127 Eigenvalues --- 0.02129 0.02137 0.02145 0.02163 0.02166 Eigenvalues --- 0.02189 0.02238 0.02248 0.02288 0.02367 Eigenvalues --- 0.02407 0.02444 0.02455 0.03321 0.04406 Eigenvalues --- 0.05469 0.05773 0.06223 0.06957 0.07472 Eigenvalues --- 0.07805 0.08256 0.09411 0.11902 0.12965 Eigenvalues --- 0.15581 0.15838 0.15997 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16007 0.16067 0.16084 Eigenvalues --- 0.16306 0.17755 0.19850 0.21792 0.22035 Eigenvalues --- 0.22458 0.22982 0.23154 0.23563 0.23685 Eigenvalues --- 0.23876 0.24038 0.24397 0.24739 0.24974 Eigenvalues --- 0.25004 0.25015 0.25089 0.25674 0.25771 Eigenvalues --- 0.26244 0.27110 0.31065 0.32715 0.34031 Eigenvalues --- 0.34360 0.34547 0.34969 0.35022 0.35203 Eigenvalues --- 0.35361 0.35391 0.35426 0.35539 0.35610 Eigenvalues --- 0.35865 0.35929 0.36124 0.36608 0.38417 Eigenvalues --- 0.38735 0.39977 0.40551 0.41186 0.41894 Eigenvalues --- 0.42268 0.43338 0.43974 0.44745 0.44841 Eigenvalues --- 0.45379 0.45870 0.46110 0.46145 0.47645 Eigenvalues --- 0.48185 0.49611 0.50467 0.50714 0.51769 Eigenvalues --- 0.52409 0.53159 0.53170 0.54528 0.55023 Eigenvalues --- 0.58897 0.64552 1.25667 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-5.89755539D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.63977 0.38239 -0.02061 -0.01879 0.02098 RFO-DIIS coefs: 0.00073 -0.00146 -0.00191 -0.00110 Iteration 1 RMS(Cart)= 0.00012850 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38093 -0.00001 0.00001 -0.00002 -0.00001 3.38092 R2 3.20032 0.00001 0.00003 0.00000 0.00003 3.20034 R3 2.56537 -0.00000 -0.00001 0.00001 -0.00000 2.56536 R4 2.61864 -0.00001 0.00000 -0.00002 -0.00002 2.61862 R5 1.83166 0.00001 0.00000 0.00001 0.00002 1.83167 R6 2.68145 -0.00000 -0.00000 -0.00001 -0.00002 2.68143 R7 2.57930 -0.00000 -0.00001 -0.00000 -0.00001 2.57929 R8 2.50308 -0.00002 -0.00001 -0.00001 -0.00002 2.50306 R9 2.57744 -0.00002 0.00000 -0.00002 -0.00002 2.57742 R10 2.50222 0.00000 0.00000 0.00000 0.00000 2.50223 R11 2.55466 0.00001 0.00001 0.00000 0.00001 2.55467 R12 2.73976 -0.00001 -0.00001 -0.00001 -0.00001 2.73975 R13 2.54519 0.00000 -0.00000 0.00000 -0.00000 2.54519 R14 2.53665 -0.00000 0.00000 -0.00001 -0.00001 2.53664 R15 2.19940 -0.00001 -0.00000 -0.00000 -0.00001 2.19940 R16 2.04374 -0.00000 -0.00000 -0.00000 -0.00000 2.04374 R17 2.04035 -0.00000 -0.00000 0.00000 0.00000 2.04035 R18 2.94790 0.00000 -0.00000 -0.00001 -0.00001 2.94790 R19 2.05422 0.00000 -0.00000 0.00001 0.00001 2.05423 R20 2.06377 0.00000 -0.00000 0.00000 0.00000 2.06377 R21 2.96820 0.00001 0.00002 0.00004 0.00006 2.96826 R22 2.80828 -0.00001 0.00000 -0.00002 -0.00002 2.80826 R23 2.64850 0.00001 -0.00000 0.00002 0.00002 2.64852 R24 2.64330 -0.00001 -0.00001 -0.00001 -0.00002 2.64328 R25 2.62672 0.00000 -0.00000 0.00000 -0.00000 2.62672 R26 2.04579 -0.00000 -0.00000 -0.00000 -0.00000 2.04579 R27 2.64252 -0.00000 0.00001 -0.00002 -0.00001 2.64252 R28 2.62395 -0.00001 -0.00002 0.00000 -0.00001 2.62394 R29 2.05900 0.00000 -0.00000 0.00001 0.00000 2.05900 R30 2.59115 0.00001 -0.00001 0.00003 0.00001 2.59117 R31 2.61192 -0.00001 -0.00000 0.00000 -0.00000 2.61192 R32 2.04862 0.00000 -0.00000 0.00000 0.00000 2.04862 R33 2.66232 0.00001 -0.00001 0.00002 0.00000 2.66232 R34 2.04246 0.00000 -0.00000 0.00000 0.00000 2.04246 R35 2.78838 0.00000 0.00001 -0.00001 -0.00000 2.78838 R36 2.65560 0.00000 0.00000 0.00000 0.00000 2.65560 R37 2.65707 0.00001 0.00000 0.00000 0.00001 2.65708 R38 2.62460 -0.00001 -0.00000 -0.00001 -0.00001 2.62459 R39 2.04821 0.00000 -0.00000 0.00001 0.00001 2.04822 R40 2.65508 0.00000 0.00000 -0.00000 0.00000 2.65509 R41 2.04835 0.00000 0.00000 0.00001 0.00001 2.04836 R42 2.65677 -0.00000 0.00000 -0.00000 -0.00000 2.65677 R43 2.70760 0.00000 -0.00000 0.00001 0.00001 2.70761 R44 2.62257 -0.00000 -0.00000 -0.00000 -0.00001 2.62256 R45 2.04870 0.00000 0.00000 0.00001 0.00001 2.04871 R46 2.04697 -0.00000 -0.00000 0.00000 -0.00000 2.04697 A1 1.55059 -0.00000 -0.00000 -0.00001 -0.00001 1.55058 A2 1.90955 0.00000 -0.00000 0.00002 0.00002 1.90957 A3 1.78928 -0.00002 0.00001 -0.00004 -0.00003 1.78925 A4 1.78553 -0.00002 0.00001 -0.00006 -0.00005 1.78548 A5 1.91150 0.00001 -0.00001 0.00004 0.00003 1.91153 A6 2.11331 -0.00001 -0.00001 -0.00002 -0.00002 2.11328 A7 2.25809 -0.00000 0.00002 -0.00002 -0.00000 2.25808 A8 1.96367 -0.00000 0.00000 -0.00002 -0.00001 1.96365 A9 2.01087 0.00003 -0.00001 0.00006 0.00005 2.01092 A10 2.15053 -0.00001 0.00001 -0.00003 -0.00002 2.15051 A11 2.12177 -0.00001 0.00000 -0.00003 -0.00003 2.12174 A12 1.92759 0.00000 0.00000 -0.00000 0.00000 1.92759 A13 2.21433 -0.00001 -0.00000 -0.00002 -0.00003 2.21430 A14 2.14126 0.00001 0.00000 0.00003 0.00003 2.14129 A15 1.96618 -0.00000 0.00001 -0.00002 -0.00001 1.96617 A16 1.87667 0.00000 -0.00000 0.00002 0.00002 1.87669 A17 1.90436 -0.00000 0.00001 -0.00003 -0.00002 1.90435 A18 1.91812 -0.00000 -0.00001 0.00001 -0.00001 1.91811 A19 1.88412 0.00000 -0.00001 0.00001 -0.00000 1.88412 A20 1.91419 0.00000 0.00001 0.00002 0.00002 1.91422 A21 1.83064 0.00000 0.00000 0.00003 0.00003 1.83068 A22 1.95389 0.00001 -0.00000 0.00007 0.00006 1.95395 A23 1.95489 -0.00001 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2.08366 A42 2.15486 -0.00000 -0.00002 0.00001 -0.00002 2.15484 A43 2.23723 -0.00002 -0.00003 -0.00001 -0.00003 2.23720 A44 2.03566 0.00001 0.00001 0.00002 0.00002 2.03568 A45 2.01029 0.00001 0.00002 -0.00001 0.00001 2.01030 A46 1.96162 0.00001 -0.00000 0.00002 0.00002 1.96164 A47 2.19345 -0.00001 -0.00001 -0.00000 -0.00002 2.19344 A48 2.12707 0.00000 0.00002 -0.00002 -0.00000 2.12707 A49 1.95356 -0.00000 -0.00001 -0.00000 -0.00001 1.95356 A50 2.09853 0.00000 0.00001 -0.00000 0.00001 2.09854 A51 2.23107 0.00000 -0.00001 0.00001 0.00000 2.23107 A52 1.99529 0.00000 0.00001 0.00000 0.00001 1.99530 A53 2.10054 -0.00000 -0.00000 -0.00001 -0.00001 2.10053 A54 2.18733 -0.00000 -0.00001 0.00000 -0.00000 2.18732 A55 2.12196 -0.00000 0.00001 -0.00001 -0.00001 2.12195 A56 2.08335 0.00000 -0.00000 0.00001 0.00001 2.08335 A57 2.07788 -0.00000 -0.00000 0.00000 -0.00000 2.07788 A58 2.10636 0.00000 0.00000 -0.00000 0.00000 2.10636 A59 2.10829 -0.00000 -0.00000 -0.00000 -0.00000 2.10829 A60 2.06853 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0.00005 3.13711 D5 -2.91197 -0.00000 -0.00015 -0.00010 -0.00025 -2.91222 D6 -0.81119 -0.00000 -0.00014 -0.00010 -0.00024 -0.81143 D7 1.28465 -0.00001 -0.00018 -0.00007 -0.00025 1.28440 D8 0.00220 -0.00001 -0.00014 0.00003 -0.00011 0.00209 D9 3.13620 0.00000 0.00002 -0.00002 0.00000 3.13620 D10 -0.00409 0.00001 0.00006 0.00001 0.00008 -0.00401 D11 3.13776 0.00000 0.00004 -0.00003 0.00001 3.13777 D12 -0.00310 -0.00000 -0.00010 0.00006 -0.00004 -0.00314 D13 -3.12097 -0.00000 -0.00010 0.00006 -0.00004 -3.12101 D14 0.00054 0.00001 0.00015 -0.00006 0.00009 0.00064 D15 -3.13359 -0.00000 -0.00000 -0.00001 -0.00001 -3.13361 D16 0.00477 -0.00000 0.00002 -0.00005 -0.00002 0.00475 D17 -3.13707 0.00000 0.00004 -0.00001 0.00003 -3.13703 D18 3.12008 -0.00000 0.00002 -0.00005 -0.00003 3.12005 D19 -0.02176 0.00000 0.00004 -0.00001 0.00003 -0.02173 D20 1.78906 -0.00000 0.00005 -0.00004 0.00000 1.78906 D21 -0.32694 -0.00000 0.00006 -0.00005 0.00001 -0.32693 D22 -2.40192 -0.00000 0.00004 -0.00006 -0.00002 -2.40194 D23 -1.32360 0.00000 0.00005 -0.00004 0.00000 -1.32360 D24 2.84358 0.00000 0.00006 -0.00005 0.00001 2.84359 D25 0.76860 -0.00000 0.00004 -0.00006 -0.00002 0.76858 D26 0.01037 0.00000 0.00004 0.00004 0.00008 0.01044 D27 -3.08468 0.00000 0.00003 0.00001 0.00004 -3.08464 D28 -0.00939 -0.00000 -0.00001 -0.00000 -0.00001 -0.00940 D29 3.14062 -0.00000 -0.00002 -0.00001 -0.00003 3.14059 D30 1.13021 0.00001 -0.00006 0.00003 -0.00003 1.13018 D31 -0.98243 -0.00001 -0.00006 -0.00005 -0.00010 -0.98253 D32 -3.04569 -0.00000 -0.00006 0.00004 -0.00002 -3.04570 D33 -3.06076 0.00001 -0.00006 0.00004 -0.00002 -3.06079 D34 1.10979 -0.00001 -0.00006 -0.00004 -0.00010 1.10969 D35 -0.95347 0.00000 -0.00006 0.00005 -0.00001 -0.95348 D36 -0.97365 0.00001 -0.00007 0.00007 0.00000 -0.97365 D37 -3.08629 -0.00001 -0.00007 -0.00001 -0.00007 -3.08636 D38 1.13364 0.00000 -0.00007 0.00008 0.00001 1.13366 D39 -0.03747 -0.00001 -0.00003 -0.00010 -0.00013 -0.03760 D40 -3.12850 -0.00001 -0.00004 -0.00001 -0.00005 -3.12855 D41 2.00080 0.00000 -0.00003 -0.00004 -0.00007 2.00073 D42 -1.09023 0.00000 -0.00004 0.00004 0.00001 -1.09022 D43 -2.18447 -0.00000 0.00000 -0.00014 -0.00014 -2.18461 D44 1.00770 -0.00000 -0.00001 -0.00006 -0.00006 1.00763 D45 0.12776 -0.00001 -0.00002 -0.00009 -0.00011 0.12765 D46 -3.01567 -0.00000 0.00001 -0.00006 -0.00005 -3.01572 D47 -1.90332 -0.00001 -0.00003 -0.00011 -0.00014 -1.90346 D48 1.23644 -0.00000 -0.00001 -0.00008 -0.00008 1.23635 D49 2.27413 0.00000 -0.00004 -0.00002 -0.00006 2.27407 D50 -0.86930 0.00000 -0.00002 0.00002 -0.00000 -0.86930 D51 -3.11218 0.00000 0.00002 0.00002 0.00005 -3.11214 D52 -0.02211 -0.00000 -0.00001 -0.00002 -0.00003 -0.02214 D53 -0.01907 -0.00000 0.00003 -0.00006 -0.00003 -0.01910 D54 3.07101 -0.00000 -0.00000 -0.00011 -0.00011 3.07090 D55 0.04810 -0.00000 -0.00007 0.00006 -0.00001 0.04810 D56 -3.13249 -0.00000 -0.00003 -0.00007 -0.00009 -3.13258 D57 -3.04408 -0.00000 -0.00008 0.00015 0.00007 -3.04401 D58 0.05852 -0.00000 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-0.00003 -0.00005 3.13672 D77 -3.13092 -0.00000 0.00000 -0.00003 -0.00002 -3.13094 D78 0.00178 -0.00000 0.00001 -0.00002 -0.00001 0.00177 D79 -3.08690 -0.00000 0.00010 -0.00016 -0.00006 -3.08696 D80 0.05466 -0.00000 0.00009 -0.00014 -0.00005 0.05461 D81 0.06409 -0.00000 0.00009 -0.00016 -0.00008 0.06401 D82 -3.07754 -0.00000 0.00008 -0.00014 -0.00006 -3.07760 D83 -3.13942 0.00000 -0.00000 0.00001 0.00001 -3.13941 D84 0.00678 -0.00000 0.00001 -0.00001 0.00000 0.00678 D85 0.00221 0.00000 0.00001 -0.00001 -0.00000 0.00221 D86 -3.13478 -0.00000 0.00002 -0.00003 -0.00001 -3.13478 D87 3.13957 -0.00000 0.00000 -0.00001 -0.00001 3.13956 D88 -0.00083 -0.00000 0.00000 -0.00001 -0.00001 -0.00084 D89 -0.00206 -0.00000 -0.00001 0.00001 0.00000 -0.00205 D90 3.14073 -0.00000 -0.00001 0.00001 0.00000 3.14073 D91 -0.00073 -0.00000 -0.00001 0.00000 -0.00001 -0.00074 D92 -3.14084 0.00000 0.00000 -0.00000 0.00000 -3.14083 D93 3.13636 -0.00000 -0.00002 0.00002 -0.00000 3.13636 D94 -0.00375 0.00000 -0.00001 0.00002 0.00001 -0.00374 D95 -0.00093 0.00000 0.00001 0.00001 0.00002 -0.00091 D96 3.14108 0.00000 0.00003 0.00000 0.00003 3.14111 D97 3.13918 0.00000 -0.00000 0.00001 0.00001 3.13919 D98 -0.00200 0.00000 0.00001 0.00001 0.00002 -0.00198 D99 0.00108 -0.00000 -0.00001 -0.00000 -0.00002 0.00106 D100 -3.14106 -0.00000 -0.00000 -0.00001 -0.00001 -3.14107 D101 -3.14093 -0.00000 -0.00003 -0.00000 -0.00003 -3.14096 D102 0.00012 -0.00000 -0.00002 -0.00000 -0.00002 0.00010 D103 0.00043 0.00000 0.00001 -0.00000 0.00001 0.00043 D104 3.14082 0.00000 0.00001 -0.00000 0.00001 3.14082 D105 -3.14062 -0.00000 -0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000043 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.001086 0.000006 NO RMS Displacement 0.000129 0.000004 NO Predicted change in Energy=-2.948548D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174054 5.334126 7.729140 2 9 0 -0.349112 7.451058 1.365800 3 9 0 2.903483 10.173581 4.808873 4 8 0 2.669171 5.922770 5.014009 5 1 0 1.720814 5.727565 4.969099 6 7 0 5.256079 6.048793 1.668077 7 7 0 4.961404 8.129221 2.529028 8 7 0 4.756601 7.179335 3.486122 9 7 0 1.852932 7.720961 8.754242 10 7 0 -0.049504 9.151225 16.000189 11 6 0 5.256813 7.398508 1.465031 12 6 0 4.934107 5.951414 2.949218 13 6 0 4.376628 7.546790 4.836142 14 6 0 2.857646 7.325588 5.114055 15 6 0 1.977528 8.111737 4.077440 16 6 0 1.169724 7.415631 3.167937 17 6 0 0.429629 8.138634 2.239697 18 6 0 0.423500 9.536824 2.218783 19 6 0 1.249520 10.224243 3.098076 20 6 0 2.011714 9.506953 3.983912 21 6 0 2.501765 7.840542 6.461855 22 6 0 2.168577 7.117963 7.592010 23 6 0 1.758150 5.492792 9.363140 24 6 0 1.629394 6.842874 9.744622 25 6 0 1.271318 7.317427 11.095114 26 6 0 1.095246 6.424830 12.166137 27 6 0 0.755671 6.891667 13.429356 28 6 0 0.586636 8.270194 13.641837 29 6 0 0.762335 9.172066 12.577736 30 6 0 1.101439 8.695056 11.319381 31 6 0 0.235744 8.756140 14.943242 32 1 0 5.487040 7.854036 0.511547 33 1 0 4.819572 5.042826 3.521160 34 1 0 1.137351 6.334134 3.131772 35 1 0 -0.265604 10.039493 1.540815 36 1 0 2.501712 8.917463 6.586259 37 1 0 1.618653 4.614261 9.977064 38 1 0 1.225347 5.357901 12.026449 39 1 0 0.622423 6.196426 14.250224 40 1 0 0.632241 10.235686 12.742448 41 1 0 1.237388 9.385206 10.495639 42 1 0 4.629056 8.595182 4.973390 43 1 0 4.940819 6.936877 5.544930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165184 0.000000 3 F 5.699153 5.463172 0.000000 4 O 2.821982 4.975452 4.262203 0.000000 5 H 2.824544 4.498754 4.603416 0.969280 0.000000 6 N 6.837113 5.785835 5.693257 4.231221 4.847477 7 N 6.528633 5.478557 3.689463 4.037065 4.714162 8 N 5.298825 5.535151 3.761545 2.875892 3.677344 9 N 2.617429 7.714331 4.762870 4.229549 4.279999 10 N 9.376818 14.735863 11.619419 11.769039 11.685051 11 C 7.280394 5.607050 4.941708 4.633459 5.251080 12 C 5.553971 5.715641 5.040679 3.064982 3.802010 13 C 4.256366 5.863878 3.011799 2.363152 3.221895 14 C 3.357363 4.934415 2.864664 1.418954 1.966489 15 C 4.592238 3.633558 2.375624 2.479336 2.558365 16 C 5.113307 2.357078 3.647585 2.808016 2.529319 17 C 6.406424 1.357532 4.106291 4.197905 3.863942 18 C 7.147807 2.382211 3.642024 5.090944 4.874188 19 C 6.798144 3.639637 2.380123 4.918219 4.893154 20 C 5.609418 4.081019 1.385714 3.786782 3.916503 21 C 2.827636 5.852262 2.887352 2.408762 2.702384 22 C 1.789108 6.724240 4.197945 2.885338 3.002226 23 C 1.693549 8.498988 6.630454 4.464279 4.400467 24 C 2.575877 8.630703 6.089214 4.930156 4.904885 25 C 4.009762 9.864238 7.094956 6.393661 6.344901 26 C 4.694721 10.944706 8.452940 7.340453 7.257745 27 C 6.077023 12.126947 9.470839 8.684372 8.594334 28 C 6.789725 12.338869 9.328018 9.180783 9.108661 29 C 6.342840 11.397574 8.120516 8.450084 8.406820 30 C 5.033506 10.135354 6.915209 7.064070 7.036740 31 C 8.216477 13.652554 10.575037 10.608451 10.529066 32 H 8.331835 5.912091 5.524678 5.651756 6.210967 33 H 4.979028 6.095938 5.626211 2.761725 3.488223 34 H 4.817734 2.564322 4.546784 2.461403 2.020922 35 H 8.147869 2.595688 4.554261 6.133790 5.855912 36 H 3.775426 6.126233 2.213222 3.386473 3.660664 37 H 2.424838 9.277574 7.698508 5.239056 5.131237 38 H 4.400850 10.977689 8.837438 7.181785 7.084372 39 H 6.758377 12.981771 10.495719 9.464235 9.357648 40 H 7.178838 11.753523 8.252515 9.081800 9.051690 41 H 4.994207 9.466354 5.978019 6.639784 6.644899 42 H 4.925005 6.253470 2.344357 3.314300 4.084253 43 H 3.872283 6.761130 3.894710 2.543752 3.487471 6 7 8 9 10 6 N 0.000000 7 N 2.270738 0.000000 8 N 2.198384 1.363913 0.000000 9 N 8.036870 6.970119 6.039680 0.000000 10 N 15.594349 14.409229 13.549497 7.626839 0.000000 11 C 1.364902 1.324122 2.093576 8.051272 15.572407 12 C 1.324565 2.218141 1.351874 6.806117 14.331888 13 C 3.613041 2.450299 1.449812 4.663784 12.116138 14 C 4.388331 3.428409 2.505510 3.796937 11.414570 15 C 4.561761 3.361756 2.990364 4.694752 12.138424 16 C 4.562469 3.910786 3.608706 5.636204 13.006364 17 C 5.290445 4.541011 4.603967 6.681282 13.806015 18 C 5.985269 4.761319 5.093099 6.932016 13.794911 19 C 5.960856 4.300118 4.660650 6.214719 13.011662 20 C 5.277108 3.565881 3.633181 5.096177 12.196970 21 C 5.811792 4.647612 3.791631 2.385439 9.960255 22 C 6.765263 5.869950 4.853859 1.346856 8.930370 23 C 8.471047 7.994791 6.809881 2.311813 7.791159 24 C 8.888982 8.051198 7.004388 1.342334 6.875994 25 C 10.312942 9.362349 8.370366 2.445567 5.400662 26 C 11.298814 10.522642 9.450791 3.727610 4.841863 27 C 12.621085 11.748910 10.721851 4.873234 3.516119 28 C 13.042593 11.943743 11.032548 5.078755 2.596674 29 C 12.205295 10.940578 10.128306 4.232519 3.517485 30 C 10.835655 9.617162 8.775965 2.844915 4.841768 31 C 14.448651 13.298031 12.417329 6.480017 1.163871 32 H 2.156341 2.102915 3.136377 9.009244 16.499517 33 H 2.153236 3.245040 2.137724 6.584718 14.011175 34 H 4.380382 4.267202 3.733483 5.835024 13.226518 35 H 6.814019 5.652195 6.098135 7.867484 14.488244 36 H 6.324896 4.809629 4.209092 2.559821 9.756302 37 H 9.183029 8.888317 7.652362 3.346904 7.723007 38 H 11.136427 10.575413 9.419372 4.084759 5.639606 39 H 13.409064 12.647091 11.572529 5.834740 3.499243 40 H 12.710296 11.291270 10.584478 4.870289 3.500530 41 H 10.257064 8.883281 8.147640 2.486175 5.657819 42 H 4.219283 2.510474 2.057391 4.771369 11.991180 43 H 3.989745 3.243112 2.081204 4.522114 11.794876 11 12 13 14 15 11 C 0.000000 12 C 2.097863 0.000000 13 C 3.487278 2.533079 0.000000 14 C 4.367688 3.299479 1.559959 0.000000 15 C 4.252893 3.831611 2.578852 1.570735 0.000000 16 C 4.427695 4.045040 3.617229 2.577705 1.401537 17 C 4.944654 5.057437 4.761367 3.849447 2.402918 18 C 5.338675 5.808121 5.141792 4.381464 2.810780 19 C 5.168174 5.644060 4.468606 3.879748 2.439638 20 C 4.617464 4.717291 3.187688 2.598303 1.398766 21 C 5.723106 4.671586 2.498869 1.486067 2.456381 22 C 6.867007 5.528518 3.557273 2.580347 3.657361 23 C 8.846046 7.171850 5.618634 4.756339 5.903018 24 C 9.056409 7.608768 5.668860 4.814953 5.817917 25 C 10.422536 9.035354 6.990729 6.187857 7.097704 26 C 11.523036 9.995627 8.108951 7.324567 8.309698 27 C 12.793055 11.321514 9.347932 8.587830 9.509986 28 C 13.070769 11.773246 9.613928 8.875406 9.666301 29 C 12.117676 10.976549 8.696949 7.969087 8.651937 30 C 10.772947 9.606068 7.353759 6.592859 7.318026 31 C 14.447024 13.183236 10.989219 10.272964 11.023372 32 H 1.081500 3.141329 4.475438 5.326918 5.009859 33 H 3.157228 1.079708 2.862728 3.405506 4.219583 34 H 4.569561 3.820361 3.855947 2.805680 2.181755 35 H 6.121898 6.762616 6.214746 5.466993 3.896453 36 H 6.010390 5.286024 2.908086 2.197303 2.686658 37 H 9.666590 7.884848 6.529566 5.703969 6.867801 38 H 11.487400 9.823609 8.149989 7.370033 8.446072 39 H 13.652244 12.098074 10.224602 9.473164 10.439840 40 H 12.514646 11.522516 9.152063 8.462474 9.022378 41 H 10.082392 9.077726 6.727890 5.985709 6.585044 42 H 3.759613 3.343626 1.087053 2.183930 2.840255 43 H 4.118074 2.776491 1.092101 2.162489 3.509261 16 17 18 19 20 16 C 0.000000 17 C 1.390001 0.000000 18 C 2.440738 1.398360 0.000000 19 C 2.810614 2.399751 1.388528 0.000000 20 C 2.397580 2.723523 2.374657 1.371186 0.000000 21 C 3.578377 4.712667 5.019982 4.308731 3.026100 22 C 4.545189 5.719525 6.145548 5.539773 4.330156 23 C 6.513378 7.714201 8.317291 7.867424 6.716686 24 C 6.617563 7.709886 8.083923 7.466896 6.358401 25 C 7.928436 8.933154 9.188785 8.508976 7.477393 26 C 9.052891 10.095265 10.444405 9.833060 8.791371 27 C 10.283127 11.263645 11.523200 10.866706 9.880981 28 C 10.524868 11.403980 11.494222 10.743771 9.840525 29 C 9.580989 10.394889 10.370910 9.550308 8.690622 30 C 8.251523 9.121491 9.164555 8.363624 7.436187 31 C 11.888108 12.720023 12.749768 11.978774 11.127655 32 H 5.088008 5.352094 5.602309 5.501327 5.183373 33 H 4.367650 5.522479 6.420097 6.306454 5.294020 34 H 1.082586 2.133750 3.405929 3.891872 3.399623 35 H 3.404753 2.141273 1.089578 2.180549 3.382085 36 H 3.964166 4.877776 4.876209 3.929768 2.712896 37 H 7.376546 8.584977 9.265578 8.884179 7.746664 38 H 9.094536 10.205203 10.690962 10.168467 9.083799 39 H 11.162576 12.168078 12.488131 11.873793 10.875977 40 H 9.995641 10.711977 10.548910 9.664112 8.896400 41 H 7.588084 8.388504 8.318158 7.445003 6.558733 42 H 4.076515 5.031571 5.114807 4.194271 2.942936 43 H 4.483353 5.720107 6.182972 5.515393 4.197824 21 22 23 24 25 21 C 0.000000 22 C 1.382167 0.000000 23 C 3.805568 2.438551 0.000000 24 C 3.540188 2.236097 1.408839 0.000000 25 C 4.822316 3.621684 2.562426 1.475549 0.000000 26 C 6.043291 4.749222 3.027363 2.514718 1.405283 27 C 7.245362 6.010168 4.415419 3.787220 2.428137 28 C 7.443417 6.358504 5.233894 4.279353 2.803989 29 C 6.496350 5.572640 4.986214 3.768747 2.428357 30 C 5.127052 4.185606 3.809546 2.487806 1.406065 31 C 8.826500 7.775608 6.641137 5.712136 4.236792 32 H 6.657194 7.854105 9.890946 10.057513 11.404918 33 H 4.674092 5.282593 6.610863 7.221419 8.667681 34 H 3.901326 4.644517 6.318481 6.650617 8.024938 35 H 6.058907 7.146855 9.271291 9.006211 10.052681 36 H 1.084083 2.088233 4.471278 3.878159 4.940016 37 H 4.852367 3.501346 1.080824 2.240728 2.945808 38 H 6.225548 4.863306 2.719428 2.752296 2.170078 39 H 8.178859 6.897220 5.066416 4.661795 3.410635 40 H 6.976938 6.213495 5.931478 4.635994 3.411504 41 H 4.500671 3.799811 4.087129 2.679765 2.153191 42 H 2.703771 3.885010 6.094000 5.901967 7.098068 43 H 2.757961 3.450892 5.176243 5.348999 6.664428 26 27 28 29 30 26 C 0.000000 27 C 1.388874 0.000000 28 C 2.416970 1.405012 0.000000 29 C 2.797776 2.434240 1.405900 0.000000 30 C 2.423006 2.797099 2.416470 1.387799 0.000000 31 C 3.726401 2.457323 1.432804 2.458844 3.726329 32 H 12.536346 13.790642 14.021115 13.025090 11.694020 33 H 9.513998 10.867652 11.435110 10.748645 9.379528 34 H 9.034918 10.319727 10.701078 9.870194 8.521279 35 H 11.305537 12.340552 12.259342 11.118575 9.964772 36 H 6.271077 7.347142 7.339459 6.244042 4.940919 37 H 2.888625 4.224883 5.278396 5.316988 4.326918 38 H 1.083871 2.131004 3.390999 3.881514 3.413488 39 H 2.149221 1.083946 2.161464 3.416317 3.881037 40 H 3.881897 3.416071 2.161976 1.084131 2.149140 41 H 3.402145 3.880269 3.400778 2.146214 1.083208 42 H 8.302641 9.455603 9.570201 8.550462 7.261244 43 H 7.674048 8.926460 9.289593 8.480340 7.153763 31 32 33 34 35 31 C 0.000000 32 H 15.383880 0.000000 33 H 12.855511 4.172073 0.000000 34 H 12.090899 5.300517 3.921460 0.000000 35 H 13.473062 6.239273 7.399153 4.269556 0.000000 36 H 8.660243 6.851656 5.457116 4.524218 5.862891 37 H 6.612906 10.726443 7.218604 7.074436 10.205580 38 H 4.586395 12.529394 9.238922 8.948523 11.579670 39 H 2.679912 14.668451 11.578414 11.131222 13.307398 40 H 2.681373 13.372968 11.381198 10.384716 11.239270 41 H 4.602194 10.958381 8.962793 7.971548 9.103623 42 H 10.896103 4.603638 3.842461 4.549274 6.150309 43 H 10.666571 5.145336 2.774486 4.544557 7.264020 36 37 38 39 40 36 H 0.000000 37 H 5.549316 0.000000 38 H 6.625350 2.215327 0.000000 39 H 8.346984 4.664292 2.451901 0.000000 40 H 6.567442 6.341985 4.965602 4.311508 0.000000 41 H 4.135281 4.814166 4.308446 4.964213 2.477432 42 H 2.689015 7.067320 8.474129 10.385894 8.889546 43 H 3.310035 6.006259 7.635967 9.745715 9.013891 41 42 43 41 H 0.000000 42 H 6.528612 0.000000 43 H 6.649754 1.781524 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): 0.3099988 0.0578068 0.0546153 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 2787.7054456835 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67606.chk" B after Tr= -0.000003 0.000026 -0.000039 Rot= 1.000000 -0.000001 0.000002 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= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1489. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2609 1224. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1489. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2501 1746. Error on total polarization charges = 0.01037 SCF Done: E(RB3LYP) = -1754.75193611 A.U. after 7 cycles NFock= 7 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 0.000003827 0.000004781 -0.000003357 2 9 -0.000002826 0.000002164 0.000001062 3 9 -0.000005277 -0.000002741 -0.000002951 4 8 0.000000062 0.000005951 0.000000435 5 1 -0.000004240 -0.000000408 -0.000001110 6 7 -0.000002491 -0.000000492 -0.000003737 7 7 -0.000006527 0.000000710 0.000001697 8 7 0.000004776 0.000002334 -0.000002390 9 7 -0.000001150 0.000000101 -0.000000281 10 7 0.000003246 -0.000001277 -0.000000948 11 6 0.000003423 -0.000006814 0.000003244 12 6 -0.000002985 0.000001390 0.000000107 13 6 0.000002740 0.000003170 -0.000001343 14 6 0.000001737 -0.000010761 0.000004744 15 6 -0.000005063 0.000011753 -0.000006135 16 6 -0.000003418 -0.000004617 0.000003368 17 6 0.000006209 0.000002736 0.000001854 18 6 -0.000000434 0.000002586 -0.000002077 19 6 -0.000003594 -0.000000036 -0.000001478 20 6 0.000011558 0.000000373 0.000008776 21 6 0.000001343 0.000002863 -0.000004898 22 6 -0.000003155 -0.000004757 -0.000003126 23 6 -0.000005222 -0.000002590 0.000005336 24 6 0.000001807 -0.000001458 0.000000030 25 6 0.000001125 -0.000000631 -0.000001270 26 6 -0.000002384 -0.000000136 0.000004522 27 6 0.000001486 -0.000002487 -0.000002796 28 6 0.000001764 0.000000199 -0.000000338 29 6 0.000001808 -0.000002352 -0.000000312 30 6 0.000001913 0.000002721 0.000002221 31 6 -0.000000643 0.000000032 0.000002115 32 1 -0.000000912 -0.000000616 0.000000052 33 1 -0.000000748 -0.000001241 -0.000002868 34 1 -0.000001059 0.000001580 -0.000002080 35 1 0.000001378 0.000003907 0.000002094 36 1 0.000001575 -0.000000298 0.000001056 37 1 -0.000000165 0.000000027 -0.000000730 38 1 -0.000001485 -0.000000014 -0.000000146 39 1 0.000000118 -0.000001093 0.000000396 40 1 0.000002151 0.000000179 0.000000731 41 1 0.000001278 -0.000000587 0.000001124 42 1 0.000000029 -0.000001734 0.000000150 43 1 -0.000001572 -0.000002417 -0.000000745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011753 RMS 0.000003224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007494 RMS 0.000001547 Search for a local minimum. Step number 13 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 DE= -3.00D-08 DEPred=-2.95D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 9.91D-04 DXMaxT set to 1.34D-01 ITU= 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00236 0.00584 0.00877 0.01054 0.01091 Eigenvalues --- 0.01190 0.01452 0.01501 0.01583 0.01689 Eigenvalues --- 0.01733 0.01759 0.01952 0.01995 0.02018 Eigenvalues --- 0.02019 0.02038 0.02084 0.02091 0.02127 Eigenvalues --- 0.02129 0.02135 0.02143 0.02161 0.02165 Eigenvalues --- 0.02209 0.02240 0.02277 0.02311 0.02367 Eigenvalues --- 0.02425 0.02451 0.02463 0.03522 0.04401 Eigenvalues --- 0.05473 0.05724 0.06485 0.06805 0.07649 Eigenvalues --- 0.07865 0.08261 0.09400 0.12195 0.12964 Eigenvalues --- 0.15627 0.15840 0.15858 0.15999 0.16000 Eigenvalues --- 0.16001 0.16005 0.16009 0.16015 0.16071 Eigenvalues --- 0.16242 0.17762 0.20255 0.21759 0.22030 Eigenvalues --- 0.22411 0.22951 0.23054 0.23571 0.23722 Eigenvalues --- 0.23877 0.24037 0.24320 0.24714 0.24976 Eigenvalues --- 0.25006 0.25048 0.25071 0.25632 0.25776 Eigenvalues --- 0.26410 0.27313 0.31272 0.32767 0.33559 Eigenvalues --- 0.34364 0.34636 0.34992 0.35083 0.35282 Eigenvalues --- 0.35374 0.35394 0.35428 0.35546 0.35615 Eigenvalues --- 0.35873 0.35926 0.36146 0.36968 0.38473 Eigenvalues --- 0.38835 0.39771 0.40546 0.41162 0.41900 Eigenvalues --- 0.42516 0.43149 0.44072 0.44750 0.44846 Eigenvalues --- 0.45375 0.45923 0.46137 0.46150 0.47580 Eigenvalues --- 0.48204 0.49614 0.50349 0.50580 0.51036 Eigenvalues --- 0.52456 0.53045 0.53260 0.54525 0.54953 Eigenvalues --- 0.58733 0.64379 1.25550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.74110097D-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: 1.08469 -0.08469 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00021854 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 3.38092 -0.00000 -0.00000 -0.00002 -0.00002 3.38091 R2 3.20034 0.00001 0.00000 0.00001 0.00002 3.20036 R3 2.56536 0.00000 -0.00000 0.00000 0.00000 2.56537 R4 2.61862 -0.00001 -0.00000 -0.00002 -0.00002 2.61860 R5 1.83167 0.00000 0.00000 0.00001 0.00001 1.83168 R6 2.68143 -0.00000 -0.00000 -0.00001 -0.00001 2.68142 R7 2.57929 -0.00000 -0.00000 -0.00001 -0.00001 2.57928 R8 2.50306 -0.00000 -0.00000 0.00000 0.00000 2.50307 R9 2.57742 -0.00000 -0.00000 -0.00001 -0.00001 2.57742 R10 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R11 2.55467 0.00000 0.00000 0.00000 0.00000 2.55467 R12 2.73975 0.00000 -0.00000 0.00000 0.00000 2.73975 R13 2.54519 0.00000 -0.00000 0.00000 0.00000 2.54519 R14 2.53664 0.00000 -0.00000 0.00000 0.00000 2.53665 R15 2.19940 -0.00000 -0.00000 -0.00000 -0.00000 2.19939 R16 2.04374 -0.00000 -0.00000 -0.00000 -0.00000 2.04374 R17 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R18 2.94790 0.00000 -0.00000 0.00001 0.00001 2.94790 R19 2.05423 -0.00000 0.00000 0.00000 0.00000 2.05423 R20 2.06377 -0.00000 0.00000 0.00000 0.00000 2.06377 R21 2.96826 0.00000 0.00000 0.00002 0.00002 2.96828 R22 2.80826 -0.00000 -0.00000 -0.00001 -0.00001 2.80825 R23 2.64852 0.00000 0.00000 0.00001 0.00001 2.64853 R24 2.64328 -0.00000 -0.00000 -0.00001 -0.00001 2.64328 R25 2.62672 -0.00000 -0.00000 -0.00000 -0.00000 2.62672 R26 2.04579 -0.00000 -0.00000 0.00000 0.00000 2.04579 R27 2.64252 0.00000 -0.00000 -0.00000 -0.00000 2.64251 R28 2.62394 -0.00000 -0.00000 -0.00000 -0.00000 2.62393 R29 2.05900 -0.00000 0.00000 0.00000 0.00000 2.05900 R30 2.59117 0.00000 0.00000 0.00001 0.00001 2.59118 R31 2.61192 0.00000 -0.00000 0.00001 0.00001 2.61192 R32 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 R33 2.66232 0.00000 0.00000 0.00000 0.00000 2.66232 R34 2.04246 -0.00000 0.00000 0.00000 0.00000 2.04246 R35 2.78838 0.00000 -0.00000 0.00000 0.00000 2.78839 R36 2.65560 0.00000 0.00000 0.00001 0.00001 2.65561 R37 2.65708 0.00000 0.00000 0.00000 0.00000 2.65708 R38 2.62459 -0.00000 -0.00000 -0.00001 -0.00001 2.62458 R39 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 R40 2.65509 0.00000 0.00000 -0.00000 0.00000 2.65509 R41 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 R42 2.65677 -0.00000 -0.00000 -0.00000 -0.00000 2.65676 R43 2.70761 0.00000 0.00000 0.00000 0.00000 2.70761 R44 2.62256 -0.00000 -0.00000 -0.00000 -0.00000 2.62256 R45 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R46 2.04697 -0.00000 -0.00000 -0.00000 -0.00000 2.04697 A1 1.55058 0.00000 -0.00000 0.00001 0.00001 1.55059 A2 1.90957 0.00000 0.00000 0.00000 0.00000 1.90957 A3 1.78925 -0.00000 -0.00000 -0.00001 -0.00001 1.78924 A4 1.78548 -0.00000 -0.00000 -0.00000 -0.00001 1.78548 A5 1.91153 0.00000 0.00000 -0.00000 0.00000 1.91153 A6 2.11328 0.00000 -0.00000 0.00001 0.00000 2.11329 A7 2.25808 -0.00000 -0.00000 -0.00001 -0.00001 2.25807 A8 1.96365 0.00000 -0.00000 0.00001 0.00000 1.96366 A9 2.01092 0.00000 0.00000 0.00001 0.00001 2.01093 A10 2.15051 -0.00000 -0.00000 -0.00001 -0.00001 2.15050 A11 2.12174 -0.00000 -0.00000 -0.00000 -0.00000 2.12173 A12 1.92759 0.00000 0.00000 0.00000 0.00000 1.92760 A13 2.21430 -0.00000 -0.00000 -0.00002 -0.00002 2.21428 A14 2.14129 0.00000 0.00000 0.00001 0.00002 2.14130 A15 1.96617 0.00000 -0.00000 0.00001 0.00000 1.96617 A16 1.87669 0.00000 0.00000 0.00001 0.00001 1.87670 A17 1.90435 -0.00000 -0.00000 -0.00001 -0.00001 1.90433 A18 1.91811 -0.00000 -0.00000 0.00000 -0.00000 1.91811 A19 1.88412 -0.00000 -0.00000 -0.00001 -0.00001 1.88411 A20 1.91422 0.00000 0.00000 0.00001 0.00001 1.91422 A21 1.83068 0.00000 0.00000 0.00002 0.00002 1.83070 A22 1.95395 -0.00000 0.00001 -0.00000 0.00000 1.95395 A23 1.95489 0.00000 0.00000 0.00001 0.00001 1.95490 A24 1.93592 0.00000 -0.00000 -0.00000 -0.00000 1.93591 A25 1.92371 0.00000 -0.00000 -0.00001 -0.00001 1.92370 A26 1.86600 -0.00000 -0.00000 -0.00002 -0.00003 1.86597 A27 2.09744 -0.00000 0.00000 -0.00001 -0.00001 2.09744 A28 2.12900 -0.00000 -0.00000 -0.00001 -0.00001 2.12899 A29 2.05568 0.00000 0.00000 0.00001 0.00002 2.05570 A30 2.07362 -0.00000 -0.00000 -0.00001 -0.00002 2.07360 A31 2.13541 0.00000 0.00000 0.00002 0.00003 2.13543 A32 2.07304 -0.00000 -0.00000 -0.00001 -0.00001 2.07303 A33 2.06221 -0.00000 0.00000 -0.00001 -0.00001 2.06220 A34 2.08781 -0.00000 -0.00000 -0.00001 -0.00001 2.08780 A35 2.13223 0.00000 0.00000 0.00001 0.00001 2.13225 A36 2.07480 -0.00000 -0.00000 -0.00001 -0.00001 2.07479 A37 2.06390 0.00000 0.00000 0.00002 0.00002 2.06392 A38 2.14346 -0.00000 -0.00000 -0.00001 -0.00001 2.14344 A39 2.07237 0.00000 0.00000 0.00001 0.00001 2.07238 A40 2.04404 0.00000 0.00000 0.00001 0.00001 2.04405 A41 2.08366 0.00000 0.00000 0.00001 0.00001 2.08367 A42 2.15484 -0.00000 -0.00000 -0.00001 -0.00002 2.15482 A43 2.23720 0.00000 -0.00000 0.00001 0.00000 2.23720 A44 2.03568 0.00000 0.00000 0.00001 0.00001 2.03569 A45 2.01030 -0.00000 0.00000 -0.00001 -0.00001 2.01029 A46 1.96164 -0.00000 0.00000 -0.00000 -0.00000 1.96164 A47 2.19344 0.00000 -0.00000 0.00001 0.00001 2.19344 A48 2.12707 0.00000 -0.00000 -0.00001 -0.00001 2.12706 A49 1.95356 -0.00000 -0.00000 -0.00001 -0.00001 1.95355 A50 2.09854 0.00000 0.00000 0.00000 0.00000 2.09854 A51 2.23107 0.00000 0.00000 0.00001 0.00001 2.23108 A52 1.99530 -0.00000 0.00000 -0.00000 -0.00000 1.99530 A53 2.10053 -0.00000 -0.00000 -0.00000 -0.00001 2.10053 A54 2.18732 0.00000 -0.00000 0.00001 0.00001 2.18733 A55 2.12195 0.00000 -0.00000 0.00000 0.00000 2.12195 A56 2.08335 0.00000 0.00000 0.00000 0.00000 2.08336 A57 2.07788 -0.00000 -0.00000 -0.00000 -0.00000 2.07787 A58 2.10636 0.00000 0.00000 0.00000 0.00000 2.10636 A59 2.10829 -0.00000 -0.00000 -0.00000 -0.00000 2.10828 A60 2.06853 -0.00000 0.00000 -0.00000 -0.00000 2.06853 A61 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A62 2.09815 0.00000 -0.00000 0.00000 -0.00000 2.09815 A63 2.09439 0.00000 -0.00000 0.00000 0.00000 2.09439 A64 2.09428 0.00000 -0.00000 -0.00000 -0.00000 2.09428 A65 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A66 2.09498 -0.00000 0.00000 -0.00000 -0.00000 2.09498 A67 2.09016 0.00000 0.00000 0.00000 0.00000 2.09017 A68 2.09366 -0.00000 -0.00000 -0.00000 -0.00000 2.09366 A69 2.09936 -0.00000 -0.00000 -0.00000 -0.00000 2.09936 A70 2.10704 -0.00000 -0.00000 -0.00000 -0.00000 2.10704 A71 2.08035 0.00000 0.00000 0.00000 0.00000 2.08036 A72 2.09579 -0.00000 0.00000 -0.00000 -0.00000 2.09579 A73 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 A74 3.14135 0.00000 -0.00006 0.00009 0.00003 3.14138 D1 -0.00686 0.00000 -0.00001 0.00010 0.00009 -0.00677 D2 3.08611 0.00000 -0.00000 0.00007 0.00006 3.08617 D3 0.00160 -0.00000 0.00001 -0.00009 -0.00008 0.00151 D4 3.13711 0.00000 0.00000 0.00001 0.00001 3.13712 D5 -2.91222 0.00000 -0.00002 0.00006 0.00004 -2.91218 D6 -0.81143 0.00000 -0.00002 0.00007 0.00005 -0.81138 D7 1.28440 -0.00000 -0.00002 0.00005 0.00003 1.28443 D8 0.00209 -0.00000 -0.00001 -0.00008 -0.00009 0.00200 D9 3.13620 0.00000 0.00000 0.00002 0.00002 3.13622 D10 -0.00401 0.00000 0.00001 0.00001 0.00002 -0.00400 D11 3.13777 0.00000 0.00000 0.00003 0.00003 3.13781 D12 -0.00314 -0.00000 -0.00000 -0.00009 -0.00010 -0.00324 D13 -3.12101 -0.00000 -0.00000 -0.00004 -0.00004 -3.12105 D14 0.00064 0.00000 0.00001 0.00011 0.00011 0.00075 D15 -3.13361 0.00000 -0.00000 0.00001 0.00001 -3.13360 D16 0.00475 0.00000 -0.00000 0.00005 0.00005 0.00480 D17 -3.13703 0.00000 0.00000 0.00003 0.00003 -3.13700 D18 3.12005 0.00000 -0.00000 -0.00001 -0.00001 3.12004 D19 -0.02173 -0.00000 0.00000 -0.00003 -0.00003 -0.02175 D20 1.78906 -0.00000 0.00000 -0.00010 -0.00010 1.78896 D21 -0.32693 -0.00000 0.00000 -0.00011 -0.00011 -0.32704 D22 -2.40194 -0.00000 -0.00000 -0.00012 -0.00012 -2.40206 D23 -1.32360 0.00000 0.00000 -0.00004 -0.00004 -1.32363 D24 2.84359 -0.00000 0.00000 -0.00005 -0.00005 2.84355 D25 0.76858 -0.00000 -0.00000 -0.00005 -0.00005 0.76853 D26 0.01044 -0.00000 0.00001 -0.00007 -0.00007 0.01038 D27 -3.08464 -0.00000 0.00000 -0.00004 -0.00004 -3.08468 D28 -0.00940 -0.00000 -0.00000 0.00000 0.00000 -0.00940 D29 3.14059 0.00000 -0.00000 0.00002 0.00002 3.14061 D30 1.13018 -0.00000 -0.00000 -0.00010 -0.00010 1.13008 D31 -0.98253 -0.00000 -0.00001 -0.00011 -0.00011 -0.98265 D32 -3.04570 0.00000 -0.00000 -0.00007 -0.00007 -3.04577 D33 -3.06079 -0.00000 -0.00000 -0.00008 -0.00008 -3.06087 D34 1.10969 -0.00000 -0.00001 -0.00009 -0.00010 1.10959 D35 -0.95348 0.00000 -0.00000 -0.00005 -0.00006 -0.95354 D36 -0.97365 -0.00000 0.00000 -0.00008 -0.00008 -0.97372 D37 -3.08636 -0.00000 -0.00001 -0.00009 -0.00009 -3.08645 D38 1.13366 0.00000 0.00000 -0.00005 -0.00005 1.13361 D39 -0.03760 -0.00000 -0.00001 0.00003 0.00002 -0.03758 D40 -3.12855 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D58 0.05850 -0.00000 -0.00000 0.00001 0.00001 0.05851 D59 -3.14066 0.00000 0.00000 0.00003 0.00003 -3.14063 D60 -0.04568 -0.00000 0.00000 -0.00002 -0.00002 -0.04570 D61 0.05066 0.00000 0.00001 0.00006 0.00007 0.05073 D62 -3.13754 -0.00000 0.00001 0.00001 0.00002 -3.13752 D63 -3.11540 -0.00000 -0.00000 -0.00005 -0.00005 -3.11545 D64 0.07353 -0.00000 -0.00000 -0.00001 -0.00001 0.07352 D65 0.07347 -0.00000 -0.00000 0.00000 -0.00000 0.07347 D66 -3.02079 0.00000 -0.00000 0.00004 0.00004 -3.02075 D67 -0.03438 0.00000 -0.00000 0.00003 0.00003 -0.03436 D68 3.05760 -0.00000 -0.00000 -0.00001 -0.00001 3.05758 D69 3.07037 0.00000 -0.00000 0.00003 0.00003 3.07040 D70 -0.03130 -0.00000 0.00000 -0.00003 -0.00003 -0.03133 D71 0.06436 0.00000 0.00000 0.00009 0.00009 0.06445 D72 -3.13018 0.00000 0.00001 0.00006 0.00006 -3.13011 D73 -3.07548 0.00000 -0.00000 0.00006 0.00006 -3.07542 D74 0.01317 0.00000 0.00000 0.00003 0.00003 0.01320 D75 0.00401 0.00000 -0.00001 0.00007 0.00007 0.00407 D76 3.13672 0.00000 -0.00000 0.00006 0.00005 3.13677 D77 -3.13094 -0.00000 -0.00000 -0.00003 -0.00003 -3.13097 D78 0.00177 -0.00000 -0.00000 -0.00005 -0.00005 0.00172 D79 -3.08696 -0.00000 -0.00000 -0.00027 -0.00028 -3.08724 D80 0.05461 -0.00000 -0.00000 -0.00026 -0.00027 0.05434 D81 0.06401 -0.00000 -0.00001 -0.00025 -0.00026 0.06375 D82 -3.07760 -0.00000 -0.00001 -0.00024 -0.00025 -3.07785 D83 -3.13941 -0.00000 0.00000 0.00000 0.00000 -3.13941 D84 0.00678 -0.00000 0.00000 -0.00002 -0.00002 0.00677 D85 0.00221 -0.00000 -0.00000 -0.00001 -0.00001 0.00220 D86 -3.13478 -0.00000 -0.00000 -0.00003 -0.00003 -3.13481 D87 3.13956 -0.00000 -0.00000 -0.00000 -0.00000 3.13956 D88 -0.00084 -0.00000 -0.00000 -0.00001 -0.00001 -0.00084 D89 -0.00205 0.00000 0.00000 0.00001 0.00001 -0.00205 D90 3.14073 0.00000 0.00000 0.00000 0.00000 3.14074 D91 -0.00074 0.00000 -0.00000 0.00001 0.00000 -0.00073 D92 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D93 3.13636 0.00000 -0.00000 0.00002 0.00002 3.13638 D94 -0.00374 0.00000 0.00000 0.00002 0.00002 -0.00372 D95 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D96 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D97 3.13919 0.00000 0.00000 0.00001 0.00001 3.13919 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00197 D99 0.00106 0.00000 -0.00000 0.00000 -0.00000 0.00106 D100 -3.14107 0.00000 -0.00000 0.00000 0.00000 -3.14106 D101 -3.14096 0.00000 -0.00000 0.00000 0.00000 -3.14096 D102 0.00010 0.00000 -0.00000 0.00000 0.00000 0.00010 D103 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D104 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.14062 -0.00000 -0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001223 0.000006 NO RMS Displacement 0.000219 0.000004 NO Predicted change in Energy=-3.650554D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174323 5.334116 7.729168 2 9 0 -0.349325 7.451044 1.366030 3 9 0 2.903408 10.173597 4.808939 4 8 0 2.669307 5.922776 5.013976 5 1 0 1.720951 5.727535 4.969067 6 7 0 5.256193 6.048711 1.668095 7 7 0 4.961253 8.129188 2.528856 8 7 0 4.756664 7.179370 3.486059 9 7 0 1.853035 7.720939 8.754226 10 7 0 -0.049681 9.151270 16.000086 11 6 0 5.256785 7.398405 1.464939 12 6 0 4.934287 5.951419 2.949260 13 6 0 4.376696 7.546894 4.836062 14 6 0 2.857735 7.325594 5.114036 15 6 0 1.977524 8.111738 4.077480 16 6 0 1.169675 7.415615 3.168024 17 6 0 0.429489 8.138623 2.239861 18 6 0 0.423291 9.536812 2.218988 19 6 0 1.249335 10.224236 3.098250 20 6 0 2.011649 9.506956 3.984001 21 6 0 2.501886 7.840531 6.461846 22 6 0 2.168722 7.117940 7.592005 23 6 0 1.758264 5.492771 9.363139 24 6 0 1.629480 6.842856 9.744609 25 6 0 1.271340 7.317422 11.095080 26 6 0 1.094922 6.424810 12.166037 27 6 0 0.755292 6.891654 13.429234 28 6 0 0.586540 8.270208 13.641766 29 6 0 0.762579 9.172095 12.577736 30 6 0 1.101738 8.695079 11.319401 31 6 0 0.235588 8.756168 14.943153 32 1 0 5.486907 7.853869 0.511399 33 1 0 4.819898 5.042862 3.521281 34 1 0 1.137350 6.334118 3.131798 35 1 0 -0.265901 10.039486 1.541113 36 1 0 2.501806 8.917451 6.586263 37 1 0 1.618792 4.614237 9.977065 38 1 0 1.224777 5.357856 12.026307 39 1 0 0.621775 6.196398 14.250048 40 1 0 0.632704 10.235737 12.742489 41 1 0 1.237948 9.385244 10.495715 42 1 0 4.629050 8.595314 4.973242 43 1 0 4.940947 6.937057 5.544868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165173 0.000000 3 F 5.699112 5.463166 0.000000 4 O 2.822020 4.975464 4.262197 0.000000 5 H 2.824620 4.498712 4.603403 0.969286 0.000000 6 N 6.837044 5.786157 5.693433 4.231165 4.847423 7 N 6.528602 5.478529 3.689595 4.036966 4.714035 8 N 5.298813 5.535291 3.761644 2.875868 3.677321 9 N 2.617421 7.714187 4.762784 4.229558 4.280016 10 N 9.376830 14.735541 11.619280 11.769056 11.685054 11 C 7.280345 5.607229 4.941904 4.633377 5.250985 12 C 5.553916 5.715946 5.040800 3.064964 3.802009 13 C 4.256394 5.863922 3.011791 2.363174 3.221916 14 C 3.357372 4.934422 2.864663 1.418949 1.966491 15 C 4.592248 3.633552 2.375617 2.479343 2.558356 16 C 5.113314 2.357074 3.647588 2.808024 2.529284 17 C 6.406418 1.357533 4.106283 4.197913 3.863908 18 C 7.147786 2.382204 3.642022 5.090952 4.874161 19 C 6.798108 3.639628 2.380121 4.918219 4.893128 20 C 5.609396 4.081022 1.385701 3.786780 3.916489 21 C 2.827634 5.852217 2.887304 2.408763 2.702406 22 C 1.789098 6.724156 4.197887 2.885348 3.002254 23 C 1.693558 8.498854 6.630402 4.464317 4.400497 24 C 2.575879 8.630536 6.089136 4.930180 4.904906 25 C 4.009769 9.864017 7.094855 6.393683 6.344913 26 C 4.694734 10.944367 8.452865 7.340484 7.257719 27 C 6.077033 12.126582 9.470747 8.684397 8.594306 28 C 6.789736 12.338581 9.327894 9.180802 9.108665 29 C 6.342848 11.397399 8.120368 8.450098 8.406862 30 C 5.033516 10.135225 6.915067 7.064087 7.036795 31 C 8.216491 13.652243 10.574908 10.608471 10.529070 32 H 8.331780 5.912213 5.524894 5.651654 6.210840 33 H 4.978976 6.096336 5.626317 2.761781 3.488314 34 H 4.817792 2.564306 4.546797 2.461440 2.020914 35 H 8.147835 2.595697 4.554250 6.133801 5.855884 36 H 3.775415 6.126183 2.213158 3.386476 3.660686 37 H 2.424848 9.277440 7.698458 5.239095 5.131268 38 H 4.400865 10.977283 8.837396 7.181824 7.084313 39 H 6.758389 12.981337 10.495642 9.464264 9.357597 40 H 7.178848 11.753413 8.252344 9.081811 9.051754 41 H 4.994219 9.466347 5.977850 6.639800 6.644996 42 H 4.925060 6.253443 2.344315 3.314319 4.084264 43 H 3.872310 6.761201 3.894657 2.543808 3.487530 6 7 8 9 10 6 N 0.000000 7 N 2.270746 0.000000 8 N 2.198388 1.363909 0.000000 9 N 8.036858 6.970145 6.039697 0.000000 10 N 15.594362 14.409308 13.549547 7.626838 0.000000 11 C 1.364898 1.324124 2.093567 8.051289 15.572464 12 C 1.324565 2.218140 1.351875 6.806096 14.331889 13 C 3.613043 2.450300 1.449813 4.663815 12.116199 14 C 4.388341 3.428368 2.505518 3.796934 11.414563 15 C 4.561895 3.361723 2.990436 4.694697 12.138317 16 C 4.562658 3.910727 3.608801 5.636121 13.006196 17 C 5.290720 4.540979 4.604087 6.681160 13.805755 18 C 5.985589 4.761357 5.093243 6.931876 13.794601 19 C 5.961146 4.300205 4.660790 6.214581 13.011382 20 C 5.277304 3.565929 3.633278 5.096083 12.196799 21 C 5.811787 4.647603 3.791631 2.385439 9.960249 22 C 6.765237 5.869951 4.853865 1.346857 8.930374 23 C 8.471026 7.994827 6.809926 2.311816 7.791171 24 C 8.888970 8.051239 7.004425 1.342336 6.875998 25 C 10.312940 9.362405 8.370409 2.445566 5.400665 26 C 11.298868 10.522770 9.450912 3.727619 4.841863 27 C 12.621135 11.749036 10.721963 4.873238 3.516124 28 C 13.042604 11.943817 11.032600 5.078755 2.596675 29 C 12.205260 10.940590 10.128291 4.232515 3.517482 30 C 10.835611 9.617160 8.775939 2.844911 4.841766 31 C 14.448667 13.298112 12.417384 6.480020 1.163869 32 H 2.156333 2.102914 3.136368 9.009267 16.499591 33 H 2.153226 3.245042 2.137734 6.584686 14.011153 34 H 4.380497 4.267089 3.733548 5.834996 13.226422 35 H 6.814391 5.652257 6.098297 7.867309 14.487843 36 H 6.324926 4.809656 4.209106 2.559806 9.756271 37 H 9.182995 8.888349 7.652406 3.346910 7.723034 38 H 11.136523 10.575590 9.419553 4.084775 5.639605 39 H 13.409145 12.647256 11.572684 5.834748 3.499250 40 H 12.710233 11.291243 10.584419 4.870283 3.500523 41 H 10.256979 8.883216 8.147547 2.486167 5.657812 42 H 4.219300 2.510509 2.057401 4.771438 11.991284 43 H 3.989725 3.243134 2.081195 4.522129 11.794943 11 12 13 14 15 11 C 0.000000 12 C 2.097852 0.000000 13 C 3.487274 2.533075 0.000000 14 C 4.367683 3.299497 1.559964 0.000000 15 C 4.252972 3.831750 2.578861 1.570746 0.000000 16 C 4.427783 4.045248 3.617260 2.577714 1.401541 17 C 4.944817 5.057698 4.761391 3.849451 2.402910 18 C 5.338918 5.808393 5.141815 4.381473 2.810777 19 C 5.168431 5.644292 4.468617 3.879751 2.439630 20 C 4.617636 4.717451 3.187679 2.598303 1.398762 21 C 5.723113 4.671571 2.498861 1.486062 2.456361 22 C 6.867003 5.528489 3.557298 2.580346 3.657332 23 C 8.846053 7.171842 5.618722 4.756359 5.902987 24 C 9.056429 7.608756 5.668924 4.814961 5.817865 25 C 10.422570 9.035349 6.990794 6.187860 7.097630 26 C 11.523129 9.995689 8.109109 7.324592 8.309601 27 C 12.793146 11.321567 9.348075 8.587845 9.509877 28 C 13.070821 11.773248 9.613995 8.875405 9.666205 29 C 12.117679 10.976496 8.696933 7.969070 8.651868 30 C 10.772938 9.606006 7.353731 6.592842 7.317971 31 C 14.447083 13.183242 10.989286 10.272962 11.023270 32 H 1.081500 3.141317 4.475434 5.326902 5.009910 33 H 3.157214 1.079708 2.862736 3.405557 4.219770 34 H 4.569559 3.820538 3.855996 2.805711 2.181775 35 H 6.122186 6.762922 6.214773 5.467000 3.896450 36 H 6.010439 5.286029 2.908065 2.197304 2.686640 37 H 9.666586 7.884834 6.529658 5.703989 6.867774 38 H 11.487533 9.823724 8.150221 7.370077 8.445967 39 H 13.652368 12.098164 10.224794 9.473189 10.439719 40 H 12.514620 11.522427 9.151991 8.462446 9.022322 41 H 10.082336 9.077613 6.727774 5.985678 6.585024 42 H 3.759633 3.343629 1.087053 2.183934 2.840216 43 H 4.118060 2.776456 1.092102 2.162487 3.509271 16 17 18 19 20 16 C 0.000000 17 C 1.390001 0.000000 18 C 2.440745 1.398358 0.000000 19 C 2.810616 2.399742 1.388526 0.000000 20 C 2.397591 2.723525 2.374667 1.371192 0.000000 21 C 3.578351 4.712626 5.019937 4.308678 3.026057 22 C 4.545141 5.719455 6.145468 5.539691 4.330099 23 C 6.513311 7.714096 8.317170 7.867312 6.716623 24 C 6.617472 7.709749 8.083765 7.466748 6.358309 25 C 7.928316 8.932972 9.188574 8.508780 7.477270 26 C 9.052708 10.094996 10.444110 9.832815 8.791231 27 C 10.282931 11.263354 11.522877 10.866435 9.880823 28 C 10.524716 11.403746 11.493946 10.743521 9.840372 29 C 9.580899 10.394743 10.370719 9.550110 8.690489 30 C 8.251459 9.121382 9.164405 8.363457 7.436073 31 C 11.887946 12.719772 12.749471 11.978507 11.127493 32 H 5.088047 5.352209 5.602532 5.501587 5.183539 33 H 4.367938 5.522813 6.420414 6.306704 5.294196 34 H 1.082586 2.133742 3.405929 3.891874 3.399639 35 H 3.404764 2.141284 1.089578 2.180539 3.382088 36 H 3.964144 4.877733 4.876158 3.929707 2.712847 37 H 7.376480 8.584875 9.265459 8.884069 7.746603 38 H 9.094316 10.204885 10.690629 10.168208 9.083661 39 H 11.162344 12.167737 12.487761 11.873496 10.875811 40 H 9.995589 10.711881 10.548764 9.663938 8.896276 41 H 7.588093 8.388492 8.318104 7.444899 6.558647 42 H 4.076491 5.031526 5.114758 4.194217 2.942869 43 H 4.483402 5.720147 6.182995 5.515386 4.197794 21 22 23 24 25 21 C 0.000000 22 C 1.382170 0.000000 23 C 3.805582 2.438559 0.000000 24 C 3.540195 2.236104 1.408842 0.000000 25 C 4.822318 3.621689 2.562434 1.475551 0.000000 26 C 6.043311 4.749237 3.027368 2.514722 1.405286 27 C 7.245375 6.010178 4.415422 3.787221 2.428139 28 C 7.443415 6.358509 5.233903 4.279356 2.803990 29 C 6.496335 5.572640 4.986227 3.768751 2.428358 30 C 5.127037 4.185607 3.809562 2.487813 1.406067 31 C 8.826499 7.775615 6.641149 5.712141 4.236796 32 H 6.657203 7.854102 9.890949 10.057537 11.404959 33 H 4.674083 5.282563 6.610849 7.221396 8.667660 34 H 3.901340 4.644518 6.318466 6.650585 8.024880 35 H 6.058850 7.146755 9.271136 9.006012 10.052414 36 H 1.084083 2.088229 4.471278 3.878150 4.939997 37 H 4.852381 3.501353 1.080824 2.240735 2.945826 38 H 6.225585 4.863329 2.719425 2.752300 2.170080 39 H 8.178880 6.897233 5.066417 4.661798 3.410638 40 H 6.976914 6.213493 5.931494 4.635999 3.411506 41 H 4.500642 3.799808 4.087152 2.679776 2.153194 42 H 2.703787 3.885069 6.094126 5.902073 7.098178 43 H 2.757921 3.450900 5.176352 5.349066 6.664499 26 27 28 29 30 26 C 0.000000 27 C 1.388869 0.000000 28 C 2.416966 1.405012 0.000000 29 C 2.797772 2.434238 1.405898 0.000000 30 C 2.423007 2.797099 2.416470 1.387798 0.000000 31 C 3.726400 2.457327 1.432806 2.458844 3.726330 32 H 12.536440 13.790740 14.021180 13.025110 11.694026 33 H 9.514044 10.867685 11.435091 10.748572 9.379450 34 H 9.034794 10.319593 10.700994 9.870173 8.521282 35 H 11.305164 12.340142 12.258989 11.118327 9.964576 36 H 6.271082 7.347137 7.339434 6.243998 4.940874 37 H 2.888635 4.224894 5.278418 5.317016 4.326948 38 H 1.083871 2.130999 3.390995 3.881510 3.413490 39 H 2.149219 1.083948 2.161466 3.416317 3.881039 40 H 3.881895 3.416071 2.161975 1.084133 2.149139 41 H 3.402147 3.880268 3.400776 2.146211 1.083208 42 H 8.302858 9.455805 9.570313 8.550474 7.261240 43 H 7.674254 8.926645 9.289667 8.480294 7.153698 31 32 33 34 35 31 C 0.000000 32 H 15.383954 0.000000 33 H 12.855493 4.172056 0.000000 34 H 12.090807 5.300451 3.921760 0.000000 35 H 13.472679 6.239554 7.399505 4.269560 0.000000 36 H 8.660218 6.851716 5.457115 4.524232 5.862823 37 H 6.612932 10.726433 7.218584 7.074423 10.205424 38 H 4.586394 12.529523 9.239025 8.948353 11.579252 39 H 2.679917 14.668579 11.578485 11.131050 13.306928 40 H 2.681371 13.372963 11.381091 10.384733 11.239076 41 H 4.602192 10.958345 8.962666 7.971623 9.103543 42 H 10.896215 4.603662 3.842464 4.549274 6.150259 43 H 10.666646 5.145331 2.774443 4.544644 7.264047 36 37 38 39 40 36 H 0.000000 37 H 5.549316 0.000000 38 H 6.625375 2.215312 0.000000 39 H 8.346990 4.664296 2.451895 0.000000 40 H 6.567384 6.342019 4.965600 4.311509 0.000000 41 H 4.135213 4.814203 4.308450 4.964214 2.477428 42 H 2.689010 7.067452 8.474428 10.386153 8.889486 43 H 3.309966 6.006378 7.636284 9.745972 9.013767 41 42 43 41 H 0.000000 42 H 6.528496 0.000000 43 H 6.649564 1.781531 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): 0.3099847 0.0578078 0.0546158 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7032217008 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67606.chk" B after Tr= 0.000261 -0.000139 0.000083 Rot= 1.000000 0.000002 -0.000001 -0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 583. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 2323 2144. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 583. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2851 1270. Error on total polarization charges = 0.01037 SCF Done: E(RB3LYP) = -1754.75193612 A.U. after 6 cycles NFock= 6 Conv=0.89D-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 -0.000005290 0.000001605 -0.000003010 2 9 -0.000001553 0.000001564 -0.000000561 3 9 -0.000000013 0.000001107 -0.000001411 4 8 -0.000002630 0.000004279 0.000000357 5 1 0.000001608 0.000001356 0.000000542 6 7 0.000004001 0.000001423 0.000001855 7 7 0.000009623 -0.000001378 0.000002204 8 7 -0.000005297 -0.000000371 -0.000001086 9 7 -0.000002085 -0.000000352 -0.000001253 10 7 0.000001293 -0.000000258 0.000002247 11 6 -0.000010810 -0.000001124 -0.000006309 12 6 -0.000000816 -0.000001436 0.000000950 13 6 0.000000401 -0.000002486 -0.000001296 14 6 0.000001481 -0.000004508 0.000001096 15 6 -0.000003464 0.000004027 -0.000003509 16 6 -0.000000127 0.000001083 0.000000865 17 6 0.000000694 0.000000394 0.000001410 18 6 0.000000448 0.000004548 0.000000672 19 6 0.000001263 0.000000662 0.000000332 20 6 0.000000714 -0.000000130 0.000002716 21 6 -0.000000545 0.000001439 0.000000269 22 6 0.000001738 -0.000002178 0.000000430 23 6 0.000003741 0.000000989 0.000003655 24 6 -0.000002416 -0.000002443 -0.000002247 25 6 0.000000231 -0.000000615 0.000000312 26 6 -0.000000998 -0.000001041 0.000000061 27 6 0.000000377 -0.000001856 0.000001037 28 6 0.000000565 0.000000194 0.000001746 29 6 0.000001271 0.000000087 0.000000584 30 6 0.000002646 -0.000000029 0.000000858 31 6 0.000002651 -0.000001580 -0.000002556 32 1 -0.000000552 -0.000000073 -0.000000063 33 1 -0.000001403 -0.000000198 -0.000001288 34 1 -0.000000676 0.000001823 0.000000451 35 1 0.000001419 0.000001987 0.000001327 36 1 0.000001216 -0.000001193 0.000000239 37 1 -0.000000087 -0.000000262 -0.000001223 38 1 -0.000001484 0.000000634 0.000000001 39 1 0.000000169 -0.000000211 -0.000000604 40 1 0.000002257 -0.000000988 0.000000521 41 1 0.000001281 -0.000000557 0.000000610 42 1 0.000000075 -0.000002742 0.000000251 43 1 -0.000000917 -0.000001190 -0.000001182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010810 RMS 0.000002238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005279 RMS 0.000001261 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= -3.74D-09 DEPred=-3.65D-09 R= 1.03D+00 Trust test= 1.03D+00 RLast= 7.31D-04 DXMaxT set to 1.34D-01 ITU= 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00243 0.00290 0.00796 0.00968 0.01089 Eigenvalues --- 0.01164 0.01459 0.01492 0.01606 0.01731 Eigenvalues --- 0.01739 0.01761 0.01936 0.02011 0.02017 Eigenvalues --- 0.02019 0.02076 0.02084 0.02098 0.02127 Eigenvalues --- 0.02129 0.02143 0.02160 0.02165 0.02198 Eigenvalues --- 0.02231 0.02245 0.02301 0.02349 0.02408 Eigenvalues --- 0.02444 0.02454 0.03371 0.03832 0.04625 Eigenvalues --- 0.05484 0.06095 0.06643 0.06915 0.07675 Eigenvalues --- 0.07944 0.08262 0.09407 0.12052 0.12895 Eigenvalues --- 0.15685 0.15715 0.15916 0.16000 0.16000 Eigenvalues --- 0.16004 0.16006 0.16010 0.16076 0.16125 Eigenvalues --- 0.16224 0.17879 0.20095 0.21212 0.22032 Eigenvalues --- 0.22420 0.23003 0.23094 0.23643 0.23746 Eigenvalues --- 0.23898 0.24047 0.24278 0.24759 0.24966 Eigenvalues --- 0.25014 0.25086 0.25128 0.25737 0.25782 Eigenvalues --- 0.26516 0.27358 0.31205 0.32809 0.33558 Eigenvalues --- 0.34364 0.34746 0.35001 0.35081 0.35307 Eigenvalues --- 0.35366 0.35394 0.35522 0.35557 0.35665 Eigenvalues --- 0.35878 0.35945 0.36099 0.37943 0.38578 Eigenvalues --- 0.38913 0.39548 0.40793 0.41178 0.41913 Eigenvalues --- 0.42493 0.43334 0.44347 0.44772 0.44906 Eigenvalues --- 0.45327 0.45853 0.46137 0.46172 0.47699 Eigenvalues --- 0.48189 0.49628 0.50511 0.50718 0.52178 Eigenvalues --- 0.52509 0.53297 0.54236 0.54532 0.55550 Eigenvalues --- 0.58753 0.64713 1.25861 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.00993143D-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: 2.44422 -1.44422 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00045897 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38091 -0.00000 -0.00003 -0.00001 -0.00004 3.38087 R2 3.20036 0.00000 0.00002 -0.00000 0.00002 3.20038 R3 2.56537 0.00000 0.00000 0.00000 0.00001 2.56537 R4 2.61860 -0.00000 -0.00004 -0.00001 -0.00004 2.61855 R5 1.83168 -0.00000 0.00002 -0.00000 0.00001 1.83170 R6 2.68142 -0.00001 -0.00002 -0.00000 -0.00002 2.68140 R7 2.57928 -0.00000 -0.00001 0.00000 -0.00001 2.57927 R8 2.50307 0.00000 0.00000 0.00000 0.00001 2.50307 R9 2.57742 0.00000 -0.00001 0.00000 -0.00001 2.57741 R10 2.50223 0.00000 0.00001 -0.00000 0.00000 2.50224 R11 2.55467 -0.00000 0.00000 -0.00000 -0.00000 2.55467 R12 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R13 2.54519 -0.00000 0.00000 0.00000 0.00001 2.54520 R14 2.53665 0.00000 0.00001 -0.00000 0.00001 2.53665 R15 2.19939 0.00000 -0.00000 0.00000 -0.00000 2.19939 R16 2.04374 -0.00000 -0.00000 0.00000 0.00000 2.04374 R17 2.04035 -0.00000 -0.00000 0.00000 -0.00000 2.04035 R18 2.94790 0.00000 0.00001 0.00000 0.00002 2.94792 R19 2.05423 -0.00000 0.00000 -0.00000 0.00000 2.05423 R20 2.06377 -0.00000 0.00000 0.00000 0.00000 2.06378 R21 2.96828 0.00000 0.00003 -0.00000 0.00003 2.96831 R22 2.80825 0.00000 -0.00002 -0.00000 -0.00002 2.80823 R23 2.64853 -0.00000 0.00001 -0.00000 0.00001 2.64854 R24 2.64328 0.00000 -0.00001 0.00000 -0.00001 2.64327 R25 2.62672 -0.00000 -0.00000 0.00000 -0.00000 2.62672 R26 2.04579 -0.00000 0.00000 0.00000 0.00000 2.04579 R27 2.64251 0.00000 -0.00000 -0.00000 -0.00001 2.64251 R28 2.62393 -0.00000 -0.00001 0.00000 -0.00000 2.62393 R29 2.05900 -0.00000 0.00000 -0.00000 0.00000 2.05900 R30 2.59118 -0.00000 0.00002 0.00000 0.00002 2.59120 R31 2.61192 0.00000 0.00001 0.00000 0.00001 2.61193 R32 2.04862 -0.00000 0.00000 -0.00000 0.00000 2.04862 R33 2.66232 -0.00000 0.00001 0.00000 0.00001 2.66233 R34 2.04246 -0.00000 0.00000 0.00000 0.00000 2.04246 R35 2.78839 0.00000 0.00000 -0.00000 0.00000 2.78839 R36 2.65561 0.00000 0.00001 -0.00000 0.00001 2.65561 R37 2.65708 0.00000 0.00001 -0.00000 0.00000 2.65709 R38 2.62458 0.00000 -0.00001 0.00000 -0.00001 2.62457 R39 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R40 2.65509 0.00000 0.00000 -0.00000 -0.00000 2.65509 R41 2.04836 -0.00000 0.00001 -0.00000 0.00000 2.04837 R42 2.65676 0.00000 -0.00000 -0.00000 -0.00001 2.65676 R43 2.70761 -0.00000 0.00001 -0.00000 0.00001 2.70762 R44 2.62256 0.00000 -0.00000 0.00000 -0.00000 2.62256 R45 2.04871 -0.00000 0.00000 -0.00000 0.00000 2.04872 R46 2.04697 -0.00000 -0.00000 0.00000 -0.00000 2.04696 A1 1.55059 0.00000 0.00001 -0.00000 0.00001 1.55060 A2 1.90957 -0.00000 0.00001 -0.00001 -0.00000 1.90957 A3 1.78924 0.00000 -0.00002 0.00001 -0.00001 1.78923 A4 1.78548 0.00000 -0.00001 0.00001 -0.00001 1.78547 A5 1.91153 -0.00000 0.00000 0.00000 0.00000 1.91153 A6 2.11329 0.00000 0.00001 0.00001 0.00001 2.11330 A7 2.25807 0.00000 -0.00001 -0.00001 -0.00002 2.25806 A8 1.96366 0.00000 0.00001 -0.00000 0.00000 1.96366 A9 2.01093 -0.00000 0.00002 -0.00001 0.00001 2.01094 A10 2.15050 0.00000 -0.00001 0.00000 -0.00001 2.15049 A11 2.12173 0.00000 -0.00001 0.00000 -0.00000 2.12173 A12 1.92760 -0.00000 0.00001 -0.00000 0.00000 1.92760 A13 2.21428 0.00000 -0.00003 0.00000 -0.00003 2.21426 A14 2.14130 0.00000 0.00002 0.00000 0.00002 2.14133 A15 1.96617 0.00000 0.00001 0.00000 0.00001 1.96618 A16 1.87670 -0.00000 0.00002 -0.00000 0.00001 1.87671 A17 1.90433 -0.00000 -0.00002 -0.00000 -0.00002 1.90431 A18 1.91811 -0.00000 -0.00000 -0.00000 -0.00000 1.91811 A19 1.88411 -0.00000 -0.00001 0.00001 -0.00001 1.88411 A20 1.91422 0.00000 0.00001 -0.00000 0.00001 1.91423 A21 1.83070 -0.00000 0.00004 -0.00001 0.00003 1.83073 A22 1.95395 0.00000 0.00000 0.00000 0.00001 1.95396 A23 1.95490 -0.00000 0.00002 -0.00002 0.00000 1.95490 A24 1.93591 0.00000 -0.00001 0.00001 0.00000 1.93591 A25 1.92370 0.00000 -0.00001 0.00001 -0.00000 1.92369 A26 1.86597 -0.00000 -0.00004 0.00000 -0.00003 1.86594 A27 2.09744 -0.00001 -0.00001 -0.00000 -0.00001 2.09743 A28 2.12899 0.00000 -0.00001 0.00001 -0.00001 2.12898 A29 2.05570 0.00000 0.00002 -0.00000 0.00002 2.05572 A30 2.07360 0.00000 -0.00002 0.00001 -0.00002 2.07358 A31 2.13543 -0.00000 0.00004 0.00000 0.00004 2.13548 A32 2.07303 0.00000 -0.00002 -0.00001 -0.00003 2.07300 A33 2.06220 0.00000 -0.00001 0.00000 -0.00001 2.06220 A34 2.08780 0.00000 -0.00001 0.00000 -0.00001 2.08779 A35 2.13225 -0.00000 0.00002 -0.00000 0.00002 2.13226 A36 2.07479 -0.00000 -0.00001 0.00000 -0.00001 2.07478 A37 2.06392 0.00000 0.00003 -0.00000 0.00002 2.06395 A38 2.14344 0.00000 -0.00002 0.00000 -0.00002 2.14342 A39 2.07238 0.00000 0.00001 -0.00000 0.00001 2.07239 A40 2.04405 0.00000 0.00002 0.00000 0.00002 2.04406 A41 2.08367 -0.00000 0.00001 -0.00000 0.00000 2.08367 A42 2.15482 -0.00000 -0.00002 0.00000 -0.00002 2.15480 A43 2.23720 -0.00000 0.00000 -0.00001 -0.00000 2.23720 A44 2.03569 0.00000 0.00001 0.00001 0.00002 2.03571 A45 2.01029 0.00000 -0.00002 0.00000 -0.00002 2.01027 A46 1.96164 -0.00000 -0.00000 0.00000 0.00000 1.96164 A47 2.19344 -0.00000 0.00001 0.00000 0.00001 2.19345 A48 2.12706 0.00000 -0.00001 0.00000 -0.00001 2.12705 A49 1.95355 -0.00000 -0.00001 0.00000 -0.00001 1.95353 A50 2.09854 -0.00000 0.00000 -0.00001 -0.00001 2.09854 A51 2.23108 0.00000 0.00001 0.00001 0.00002 2.23110 A52 1.99530 -0.00000 -0.00000 -0.00000 -0.00000 1.99529 A53 2.10053 -0.00000 -0.00001 -0.00000 -0.00001 2.10051 A54 2.18733 0.00000 0.00001 0.00001 0.00002 2.18735 A55 2.12195 0.00000 0.00000 0.00000 0.00001 2.12196 A56 2.08336 -0.00000 0.00001 -0.00000 0.00000 2.08336 A57 2.07787 -0.00000 -0.00001 -0.00000 -0.00001 2.07786 A58 2.10636 0.00000 0.00001 0.00000 0.00001 2.10637 A59 2.10828 0.00000 -0.00000 0.00000 0.00000 2.10829 A60 2.06853 -0.00000 -0.00000 -0.00000 -0.00001 2.06852 A61 2.09065 -0.00000 -0.00000 0.00000 0.00000 2.09065 A62 2.09815 0.00000 -0.00000 0.00000 0.00000 2.09815 A63 2.09439 0.00000 0.00000 -0.00000 -0.00000 2.09438 A64 2.09428 -0.00000 -0.00000 -0.00000 -0.00000 2.09428 A65 2.09392 -0.00000 0.00000 0.00000 0.00000 2.09393 A66 2.09498 0.00000 -0.00000 0.00000 -0.00000 2.09498 A67 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A68 2.09366 0.00000 -0.00000 -0.00000 -0.00000 2.09366 A69 2.09936 -0.00000 -0.00000 -0.00000 -0.00000 2.09936 A70 2.10704 0.00000 -0.00000 0.00000 0.00000 2.10704 A71 2.08036 -0.00000 0.00000 -0.00000 0.00000 2.08036 A72 2.09579 -0.00000 -0.00000 -0.00000 -0.00000 2.09579 A73 3.14193 -0.00000 0.00001 -0.00000 0.00000 3.14194 A74 3.14138 -0.00000 0.00004 -0.00011 -0.00007 3.14131 D1 -0.00677 -0.00000 0.00013 -0.00021 -0.00008 -0.00685 D2 3.08617 -0.00000 0.00009 -0.00012 -0.00003 3.08614 D3 0.00151 0.00000 -0.00012 0.00022 0.00010 0.00161 D4 3.13712 0.00000 0.00001 0.00008 0.00009 3.13722 D5 -2.91218 -0.00000 0.00006 0.00004 0.00010 -2.91208 D6 -0.81138 0.00000 0.00008 0.00005 0.00012 -0.81125 D7 1.28443 -0.00000 0.00004 0.00004 0.00009 1.28451 D8 0.00200 0.00000 -0.00012 0.00020 0.00008 0.00208 D9 3.13622 -0.00000 0.00003 -0.00004 -0.00001 3.13621 D10 -0.00400 -0.00000 0.00002 -0.00006 -0.00004 -0.00403 D11 3.13781 -0.00000 0.00005 -0.00007 -0.00002 3.13779 D12 -0.00324 0.00000 -0.00014 0.00019 0.00005 -0.00318 D13 -3.12105 0.00000 -0.00006 0.00016 0.00010 -3.12095 D14 0.00075 -0.00001 0.00016 -0.00025 -0.00008 0.00067 D15 -3.13360 -0.00000 0.00001 -0.00001 0.00000 -3.13360 D16 0.00480 -0.00000 0.00007 -0.00008 -0.00001 0.00479 D17 -3.13700 -0.00000 0.00005 -0.00008 -0.00003 -3.13703 D18 3.12004 -0.00000 -0.00001 -0.00004 -0.00006 3.11998 D19 -0.02175 -0.00000 -0.00004 -0.00004 -0.00008 -0.02183 D20 1.78896 -0.00000 -0.00015 -0.00005 -0.00020 1.78876 D21 -0.32704 0.00000 -0.00016 -0.00005 -0.00021 -0.32725 D22 -2.40206 0.00000 -0.00018 -0.00004 -0.00022 -2.40228 D23 -1.32363 -0.00000 -0.00005 -0.00010 -0.00015 -1.32378 D24 2.84355 -0.00000 -0.00007 -0.00009 -0.00016 2.84339 D25 0.76853 -0.00000 -0.00008 -0.00009 -0.00016 0.76836 D26 0.01038 0.00000 -0.00009 0.00013 0.00004 0.01041 D27 -3.08468 0.00000 -0.00006 0.00005 -0.00001 -3.08469 D28 -0.00940 0.00000 0.00000 0.00004 0.00004 -0.00936 D29 3.14061 -0.00000 0.00002 -0.00003 -0.00001 3.14060 D30 1.13008 0.00000 -0.00014 0.00017 0.00003 1.13011 D31 -0.98265 0.00000 -0.00017 0.00016 -0.00000 -0.98265 D32 -3.04577 -0.00000 -0.00011 0.00015 0.00004 -3.04573 D33 -3.06087 0.00000 -0.00012 0.00016 0.00005 -3.06082 D34 1.10959 0.00000 -0.00014 0.00016 0.00002 1.10961 D35 -0.95354 -0.00000 -0.00008 0.00014 0.00006 -0.95347 D36 -0.97372 0.00000 -0.00011 0.00016 0.00005 -0.97367 D37 -3.08645 0.00000 -0.00013 0.00016 0.00003 -3.08642 D38 1.13361 -0.00000 -0.00007 0.00014 0.00007 1.13368 D39 -0.03758 -0.00000 0.00003 -0.00003 -0.00000 -0.03759 D40 -3.12856 -0.00000 -0.00002 -0.00003 -0.00005 -3.12861 D41 2.00078 -0.00000 0.00007 -0.00004 0.00004 2.00081 D42 -1.09021 -0.00000 0.00002 -0.00003 -0.00001 -1.09022 D43 -2.18459 0.00000 0.00003 -0.00002 0.00001 -2.18458 D44 1.00762 0.00000 -0.00002 -0.00001 -0.00003 1.00758 D45 0.12761 -0.00000 -0.00005 -0.00013 -0.00018 0.12743 D46 -3.01573 -0.00000 -0.00001 -0.00010 -0.00010 -3.01583 D47 -1.90353 -0.00000 -0.00010 -0.00011 -0.00021 -1.90374 D48 1.23632 0.00000 -0.00005 -0.00008 -0.00013 1.23618 D49 2.27403 -0.00000 -0.00006 -0.00013 -0.00019 2.27384 D50 -0.86931 -0.00000 -0.00002 -0.00010 -0.00012 -0.86943 D51 -3.11216 -0.00000 -0.00003 -0.00001 -0.00003 -3.11219 D52 -0.02220 -0.00000 -0.00009 -0.00001 -0.00009 -0.02230 D53 -0.01908 0.00000 0.00002 -0.00001 0.00001 -0.01907 D54 3.07087 0.00000 -0.00004 -0.00001 -0.00005 3.07082 D55 0.04809 0.00000 -0.00002 0.00004 0.00002 0.04811 D56 -3.13254 -0.00000 0.00006 -0.00000 0.00006 -3.13248 D57 -3.04405 0.00000 -0.00007 0.00005 -0.00002 -3.04407 D58 0.05851 -0.00000 0.00001 0.00000 0.00002 0.05853 D59 -3.14063 -0.00000 0.00004 -0.00002 0.00002 -3.14061 D60 -0.04570 0.00000 -0.00003 0.00001 -0.00002 -0.04572 D61 0.05073 0.00000 0.00010 -0.00002 0.00008 0.05081 D62 -3.13752 0.00000 0.00003 0.00001 0.00004 -3.13749 D63 -3.11545 -0.00000 -0.00007 0.00003 -0.00004 -3.11549 D64 0.07352 -0.00000 -0.00002 0.00002 -0.00000 0.07352 D65 0.07347 -0.00000 -0.00000 0.00000 0.00000 0.07347 D66 -3.02075 -0.00000 0.00006 -0.00001 0.00004 -3.02071 D67 -0.03436 -0.00000 0.00004 -0.00001 0.00003 -0.03433 D68 3.05758 0.00000 -0.00002 0.00001 -0.00002 3.05757 D69 3.07040 -0.00000 0.00004 -0.00004 0.00000 3.07040 D70 -0.03133 0.00000 -0.00004 0.00001 -0.00004 -0.03136 D71 0.06445 -0.00000 0.00013 -0.00006 0.00008 0.06453 D72 -3.13011 0.00000 0.00009 0.00003 0.00013 -3.12999 D73 -3.07542 -0.00000 0.00009 -0.00009 0.00000 -3.07541 D74 0.01320 0.00000 0.00005 0.00001 0.00005 0.01326 D75 0.00407 -0.00000 0.00010 -0.00020 -0.00010 0.00398 D76 3.13677 -0.00000 0.00007 -0.00013 -0.00005 3.13672 D77 -3.13097 -0.00000 -0.00005 -0.00004 -0.00009 -3.13107 D78 0.00172 0.00000 -0.00007 0.00003 -0.00005 0.00167 D79 -3.08724 -0.00000 -0.00040 -0.00019 -0.00059 -3.08783 D80 0.05434 -0.00000 -0.00039 -0.00019 -0.00057 0.05377 D81 0.06375 -0.00000 -0.00038 -0.00026 -0.00064 0.06311 D82 -3.07785 -0.00000 -0.00036 -0.00026 -0.00062 -3.07848 D83 -3.13941 -0.00000 0.00000 -0.00000 0.00000 -3.13941 D84 0.00677 -0.00000 -0.00003 -0.00002 -0.00004 0.00672 D85 0.00220 -0.00000 -0.00001 -0.00000 -0.00002 0.00218 D86 -3.13481 -0.00000 -0.00004 -0.00002 -0.00006 -3.13488 D87 3.13956 0.00000 -0.00000 0.00000 -0.00000 3.13956 D88 -0.00084 0.00000 -0.00001 0.00000 -0.00001 -0.00085 D89 -0.00205 0.00000 0.00001 0.00000 0.00002 -0.00203 D90 3.14074 0.00000 0.00001 0.00001 0.00001 3.14075 D91 -0.00073 0.00000 0.00001 0.00000 0.00001 -0.00073 D92 -3.14083 -0.00000 -0.00000 -0.00000 -0.00000 -3.14084 D93 3.13638 0.00000 0.00004 0.00002 0.00005 3.13643 D94 -0.00372 0.00000 0.00003 0.00001 0.00004 -0.00368 D95 -0.00091 0.00000 -0.00000 0.00000 0.00000 -0.00091 D96 3.14110 -0.00000 -0.00000 0.00000 0.00000 3.14111 D97 3.13919 0.00000 0.00001 0.00001 0.00002 3.13921 D98 -0.00197 0.00000 0.00001 0.00001 0.00001 -0.00196 D99 0.00106 -0.00000 -0.00000 -0.00000 -0.00001 0.00106 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14107 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00011 D103 0.00043 0.00000 -0.00000 -0.00000 -0.00000 0.00043 D104 3.14082 0.00000 0.00000 -0.00000 0.00000 3.14082 D105 -3.14062 -0.00000 -0.00001 -0.00000 -0.00001 -3.14063 D106 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.002702 0.000006 NO RMS Displacement 0.000459 0.000004 NO Predicted change in Energy=-4.510708D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174448 5.334078 7.729175 2 9 0 -0.349552 7.450801 1.366411 3 9 0 2.903332 10.173565 4.808989 4 8 0 2.669598 5.922725 5.014027 5 1 0 1.721248 5.727430 4.969104 6 7 0 5.256283 6.048902 1.667923 7 7 0 4.960992 8.129346 2.528658 8 7 0 4.756775 7.179516 3.485924 9 7 0 1.853165 7.720894 8.754217 10 7 0 -0.049981 9.151421 15.999920 11 6 0 5.256467 7.398583 1.464708 12 6 0 4.934607 5.951586 2.949147 13 6 0 4.376874 7.546978 4.835964 14 6 0 2.857945 7.325545 5.114057 15 6 0 1.977574 8.111643 4.077581 16 6 0 1.169679 7.415455 3.168208 17 6 0 0.429328 8.138427 2.240149 18 6 0 0.422984 9.536612 2.219311 19 6 0 1.249055 10.224090 3.098503 20 6 0 2.011569 9.506862 3.984142 21 6 0 2.502156 7.840476 6.461875 22 6 0 2.168924 7.117883 7.592018 23 6 0 1.758391 5.492730 9.363158 24 6 0 1.629542 6.842823 9.744599 25 6 0 1.271328 7.317426 11.095039 26 6 0 1.094145 6.424787 12.165852 27 6 0 0.754458 6.891665 13.429016 28 6 0 0.586409 8.270285 13.641671 29 6 0 0.763201 9.172198 12.577791 30 6 0 1.102413 8.695149 11.319482 31 6 0 0.235399 8.756289 14.943030 32 1 0 5.486319 7.854062 0.511110 33 1 0 4.820551 5.043012 3.521207 34 1 0 1.137458 6.333957 3.131902 35 1 0 -0.266350 10.039257 1.541559 36 1 0 2.502110 8.917394 6.586323 37 1 0 1.618966 4.614193 9.977090 38 1 0 1.223400 5.357774 12.026023 39 1 0 0.620346 6.196383 14.249714 40 1 0 0.633867 10.235893 12.742638 41 1 0 1.239201 9.385341 10.495916 42 1 0 4.629152 8.595414 4.973167 43 1 0 4.941227 6.937149 5.544698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164904 0.000000 3 F 5.699070 5.463153 0.000000 4 O 2.822004 4.975478 4.262195 0.000000 5 H 2.824554 4.498624 4.603376 0.969292 0.000000 6 N 6.837211 5.786330 5.693463 4.231226 4.847434 7 N 6.528685 5.478423 3.689540 4.036919 4.713907 8 N 5.298984 5.535387 3.761660 2.875922 3.677336 9 N 2.617409 7.713922 4.762695 4.229538 4.279998 10 N 9.376855 14.735041 11.619112 11.769045 11.685027 11 C 7.280423 5.607124 4.941861 4.633326 5.250840 12 C 5.554139 5.716208 5.040852 3.065098 3.802124 13 C 4.256557 5.863971 3.011812 2.363196 3.221930 14 C 3.357373 4.934428 2.864671 1.418938 1.966485 15 C 4.592142 3.633547 2.375607 2.479353 2.558317 16 C 5.113131 2.357071 3.647586 2.808032 2.529206 17 C 6.406186 1.357535 4.106266 4.197921 3.863827 18 C 7.147554 2.382197 3.642014 5.090962 4.874087 19 C 6.797918 3.639618 2.380114 4.918222 4.893063 20 C 5.609272 4.081028 1.385679 3.786780 3.916446 21 C 2.827627 5.852166 2.887261 2.408749 2.702434 22 C 1.789079 6.723967 4.197832 2.885327 3.002241 23 C 1.693569 8.498554 6.630351 4.464318 4.400474 24 C 2.575882 8.630207 6.089058 4.930173 4.904881 25 C 4.009780 9.863632 7.094744 6.393673 6.344887 26 C 4.694764 10.943715 8.452806 7.340485 7.257599 27 C 6.077059 12.125919 9.470659 8.684391 8.594198 28 C 6.789757 12.338135 9.327747 9.180793 9.108644 29 C 6.342860 11.397213 8.120171 8.450086 8.406926 30 C 5.033525 10.135099 6.914878 7.064076 7.036876 31 C 8.216517 13.651778 10.574749 10.608464 10.529052 32 H 8.331822 5.911983 5.524824 5.651569 6.210639 33 H 4.979315 6.096766 5.626428 2.762066 3.488627 34 H 4.817679 2.564273 4.546815 2.461495 2.020890 35 H 8.147564 2.595709 4.554231 6.133813 5.855806 36 H 3.775398 6.126202 2.213111 3.386474 3.660739 37 H 2.424854 9.277134 7.698408 5.239092 5.131246 38 H 4.400904 10.976441 8.837397 7.181834 7.084109 39 H 6.758419 12.980514 10.495584 9.464261 9.357436 40 H 7.178858 11.753399 8.252099 9.081797 9.051876 41 H 4.994225 9.466491 5.977606 6.639793 6.645174 42 H 4.925187 6.253505 2.344349 3.314331 4.084269 43 H 3.872576 6.761233 3.894698 2.543810 3.487549 6 7 8 9 10 6 N 0.000000 7 N 2.270751 0.000000 8 N 2.198391 1.363906 0.000000 9 N 8.036935 6.970150 6.039781 0.000000 10 N 15.594492 14.409350 13.549664 7.626833 0.000000 11 C 1.364893 1.324126 2.093560 8.051291 15.572514 12 C 1.324568 2.218140 1.351874 6.806215 14.332052 13 C 3.613043 2.450307 1.449815 4.663910 12.116319 14 C 4.388357 3.428292 2.505533 3.796926 11.414546 15 C 4.561939 3.361585 2.990465 4.694581 12.138133 16 C 4.562747 3.910590 3.608860 5.635951 13.005920 17 C 5.290847 4.540848 4.604158 6.680922 13.805331 18 C 5.985727 4.761261 5.093325 6.931612 13.794101 19 C 5.961261 4.300133 4.660861 6.214341 13.010944 20 C 5.277360 3.565821 3.633307 5.095919 12.196526 21 C 5.811792 4.647528 3.791630 2.385439 9.960234 22 C 6.765309 5.869950 4.853945 1.346860 8.930377 23 C 8.471199 7.994922 6.810098 2.311819 7.791202 24 C 8.889108 8.051304 7.004567 1.342339 6.876006 25 C 10.313076 9.362463 8.370543 2.445561 5.400671 26 C 11.299168 10.523000 9.451224 3.727635 4.841862 27 C 12.621410 11.749237 10.722242 4.873246 3.516129 28 C 13.042734 11.943864 11.032721 5.078751 2.596676 29 C 12.205244 10.940478 10.128251 4.232496 3.517479 30 C 10.835583 9.617035 8.775884 2.844888 4.841765 31 C 14.448795 13.298154 12.417501 6.480017 1.163867 32 H 2.156325 2.102914 3.136361 9.009236 16.499605 33 H 2.153216 3.245048 2.137747 6.584894 14.011401 34 H 4.380549 4.266935 3.733599 5.834917 13.226262 35 H 6.814571 5.652188 6.098398 7.866994 14.487211 36 H 6.324901 4.809549 4.209063 2.559786 9.756216 37 H 9.183176 8.888452 7.652579 3.346919 7.723101 38 H 11.136967 10.575970 9.420020 4.084808 5.639602 39 H 13.409516 12.647557 11.573062 5.834763 3.499258 40 H 12.710111 11.291011 10.584261 4.870258 3.500516 41 H 10.256814 8.882930 8.147330 2.486132 5.657805 42 H 4.219319 2.510570 2.057413 4.771501 11.991359 43 H 3.989690 3.243181 2.081181 4.522322 11.795203 11 12 13 14 15 11 C 0.000000 12 C 2.097844 0.000000 13 C 3.487273 2.533065 0.000000 14 C 4.367606 3.299564 1.559972 0.000000 15 C 4.252846 3.831873 2.578882 1.570760 0.000000 16 C 4.427644 4.045440 3.617293 2.577723 1.401546 17 C 4.944689 5.057914 4.761427 3.849455 2.402902 18 C 5.338835 5.808598 5.141864 4.381484 2.810774 19 C 5.168378 5.644456 4.468662 3.879761 2.439624 20 C 4.617548 4.717558 3.187697 2.598308 1.398758 21 C 5.723039 4.671614 2.498858 1.486053 2.456334 22 C 6.866996 5.528607 3.557386 2.580342 3.657245 23 C 8.846147 7.172059 5.618885 4.756374 5.902887 24 C 9.056491 7.608936 5.669070 4.814968 5.817742 25 C 10.422629 9.035523 6.990932 6.187856 7.097484 26 C 11.523354 9.996035 8.109431 7.324628 8.309396 27 C 12.793346 11.321883 9.348362 8.587867 9.509664 28 C 13.070873 11.773413 9.614118 8.875394 9.666040 29 C 12.117581 10.976509 8.696888 7.969028 8.651766 30 C 10.772828 9.606006 7.353666 6.592800 7.317891 31 C 14.447133 13.183403 10.989405 10.272949 11.023100 32 H 1.081500 3.141309 4.475436 5.326799 5.009725 33 H 3.157202 1.079708 2.862741 3.405723 4.220020 34 H 4.569376 3.820726 3.856043 2.805755 2.181805 35 H 6.122138 6.763158 6.214828 5.467009 3.896447 36 H 6.010342 5.286029 2.908012 2.197309 2.686663 37 H 9.666690 7.885054 6.529814 5.703998 6.867676 38 H 11.487902 9.824222 8.150703 7.370152 8.445727 39 H 13.652665 12.098577 10.225179 9.473230 10.439472 40 H 12.514410 11.522331 9.151822 8.462382 9.022262 41 H 10.082081 9.077467 6.727527 5.985608 6.585024 42 H 3.759683 3.343618 1.087054 2.183939 2.840242 43 H 4.118084 2.776376 1.092104 2.162491 3.509290 16 17 18 19 20 16 C 0.000000 17 C 1.390001 0.000000 18 C 2.440751 1.398355 0.000000 19 C 2.810621 2.399732 1.388524 0.000000 20 C 2.397605 2.723529 2.374682 1.371203 0.000000 21 C 3.578321 4.712575 5.019879 4.308613 3.026001 22 C 4.545012 5.719284 6.145286 5.539526 4.329983 23 C 6.513129 7.713843 8.316901 7.867088 6.716485 24 C 6.617272 7.709466 8.083454 7.466480 6.358138 25 C 7.928089 8.932641 9.188200 8.508453 7.477062 26 C 9.052333 10.094460 10.443543 9.832371 8.790975 27 C 10.282555 11.262809 11.522287 10.865964 9.880548 28 C 10.524465 11.403366 11.493502 10.743130 9.840126 29 C 9.580794 10.394566 10.370470 9.549839 8.690296 30 C 8.251389 9.121254 9.164213 8.363233 7.435904 31 C 11.887689 12.719376 12.749004 11.978094 11.127236 32 H 5.087821 5.351971 5.602346 5.501457 5.183395 33 H 4.368291 5.523183 6.420746 6.306967 5.294398 34 H 1.082587 2.133726 3.405921 3.891877 3.399664 35 H 3.404776 2.141296 1.089578 2.180526 3.382095 36 H 3.964177 4.877749 4.876165 3.929692 2.712831 37 H 7.376300 8.584622 9.265189 8.883847 7.746469 38 H 9.093834 10.204210 10.689946 10.167708 9.083391 39 H 11.161884 12.167073 12.487060 11.872960 10.875511 40 H 9.995583 10.711838 10.548643 9.663743 8.896112 41 H 7.588188 8.388586 8.318130 7.444818 6.558546 42 H 4.076535 5.031575 5.114824 4.194282 2.942898 43 H 4.483421 5.720171 6.183036 5.515432 4.197817 21 22 23 24 25 21 C 0.000000 22 C 1.382175 0.000000 23 C 3.805593 2.438564 0.000000 24 C 3.540204 2.236112 1.408846 0.000000 25 C 4.822315 3.621692 2.562451 1.475552 0.000000 26 C 6.043346 4.749262 3.027383 2.514731 1.405290 27 C 7.245395 6.010194 4.415439 3.787227 2.428142 28 C 7.443406 6.358513 5.233930 4.279363 2.803996 29 C 6.496297 5.572630 4.986256 3.768755 2.428359 30 C 5.126997 4.185595 3.809593 2.487818 1.406069 31 C 8.826488 7.775620 6.641181 5.712152 4.236804 32 H 6.657102 7.854064 9.891010 10.057566 11.404984 33 H 4.674216 5.282775 6.611162 7.221666 8.667922 34 H 3.901375 4.644470 6.318368 6.650477 8.024755 35 H 6.058777 7.146541 9.270809 9.005635 10.051955 36 H 1.084084 2.088223 4.471270 3.878134 4.939964 37 H 4.852388 3.501355 1.080824 2.240749 2.945867 38 H 6.225654 4.863373 2.719426 2.752311 2.170084 39 H 8.178917 6.897258 5.066429 4.661805 3.410643 40 H 6.976855 6.213475 5.931528 4.636004 3.411508 41 H 4.500572 3.799787 4.087189 2.679784 2.153196 42 H 2.703755 3.885125 6.094254 5.902186 7.098278 43 H 2.757949 3.451065 5.176623 5.349329 6.664762 26 27 28 29 30 26 C 0.000000 27 C 1.388865 0.000000 28 C 2.416962 1.405011 0.000000 29 C 2.797765 2.434233 1.405895 0.000000 30 C 2.423006 2.797098 2.416470 1.387797 0.000000 31 C 3.726401 2.457332 1.432809 2.458843 3.726332 32 H 12.536627 13.790903 14.021198 13.024980 11.693886 33 H 9.514478 10.868087 11.435342 10.748674 9.379539 34 H 9.034511 10.319316 10.700854 9.870183 8.521323 35 H 11.304466 12.339409 12.258433 11.118012 9.964333 36 H 6.271093 7.347130 7.339387 6.243911 4.940784 37 H 2.888662 4.224932 5.278479 5.317085 4.327014 38 H 1.083871 2.130990 3.390988 3.881503 3.413490 39 H 2.149217 1.083950 2.161467 3.416315 3.881041 40 H 3.881890 3.416067 2.161972 1.084135 2.149139 41 H 3.402148 3.880267 3.400773 2.146208 1.083207 42 H 8.303169 9.456077 9.570394 8.550355 7.261099 43 H 7.674779 8.927126 9.289923 8.480315 7.153684 31 32 33 34 35 31 C 0.000000 32 H 15.383968 0.000000 33 H 12.855741 4.172042 0.000000 34 H 12.090664 5.300175 3.922151 0.000000 35 H 13.472089 6.239398 7.399867 4.269557 0.000000 36 H 8.660167 6.851597 5.457192 4.524317 5.862814 37 H 6.613000 10.726507 7.218896 7.074323 10.205093 38 H 4.586391 12.529850 9.239613 8.947944 11.578412 39 H 2.679923 14.668838 11.578983 11.130682 13.306055 40 H 2.681367 13.372721 11.381086 10.384843 11.238916 41 H 4.602189 10.958064 8.962615 7.971826 9.103560 42 H 10.896289 4.603725 3.842445 4.549327 6.150330 43 H 10.666899 5.145373 2.774317 4.544677 7.264094 36 37 38 39 40 36 H 0.000000 37 H 5.549305 0.000000 38 H 6.625430 2.215290 0.000000 39 H 8.347005 4.664320 2.451885 0.000000 40 H 6.567267 6.342096 4.965595 4.311508 0.000000 41 H 4.135074 4.814277 4.308454 4.964215 2.477423 42 H 2.688913 7.067573 8.474918 10.386539 8.889215 43 H 3.309932 6.006633 7.637030 9.746591 9.013623 41 42 43 41 H 0.000000 42 H 6.528132 0.000000 43 H 6.649301 1.781539 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): 0.3099783 0.0578086 0.0546171 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 2787.7074288666 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67606.chk" B after Tr= 0.000491 -0.000288 0.000168 Rot= 1.000000 0.000005 -0.000001 -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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2793. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 2926 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2926 230. Error on total polarization charges = 0.01037 SCF Done: E(RB3LYP) = -1754.75193612 A.U. after 7 cycles NFock= 7 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 0.000001402 -0.000004118 0.000003980 2 9 0.000000286 0.000001508 -0.000001121 3 9 0.000007823 0.000005891 0.000003025 4 8 -0.000007975 0.000000284 -0.000003478 5 1 0.000007472 0.000002505 0.000000257 6 7 -0.000004780 0.000001169 0.000004348 7 7 -0.000000014 -0.000003740 -0.000002949 8 7 -0.000004415 -0.000002953 0.000004338 9 7 0.000001064 -0.000001432 -0.000001918 10 7 0.000002795 0.000001394 0.000006840 11 6 0.000002808 0.000004858 -0.000007281 12 6 0.000000803 -0.000003672 -0.000002255 13 6 -0.000000475 -0.000006582 -0.000001761 14 6 0.000006698 0.000002810 -0.000000732 15 6 -0.000002527 -0.000003930 -0.000000579 16 6 0.000002166 0.000007290 -0.000002770 17 6 -0.000004868 -0.000004515 -0.000000854 18 6 0.000001943 0.000009231 0.000004477 19 6 0.000006973 -0.000000473 0.000003764 20 6 -0.000013269 -0.000000655 -0.000008230 21 6 -0.000005761 0.000000105 0.000006368 22 6 -0.000003726 0.000004059 0.000001454 23 6 -0.000002194 0.000005748 -0.000001182 24 6 0.000002293 -0.000004762 -0.000003840 25 6 -0.000000147 -0.000001500 0.000003315 26 6 0.000000144 -0.000002036 -0.000005476 27 6 -0.000000152 -0.000002146 0.000005174 28 6 0.000002159 0.000001043 0.000005117 29 6 0.000001142 0.000003398 0.000000449 30 6 0.000002563 -0.000002344 -0.000000311 31 6 -0.000000833 -0.000004434 -0.000009657 32 1 -0.000000712 0.000000378 0.000000095 33 1 -0.000002086 0.000000829 0.000001011 34 1 0.000000217 0.000002116 0.000004678 35 1 0.000001192 -0.000000329 0.000000526 36 1 0.000001462 -0.000002077 -0.000001103 37 1 -0.000000660 -0.000000200 -0.000002073 38 1 -0.000001731 0.000001412 0.000000316 39 1 0.000000336 0.000000673 -0.000001733 40 1 0.000002556 -0.000002166 0.000000284 41 1 0.000001283 -0.000000551 0.000000300 42 1 0.000000436 -0.000003046 -0.000000024 43 1 -0.000001691 0.000000959 -0.000000790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013269 RMS 0.000003663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008891 RMS 0.000002128 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= -4.70D-09 DEPred=-4.51D-09 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.44D-03 DXMaxT set to 1.34D-01 ITU= 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00144 0.00244 0.00795 0.00967 0.01095 Eigenvalues --- 0.01168 0.01465 0.01498 0.01614 0.01733 Eigenvalues --- 0.01748 0.01762 0.01945 0.02014 0.02018 Eigenvalues --- 0.02019 0.02083 0.02087 0.02126 0.02129 Eigenvalues --- 0.02130 0.02158 0.02165 0.02169 0.02201 Eigenvalues --- 0.02233 0.02255 0.02327 0.02372 0.02443 Eigenvalues --- 0.02447 0.02482 0.03614 0.04240 0.04744 Eigenvalues --- 0.05492 0.06487 0.06497 0.06957 0.07699 Eigenvalues --- 0.07861 0.08260 0.09404 0.12109 0.12962 Eigenvalues --- 0.15745 0.15783 0.15966 0.16000 0.16001 Eigenvalues --- 0.16004 0.16007 0.16010 0.16078 0.16246 Eigenvalues --- 0.16761 0.18093 0.20118 0.21581 0.22038 Eigenvalues --- 0.22411 0.23012 0.23314 0.23695 0.23769 Eigenvalues --- 0.23900 0.24078 0.24398 0.24793 0.24966 Eigenvalues --- 0.25019 0.25112 0.25231 0.25774 0.26185 Eigenvalues --- 0.26515 0.27696 0.31074 0.32847 0.33952 Eigenvalues --- 0.34346 0.34600 0.35017 0.35114 0.35275 Eigenvalues --- 0.35377 0.35395 0.35533 0.35563 0.35756 Eigenvalues --- 0.35890 0.35989 0.36166 0.36874 0.38716 Eigenvalues --- 0.38857 0.39719 0.40795 0.41316 0.41903 Eigenvalues --- 0.42484 0.43741 0.44708 0.44737 0.45130 Eigenvalues --- 0.45455 0.45969 0.46123 0.46208 0.47737 Eigenvalues --- 0.48285 0.49575 0.50478 0.50746 0.52240 Eigenvalues --- 0.52465 0.53340 0.54497 0.54782 0.58300 Eigenvalues --- 0.62293 0.65989 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.25589904D-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: 2.02605 -1.02605 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00052082 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38087 0.00000 -0.00004 0.00002 -0.00002 3.38085 R2 3.20038 -0.00000 0.00002 -0.00002 0.00000 3.20038 R3 2.56537 0.00000 0.00001 0.00000 0.00001 2.56538 R4 2.61855 0.00001 -0.00004 0.00002 -0.00002 2.61853 R5 1.83170 -0.00001 0.00001 -0.00002 -0.00000 1.83169 R6 2.68140 -0.00000 -0.00002 0.00001 -0.00001 2.68139 R7 2.57927 0.00000 -0.00001 0.00001 -0.00000 2.57927 R8 2.50307 0.00000 0.00001 -0.00000 0.00000 2.50307 R9 2.57741 0.00000 -0.00001 0.00001 -0.00000 2.57741 R10 2.50224 -0.00000 0.00000 -0.00000 0.00000 2.50224 R11 2.55467 -0.00000 -0.00000 -0.00000 -0.00000 2.55467 R12 2.73975 -0.00000 0.00000 -0.00001 -0.00000 2.73975 R13 2.54520 -0.00000 0.00001 -0.00000 0.00000 2.54520 R14 2.53665 -0.00000 0.00001 -0.00000 0.00000 2.53665 R15 2.19939 0.00001 -0.00000 0.00000 0.00000 2.19939 R16 2.04374 -0.00000 0.00000 -0.00000 0.00000 2.04374 R17 2.04035 -0.00000 -0.00000 0.00000 0.00000 2.04035 R18 2.94792 -0.00000 0.00002 -0.00002 -0.00000 2.94792 R19 2.05423 -0.00000 0.00000 -0.00000 -0.00000 2.05423 R20 2.06378 -0.00000 0.00000 -0.00000 -0.00000 2.06378 R21 2.96831 0.00000 0.00003 -0.00001 0.00001 2.96832 R22 2.80823 0.00000 -0.00002 0.00001 -0.00000 2.80823 R23 2.64854 -0.00001 0.00001 -0.00001 0.00000 2.64854 R24 2.64327 0.00000 -0.00001 0.00001 -0.00000 2.64327 R25 2.62672 -0.00000 -0.00000 -0.00000 -0.00000 2.62672 R26 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R27 2.64251 0.00000 -0.00001 0.00000 -0.00000 2.64251 R28 2.62393 0.00000 -0.00000 0.00001 0.00000 2.62393 R29 2.05900 -0.00000 0.00000 -0.00000 -0.00000 2.05900 R30 2.59120 -0.00001 0.00002 -0.00001 0.00001 2.59121 R31 2.61193 -0.00000 0.00001 -0.00000 0.00001 2.61194 R32 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R33 2.66233 -0.00001 0.00001 -0.00001 0.00000 2.66234 R34 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R35 2.78839 0.00000 0.00000 -0.00000 0.00000 2.78839 R36 2.65561 -0.00000 0.00001 -0.00001 0.00000 2.65561 R37 2.65709 -0.00000 0.00000 -0.00000 -0.00000 2.65708 R38 2.62457 0.00000 -0.00001 0.00001 0.00000 2.62457 R39 2.04822 -0.00000 -0.00000 -0.00000 -0.00000 2.04821 R40 2.65509 0.00000 -0.00000 0.00000 -0.00000 2.65509 R41 2.04837 -0.00000 0.00000 -0.00001 -0.00000 2.04837 R42 2.65676 0.00000 -0.00001 0.00000 -0.00000 2.65676 R43 2.70762 -0.00000 0.00001 -0.00001 -0.00000 2.70762 R44 2.62256 0.00000 -0.00000 0.00000 0.00000 2.62256 R45 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R46 2.04696 -0.00000 -0.00000 0.00000 -0.00000 2.04696 A1 1.55060 -0.00000 0.00001 -0.00001 0.00000 1.55060 A2 1.90957 -0.00000 -0.00000 -0.00000 -0.00000 1.90957 A3 1.78923 0.00000 -0.00001 0.00001 0.00000 1.78923 A4 1.78547 0.00000 -0.00001 0.00001 -0.00000 1.78547 A5 1.91153 -0.00000 0.00000 0.00000 0.00000 1.91154 A6 2.11330 0.00000 0.00001 -0.00000 0.00001 2.11331 A7 2.25806 0.00000 -0.00002 0.00000 -0.00002 2.25804 A8 1.96366 -0.00000 0.00000 -0.00000 -0.00000 1.96366 A9 2.01094 -0.00001 0.00001 -0.00001 -0.00000 2.01094 A10 2.15049 0.00000 -0.00001 0.00001 0.00000 2.15050 A11 2.12173 0.00000 -0.00000 0.00000 -0.00000 2.12173 A12 1.92760 -0.00000 0.00000 -0.00001 -0.00000 1.92759 A13 2.21426 0.00000 -0.00003 0.00002 -0.00001 2.21425 A14 2.14133 -0.00000 0.00002 -0.00001 0.00001 2.14134 A15 1.96618 -0.00000 0.00001 -0.00001 -0.00001 1.96617 A16 1.87671 0.00000 0.00001 -0.00000 0.00001 1.87673 A17 1.90431 0.00000 -0.00002 0.00001 -0.00001 1.90430 A18 1.91811 0.00000 -0.00000 0.00001 0.00000 1.91811 A19 1.88411 0.00000 -0.00001 0.00000 -0.00000 1.88410 A20 1.91423 -0.00000 0.00001 -0.00001 0.00000 1.91424 A21 1.83073 -0.00000 0.00003 -0.00003 -0.00000 1.83072 A22 1.95396 -0.00000 0.00001 -0.00001 0.00000 1.95396 A23 1.95490 -0.00000 0.00000 0.00000 0.00000 1.95491 A24 1.93591 0.00000 0.00000 0.00001 0.00001 1.93593 A25 1.92369 0.00000 -0.00000 0.00002 0.00002 1.92371 A26 1.86594 -0.00000 -0.00004 0.00001 -0.00003 1.86591 A27 2.09743 -0.00001 -0.00001 0.00000 -0.00001 2.09742 A28 2.12898 0.00001 -0.00001 0.00001 0.00000 2.12898 A29 2.05572 -0.00000 0.00002 -0.00001 0.00000 2.05572 A30 2.07358 0.00000 -0.00002 0.00002 -0.00000 2.07358 A31 2.13548 -0.00001 0.00004 -0.00003 0.00002 2.13549 A32 2.07300 0.00000 -0.00003 0.00001 -0.00002 2.07298 A33 2.06220 0.00000 -0.00001 0.00001 -0.00000 2.06220 A34 2.08779 0.00000 -0.00001 0.00001 0.00000 2.08779 A35 2.13226 -0.00000 0.00002 -0.00002 -0.00000 2.13226 A36 2.07478 0.00000 -0.00001 0.00001 0.00000 2.07478 A37 2.06395 -0.00000 0.00003 -0.00002 0.00000 2.06395 A38 2.14342 0.00000 -0.00002 0.00001 -0.00000 2.14342 A39 2.07239 -0.00000 0.00001 -0.00001 -0.00000 2.07239 A40 2.04406 0.00000 0.00002 -0.00001 0.00000 2.04407 A41 2.08367 -0.00000 0.00000 -0.00001 -0.00000 2.08367 A42 2.15480 0.00000 -0.00002 0.00001 -0.00000 2.15480 A43 2.23720 -0.00000 -0.00000 0.00001 0.00000 2.23721 A44 2.03571 -0.00000 0.00002 -0.00001 0.00000 2.03571 A45 2.01027 0.00000 -0.00002 0.00001 -0.00001 2.01026 A46 1.96164 -0.00000 0.00000 0.00000 0.00000 1.96164 A47 2.19345 0.00000 0.00001 -0.00000 0.00001 2.19346 A48 2.12705 0.00000 -0.00001 -0.00000 -0.00001 2.12704 A49 1.95353 0.00000 -0.00001 0.00001 -0.00000 1.95353 A50 2.09854 -0.00000 -0.00001 -0.00001 -0.00002 2.09852 A51 2.23110 0.00000 0.00002 0.00000 0.00002 2.23112 A52 1.99529 0.00000 -0.00000 0.00000 -0.00000 1.99529 A53 2.10051 -0.00000 -0.00001 -0.00000 -0.00001 2.10050 A54 2.18735 -0.00000 0.00002 -0.00000 0.00002 2.18736 A55 2.12196 0.00000 0.00001 0.00001 0.00001 2.12197 A56 2.08336 -0.00000 0.00000 -0.00001 -0.00000 2.08336 A57 2.07786 0.00000 -0.00001 0.00000 -0.00001 2.07786 A58 2.10637 -0.00000 0.00001 -0.00000 0.00000 2.10637 A59 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A60 2.06852 -0.00000 -0.00001 -0.00000 -0.00001 2.06852 A61 2.09065 -0.00000 0.00000 0.00000 0.00000 2.09065 A62 2.09815 0.00000 0.00000 -0.00000 -0.00000 2.09815 A63 2.09438 0.00000 -0.00000 -0.00000 -0.00000 2.09438 A64 2.09428 -0.00000 -0.00000 -0.00000 -0.00000 2.09427 A65 2.09393 -0.00000 0.00000 -0.00000 0.00000 2.09393 A66 2.09498 0.00000 -0.00000 0.00000 0.00000 2.09498 A67 2.09017 -0.00000 0.00000 -0.00000 0.00000 2.09017 A68 2.09366 0.00000 -0.00000 0.00000 -0.00000 2.09366 A69 2.09936 0.00000 -0.00000 0.00000 -0.00000 2.09935 A70 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A71 2.08036 -0.00000 0.00000 -0.00000 -0.00000 2.08036 A72 2.09579 -0.00000 -0.00000 0.00000 -0.00000 2.09578 A73 3.14194 -0.00000 0.00000 -0.00001 -0.00000 3.14193 A74 3.14131 0.00000 -0.00007 0.00011 0.00004 3.14135 D1 -0.00685 0.00000 -0.00008 0.00013 0.00005 -0.00680 D2 3.08614 0.00000 -0.00004 0.00009 0.00006 3.08620 D3 0.00161 -0.00000 0.00010 -0.00013 -0.00003 0.00158 D4 3.13722 -0.00000 0.00010 -0.00005 0.00005 3.13726 D5 -2.91208 0.00000 0.00010 0.00004 0.00014 -2.91193 D6 -0.81125 -0.00000 0.00013 0.00003 0.00016 -0.81110 D7 1.28451 -0.00000 0.00009 0.00004 0.00012 1.28464 D8 0.00208 -0.00000 0.00008 -0.00012 -0.00004 0.00204 D9 3.13621 -0.00000 -0.00001 -0.00000 -0.00001 3.13620 D10 -0.00403 0.00000 -0.00004 0.00007 0.00003 -0.00400 D11 3.13779 0.00000 -0.00002 0.00004 0.00002 3.13781 D12 -0.00318 -0.00000 0.00006 -0.00007 -0.00001 -0.00320 D13 -3.12095 -0.00000 0.00010 -0.00006 0.00004 -3.12092 D14 0.00067 0.00000 -0.00008 0.00012 0.00003 0.00070 D15 -3.13360 -0.00000 0.00000 -0.00000 -0.00000 -3.13360 D16 0.00479 -0.00000 -0.00001 -0.00000 -0.00002 0.00477 D17 -3.13703 -0.00000 -0.00003 0.00003 -0.00000 -3.13703 D18 3.11998 -0.00000 -0.00006 -0.00001 -0.00007 3.11992 D19 -0.02183 0.00000 -0.00008 0.00002 -0.00006 -0.02188 D20 1.78876 0.00000 -0.00020 0.00001 -0.00019 1.78857 D21 -0.32725 0.00000 -0.00022 0.00001 -0.00020 -0.32745 D22 -2.40228 0.00000 -0.00022 0.00001 -0.00021 -2.40249 D23 -1.32378 -0.00000 -0.00015 0.00002 -0.00013 -1.32391 D24 2.84339 -0.00000 -0.00016 0.00002 -0.00014 2.84325 D25 0.76836 -0.00000 -0.00017 0.00002 -0.00015 0.76821 D26 0.01041 -0.00000 0.00004 -0.00010 -0.00006 0.01036 D27 -3.08469 -0.00000 -0.00001 -0.00006 -0.00007 -3.08475 D28 -0.00936 0.00000 0.00004 -0.00000 0.00004 -0.00933 D29 3.14060 0.00000 -0.00001 0.00004 0.00003 3.14063 D30 1.13011 -0.00000 0.00003 -0.00001 0.00002 1.13012 D31 -0.98265 0.00000 -0.00000 0.00001 0.00001 -0.98264 D32 -3.04573 -0.00000 0.00004 -0.00002 0.00003 -3.04571 D33 -3.06082 -0.00000 0.00005 -0.00001 0.00003 -3.06079 D34 1.10961 0.00000 0.00002 0.00001 0.00003 1.10964 D35 -0.95347 -0.00000 0.00006 -0.00002 0.00004 -0.95343 D36 -0.97367 -0.00000 0.00006 -0.00002 0.00004 -0.97363 D37 -3.08642 0.00000 0.00003 0.00000 0.00003 -3.08639 D38 1.13368 -0.00000 0.00007 -0.00003 0.00005 1.13372 D39 -0.03759 0.00000 -0.00000 0.00000 -0.00000 -0.03759 D40 -3.12861 0.00000 -0.00005 0.00005 0.00000 -3.12861 D41 2.00081 -0.00000 0.00004 -0.00004 0.00000 2.00081 D42 -1.09022 -0.00000 -0.00001 0.00002 0.00001 -1.09021 D43 -2.18458 0.00000 0.00001 -0.00000 0.00001 -2.18457 D44 1.00758 0.00000 -0.00004 0.00005 0.00002 1.00760 D45 0.12743 0.00000 -0.00018 0.00004 -0.00014 0.12729 D46 -3.01583 0.00000 -0.00011 0.00002 -0.00009 -3.01592 D47 -1.90374 0.00000 -0.00021 0.00007 -0.00015 -1.90389 D48 1.23618 0.00000 -0.00014 0.00004 -0.00010 1.23609 D49 2.27384 -0.00000 -0.00020 0.00004 -0.00015 2.27368 D50 -0.86943 -0.00000 -0.00012 0.00002 -0.00010 -0.86953 D51 -3.11219 0.00000 -0.00003 0.00002 -0.00001 -3.11220 D52 -0.02230 0.00000 -0.00010 0.00006 -0.00003 -0.02233 D53 -0.01907 -0.00000 0.00001 -0.00003 -0.00002 -0.01909 D54 3.07082 0.00000 -0.00005 0.00001 -0.00004 3.07078 D55 0.04811 0.00000 0.00002 0.00004 0.00007 0.04818 D56 -3.13248 -0.00000 0.00006 -0.00006 0.00001 -3.13247 D57 -3.04407 0.00000 -0.00002 0.00009 0.00007 -3.04400 D58 0.05853 -0.00000 0.00002 -0.00001 0.00001 0.05854 D59 -3.14061 -0.00000 0.00002 -0.00004 -0.00002 -3.14063 D60 -0.04572 0.00000 -0.00002 0.00003 0.00001 -0.04571 D61 0.05081 -0.00000 0.00008 -0.00008 0.00000 0.05081 D62 -3.13749 -0.00000 0.00004 -0.00001 0.00003 -3.13746 D63 -3.11549 0.00000 -0.00004 0.00008 0.00003 -3.11546 D64 0.07352 0.00000 -0.00000 0.00002 0.00002 0.07354 D65 0.07347 0.00000 0.00000 0.00001 0.00001 0.07348 D66 -3.02071 -0.00000 0.00004 -0.00005 -0.00000 -3.02071 D67 -0.03433 -0.00000 0.00003 -0.00004 -0.00001 -0.03435 D68 3.05757 0.00000 -0.00002 0.00001 -0.00000 3.05756 D69 3.07040 -0.00000 0.00000 -0.00006 -0.00006 3.07034 D70 -0.03136 0.00000 -0.00004 0.00004 0.00000 -0.03136 D71 0.06453 0.00000 0.00008 0.00001 0.00009 0.06462 D72 -3.12999 -0.00000 0.00013 -0.00003 0.00010 -3.12989 D73 -3.07541 0.00000 0.00000 0.00003 0.00004 -3.07538 D74 0.01326 -0.00000 0.00005 -0.00001 0.00005 0.01330 D75 0.00398 0.00000 -0.00010 0.00010 0.00000 0.00398 D76 3.13672 0.00000 -0.00005 0.00006 0.00001 3.13673 D77 -3.13107 -0.00000 -0.00010 0.00002 -0.00008 -3.13115 D78 0.00167 -0.00000 -0.00005 -0.00002 -0.00007 0.00160 D79 -3.08783 -0.00000 -0.00061 -0.00010 -0.00071 -3.08854 D80 0.05377 -0.00000 -0.00059 -0.00010 -0.00068 0.05308 D81 0.06311 -0.00000 -0.00066 -0.00006 -0.00072 0.06239 D82 -3.07848 -0.00000 -0.00064 -0.00005 -0.00069 -3.07917 D83 -3.13941 -0.00000 0.00000 -0.00000 0.00000 -3.13940 D84 0.00672 -0.00000 -0.00005 -0.00001 -0.00005 0.00667 D85 0.00218 -0.00000 -0.00002 -0.00001 -0.00002 0.00216 D86 -3.13488 -0.00000 -0.00007 -0.00001 -0.00008 -3.13495 D87 3.13956 0.00000 -0.00000 0.00000 -0.00000 3.13955 D88 -0.00085 0.00000 -0.00001 -0.00000 -0.00001 -0.00086 D89 -0.00203 0.00000 0.00002 0.00001 0.00002 -0.00201 D90 3.14075 0.00000 0.00001 0.00001 0.00002 3.14076 D91 -0.00073 0.00000 0.00001 0.00000 0.00001 -0.00072 D92 -3.14084 -0.00000 -0.00001 -0.00000 -0.00001 -3.14085 D93 3.13643 0.00000 0.00005 0.00001 0.00006 3.13650 D94 -0.00368 0.00000 0.00004 0.00000 0.00005 -0.00364 D95 -0.00091 -0.00000 0.00000 0.00000 0.00001 -0.00090 D96 3.14111 -0.00000 0.00000 -0.00001 -0.00001 3.14110 D97 3.13921 0.00000 0.00002 0.00001 0.00002 3.13923 D98 -0.00196 -0.00000 0.00001 -0.00000 0.00001 -0.00195 D99 0.00106 0.00000 -0.00001 -0.00000 -0.00001 0.00105 D100 -3.14107 0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D101 -3.14096 0.00000 -0.00000 0.00001 0.00001 -3.14095 D102 0.00011 0.00000 0.00000 0.00001 0.00001 0.00012 D103 0.00043 -0.00000 -0.00000 -0.00000 -0.00001 0.00042 D104 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D105 -3.14063 -0.00000 -0.00001 -0.00000 -0.00001 -3.14065 D106 -0.00024 -0.00000 -0.00000 -0.00000 -0.00001 -0.00024 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.003199 0.000006 NO RMS Displacement 0.000521 0.000004 NO Predicted change in Energy=-3.179012D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174762 5.334051 7.729241 2 9 0 -0.349721 7.450462 1.366758 3 9 0 2.903292 10.173560 4.808935 4 8 0 2.669933 5.922706 5.014087 5 1 0 1.721603 5.727334 4.969119 6 7 0 5.256260 6.049110 1.667742 7 7 0 4.960669 8.129525 2.528439 8 7 0 4.756841 7.179690 3.485783 9 7 0 1.853365 7.720860 8.754248 10 7 0 -0.050287 9.151550 15.999769 11 6 0 5.256134 7.398781 1.464472 12 6 0 4.934854 5.951777 2.949034 13 6 0 4.377039 7.547106 4.835862 14 6 0 2.858156 7.325538 5.114092 15 6 0 1.977603 8.111553 4.077698 16 6 0 1.169687 7.415279 3.168410 17 6 0 0.429161 8.138174 2.240431 18 6 0 0.422673 9.536357 2.219591 19 6 0 1.248777 10.223924 3.098684 20 6 0 2.011458 9.506775 3.984249 21 6 0 2.502416 7.840449 6.461929 22 6 0 2.169183 7.117843 7.592067 23 6 0 1.758564 5.492699 9.363190 24 6 0 1.629668 6.842792 9.744616 25 6 0 1.271346 7.317418 11.095020 26 6 0 1.093253 6.424741 12.165651 27 6 0 0.753477 6.891653 13.428779 28 6 0 0.586244 8.270349 13.641584 29 6 0 0.763932 9.172299 12.577886 30 6 0 1.103226 8.695215 11.319612 31 6 0 0.235138 8.756389 14.942903 32 1 0 5.485714 7.854271 0.510813 33 1 0 4.821111 5.043199 3.521150 34 1 0 1.137581 6.333778 3.132080 35 1 0 -0.266782 10.038932 1.541911 36 1 0 2.502361 8.917364 6.586393 37 1 0 1.619167 4.614151 9.977114 38 1 0 1.221808 5.357661 12.025701 39 1 0 0.618653 6.196336 14.249330 40 1 0 0.635227 10.236052 12.742845 41 1 0 1.240701 9.385439 10.496188 42 1 0 4.629246 8.595558 4.973068 43 1 0 4.941507 6.937301 5.544526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164733 0.000000 3 F 5.699104 5.463144 0.000000 4 O 2.822015 4.975475 4.262194 0.000000 5 H 2.824588 4.498506 4.603365 0.969290 0.000000 6 N 6.837303 5.786312 5.693386 4.231204 4.847312 7 N 6.528728 5.478218 3.689382 4.036826 4.713703 8 N 5.299099 5.535391 3.761600 2.875918 3.677268 9 N 2.617403 7.713736 4.762727 4.229533 4.280036 10 N 9.376875 14.734598 11.619075 11.769038 11.685037 11 C 7.280474 5.606944 4.941730 4.633249 5.250638 12 C 5.554283 5.716326 5.040825 3.065151 3.802118 13 C 4.256675 5.863982 3.011796 2.363187 3.221905 14 C 3.357388 4.934429 2.864679 1.418931 1.966475 15 C 4.592075 3.633549 2.375601 2.479354 2.558255 16 C 5.113009 2.357072 3.647577 2.808030 2.529095 17 C 6.406033 1.357538 4.106255 4.197919 3.863715 18 C 7.147408 2.382200 3.642005 5.090959 4.873991 19 C 6.797821 3.639623 2.380109 4.918224 4.892996 20 C 5.609211 4.081035 1.385669 3.786780 3.916396 21 C 2.827626 5.852140 2.887299 2.408744 2.702481 22 C 1.789068 6.723837 4.197873 2.885323 3.002282 23 C 1.693570 8.498272 6.630392 4.464325 4.400486 24 C 2.575881 8.629934 6.089095 4.930174 4.904903 25 C 4.009786 9.863298 7.094763 6.393671 6.344901 26 C 4.694785 10.943051 8.452878 7.340493 7.257497 27 C 6.077081 12.125249 9.470709 8.684394 8.594111 28 C 6.789774 12.337730 9.327733 9.180789 9.108655 29 C 6.342866 11.397120 8.120097 8.450074 8.407036 30 C 5.033525 10.135076 6.914814 7.064065 7.037006 31 C 8.216536 13.651345 10.574721 10.608458 10.529060 32 H 8.331843 5.911684 5.524659 5.651464 6.210386 33 H 4.979536 6.097034 5.626457 2.762238 3.488783 34 H 4.817581 2.564257 4.546812 2.461510 2.020784 35 H 8.147398 2.595715 4.554222 6.133809 5.855707 36 H 3.775388 6.126236 2.213172 3.386474 3.660799 37 H 2.424845 9.276821 7.698446 5.239090 5.131245 38 H 4.400937 10.975545 8.837532 7.181857 7.083911 39 H 6.758445 12.979647 10.495663 9.464267 9.357284 40 H 7.178859 11.753510 8.251967 9.081778 9.052048 41 H 4.994217 9.466788 5.977473 6.639778 6.645411 42 H 4.925283 6.253546 2.344344 3.314322 4.084252 43 H 3.872760 6.761226 3.894713 2.543781 3.487535 6 7 8 9 10 6 N 0.000000 7 N 2.270749 0.000000 8 N 2.198386 1.363906 0.000000 9 N 8.036978 6.970153 6.039848 0.000000 10 N 15.594601 14.409405 13.549782 7.626818 0.000000 11 C 1.364892 1.324127 2.093560 8.051298 15.572578 12 C 1.324570 2.218141 1.351871 6.806301 14.332197 13 C 3.613033 2.450314 1.449813 4.663997 12.116447 14 C 4.388336 3.428200 2.505527 3.796923 11.414524 15 C 4.561925 3.361430 2.990468 4.694485 12.137945 16 C 4.562730 3.910404 3.608864 5.635812 13.005643 17 C 5.290846 4.540660 4.604172 6.680743 13.804934 18 C 5.985733 4.761090 5.093342 6.931425 13.793661 19 C 5.961257 4.299981 4.660871 6.214198 13.010594 20 C 5.277347 3.565677 3.633307 5.095819 12.196299 21 C 5.811779 4.647463 3.791632 2.385434 9.960205 22 C 6.765343 5.869942 4.854005 1.346861 8.930368 23 C 8.471327 7.995007 6.810251 2.311818 7.791234 24 C 8.889207 8.051364 7.004692 1.342339 6.876013 25 C 10.313182 9.362528 8.370672 2.445553 5.400678 26 C 11.299461 10.523262 9.451558 3.727649 4.841863 27 C 12.621684 11.749476 10.722549 4.873251 3.516129 28 C 13.042846 11.943928 11.032847 5.078738 2.596676 29 C 12.205186 10.940355 10.128186 4.232463 3.517481 30 C 10.835504 9.616891 8.775796 2.844849 4.841768 31 C 14.448907 13.298215 12.417624 6.480002 1.163867 32 H 2.156326 2.102915 3.136361 9.009216 16.499637 33 H 2.153215 3.245052 2.137750 6.585036 14.011602 34 H 4.380507 4.266743 3.733593 5.834819 13.226046 35 H 6.814581 5.652019 6.098417 7.866784 14.486683 36 H 6.324869 4.809466 4.209035 2.559767 9.756152 37 H 9.183311 8.888545 7.652736 3.346923 7.723176 38 H 11.137424 10.576403 9.420533 4.084848 5.639596 39 H 13.409900 12.647909 11.573484 5.834776 3.499258 40 H 12.709931 11.290749 10.584057 4.870211 3.500518 41 H 10.256571 8.882595 8.147045 2.486067 5.657806 42 H 4.219327 2.510625 2.057421 4.771575 11.991468 43 H 3.989662 3.243230 2.081172 4.522489 11.795467 11 12 13 14 15 11 C 0.000000 12 C 2.097848 0.000000 13 C 3.487274 2.533051 0.000000 14 C 4.367538 3.299600 1.559971 0.000000 15 C 4.252736 3.831951 2.578897 1.570766 0.000000 16 C 4.427497 4.045546 3.617304 2.577723 1.401546 17 C 4.944540 5.058035 4.761446 3.849457 2.402901 18 C 5.338706 5.808707 5.141888 4.381488 2.810772 19 C 5.168268 5.644537 4.468688 3.879770 2.439624 20 C 4.617449 4.717618 3.187714 2.598314 1.398757 21 C 5.722989 4.671644 2.498870 1.486052 2.456315 22 C 6.866995 5.528688 3.557465 2.580345 3.657178 23 C 8.846236 7.172235 5.619047 4.756389 5.902778 24 C 9.056554 7.609079 5.669213 4.814975 5.817626 25 C 10.422697 9.035671 6.991076 6.187854 7.097342 26 C 11.523609 9.996380 8.109794 7.324671 8.309175 27 C 12.793582 11.322205 9.348692 8.587896 9.509435 28 C 13.070943 11.773563 9.614257 8.875380 9.665868 29 C 12.117476 10.976480 8.696823 7.968973 8.651668 30 C 10.772705 9.605955 7.353571 6.592744 7.317821 31 C 14.447200 13.183552 10.989540 10.272930 11.022915 32 H 1.081500 3.141314 4.475440 5.326706 5.009562 33 H 3.157205 1.079708 2.862729 3.405837 4.220199 34 H 4.569204 3.820826 3.856051 2.805768 2.181814 35 H 6.122009 6.763272 6.214852 5.467012 3.896443 36 H 6.010278 5.286029 2.907987 2.197311 2.686681 37 H 9.666787 7.885234 6.529973 5.704007 6.867561 38 H 11.488321 9.824742 8.151253 7.370245 8.445466 39 H 13.653011 12.099011 10.225626 9.473281 10.439200 40 H 12.514176 11.522176 9.151610 8.462292 9.022208 41 H 10.081785 9.077241 6.727211 5.985508 6.585045 42 H 3.759722 3.343603 1.087053 2.183941 2.840275 43 H 4.118106 2.776306 1.092104 2.162488 3.509299 16 17 18 19 20 16 C 0.000000 17 C 1.390000 0.000000 18 C 2.440750 1.398354 0.000000 19 C 2.810623 2.399733 1.388524 0.000000 20 C 2.397608 2.723533 2.374685 1.371208 0.000000 21 C 3.578296 4.712544 5.019848 4.308594 3.025984 22 C 4.544909 5.719157 6.145161 5.539438 4.329921 23 C 6.512939 7.713595 8.316657 7.866918 6.716380 24 C 6.617085 7.709217 8.083201 7.466294 6.358018 25 C 7.927866 8.932339 9.187883 8.508213 7.476905 26 C 9.051925 10.093903 10.442986 9.831982 8.790755 27 C 10.282148 11.262243 11.521710 10.865552 9.880310 28 C 10.524206 11.403001 11.493105 10.742818 9.839923 29 C 9.580709 10.394444 10.370307 9.549674 8.690155 30 C 8.251347 9.121194 9.164118 8.363121 7.435796 31 C 11.887415 12.718987 12.748576 11.977756 11.127016 32 H 5.087596 5.351720 5.602118 5.501270 5.183241 33 H 4.368534 5.523435 6.420965 6.307136 5.294537 34 H 1.082587 2.133715 3.405913 3.891878 3.399670 35 H 3.404776 2.141296 1.089578 2.180523 3.382097 36 H 3.964201 4.877774 4.876189 3.929719 2.712848 37 H 7.376096 8.584353 9.264927 8.883667 7.746359 38 H 9.093300 10.203482 10.689243 10.167245 9.083151 39 H 11.161373 12.166359 12.486344 11.872465 10.875237 40 H 9.995610 10.711875 10.548632 9.663666 8.896003 41 H 7.588339 8.388789 8.318293 7.444877 6.558516 42 H 4.076567 5.031622 5.114880 4.194338 2.942940 43 H 4.483416 5.720175 6.183054 5.515460 4.197839 21 22 23 24 25 21 C 0.000000 22 C 1.382178 0.000000 23 C 3.805596 2.438561 0.000000 24 C 3.540204 2.236112 1.408847 0.000000 25 C 4.822306 3.621688 2.562464 1.475553 0.000000 26 C 6.043378 4.749283 3.027397 2.514740 1.405290 27 C 7.245412 6.010207 4.415460 3.787235 2.428146 28 C 7.443385 6.358507 5.233959 4.279370 2.804002 29 C 6.496236 5.572603 4.986283 3.768756 2.428362 30 C 5.126933 4.185565 3.809614 2.487815 1.406068 31 C 8.826461 7.775612 6.641212 5.712158 4.236810 32 H 6.657029 7.854035 9.891069 10.057599 11.405023 33 H 4.674305 5.282919 6.611404 7.221867 8.668126 34 H 3.901375 4.644399 6.318208 6.650329 8.024578 35 H 6.058743 7.146403 9.270527 9.005343 10.051586 36 H 1.084084 2.088220 4.471259 3.878120 4.939933 37 H 4.852386 3.501348 1.080824 2.240760 2.945904 38 H 6.225733 4.863422 2.719432 2.752328 2.170085 39 H 8.178954 6.897280 5.066446 4.661813 3.410645 40 H 6.976763 6.213434 5.931556 4.636001 3.411509 41 H 4.500463 3.799735 4.087210 2.679778 2.153195 42 H 2.703757 3.885191 6.094401 5.902316 7.098411 43 H 2.757983 3.451203 5.176891 5.349577 6.665025 26 27 28 29 30 26 C 0.000000 27 C 1.388865 0.000000 28 C 2.416962 1.405011 0.000000 29 C 2.797761 2.434229 1.405894 0.000000 30 C 2.423001 2.797096 2.416472 1.387798 0.000000 31 C 3.726402 2.457333 1.432809 2.458843 3.726333 32 H 12.536847 13.791104 14.021236 13.024848 11.693738 33 H 9.514882 10.868465 11.435548 10.748703 9.379546 34 H 9.034137 10.318952 10.700651 9.870160 8.521340 35 H 11.303802 12.338716 12.257961 11.117831 9.964233 36 H 6.271114 7.347131 7.339335 6.243806 4.940676 37 H 2.888688 4.224977 5.278547 5.317157 4.327075 38 H 1.083868 2.130984 3.390983 3.881497 3.413486 39 H 2.149217 1.083950 2.161466 3.416311 3.881038 40 H 3.881885 3.416064 2.161971 1.084134 2.149139 41 H 3.402144 3.880264 3.400773 2.146207 1.083206 42 H 8.303550 9.456422 9.570517 8.550236 7.260948 43 H 7.675356 8.927661 9.290193 8.480301 7.153620 31 32 33 34 35 31 C 0.000000 32 H 15.384004 0.000000 33 H 12.855946 4.172045 0.000000 34 H 12.090450 5.299925 3.922418 0.000000 35 H 13.471578 6.239160 7.400094 4.269548 0.000000 36 H 8.660107 6.851514 5.457240 4.524358 5.862838 37 H 6.613073 10.726575 7.219140 7.074145 10.204788 38 H 4.586386 12.530227 9.240197 8.947423 11.577567 39 H 2.679925 14.669147 11.579474 11.130203 13.305188 40 H 2.681366 13.372461 11.380993 10.384936 11.238924 41 H 4.602188 10.957751 8.962451 7.972035 9.103770 42 H 10.896406 4.603777 3.842412 4.549353 6.150387 43 H 10.667169 5.145411 2.774197 4.544666 7.264112 36 37 38 39 40 36 H 0.000000 37 H 5.549293 0.000000 38 H 6.625509 2.215268 0.000000 39 H 8.347032 4.664351 2.451877 0.000000 40 H 6.567117 6.342175 4.965588 4.311505 0.000000 41 H 4.134897 4.814339 4.308452 4.964211 2.477421 42 H 2.688870 7.067719 8.475508 10.387019 8.888917 43 H 3.309921 6.006896 7.637870 9.747293 9.013413 41 42 43 41 H 0.000000 42 H 6.527710 0.000000 43 H 6.648932 1.781540 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): 0.3099767 0.0578090 0.0546182 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 2787.7137976977 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67606.chk" B after Tr= 0.000677 -0.000381 0.000222 Rot= 1.000000 0.000007 -0.000002 -0.000025 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3403. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1751 550. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3403. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1751 550. Error on total polarization charges = 0.01037 SCF Done: E(RB3LYP) = -1754.75193613 A.U. after 7 cycles NFock= 7 Conv=0.60D-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 -0.000001869 -0.000006019 0.000002642 2 9 0.000000895 0.000002836 0.000000814 3 9 0.000009145 0.000007607 0.000007987 4 8 -0.000008813 -0.000002319 -0.000004595 5 1 0.000006203 0.000001299 0.000001568 6 7 0.000001557 -0.000000392 0.000005749 7 7 0.000003339 -0.000003793 -0.000001890 8 7 -0.000004751 -0.000002650 0.000006692 9 7 0.000000231 -0.000003023 -0.000003981 10 7 0.000001628 0.000001208 0.000005968 11 6 -0.000003025 0.000004361 -0.000007065 12 6 -0.000002242 -0.000003188 -0.000007865 13 6 -0.000000385 -0.000004806 -0.000001877 14 6 0.000008585 0.000005470 -0.000000695 15 6 -0.000000898 -0.000005752 0.000000958 16 6 -0.000000186 0.000007941 -0.000003590 17 6 -0.000003874 -0.000006997 -0.000003491 18 6 0.000002575 0.000011453 0.000005152 19 6 0.000007438 -0.000002962 0.000006303 20 6 -0.000015519 -0.000000346 -0.000016319 21 6 -0.000005938 -0.000001011 0.000006437 22 6 -0.000000517 0.000008484 0.000002016 23 6 0.000000695 0.000006213 -0.000000526 24 6 0.000000171 -0.000005321 -0.000003556 25 6 -0.000000311 -0.000002257 0.000004564 26 6 0.000000434 -0.000001794 -0.000005475 27 6 -0.000000256 -0.000002028 0.000004626 28 6 0.000000937 0.000000951 0.000004734 29 6 0.000001323 0.000003342 -0.000000657 30 6 0.000002284 -0.000001032 0.000000566 31 6 0.000001600 -0.000004403 -0.000008492 32 1 -0.000000659 0.000000103 0.000000164 33 1 -0.000002598 0.000001333 0.000001233 34 1 0.000000359 0.000001765 0.000005947 35 1 0.000000401 -0.000000406 0.000000454 36 1 0.000001028 -0.000001520 -0.000001989 37 1 -0.000000567 -0.000000271 -0.000001702 38 1 -0.000001593 0.000001134 0.000000563 39 1 0.000000290 0.000000366 -0.000001584 40 1 0.000002451 -0.000001874 0.000000290 41 1 0.000001216 -0.000000543 0.000000508 42 1 0.000000757 -0.000002586 -0.000000190 43 1 -0.000001541 0.000001425 -0.000000394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016319 RMS 0.000004321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013300 RMS 0.000002157 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= -4.53D-09 DEPred=-3.18D-09 R= 1.42D+00 Trust test= 1.42D+00 RLast= 1.56D-03 DXMaxT set to 1.34D-01 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00074 0.00249 0.00817 0.00994 0.01101 Eigenvalues --- 0.01192 0.01469 0.01501 0.01615 0.01732 Eigenvalues --- 0.01748 0.01761 0.01947 0.02015 0.02018 Eigenvalues --- 0.02022 0.02083 0.02088 0.02127 0.02129 Eigenvalues --- 0.02136 0.02158 0.02163 0.02166 0.02203 Eigenvalues --- 0.02244 0.02287 0.02334 0.02407 0.02445 Eigenvalues --- 0.02450 0.02714 0.03733 0.04358 0.04776 Eigenvalues --- 0.05495 0.06455 0.06747 0.06868 0.07603 Eigenvalues --- 0.07978 0.08261 0.09419 0.12095 0.13010 Eigenvalues --- 0.15745 0.15785 0.15980 0.16000 0.16003 Eigenvalues --- 0.16006 0.16007 0.16014 0.16088 0.16250 Eigenvalues --- 0.17062 0.18083 0.20141 0.22015 0.22324 Eigenvalues --- 0.22460 0.23005 0.23308 0.23686 0.23859 Eigenvalues --- 0.23912 0.24078 0.24617 0.24902 0.24966 Eigenvalues --- 0.25031 0.25103 0.25202 0.25779 0.26454 Eigenvalues --- 0.27015 0.27808 0.31274 0.32827 0.34116 Eigenvalues --- 0.34441 0.34667 0.35014 0.35128 0.35282 Eigenvalues --- 0.35378 0.35396 0.35534 0.35567 0.35756 Eigenvalues --- 0.35899 0.36051 0.36159 0.36904 0.38631 Eigenvalues --- 0.38871 0.40117 0.40730 0.41269 0.41916 Eigenvalues --- 0.42502 0.44043 0.44602 0.44837 0.45082 Eigenvalues --- 0.45724 0.46104 0.46122 0.46589 0.47770 Eigenvalues --- 0.48688 0.49958 0.50502 0.50831 0.52407 Eigenvalues --- 0.52635 0.53461 0.54496 0.54975 0.58572 Eigenvalues --- 0.63150 0.65506 1.26637 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.11929078D-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: 2.70678 -1.70678 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00088160 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38085 0.00000 -0.00004 0.00001 -0.00002 3.38083 R2 3.20038 -0.00000 0.00000 0.00000 0.00000 3.20039 R3 2.56538 -0.00000 0.00001 -0.00001 0.00000 2.56538 R4 2.61853 0.00001 -0.00003 0.00002 -0.00002 2.61852 R5 1.83169 -0.00001 -0.00001 0.00000 -0.00001 1.83169 R6 2.68139 0.00000 -0.00002 0.00001 -0.00001 2.68138 R7 2.57927 0.00000 -0.00000 0.00000 -0.00000 2.57927 R8 2.50307 -0.00000 0.00001 -0.00000 0.00000 2.50308 R9 2.57741 0.00000 -0.00000 -0.00000 -0.00000 2.57741 R10 2.50224 -0.00000 0.00000 0.00000 0.00000 2.50224 R11 2.55467 -0.00000 -0.00001 0.00000 -0.00000 2.55466 R12 2.73975 -0.00000 -0.00000 -0.00000 -0.00001 2.73974 R13 2.54520 -0.00000 0.00000 -0.00001 -0.00000 2.54520 R14 2.53665 0.00000 0.00000 0.00000 0.00000 2.53666 R15 2.19939 0.00001 0.00000 0.00000 0.00000 2.19939 R16 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R17 2.04035 -0.00000 0.00000 -0.00000 0.00000 2.04035 R18 2.94792 -0.00000 -0.00000 -0.00000 -0.00001 2.94791 R19 2.05423 -0.00000 -0.00000 0.00000 -0.00000 2.05423 R20 2.06378 -0.00000 -0.00000 -0.00000 -0.00000 2.06377 R21 2.96832 0.00000 0.00002 0.00000 0.00002 2.96834 R22 2.80823 0.00000 -0.00001 -0.00000 -0.00001 2.80822 R23 2.64854 -0.00001 0.00000 -0.00000 -0.00000 2.64854 R24 2.64327 0.00000 -0.00000 0.00000 0.00000 2.64327 R25 2.62672 -0.00000 -0.00000 -0.00000 -0.00000 2.62672 R26 2.04579 -0.00000 -0.00000 0.00000 0.00000 2.04579 R27 2.64251 0.00001 -0.00000 0.00001 0.00000 2.64251 R28 2.62393 -0.00000 0.00000 -0.00000 -0.00000 2.62393 R29 2.05900 -0.00000 -0.00000 0.00000 -0.00000 2.05900 R30 2.59121 -0.00001 0.00002 -0.00001 0.00001 2.59121 R31 2.61194 -0.00000 0.00001 -0.00000 0.00001 2.61194 R32 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R33 2.66234 -0.00001 0.00000 -0.00000 -0.00000 2.66233 R34 2.04246 -0.00000 -0.00000 0.00000 0.00000 2.04246 R35 2.78839 0.00000 0.00000 0.00000 0.00001 2.78840 R36 2.65561 -0.00000 0.00000 -0.00000 -0.00000 2.65561 R37 2.65708 -0.00000 -0.00000 0.00000 0.00000 2.65708 R38 2.62457 0.00000 0.00000 -0.00000 0.00000 2.62457 R39 2.04821 -0.00000 -0.00001 0.00000 -0.00001 2.04821 R40 2.65509 0.00000 -0.00000 0.00000 0.00000 2.65509 R41 2.04837 -0.00000 -0.00000 0.00000 -0.00000 2.04837 R42 2.65676 0.00000 -0.00000 0.00000 -0.00000 2.65675 R43 2.70762 -0.00000 -0.00000 -0.00000 -0.00000 2.70761 R44 2.62256 -0.00000 0.00000 -0.00000 0.00000 2.62256 R45 2.04872 -0.00000 -0.00000 0.00000 -0.00000 2.04872 R46 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 A1 1.55060 -0.00000 0.00001 -0.00000 0.00000 1.55060 A2 1.90957 0.00000 -0.00001 0.00002 0.00001 1.90958 A3 1.78923 0.00000 0.00001 -0.00001 -0.00000 1.78923 A4 1.78547 0.00000 -0.00000 0.00000 -0.00000 1.78547 A5 1.91154 -0.00000 0.00001 -0.00001 0.00000 1.91154 A6 2.11331 0.00000 0.00002 -0.00000 0.00002 2.11333 A7 2.25804 0.00000 -0.00003 0.00001 -0.00002 2.25802 A8 1.96366 0.00000 -0.00000 0.00000 0.00000 1.96366 A9 2.01094 -0.00000 -0.00000 0.00000 -0.00000 2.01094 A10 2.15050 0.00000 0.00001 -0.00000 0.00000 2.15050 A11 2.12173 0.00000 -0.00000 -0.00000 -0.00000 2.12172 A12 1.92759 0.00000 -0.00001 0.00001 0.00000 1.92759 A13 2.21425 0.00000 -0.00001 0.00000 -0.00001 2.21425 A14 2.14134 -0.00000 0.00002 -0.00001 0.00001 2.14134 A15 1.96617 -0.00000 -0.00001 0.00000 -0.00001 1.96617 A16 1.87673 -0.00000 0.00002 0.00000 0.00003 1.87675 A17 1.90430 0.00000 -0.00002 -0.00000 -0.00002 1.90428 A18 1.91811 0.00000 0.00001 0.00001 0.00002 1.91813 A19 1.88410 -0.00000 -0.00001 -0.00001 -0.00002 1.88409 A20 1.91424 -0.00000 0.00000 -0.00000 0.00000 1.91424 A21 1.83072 -0.00000 -0.00001 0.00000 -0.00000 1.83072 A22 1.95396 -0.00000 0.00000 -0.00001 -0.00000 1.95396 A23 1.95491 -0.00000 0.00000 -0.00000 0.00000 1.95491 A24 1.93593 0.00000 0.00002 0.00000 0.00002 1.93595 A25 1.92371 0.00000 0.00003 0.00001 0.00004 1.92375 A26 1.86591 -0.00000 -0.00004 -0.00001 -0.00006 1.86586 A27 2.09742 -0.00001 -0.00001 -0.00000 -0.00001 2.09741 A28 2.12898 0.00001 0.00000 0.00001 0.00001 2.12899 A29 2.05572 -0.00000 0.00001 -0.00000 0.00001 2.05573 A30 2.07358 0.00000 -0.00000 0.00000 -0.00000 2.07358 A31 2.13549 -0.00001 0.00003 -0.00002 0.00001 2.13550 A32 2.07298 0.00000 -0.00003 0.00002 -0.00001 2.07297 A33 2.06220 0.00000 -0.00000 0.00000 0.00000 2.06220 A34 2.08779 0.00000 0.00000 -0.00000 0.00000 2.08780 A35 2.13226 -0.00000 -0.00000 -0.00000 -0.00000 2.13226 A36 2.07478 0.00000 0.00000 -0.00000 0.00000 2.07479 A37 2.06395 -0.00000 0.00000 -0.00001 -0.00000 2.06395 A38 2.14342 0.00000 -0.00001 0.00001 -0.00000 2.14342 A39 2.07239 -0.00000 -0.00000 0.00000 0.00000 2.07239 A40 2.04407 0.00000 0.00001 0.00000 0.00001 2.04408 A41 2.08367 -0.00000 -0.00000 0.00000 -0.00000 2.08367 A42 2.15480 0.00000 -0.00001 0.00000 -0.00001 2.15479 A43 2.23721 -0.00000 0.00001 -0.00001 0.00000 2.23721 A44 2.03571 -0.00000 0.00001 -0.00000 0.00000 2.03572 A45 2.01026 0.00000 -0.00002 0.00001 -0.00000 2.01026 A46 1.96164 -0.00000 0.00001 -0.00000 0.00001 1.96165 A47 2.19346 -0.00000 0.00002 -0.00001 0.00001 2.19347 A48 2.12704 0.00000 -0.00002 0.00001 -0.00001 2.12703 A49 1.95353 0.00000 -0.00000 0.00000 -0.00000 1.95353 A50 2.09852 -0.00000 -0.00003 -0.00000 -0.00003 2.09849 A51 2.23112 0.00000 0.00003 -0.00000 0.00003 2.23115 A52 1.99529 0.00000 -0.00001 0.00000 -0.00001 1.99528 A53 2.10050 0.00000 -0.00002 0.00000 -0.00002 2.10048 A54 2.18736 -0.00000 0.00003 -0.00000 0.00003 2.18739 A55 2.12197 0.00000 0.00002 -0.00000 0.00002 2.12199 A56 2.08336 -0.00000 -0.00001 -0.00000 -0.00001 2.08335 A57 2.07786 0.00000 -0.00001 0.00000 -0.00001 2.07785 A58 2.10637 -0.00000 0.00001 -0.00000 0.00001 2.10638 A59 2.10829 0.00000 0.00001 0.00000 0.00001 2.10830 A60 2.06852 -0.00000 -0.00001 -0.00000 -0.00002 2.06850 A61 2.09065 -0.00000 0.00000 0.00000 0.00000 2.09065 A62 2.09815 0.00000 -0.00000 -0.00000 -0.00000 2.09815 A63 2.09438 0.00000 -0.00000 0.00000 -0.00000 2.09438 A64 2.09427 -0.00000 -0.00001 0.00000 -0.00001 2.09427 A65 2.09393 -0.00000 0.00000 -0.00000 0.00000 2.09393 A66 2.09498 0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.09017 -0.00000 0.00000 -0.00000 0.00000 2.09017 A68 2.09366 0.00000 -0.00000 0.00000 0.00000 2.09366 A69 2.09935 0.00000 -0.00000 0.00000 -0.00000 2.09935 A70 2.10704 0.00000 0.00001 0.00000 0.00001 2.10705 A71 2.08036 -0.00000 -0.00000 0.00000 -0.00000 2.08036 A72 2.09578 -0.00000 -0.00000 -0.00000 -0.00001 2.09578 A73 3.14193 -0.00000 -0.00001 0.00000 -0.00001 3.14193 A74 3.14135 0.00000 0.00006 -0.00003 0.00004 3.14138 D1 -0.00680 -0.00000 0.00008 -0.00007 0.00001 -0.00679 D2 3.08620 -0.00000 0.00010 -0.00005 0.00005 3.08625 D3 0.00158 0.00000 -0.00005 0.00007 0.00002 0.00161 D4 3.13726 0.00000 0.00008 0.00004 0.00011 3.13738 D5 -2.91193 0.00000 0.00024 -0.00009 0.00015 -2.91178 D6 -0.81110 -0.00000 0.00026 -0.00009 0.00017 -0.81092 D7 1.28464 -0.00000 0.00021 -0.00011 0.00010 1.28474 D8 0.00204 0.00000 -0.00007 0.00012 0.00005 0.00208 D9 3.13620 0.00000 -0.00001 0.00003 0.00001 3.13622 D10 -0.00400 -0.00000 0.00006 -0.00012 -0.00007 -0.00407 D11 3.13781 -0.00000 0.00003 -0.00003 0.00001 3.13782 D12 -0.00320 0.00000 -0.00002 -0.00002 -0.00003 -0.00323 D13 -3.12092 -0.00000 0.00007 -0.00003 0.00004 -3.12088 D14 0.00070 -0.00000 0.00006 -0.00007 -0.00001 0.00069 D15 -3.13360 0.00000 -0.00000 0.00003 0.00003 -3.13357 D16 0.00477 0.00000 -0.00003 0.00009 0.00007 0.00484 D17 -3.13703 -0.00000 -0.00000 0.00000 -0.00000 -3.13703 D18 3.11992 0.00000 -0.00012 0.00010 -0.00001 3.11990 D19 -0.02188 0.00000 -0.00010 0.00001 -0.00008 -0.02197 D20 1.78857 0.00000 -0.00033 0.00008 -0.00025 1.78832 D21 -0.32745 0.00000 -0.00035 0.00006 -0.00029 -0.32774 D22 -2.40249 0.00000 -0.00036 0.00006 -0.00029 -2.40278 D23 -1.32391 0.00000 -0.00023 0.00007 -0.00016 -1.32408 D24 2.84325 -0.00000 -0.00025 0.00005 -0.00020 2.84305 D25 0.76821 0.00000 -0.00025 0.00005 -0.00020 0.76801 D26 0.01036 -0.00000 -0.00010 0.00005 -0.00004 0.01031 D27 -3.08475 0.00000 -0.00012 0.00003 -0.00008 -3.08484 D28 -0.00933 0.00000 0.00006 0.00000 0.00006 -0.00926 D29 3.14063 0.00000 0.00005 -0.00003 0.00002 3.14065 D30 1.13012 -0.00000 0.00003 -0.00012 -0.00009 1.13004 D31 -0.98264 0.00000 0.00002 -0.00012 -0.00009 -0.98273 D32 -3.04571 -0.00000 0.00005 -0.00011 -0.00007 -3.04577 D33 -3.06079 -0.00000 0.00006 -0.00010 -0.00005 -3.06083 D34 1.10964 0.00000 0.00005 -0.00010 -0.00005 1.10959 D35 -0.95343 -0.00000 0.00007 -0.00010 -0.00003 -0.95346 D36 -0.97363 -0.00000 0.00006 -0.00011 -0.00004 -0.97368 D37 -3.08639 0.00000 0.00005 -0.00011 -0.00005 -3.08645 D38 1.13372 -0.00000 0.00008 -0.00010 -0.00002 1.13370 D39 -0.03759 0.00000 -0.00000 0.00007 0.00006 -0.03753 D40 -3.12861 0.00000 0.00000 0.00004 0.00004 -3.12857 D41 2.00081 -0.00000 0.00000 0.00007 0.00007 2.00088 D42 -1.09021 -0.00000 0.00001 0.00004 0.00005 -1.09016 D43 -2.18457 0.00000 0.00002 0.00008 0.00010 -2.18447 D44 1.00760 0.00000 0.00003 0.00005 0.00008 1.00768 D45 0.12729 0.00000 -0.00024 0.00003 -0.00021 0.12708 D46 -3.01592 0.00000 -0.00015 0.00004 -0.00012 -3.01604 D47 -1.90389 0.00000 -0.00025 0.00002 -0.00023 -1.90412 D48 1.23609 0.00000 -0.00016 0.00002 -0.00014 1.23595 D49 2.27368 -0.00000 -0.00026 0.00002 -0.00025 2.27344 D50 -0.86953 -0.00000 -0.00018 0.00002 -0.00016 -0.86969 D51 -3.11220 0.00000 -0.00002 -0.00001 -0.00002 -3.11222 D52 -0.02233 0.00000 -0.00006 0.00002 -0.00004 -0.02237 D53 -0.01909 0.00000 -0.00003 0.00002 -0.00000 -0.01909 D54 3.07078 0.00000 -0.00006 0.00004 -0.00002 3.07076 D55 0.04818 -0.00000 0.00011 -0.00007 0.00004 0.04822 D56 -3.13247 -0.00000 0.00001 0.00004 0.00004 -3.13243 D57 -3.04400 -0.00000 0.00012 -0.00010 0.00002 -3.04398 D58 0.05854 -0.00000 0.00002 0.00001 0.00003 0.05856 D59 -3.14063 -0.00000 -0.00003 0.00002 -0.00001 -3.14064 D60 -0.04571 -0.00000 0.00001 -0.00003 -0.00002 -0.04573 D61 0.05081 -0.00000 0.00000 -0.00000 0.00000 0.05081 D62 -3.13746 -0.00000 0.00004 -0.00005 -0.00001 -3.13747 D63 -3.11546 0.00000 0.00006 -0.00004 0.00002 -3.11544 D64 0.07354 -0.00000 0.00004 -0.00001 0.00003 0.07357 D65 0.07348 0.00000 0.00002 0.00001 0.00003 0.07351 D66 -3.02071 -0.00000 -0.00001 0.00004 0.00004 -3.02068 D67 -0.03435 -0.00000 -0.00002 0.00002 -0.00001 -0.03435 D68 3.05756 -0.00000 -0.00000 -0.00001 -0.00002 3.05755 D69 3.07034 0.00000 -0.00010 0.00008 -0.00002 3.07033 D70 -0.03136 0.00000 0.00001 -0.00003 -0.00002 -0.03138 D71 0.06462 0.00000 0.00015 -0.00001 0.00014 0.06476 D72 -3.12989 -0.00000 0.00017 0.00002 0.00019 -3.12970 D73 -3.07538 0.00000 0.00006 -0.00001 0.00005 -3.07532 D74 0.01330 0.00000 0.00008 0.00001 0.00010 0.01340 D75 0.00398 -0.00000 0.00000 -0.00006 -0.00006 0.00392 D76 3.13673 -0.00000 0.00001 -0.00003 -0.00001 3.13671 D77 -3.13115 -0.00000 -0.00013 -0.00002 -0.00015 -3.13130 D78 0.00160 -0.00000 -0.00012 0.00001 -0.00011 0.00149 D79 -3.08854 -0.00000 -0.00121 -0.00006 -0.00127 -3.08981 D80 0.05308 -0.00000 -0.00117 -0.00006 -0.00123 0.05186 D81 0.06239 -0.00000 -0.00122 -0.00009 -0.00132 0.06108 D82 -3.07917 -0.00000 -0.00118 -0.00009 -0.00127 -3.08044 D83 -3.13940 -0.00000 0.00000 -0.00000 0.00000 -3.13940 D84 0.00667 -0.00000 -0.00009 -0.00001 -0.00010 0.00657 D85 0.00216 -0.00000 -0.00004 -0.00000 -0.00004 0.00212 D86 -3.13495 -0.00000 -0.00013 -0.00001 -0.00014 -3.13509 D87 3.13955 0.00000 -0.00000 0.00000 -0.00000 3.13955 D88 -0.00086 0.00000 -0.00001 0.00000 -0.00001 -0.00087 D89 -0.00201 0.00000 0.00004 0.00000 0.00004 -0.00197 D90 3.14076 0.00000 0.00003 0.00000 0.00003 3.14079 D91 -0.00072 0.00000 0.00002 -0.00000 0.00002 -0.00070 D92 -3.14085 -0.00000 -0.00002 -0.00000 -0.00002 -3.14086 D93 3.13650 0.00000 0.00011 0.00000 0.00011 3.13661 D94 -0.00364 0.00000 0.00008 0.00000 0.00008 -0.00355 D95 -0.00090 -0.00000 0.00001 0.00000 0.00001 -0.00089 D96 3.14110 -0.00000 -0.00001 0.00000 -0.00001 3.14109 D97 3.13923 0.00000 0.00004 0.00000 0.00004 3.13927 D98 -0.00195 0.00000 0.00002 0.00000 0.00002 -0.00193 D99 0.00105 0.00000 -0.00001 -0.00000 -0.00001 0.00104 D100 -3.14107 0.00000 -0.00000 0.00000 -0.00000 -3.14107 D101 -3.14095 0.00000 0.00001 -0.00000 0.00001 -3.14094 D102 0.00012 0.00000 0.00002 -0.00000 0.00002 0.00013 D103 0.00042 -0.00000 -0.00001 -0.00000 -0.00001 0.00041 D104 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D105 -3.14065 -0.00000 -0.00002 -0.00000 -0.00002 -3.14067 D106 -0.00024 -0.00000 -0.00001 -0.00000 -0.00001 -0.00026 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.005426 0.000006 NO RMS Displacement 0.000882 0.000004 NO Predicted change in Energy=-4.081318D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175341 5.334058 7.729298 2 9 0 -0.350174 7.449929 1.367450 3 9 0 2.903184 10.173645 4.808806 4 8 0 2.670501 5.922747 5.014151 5 1 0 1.722205 5.727218 4.969191 6 7 0 5.256406 6.049250 1.667599 7 7 0 4.960221 8.129697 2.528014 8 7 0 4.756976 7.179946 3.485564 9 7 0 1.853642 7.720839 8.754258 10 7 0 -0.050823 9.151661 15.999517 11 6 0 5.255713 7.398886 1.464099 12 6 0 4.935285 5.952011 2.948971 13 6 0 4.377307 7.547418 4.835662 14 6 0 2.858504 7.325604 5.114119 15 6 0 1.977629 8.111472 4.077869 16 6 0 1.169621 7.415042 3.168782 17 6 0 0.428783 8.137792 2.240940 18 6 0 0.422062 9.535975 2.220072 19 6 0 1.248257 10.223698 3.098955 20 6 0 2.011261 9.506696 3.984365 21 6 0 2.502823 7.840474 6.461984 22 6 0 2.169608 7.117837 7.592111 23 6 0 1.758978 5.492677 9.363210 24 6 0 1.629892 6.842759 9.744607 25 6 0 1.271383 7.317400 11.094961 26 6 0 1.091743 6.424636 12.165261 27 6 0 0.751816 6.891582 13.428336 28 6 0 0.585966 8.270402 13.641423 29 6 0 0.765174 9.172436 12.578053 30 6 0 1.104608 8.695315 11.319830 31 6 0 0.234699 8.756475 14.942685 32 1 0 5.484919 7.854306 0.510318 33 1 0 4.822014 5.043482 3.521262 34 1 0 1.137675 6.333535 3.132481 35 1 0 -0.267640 10.038422 1.542550 36 1 0 2.502712 8.917387 6.586467 37 1 0 1.619717 4.614103 9.977127 38 1 0 1.219105 5.357447 12.025087 39 1 0 0.615782 6.196191 14.248623 40 1 0 0.637536 10.236284 12.743224 41 1 0 1.243248 9.385609 10.496661 42 1 0 4.629373 8.595916 4.972773 43 1 0 4.941965 6.937740 5.544281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164374 0.000000 3 F 5.699178 5.463140 0.000000 4 O 2.822013 4.975459 4.262211 0.000000 5 H 2.824553 4.498336 4.603384 0.969287 0.000000 6 N 6.837299 5.786685 5.693458 4.231113 4.847142 7 N 6.528745 5.478074 3.689327 4.036623 4.713385 8 N 5.299191 5.535547 3.761615 2.875850 3.677146 9 N 2.617395 7.713309 4.762813 4.229514 4.280016 10 N 9.376909 14.733733 11.619063 11.769016 11.684971 11 C 7.280448 5.606952 4.941735 4.633053 5.250316 12 C 5.554339 5.716734 5.040894 3.065138 3.802065 13 C 4.256847 5.864049 3.011781 2.363176 3.221882 14 C 3.357399 4.934430 2.864707 1.418925 1.966473 15 C 4.591955 3.633549 2.375601 2.479357 2.558195 16 C 5.112756 2.357073 3.647576 2.808019 2.528946 17 C 6.405736 1.357540 4.106251 4.197907 3.863568 18 C 7.147144 2.382205 3.641996 5.090950 4.873875 19 C 6.797658 3.639627 2.380101 4.918225 4.892928 20 C 5.609131 4.081043 1.385659 3.786786 3.916361 21 C 2.827623 5.852042 2.887381 2.408737 2.702526 22 C 1.789056 6.723541 4.197962 2.885310 3.002283 23 C 1.693572 8.497738 6.630479 4.464319 4.400428 24 C 2.575882 8.629373 6.089187 4.930163 4.904851 25 C 4.009797 9.862631 7.094833 6.393656 6.344839 26 C 4.694818 10.941804 8.453035 7.340486 7.257224 27 C 6.077116 12.123989 9.470830 8.684382 8.593866 28 C 6.789805 12.336934 9.327752 9.180773 9.108591 29 C 6.342881 11.396870 8.120018 8.450051 8.407153 30 C 5.033531 10.134952 6.914750 7.064045 7.037162 31 C 8.216567 13.650500 10.574719 10.608436 10.528991 32 H 8.331785 5.911557 5.524644 5.651229 6.209998 33 H 4.979647 6.097657 5.626567 2.762397 3.488955 34 H 4.817306 2.564247 4.546815 2.461501 2.020594 35 H 8.147088 2.595721 4.554212 6.133797 5.855581 36 H 3.775378 6.126217 2.213287 3.386473 3.660868 37 H 2.424827 9.276256 7.698528 5.239067 5.131175 38 H 4.400992 10.973894 8.837793 7.181875 7.083468 39 H 6.758483 12.978041 10.495832 9.464254 9.356921 40 H 7.178866 11.753620 8.251792 9.081746 9.052280 41 H 4.994212 9.467225 5.977297 6.639757 6.645762 42 H 4.925487 6.253601 2.344321 3.314321 4.084246 43 H 3.873022 6.761286 3.894692 2.543776 3.487541 6 7 8 9 10 6 N 0.000000 7 N 2.270749 0.000000 8 N 2.198385 1.363904 0.000000 9 N 8.037023 6.970230 6.039955 0.000000 10 N 15.594726 14.409593 13.549968 7.626796 0.000000 11 C 1.364892 1.324128 2.093559 8.051345 15.572730 12 C 1.324571 2.218140 1.351869 6.806367 14.332333 13 C 3.613024 2.450321 1.449810 4.664156 12.116666 14 C 4.388338 3.428078 2.505515 3.796916 11.414489 15 C 4.562076 3.361285 2.990541 4.694314 12.137640 16 C 4.562976 3.910239 3.608981 5.635507 13.005117 17 C 5.291188 4.540529 4.604325 6.680373 13.804216 18 C 5.986098 4.761023 5.093508 6.931070 13.792912 19 C 5.961548 4.299941 4.661009 6.213956 13.010049 20 C 5.277528 3.565593 3.633390 5.095685 12.195987 21 C 5.811784 4.647427 3.791647 2.385428 9.960163 22 C 6.765356 5.869963 4.854077 1.346860 8.930354 23 C 8.471375 7.995107 6.810404 2.311815 7.791284 24 C 8.889281 8.051492 7.004854 1.342341 6.876025 25 C 10.313281 9.362688 8.370853 2.445543 5.400686 26 C 11.299833 10.523729 9.452067 3.727677 4.841863 27 C 12.622035 11.749920 10.723021 4.873263 3.516128 28 C 13.042967 11.944110 11.033037 5.078721 2.596676 29 C 12.205058 10.940247 10.128073 4.232411 3.517485 30 C 10.835342 9.616740 8.775640 2.844787 4.841771 31 C 14.449031 13.298400 12.417812 6.479980 1.163868 32 H 2.156327 2.102914 3.136360 9.009248 16.499784 33 H 2.153214 3.245052 2.137752 6.585114 14.011728 34 H 4.380712 4.266548 3.733687 5.834518 13.225543 35 H 6.814999 5.651983 6.098603 7.866369 14.485760 36 H 6.324895 4.809454 4.209039 2.559753 9.756072 37 H 9.183322 8.888625 7.652865 3.346930 7.723297 38 H 11.138040 10.577131 9.421332 4.084921 5.639581 39 H 13.410412 12.648528 11.574140 5.834801 3.499256 40 H 12.709629 11.290431 10.583726 4.870136 3.500527 41 H 10.256172 8.882147 8.146577 2.485962 5.657807 42 H 4.219342 2.510710 2.057436 4.771800 11.991755 43 H 3.989605 3.243295 2.081154 4.522713 11.795818 11 12 13 14 15 11 C 0.000000 12 C 2.097848 0.000000 13 C 3.487276 2.533035 0.000000 14 C 4.367451 3.299643 1.559969 0.000000 15 C 4.252693 3.832154 2.578926 1.570778 0.000000 16 C 4.427454 4.045863 3.617355 2.577724 1.401545 17 C 4.944564 5.058409 4.761508 3.849461 2.402899 18 C 5.338804 5.809069 5.141948 4.381495 2.810767 19 C 5.168367 5.644819 4.468734 3.879786 2.439623 20 C 4.617475 4.717811 3.187734 2.598331 1.398758 21 C 5.722959 4.671662 2.498899 1.486048 2.456272 22 C 6.866991 5.528731 3.557596 2.580347 3.657057 23 C 8.846284 7.172334 5.619279 4.756401 5.902603 24 C 9.056637 7.609187 5.669443 4.814981 5.817429 25 C 10.422813 9.035796 6.991316 6.187850 7.097106 26 C 11.524004 9.996809 8.110400 7.324738 8.308798 27 C 12.793960 11.322601 9.349244 8.587940 9.509047 28 C 13.071086 11.773701 9.614489 8.875358 9.665586 29 C 12.117359 10.976346 8.696712 7.968885 8.651521 30 C 10.772550 9.605784 7.353411 6.592655 7.317721 31 C 14.447349 13.183690 10.989765 10.272898 11.022616 32 H 1.081500 3.141315 4.475443 5.326591 5.009455 33 H 3.157204 1.079709 2.862710 3.405973 4.220533 34 H 4.569103 3.821135 3.856105 2.805770 2.181820 35 H 6.122151 6.763668 6.214919 5.467016 3.896436 36 H 6.010284 5.286042 2.907961 2.197310 2.686685 37 H 9.666805 7.885300 6.530184 5.704005 6.867382 38 H 11.488957 9.825445 8.152180 7.370396 8.445015 39 H 13.653552 12.099581 10.226374 9.473359 10.438734 40 H 12.513874 11.521850 9.151253 8.462151 9.022143 41 H 10.081375 9.076803 6.726677 5.985351 6.585107 42 H 3.759784 3.343589 1.087053 2.183953 2.840297 43 H 4.118128 2.776210 1.092103 2.162472 3.509316 16 17 18 19 20 16 C 0.000000 17 C 1.389999 0.000000 18 C 2.440748 1.398356 0.000000 19 C 2.810624 2.399736 1.388523 0.000000 20 C 2.397613 2.723539 2.374687 1.371211 0.000000 21 C 3.578211 4.712456 5.019771 4.308556 3.025974 22 C 4.544683 5.718899 6.144926 5.539289 4.329844 23 C 6.512585 7.713156 8.316250 7.866657 6.716246 24 C 6.616708 7.708747 8.082753 7.465996 6.357860 25 C 7.927433 8.931780 9.187332 8.507833 7.476698 26 C 9.051165 10.092896 10.442015 9.831342 8.790430 27 C 10.281391 11.261226 11.520709 10.864878 9.879960 28 C 10.523711 11.402337 11.492423 10.742329 9.839647 29 C 9.580521 10.394207 10.370036 9.549441 8.689990 30 C 8.251236 9.121064 9.163960 8.362977 7.435684 31 C 11.886896 12.718284 12.747846 11.977228 11.126714 32 H 5.087454 5.351629 5.602125 5.501306 5.183214 33 H 4.369041 5.523989 6.421462 6.307514 5.294816 34 H 1.082587 2.133709 3.405909 3.891879 3.399677 35 H 3.404772 2.141297 1.089577 2.180520 3.382098 36 H 3.964182 4.877761 4.876183 3.929739 2.712885 37 H 7.375731 8.583897 9.264508 8.883400 7.746223 38 H 9.092319 10.202179 10.688016 10.166469 9.082785 39 H 11.160430 12.165082 12.485100 11.871645 10.874824 40 H 9.995621 10.711919 10.548629 9.663595 8.895899 41 H 7.588567 8.389119 8.318586 7.445030 6.558544 42 H 4.076608 5.031674 5.114933 4.194379 2.942955 43 H 4.483457 5.720227 6.183099 5.515489 4.197844 21 22 23 24 25 21 C 0.000000 22 C 1.382181 0.000000 23 C 3.805597 2.438555 0.000000 24 C 3.540206 2.236113 1.408847 0.000000 25 C 4.822295 3.621683 2.562484 1.475557 0.000000 26 C 6.043435 4.749318 3.027415 2.514756 1.405290 27 C 7.245445 6.010228 4.415491 3.787249 2.428149 28 C 7.443354 6.358498 5.234006 4.279383 2.804011 29 C 6.496141 5.572560 4.986330 3.768759 2.428367 30 C 5.126834 4.185516 3.809652 2.487812 1.406069 31 C 8.826422 7.775599 6.641260 5.712169 4.236818 32 H 6.656983 7.854011 9.891089 10.057662 11.405123 33 H 4.674363 5.282994 6.611530 7.221986 8.668253 34 H 3.901293 4.644170 6.317836 6.649948 8.024148 35 H 6.058652 7.146131 9.270043 9.004811 10.050926 36 H 1.084084 2.088219 4.471250 3.878111 4.939904 37 H 4.852379 3.501338 1.080824 2.240776 2.945964 38 H 6.225871 4.863507 2.719437 2.752360 2.170088 39 H 8.179018 6.897315 5.066467 4.661827 3.410646 40 H 6.976616 6.213366 5.931604 4.635998 3.411512 41 H 4.500287 3.799650 4.087249 2.679769 2.153194 42 H 2.703823 3.885370 6.094686 5.902614 7.098725 43 H 2.757992 3.451377 5.177241 5.349915 6.665385 26 27 28 29 30 26 C 0.000000 27 C 1.388865 0.000000 28 C 2.416964 1.405011 0.000000 29 C 2.797757 2.434226 1.405894 0.000000 30 C 2.422994 2.797090 2.416472 1.387799 0.000000 31 C 3.726403 2.457334 1.432808 2.458843 3.726333 32 H 12.537211 13.791458 14.021370 13.024734 11.693587 33 H 9.515316 10.868860 11.435680 10.748566 9.379374 34 H 9.033357 10.318185 10.700173 9.870002 8.521255 35 H 11.302626 12.337496 12.257131 11.117507 9.964046 36 H 6.271171 7.347155 7.339272 6.243652 4.940520 37 H 2.888723 4.225045 5.278658 5.317279 4.327179 38 H 1.083865 2.130971 3.390975 3.881490 3.413482 39 H 2.149215 1.083949 2.161466 3.416308 3.881031 40 H 3.881881 3.416061 2.161970 1.084134 2.149138 41 H 3.402137 3.880257 3.400770 2.146204 1.083205 42 H 8.304286 9.457101 9.570820 8.550128 7.260784 43 H 7.676253 8.928482 9.290555 8.480176 7.153414 31 32 33 34 35 31 C 0.000000 32 H 15.384146 0.000000 33 H 12.856076 4.172045 0.000000 34 H 12.089951 5.299718 3.922976 0.000000 35 H 13.470684 6.239215 7.400629 4.269541 0.000000 36 H 8.660032 6.851518 5.457269 4.524338 5.862821 37 H 6.613190 10.726565 7.219229 7.073754 10.204286 38 H 4.586374 12.530818 9.240918 8.946386 11.576075 39 H 2.679926 14.669659 11.580044 11.129234 13.303664 40 H 2.681369 13.372171 11.380670 10.384988 11.238932 41 H 4.602185 10.957359 8.962022 7.972292 9.104122 42 H 10.896701 4.603852 3.842367 4.549395 6.150447 43 H 10.667527 5.145453 2.774024 4.544718 7.264163 36 37 38 39 40 36 H 0.000000 37 H 5.549280 0.000000 38 H 6.625663 2.215218 0.000000 39 H 8.347098 4.664393 2.451857 0.000000 40 H 6.566889 6.342310 4.965581 4.311502 0.000000 41 H 4.134622 4.814448 4.308452 4.964204 2.477414 42 H 2.688874 7.067986 8.476600 10.387926 8.888503 43 H 3.309850 6.007224 7.639231 9.748401 9.012951 41 42 43 41 H 0.000000 42 H 6.527082 0.000000 43 H 6.648205 1.781539 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): 0.3099602 0.0578104 0.0546201 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 2787.7188620961 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67606.chk" B after Tr= 0.001113 -0.000615 0.000344 Rot= 1.000000 0.000010 -0.000003 -0.000041 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3298 1822. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3227 998. Error on total polarization charges = 0.01037 SCF Done: E(RB3LYP) = -1754.75193613 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001725 -0.000007360 0.000002994 2 9 0.000001523 0.000003957 0.000002207 3 9 0.000011546 0.000007296 0.000011330 4 8 -0.000007500 -0.000004400 -0.000004984 5 1 0.000004396 0.000001114 0.000002868 6 7 -0.000006173 -0.000001329 0.000004343 7 7 0.000005407 -0.000003257 -0.000002272 8 7 -0.000010693 -0.000002686 0.000005216 9 7 0.000000722 -0.000005047 -0.000005387 10 7 0.000000659 0.000000793 0.000004332 11 6 0.000001020 0.000005869 -0.000004694 12 6 0.000006990 -0.000003950 -0.000007773 13 6 -0.000001584 -0.000005827 -0.000000424 14 6 0.000007310 0.000008613 -0.000001638 15 6 0.000002245 -0.000007300 0.000003173 16 6 -0.000001332 0.000008264 -0.000005043 17 6 -0.000004139 -0.000007440 -0.000004862 18 6 0.000002863 0.000010924 0.000004777 19 6 0.000008076 -0.000004006 0.000006666 20 6 -0.000019354 -0.000000807 -0.000018836 21 6 -0.000005411 -0.000001943 0.000004761 22 6 -0.000000143 0.000013141 0.000001655 23 6 0.000000374 0.000004916 -0.000001184 24 6 -0.000000050 -0.000004384 -0.000001083 25 6 -0.000000508 -0.000002398 0.000004485 26 6 0.000000571 -0.000001693 -0.000004890 27 6 -0.000000375 -0.000001082 0.000004133 28 6 0.000000047 0.000000224 0.000003645 29 6 0.000001394 0.000002636 -0.000001324 30 6 0.000002008 -0.000000125 0.000001022 31 6 0.000003581 -0.000003861 -0.000005979 32 1 -0.000000954 -0.000000175 -0.000000141 33 1 -0.000002956 0.000001773 0.000001049 34 1 0.000000269 0.000001831 0.000005580 35 1 -0.000000104 -0.000000280 0.000000243 36 1 0.000000573 -0.000000377 -0.000002736 37 1 -0.000000790 -0.000000288 -0.000001249 38 1 -0.000001356 0.000000945 0.000000764 39 1 0.000000187 0.000000049 -0.000001220 40 1 0.000002269 -0.000001530 0.000000366 41 1 0.000001236 -0.000000485 0.000000545 42 1 -0.000000045 -0.000002077 -0.000000659 43 1 -0.000000077 0.000001762 0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019354 RMS 0.000004821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016702 RMS 0.000002193 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= -5.02D-09 DEPred=-4.08D-09 R= 1.23D+00 Trust test= 1.23D+00 RLast= 2.72D-03 DXMaxT set to 1.34D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00050 0.00262 0.00786 0.00994 0.01102 Eigenvalues --- 0.01226 0.01470 0.01507 0.01650 0.01733 Eigenvalues --- 0.01751 0.01761 0.01947 0.02015 0.02018 Eigenvalues --- 0.02024 0.02083 0.02088 0.02127 0.02129 Eigenvalues --- 0.02142 0.02158 0.02165 0.02168 0.02207 Eigenvalues --- 0.02243 0.02311 0.02349 0.02402 0.02448 Eigenvalues --- 0.02471 0.03086 0.03704 0.04425 0.04836 Eigenvalues --- 0.05502 0.06472 0.06790 0.06868 0.07557 Eigenvalues --- 0.07944 0.08260 0.09419 0.12176 0.13065 Eigenvalues --- 0.15720 0.15794 0.15978 0.16000 0.16003 Eigenvalues --- 0.16007 0.16009 0.16016 0.16083 0.16225 Eigenvalues --- 0.16828 0.17972 0.20061 0.22024 0.22331 Eigenvalues --- 0.22768 0.22994 0.23292 0.23695 0.23844 Eigenvalues --- 0.23920 0.24085 0.24626 0.24893 0.24996 Eigenvalues --- 0.25115 0.25122 0.25219 0.25779 0.26407 Eigenvalues --- 0.27332 0.27896 0.31239 0.32864 0.34085 Eigenvalues --- 0.34384 0.34818 0.35009 0.35133 0.35305 Eigenvalues --- 0.35383 0.35399 0.35524 0.35556 0.35705 Eigenvalues --- 0.35894 0.35996 0.36185 0.37222 0.38622 Eigenvalues --- 0.38859 0.40174 0.40663 0.41274 0.41925 Eigenvalues --- 0.42526 0.44138 0.44366 0.44866 0.44976 Eigenvalues --- 0.45771 0.46111 0.46132 0.46709 0.47793 Eigenvalues --- 0.48768 0.50173 0.50424 0.50867 0.51967 Eigenvalues --- 0.52637 0.53607 0.54496 0.55095 0.57907 Eigenvalues --- 0.60777 0.64631 1.26053 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.45784701D-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: 1.83112 -0.83112 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00075183 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38083 0.00001 -0.00002 0.00001 -0.00001 3.38082 R2 3.20039 -0.00000 0.00000 0.00000 0.00001 3.20039 R3 2.56538 -0.00000 0.00000 -0.00001 -0.00000 2.56538 R4 2.61852 0.00002 -0.00001 0.00002 0.00000 2.61852 R5 1.83169 -0.00001 -0.00000 -0.00000 -0.00001 1.83168 R6 2.68138 0.00000 -0.00001 0.00000 -0.00001 2.68137 R7 2.57927 0.00000 -0.00000 0.00000 0.00000 2.57927 R8 2.50308 -0.00000 0.00000 -0.00000 -0.00000 2.50307 R9 2.57741 0.00000 -0.00000 0.00000 0.00000 2.57741 R10 2.50224 -0.00000 0.00000 -0.00000 0.00000 2.50224 R11 2.55466 0.00000 -0.00000 0.00000 0.00000 2.55466 R12 2.73974 0.00000 -0.00000 0.00000 -0.00000 2.73974 R13 2.54520 -0.00000 -0.00000 -0.00001 -0.00001 2.54519 R14 2.53666 0.00000 0.00000 0.00000 0.00001 2.53666 R15 2.19939 0.00000 0.00000 0.00000 0.00000 2.19939 R16 2.04374 -0.00000 -0.00000 -0.00000 -0.00000 2.04374 R17 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R18 2.94791 -0.00000 -0.00000 -0.00000 -0.00001 2.94791 R19 2.05423 -0.00000 -0.00000 -0.00000 -0.00000 2.05423 R20 2.06377 -0.00000 -0.00000 0.00000 -0.00000 2.06377 R21 2.96834 -0.00000 0.00002 0.00001 0.00002 2.96836 R22 2.80822 0.00000 -0.00000 0.00000 -0.00000 2.80822 R23 2.64854 -0.00000 -0.00000 -0.00000 -0.00000 2.64854 R24 2.64327 0.00000 0.00000 -0.00000 0.00000 2.64327 R25 2.62672 -0.00000 -0.00000 -0.00000 -0.00000 2.62671 R26 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R27 2.64251 0.00001 0.00000 0.00001 0.00001 2.64252 R28 2.62393 -0.00000 -0.00000 -0.00000 -0.00001 2.62392 R29 2.05900 -0.00000 -0.00000 -0.00000 -0.00000 2.05900 R30 2.59121 -0.00001 0.00000 -0.00001 -0.00000 2.59121 R31 2.61194 -0.00000 0.00001 0.00000 0.00001 2.61195 R32 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R33 2.66233 -0.00000 -0.00000 -0.00000 -0.00001 2.66233 R34 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R35 2.78840 0.00000 0.00001 0.00001 0.00001 2.78841 R36 2.65561 -0.00000 -0.00000 -0.00000 -0.00000 2.65561 R37 2.65708 0.00000 0.00000 0.00000 0.00000 2.65709 R38 2.62457 0.00000 0.00000 -0.00000 -0.00000 2.62457 R39 2.04821 -0.00000 -0.00001 -0.00000 -0.00001 2.04820 R40 2.65509 0.00000 0.00000 0.00000 0.00000 2.65509 R41 2.04837 -0.00000 -0.00000 -0.00000 -0.00000 2.04837 R42 2.65675 0.00000 -0.00000 0.00000 0.00000 2.65675 R43 2.70761 -0.00000 -0.00000 -0.00000 -0.00001 2.70761 R44 2.62256 -0.00000 0.00000 -0.00000 -0.00000 2.62256 R45 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R46 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 A1 1.55060 -0.00000 0.00000 0.00000 0.00000 1.55061 A2 1.90958 0.00000 0.00001 0.00000 0.00001 1.90959 A3 1.78923 0.00000 -0.00000 0.00000 0.00000 1.78923 A4 1.78547 0.00000 -0.00000 0.00001 0.00001 1.78547 A5 1.91154 -0.00000 0.00000 -0.00001 -0.00000 1.91153 A6 2.11333 -0.00000 0.00001 -0.00001 0.00001 2.11333 A7 2.25802 0.00000 -0.00002 0.00001 -0.00000 2.25802 A8 1.96366 0.00000 0.00000 0.00001 0.00001 1.96367 A9 2.01094 -0.00000 -0.00000 -0.00001 -0.00001 2.01093 A10 2.15050 0.00000 0.00000 0.00000 0.00001 2.15051 A11 2.12172 0.00000 -0.00000 0.00000 -0.00000 2.12172 A12 1.92759 0.00000 0.00000 0.00000 0.00000 1.92760 A13 2.21425 0.00000 -0.00000 0.00001 0.00000 2.21425 A14 2.14134 -0.00000 0.00000 -0.00001 -0.00000 2.14134 A15 1.96617 0.00000 -0.00001 0.00001 0.00000 1.96617 A16 1.87675 -0.00000 0.00002 -0.00002 0.00001 1.87676 A17 1.90428 0.00000 -0.00002 0.00002 -0.00000 1.90428 A18 1.91813 0.00000 0.00002 -0.00001 0.00000 1.91814 A19 1.88409 -0.00000 -0.00001 0.00001 -0.00001 1.88408 A20 1.91424 -0.00000 0.00000 -0.00000 -0.00000 1.91423 A21 1.83072 -0.00000 -0.00000 0.00000 0.00000 1.83072 A22 1.95396 0.00000 -0.00000 -0.00000 -0.00000 1.95396 A23 1.95491 0.00000 0.00000 0.00000 0.00000 1.95491 A24 1.93595 0.00000 0.00002 -0.00000 0.00002 1.93597 A25 1.92375 0.00000 0.00003 0.00001 0.00004 1.92379 A26 1.86586 -0.00000 -0.00005 -0.00001 -0.00006 1.86580 A27 2.09741 0.00000 -0.00001 0.00000 -0.00001 2.09740 A28 2.12899 0.00000 0.00001 -0.00000 0.00001 2.12900 A29 2.05573 -0.00000 0.00001 -0.00000 0.00000 2.05573 A30 2.07358 0.00000 -0.00000 0.00000 0.00000 2.07358 A31 2.13550 -0.00001 0.00001 -0.00002 -0.00001 2.13549 A32 2.07297 0.00000 -0.00001 0.00001 0.00001 2.07298 A33 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 A34 2.08780 0.00000 0.00000 -0.00000 0.00000 2.08780 A35 2.13226 -0.00000 -0.00000 -0.00000 -0.00001 2.13225 A36 2.07479 0.00000 0.00000 -0.00000 0.00000 2.07479 A37 2.06395 -0.00000 -0.00000 -0.00000 -0.00001 2.06394 A38 2.14342 0.00000 -0.00000 0.00001 0.00000 2.14342 A39 2.07239 -0.00000 0.00000 0.00000 0.00000 2.07239 A40 2.04408 -0.00000 0.00001 -0.00000 0.00001 2.04409 A41 2.08367 -0.00000 -0.00000 0.00000 -0.00000 2.08366 A42 2.15479 0.00000 -0.00001 0.00000 -0.00001 2.15479 A43 2.23721 0.00000 0.00000 0.00000 0.00001 2.23721 A44 2.03572 -0.00000 0.00000 -0.00001 -0.00001 2.03571 A45 2.01026 0.00000 -0.00000 0.00001 0.00000 2.01026 A46 1.96165 -0.00000 0.00000 -0.00001 -0.00000 1.96165 A47 2.19347 -0.00000 0.00001 -0.00000 0.00000 2.19347 A48 2.12703 0.00000 -0.00001 0.00001 -0.00000 2.12703 A49 1.95353 0.00000 -0.00000 0.00000 -0.00000 1.95353 A50 2.09849 -0.00000 -0.00003 -0.00000 -0.00003 2.09846 A51 2.23115 -0.00000 0.00003 0.00000 0.00003 2.23117 A52 1.99528 -0.00000 -0.00000 -0.00000 -0.00001 1.99528 A53 2.10048 0.00000 -0.00002 0.00000 -0.00002 2.10046 A54 2.18739 -0.00000 0.00002 -0.00000 0.00002 2.18741 A55 2.12199 0.00000 0.00001 0.00000 0.00002 2.12201 A56 2.08335 -0.00000 -0.00001 -0.00000 -0.00001 2.08334 A57 2.07785 0.00000 -0.00001 -0.00000 -0.00001 2.07784 A58 2.10638 -0.00000 0.00000 0.00000 0.00000 2.10638 A59 2.10830 0.00000 0.00001 0.00000 0.00001 2.10831 A60 2.06850 -0.00000 -0.00001 -0.00000 -0.00002 2.06848 A61 2.09065 -0.00000 0.00000 -0.00000 0.00000 2.09065 A62 2.09815 -0.00000 -0.00000 -0.00000 -0.00000 2.09814 A63 2.09438 0.00000 -0.00000 0.00000 0.00000 2.09438 A64 2.09427 0.00000 -0.00000 0.00000 -0.00000 2.09426 A65 2.09393 -0.00000 0.00000 -0.00000 -0.00000 2.09393 A66 2.09499 0.00000 0.00000 0.00000 0.00000 2.09499 A67 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A68 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A69 2.09935 0.00000 -0.00000 0.00000 -0.00000 2.09935 A70 2.10705 0.00000 0.00001 0.00000 0.00001 2.10706 A71 2.08036 -0.00000 -0.00000 -0.00000 -0.00000 2.08036 A72 2.09578 -0.00000 -0.00000 -0.00000 -0.00000 2.09577 A73 3.14193 0.00000 -0.00000 0.00000 -0.00000 3.14192 A74 3.14138 -0.00000 0.00003 -0.00002 0.00001 3.14140 D1 -0.00679 -0.00000 0.00001 0.00002 0.00003 -0.00676 D2 3.08625 -0.00000 0.00004 -0.00000 0.00004 3.08628 D3 0.00161 0.00000 0.00002 -0.00002 -0.00000 0.00160 D4 3.13738 0.00000 0.00009 0.00000 0.00010 3.13747 D5 -2.91178 -0.00000 0.00012 -0.00011 0.00001 -2.91177 D6 -0.81092 -0.00000 0.00015 -0.00012 0.00003 -0.81089 D7 1.28474 -0.00000 0.00009 -0.00013 -0.00004 1.28470 D8 0.00208 -0.00000 0.00004 -0.00008 -0.00005 0.00204 D9 3.13622 -0.00000 0.00001 -0.00003 -0.00002 3.13620 D10 -0.00407 0.00000 -0.00005 0.00013 0.00007 -0.00399 D11 3.13782 -0.00000 0.00001 0.00000 0.00001 3.13782 D12 -0.00323 0.00000 -0.00003 0.00007 0.00004 -0.00318 D13 -3.12088 0.00000 0.00003 0.00000 0.00003 -3.12084 D14 0.00069 -0.00000 -0.00001 0.00001 0.00000 0.00070 D15 -3.13357 -0.00000 0.00002 -0.00005 -0.00003 -3.13360 D16 0.00484 -0.00000 0.00005 -0.00013 -0.00008 0.00476 D17 -3.13703 -0.00000 -0.00000 -0.00001 -0.00002 -3.13705 D18 3.11990 -0.00000 -0.00001 -0.00005 -0.00007 3.11984 D19 -0.02197 0.00000 -0.00007 0.00006 -0.00000 -0.02197 D20 1.78832 0.00000 -0.00021 0.00009 -0.00011 1.78820 D21 -0.32774 0.00000 -0.00024 0.00011 -0.00013 -0.32787 D22 -2.40278 0.00000 -0.00024 0.00012 -0.00012 -2.40290 D23 -1.32408 -0.00000 -0.00013 0.00001 -0.00013 -1.32421 D24 2.84305 -0.00000 -0.00016 0.00003 -0.00014 2.84291 D25 0.76801 0.00000 -0.00017 0.00003 -0.00014 0.76788 D26 0.01031 0.00000 -0.00004 -0.00001 -0.00005 0.01026 D27 -3.08484 0.00000 -0.00007 0.00001 -0.00006 -3.08489 D28 -0.00926 -0.00000 0.00005 -0.00000 0.00005 -0.00921 D29 3.14065 -0.00000 0.00002 -0.00000 0.00002 3.14067 D30 1.13004 0.00000 -0.00007 0.00018 0.00011 1.13014 D31 -0.98273 0.00000 -0.00008 0.00018 0.00010 -0.98263 D32 -3.04577 0.00000 -0.00005 0.00019 0.00013 -3.04564 D33 -3.06083 -0.00000 -0.00004 0.00015 0.00012 -3.06072 D34 1.10959 0.00000 -0.00004 0.00015 0.00011 1.10969 D35 -0.95346 0.00000 -0.00002 0.00016 0.00014 -0.95331 D36 -0.97368 -0.00000 -0.00004 0.00015 0.00011 -0.97357 D37 -3.08645 -0.00000 -0.00004 0.00015 0.00010 -3.08634 D38 1.13370 -0.00000 -0.00002 0.00016 0.00014 1.13384 D39 -0.03753 0.00000 0.00005 -0.00001 0.00004 -0.03748 D40 -3.12857 0.00000 0.00004 -0.00001 0.00003 -3.12854 D41 2.00088 -0.00000 0.00006 -0.00001 0.00005 2.00094 D42 -1.09016 -0.00000 0.00004 -0.00001 0.00004 -1.09012 D43 -2.18447 0.00000 0.00008 -0.00001 0.00008 -2.18439 D44 1.00768 0.00000 0.00007 -0.00000 0.00006 1.00774 D45 0.12708 0.00000 -0.00017 0.00006 -0.00011 0.12697 D46 -3.01604 0.00000 -0.00010 0.00005 -0.00004 -3.01608 D47 -1.90412 0.00000 -0.00019 0.00005 -0.00014 -1.90426 D48 1.23595 0.00000 -0.00011 0.00004 -0.00007 1.23588 D49 2.27344 0.00000 -0.00020 0.00006 -0.00015 2.27329 D50 -0.86969 0.00000 -0.00013 0.00005 -0.00008 -0.86977 D51 -3.11222 0.00000 -0.00002 0.00002 -0.00000 -3.11223 D52 -0.02237 0.00000 -0.00003 0.00003 -0.00000 -0.02237 D53 -0.01909 0.00000 -0.00000 0.00001 0.00001 -0.01908 D54 3.07076 0.00000 -0.00002 0.00003 0.00001 3.07077 D55 0.04822 -0.00000 0.00003 -0.00002 0.00001 0.04823 D56 -3.13243 -0.00000 0.00004 -0.00002 0.00001 -3.13241 D57 -3.04398 -0.00000 0.00002 -0.00002 -0.00000 -3.04398 D58 0.05856 -0.00000 0.00002 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0.00001 3.13672 D77 -3.13130 -0.00000 -0.00013 -0.00001 -0.00013 -3.13143 D78 0.00149 -0.00000 -0.00009 -0.00001 -0.00010 0.00139 D79 -3.08981 -0.00000 -0.00105 -0.00006 -0.00112 -3.09093 D80 0.05186 -0.00000 -0.00102 -0.00007 -0.00109 0.05077 D81 0.06108 -0.00000 -0.00109 -0.00006 -0.00116 0.05992 D82 -3.08044 -0.00000 -0.00106 -0.00006 -0.00112 -3.08156 D83 -3.13940 -0.00000 0.00000 -0.00000 -0.00000 -3.13940 D84 0.00657 -0.00000 -0.00008 -0.00001 -0.00009 0.00648 D85 0.00212 -0.00000 -0.00003 -0.00000 -0.00003 0.00208 D86 -3.13509 -0.00000 -0.00012 -0.00000 -0.00012 -3.13522 D87 3.13955 0.00000 -0.00000 0.00000 0.00000 3.13955 D88 -0.00087 0.00000 -0.00001 0.00000 -0.00001 -0.00088 D89 -0.00197 0.00000 0.00003 0.00000 0.00003 -0.00194 D90 3.14079 0.00000 0.00002 -0.00000 0.00002 3.14082 D91 -0.00070 0.00000 0.00001 0.00000 0.00001 -0.00069 D92 -3.14086 -0.00000 -0.00001 -0.00000 -0.00001 -3.14088 D93 3.13661 0.00000 0.00009 0.00000 0.00010 3.13671 D94 -0.00355 0.00000 0.00007 0.00000 0.00007 -0.00348 D95 -0.00089 0.00000 0.00001 0.00000 0.00001 -0.00088 D96 3.14109 0.00000 -0.00001 0.00000 -0.00000 3.14109 D97 3.13927 0.00000 0.00004 0.00000 0.00004 3.13931 D98 -0.00193 0.00000 0.00002 0.00000 0.00002 -0.00190 D99 0.00104 -0.00000 -0.00001 -0.00000 -0.00001 0.00103 D100 -3.14107 0.00000 -0.00000 0.00000 -0.00000 -3.14107 D101 -3.14094 -0.00000 0.00001 -0.00000 0.00000 -3.14094 D102 0.00013 0.00000 0.00001 -0.00000 0.00001 0.00015 D103 0.00041 0.00000 -0.00001 0.00000 -0.00001 0.00040 D104 3.14082 0.00000 -0.00000 0.00000 -0.00000 3.14082 D105 -3.14067 -0.00000 -0.00002 -0.00000 -0.00002 -3.14069 D106 -0.00026 -0.00000 -0.00001 -0.00000 -0.00001 -0.00027 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.004667 0.000006 NO RMS Displacement 0.000752 0.000004 NO Predicted change in Energy=-3.255215D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175872 5.333996 7.729437 2 9 0 -0.350495 7.449430 1.367980 3 9 0 2.903138 10.173595 4.808730 4 8 0 2.670913 5.922662 5.014235 5 1 0 1.722639 5.727019 4.969376 6 7 0 5.256344 6.049701 1.667227 7 7 0 4.959955 8.130040 2.527823 8 7 0 4.757047 7.180198 3.485353 9 7 0 1.853840 7.720773 8.754280 10 7 0 -0.051276 9.151883 15.999295 11 6 0 5.255383 7.399348 1.463807 12 6 0 4.935528 5.952329 2.948665 13 6 0 4.377517 7.547514 4.835531 14 6 0 2.858774 7.325537 5.114163 15 6 0 1.977667 8.111300 4.078010 16 6 0 1.169583 7.414758 3.169079 17 6 0 0.428536 8.137398 2.241321 18 6 0 0.421668 9.535586 2.220415 19 6 0 1.247934 10.223417 3.099142 20 6 0 2.011149 9.506524 3.984456 21 6 0 2.503124 7.840402 6.462036 22 6 0 2.169939 7.117766 7.592177 23 6 0 1.759350 5.492630 9.363311 24 6 0 1.630074 6.842709 9.744644 25 6 0 1.271407 7.317393 11.094947 26 6 0 1.090438 6.424583 12.164984 27 6 0 0.750387 6.891589 13.428003 28 6 0 0.585732 8.270520 13.641301 29 6 0 0.766248 9.172600 12.578191 30 6 0 1.105796 8.695416 11.320023 31 6 0 0.234338 8.756651 14.942503 32 1 0 5.484315 7.854870 0.510008 33 1 0 4.822544 5.043747 3.520926 34 1 0 1.137737 6.333247 3.132834 35 1 0 -0.268209 10.037938 1.543003 36 1 0 2.502952 8.917317 6.586496 37 1 0 1.620234 4.614048 9.977250 38 1 0 1.216768 5.357297 12.024645 39 1 0 0.613312 6.196154 14.248079 40 1 0 0.639532 10.236533 12.743519 41 1 0 1.245438 9.385748 10.497058 42 1 0 4.629512 8.596017 4.972712 43 1 0 4.942316 6.937818 5.544022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164197 0.000000 3 F 5.699225 5.463145 0.000000 4 O 2.822041 4.975450 4.262229 0.000000 5 H 2.824504 4.498292 4.603414 0.969285 0.000000 6 N 6.837538 5.786660 5.693252 4.231200 4.847204 7 N 6.528842 5.478079 3.689058 4.036642 4.713376 8 N 5.299356 5.535588 3.761480 2.875906 3.677184 9 N 2.617387 7.712985 4.762849 4.229509 4.279926 10 N 9.376939 14.733066 11.619001 11.769015 11.684843 11 C 7.280603 5.606920 4.941458 4.633101 5.250331 12 C 5.554622 5.716810 5.040788 3.065280 3.802196 13 C 4.256946 5.864096 3.011779 2.363171 3.221877 14 C 3.357417 4.934434 2.864733 1.418921 1.966475 15 C 4.591908 3.633548 2.375607 2.479363 2.558195 16 C 5.112637 2.357073 3.647581 2.808015 2.528914 17 C 6.405596 1.357539 4.106256 4.197900 3.863536 18 C 7.147021 2.382210 3.641994 5.090948 4.873857 19 C 6.797583 3.639629 2.380099 4.918226 4.892924 20 C 5.609100 4.081047 1.385660 3.786793 3.916371 21 C 2.827626 5.851957 2.887425 2.408736 2.702513 22 C 1.789053 6.723333 4.198005 2.885313 3.002222 23 C 1.693576 8.497401 6.630527 4.464340 4.400335 24 C 2.575882 8.628978 6.089232 4.930172 4.904744 25 C 4.009810 9.862143 7.094855 6.393664 6.344723 26 C 4.694851 10.940836 8.453132 7.340506 7.256931 27 C 6.077150 12.123006 9.470891 8.684396 8.593594 28 C 6.789834 12.336332 9.327721 9.180777 9.108470 29 C 6.342896 11.396720 8.119902 8.450045 8.407185 30 C 5.033539 10.134911 6.914651 7.064044 7.037229 31 C 8.216596 13.649854 10.574667 10.608435 10.528864 32 H 8.331912 5.911472 5.524307 5.651259 6.209986 33 H 4.980028 6.097771 5.626535 2.762603 3.489166 34 H 4.817156 2.564255 4.546816 2.461480 2.020522 35 H 8.146936 2.595723 4.554208 6.133791 5.855555 36 H 3.775378 6.126153 2.213332 3.386469 3.660869 37 H 2.424814 9.275920 7.698572 5.239075 5.131081 38 H 4.401049 10.972595 8.837986 7.181923 7.083037 39 H 6.758521 12.976770 10.495935 9.464269 9.356550 40 H 7.178874 11.753764 8.251591 9.081730 9.052410 41 H 4.994209 9.467649 5.977102 6.639751 6.645997 42 H 4.925512 6.253737 2.344357 3.314312 4.084247 43 H 3.873176 6.761280 3.894760 2.543715 3.487488 6 7 8 9 10 6 N 0.000000 7 N 2.270745 0.000000 8 N 2.198386 1.363905 0.000000 9 N 8.037154 6.970238 6.040069 0.000000 10 N 15.594951 14.409620 13.550138 7.626780 0.000000 11 C 1.364892 1.324129 2.093565 8.051385 15.572810 12 C 1.324570 2.218137 1.351870 6.806568 14.332631 13 C 3.613022 2.450324 1.449809 4.664286 12.116840 14 C 4.388333 3.428024 2.505511 3.796914 11.414465 15 C 4.561994 3.361172 2.990509 4.694182 12.137398 16 C 4.562955 3.910213 3.609009 5.635275 13.004712 17 C 5.291106 4.540474 4.604330 6.680098 13.803668 18 C 5.985942 4.760893 5.093469 6.930804 13.792332 19 C 5.961345 4.299736 4.660924 6.213770 13.009614 20 C 5.277354 3.565381 3.633298 5.095574 12.195725 21 C 5.811800 4.647359 3.791660 2.385427 9.960132 22 C 6.765478 5.869972 4.854177 1.346856 8.930344 23 C 8.471659 7.995230 6.810614 2.311811 7.791327 24 C 8.889508 8.051574 7.005040 1.342345 6.876036 25 C 10.313518 9.362767 8.371047 2.445540 5.400692 26 C 11.300363 10.524097 9.452564 3.727706 4.841860 27 C 12.622530 11.750241 10.723475 4.873278 3.516125 28 C 13.043201 11.944160 11.033220 5.078709 2.596674 29 C 12.205023 10.940018 10.127973 4.232369 3.517489 30 C 10.835282 9.616495 8.775510 2.844738 4.841772 31 C 14.449259 13.298435 12.417987 6.479964 1.163869 32 H 2.156331 2.102914 3.136364 9.009237 16.499788 33 H 2.153213 3.245049 2.137750 6.585413 14.012158 34 H 4.380791 4.266598 3.733765 5.834269 13.225138 35 H 6.814849 5.651871 6.098574 7.866057 14.485044 36 H 6.324840 4.809314 4.208993 2.559756 9.756017 37 H 9.183620 8.888751 7.653068 3.346934 7.723400 38 H 11.138837 10.577768 9.422104 4.084993 5.639562 39 H 13.411079 12.649017 11.574764 5.834827 3.499252 40 H 12.709396 11.289987 10.583419 4.870074 3.500537 41 H 10.255851 8.881618 8.146156 2.485874 5.657806 42 H 4.219346 2.510739 2.057438 4.771862 11.991842 43 H 3.989599 3.243326 2.081151 4.522992 11.796218 11 12 13 14 15 11 C 0.000000 12 C 2.097850 0.000000 13 C 3.487280 2.533033 0.000000 14 C 4.367411 3.299696 1.559965 0.000000 15 C 4.252570 3.832169 2.578947 1.570791 0.000000 16 C 4.427409 4.045940 3.617393 2.577728 1.401545 17 C 4.944461 5.058443 4.761548 3.849467 2.402898 18 C 5.338610 5.809045 5.141984 4.381504 2.810762 19 C 5.168107 5.644748 4.468757 3.879797 2.439617 20 C 4.617241 4.717749 3.187749 2.598348 1.398758 21 C 5.722915 4.671744 2.498930 1.486047 2.456231 22 C 6.867035 5.528918 3.557693 2.580352 3.656972 23 C 8.846467 7.172665 5.619443 4.756421 5.902499 24 C 9.056764 7.609477 5.669619 4.814995 5.817291 25 C 10.422938 9.036100 6.991506 6.187857 7.096935 26 C 11.524414 9.997414 8.110903 7.324807 8.308509 27 C 12.794327 11.323169 9.349700 8.587988 9.508747 28 C 13.071187 11.774005 9.614674 8.875347 9.665369 29 C 12.117189 10.976375 8.696606 7.968815 8.651414 30 C 10.772366 9.605781 7.353263 6.592587 7.317657 31 C 14.447436 13.183989 10.989942 10.272878 11.022381 32 H 1.081500 3.141318 4.475446 5.326528 5.009289 33 H 3.157206 1.079708 2.862705 3.406077 4.220609 34 H 4.569161 3.821287 3.856137 2.805757 2.181814 35 H 6.121968 6.763651 6.214960 5.467022 3.896429 36 H 6.010162 5.286057 2.907960 2.197302 2.686650 37 H 9.667001 7.885631 6.530322 5.704013 6.867281 38 H 11.489634 9.826325 8.152959 7.370543 8.444673 39 H 13.654088 12.100321 10.226998 9.473438 10.438369 40 H 12.513497 11.521682 9.150936 8.462033 9.022098 41 H 10.080925 9.076529 6.726211 5.985222 6.585176 42 H 3.759807 3.343577 1.087052 2.183952 2.840374 43 H 4.118152 2.776169 1.092102 2.162464 3.509329 16 17 18 19 20 16 C 0.000000 17 C 1.389997 0.000000 18 C 2.440747 1.398361 0.000000 19 C 2.810621 2.399739 1.388520 0.000000 20 C 2.397615 2.723544 2.374686 1.371208 0.000000 21 C 3.578138 4.712384 5.019706 4.308517 3.025955 22 C 4.544526 5.718723 6.144764 5.539181 4.329784 23 C 6.512366 7.712886 8.315999 7.866492 6.716162 24 C 6.616446 7.708422 8.082440 7.465783 6.357743 25 C 7.927120 8.931379 9.186933 8.507551 7.476536 26 C 9.050581 10.092123 10.441266 9.830841 8.790171 27 C 10.280806 11.260439 11.519930 10.864345 9.879676 28 C 10.523338 11.401841 11.491907 10.741947 9.839419 29 C 9.580401 10.394064 10.369860 9.549272 8.689854 30 C 8.251185 9.121015 9.163885 8.362887 7.435598 31 C 11.886500 12.717752 12.747288 11.976810 11.126462 32 H 5.087364 5.351465 5.601847 5.500959 5.182917 33 H 4.369167 5.524072 6.421499 6.307512 5.294825 34 H 1.082587 2.133711 3.405912 3.891876 3.399676 35 H 3.404767 2.141297 1.089576 2.180519 3.382095 36 H 3.964127 4.877707 4.876132 3.929708 2.712867 37 H 7.375518 8.583632 9.264263 8.883242 7.746142 38 H 9.091558 10.201162 10.687057 10.165859 9.082498 39 H 11.159690 12.164079 12.484119 11.870990 10.874487 40 H 9.995663 10.712005 10.548673 9.663557 8.895810 41 H 7.588796 8.389452 8.318885 7.445190 6.558573 42 H 4.076712 5.031802 5.115064 4.194492 2.943042 43 H 4.483452 5.720230 6.183123 5.515528 4.197884 21 22 23 24 25 21 C 0.000000 22 C 1.382184 0.000000 23 C 3.805605 2.438558 0.000000 24 C 3.540215 2.236118 1.408844 0.000000 25 C 4.822295 3.621686 2.562501 1.475563 0.000000 26 C 6.043496 4.749356 3.027433 2.514773 1.405289 27 C 7.245483 6.010254 4.415520 3.787265 2.428152 28 C 7.443335 6.358494 5.234047 4.279396 2.804018 29 C 6.496063 5.572524 4.986370 3.768763 2.428372 30 C 5.126755 4.185477 3.809685 2.487813 1.406071 31 C 8.826394 7.775589 6.641301 5.712180 4.236823 32 H 6.656902 7.854014 9.891234 10.057741 11.405192 33 H 4.674517 5.283271 6.611967 7.222381 8.668669 34 H 3.901203 4.643991 6.317585 6.649660 8.023818 35 H 6.058576 7.145941 9.269738 9.004437 10.050443 36 H 1.084083 2.088223 4.471255 3.878119 4.939897 37 H 4.852379 3.501336 1.080824 2.240788 2.946014 38 H 6.226005 4.863595 2.719450 2.752395 2.170092 39 H 8.179084 6.897354 5.066489 4.661842 3.410646 40 H 6.976492 6.213306 5.931645 4.635997 3.411515 41 H 4.500141 3.799576 4.087280 2.679761 2.153193 42 H 2.703806 3.885399 6.094768 5.902716 7.098839 43 H 2.758091 3.451578 5.177529 5.350254 6.665764 26 27 28 29 30 26 C 0.000000 27 C 1.388865 0.000000 28 C 2.416965 1.405012 0.000000 29 C 2.797756 2.434224 1.405894 0.000000 30 C 2.422989 2.797085 2.416471 1.387798 0.000000 31 C 3.726401 2.457331 1.432805 2.458844 3.726332 32 H 12.537557 13.791758 14.021402 13.024500 11.693348 33 H 9.516042 10.869551 11.436110 10.748721 9.379489 34 H 9.032736 10.317572 10.699795 9.869888 8.521205 35 H 11.301714 12.336542 12.256500 11.117296 9.963954 36 H 6.271239 7.347195 7.339233 6.243533 4.940401 37 H 2.888754 4.225106 5.278754 5.317385 4.327268 38 H 1.083861 2.130957 3.390966 3.881485 3.413480 39 H 2.149213 1.083948 2.161466 3.416306 3.881026 40 H 3.881879 3.416059 2.161970 1.084133 2.149136 41 H 3.402132 3.880251 3.400766 2.146199 1.083204 42 H 8.304754 9.457517 9.570921 8.549886 7.260497 43 H 7.677077 8.929253 9.290954 8.480172 7.153337 31 32 33 34 35 31 C 0.000000 32 H 15.384160 0.000000 33 H 12.856504 4.172048 0.000000 34 H 12.089554 5.299745 3.923166 0.000000 35 H 13.469998 6.238943 7.400668 4.269541 0.000000 36 H 8.659981 6.851352 5.457359 4.524269 5.862760 37 H 6.613290 10.726729 7.219663 7.073506 10.203985 38 H 4.586358 12.531428 9.241924 8.945559 11.574903 39 H 2.679924 14.670127 11.580910 11.128454 13.302456 40 H 2.681374 13.371725 11.380634 10.385043 11.238994 41 H 4.602181 10.956862 8.961867 7.972525 9.104481 42 H 10.896793 4.603881 3.842339 4.549481 6.150587 43 H 10.667927 5.145488 2.773944 4.544684 7.264191 36 37 38 39 40 36 H 0.000000 37 H 5.549281 0.000000 38 H 6.625819 2.215182 0.000000 39 H 8.347174 4.664433 2.451837 0.000000 40 H 6.566703 6.342425 4.965575 4.311502 0.000000 41 H 4.134399 4.814540 4.308453 4.964198 2.477407 42 H 2.688827 7.068043 8.477375 10.388534 8.888007 43 H 3.309934 6.007466 7.640434 9.749408 9.012670 41 42 43 41 H 0.000000 42 H 6.526410 0.000000 43 H 6.647694 1.781535 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): 0.3099568 0.0578107 0.0546216 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 2787.7237650075 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67606.chk" B after Tr= 0.001060 -0.000587 0.000334 Rot= 1.000000 0.000010 -0.000003 -0.000039 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 2037. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 767 619. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2037. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3020 857. Error on total polarization charges = 0.01037 SCF Done: E(RB3LYP) = -1754.75193613 A.U. after 7 cycles NFock= 7 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 -0.000003917 -0.000007163 0.000002414 2 9 0.000001666 0.000004146 0.000002107 3 9 0.000010997 0.000004887 0.000010614 4 8 -0.000003891 -0.000006091 -0.000006241 5 1 0.000002046 0.000001235 0.000002953 6 7 0.000003431 -0.000002119 0.000005191 7 7 0.000002595 -0.000001620 -0.000002677 8 7 -0.000002360 -0.000003215 0.000004158 9 7 0.000000275 -0.000004905 -0.000005072 10 7 0.000000607 0.000000256 0.000002692 11 6 -0.000003625 0.000005088 -0.000002070 12 6 -0.000004668 -0.000003521 -0.000009864 13 6 -0.000001837 -0.000004099 0.000000785 14 6 0.000004281 0.000010338 -0.000002024 15 6 0.000004532 -0.000007834 0.000005380 16 6 -0.000001023 0.000007391 -0.000004824 17 6 -0.000004332 -0.000004665 -0.000004413 18 6 0.000002189 0.000007353 0.000003945 19 6 0.000006994 -0.000002685 0.000005560 20 6 -0.000017310 -0.000000591 -0.000016282 21 6 -0.000003309 -0.000002706 0.000003461 22 6 0.000001804 0.000013015 0.000003009 23 6 0.000002573 0.000003179 -0.000002358 24 6 -0.000001668 -0.000002305 0.000000772 25 6 -0.000000243 -0.000001641 0.000002881 26 6 0.000000746 -0.000001327 -0.000004579 27 6 -0.000000481 0.000000321 0.000003445 28 6 0.000000096 -0.000000687 0.000002226 29 6 0.000001367 0.000001655 -0.000000738 30 6 0.000001870 -0.000000672 0.000000522 31 6 0.000003588 -0.000002627 -0.000002975 32 1 -0.000000476 -0.000000510 -0.000000166 33 1 -0.000003219 0.000000875 0.000001161 34 1 -0.000000160 0.000001675 0.000004247 35 1 -0.000000219 0.000000223 -0.000000023 36 1 -0.000000125 0.000000414 -0.000002394 37 1 -0.000000968 -0.000000520 -0.000000776 38 1 -0.000001083 0.000000280 0.000000379 39 1 0.000000101 -0.000000207 -0.000000792 40 1 0.000002082 -0.000001166 0.000000557 41 1 0.000001270 -0.000000339 0.000000327 42 1 -0.000000112 -0.000000784 -0.000001285 43 1 -0.000000084 0.000001668 0.000000767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017310 RMS 0.000004224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014781 RMS 0.000001934 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= -3.69D-09 DEPred=-3.26D-09 R= 1.13D+00 Trust test= 1.13D+00 RLast= 2.35D-03 DXMaxT set to 1.34D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00038 0.00279 0.00730 0.00969 0.01127 Eigenvalues --- 0.01233 0.01467 0.01508 0.01620 0.01733 Eigenvalues --- 0.01749 0.01762 0.01948 0.02016 0.02018 Eigenvalues --- 0.02030 0.02083 0.02088 0.02127 0.02129 Eigenvalues --- 0.02135 0.02148 0.02159 0.02165 0.02213 Eigenvalues --- 0.02244 0.02340 0.02346 0.02414 0.02452 Eigenvalues --- 0.02477 0.03608 0.03804 0.04770 0.04840 Eigenvalues --- 0.05487 0.06474 0.06880 0.07018 0.07602 Eigenvalues --- 0.07932 0.08261 0.09426 0.12319 0.13151 Eigenvalues --- 0.15703 0.15810 0.15978 0.16000 0.16004 Eigenvalues --- 0.16005 0.16011 0.16012 0.16061 0.16149 Eigenvalues --- 0.16552 0.17838 0.20154 0.22035 0.22355 Eigenvalues --- 0.22870 0.22994 0.23294 0.23715 0.23849 Eigenvalues --- 0.23929 0.24100 0.24612 0.24774 0.24969 Eigenvalues --- 0.25085 0.25131 0.25271 0.25777 0.26055 Eigenvalues --- 0.26786 0.27889 0.31245 0.32885 0.33763 Eigenvalues --- 0.34393 0.34825 0.35014 0.35119 0.35328 Eigenvalues --- 0.35386 0.35399 0.35492 0.35557 0.35674 Eigenvalues --- 0.35896 0.35954 0.36212 0.37780 0.38593 Eigenvalues --- 0.38924 0.40094 0.40702 0.41276 0.41927 Eigenvalues --- 0.42642 0.43611 0.44412 0.44859 0.44927 Eigenvalues --- 0.45696 0.46085 0.46133 0.46540 0.47782 Eigenvalues --- 0.48592 0.50199 0.50383 0.50958 0.51001 Eigenvalues --- 0.52684 0.53672 0.54114 0.55061 0.55483 Eigenvalues --- 0.59022 0.64401 1.25809 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.49837112D-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: 1.91531 -0.91531 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00065351 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38082 0.00001 -0.00000 0.00001 0.00001 3.38083 R2 3.20039 -0.00000 0.00001 -0.00000 0.00000 3.20040 R3 2.56538 -0.00000 -0.00000 -0.00000 -0.00001 2.56537 R4 2.61852 0.00001 0.00000 0.00002 0.00002 2.61854 R5 1.83168 -0.00000 -0.00000 -0.00000 -0.00001 1.83167 R6 2.68137 0.00001 -0.00001 0.00000 -0.00000 2.68137 R7 2.57927 0.00000 0.00000 0.00000 0.00000 2.57927 R8 2.50307 -0.00000 -0.00000 -0.00000 -0.00001 2.50307 R9 2.57741 0.00000 0.00000 0.00000 0.00000 2.57741 R10 2.50224 -0.00000 0.00000 -0.00000 -0.00000 2.50224 R11 2.55466 0.00000 0.00000 0.00000 0.00000 2.55467 R12 2.73974 0.00000 -0.00000 -0.00000 -0.00000 2.73974 R13 2.54519 -0.00000 -0.00001 -0.00001 -0.00001 2.54518 R14 2.53666 0.00000 0.00001 0.00000 0.00001 2.53667 R15 2.19939 0.00000 0.00000 0.00000 0.00000 2.19940 R16 2.04374 -0.00000 -0.00000 -0.00000 -0.00000 2.04374 R17 2.04035 -0.00000 -0.00000 -0.00000 -0.00000 2.04035 R18 2.94791 -0.00000 -0.00001 -0.00001 -0.00002 2.94789 R19 2.05423 -0.00000 -0.00000 -0.00000 -0.00000 2.05423 R20 2.06377 -0.00000 -0.00000 -0.00000 -0.00000 2.06377 R21 2.96836 -0.00000 0.00002 -0.00000 0.00002 2.96839 R22 2.80822 0.00000 -0.00000 0.00000 0.00000 2.80822 R23 2.64854 -0.00000 -0.00000 -0.00000 -0.00000 2.64853 R24 2.64327 -0.00000 0.00000 -0.00000 -0.00000 2.64327 R25 2.62671 -0.00000 -0.00000 -0.00000 -0.00000 2.62671 R26 2.04579 -0.00000 -0.00000 -0.00000 -0.00000 2.04579 R27 2.64252 0.00000 0.00001 0.00001 0.00001 2.64253 R28 2.62392 0.00000 -0.00000 -0.00000 -0.00001 2.62392 R29 2.05900 0.00000 -0.00000 -0.00000 -0.00000 2.05900 R30 2.59121 -0.00001 -0.00000 -0.00001 -0.00001 2.59120 R31 2.61195 -0.00000 0.00001 -0.00000 0.00001 2.61195 R32 2.04862 0.00000 -0.00000 -0.00000 -0.00000 2.04862 R33 2.66233 -0.00000 -0.00000 -0.00000 -0.00001 2.66232 R34 2.04246 -0.00000 -0.00000 -0.00000 -0.00000 2.04246 R35 2.78841 0.00000 0.00001 0.00000 0.00001 2.78842 R36 2.65561 -0.00000 -0.00000 -0.00000 -0.00000 2.65561 R37 2.65709 -0.00000 0.00000 0.00000 0.00000 2.65709 R38 2.62457 0.00000 -0.00000 0.00000 0.00000 2.62458 R39 2.04820 -0.00000 -0.00001 -0.00000 -0.00001 2.04819 R40 2.65509 -0.00000 0.00000 -0.00000 0.00000 2.65509 R41 2.04837 -0.00000 -0.00000 -0.00000 -0.00000 2.04836 R42 2.65675 0.00000 0.00000 0.00000 0.00000 2.65676 R43 2.70761 -0.00000 -0.00000 -0.00000 -0.00001 2.70760 R44 2.62256 -0.00000 -0.00000 -0.00000 -0.00000 2.62255 R45 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R46 2.04696 0.00000 -0.00000 -0.00000 -0.00000 2.04696 A1 1.55061 -0.00000 0.00000 -0.00000 0.00000 1.55061 A2 1.90959 -0.00000 0.00001 -0.00000 0.00001 1.90959 A3 1.78923 0.00000 0.00000 0.00000 0.00001 1.78924 A4 1.78547 0.00000 0.00000 -0.00000 0.00000 1.78548 A5 1.91153 -0.00000 -0.00000 0.00000 -0.00000 1.91153 A6 2.11333 -0.00000 0.00001 -0.00001 -0.00000 2.11333 A7 2.25802 0.00000 -0.00000 0.00001 0.00000 2.25802 A8 1.96367 0.00000 0.00001 0.00000 0.00001 1.96368 A9 2.01093 -0.00000 -0.00001 -0.00000 -0.00001 2.01092 A10 2.15051 0.00000 0.00001 0.00000 0.00001 2.15051 A11 2.12172 0.00000 -0.00000 -0.00000 -0.00000 2.12172 A12 1.92760 0.00000 0.00000 -0.00000 -0.00000 1.92760 A13 2.21425 0.00000 0.00000 0.00001 0.00001 2.21426 A14 2.14134 -0.00000 -0.00000 -0.00001 -0.00001 2.14133 A15 1.96617 -0.00000 0.00000 -0.00000 -0.00000 1.96617 A16 1.87676 -0.00000 0.00000 -0.00000 0.00000 1.87676 A17 1.90428 0.00000 -0.00000 0.00001 0.00001 1.90428 A18 1.91814 0.00000 0.00000 0.00000 0.00001 1.91814 A19 1.88408 -0.00000 -0.00000 -0.00000 -0.00001 1.88407 A20 1.91423 -0.00000 -0.00000 -0.00000 -0.00001 1.91423 A21 1.83072 -0.00000 0.00000 -0.00001 -0.00001 1.83071 A22 1.95396 0.00000 -0.00000 0.00000 -0.00000 1.95396 A23 1.95491 0.00000 0.00000 0.00001 0.00001 1.95493 A24 1.93597 0.00000 0.00001 -0.00000 0.00001 1.93598 A25 1.92379 0.00000 0.00004 0.00001 0.00005 1.92384 A26 1.86580 -0.00000 -0.00005 -0.00000 -0.00006 1.86575 A27 2.09740 0.00000 -0.00001 0.00001 -0.00000 2.09739 A28 2.12900 -0.00000 0.00001 -0.00000 0.00000 2.12900 A29 2.05573 -0.00000 0.00000 -0.00000 0.00000 2.05573 A30 2.07358 0.00000 0.00000 0.00000 0.00000 2.07359 A31 2.13549 -0.00000 -0.00001 -0.00002 -0.00002 2.13547 A32 2.07298 0.00000 0.00001 0.00001 0.00002 2.07300 A33 2.06220 0.00000 0.00000 0.00000 0.00001 2.06221 A34 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A35 2.13225 -0.00000 -0.00001 -0.00000 -0.00001 2.13224 A36 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 A37 2.06394 -0.00000 -0.00000 -0.00001 -0.00001 2.06393 A38 2.14342 0.00000 0.00000 0.00001 0.00001 2.14343 A39 2.07239 -0.00000 0.00000 -0.00000 0.00000 2.07239 A40 2.04409 -0.00001 0.00001 -0.00001 -0.00000 2.04408 A41 2.08366 0.00000 -0.00000 0.00000 0.00000 2.08367 A42 2.15479 0.00000 -0.00000 0.00001 0.00000 2.15479 A43 2.23721 0.00000 0.00001 0.00000 0.00001 2.23722 A44 2.03571 -0.00000 -0.00001 -0.00001 -0.00002 2.03569 A45 2.01026 0.00000 0.00000 0.00001 0.00001 2.01027 A46 1.96165 -0.00000 -0.00000 -0.00000 -0.00001 1.96164 A47 2.19347 -0.00000 0.00000 -0.00000 -0.00000 2.19347 A48 2.12703 0.00000 -0.00000 0.00001 0.00001 2.12703 A49 1.95353 0.00000 -0.00000 0.00000 0.00000 1.95353 A50 2.09846 -0.00000 -0.00002 -0.00000 -0.00003 2.09844 A51 2.23117 -0.00000 0.00002 -0.00000 0.00002 2.23120 A52 1.99528 -0.00000 -0.00001 -0.00000 -0.00001 1.99527 A53 2.10046 0.00000 -0.00001 0.00000 -0.00001 2.10045 A54 2.18741 0.00000 0.00002 -0.00000 0.00002 2.18743 A55 2.12201 0.00000 0.00002 0.00000 0.00002 2.12203 A56 2.08334 -0.00000 -0.00001 -0.00000 -0.00001 2.08333 A57 2.07784 0.00000 -0.00001 0.00000 -0.00001 2.07783 A58 2.10638 -0.00000 0.00000 -0.00000 0.00000 2.10639 A59 2.10831 0.00000 0.00001 0.00000 0.00001 2.10833 A60 2.06848 -0.00000 -0.00002 -0.00000 -0.00002 2.06846 A61 2.09065 -0.00000 0.00000 -0.00000 0.00000 2.09066 A62 2.09814 -0.00000 -0.00000 -0.00000 -0.00000 2.09814 A63 2.09438 0.00000 0.00000 0.00000 0.00000 2.09439 A64 2.09426 -0.00000 -0.00000 0.00000 -0.00000 2.09426 A65 2.09393 -0.00000 -0.00000 -0.00000 -0.00000 2.09393 A66 2.09499 0.00000 0.00000 0.00000 0.00001 2.09500 A67 2.09017 -0.00000 -0.00000 -0.00000 -0.00000 2.09017 A68 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A69 2.09935 0.00000 -0.00000 0.00000 -0.00000 2.09935 A70 2.10706 0.00000 0.00001 0.00000 0.00001 2.10706 A71 2.08036 -0.00000 -0.00000 -0.00000 -0.00000 2.08035 A72 2.09577 -0.00000 -0.00000 0.00000 -0.00000 2.09577 A73 3.14192 0.00000 -0.00000 0.00000 -0.00000 3.14192 A74 3.14140 -0.00000 0.00001 -0.00001 0.00000 3.14140 D1 -0.00676 -0.00000 0.00003 -0.00003 -0.00000 -0.00676 D2 3.08628 -0.00000 0.00003 -0.00003 0.00000 3.08629 D3 0.00160 0.00000 -0.00000 0.00003 0.00003 0.00163 D4 3.13747 0.00000 0.00009 0.00001 0.00010 3.13757 D5 -2.91177 -0.00000 0.00001 -0.00011 -0.00010 -2.91188 D6 -0.81089 -0.00000 0.00003 -0.00012 -0.00010 -0.81099 D7 1.28470 -0.00000 -0.00004 -0.00012 -0.00016 1.28454 D8 0.00204 0.00000 -0.00004 0.00007 0.00003 0.00206 D9 3.13620 0.00000 -0.00002 0.00003 0.00001 3.13621 D10 -0.00399 -0.00000 0.00007 -0.00011 -0.00004 -0.00403 D11 3.13782 -0.00000 0.00001 -0.00001 -0.00000 3.13782 D12 -0.00318 -0.00000 0.00004 -0.00006 -0.00002 -0.00320 D13 -3.12084 -0.00000 0.00003 -0.00006 -0.00003 -3.12088 D14 0.00070 -0.00000 0.00000 -0.00001 -0.00001 0.00069 D15 -3.13360 0.00000 -0.00002 0.00003 0.00001 -3.13359 D16 0.00476 0.00000 -0.00007 0.00011 0.00004 0.00480 D17 -3.13705 0.00000 -0.00002 0.00002 0.00000 -3.13704 D18 3.11984 0.00000 -0.00006 0.00011 0.00005 3.11989 D19 -0.02197 0.00000 -0.00000 0.00002 0.00002 -0.02195 D20 1.78820 0.00000 -0.00011 0.00010 -0.00000 1.78820 D21 -0.32787 0.00000 -0.00011 0.00010 -0.00001 -0.32788 D22 -2.40290 0.00000 -0.00011 0.00010 -0.00001 -2.40291 D23 -1.32421 0.00000 -0.00012 0.00010 -0.00002 -1.32422 D24 2.84291 0.00000 -0.00013 0.00010 -0.00003 2.84288 D25 0.76788 0.00000 -0.00012 0.00010 -0.00003 0.76785 D26 0.01026 0.00000 -0.00005 0.00002 -0.00002 0.01024 D27 -3.08489 0.00000 -0.00005 0.00002 -0.00003 -3.08492 D28 -0.00921 0.00000 0.00004 0.00000 0.00005 -0.00917 D29 3.14067 -0.00000 0.00001 -0.00001 0.00000 3.14067 D30 1.13014 0.00000 0.00010 -0.00014 -0.00005 1.13010 D31 -0.98263 0.00000 0.00009 -0.00014 -0.00005 -0.98268 D32 -3.04564 0.00000 0.00012 -0.00013 -0.00001 -3.04565 D33 -3.06072 -0.00000 0.00011 -0.00015 -0.00004 -3.06076 D34 1.10969 -0.00000 0.00010 -0.00014 -0.00004 1.10966 D35 -0.95331 0.00000 0.00013 -0.00014 -0.00001 -0.95332 D36 -0.97357 -0.00000 0.00010 -0.00015 -0.00005 -0.97362 D37 -3.08634 -0.00000 0.00009 -0.00014 -0.00005 -3.08639 D38 1.13384 -0.00000 0.00013 -0.00014 -0.00001 1.13382 D39 -0.03748 0.00000 0.00004 -0.00001 0.00003 -0.03746 D40 -3.12854 0.00000 0.00003 0.00001 0.00004 -3.12850 D41 2.00094 -0.00000 0.00005 -0.00003 0.00002 2.00096 D42 -1.09012 -0.00000 0.00004 -0.00001 0.00003 -1.09009 D43 -2.18439 -0.00000 0.00007 -0.00002 0.00005 -2.18434 D44 1.00774 -0.00000 0.00006 -0.00000 0.00006 1.00780 D45 0.12697 0.00000 -0.00010 0.00005 -0.00005 0.12692 D46 -3.01608 0.00000 -0.00004 0.00004 0.00000 -3.01608 D47 -1.90426 0.00000 -0.00013 0.00005 -0.00007 -1.90433 D48 1.23588 0.00000 -0.00007 0.00005 -0.00002 1.23586 D49 2.27329 0.00000 -0.00013 0.00005 -0.00008 2.27321 D50 -0.86977 0.00000 -0.00007 0.00005 -0.00003 -0.86979 D51 -3.11223 0.00000 -0.00000 0.00002 0.00002 -3.11221 D52 -0.02237 0.00000 -0.00000 0.00004 0.00003 -0.02234 D53 -0.01908 0.00000 0.00001 0.00000 0.00001 -0.01907 D54 3.07077 0.00000 0.00001 0.00002 0.00003 3.07080 D55 0.04823 -0.00000 0.00001 0.00000 0.00001 0.04825 D56 -3.13241 -0.00000 0.00001 -0.00004 -0.00003 -3.13245 D57 -3.04398 -0.00000 -0.00000 0.00002 0.00002 -3.04396 D58 0.05856 -0.00000 -0.00000 -0.00002 -0.00002 0.05854 D59 -3.14064 -0.00000 0.00000 -0.00000 0.00000 -3.14064 D60 -0.04575 -0.00000 -0.00002 0.00001 -0.00001 -0.04576 D61 0.05081 -0.00000 0.00000 -0.00001 -0.00001 0.05080 D62 -3.13749 -0.00000 -0.00002 -0.00000 -0.00002 -3.13751 D63 -3.11544 0.00000 -0.00000 0.00001 0.00001 -3.11544 D64 0.07358 -0.00000 0.00001 -0.00001 0.00001 0.07359 D65 0.07352 0.00000 0.00002 -0.00000 0.00001 0.07354 D66 -3.02064 -0.00000 0.00003 -0.00002 0.00002 -3.02062 D67 -0.03436 -0.00000 -0.00001 -0.00002 -0.00002 -0.03439 D68 3.05752 -0.00000 -0.00003 -0.00000 -0.00003 3.05749 D69 3.07033 0.00000 -0.00000 -0.00002 -0.00002 3.07031 D70 -0.03138 0.00000 -0.00000 0.00003 0.00003 -0.03135 D71 0.06490 -0.00000 0.00013 -0.00001 0.00012 0.06502 D72 -3.12955 -0.00000 0.00013 -0.00001 0.00013 -3.12943 D73 -3.07525 -0.00000 0.00007 -0.00000 0.00007 -3.07518 D74 0.01348 -0.00000 0.00008 -0.00000 0.00007 0.01355 D75 0.00390 -0.00000 -0.00002 -0.00002 -0.00005 0.00385 D76 3.13672 -0.00000 0.00001 -0.00001 -0.00000 3.13672 D77 -3.13143 -0.00000 -0.00012 -0.00001 -0.00013 -3.13156 D78 0.00139 0.00000 -0.00009 0.00000 -0.00009 0.00131 D79 -3.09093 -0.00000 -0.00102 -0.00006 -0.00108 -3.09201 D80 0.05077 -0.00000 -0.00099 -0.00006 -0.00105 0.04972 D81 0.05992 -0.00000 -0.00106 -0.00007 -0.00113 0.05879 D82 -3.08156 -0.00000 -0.00103 -0.00007 -0.00110 -3.08266 D83 -3.13940 -0.00000 -0.00000 -0.00001 -0.00001 -3.13941 D84 0.00648 -0.00000 -0.00008 -0.00001 -0.00009 0.00640 D85 0.00208 -0.00000 -0.00003 -0.00000 -0.00003 0.00205 D86 -3.13522 -0.00000 -0.00011 -0.00000 -0.00012 -3.13533 D87 3.13955 0.00000 0.00000 0.00001 0.00001 3.13956 D88 -0.00088 0.00000 -0.00001 0.00000 -0.00001 -0.00089 D89 -0.00194 0.00000 0.00003 0.00000 0.00003 -0.00190 D90 3.14082 0.00000 0.00002 -0.00000 0.00002 3.14084 D91 -0.00069 -0.00000 0.00001 -0.00000 0.00001 -0.00067 D92 -3.14088 -0.00000 -0.00001 -0.00000 -0.00001 -3.14089 D93 3.13671 0.00000 0.00009 0.00000 0.00009 3.13680 D94 -0.00348 0.00000 0.00006 0.00000 0.00007 -0.00342 D95 -0.00088 0.00000 0.00001 0.00000 0.00001 -0.00087 D96 3.14109 0.00000 -0.00000 0.00000 -0.00000 3.14108 D97 3.13931 0.00000 0.00003 0.00000 0.00004 3.13935 D98 -0.00190 0.00000 0.00002 0.00000 0.00002 -0.00188 D99 0.00103 -0.00000 -0.00001 -0.00000 -0.00001 0.00102 D100 -3.14107 0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D101 -3.14094 -0.00000 0.00000 -0.00000 0.00000 -3.14094 D102 0.00015 -0.00000 0.00001 -0.00000 0.00001 0.00016 D103 0.00040 0.00000 -0.00001 0.00000 -0.00001 0.00039 D104 3.14082 0.00000 -0.00000 0.00000 0.00000 3.14082 D105 -3.14069 -0.00000 -0.00002 -0.00000 -0.00002 -3.14071 D106 -0.00027 -0.00000 -0.00001 0.00000 -0.00001 -0.00028 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.004120 0.000006 NO RMS Displacement 0.000654 0.000004 NO Predicted change in Energy=-3.186992D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176435 5.333979 7.729544 2 9 0 -0.350757 7.449045 1.368347 3 9 0 2.902986 10.173619 4.808681 4 8 0 2.671266 5.922659 5.014257 5 1 0 1.723015 5.726881 4.969582 6 7 0 5.256423 6.049886 1.667088 7 7 0 4.959773 8.130217 2.527605 8 7 0 4.757080 7.180388 3.485196 9 7 0 1.853949 7.720733 8.754281 10 7 0 -0.051656 9.151994 15.999120 11 6 0 5.255234 7.399525 1.463599 12 6 0 4.935686 5.952521 2.948542 13 6 0 4.377632 7.547713 4.835393 14 6 0 2.858953 7.325556 5.114173 15 6 0 1.977629 8.111215 4.078110 16 6 0 1.169518 7.414571 3.169282 17 6 0 0.428297 8.137107 2.241587 18 6 0 0.421282 9.535302 2.220663 19 6 0 1.247578 10.223232 3.099280 20 6 0 2.010948 9.506441 3.984531 21 6 0 2.503300 7.840398 6.462056 22 6 0 2.170199 7.117748 7.592215 23 6 0 1.759822 5.492603 9.363398 24 6 0 1.630264 6.842669 9.744668 25 6 0 1.271451 7.317368 11.094933 26 6 0 1.089296 6.424504 12.164723 27 6 0 0.749136 6.891547 13.427700 28 6 0 0.585550 8.270573 13.641205 29 6 0 0.767229 9.172709 12.578338 30 6 0 1.106877 8.695484 11.320214 31 6 0 0.234047 8.756737 14.942362 32 1 0 5.484034 7.855042 0.509767 33 1 0 4.822874 5.043953 3.520859 34 1 0 1.137787 6.333056 3.133095 35 1 0 -0.268733 10.037562 1.543324 36 1 0 2.503003 8.917316 6.586482 37 1 0 1.620933 4.614006 9.977367 38 1 0 1.214699 5.357134 12.024223 39 1 0 0.611131 6.196063 14.247577 40 1 0 0.641338 10.236714 12.743821 41 1 0 1.247413 9.385860 10.497439 42 1 0 4.629515 8.596251 4.972511 43 1 0 4.942565 6.938119 5.543862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164149 0.000000 3 F 5.699249 5.463153 0.000000 4 O 2.822089 4.975453 4.262231 0.000000 5 H 2.824421 4.498363 4.603444 0.969280 0.000000 6 N 6.837560 5.786826 5.693280 4.231166 4.847244 7 N 6.528866 5.478102 3.689061 4.036584 4.713372 8 N 5.299382 5.535633 3.761477 2.875853 3.677178 9 N 2.617380 7.712753 4.762865 4.229522 4.279782 10 N 9.376968 14.732584 11.618931 11.769033 11.684673 11 C 7.280629 5.607019 4.941481 4.633055 5.250355 12 C 5.554641 5.716912 5.040799 3.065235 3.802206 13 C 4.256994 5.864112 3.011756 2.363150 3.221867 14 C 3.357436 4.934440 2.864738 1.418918 1.966475 15 C 4.591899 3.633547 2.375611 2.479371 2.558241 16 C 5.112606 2.357073 3.647586 2.808020 2.528979 17 C 6.405560 1.357536 4.106268 4.197903 3.863605 18 C 7.146989 2.382217 3.641996 5.090950 4.873924 19 C 6.797567 3.639631 2.380103 4.918226 4.892979 20 C 5.609095 4.081047 1.385670 3.786798 3.916414 21 C 2.827633 5.851894 2.887441 2.408746 2.702457 22 C 1.789058 6.723207 4.198022 2.885338 3.002114 23 C 1.693578 8.497238 6.630550 4.464382 4.400211 24 C 2.575882 8.628724 6.089254 4.930201 4.904592 25 C 4.009822 9.861814 7.094861 6.393694 6.344563 26 C 4.694883 10.940071 8.453206 7.340547 7.256606 27 C 6.077185 12.122234 9.470932 8.684431 8.593290 28 C 6.789862 12.335907 9.327678 9.180803 9.108306 29 C 6.342910 11.396701 8.119782 8.450059 8.407165 30 C 5.033546 10.134987 6.914547 7.064062 7.037241 31 C 8.216622 13.649392 10.574606 10.608454 10.528693 32 H 8.331936 5.911581 5.524334 5.651212 6.210015 33 H 4.980039 6.097887 5.626538 2.762568 3.489171 34 H 4.817084 2.564279 4.546805 2.461453 2.020551 35 H 8.146893 2.595721 4.554214 6.133791 5.855619 36 H 3.775386 6.126067 2.213337 3.386469 3.660822 37 H 2.424798 9.275787 7.698589 5.239106 5.130966 38 H 4.401106 10.971528 8.838150 7.181993 7.082588 39 H 6.758558 12.975737 10.496014 9.464307 9.356153 40 H 7.178879 11.754010 8.251393 9.081731 9.052481 41 H 4.994203 9.468142 5.976911 6.639759 6.646166 42 H 4.925571 6.253734 2.344319 3.314298 4.084242 43 H 3.873234 6.761304 3.894719 2.543706 3.487462 6 7 8 9 10 6 N 0.000000 7 N 2.270741 0.000000 8 N 2.198384 1.363906 0.000000 9 N 8.037217 6.970316 6.040149 0.000000 10 N 15.595061 14.409725 13.550258 7.626765 0.000000 11 C 1.364893 1.324129 2.093569 8.051457 15.572913 12 C 1.324567 2.218136 1.351871 6.806635 14.332753 13 C 3.613020 2.450323 1.449807 4.664397 12.116977 14 C 4.388348 3.428011 2.505500 3.796917 11.414447 15 C 4.562082 3.361192 2.990541 4.694075 12.137203 16 C 4.563085 3.910234 3.609050 5.635103 13.004409 17 C 5.291251 4.540498 4.604372 6.679898 13.803263 18 C 5.986080 4.760921 5.093507 6.930610 13.791899 19 C 5.961445 4.299757 4.660948 6.213632 13.009283 20 C 5.277444 3.565416 3.633332 5.095480 12.195505 21 C 5.811827 4.647382 3.791680 2.385429 9.960105 22 C 6.765518 5.870016 4.854223 1.346849 8.930333 23 C 8.471716 7.995296 6.810685 2.311806 7.791367 24 C 8.889591 8.051671 7.005142 1.342348 6.876047 25 C 10.313621 9.362882 8.371170 2.445539 5.400696 26 C 11.300691 10.524451 9.452946 3.727736 4.841857 27 C 12.622837 11.750567 10.723825 4.873295 3.516119 28 C 13.043312 11.944272 11.033344 5.078699 2.596671 29 C 12.204928 10.939902 10.127857 4.232329 3.517493 30 C 10.835164 9.616357 8.775364 2.844692 4.841772 31 C 14.449367 13.298541 12.418106 6.479948 1.163870 32 H 2.156336 2.102913 3.136367 9.009305 16.499880 33 H 2.153215 3.245045 2.137745 6.585467 14.012282 34 H 4.380927 4.266612 3.733796 5.834061 13.224818 35 H 6.814999 5.651906 6.098615 7.865836 14.484523 36 H 6.324864 4.809337 4.209009 2.559772 9.755979 37 H 9.183641 8.888787 7.653105 3.346937 7.723497 38 H 11.139375 10.578342 9.422722 4.085066 5.639542 39 H 13.411518 12.649481 11.575259 5.834854 3.499246 40 H 12.709152 11.289698 10.583128 4.870012 3.500547 41 H 10.255534 8.881245 8.145761 2.485786 5.657806 42 H 4.219337 2.510742 2.057437 4.772010 11.992011 43 H 3.989591 3.243331 2.081154 4.523143 11.796437 11 12 13 14 15 11 C 0.000000 12 C 2.097853 0.000000 13 C 3.487282 2.533036 0.000000 14 C 4.367417 3.299698 1.559955 0.000000 15 C 4.252631 3.832230 2.578958 1.570802 0.000000 16 C 4.427489 4.046027 3.617409 2.577734 1.401543 17 C 4.944554 5.058533 4.761561 3.849475 2.402898 18 C 5.338706 5.809128 5.141986 4.381508 2.810756 19 C 5.168179 5.644806 4.468750 3.879800 2.439610 20 C 4.617313 4.717808 3.187753 2.598357 1.398757 21 C 5.722943 4.671762 2.498963 1.486048 2.456190 22 C 6.867079 5.528957 3.557766 2.580360 3.656911 23 C 8.846529 7.172727 5.619541 4.756440 5.902444 24 C 9.056853 7.609566 5.669753 4.815011 5.817194 25 C 10.423046 9.036211 6.991657 6.187869 7.096808 26 C 11.524745 9.997773 8.111339 7.324877 8.308275 27 C 12.794634 11.323503 9.350095 8.588039 9.508502 28 C 13.071295 11.774128 9.614819 8.875341 9.665198 29 C 12.117087 10.976275 8.696483 7.968754 8.651342 30 C 10.772244 9.605651 7.353103 6.592528 7.317626 31 C 14.447539 13.184109 10.990080 10.272862 11.022193 32 H 1.081499 3.141321 4.475446 5.326534 5.009349 33 H 3.157210 1.079708 2.862701 3.406076 4.220669 34 H 4.569239 3.821375 3.856139 2.805734 2.181797 35 H 6.122075 6.763740 6.214963 5.467024 3.896421 36 H 6.010191 5.286072 2.907982 2.197292 2.686586 37 H 9.667031 7.885656 6.530384 5.704020 6.867236 38 H 11.490172 9.826912 8.153653 7.370688 8.444391 39 H 13.654527 12.100796 10.227546 9.473516 10.438064 40 H 12.513236 11.521425 9.150621 8.461925 9.022082 41 H 10.080596 9.076179 6.725758 5.985103 6.585265 42 H 3.759806 3.343576 1.087050 2.183947 2.840372 43 H 4.118155 2.776173 1.092100 2.162448 3.509334 16 17 18 19 20 16 C 0.000000 17 C 1.389995 0.000000 18 C 2.440745 1.398369 0.000000 19 C 2.810617 2.399744 1.388517 0.000000 20 C 2.397614 2.723548 2.374679 1.371202 0.000000 21 C 3.578080 4.712327 5.019652 4.308479 3.025927 22 C 4.544426 5.718614 6.144661 5.539110 4.329735 23 C 6.512257 7.712753 8.315875 7.866411 6.716113 24 C 6.616272 7.708211 8.082237 7.465644 6.357655 25 C 7.926902 8.931104 9.186658 8.507355 7.476411 26 C 9.050117 10.091509 10.440672 9.830445 8.789955 27 C 10.280341 11.259817 11.519314 10.863923 9.879437 28 C 10.523066 11.401484 11.491532 10.741664 9.839232 29 C 9.580356 10.394026 10.369792 9.549182 8.689749 30 C 8.251203 9.121060 9.163906 8.362869 7.435540 31 C 11.886207 12.717364 12.746876 11.976496 11.126252 32 H 5.087444 5.351564 5.601954 5.501042 5.182994 33 H 4.369261 5.524169 6.421583 6.307567 5.294876 34 H 1.082585 2.133721 3.405920 3.891872 3.399665 35 H 3.404759 2.141296 1.089575 2.180521 3.382089 36 H 3.964048 4.877626 4.876047 3.929642 2.712809 37 H 7.375429 8.583526 9.264166 8.883180 7.746103 38 H 9.090933 10.200326 10.686271 10.165363 9.082258 39 H 11.159085 12.163259 12.483318 11.870454 10.874199 40 H 9.995762 10.712174 10.548804 9.663586 8.895746 41 H 7.589066 8.389841 8.319246 7.445398 6.558620 42 H 4.076711 5.031798 5.115047 4.194468 2.943033 43 H 4.483471 5.720245 6.183123 5.515513 4.197876 21 22 23 24 25 21 C 0.000000 22 C 1.382187 0.000000 23 C 3.805613 2.438564 0.000000 24 C 3.540226 2.236124 1.408839 0.000000 25 C 4.822299 3.621689 2.562516 1.475569 0.000000 26 C 6.043556 4.749396 3.027451 2.514791 1.405288 27 C 7.245523 6.010280 4.415549 3.787282 2.428155 28 C 7.443319 6.358490 5.234087 4.279409 2.804025 29 C 6.495991 5.572487 4.986407 3.768767 2.428378 30 C 5.126683 4.185437 3.809713 2.487812 1.406073 31 C 8.826368 7.775578 6.641339 5.712189 4.236826 32 H 6.656931 7.854055 9.891292 10.057824 11.405293 33 H 4.674523 5.283299 6.612022 7.222460 8.668773 34 H 3.901113 4.643853 6.317434 6.649446 8.023566 35 H 6.058516 7.145824 9.269587 9.004198 10.050118 36 H 1.084082 2.088230 4.471268 3.878140 4.939908 37 H 4.852379 3.501337 1.080823 2.240797 2.946058 38 H 6.226138 4.863685 2.719467 2.752432 2.170096 39 H 8.179149 6.897393 5.066512 4.661858 3.410646 40 H 6.976375 6.213245 5.931682 4.635994 3.411518 41 H 4.500002 3.799499 4.087305 2.679750 2.153192 42 H 2.703858 3.885493 6.094888 5.902883 7.099027 43 H 2.758116 3.451670 5.177666 5.350441 6.665981 26 27 28 29 30 26 C 0.000000 27 C 1.388866 0.000000 28 C 2.416967 1.405012 0.000000 29 C 2.797755 2.434223 1.405895 0.000000 30 C 2.422984 2.797081 2.416470 1.387796 0.000000 31 C 3.726397 2.457326 1.432801 2.458846 3.726330 32 H 12.537869 13.792048 14.021500 13.024397 11.693230 33 H 9.516402 10.869887 11.436232 10.748619 9.379353 34 H 9.032221 10.317066 10.699501 9.869831 8.521206 35 H 11.300997 12.335796 12.256051 11.117227 9.963989 36 H 6.271320 7.347248 7.339211 6.243435 4.940304 37 H 2.888783 4.225165 5.278845 5.317483 4.327350 38 H 1.083857 2.130943 3.390957 3.881479 3.413478 39 H 2.149211 1.083947 2.161465 3.416305 3.881020 40 H 3.881876 3.416058 2.161971 1.084131 2.149133 41 H 3.402126 3.880245 3.400763 2.146194 1.083203 42 H 8.305272 9.457990 9.571101 8.549746 7.260314 43 H 7.677713 8.929833 9.291177 8.480016 7.153117 31 32 33 34 35 31 C 0.000000 32 H 15.384252 0.000000 33 H 12.856625 4.172054 0.000000 34 H 12.089241 5.299826 3.923265 0.000000 35 H 13.469503 6.239067 7.400759 4.269547 0.000000 36 H 8.659947 6.851382 5.457361 4.524168 5.862671 37 H 6.613383 10.726756 7.219679 7.073374 10.203865 38 H 4.586340 12.531938 9.242522 8.944859 11.573946 39 H 2.679919 14.670542 11.581391 11.127796 13.301478 40 H 2.681380 13.371468 11.380380 10.385137 11.239174 41 H 4.602178 10.956549 8.961515 7.972778 9.104921 42 H 10.896963 4.603877 3.842330 4.549469 6.150572 43 H 10.668145 5.145488 2.773938 4.544693 7.264191 36 37 38 39 40 36 H 0.000000 37 H 5.549290 0.000000 38 H 6.625983 2.215149 0.000000 39 H 8.347261 4.664472 2.451816 0.000000 40 H 6.566539 6.342532 4.965568 4.311502 0.000000 41 H 4.134202 4.814621 4.308453 4.964191 2.477400 42 H 2.688873 7.068126 8.478177 10.389184 8.887628 43 H 3.309946 6.007553 7.641438 9.750211 9.012253 41 42 43 41 H 0.000000 42 H 6.525866 0.000000 43 H 6.647068 1.781528 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): 0.3099466 0.0578112 0.0546226 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 2787.7234617566 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67606.chk" B after Tr= 0.000934 -0.000501 0.000271 Rot= 1.000000 0.000008 -0.000002 -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= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 2904 2756. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1966 1850. Error on total polarization charges = 0.01037 SCF Done: E(RB3LYP) = -1754.75193614 A.U. after 7 cycles NFock= 7 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 -0.000003348 -0.000005297 0.000001725 2 9 0.000001305 0.000004135 0.000001792 3 9 0.000006852 0.000002751 0.000008122 4 8 -0.000000965 -0.000005913 -0.000004233 5 1 -0.000002358 0.000000643 0.000001900 6 7 -0.000000930 -0.000003155 0.000000319 7 7 0.000003651 -0.000000131 -0.000001374 8 7 -0.000004163 -0.000002757 0.000000339 9 7 0.000000272 -0.000003457 -0.000003417 10 7 0.000001321 -0.000000755 0.000000081 11 6 -0.000002239 0.000003542 0.000001898 12 6 0.000000461 -0.000001286 -0.000005655 13 6 -0.000002620 -0.000002637 0.000002481 14 6 -0.000001197 0.000011220 -0.000002439 15 6 0.000006730 -0.000008848 0.000006522 16 6 -0.000000995 0.000005059 -0.000002802 17 6 -0.000003093 0.000000347 -0.000003289 18 6 0.000001103 0.000001551 0.000002166 19 6 0.000003908 -0.000000189 0.000004155 20 6 -0.000008648 0.000000627 -0.000012422 21 6 -0.000000802 -0.000003691 0.000000700 22 6 0.000002253 0.000009636 0.000003274 23 6 0.000002222 0.000000491 -0.000004242 24 6 -0.000002213 0.000000612 0.000003459 25 6 0.000000562 -0.000000436 0.000000556 26 6 0.000000542 -0.000000412 -0.000003321 27 6 -0.000000226 0.000001907 0.000001436 28 6 0.000000723 -0.000001841 -0.000000055 29 6 0.000001343 -0.000000034 0.000000271 30 6 0.000001608 -0.000001318 -0.000000057 31 6 0.000002144 -0.000000341 0.000001684 32 1 -0.000000495 -0.000000919 -0.000000680 33 1 -0.000002945 0.000000037 0.000000403 34 1 -0.000001067 0.000000829 0.000002085 35 1 -0.000000515 0.000001457 -0.000000150 36 1 -0.000000583 0.000000962 -0.000001058 37 1 -0.000001268 -0.000001034 -0.000000153 38 1 -0.000000752 -0.000001011 -0.000000248 39 1 0.000000002 -0.000000772 -0.000000008 40 1 0.000001857 -0.000000374 0.000000869 41 1 0.000001303 -0.000000033 0.000000103 42 1 -0.000000185 0.000000375 -0.000001402 43 1 0.000001447 0.000000462 0.000000668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012422 RMS 0.000003128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009616 RMS 0.000001412 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= -4.37D-09 DEPred=-3.19D-09 R= 1.37D+00 Trust test= 1.37D+00 RLast= 2.24D-03 DXMaxT set to 1.34D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00040 0.00283 0.00608 0.00909 0.01115 Eigenvalues --- 0.01238 0.01465 0.01504 0.01609 0.01733 Eigenvalues --- 0.01750 0.01764 0.01949 0.02016 0.02018 Eigenvalues --- 0.02040 0.02083 0.02088 0.02104 0.02127 Eigenvalues --- 0.02129 0.02156 0.02159 0.02165 0.02219 Eigenvalues --- 0.02243 0.02338 0.02349 0.02413 0.02450 Eigenvalues --- 0.02489 0.03725 0.03956 0.04741 0.04878 Eigenvalues --- 0.05484 0.06474 0.06859 0.07031 0.07660 Eigenvalues --- 0.07945 0.08261 0.09456 0.12321 0.13019 Eigenvalues --- 0.15493 0.15780 0.15919 0.15980 0.16000 Eigenvalues --- 0.16005 0.16008 0.16012 0.16047 0.16112 Eigenvalues --- 0.16421 0.17967 0.20374 0.21736 0.22038 Eigenvalues --- 0.22643 0.23041 0.23274 0.23748 0.23880 Eigenvalues --- 0.23939 0.24030 0.24177 0.24811 0.24967 Eigenvalues --- 0.25053 0.25154 0.25419 0.25768 0.25818 Eigenvalues --- 0.26569 0.27936 0.31257 0.32955 0.33607 Eigenvalues --- 0.34411 0.34716 0.35019 0.35141 0.35309 Eigenvalues --- 0.35383 0.35398 0.35513 0.35575 0.35728 Eigenvalues --- 0.35920 0.35956 0.36267 0.37731 0.38680 Eigenvalues --- 0.38980 0.39695 0.40885 0.41292 0.41914 Eigenvalues --- 0.42583 0.43356 0.44685 0.44799 0.45184 Eigenvalues --- 0.45708 0.45990 0.46127 0.46524 0.47845 Eigenvalues --- 0.48201 0.49853 0.50533 0.50651 0.51083 Eigenvalues --- 0.52627 0.53358 0.53984 0.54800 0.56335 Eigenvalues --- 0.58835 0.64394 1.26063 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.77251556D-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: 1.59310 -0.59310 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00035259 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38083 0.00000 0.00001 0.00002 0.00002 3.38085 R2 3.20040 -0.00000 0.00000 -0.00001 -0.00000 3.20040 R3 2.56537 -0.00000 -0.00000 -0.00000 -0.00001 2.56536 R4 2.61854 0.00001 0.00001 0.00002 0.00003 2.61857 R5 1.83167 0.00000 -0.00001 0.00000 -0.00000 1.83167 R6 2.68137 0.00001 -0.00000 0.00001 0.00001 2.68138 R7 2.57927 0.00000 0.00000 0.00000 0.00001 2.57928 R8 2.50307 -0.00000 -0.00000 -0.00000 -0.00001 2.50306 R9 2.57741 0.00000 0.00000 0.00000 0.00000 2.57741 R10 2.50224 -0.00000 -0.00000 -0.00000 -0.00000 2.50224 R11 2.55467 0.00000 0.00000 0.00000 0.00000 2.55467 R12 2.73974 0.00000 -0.00000 0.00000 0.00000 2.73974 R13 2.54518 -0.00000 -0.00001 -0.00001 -0.00001 2.54516 R14 2.53667 0.00000 0.00000 -0.00000 0.00000 2.53667 R15 2.19940 -0.00000 0.00000 0.00000 0.00000 2.19940 R16 2.04374 0.00000 -0.00000 -0.00000 -0.00000 2.04374 R17 2.04035 0.00000 -0.00000 -0.00000 -0.00000 2.04035 R18 2.94789 -0.00000 -0.00001 -0.00001 -0.00002 2.94787 R19 2.05423 0.00000 -0.00000 0.00000 -0.00000 2.05422 R20 2.06377 0.00000 -0.00000 0.00000 -0.00000 2.06377 R21 2.96839 -0.00001 0.00001 -0.00002 -0.00000 2.96838 R22 2.80822 0.00000 0.00000 0.00000 0.00001 2.80823 R23 2.64853 0.00000 -0.00000 -0.00000 -0.00000 2.64853 R24 2.64327 0.00000 -0.00000 0.00000 0.00000 2.64327 R25 2.62671 0.00000 -0.00000 0.00000 -0.00000 2.62671 R26 2.04579 0.00000 -0.00000 -0.00000 -0.00000 2.04579 R27 2.64253 -0.00000 0.00001 0.00000 0.00001 2.64254 R28 2.62392 0.00000 -0.00000 0.00000 -0.00000 2.62391 R29 2.05900 0.00000 -0.00000 0.00000 -0.00000 2.05900 R30 2.59120 -0.00000 -0.00001 -0.00001 -0.00002 2.59118 R31 2.61195 -0.00000 0.00000 -0.00000 -0.00000 2.61195 R32 2.04862 0.00000 -0.00000 0.00000 -0.00000 2.04862 R33 2.66232 0.00000 -0.00000 0.00000 -0.00000 2.66232 R34 2.04246 0.00000 -0.00000 0.00000 0.00000 2.04246 R35 2.78842 -0.00000 0.00001 -0.00000 0.00001 2.78843 R36 2.65561 -0.00000 -0.00000 -0.00000 -0.00000 2.65561 R37 2.65709 -0.00000 0.00000 0.00000 0.00000 2.65709 R38 2.62458 0.00000 0.00000 0.00000 0.00000 2.62458 R39 2.04819 0.00000 -0.00001 0.00000 -0.00000 2.04819 R40 2.65509 -0.00000 0.00000 -0.00000 -0.00000 2.65509 R41 2.04836 0.00000 -0.00000 -0.00000 -0.00000 2.04836 R42 2.65676 0.00000 0.00000 0.00000 0.00000 2.65676 R43 2.70760 0.00000 -0.00000 -0.00000 -0.00001 2.70760 R44 2.62255 0.00000 -0.00000 -0.00000 -0.00000 2.62255 R45 2.04871 0.00000 -0.00000 -0.00000 -0.00000 2.04871 R46 2.04696 0.00000 -0.00000 0.00000 -0.00000 2.04696 A1 1.55061 -0.00000 0.00000 -0.00000 -0.00000 1.55060 A2 1.90959 -0.00000 0.00000 -0.00000 0.00000 1.90960 A3 1.78924 -0.00000 0.00000 -0.00000 0.00000 1.78924 A4 1.78548 0.00000 0.00000 -0.00000 0.00000 1.78548 A5 1.91153 -0.00000 -0.00000 -0.00000 -0.00000 1.91153 A6 2.11333 -0.00000 -0.00000 -0.00001 -0.00001 2.11332 A7 2.25802 0.00000 0.00000 0.00002 0.00002 2.25804 A8 1.96368 0.00000 0.00001 0.00000 0.00001 1.96369 A9 2.01092 0.00000 -0.00000 0.00000 -0.00000 2.01092 A10 2.15051 -0.00000 0.00000 -0.00000 0.00000 2.15051 A11 2.12172 0.00000 -0.00000 0.00000 -0.00000 2.12172 A12 1.92760 0.00000 -0.00000 0.00000 0.00000 1.92760 A13 2.21426 0.00000 0.00001 0.00001 0.00001 2.21427 A14 2.14133 -0.00000 -0.00001 -0.00001 -0.00002 2.14131 A15 1.96617 0.00000 -0.00000 -0.00000 -0.00000 1.96616 A16 1.87676 -0.00000 0.00000 -0.00002 -0.00002 1.87674 A17 1.90428 0.00000 0.00000 0.00002 0.00002 1.90430 A18 1.91814 0.00000 0.00000 -0.00000 -0.00000 1.91814 A19 1.88407 0.00000 -0.00001 0.00001 0.00000 1.88408 A20 1.91423 -0.00000 -0.00000 -0.00000 -0.00001 1.91422 A21 1.83071 0.00000 -0.00001 -0.00000 -0.00001 1.83070 A22 1.95396 -0.00000 -0.00000 -0.00001 -0.00001 1.95395 A23 1.95493 0.00000 0.00001 0.00000 0.00001 1.95494 A24 1.93598 -0.00000 0.00001 -0.00001 0.00000 1.93598 A25 1.92384 -0.00000 0.00003 0.00000 0.00003 1.92386 A26 1.86575 0.00000 -0.00003 0.00001 -0.00002 1.86572 A27 2.09739 0.00000 -0.00000 0.00001 0.00001 2.09740 A28 2.12900 -0.00000 0.00000 -0.00000 0.00000 2.12900 A29 2.05573 -0.00000 0.00000 -0.00001 -0.00001 2.05573 A30 2.07359 0.00000 0.00000 0.00000 0.00001 2.07359 A31 2.13547 -0.00000 -0.00001 -0.00002 -0.00003 2.13544 A32 2.07300 0.00000 0.00001 0.00002 0.00003 2.07303 A33 2.06221 0.00000 0.00000 0.00000 0.00001 2.06221 A34 2.08780 0.00000 0.00000 -0.00000 0.00000 2.08780 A35 2.13224 -0.00000 -0.00001 -0.00000 -0.00001 2.13223 A36 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 A37 2.06393 -0.00000 -0.00001 -0.00001 -0.00002 2.06392 A38 2.14343 0.00000 0.00001 0.00001 0.00001 2.14344 A39 2.07239 -0.00000 0.00000 -0.00000 -0.00000 2.07239 A40 2.04408 -0.00000 -0.00000 -0.00001 -0.00001 2.04407 A41 2.08367 0.00000 0.00000 0.00000 0.00000 2.08367 A42 2.15479 0.00000 0.00000 0.00001 0.00001 2.15480 A43 2.23722 0.00000 0.00000 0.00000 0.00001 2.23723 A44 2.03569 -0.00000 -0.00001 -0.00001 -0.00002 2.03567 A45 2.01027 0.00000 0.00001 0.00001 0.00001 2.01028 A46 1.96164 -0.00000 -0.00000 -0.00000 -0.00001 1.96163 A47 2.19347 -0.00000 -0.00000 -0.00001 -0.00001 2.19346 A48 2.12703 0.00000 0.00000 0.00001 0.00001 2.12705 A49 1.95353 0.00000 0.00000 0.00000 0.00001 1.95354 A50 2.09844 -0.00000 -0.00002 -0.00000 -0.00002 2.09842 A51 2.23120 -0.00000 0.00001 -0.00000 0.00001 2.23121 A52 1.99527 -0.00000 -0.00000 -0.00000 -0.00000 1.99527 A53 2.10045 0.00000 -0.00001 0.00000 -0.00001 2.10044 A54 2.18743 0.00000 0.00001 -0.00000 0.00001 2.18744 A55 2.12203 -0.00000 0.00001 -0.00000 0.00001 2.12204 A56 2.08333 -0.00000 -0.00001 -0.00000 -0.00001 2.08332 A57 2.07783 0.00000 -0.00000 0.00000 -0.00000 2.07783 A58 2.10639 -0.00000 0.00000 -0.00000 0.00000 2.10639 A59 2.10833 0.00000 0.00001 0.00000 0.00001 2.10834 A60 2.06846 0.00000 -0.00001 -0.00000 -0.00001 2.06845 A61 2.09066 0.00000 0.00000 0.00000 0.00000 2.09066 A62 2.09814 -0.00000 -0.00000 -0.00000 -0.00000 2.09814 A63 2.09439 -0.00000 0.00000 0.00000 0.00000 2.09439 A64 2.09426 -0.00000 -0.00000 -0.00000 -0.00000 2.09426 A65 2.09393 -0.00000 -0.00000 -0.00000 -0.00000 2.09393 A66 2.09500 0.00000 0.00000 0.00000 0.00000 2.09500 A67 2.09017 -0.00000 -0.00000 -0.00000 -0.00000 2.09017 A68 2.09366 -0.00000 0.00000 -0.00000 0.00000 2.09366 A69 2.09935 0.00000 -0.00000 0.00000 0.00000 2.09935 A70 2.10706 -0.00000 0.00000 0.00000 0.00000 2.10707 A71 2.08035 -0.00000 -0.00000 -0.00000 -0.00000 2.08035 A72 2.09577 0.00000 -0.00000 0.00000 -0.00000 2.09577 A73 3.14192 0.00000 -0.00000 -0.00000 -0.00000 3.14192 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00676 -0.00000 -0.00000 -0.00001 -0.00001 -0.00677 D2 3.08629 -0.00000 0.00000 -0.00001 -0.00000 3.08629 D3 0.00163 0.00000 0.00002 0.00000 0.00002 0.00165 D4 3.13757 0.00000 0.00006 0.00000 0.00006 3.13764 D5 -2.91188 -0.00000 -0.00006 -0.00013 -0.00019 -2.91206 D6 -0.81099 -0.00000 -0.00006 -0.00014 -0.00019 -0.81118 D7 1.28454 -0.00000 -0.00009 -0.00013 -0.00022 1.28432 D8 0.00206 0.00000 0.00002 -0.00002 -0.00000 0.00206 D9 3.13621 -0.00000 0.00001 -0.00001 -0.00000 3.13621 D10 -0.00403 0.00000 -0.00002 0.00004 0.00001 -0.00402 D11 3.13782 -0.00000 -0.00000 -0.00001 -0.00001 3.13781 D12 -0.00320 0.00000 -0.00001 0.00003 0.00002 -0.00319 D13 -3.12088 -0.00000 -0.00002 -0.00003 -0.00004 -3.12092 D14 0.00069 -0.00000 -0.00000 -0.00001 -0.00001 0.00068 D15 -3.13359 -0.00000 0.00001 -0.00002 -0.00001 -3.13360 D16 0.00480 -0.00000 0.00002 -0.00004 -0.00002 0.00478 D17 -3.13704 0.00000 0.00000 0.00000 0.00000 -3.13704 D18 3.11989 0.00000 0.00003 0.00002 0.00005 3.11994 D19 -0.02195 0.00000 0.00001 0.00006 0.00007 -0.02188 D20 1.78820 0.00000 -0.00000 0.00017 0.00017 1.78837 D21 -0.32788 0.00000 -0.00001 0.00019 0.00018 -0.32770 D22 -2.40291 0.00000 -0.00001 0.00019 0.00019 -2.40272 D23 -1.32422 0.00000 -0.00001 0.00010 0.00009 -1.32413 D24 2.84288 0.00000 -0.00002 0.00012 0.00011 2.84299 D25 0.76785 0.00000 -0.00002 0.00013 0.00011 0.76796 D26 0.01024 0.00000 -0.00001 0.00001 -0.00000 0.01024 D27 -3.08492 0.00000 -0.00002 0.00001 -0.00001 -3.08493 D28 -0.00917 -0.00000 0.00003 -0.00001 0.00002 -0.00915 D29 3.14067 -0.00000 0.00000 -0.00001 -0.00001 3.14066 D30 1.13010 0.00000 -0.00003 0.00006 0.00004 1.13013 D31 -0.98268 0.00000 -0.00003 0.00008 0.00005 -0.98263 D32 -3.04565 0.00000 -0.00001 0.00007 0.00006 -3.04559 D33 -3.06076 -0.00000 -0.00002 0.00004 0.00002 -3.06074 D34 1.10966 -0.00000 -0.00002 0.00005 0.00003 1.10968 D35 -0.95332 -0.00000 -0.00000 0.00004 0.00004 -0.95328 D36 -0.97362 -0.00000 -0.00003 0.00004 0.00001 -0.97361 D37 -3.08639 -0.00000 -0.00003 0.00005 0.00002 -3.08637 D38 1.13382 -0.00000 -0.00001 0.00004 0.00003 1.13385 D39 -0.03746 0.00000 0.00002 0.00001 0.00003 -0.03743 D40 -3.12850 0.00000 0.00002 0.00002 0.00004 -3.12847 D41 2.00096 0.00000 0.00001 0.00000 0.00001 2.00097 D42 -1.09009 0.00000 0.00002 0.00001 0.00003 -1.09007 D43 -2.18434 -0.00000 0.00003 0.00000 0.00003 -2.18431 D44 1.00780 -0.00000 0.00003 0.00001 0.00004 1.00784 D45 0.12692 0.00000 -0.00003 0.00010 0.00007 0.12700 D46 -3.01608 0.00000 0.00000 0.00008 0.00008 -3.01599 D47 -1.90433 0.00000 -0.00004 0.00010 0.00006 -1.90427 D48 1.23586 0.00000 -0.00001 0.00008 0.00007 1.23592 D49 2.27321 0.00000 -0.00005 0.00010 0.00006 2.27326 D50 -0.86979 0.00000 -0.00002 0.00008 0.00007 -0.86973 D51 -3.11221 0.00000 0.00001 0.00001 0.00002 -3.11218 D52 -0.02234 0.00000 0.00002 0.00004 0.00006 -0.02228 D53 -0.01907 0.00000 0.00001 0.00000 0.00001 -0.01906 D54 3.07080 0.00000 0.00002 0.00003 0.00004 3.07085 D55 0.04825 -0.00000 0.00001 -0.00006 -0.00005 0.04820 D56 -3.13245 0.00000 -0.00002 -0.00000 -0.00002 -3.13247 D57 -3.04396 -0.00000 0.00001 -0.00005 -0.00004 -3.04400 D58 0.05854 0.00000 -0.00001 0.00000 -0.00001 0.05853 D59 -3.14064 -0.00000 0.00000 -0.00000 0.00000 -3.14064 D60 -0.04576 -0.00000 -0.00001 -0.00001 -0.00001 -0.04577 D61 0.05080 -0.00000 -0.00001 -0.00002 -0.00003 0.05077 D62 -3.13751 -0.00000 -0.00001 -0.00003 -0.00004 -3.13755 D63 -3.11544 0.00000 0.00000 -0.00000 0.00000 -3.11543 D64 0.07359 0.00000 0.00000 -0.00001 -0.00000 0.07359 D65 0.07354 0.00000 0.00001 0.00000 0.00001 0.07355 D66 -3.02062 0.00000 0.00001 0.00000 0.00001 -3.02061 D67 -0.03439 0.00000 -0.00001 0.00000 -0.00001 -0.03440 D68 3.05749 -0.00000 -0.00002 0.00000 -0.00001 3.05748 D69 3.07031 0.00000 -0.00001 0.00005 0.00004 3.07035 D70 -0.03135 -0.00000 0.00002 -0.00000 0.00001 -0.03133 D71 0.06502 -0.00000 0.00007 -0.00003 0.00004 0.06506 D72 -3.12943 -0.00000 0.00007 -0.00003 0.00005 -3.12938 D73 -3.07518 -0.00000 0.00004 -0.00001 0.00003 -3.07515 D74 0.01355 -0.00000 0.00004 -0.00001 0.00004 0.01359 D75 0.00385 -0.00000 -0.00003 0.00000 -0.00003 0.00382 D76 3.13672 -0.00000 -0.00000 0.00001 0.00001 3.13673 D77 -3.13156 -0.00000 -0.00008 0.00000 -0.00007 -3.13164 D78 0.00131 0.00000 -0.00005 0.00001 -0.00004 0.00127 D79 -3.09201 -0.00000 -0.00064 -0.00000 -0.00064 -3.09265 D80 0.04972 -0.00000 -0.00063 -0.00000 -0.00063 0.04909 D81 0.05879 -0.00000 -0.00067 -0.00001 -0.00068 0.05812 D82 -3.08266 -0.00000 -0.00065 -0.00001 -0.00066 -3.08333 D83 -3.13941 -0.00000 -0.00000 -0.00000 -0.00001 -3.13941 D84 0.00640 -0.00000 -0.00005 -0.00000 -0.00005 0.00634 D85 0.00205 -0.00000 -0.00002 -0.00000 -0.00002 0.00203 D86 -3.13533 -0.00000 -0.00007 -0.00000 -0.00007 -3.13540 D87 3.13956 0.00000 0.00000 0.00000 0.00001 3.13956 D88 -0.00089 0.00000 -0.00000 0.00000 -0.00000 -0.00089 D89 -0.00190 0.00000 0.00002 0.00000 0.00002 -0.00188 D90 3.14084 0.00000 0.00001 0.00000 0.00001 3.14085 D91 -0.00067 -0.00000 0.00001 -0.00000 0.00001 -0.00067 D92 -3.14089 -0.00000 -0.00001 -0.00000 -0.00001 -3.14090 D93 3.13680 0.00000 0.00005 -0.00000 0.00005 3.13685 D94 -0.00342 0.00000 0.00004 -0.00000 0.00004 -0.00338 D95 -0.00087 0.00000 0.00001 0.00000 0.00001 -0.00087 D96 3.14108 0.00000 -0.00000 0.00000 0.00000 3.14109 D97 3.13935 0.00000 0.00002 0.00000 0.00002 3.13937 D98 -0.00188 0.00000 0.00001 0.00000 0.00002 -0.00186 D99 0.00102 -0.00000 -0.00001 -0.00000 -0.00001 0.00101 D100 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D101 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D102 0.00016 -0.00000 0.00001 -0.00000 0.00001 0.00016 D103 0.00039 -0.00000 -0.00001 -0.00000 -0.00001 0.00038 D104 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.14071 -0.00000 -0.00001 -0.00000 -0.00001 -3.14072 D106 -0.00028 -0.00000 -0.00001 0.00000 -0.00001 -0.00028 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.002138 0.000006 NO RMS Displacement 0.000353 0.000004 NO Predicted change in Energy=-2.730375D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176798 5.333952 7.729648 2 9 0 -0.350837 7.448817 1.368431 3 9 0 2.902869 10.173583 4.808670 4 8 0 2.671367 5.922618 5.014265 5 1 0 1.723124 5.726770 4.969786 6 7 0 5.256385 6.050115 1.666953 7 7 0 4.959854 8.130395 2.527633 8 7 0 4.757048 7.180500 3.485136 9 7 0 1.853938 7.720701 8.754281 10 7 0 -0.051809 9.152079 15.999050 11 6 0 5.255299 7.399774 1.463577 12 6 0 4.935601 5.952665 2.948386 13 6 0 4.377628 7.547762 4.835359 14 6 0 2.858976 7.325530 5.114178 15 6 0 1.977586 8.111128 4.078129 16 6 0 1.169476 7.414438 3.169338 17 6 0 0.428216 8.136921 2.241634 18 6 0 0.421156 9.535120 2.220683 19 6 0 1.247451 10.223097 3.099262 20 6 0 2.010851 9.506352 3.984511 21 6 0 2.503285 7.840374 6.462052 22 6 0 2.170290 7.117727 7.592246 23 6 0 1.760162 5.492585 9.363493 24 6 0 1.630374 6.842643 9.744703 25 6 0 1.271489 7.317355 11.094949 26 6 0 1.088708 6.424469 12.164609 27 6 0 0.748498 6.891540 13.427565 28 6 0 0.585486 8.270617 13.641175 29 6 0 0.767778 9.172776 12.578432 30 6 0 1.107469 8.695522 11.320332 31 6 0 0.233937 8.756803 14.942308 32 1 0 5.484162 7.855355 0.509791 33 1 0 4.822692 5.044065 3.520631 34 1 0 1.137773 6.332920 3.133229 35 1 0 -0.268898 10.037330 1.543346 36 1 0 2.502858 8.917297 6.586422 37 1 0 1.621467 4.613985 9.977501 38 1 0 1.213608 5.357053 12.024029 39 1 0 0.610000 6.196035 14.247339 40 1 0 0.642330 10.236821 12.743993 41 1 0 1.248477 9.385915 10.497652 42 1 0 4.629464 8.596309 4.972484 43 1 0 4.942614 6.938190 5.543804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164263 0.000000 3 F 5.699238 5.463167 0.000000 4 O 2.822132 4.975450 4.262225 0.000000 5 H 2.824352 4.498501 4.603466 0.969277 0.000000 6 N 6.837617 5.786745 5.693190 4.231202 4.847389 7 N 6.528894 5.478296 3.689029 4.036681 4.713591 8 N 5.299368 5.535604 3.761418 2.875859 3.677255 9 N 2.617381 7.712699 4.762849 4.229540 4.279636 10 N 9.376982 14.732465 11.618872 11.769053 11.684511 11 C 7.280689 5.607158 4.941416 4.633150 5.250590 12 C 5.554662 5.716743 5.040715 3.065211 3.802248 13 C 4.256938 5.864107 3.011737 2.363139 3.221874 14 C 3.357444 4.934442 2.864728 1.418923 1.966480 15 C 4.591948 3.633547 2.375618 2.479367 2.558313 16 C 5.112685 2.357074 3.647594 2.808017 2.529103 17 C 6.405660 1.357532 4.106285 4.197898 3.863733 18 C 7.147083 2.382219 3.642006 5.090945 4.874036 19 C 6.797639 3.639633 2.380112 4.918220 4.893064 20 C 5.609146 4.081040 1.385688 3.786796 3.916477 21 C 2.827639 5.851863 2.887422 2.408760 2.702376 22 C 1.789071 6.723211 4.198002 2.885368 3.002002 23 C 1.693576 8.497304 6.630530 4.464416 4.400100 24 C 2.575883 8.628707 6.089239 4.930229 4.904449 25 C 4.009828 9.861763 7.094839 6.393721 6.344412 26 C 4.694896 10.939791 8.453217 7.340578 7.256360 27 C 6.077202 12.121955 9.470928 8.684460 8.593056 28 C 6.789877 12.335814 9.327630 9.180827 9.108149 29 C 6.342918 11.396817 8.119693 8.450077 8.407089 30 C 5.033550 10.135150 6.914468 7.064082 7.037184 31 C 8.216635 13.649283 10.574549 10.608474 10.528532 32 H 8.332014 5.911831 5.524275 5.651334 6.210300 33 H 4.980021 6.097557 5.626430 2.762426 3.489048 34 H 4.817113 2.564312 4.546796 2.461413 2.020642 35 H 8.146995 2.595710 4.554230 6.133783 5.855730 36 H 3.775400 6.125964 2.213292 3.386470 3.660733 37 H 2.424786 9.275900 7.698566 5.239133 5.130871 38 H 4.401134 10.971086 8.838211 7.182041 7.082277 39 H 6.758575 12.975320 10.496028 9.464336 9.355868 40 H 7.178884 11.754265 8.251265 9.081742 9.052457 41 H 4.994200 9.468518 5.976784 6.639772 6.646198 42 H 4.925494 6.253745 2.344304 3.314289 4.084247 43 H 3.873143 6.761294 3.894708 2.543691 3.487428 6 7 8 9 10 6 N 0.000000 7 N 2.270741 0.000000 8 N 2.198385 1.363908 0.000000 9 N 8.037271 6.970345 6.040178 0.000000 10 N 15.595131 14.409707 13.550286 7.626755 0.000000 11 C 1.364896 1.324127 2.093571 8.051498 15.572924 12 C 1.324563 2.218137 1.351873 6.806690 14.332842 13 C 3.613025 2.450315 1.449807 4.664426 12.117002 14 C 4.388349 3.428077 2.505491 3.796922 11.414438 15 C 4.562024 3.361299 2.990504 4.694052 12.137149 16 C 4.563043 3.910414 3.609034 5.635058 13.004324 17 C 5.291147 4.540659 4.604327 6.679858 13.803169 18 C 5.985927 4.761013 5.093431 6.930576 13.791802 19 C 5.961278 4.299778 4.660854 6.213618 13.009215 20 C 5.277323 3.565441 3.633258 5.095477 12.195459 21 C 5.811846 4.647418 3.791689 2.385432 9.960090 22 C 6.765565 5.870048 4.854235 1.346842 8.930323 23 C 8.471785 7.995314 6.810687 2.311803 7.791389 24 C 8.889663 8.051698 7.005171 1.342350 6.876052 25 C 10.313699 9.362904 8.371206 2.445539 5.400698 26 C 11.300905 10.524603 9.453124 3.727752 4.841856 27 C 12.623036 11.750693 10.723985 4.873304 3.516115 28 C 13.043386 11.944269 11.033377 5.078692 2.596669 29 C 12.204874 10.939772 10.127757 4.232303 3.517497 30 C 10.835100 9.616225 8.775250 2.844663 4.841774 31 C 14.449436 13.298528 12.418134 6.479938 1.163871 32 H 2.156339 2.102911 3.136368 9.009344 16.499867 33 H 2.153218 3.245041 2.137738 6.585512 14.012404 34 H 4.380971 4.266844 3.733815 5.833957 13.224678 35 H 6.814830 5.651996 6.098537 7.865798 14.484411 36 H 6.324857 4.809346 4.209015 2.559796 9.755973 37 H 9.183697 8.888785 7.653082 3.346937 7.723548 38 H 11.139722 10.578626 9.423036 4.085108 5.639529 39 H 13.411797 12.649683 11.575499 5.834867 3.499240 40 H 12.709005 11.289466 10.582931 4.869975 3.500556 41 H 10.255346 8.880982 8.145508 2.485732 5.657809 42 H 4.219321 2.510683 2.057425 4.772025 11.992012 43 H 3.989624 3.243291 2.081168 4.523208 11.796514 11 12 13 14 15 11 C 0.000000 12 C 2.097853 0.000000 13 C 3.487280 2.533049 0.000000 14 C 4.367467 3.299665 1.559946 0.000000 15 C 4.252683 3.832119 2.578950 1.570799 0.000000 16 C 4.427616 4.045899 3.617408 2.577735 1.401541 17 C 4.944643 5.058359 4.761552 3.849475 2.402899 18 C 5.338713 5.808938 5.141964 4.381503 2.810753 19 C 5.168120 5.644626 4.468720 3.879793 2.439608 20 C 4.617275 4.717670 3.187735 2.598355 1.398757 21 C 5.722977 4.671773 2.498983 1.486050 2.456168 22 C 6.867125 5.528992 3.557765 2.580366 3.656911 23 C 8.846583 7.172774 5.619509 4.756444 5.902467 24 C 9.056905 7.609633 5.669767 4.815019 5.817188 25 C 10.423093 9.036293 6.991685 6.187875 7.096789 26 C 11.524921 9.997998 8.111516 7.324913 8.308194 27 C 12.794787 11.323715 9.350253 8.588066 9.508418 28 C 13.071321 11.774216 9.614846 8.875338 9.665156 29 C 12.116987 10.976231 8.696371 7.968721 8.651352 30 C 10.772144 9.605589 7.352970 6.592496 7.317659 31 C 14.447554 13.184196 10.990104 10.272854 11.022142 32 H 1.081499 3.141320 4.475440 5.326603 5.009444 33 H 3.157212 1.079707 2.862706 3.405973 4.220463 34 H 4.569457 3.821290 3.856131 2.805703 2.181775 35 H 6.122077 6.763537 6.214942 5.467019 3.896417 36 H 6.010187 5.286075 2.908025 2.197281 2.686514 37 H 9.667071 7.885684 6.530321 5.704017 6.867272 38 H 11.490480 9.827273 8.153969 7.370765 8.444284 39 H 13.654756 12.101091 10.227784 9.473557 10.437946 40 H 12.513037 11.521289 9.150409 8.461868 9.022122 41 H 10.080372 9.075986 6.725471 5.985039 6.585360 42 H 3.759760 3.343583 1.087049 2.183938 2.840375 43 H 4.118141 2.776239 1.092099 2.162443 3.509327 16 17 18 19 20 16 C 0.000000 17 C 1.389994 0.000000 18 C 2.440742 1.398374 0.000000 19 C 2.810615 2.399750 1.388516 0.000000 20 C 2.397607 2.723544 2.374667 1.371192 0.000000 21 C 3.578049 4.712302 5.019626 4.308462 3.025919 22 C 4.544423 5.718621 6.144668 5.539120 4.329746 23 C 6.512295 7.712812 8.315935 7.866461 6.716146 24 C 6.616253 7.708203 8.082235 7.465654 6.357667 25 C 7.926862 8.931068 9.186628 8.507345 7.476409 26 C 9.049943 10.091293 10.440472 9.830325 8.789901 27 C 10.280169 11.259601 11.519109 10.863796 9.879375 28 C 10.522997 11.401410 11.491458 10.741616 9.839201 29 C 9.580405 10.394118 10.369879 9.549236 8.689763 30 C 8.251287 9.121194 9.164036 8.362958 7.435578 31 C 11.886127 12.717277 12.746787 11.976434 11.126211 32 H 5.087643 5.351743 5.602035 5.501025 5.182987 33 H 4.368989 5.523859 6.421290 6.307319 5.294680 34 H 1.082584 2.133737 3.405931 3.891870 3.399649 35 H 3.404752 2.141291 1.089575 2.180527 3.382081 36 H 3.963957 4.877531 4.875948 3.929560 2.712747 37 H 7.375494 8.583622 9.264261 8.883253 7.746147 38 H 9.090673 10.199988 10.685964 10.165185 9.082188 39 H 11.158837 12.162938 12.483013 11.870265 10.874108 40 H 9.995887 10.712375 10.548998 9.663705 8.895783 41 H 7.589279 8.390153 8.319552 7.445607 6.558714 42 H 4.076723 5.031806 5.115040 4.194450 2.943027 43 H 4.483466 5.720234 6.183103 5.515489 4.197867 21 22 23 24 25 21 C 0.000000 22 C 1.382187 0.000000 23 C 3.805614 2.438567 0.000000 24 C 3.540231 2.236125 1.408837 0.000000 25 C 4.822302 3.621688 2.562523 1.475572 0.000000 26 C 6.043589 4.749415 3.027459 2.514800 1.405286 27 C 7.245546 6.010292 4.415565 3.787290 2.428155 28 C 7.443310 6.358483 5.234108 4.279415 2.804029 29 C 6.495951 5.572461 4.986428 3.768768 2.428381 30 C 5.126642 4.185410 3.809728 2.487810 1.406074 31 C 8.826354 7.775568 6.641360 5.712193 4.236827 32 H 6.656971 7.854107 9.891355 10.057876 11.405333 33 H 4.674500 5.283309 6.612057 7.222524 8.668862 34 H 3.901038 4.643796 6.317414 6.649366 8.023464 35 H 6.058489 7.145831 9.269654 9.004195 10.050083 36 H 1.084081 2.088237 4.471283 3.878165 4.939929 37 H 4.852377 3.501339 1.080823 2.240801 2.946079 38 H 6.226213 4.863735 2.719474 2.752453 2.170098 39 H 8.179185 6.897412 5.066524 4.661866 3.410644 40 H 6.976309 6.213204 5.931703 4.635991 3.411520 41 H 4.499923 3.799448 4.087316 2.679741 2.153191 42 H 2.703865 3.885471 6.094830 5.902877 7.099034 43 H 2.758159 3.451684 5.177625 5.350478 6.666043 26 27 28 29 30 26 C 0.000000 27 C 1.388868 0.000000 28 C 2.416970 1.405012 0.000000 29 C 2.797756 2.434223 1.405897 0.000000 30 C 2.422981 2.797078 2.416469 1.387795 0.000000 31 C 3.726396 2.457321 1.432798 2.458848 3.726329 32 H 12.538032 13.792184 14.021509 13.024283 11.693123 33 H 9.516644 10.870122 11.436344 10.748596 9.379304 34 H 9.031977 10.316828 10.699375 9.869829 8.521236 35 H 11.300756 12.335548 12.255966 11.117340 9.964150 36 H 6.271379 7.347293 7.339214 6.243393 4.940263 37 H 2.888793 4.225195 5.278894 5.317537 4.327393 38 H 1.083854 2.130936 3.390952 3.881478 3.413478 39 H 2.149211 1.083946 2.161465 3.416305 3.881016 40 H 3.881876 3.416057 2.161972 1.084130 2.149131 41 H 3.402122 3.880242 3.400762 2.146192 1.083202 42 H 8.305450 9.458146 9.571104 8.549583 7.260128 43 H 7.677993 8.930088 9.291251 8.479895 7.152959 31 32 33 34 35 31 C 0.000000 32 H 15.384246 0.000000 33 H 12.856741 4.172056 0.000000 34 H 12.089106 5.300125 3.922991 0.000000 35 H 13.469401 6.239147 7.400449 4.269555 0.000000 36 H 8.659942 6.851375 5.457346 4.524047 5.862569 37 H 6.613433 10.726808 7.219693 7.073383 10.203975 38 H 4.586329 12.532231 9.242901 8.944517 11.573570 39 H 2.679914 14.670754 11.581713 11.127476 13.301107 40 H 2.681385 13.371253 11.380270 10.385214 11.239422 41 H 4.602178 10.956323 8.961333 7.972939 9.105293 42 H 10.896963 4.603819 3.842350 4.549471 6.150567 43 H 10.668218 5.145459 2.774044 4.544671 7.264171 36 37 38 39 40 36 H 0.000000 37 H 5.549303 0.000000 38 H 6.626091 2.215124 0.000000 39 H 8.347325 4.664490 2.451804 0.000000 40 H 6.566459 6.342591 4.965565 4.311502 0.000000 41 H 4.134102 4.814664 4.308453 4.964186 2.477398 42 H 2.688918 7.068036 8.478510 10.389434 8.887343 43 H 3.310034 6.007463 7.641911 9.750583 9.011999 41 42 43 41 H 0.000000 42 H 6.525491 0.000000 43 H 6.646700 1.781523 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): 0.3099457 0.0578110 0.0546228 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 2787.7229516927 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67606.chk" B after Tr= 0.000577 -0.000303 0.000159 Rot= 1.000000 0.000005 -0.000001 -0.000021 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1706 176. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1777 1233. Error on total polarization charges = 0.01037 SCF Done: E(RB3LYP) = -1754.75193614 A.U. after 7 cycles NFock= 7 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 -0.000002628 -0.000001372 0.000000513 2 9 0.000000061 0.000003150 0.000000802 3 9 0.000001972 -0.000000443 0.000001170 4 8 0.000002575 -0.000004145 -0.000001383 5 1 -0.000005154 0.000000576 0.000000345 6 7 0.000000356 -0.000001556 -0.000002552 7 7 0.000001729 -0.000000246 -0.000001031 8 7 0.000000025 -0.000002535 -0.000001531 9 7 0.000000371 -0.000001492 -0.000001065 10 7 0.000002054 -0.000001522 -0.000001890 11 6 -0.000002059 0.000001561 0.000001992 12 6 -0.000002930 0.000000131 -0.000000665 13 6 -0.000001994 -0.000000760 0.000003203 14 6 -0.000006213 0.000008238 -0.000001891 15 6 0.000006473 -0.000005872 0.000004574 16 6 -0.000000030 0.000001791 -0.000000544 17 6 -0.000001559 0.000005561 -0.000000679 18 6 0.000000416 -0.000003702 -0.000000529 19 6 0.000000580 0.000002799 0.000000907 20 6 -0.000000124 0.000002069 -0.000000673 21 6 0.000002030 -0.000003459 -0.000001423 22 6 0.000001872 0.000003362 0.000001523 23 6 0.000001550 -0.000002329 -0.000004061 24 6 -0.000002340 0.000002487 0.000004920 25 6 0.000000959 0.000000666 -0.000001641 26 6 -0.000000068 0.000000173 -0.000000692 27 6 0.000000224 0.000002199 -0.000000685 28 6 0.000001354 -0.000002439 -0.000001844 29 6 0.000001311 -0.000001518 0.000001120 30 6 0.000001391 -0.000001291 -0.000000256 31 6 0.000000739 0.000001392 0.000004935 32 1 -0.000000264 -0.000001031 -0.000001023 33 1 -0.000002320 -0.000001039 -0.000000360 34 1 -0.000001856 0.000000481 -0.000000903 35 1 -0.000000223 0.000002796 0.000000111 36 1 -0.000000588 0.000000772 0.000000571 37 1 -0.000001392 -0.000001082 0.000000150 38 1 -0.000000559 -0.000001617 -0.000000623 39 1 -0.000000046 -0.000001167 0.000000592 40 1 0.000001735 0.000000253 0.000001013 41 1 0.000001290 0.000000126 0.000000144 42 1 -0.000000298 0.000000821 -0.000001189 43 1 0.000001578 -0.000000788 0.000000552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008238 RMS 0.000002183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005142 RMS 0.000001037 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= -3.75D-09 DEPred=-2.73D-09 R= 1.37D+00 Trust test= 1.37D+00 RLast= 1.44D-03 DXMaxT set to 1.34D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00041 0.00284 0.00446 0.00882 0.01101 Eigenvalues --- 0.01193 0.01482 0.01493 0.01618 0.01733 Eigenvalues --- 0.01750 0.01765 0.01948 0.02016 0.02018 Eigenvalues --- 0.02050 0.02083 0.02088 0.02101 0.02127 Eigenvalues --- 0.02129 0.02159 0.02162 0.02165 0.02230 Eigenvalues --- 0.02245 0.02329 0.02352 0.02416 0.02447 Eigenvalues --- 0.02487 0.03697 0.03926 0.04715 0.04931 Eigenvalues --- 0.05493 0.06473 0.06798 0.07037 0.07674 Eigenvalues --- 0.08002 0.08261 0.09454 0.12101 0.12917 Eigenvalues --- 0.15654 0.15778 0.15973 0.15986 0.16001 Eigenvalues --- 0.16005 0.16008 0.16015 0.16112 0.16180 Eigenvalues --- 0.16523 0.18165 0.20610 0.21009 0.22044 Eigenvalues --- 0.22528 0.23019 0.23324 0.23698 0.23881 Eigenvalues --- 0.23920 0.24092 0.24242 0.24831 0.24964 Eigenvalues --- 0.25034 0.25197 0.25304 0.25780 0.26154 Eigenvalues --- 0.26565 0.28001 0.31348 0.32971 0.33626 Eigenvalues --- 0.34424 0.34683 0.35020 0.35151 0.35295 Eigenvalues --- 0.35383 0.35400 0.35523 0.35579 0.35762 Eigenvalues --- 0.35925 0.35981 0.36334 0.37370 0.38730 Eigenvalues --- 0.39021 0.39654 0.40854 0.41323 0.41917 Eigenvalues --- 0.42445 0.43825 0.44718 0.44819 0.45405 Eigenvalues --- 0.45941 0.46031 0.46135 0.46722 0.48044 Eigenvalues --- 0.48640 0.50033 0.50518 0.50811 0.51643 Eigenvalues --- 0.52540 0.53328 0.54395 0.54809 0.58707 Eigenvalues --- 0.59286 0.64450 1.26610 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-8.27457070D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.38677 -0.38677 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00014580 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 3.38085 0.00000 0.00001 0.00001 0.00002 3.38087 R2 3.20040 -0.00000 -0.00000 -0.00001 -0.00001 3.20039 R3 2.56536 -0.00000 -0.00000 -0.00000 -0.00000 2.56536 R4 2.61857 0.00000 0.00001 0.00001 0.00002 2.61860 R5 1.83167 0.00000 -0.00000 0.00000 0.00000 1.83167 R6 2.68138 0.00000 0.00000 0.00001 0.00001 2.68139 R7 2.57928 0.00000 0.00000 0.00000 0.00000 2.57928 R8 2.50306 0.00000 -0.00000 0.00000 -0.00000 2.50306 R9 2.57741 0.00000 0.00000 0.00000 0.00000 2.57742 R10 2.50224 -0.00000 -0.00000 -0.00000 -0.00000 2.50223 R11 2.55467 -0.00000 0.00000 0.00000 0.00000 2.55467 R12 2.73974 0.00000 0.00000 0.00001 0.00001 2.73974 R13 2.54516 -0.00000 -0.00001 -0.00000 -0.00001 2.54516 R14 2.53667 0.00000 0.00000 -0.00000 0.00000 2.53667 R15 2.19940 -0.00000 0.00000 -0.00000 -0.00000 2.19940 R16 2.04374 0.00000 -0.00000 0.00000 0.00000 2.04374 R17 2.04035 0.00000 -0.00000 0.00000 -0.00000 2.04035 R18 2.94787 0.00000 -0.00001 0.00000 -0.00001 2.94786 R19 2.05422 0.00000 -0.00000 0.00000 0.00000 2.05423 R20 2.06377 0.00000 -0.00000 0.00000 0.00000 2.06377 R21 2.96838 -0.00001 -0.00000 -0.00002 -0.00002 2.96836 R22 2.80823 -0.00000 0.00000 0.00000 0.00000 2.80823 R23 2.64853 0.00000 -0.00000 0.00000 0.00000 2.64853 R24 2.64327 0.00000 0.00000 0.00000 0.00000 2.64327 R25 2.62671 0.00000 -0.00000 0.00000 0.00000 2.62671 R26 2.04579 0.00000 -0.00000 0.00000 -0.00000 2.04579 R27 2.64254 -0.00000 0.00000 -0.00001 -0.00000 2.64254 R28 2.62391 0.00000 -0.00000 0.00000 0.00000 2.62392 R29 2.05900 0.00000 -0.00000 0.00000 0.00000 2.05900 R30 2.59118 0.00000 -0.00001 -0.00000 -0.00001 2.59117 R31 2.61195 -0.00000 -0.00000 -0.00000 -0.00000 2.61195 R32 2.04862 0.00000 -0.00000 0.00000 0.00000 2.04862 R33 2.66232 0.00000 -0.00000 0.00001 0.00000 2.66232 R34 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R35 2.78843 -0.00000 0.00000 -0.00000 -0.00000 2.78843 R36 2.65561 -0.00000 -0.00000 -0.00000 -0.00000 2.65560 R37 2.65709 -0.00000 0.00000 -0.00000 0.00000 2.65709 R38 2.62458 0.00000 0.00000 0.00000 0.00000 2.62458 R39 2.04819 0.00000 -0.00000 0.00000 -0.00000 2.04819 R40 2.65509 -0.00000 -0.00000 -0.00000 -0.00000 2.65508 R41 2.04836 0.00000 -0.00000 0.00000 0.00000 2.04836 R42 2.65676 -0.00000 0.00000 -0.00000 0.00000 2.65676 R43 2.70760 0.00000 -0.00000 0.00000 0.00000 2.70760 R44 2.62255 0.00000 -0.00000 0.00000 0.00000 2.62255 R45 2.04871 0.00000 -0.00000 0.00000 -0.00000 2.04871 R46 2.04696 0.00000 -0.00000 0.00000 0.00000 2.04696 A1 1.55060 0.00000 -0.00000 0.00000 -0.00000 1.55060 A2 1.90960 -0.00000 0.00000 -0.00001 -0.00001 1.90959 A3 1.78924 -0.00000 0.00000 0.00000 0.00000 1.78924 A4 1.78548 0.00000 0.00000 0.00000 0.00000 1.78548 A5 1.91153 -0.00000 -0.00000 -0.00000 -0.00000 1.91152 A6 2.11332 -0.00000 -0.00001 -0.00001 -0.00001 2.11331 A7 2.25804 0.00000 0.00001 0.00001 0.00002 2.25806 A8 1.96369 0.00000 0.00000 0.00001 0.00001 1.96369 A9 2.01092 0.00000 -0.00000 -0.00000 -0.00000 2.01092 A10 2.15051 -0.00000 0.00000 -0.00000 -0.00000 2.15051 A11 2.12172 0.00000 -0.00000 0.00001 0.00000 2.12173 A12 1.92760 0.00000 0.00000 0.00000 0.00000 1.92760 A13 2.21427 0.00000 0.00001 0.00001 0.00001 2.21428 A14 2.14131 -0.00000 -0.00001 -0.00001 -0.00001 2.14130 A15 1.96616 0.00000 -0.00000 0.00000 0.00000 1.96616 A16 1.87674 -0.00000 -0.00001 -0.00001 -0.00002 1.87672 A17 1.90430 0.00000 0.00001 0.00001 0.00002 1.90432 A18 1.91814 0.00000 -0.00000 -0.00000 -0.00000 1.91814 A19 1.88408 0.00000 0.00000 0.00001 0.00001 1.88409 A20 1.91422 0.00000 -0.00000 -0.00000 -0.00000 1.91422 A21 1.83070 0.00000 -0.00000 -0.00000 -0.00001 1.83069 A22 1.95395 -0.00000 -0.00000 -0.00000 -0.00000 1.95395 A23 1.95494 -0.00000 0.00000 -0.00001 -0.00000 1.95494 A24 1.93598 -0.00000 0.00000 -0.00001 -0.00001 1.93597 A25 1.92386 -0.00000 0.00001 -0.00001 -0.00000 1.92386 A26 1.86572 0.00000 -0.00001 0.00003 0.00002 1.86574 A27 2.09740 0.00000 0.00000 0.00001 0.00001 2.09741 A28 2.12900 -0.00000 0.00000 -0.00000 -0.00000 2.12900 A29 2.05573 -0.00000 -0.00000 -0.00001 -0.00001 2.05571 A30 2.07359 0.00000 0.00000 0.00000 0.00001 2.07360 A31 2.13544 0.00000 -0.00001 -0.00000 -0.00002 2.13542 A32 2.07303 -0.00000 0.00001 0.00000 0.00001 2.07304 A33 2.06221 -0.00000 0.00000 -0.00000 0.00000 2.06222 A34 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A35 2.13223 0.00000 -0.00000 0.00000 -0.00000 2.13223 A36 2.07479 0.00000 0.00000 0.00000 0.00000 2.07480 A37 2.06392 -0.00000 -0.00001 -0.00000 -0.00001 2.06391 A38 2.14344 -0.00000 0.00000 0.00000 0.00001 2.14345 A39 2.07239 -0.00000 -0.00000 -0.00000 -0.00001 2.07238 A40 2.04407 -0.00000 -0.00000 -0.00001 -0.00001 2.04406 A41 2.08367 0.00000 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2.10834 A60 2.06845 0.00000 -0.00000 0.00000 -0.00000 2.06845 A61 2.09066 0.00000 0.00000 0.00000 0.00000 2.09066 A62 2.09814 -0.00000 -0.00000 -0.00000 -0.00000 2.09814 A63 2.09439 -0.00000 0.00000 -0.00000 0.00000 2.09439 A64 2.09426 -0.00000 -0.00000 0.00000 -0.00000 2.09426 A65 2.09393 0.00000 -0.00000 0.00000 -0.00000 2.09392 A66 2.09500 -0.00000 0.00000 -0.00000 0.00000 2.09500 A67 2.09017 0.00000 -0.00000 0.00000 -0.00000 2.09017 A68 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A69 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A70 2.10707 -0.00000 0.00000 -0.00000 0.00000 2.10707 A71 2.08035 0.00000 -0.00000 0.00000 -0.00000 2.08035 A72 2.09577 0.00000 -0.00000 0.00000 -0.00000 2.09577 A73 3.14192 -0.00000 -0.00000 -0.00000 -0.00000 3.14192 A74 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D1 -0.00677 -0.00000 -0.00000 -0.00001 -0.00001 -0.00678 D2 3.08629 -0.00000 -0.00000 -0.00001 -0.00001 3.08628 D3 0.00165 0.00000 0.00001 0.00001 0.00001 0.00166 D4 3.13764 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0.00016 0.00023 -2.40249 D23 -1.32413 0.00000 0.00004 0.00012 0.00015 -1.32398 D24 2.84299 0.00000 0.00004 0.00013 0.00017 2.84316 D25 0.76796 0.00000 0.00004 0.00014 0.00018 0.76814 D26 0.01024 0.00000 -0.00000 0.00001 0.00001 0.01024 D27 -3.08493 0.00000 -0.00000 0.00001 0.00001 -3.08493 D28 -0.00915 0.00000 0.00001 -0.00001 0.00000 -0.00915 D29 3.14066 -0.00000 -0.00000 -0.00001 -0.00001 3.14064 D30 1.13013 0.00000 0.00001 0.00001 0.00003 1.13016 D31 -0.98263 0.00000 0.00002 0.00002 0.00004 -0.98259 D32 -3.04559 -0.00000 0.00002 -0.00000 0.00002 -3.04557 D33 -3.06074 -0.00000 0.00001 -0.00001 -0.00000 -3.06074 D34 1.10968 0.00000 0.00001 -0.00000 0.00001 1.10969 D35 -0.95328 -0.00000 0.00002 -0.00002 -0.00001 -0.95329 D36 -0.97361 0.00000 0.00000 -0.00001 -0.00000 -0.97361 D37 -3.08637 0.00000 0.00001 -0.00000 0.00001 -3.08636 D38 1.13385 -0.00000 0.00001 -0.00002 -0.00001 1.13385 D39 -0.03743 -0.00000 0.00001 -0.00003 -0.00002 -0.03745 D40 -3.12847 -0.00000 0.00001 -0.00002 -0.00001 -3.12847 D41 2.00097 0.00000 0.00000 -0.00003 -0.00003 2.00094 D42 -1.09007 0.00000 0.00001 -0.00003 -0.00002 -1.09009 D43 -2.18431 -0.00000 0.00001 -0.00004 -0.00003 -2.18433 D44 1.00784 -0.00000 0.00002 -0.00003 -0.00002 1.00782 D45 0.12700 0.00000 0.00003 0.00008 0.00011 0.12711 D46 -3.01599 0.00000 0.00003 0.00005 0.00008 -3.01591 D47 -1.90427 0.00000 0.00002 0.00010 0.00012 -1.90415 D48 1.23592 0.00000 0.00003 0.00007 0.00009 1.23602 D49 2.27326 0.00000 0.00002 0.00009 0.00012 2.27338 D50 -0.86973 0.00000 0.00003 0.00006 0.00009 -0.86964 D51 -3.11218 -0.00000 0.00001 0.00000 0.00001 -3.11217 D52 -0.02228 0.00000 0.00002 0.00002 0.00004 -0.02224 D53 -0.01906 -0.00000 0.00000 -0.00000 0.00000 -0.01906 D54 3.07085 0.00000 0.00002 0.00002 0.00003 3.07088 D55 0.04820 0.00000 -0.00002 0.00001 -0.00001 0.04819 D56 -3.13247 0.00000 -0.00001 -0.00001 -0.00002 -3.13249 D57 -3.04400 0.00000 -0.00001 0.00002 0.00000 -3.04399 D58 0.05853 0.00000 -0.00000 -0.00001 -0.00001 0.05851 D59 -3.14064 0.00000 0.00000 0.00001 0.00001 -3.14063 D60 -0.04577 0.00000 -0.00000 0.00001 0.00001 -0.04577 D61 0.05077 -0.00000 -0.00001 -0.00001 -0.00002 0.05075 D62 -3.13755 -0.00000 -0.00002 -0.00001 -0.00002 -3.13757 D63 -3.11543 -0.00000 0.00000 -0.00001 -0.00001 -3.11544 D64 0.07359 0.00000 -0.00000 -0.00000 -0.00000 0.07359 D65 0.07355 -0.00000 0.00001 -0.00001 -0.00001 0.07355 D66 -3.02061 0.00000 0.00000 -0.00001 -0.00000 -3.02061 D67 -0.03440 0.00000 -0.00001 0.00000 -0.00000 -0.03440 D68 3.05748 -0.00000 -0.00000 -0.00000 -0.00001 3.05747 D69 3.07035 -0.00000 0.00002 -0.00002 -0.00000 3.07034 D70 -0.03133 -0.00000 0.00000 0.00001 0.00001 -0.03132 D71 0.06506 -0.00000 0.00002 -0.00005 -0.00004 0.06502 D72 -3.12938 -0.00000 0.00002 -0.00005 -0.00003 -3.12941 D73 -3.07515 -0.00000 0.00001 -0.00002 -0.00001 -3.07516 D74 0.01359 -0.00000 0.00001 -0.00002 -0.00001 0.01359 D75 0.00382 -0.00000 -0.00001 -0.00000 -0.00001 0.00381 D76 3.13673 -0.00000 0.00000 0.00000 0.00000 3.13673 D77 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-0.00087 0.00000 0.00000 -0.00000 0.00000 -0.00086 D96 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D97 3.13937 0.00000 0.00001 -0.00000 0.00001 3.13938 D98 -0.00186 0.00000 0.00001 -0.00000 0.00001 -0.00186 D99 0.00101 -0.00000 -0.00000 0.00000 -0.00000 0.00101 D100 -3.14107 -0.00000 -0.00000 0.00000 0.00000 -3.14107 D101 -3.14094 -0.00000 -0.00000 -0.00000 -0.00000 -3.14094 D102 0.00016 -0.00000 0.00000 -0.00000 0.00000 0.00016 D103 0.00038 -0.00000 -0.00000 0.00000 -0.00000 0.00038 D104 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.14072 -0.00000 -0.00001 0.00000 -0.00000 -3.14073 D106 -0.00028 0.00000 -0.00000 0.00000 -0.00000 -0.00028 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000765 0.000006 NO RMS Displacement 0.000146 0.000004 NO Predicted change in Energy=-1.452259D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176883 5.333944 7.729693 2 9 0 -0.350725 7.448755 1.368231 3 9 0 2.902735 10.173564 4.808674 4 8 0 2.671278 5.922602 5.014256 5 1 0 1.723034 5.726739 4.969863 6 7 0 5.256364 6.050212 1.666967 7 7 0 4.960060 8.130468 2.527777 8 7 0 4.756992 7.180529 3.485184 9 7 0 1.853847 7.720688 8.754283 10 7 0 -0.051709 9.152088 15.999097 11 6 0 5.255511 7.399888 1.463695 12 6 0 4.935417 5.952709 2.948353 13 6 0 4.377524 7.547765 4.835403 14 6 0 2.858866 7.325524 5.114167 15 6 0 1.977522 8.111094 4.078075 16 6 0 1.169478 7.414397 3.169231 17 6 0 0.428267 8.136867 2.241476 18 6 0 0.421197 9.535066 2.220518 19 6 0 1.247428 10.223057 3.099149 20 6 0 2.010766 9.506320 3.984450 21 6 0 2.503128 7.840369 6.462032 22 6 0 2.170223 7.117726 7.592252 23 6 0 1.760294 5.492579 9.363546 24 6 0 1.630390 6.842634 9.744733 25 6 0 1.271515 7.317347 11.094981 26 6 0 1.088641 6.424457 12.164621 27 6 0 0.748449 6.891534 13.427580 28 6 0 0.585549 8.270620 13.641214 29 6 0 0.767930 9.172784 12.578488 30 6 0 1.107602 8.695524 11.320386 31 6 0 0.234022 8.756810 14.942352 32 1 0 5.484552 7.855507 0.509970 33 1 0 4.822287 5.044087 3.520520 34 1 0 1.137779 6.332879 3.133151 35 1 0 -0.268820 10.037259 1.543131 36 1 0 2.502608 8.917297 6.586366 37 1 0 1.621709 4.613978 9.977579 38 1 0 1.213440 5.357032 12.024024 39 1 0 0.609877 6.196025 14.247339 40 1 0 0.642568 10.236835 12.744068 41 1 0 1.248680 9.385919 10.497721 42 1 0 4.629343 8.596316 4.972531 43 1 0 4.942497 6.938207 5.543871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164456 0.000000 3 F 5.699223 5.463171 0.000000 4 O 2.822152 4.975454 4.262220 0.000000 5 H 2.824346 4.498619 4.603470 0.969278 0.000000 6 N 6.837609 5.786590 5.693148 4.231229 4.847492 7 N 6.528902 5.478478 3.689081 4.036802 4.713813 8 N 5.299311 5.535541 3.761403 2.875872 3.677319 9 N 2.617381 7.712837 4.762835 4.229552 4.279577 10 N 9.376987 14.732718 11.618852 11.769068 11.684465 11 C 7.280714 5.607262 4.941428 4.633261 5.250812 12 C 5.554601 5.716488 5.040655 3.065156 3.802232 13 C 4.256846 5.864080 3.011733 2.363137 3.221883 14 C 3.357449 4.934441 2.864714 1.418930 1.966482 15 C 4.592017 3.633550 2.375622 2.479361 2.558359 16 C 5.112823 2.357074 3.647596 2.808020 2.529208 17 C 6.405822 1.357529 4.106292 4.197902 3.863837 18 C 7.147228 2.382216 3.642013 5.090946 4.874119 19 C 6.797738 3.639632 2.380119 4.918221 4.893122 20 C 5.609203 4.081032 1.385701 3.786795 3.916512 21 C 2.827643 5.851892 2.887400 2.408768 2.702322 22 C 1.789081 6.723332 4.197979 2.885384 3.001957 23 C 1.693572 8.497534 6.630509 4.464431 4.400076 24 C 2.575886 8.628904 6.089224 4.930246 4.904405 25 C 4.009831 9.861977 7.094822 6.393737 6.344365 26 C 4.694899 10.939972 8.453206 7.340594 7.256294 27 C 6.077206 12.122153 9.470914 8.684477 8.592994 28 C 6.789882 12.336052 9.327610 9.180842 9.108103 29 C 6.342922 11.397084 8.119665 8.450091 8.407058 30 C 5.033553 10.135410 6.914441 7.064096 7.037157 31 C 8.216640 13.649531 10.574528 10.608489 10.528486 32 H 8.332068 5.912066 5.524312 5.651480 6.210581 33 H 4.979892 6.097117 5.626328 2.762223 3.488836 34 H 4.817240 2.564326 4.546792 2.461403 2.020752 35 H 8.147158 2.595699 4.554241 6.133783 5.855814 36 H 3.775409 6.125933 2.213255 3.386470 3.660666 37 H 2.424780 9.276170 7.698545 5.239148 5.130860 38 H 4.401140 10.971228 8.838211 7.182062 7.082200 39 H 6.758579 12.975496 10.496018 9.464352 9.355795 40 H 7.178887 11.754560 8.251232 9.081755 9.052438 41 H 4.994201 9.468806 5.976749 6.639785 6.646189 42 H 4.925401 6.253715 2.344298 3.314288 4.084252 43 H 3.872996 6.761275 3.894699 2.543695 3.487418 6 7 8 9 10 6 N 0.000000 7 N 2.270739 0.000000 8 N 2.198387 1.363910 0.000000 9 N 8.037267 6.970356 6.040151 0.000000 10 N 15.595103 14.409649 13.550227 7.626754 0.000000 11 C 1.364898 1.324125 2.093575 8.051515 15.572883 12 C 1.324563 2.218136 1.351874 6.806661 14.332807 13 C 3.613034 2.450312 1.449811 4.664383 12.116931 14 C 4.388349 3.428172 2.505492 3.796928 11.414441 15 C 4.561960 3.361448 2.990472 4.694107 12.137224 16 C 4.562942 3.910593 3.608986 5.635156 13.004473 17 C 5.291003 4.540832 4.604264 6.679980 13.803375 18 C 5.985772 4.761153 5.093362 6.930695 13.792010 19 C 5.961154 4.299887 4.660798 6.213705 13.009357 20 C 5.277246 3.565558 3.633226 5.095528 12.195532 21 C 5.811852 4.647476 3.791690 2.385436 9.960091 22 C 6.765564 5.870072 4.854207 1.346838 8.930322 23 C 8.471765 7.995293 6.810618 2.311801 7.791398 24 C 8.889654 8.051688 7.005125 1.342350 6.876052 25 C 10.313685 9.362879 8.371157 2.445539 5.400699 26 C 11.300917 10.524596 9.453098 3.727755 4.841856 27 C 12.623041 11.750674 10.723954 4.873306 3.516113 28 C 13.043363 11.944223 11.033321 5.078691 2.596670 29 C 12.204827 10.939706 10.127679 4.232298 3.517499 30 C 10.835054 9.616168 8.775172 2.844656 4.841775 31 C 14.449410 13.298474 12.418076 6.479936 1.163871 32 H 2.156340 2.102912 3.136373 9.009378 16.499829 33 H 2.153223 3.245038 2.137732 6.585447 14.012366 34 H 4.380907 4.267041 3.733784 5.834029 13.224801 35 H 6.814657 5.652130 6.098464 7.865935 14.484668 36 H 6.324859 4.809399 4.209031 2.559810 9.755981 37 H 9.183668 8.888748 7.652997 3.346937 7.723564 38 H 11.139765 10.578649 9.423040 4.085119 5.639526 39 H 13.411818 12.649675 11.575482 5.834871 3.499237 40 H 12.708938 11.289381 10.582836 4.869967 3.500559 41 H 10.255276 8.880907 8.145408 2.485719 5.657811 42 H 4.219308 2.510620 2.057413 4.771975 11.991925 43 H 3.989666 3.243242 2.081184 4.523138 11.796402 11 12 13 14 15 11 C 0.000000 12 C 2.097856 0.000000 13 C 3.487283 2.533062 0.000000 14 C 4.367537 3.299611 1.559943 0.000000 15 C 4.252764 3.831975 2.578933 1.570788 0.000000 16 C 4.427722 4.045691 3.617385 2.577733 1.401541 17 C 4.944731 5.058124 4.761526 3.849474 2.402905 18 C 5.338759 5.808718 5.141936 4.381497 2.810758 19 C 5.168144 5.644455 4.468698 3.879785 2.439615 20 C 4.617318 4.717545 3.187727 2.598347 1.398759 21 C 5.723024 4.671748 2.498979 1.486053 2.456177 22 C 6.867155 5.528956 3.557714 2.580371 3.656960 23 C 8.846582 7.172714 5.619409 4.756445 5.902543 24 C 9.056910 7.609596 5.669698 4.815026 5.817260 25 C 10.423084 9.036257 6.991616 6.187881 7.096862 26 C 11.524933 9.997990 8.111473 7.324924 8.308254 27 C 12.794787 11.323705 9.350205 8.588076 9.508481 28 C 13.071292 11.774181 9.614775 8.875342 9.665230 29 C 12.116937 10.976171 8.696276 7.968718 8.651435 30 C 10.772101 9.605526 7.352873 6.592494 7.317745 31 C 14.447518 13.184161 10.990032 10.272857 11.022217 32 H 1.081499 3.141322 4.475443 5.326701 5.009586 33 H 3.157216 1.079707 2.862715 3.405832 4.220200 34 H 4.569607 3.821091 3.856107 2.805693 2.181765 35 H 6.122113 6.763304 6.214914 5.467013 3.896422 36 H 6.010221 5.286064 2.908057 2.197278 2.686485 37 H 9.667058 7.885611 6.530206 5.704017 6.867355 38 H 11.490523 9.827295 8.153956 7.370787 8.444335 39 H 13.654769 12.101097 10.227751 9.473570 10.438001 40 H 12.512966 11.521211 9.150299 8.461861 9.022212 41 H 10.080309 9.075897 6.725349 5.985029 6.585457 42 H 3.759715 3.343596 1.087049 2.183932 2.840360 43 H 4.118126 2.776323 1.092100 2.162447 3.509316 16 17 18 19 20 16 C 0.000000 17 C 1.389995 0.000000 18 C 2.440741 1.398374 0.000000 19 C 2.810615 2.399753 1.388517 0.000000 20 C 2.397601 2.723539 2.374660 1.371187 0.000000 21 C 3.578073 4.712329 5.019648 4.308475 3.025925 22 C 4.544515 5.718729 6.144766 5.539188 4.329786 23 C 6.512449 7.713004 8.316112 7.866582 6.716214 24 C 6.616387 7.708373 8.082398 7.465769 6.357733 25 C 7.927000 8.931250 9.186806 8.507470 7.476479 26 C 9.050058 10.091444 10.440620 9.830429 8.789959 27 C 10.280291 11.259765 11.519271 10.863909 9.879436 28 C 10.523142 11.401607 11.491654 10.741751 9.839272 29 C 9.580568 10.394340 10.370102 9.549390 8.689843 30 C 8.251450 9.121414 9.164255 8.363112 7.435660 31 C 11.886274 12.717480 12.746990 11.976573 11.126284 32 H 5.087840 5.351943 5.602183 5.501124 5.183086 33 H 4.368615 5.523465 6.420942 6.307052 5.294470 34 H 1.082584 2.133745 3.405935 3.891871 3.399640 35 H 3.404748 2.141286 1.089576 2.180533 3.382078 36 H 3.963931 4.877502 4.875914 3.929525 2.712715 37 H 7.375667 8.583842 9.264465 8.883391 7.746223 38 H 9.090766 10.200109 10.686081 10.165271 9.082239 39 H 11.158945 12.163083 12.483157 11.870365 10.874163 40 H 9.996063 10.712620 10.549245 9.663876 8.895871 41 H 7.589462 8.390398 8.319799 7.445781 6.558808 42 H 4.076701 5.031778 5.115009 4.194424 2.943018 43 H 4.483453 5.720216 6.183082 5.515473 4.197862 21 22 23 24 25 21 C 0.000000 22 C 1.382185 0.000000 23 C 3.805615 2.438571 0.000000 24 C 3.540237 2.236129 1.408839 0.000000 25 C 4.822306 3.621689 2.562528 1.475572 0.000000 26 C 6.043600 4.749421 3.027463 2.514800 1.405285 27 C 7.245554 6.010296 4.415573 3.787291 2.428155 28 C 7.443311 6.358482 5.234117 4.279416 2.804030 29 C 6.495943 5.572454 4.986436 3.768767 2.428381 30 C 5.126635 4.185402 3.809735 2.487808 1.406074 31 C 8.826354 7.775567 6.641369 5.712193 4.236828 32 H 6.657038 7.854159 9.891377 10.057899 11.405338 33 H 4.674418 5.283221 6.611952 7.222452 8.668803 34 H 3.901045 4.643868 6.317551 6.649476 8.023577 35 H 6.058515 7.145941 9.269860 9.004383 10.050293 36 H 1.084081 2.088239 4.471292 3.878179 4.939942 37 H 4.852377 3.501343 1.080824 2.240803 2.946087 38 H 6.226236 4.863751 2.719478 2.752458 2.170099 39 H 8.179197 6.897419 5.066530 4.661867 3.410644 40 H 6.976296 6.213194 5.931712 4.635990 3.411520 41 H 4.499906 3.799433 4.087322 2.679738 2.153191 42 H 2.703860 3.885414 6.094722 5.902799 7.098954 43 H 2.758159 3.451608 5.177468 5.350368 6.665934 26 27 28 29 30 26 C 0.000000 27 C 1.388870 0.000000 28 C 2.416971 1.405010 0.000000 29 C 2.797756 2.434222 1.405897 0.000000 30 C 2.422981 2.797077 2.416469 1.387795 0.000000 31 C 3.726397 2.457320 1.432798 2.458850 3.726330 32 H 12.538055 13.792192 14.021487 13.024242 11.693092 33 H 9.516618 10.870100 11.436298 10.748523 9.379221 34 H 9.032067 10.316925 10.699494 9.869967 8.521374 35 H 11.300933 12.335743 12.256205 11.117611 9.964412 36 H 6.271401 7.347312 7.339222 6.243389 4.940260 37 H 2.888797 4.225205 5.278909 5.317553 4.327407 38 H 1.083854 2.130936 3.390951 3.881478 3.413478 39 H 2.149211 1.083946 2.161464 3.416304 3.881015 40 H 3.881877 3.416056 2.161972 1.084130 2.149132 41 H 3.402121 3.880241 3.400762 2.146192 1.083202 42 H 8.305402 9.458091 9.571019 8.549468 7.260011 43 H 7.677921 8.930011 9.291140 8.479751 7.152811 31 32 33 34 35 31 C 0.000000 32 H 15.384214 0.000000 33 H 12.856700 4.172061 0.000000 34 H 12.089228 5.300369 3.922581 0.000000 35 H 13.469652 6.239291 7.400082 4.269557 0.000000 36 H 8.659950 6.851421 5.457296 4.524010 5.862538 37 H 6.613448 10.726821 7.219578 7.073542 10.204214 38 H 4.586326 12.532286 9.242905 8.944586 11.573709 39 H 2.679912 14.670775 11.581710 11.127559 13.301281 40 H 2.681387 13.371188 11.380181 10.385366 11.239726 41 H 4.602179 10.956274 8.961223 7.973095 9.105588 42 H 10.896877 4.603763 3.842382 4.549449 6.150537 43 H 10.668106 5.145428 2.774183 4.544654 7.264150 36 37 38 39 40 36 H 0.000000 37 H 5.549311 0.000000 38 H 6.626127 2.215118 0.000000 39 H 8.347350 4.664496 2.451801 0.000000 40 H 6.566447 6.342610 4.965565 4.311501 0.000000 41 H 4.134082 4.814677 4.308454 4.964185 2.477399 42 H 2.688958 7.067912 8.478496 10.389396 8.887208 43 H 3.310083 6.007282 7.641882 9.750527 9.011835 41 42 43 41 H 0.000000 42 H 6.525341 0.000000 43 H 6.646518 1.781522 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): 0.3099485 0.0578103 0.0546224 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 2787.7192968034 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67606.chk" B after Tr= 0.000153 -0.000076 0.000033 Rot= 1.000000 0.000001 -0.000000 -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= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2539. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 944 575. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2139. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1966 1850. Error on total polarization charges = 0.01037 SCF Done: E(RB3LYP) = -1754.75193614 A.U. after 6 cycles NFock= 6 Conv=0.60D-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 -0.000001506 0.000000701 -0.000000936 2 9 -0.000000740 0.000002209 -0.000000118 3 9 -0.000002208 -0.000002056 -0.000002228 4 8 0.000002402 -0.000001595 0.000000182 5 1 -0.000004914 0.000000476 -0.000000675 6 7 -0.000000519 -0.000001057 -0.000003505 7 7 0.000000414 0.000001218 0.000000251 8 7 0.000001187 -0.000001532 -0.000003491 9 7 -0.000000079 0.000000588 0.000001114 10 7 0.000002184 -0.000001469 -0.000001821 11 6 -0.000001590 -0.000001291 0.000003004 12 6 -0.000002817 0.000000412 0.000001568 13 6 -0.000000565 0.000000518 0.000002276 14 6 -0.000006728 0.000003214 -0.000000903 15 6 0.000003204 -0.000001759 0.000001183 16 6 0.000000265 -0.000000483 0.000001471 17 6 0.000000139 0.000006518 0.000001528 18 6 -0.000000761 -0.000003312 -0.000001028 19 6 -0.000001165 0.000002808 -0.000000656 20 6 0.000007062 0.000002521 0.000004393 21 6 0.000002801 -0.000001646 -0.000001694 22 6 0.000001093 -0.000001768 0.000000607 23 6 0.000000072 -0.000002726 -0.000002312 24 6 -0.000001061 0.000002449 0.000002694 25 6 0.000001076 0.000000770 -0.000002297 26 6 -0.000000427 0.000000222 0.000000932 27 6 0.000000537 0.000000847 -0.000001637 28 6 0.000001489 -0.000001683 -0.000001818 29 6 0.000001316 -0.000001758 0.000001168 30 6 0.000001139 -0.000000739 -0.000000051 31 6 0.000000443 0.000001403 0.000004625 32 1 -0.000000348 -0.000000852 -0.000000664 33 1 -0.000001644 -0.000001485 -0.000001136 34 1 -0.000001794 0.000000566 -0.000001926 35 1 0.000000639 0.000003341 0.000000432 36 1 -0.000000269 0.000000398 0.000001415 37 1 -0.000001311 -0.000000717 -0.000000085 38 1 -0.000000550 -0.000001433 -0.000000723 39 1 -0.000000025 -0.000001122 0.000000552 40 1 0.000001745 0.000000323 0.000000906 41 1 0.000001252 0.000000033 0.000000332 42 1 -0.000000395 0.000000367 -0.000000821 43 1 0.000000956 -0.000001416 -0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007062 RMS 0.000001944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004676 RMS 0.000000942 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= -2.12D-09 DEPred=-1.45D-09 R= 1.46D+00 Trust test= 1.46D+00 RLast= 7.19D-04 DXMaxT set to 1.34D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00041 0.00285 0.00357 0.00847 0.01052 Eigenvalues --- 0.01175 0.01481 0.01491 0.01627 0.01733 Eigenvalues --- 0.01752 0.01766 0.01947 0.02016 0.02018 Eigenvalues --- 0.02049 0.02083 0.02088 0.02116 0.02127 Eigenvalues --- 0.02129 0.02159 0.02165 0.02170 0.02234 Eigenvalues --- 0.02248 0.02312 0.02355 0.02417 0.02445 Eigenvalues --- 0.02487 0.03678 0.03994 0.04715 0.04945 Eigenvalues --- 0.05504 0.06478 0.06757 0.07036 0.07626 Eigenvalues --- 0.08010 0.08261 0.09449 0.12133 0.12979 Eigenvalues --- 0.15726 0.15782 0.15974 0.15996 0.16000 Eigenvalues --- 0.16006 0.16008 0.16023 0.16113 0.16221 Eigenvalues --- 0.16649 0.18252 0.19851 0.21566 0.22060 Eigenvalues --- 0.22511 0.23008 0.23425 0.23682 0.23891 Eigenvalues --- 0.23972 0.24150 0.24343 0.24897 0.24965 Eigenvalues --- 0.25035 0.25205 0.25264 0.25780 0.26340 Eigenvalues --- 0.26964 0.28004 0.31303 0.33013 0.34182 Eigenvalues --- 0.34424 0.34746 0.35020 0.35158 0.35297 Eigenvalues --- 0.35385 0.35400 0.35531 0.35577 0.35785 Eigenvalues --- 0.35920 0.36095 0.36323 0.37229 0.38771 Eigenvalues --- 0.38954 0.39713 0.40792 0.41325 0.41923 Eigenvalues --- 0.42406 0.43971 0.44721 0.44822 0.45488 Eigenvalues --- 0.45914 0.46093 0.46159 0.46605 0.47952 Eigenvalues --- 0.48697 0.50220 0.50500 0.50989 0.52103 Eigenvalues --- 0.52535 0.53633 0.54682 0.54993 0.58589 Eigenvalues --- 0.60625 0.65002 1.26624 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-4.99589139D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.49041 -0.49041 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010407 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 3.38087 -0.00000 0.00001 -0.00000 0.00001 3.38088 R2 3.20039 -0.00000 -0.00000 -0.00000 -0.00001 3.20038 R3 2.56536 0.00000 -0.00000 0.00000 -0.00000 2.56536 R4 2.61860 -0.00000 0.00001 -0.00001 0.00000 2.61860 R5 1.83167 0.00000 0.00000 0.00000 0.00000 1.83167 R6 2.68139 0.00000 0.00001 0.00000 0.00001 2.68140 R7 2.57928 -0.00000 0.00000 -0.00000 0.00000 2.57929 R8 2.50306 0.00000 -0.00000 0.00000 0.00000 2.50306 R9 2.57742 -0.00000 0.00000 -0.00000 0.00000 2.57742 R10 2.50223 -0.00000 -0.00000 -0.00000 -0.00000 2.50223 R11 2.55467 -0.00000 0.00000 -0.00000 0.00000 2.55467 R12 2.73974 0.00000 0.00000 0.00000 0.00000 2.73975 R13 2.54516 0.00000 -0.00000 0.00000 -0.00000 2.54515 R14 2.53667 -0.00000 0.00000 -0.00000 -0.00000 2.53667 R15 2.19940 -0.00000 -0.00000 -0.00000 -0.00000 2.19940 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04035 0.00000 -0.00000 0.00000 0.00000 2.04035 R18 2.94786 0.00000 -0.00000 0.00000 0.00000 2.94787 R19 2.05423 0.00000 0.00000 0.00000 0.00000 2.05423 R20 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 R21 2.96836 -0.00000 -0.00001 -0.00001 -0.00002 2.96834 R22 2.80823 -0.00000 0.00000 -0.00000 0.00000 2.80823 R23 2.64853 0.00000 0.00000 0.00000 0.00000 2.64853 R24 2.64327 0.00000 0.00000 0.00000 0.00000 2.64328 R25 2.62671 0.00000 0.00000 0.00000 0.00000 2.62671 R26 2.04579 0.00000 -0.00000 0.00000 0.00000 2.04579 R27 2.64254 -0.00000 -0.00000 -0.00000 -0.00001 2.64254 R28 2.62392 0.00000 0.00000 0.00000 0.00000 2.62392 R29 2.05900 0.00000 0.00000 0.00000 0.00000 2.05900 R30 2.59117 0.00000 -0.00000 0.00000 -0.00000 2.59117 R31 2.61195 -0.00000 -0.00000 -0.00000 -0.00000 2.61195 R32 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R33 2.66232 0.00000 0.00000 0.00000 0.00001 2.66233 R34 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R35 2.78843 -0.00000 -0.00000 -0.00000 -0.00000 2.78842 R36 2.65560 0.00000 -0.00000 0.00000 -0.00000 2.65560 R37 2.65709 -0.00000 0.00000 -0.00000 -0.00000 2.65709 R38 2.62458 -0.00000 0.00000 -0.00000 0.00000 2.62458 R39 2.04819 0.00000 -0.00000 0.00000 0.00000 2.04819 R40 2.65508 -0.00000 -0.00000 -0.00000 -0.00000 2.65508 R41 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 R42 2.65676 -0.00000 0.00000 -0.00000 -0.00000 2.65676 R43 2.70760 0.00000 0.00000 0.00000 0.00000 2.70760 R44 2.62255 0.00000 0.00000 0.00000 0.00000 2.62255 R45 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 R46 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 A1 1.55060 -0.00000 -0.00000 -0.00000 -0.00000 1.55060 A2 1.90959 -0.00000 -0.00000 -0.00001 -0.00001 1.90958 A3 1.78924 -0.00000 0.00000 -0.00000 -0.00000 1.78924 A4 1.78548 -0.00000 0.00000 -0.00001 -0.00000 1.78548 A5 1.91152 0.00000 -0.00000 0.00000 0.00000 1.91152 A6 2.11331 -0.00000 -0.00001 -0.00000 -0.00001 2.11330 A7 2.25806 -0.00000 0.00001 -0.00000 0.00001 2.25807 A8 1.96369 -0.00000 0.00000 -0.00000 0.00000 1.96370 A9 2.01092 0.00000 -0.00000 0.00001 0.00000 2.01092 A10 2.15051 -0.00000 -0.00000 -0.00000 -0.00001 2.15051 A11 2.12173 -0.00000 0.00000 -0.00000 0.00000 2.12173 A12 1.92760 -0.00000 0.00000 -0.00000 -0.00000 1.92760 A13 2.21428 -0.00000 0.00001 -0.00000 0.00000 2.21429 A14 2.14130 0.00000 -0.00001 0.00000 -0.00000 2.14130 A15 1.96616 -0.00000 0.00000 -0.00000 -0.00000 1.96616 A16 1.87672 -0.00000 -0.00001 -0.00000 -0.00001 1.87671 A17 1.90432 -0.00000 0.00001 0.00000 0.00001 1.90433 A18 1.91814 -0.00000 -0.00000 -0.00000 -0.00000 1.91814 A19 1.88409 0.00000 0.00000 0.00001 0.00001 1.88410 A20 1.91422 0.00000 -0.00000 0.00000 0.00000 1.91422 A21 1.83069 0.00000 -0.00000 0.00000 -0.00000 1.83069 A22 1.95395 -0.00000 -0.00000 -0.00000 -0.00000 1.95395 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0.05852 D59 -3.14063 -0.00000 0.00000 -0.00001 -0.00001 -3.14064 D60 -0.04577 0.00000 0.00000 0.00000 0.00000 -0.04576 D61 0.05075 -0.00000 -0.00001 -0.00001 -0.00002 0.05073 D62 -3.13757 0.00000 -0.00001 0.00000 -0.00001 -3.13758 D63 -3.11544 0.00000 -0.00000 0.00001 0.00001 -3.11543 D64 0.07359 0.00000 -0.00000 -0.00000 -0.00000 0.07358 D65 0.07355 -0.00000 -0.00000 -0.00000 -0.00000 0.07354 D66 -3.02061 -0.00000 -0.00000 -0.00001 -0.00001 -3.02062 D67 -0.03440 0.00000 -0.00000 0.00001 0.00001 -0.03440 D68 3.05747 0.00000 -0.00000 0.00002 0.00002 3.05749 D69 3.07034 0.00000 -0.00000 0.00002 0.00002 3.07036 D70 -0.03132 -0.00000 0.00001 -0.00001 -0.00001 -0.03133 D71 0.06502 -0.00000 -0.00002 -0.00004 -0.00005 0.06497 D72 -3.12941 -0.00000 -0.00002 -0.00002 -0.00004 -3.12945 D73 -3.07516 -0.00000 -0.00001 -0.00003 -0.00003 -3.07520 D74 0.01359 -0.00000 -0.00000 -0.00001 -0.00002 0.01357 D75 0.00381 -0.00000 -0.00001 0.00000 -0.00000 0.00381 D76 3.13673 -0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000574 0.000006 NO RMS Displacement 0.000104 0.000004 NO Predicted change in Energy=-6.373726D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176857 5.333948 7.729697 2 9 0 -0.350613 7.448720 1.368055 3 9 0 2.902637 10.173560 4.808671 4 8 0 2.671191 5.922602 5.014254 5 1 0 1.722944 5.726744 4.969861 6 7 0 5.256337 6.050253 1.667012 7 7 0 4.960221 8.130505 2.527902 8 7 0 4.756958 7.180542 3.485245 9 7 0 1.853787 7.720690 8.754288 10 7 0 -0.051584 9.152073 15.999151 11 6 0 5.255664 7.399940 1.463809 12 6 0 4.935277 5.952726 2.948369 13 6 0 4.377443 7.547770 4.835455 14 6 0 2.858774 7.325531 5.114162 15 6 0 1.977487 8.111079 4.078022 16 6 0 1.169493 7.414377 3.169138 17 6 0 0.428324 8.136841 2.241343 18 6 0 0.421248 9.535037 2.220376 19 6 0 1.247430 10.223038 3.099047 20 6 0 2.010729 9.506307 3.984386 21 6 0 2.503008 7.840377 6.462019 22 6 0 2.170155 7.117733 7.592252 23 6 0 1.760309 5.492580 9.363558 24 6 0 1.630379 6.842635 9.744747 25 6 0 1.271532 7.317345 11.095000 26 6 0 1.088690 6.424453 12.164643 27 6 0 0.748526 6.891527 13.427612 28 6 0 0.585622 8.270611 13.641251 29 6 0 0.767969 9.172776 12.578522 30 6 0 1.107614 8.695520 11.320410 31 6 0 0.234124 8.756798 14.942399 32 1 0 5.484837 7.855575 0.510123 33 1 0 4.821983 5.044090 3.520482 34 1 0 1.137794 6.332858 3.133064 35 1 0 -0.268731 10.037223 1.542942 36 1 0 2.502439 8.917306 6.586343 37 1 0 1.621759 4.613978 9.977598 38 1 0 1.213492 5.357028 12.024042 39 1 0 0.609980 6.196015 14.247373 40 1 0 0.642602 10.236826 12.744106 41 1 0 1.248666 9.385918 10.497742 42 1 0 4.629249 8.596326 4.972579 43 1 0 4.942399 6.938223 5.543948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164555 0.000000 3 F 5.699211 5.463170 0.000000 4 O 2.822146 4.975450 4.262216 0.000000 5 H 2.824362 4.498649 4.603460 0.969280 0.000000 6 N 6.837576 5.786448 5.693118 4.231230 4.847508 7 N 6.528899 5.478598 3.689124 4.036885 4.713937 8 N 5.299265 5.535494 3.761399 2.875884 3.677344 9 N 2.617384 7.712962 4.762830 4.229553 4.279583 10 N 9.376988 14.732949 11.618851 11.769067 11.684480 11 C 7.280709 5.607307 4.941437 4.633324 5.250914 12 C 5.554536 5.716294 5.040614 3.065106 3.802181 13 C 4.256786 5.864059 3.011734 2.363141 3.221889 14 C 3.357445 4.934435 2.864703 1.418936 1.966482 15 C 4.592052 3.633551 2.375622 2.479353 2.558364 16 C 5.112892 2.357075 3.647595 2.808014 2.529233 17 C 6.405904 1.357529 4.106291 4.197898 3.863861 18 C 7.147302 2.382213 3.642016 5.090942 4.874133 19 C 6.797790 3.639631 2.380121 4.918218 4.893130 20 C 5.609237 4.081028 1.385703 3.786791 3.916514 21 C 2.827643 5.851924 2.887388 2.408770 2.702310 22 C 1.789085 6.723426 4.197968 2.885386 3.001964 23 C 1.693570 8.497678 6.630497 4.464423 4.400091 24 C 2.575888 8.629057 6.089216 4.930245 4.904419 25 C 4.009831 9.862153 7.094815 6.393733 6.344377 26 C 4.694897 10.940157 8.453197 7.340588 7.256306 27 C 6.077205 12.122355 9.470907 8.684472 8.593007 28 C 6.789881 12.336262 9.327607 9.180840 9.108116 29 C 6.342922 11.397287 8.119665 8.450090 8.407070 30 C 5.033554 10.135595 6.914438 7.064096 7.037168 31 C 8.216641 13.649754 10.574527 10.608489 10.528501 32 H 8.332082 5.912195 5.524339 5.651565 6.210719 33 H 4.979779 6.096797 5.626258 2.762072 3.488662 34 H 4.817313 2.564324 4.546793 2.461400 2.020791 35 H 8.147247 2.595696 4.554245 6.133780 5.855832 36 H 3.775410 6.125943 2.213245 3.386473 3.660645 37 H 2.424778 9.276326 7.698533 5.239140 5.130879 38 H 4.401136 10.971401 8.838200 7.182053 7.082210 39 H 6.758577 12.975702 10.496011 9.464346 9.355808 40 H 7.178889 11.754767 8.251236 9.081757 9.052451 41 H 4.994204 9.468981 5.976749 6.639787 6.646199 42 H 4.925347 6.253689 2.344296 3.314292 4.084253 43 H 3.872908 6.761262 3.894698 2.543707 3.487427 6 7 8 9 10 6 N 0.000000 7 N 2.270742 0.000000 8 N 2.198387 1.363911 0.000000 9 N 8.037238 6.970349 6.040114 0.000000 10 N 15.595048 14.409592 13.550161 7.626752 0.000000 11 C 1.364899 1.324124 2.093572 8.051504 15.572829 12 C 1.324563 2.218138 1.351875 6.806612 14.332743 13 C 3.613039 2.450309 1.449813 4.664331 12.116855 14 C 4.388335 3.428236 2.505493 3.796929 11.414440 15 C 4.561889 3.361540 2.990442 4.694163 12.137303 16 C 4.562840 3.910708 3.608948 5.635245 13.004609 17 C 5.290880 4.540952 4.604224 6.680089 13.803561 18 C 5.985651 4.761256 5.093322 6.930803 13.792203 19 C 5.961057 4.299967 4.660764 6.213788 13.009500 20 C 5.277168 3.565625 3.633195 5.095589 12.195622 21 C 5.811838 4.647510 3.791683 2.385437 9.960089 22 C 6.765539 5.870079 4.854175 1.346838 8.930319 23 C 8.471720 7.995266 6.810557 2.311801 7.791402 24 C 8.889615 8.051665 7.005073 1.342349 6.876051 25 C 10.313639 9.362843 8.371098 2.445535 5.400700 26 C 11.300866 10.524550 9.453032 3.727751 4.841858 27 C 12.622988 11.750622 10.723886 4.873302 3.516114 28 C 13.043311 11.944173 11.033257 5.078687 2.596671 29 C 12.204779 10.939665 10.127621 4.232295 3.517499 30 C 10.835010 9.616133 8.775117 2.844653 4.841776 31 C 14.449357 13.298421 12.418011 6.479935 1.163871 32 H 2.156338 2.102912 3.136372 9.009382 16.499783 33 H 2.153225 3.245040 2.137731 6.585370 14.012293 34 H 4.380818 4.267165 3.733758 5.834114 13.224931 35 H 6.814522 5.652226 6.098419 7.866061 14.484909 36 H 6.324854 4.809438 4.209040 2.559809 9.755977 37 H 9.183620 8.888715 7.652932 3.346936 7.723567 38 H 11.139714 10.578602 9.422972 4.085115 5.639528 39 H 13.411763 12.649619 11.575411 5.834867 3.499238 40 H 12.708893 11.289342 10.582784 4.869965 3.500557 41 H 10.255237 8.880881 8.145362 2.485717 5.657812 42 H 4.219301 2.510573 2.057406 4.771923 11.991845 43 H 3.989697 3.243207 2.081193 4.523058 11.796282 11 12 13 14 15 11 C 0.000000 12 C 2.097855 0.000000 13 C 3.487280 2.533069 0.000000 14 C 4.367573 3.299563 1.559943 0.000000 15 C 4.252795 3.831856 2.578916 1.570776 0.000000 16 C 4.427769 4.045527 3.617367 2.577728 1.401542 17 C 4.944774 5.057951 4.761509 3.849468 2.402907 18 C 5.338783 5.808561 5.141921 4.381489 2.810763 19 C 5.168154 5.644332 4.468686 3.879776 2.439620 20 C 4.617325 4.717441 3.187714 2.598338 1.398761 21 C 5.723041 4.671713 2.498967 1.486054 2.456195 22 C 6.867155 5.528905 3.557665 2.580370 3.657003 23 C 8.846556 7.172643 5.619334 4.756438 5.902592 24 C 9.056888 7.609536 5.669632 4.815025 5.817320 25 C 10.423049 9.036194 6.991543 6.187878 7.096927 26 C 11.524890 9.997923 8.111395 7.324918 8.308316 27 C 12.794739 11.323637 9.350126 8.588071 9.508548 28 C 13.071245 11.774116 9.614699 8.875339 9.665303 29 C 12.116896 10.976111 8.696207 7.968717 8.651510 30 C 10.772067 9.605467 7.352805 6.592492 7.317816 31 C 14.447467 13.184097 10.989957 10.272856 11.022294 32 H 1.081499 3.141321 4.475440 5.326756 5.009659 33 H 3.157216 1.079707 2.862723 3.405727 4.220003 34 H 4.569674 3.820927 3.856095 2.805694 2.181766 35 H 6.122129 6.763138 6.214897 5.467007 3.896428 36 H 6.010241 5.286047 2.908071 2.197281 2.686494 37 H 9.667029 7.885538 6.530127 5.704010 6.867405 38 H 11.490481 9.827226 8.153877 7.370780 8.444390 39 H 13.654718 12.101028 10.227669 9.473565 10.438068 40 H 12.512927 11.521156 9.150236 8.461862 9.022291 41 H 10.080281 9.075844 6.725290 5.985029 6.585529 42 H 3.759681 3.343606 1.087050 2.183930 2.840341 43 H 4.118113 2.776380 1.092101 2.162456 3.509306 16 17 18 19 20 16 C 0.000000 17 C 1.389996 0.000000 18 C 2.440741 1.398371 0.000000 19 C 2.810616 2.399751 1.388519 0.000000 20 C 2.397598 2.723535 2.374659 1.371187 0.000000 21 C 3.578101 4.712358 5.019675 4.308495 3.025943 22 C 4.544586 5.718810 6.144843 5.539245 4.329827 23 C 6.512543 7.713122 8.316225 7.866663 6.716265 24 C 6.616490 7.708501 8.082524 7.465863 6.357797 25 C 7.927113 8.931395 9.186953 8.507579 7.476550 26 C 9.050171 10.091593 10.440770 9.830539 8.790028 27 C 10.280413 11.259927 11.519436 10.864029 9.879512 28 C 10.523269 11.401778 11.491831 10.741882 9.839356 29 C 9.580694 10.394508 10.370277 9.549522 8.689929 30 C 8.251569 9.121569 9.164415 8.363233 7.435741 31 C 11.886408 12.717661 12.747178 11.976713 11.126372 32 H 5.087947 5.352060 5.602275 5.501183 5.183131 33 H 4.368339 5.523183 6.420697 6.306864 5.294312 34 H 1.082585 2.133746 3.405934 3.891873 3.399639 35 H 3.404750 2.141285 1.089577 2.180535 3.382079 36 H 3.963942 4.877510 4.875922 3.929532 2.712726 37 H 7.375765 8.583967 9.264585 8.883476 7.746275 38 H 9.090872 10.200248 10.686219 10.165370 9.082300 39 H 11.159067 12.163247 12.483323 11.870486 10.874238 40 H 9.996192 10.712791 10.549427 9.664015 8.895961 41 H 7.589577 8.390547 8.319954 7.445902 6.558890 42 H 4.076679 5.031754 5.114986 4.194403 2.942999 43 H 4.483443 5.720206 6.183072 5.515464 4.197854 21 22 23 24 25 21 C 0.000000 22 C 1.382184 0.000000 23 C 3.805612 2.438569 0.000000 24 C 3.540236 2.236128 1.408842 0.000000 25 C 4.822303 3.621686 2.562531 1.475569 0.000000 26 C 6.043596 4.749417 3.027464 2.514796 1.405285 27 C 7.245551 6.010293 4.415574 3.787288 2.428155 28 C 7.443308 6.358479 5.234119 4.279413 2.804030 29 C 6.495941 5.572451 4.986439 3.768764 2.428381 30 C 5.126632 4.185399 3.809738 2.487806 1.406074 31 C 8.826353 7.775565 6.641373 5.712192 4.236829 32 H 6.657072 7.854176 9.891368 10.057891 11.405317 33 H 4.674345 5.283133 6.611847 7.222366 8.668720 34 H 3.901072 4.643938 6.317646 6.649576 8.023686 35 H 6.058546 7.146030 9.269995 9.004533 10.050470 36 H 1.084082 2.088236 4.471290 3.878178 4.939938 37 H 4.852375 3.501342 1.080825 2.240805 2.946090 38 H 6.226232 4.863748 2.719477 2.752455 2.170100 39 H 8.179194 6.897416 5.066531 4.661864 3.410644 40 H 6.976295 6.213192 5.931716 4.635989 3.411521 41 H 4.499903 3.799431 4.087326 2.679738 2.153191 42 H 2.703848 3.885366 6.094650 5.902732 7.098880 43 H 2.758145 3.451537 5.177354 5.350264 6.665821 26 27 28 29 30 26 C 0.000000 27 C 1.388870 0.000000 28 C 2.416971 1.405009 0.000000 29 C 2.797756 2.434220 1.405897 0.000000 30 C 2.422980 2.797076 2.416470 1.387796 0.000000 31 C 3.726399 2.457321 1.432800 2.458851 3.726332 32 H 12.538024 13.792155 14.021451 13.024212 11.693070 33 H 9.516533 10.870018 11.436221 10.748449 9.379144 34 H 9.032177 10.317043 10.699616 9.870085 8.521485 35 H 11.301116 12.335947 12.256423 11.117824 9.964605 36 H 6.271398 7.347309 7.339218 6.243384 4.940254 37 H 2.888797 4.225206 5.278911 5.317556 4.327410 38 H 1.083854 2.130937 3.390952 3.881478 3.413479 39 H 2.149212 1.083946 2.161463 3.416303 3.881015 40 H 3.881876 3.416054 2.161971 1.084130 2.149133 41 H 3.402121 3.880241 3.400763 2.146193 1.083203 42 H 8.305322 9.458009 9.570940 8.549394 7.259939 43 H 7.677801 8.929888 9.291021 8.479641 7.152704 31 32 33 34 35 31 C 0.000000 32 H 15.384173 0.000000 33 H 12.856626 4.172060 0.000000 34 H 12.089355 5.300497 3.922278 0.000000 35 H 13.469885 6.239379 7.399825 4.269557 0.000000 36 H 8.659947 6.851454 5.457251 4.524021 5.862550 37 H 6.613452 10.726808 7.219472 7.073642 10.204359 38 H 4.586329 12.532256 9.242817 8.944689 11.573878 39 H 2.679914 14.670733 11.581627 11.127677 13.301488 40 H 2.681386 13.371160 11.380113 10.385486 11.239948 41 H 4.602181 10.956259 8.961150 7.973202 9.105774 42 H 10.896797 4.603722 3.842409 4.549435 6.150513 43 H 10.667987 5.145403 2.774284 4.544650 7.264139 36 37 38 39 40 36 H 0.000000 37 H 5.549310 0.000000 38 H 6.626125 2.215116 0.000000 39 H 8.347347 4.664496 2.451802 0.000000 40 H 6.566443 6.342613 4.965566 4.311500 0.000000 41 H 4.134076 4.814682 4.308455 4.964185 2.477400 42 H 2.688975 7.067836 8.478418 10.389313 8.887138 43 H 3.310100 6.007163 7.641762 9.750402 9.011732 41 42 43 41 H 0.000000 42 H 6.525276 0.000000 43 H 6.646423 1.781525 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): 0.3099519 0.0578098 0.0546222 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 2787.7184787192 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67606.chk" B after Tr= 0.000021 -0.000011 0.000001 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= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2535. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2867 1378. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2535. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 1966 1850. Error on total polarization charges = 0.01037 SCF Done: E(RB3LYP) = -1754.75193615 A.U. after 6 cycles NFock= 6 Conv=0.44D-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 -0.000000773 0.000001612 -0.000001318 2 9 -0.000001425 0.000001717 -0.000000258 3 9 -0.000002228 -0.000001936 -0.000003198 4 8 0.000000883 0.000000172 0.000001076 5 1 -0.000003254 0.000000319 -0.000000859 6 7 -0.000000898 -0.000000000 -0.000002822 7 7 -0.000000417 -0.000000004 0.000000594 8 7 0.000001117 -0.000001107 -0.000001734 9 7 0.000000036 0.000000944 0.000001471 10 7 0.000001983 -0.000001088 -0.000000850 11 6 -0.000000546 -0.000002050 0.000000505 12 6 -0.000002837 0.000000454 0.000001766 13 6 0.000000573 0.000000708 0.000001023 14 6 -0.000004419 -0.000000534 0.000000057 15 6 0.000000521 0.000001464 -0.000001357 16 6 0.000000019 -0.000000805 0.000001369 17 6 0.000001056 0.000005318 0.000001955 18 6 -0.000000351 -0.000001519 -0.000001266 19 6 -0.000001138 0.000002369 -0.000001202 20 6 0.000006509 0.000001870 0.000006864 21 6 0.000002075 -0.000000408 -0.000000908 22 6 0.000000331 -0.000003244 -0.000000964 23 6 -0.000000845 -0.000002178 -0.000000541 24 6 -0.000000385 0.000001442 0.000000755 25 6 0.000000755 0.000000278 -0.000001399 26 6 -0.000000522 -0.000000040 0.000001506 27 6 0.000000587 -0.000000275 -0.000001433 28 6 0.000001248 -0.000000826 -0.000000961 29 6 0.000001354 -0.000001380 0.000000891 30 6 0.000000978 -0.000000029 0.000000388 31 6 0.000000868 0.000000540 0.000002613 32 1 -0.000000411 -0.000000588 -0.000000509 33 1 -0.000001340 -0.000001160 -0.000001324 34 1 -0.000001460 0.000001040 -0.000001812 35 1 0.000000963 0.000003127 0.000000825 36 1 0.000000252 -0.000000074 0.000001154 37 1 -0.000001202 -0.000000471 -0.000000207 38 1 -0.000000578 -0.000000987 -0.000000605 39 1 0.000000010 -0.000000905 0.000000256 40 1 0.000001825 0.000000090 0.000000731 41 1 0.000001239 -0.000000114 0.000000493 42 1 -0.000000273 -0.000000319 -0.000000328 43 1 0.000000120 -0.000001424 -0.000000438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006864 RMS 0.000001615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005210 RMS 0.000000711 Search for a local minimum. Step number 22 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -8.79D-10 DEPred=-6.37D-10 R= 1.38D+00 Trust test= 1.38D+00 RLast= 4.16D-04 DXMaxT set to 1.34D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00041 0.00282 0.00310 0.00773 0.01007 Eigenvalues --- 0.01187 0.01484 0.01496 0.01621 0.01733 Eigenvalues --- 0.01752 0.01764 0.01948 0.02016 0.02018 Eigenvalues --- 0.02061 0.02083 0.02088 0.02126 0.02129 Eigenvalues --- 0.02134 0.02159 0.02160 0.02165 0.02240 Eigenvalues --- 0.02275 0.02305 0.02356 0.02415 0.02454 Eigenvalues --- 0.02490 0.03687 0.04038 0.04740 0.04985 Eigenvalues --- 0.05496 0.06483 0.06744 0.07039 0.07521 Eigenvalues --- 0.07954 0.08261 0.09455 0.12343 0.13090 Eigenvalues --- 0.15692 0.15777 0.15979 0.15999 0.16002 Eigenvalues --- 0.16005 0.16013 0.16027 0.16061 0.16164 Eigenvalues --- 0.16567 0.17750 0.19458 0.21947 0.22099 Eigenvalues --- 0.22596 0.22989 0.23397 0.23708 0.23908 Eigenvalues --- 0.23976 0.24160 0.24414 0.24872 0.24954 Eigenvalues --- 0.25034 0.25199 0.25576 0.25779 0.25976 Eigenvalues --- 0.26811 0.28108 0.31220 0.33052 0.33999 Eigenvalues --- 0.34409 0.34774 0.35022 0.35147 0.35313 Eigenvalues --- 0.35387 0.35402 0.35513 0.35573 0.35745 Eigenvalues --- 0.35910 0.36018 0.36286 0.37557 0.38712 Eigenvalues --- 0.38927 0.39830 0.40790 0.41327 0.41932 Eigenvalues --- 0.42371 0.43819 0.44615 0.44798 0.45217 Eigenvalues --- 0.45618 0.46087 0.46120 0.46364 0.47826 Eigenvalues --- 0.48607 0.50369 0.50420 0.51008 0.51285 Eigenvalues --- 0.52719 0.53762 0.54489 0.54975 0.56000 Eigenvalues --- 0.58986 0.64821 1.26011 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-3.26429085D-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= 4.06861099D-04 Quartic linear search produced a step of 0.51031. Iteration 1 RMS(Cart)= 0.00013228 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 3.38088 -0.00000 0.00000 -0.00001 -0.00000 3.38088 R2 3.20038 0.00000 -0.00000 0.00000 -0.00000 3.20038 R3 2.56536 0.00000 -0.00000 0.00000 0.00000 2.56536 R4 2.61860 -0.00001 0.00000 -0.00001 -0.00001 2.61859 R5 1.83167 0.00000 0.00000 0.00000 0.00000 1.83168 R6 2.68140 0.00000 0.00001 0.00000 0.00001 2.68141 R7 2.57929 -0.00000 0.00000 -0.00000 -0.00000 2.57928 R8 2.50306 0.00000 0.00000 0.00000 0.00000 2.50306 R9 2.57742 -0.00000 0.00000 0.00000 0.00000 2.57742 R10 2.50223 0.00000 -0.00000 0.00000 -0.00000 2.50223 R11 2.55467 -0.00000 0.00000 -0.00000 -0.00000 2.55467 R12 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R13 2.54515 0.00000 -0.00000 0.00000 0.00000 2.54516 R14 2.53667 -0.00000 -0.00000 0.00000 -0.00000 2.53667 R15 2.19940 -0.00000 -0.00000 -0.00000 -0.00000 2.19940 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04035 0.00000 0.00000 -0.00000 0.00000 2.04035 R18 2.94787 0.00000 0.00000 0.00000 0.00000 2.94787 R19 2.05423 0.00000 0.00000 0.00000 0.00000 2.05423 R20 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 R21 2.96834 0.00000 -0.00001 0.00000 -0.00001 2.96833 R22 2.80823 -0.00000 0.00000 -0.00000 -0.00000 2.80823 R23 2.64853 0.00000 0.00000 0.00000 0.00000 2.64853 R24 2.64328 0.00000 0.00000 0.00000 0.00000 2.64328 R25 2.62671 0.00000 0.00000 0.00000 0.00000 2.62671 R26 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 R27 2.64254 -0.00000 -0.00000 -0.00000 -0.00001 2.64253 R28 2.62392 0.00000 0.00000 0.00000 0.00000 2.62392 R29 2.05900 0.00000 0.00000 0.00000 0.00000 2.05900 R30 2.59117 0.00000 -0.00000 0.00001 0.00000 2.59117 R31 2.61195 -0.00000 -0.00000 0.00000 -0.00000 2.61195 R32 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R33 2.66233 0.00000 0.00000 0.00000 0.00001 2.66233 R34 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R35 2.78842 -0.00000 -0.00000 -0.00000 -0.00000 2.78842 R36 2.65560 0.00000 -0.00000 0.00000 0.00000 2.65560 R37 2.65709 0.00000 -0.00000 0.00000 0.00000 2.65709 R38 2.62458 -0.00000 0.00000 -0.00000 -0.00000 2.62458 R39 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R40 2.65508 -0.00000 -0.00000 -0.00000 -0.00000 2.65508 R41 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 R42 2.65676 -0.00000 -0.00000 -0.00000 -0.00000 2.65676 R43 2.70760 0.00000 0.00000 0.00000 0.00000 2.70760 R44 2.62255 -0.00000 0.00000 0.00000 0.00000 2.62255 R45 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R46 2.04696 0.00000 0.00000 -0.00000 0.00000 2.04696 A1 1.55060 0.00000 -0.00000 0.00000 0.00000 1.55060 A2 1.90958 -0.00000 -0.00000 -0.00000 -0.00001 1.90958 A3 1.78924 -0.00000 -0.00000 0.00000 -0.00000 1.78924 A4 1.78548 -0.00000 -0.00000 0.00000 0.00000 1.78548 A5 1.91152 0.00000 0.00000 -0.00000 -0.00000 1.91152 A6 2.11330 -0.00000 -0.00000 0.00000 -0.00000 2.11330 A7 2.25807 -0.00000 0.00000 0.00000 0.00000 2.25807 A8 1.96370 -0.00000 0.00000 0.00000 0.00000 1.96370 A9 2.01092 0.00000 0.00000 -0.00000 0.00000 2.01092 A10 2.15051 -0.00000 -0.00000 -0.00000 -0.00000 2.15050 A11 2.12173 -0.00000 0.00000 0.00000 0.00000 2.12173 A12 1.92760 -0.00000 -0.00000 0.00000 0.00000 1.92760 A13 2.21429 -0.00000 0.00000 -0.00000 -0.00000 2.21428 A14 2.14130 0.00000 -0.00000 0.00000 0.00000 2.14130 A15 1.96616 -0.00000 -0.00000 0.00000 -0.00000 1.96616 A16 1.87671 0.00000 -0.00001 -0.00000 -0.00001 1.87670 A17 1.90433 -0.00000 0.00000 -0.00000 0.00000 1.90433 A18 1.91814 -0.00000 -0.00000 -0.00000 -0.00000 1.91813 A19 1.88410 0.00000 0.00001 0.00000 0.00001 1.88410 A20 1.91422 0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83069 0.00000 -0.00000 0.00000 0.00000 1.83070 A22 1.95395 -0.00000 -0.00000 0.00000 0.00000 1.95395 A23 1.95493 -0.00000 -0.00000 -0.00000 -0.00001 1.95492 A24 1.93596 -0.00000 -0.00000 -0.00000 -0.00001 1.93596 A25 1.92385 -0.00000 -0.00001 -0.00001 -0.00002 1.92383 A26 1.86577 0.00000 0.00002 0.00001 0.00002 1.86579 A27 2.09742 -0.00000 0.00000 -0.00000 0.00000 2.09742 A28 2.12900 0.00000 -0.00000 -0.00000 -0.00000 2.12900 A29 2.05571 0.00000 -0.00000 0.00000 -0.00000 2.05571 A30 2.07360 -0.00000 0.00000 -0.00000 0.00000 2.07360 A31 2.13542 0.00000 0.00000 0.00001 0.00001 2.13543 A32 2.07304 -0.00000 -0.00000 -0.00001 -0.00001 2.07303 A33 2.06221 -0.00000 -0.00000 -0.00000 -0.00000 2.06221 A34 2.08780 -0.00000 -0.00000 -0.00000 -0.00000 2.08780 A35 2.13223 0.00000 0.00000 0.00000 0.00000 2.13223 A36 2.07480 -0.00000 -0.00000 -0.00000 -0.00000 2.07479 A37 2.06391 0.00000 0.00000 0.00000 0.00001 2.06391 A38 2.14345 -0.00000 0.00000 -0.00000 -0.00000 2.14345 A39 2.07238 0.00000 -0.00000 0.00000 0.00000 2.07238 A40 2.04405 0.00000 -0.00000 0.00000 0.00000 2.04405 A41 2.08367 -0.00000 -0.00000 -0.00000 -0.00000 2.08367 A42 2.15482 -0.00000 0.00000 -0.00000 -0.00000 2.15482 A43 2.23723 -0.00000 0.00000 0.00000 0.00000 2.23723 A44 2.03567 0.00000 0.00000 0.00000 0.00001 2.03567 A45 2.01028 -0.00000 -0.00000 -0.00000 -0.00001 2.01028 A46 1.96162 0.00000 -0.00000 0.00000 0.00000 1.96163 A47 2.19345 0.00000 -0.00000 0.00000 0.00000 2.19346 A48 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A49 1.95355 -0.00000 0.00000 -0.00000 0.00000 1.95355 A50 2.09842 0.00000 -0.00000 -0.00000 -0.00000 2.09841 A51 2.23121 0.00000 -0.00000 0.00000 0.00000 2.23121 A52 1.99526 -0.00000 -0.00000 -0.00000 -0.00000 1.99526 A53 2.10044 -0.00000 -0.00000 -0.00000 -0.00000 2.10044 A54 2.18745 0.00000 0.00000 0.00000 0.00001 2.18746 A55 2.12204 -0.00000 -0.00000 0.00000 0.00000 2.12204 A56 2.08332 0.00000 0.00000 0.00000 0.00000 2.08332 A57 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A58 2.10639 0.00000 -0.00000 0.00000 0.00000 2.10639 A59 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A60 2.06845 0.00000 0.00000 -0.00000 -0.00000 2.06845 A61 2.09066 0.00000 0.00000 0.00000 0.00000 2.09066 A62 2.09814 -0.00000 -0.00000 -0.00000 -0.00000 2.09814 A63 2.09439 -0.00000 -0.00000 0.00000 -0.00000 2.09439 A64 2.09426 0.00000 -0.00000 -0.00000 -0.00000 2.09426 A65 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A66 2.09500 -0.00000 -0.00000 -0.00000 -0.00000 2.09500 A67 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A68 2.09366 -0.00000 -0.00000 -0.00000 -0.00000 2.09366 A69 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A70 2.10707 -0.00000 -0.00000 0.00000 -0.00000 2.10707 A71 2.08035 0.00000 0.00000 0.00000 0.00000 2.08035 A72 2.09577 0.00000 -0.00000 -0.00000 -0.00000 2.09577 A73 3.14192 0.00000 -0.00000 0.00000 -0.00000 3.14192 A74 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D1 -0.00679 0.00000 -0.00000 0.00000 -0.00000 -0.00679 D2 3.08628 0.00000 0.00000 0.00001 0.00001 3.08630 D3 0.00167 -0.00000 0.00000 0.00000 0.00000 0.00167 D4 3.13765 -0.00000 -0.00000 0.00002 0.00002 3.13767 D5 -2.91223 -0.00000 -0.00002 0.00002 0.00001 -2.91223 D6 -0.81138 -0.00000 -0.00003 0.00002 -0.00000 -0.81138 D7 1.28418 0.00000 -0.00001 0.00003 0.00003 1.28420 D8 0.00207 -0.00000 0.00000 0.00000 0.00000 0.00207 D9 3.13621 0.00000 -0.00000 0.00000 0.00000 3.13621 D10 -0.00402 -0.00000 0.00000 -0.00000 -0.00000 -0.00402 D11 3.13779 0.00000 -0.00000 0.00000 -0.00000 3.13778 D12 -0.00318 -0.00000 0.00000 -0.00001 -0.00000 -0.00318 D13 -3.12097 0.00000 -0.00001 0.00001 0.00000 -3.12097 D14 0.00067 0.00000 -0.00000 0.00000 0.00000 0.00067 D15 -3.13361 0.00000 -0.00000 0.00000 0.00000 -3.13360 D16 0.00477 0.00000 -0.00000 0.00001 0.00001 0.00478 D17 -3.13702 0.00000 0.00000 0.00000 0.00001 -3.13702 D18 3.12000 -0.00000 0.00001 -0.00001 0.00000 3.12000 D19 -0.02180 -0.00000 0.00001 -0.00001 -0.00000 -0.02180 D20 1.78872 0.00000 0.00007 0.00001 0.00009 1.78881 D21 -0.32731 0.00000 0.00008 0.00002 0.00010 -0.32721 D22 -2.40233 0.00000 0.00008 0.00002 0.00010 -2.40223 D23 -1.32385 0.00000 0.00006 0.00003 0.00009 -1.32376 D24 2.84330 0.00000 0.00007 0.00003 0.00010 2.84340 D25 0.76828 0.00000 0.00007 0.00003 0.00010 0.76838 D26 0.01025 -0.00000 0.00000 -0.00001 -0.00000 0.01025 D27 -3.08493 -0.00000 -0.00000 -0.00002 -0.00002 -3.08495 D28 -0.00915 0.00000 -0.00000 0.00001 0.00001 -0.00914 D29 3.14064 0.00000 -0.00000 0.00000 -0.00000 3.14063 D30 1.13018 0.00000 0.00001 0.00002 0.00002 1.13020 D31 -0.98257 0.00000 0.00001 0.00001 0.00002 -0.98254 D32 -3.04557 -0.00000 0.00000 0.00001 0.00001 -3.04556 D33 -3.06075 0.00000 -0.00000 0.00001 0.00001 -3.06074 D34 1.10969 0.00000 0.00000 0.00001 0.00001 1.10971 D35 -0.95331 -0.00000 -0.00001 0.00001 -0.00000 -0.95331 D36 -0.97361 0.00000 -0.00000 0.00002 0.00001 -0.97359 D37 -3.08635 0.00000 0.00000 0.00001 0.00002 -3.08634 D38 1.13383 -0.00000 -0.00001 0.00001 0.00000 1.13383 D39 -0.03745 -0.00000 -0.00000 -0.00002 -0.00002 -0.03747 D40 -3.12848 -0.00000 -0.00000 -0.00002 -0.00002 -3.12850 D41 2.00093 0.00000 -0.00001 -0.00001 -0.00002 2.00090 D42 -1.09010 0.00000 -0.00001 -0.00002 -0.00002 -1.09012 D43 -2.18435 -0.00000 -0.00001 -0.00002 -0.00003 -2.18438 D44 1.00781 -0.00000 -0.00001 -0.00002 -0.00003 1.00778 D45 0.12717 -0.00000 0.00003 -0.00001 0.00002 0.12720 D46 -3.01587 -0.00000 0.00002 -0.00001 0.00001 -3.01585 D47 -1.90407 -0.00000 0.00004 -0.00001 0.00003 -1.90404 D48 1.23607 -0.00000 0.00003 -0.00001 0.00002 1.23610 D49 2.27346 0.00000 0.00004 -0.00001 0.00004 2.27350 D50 -0.86958 0.00000 0.00003 -0.00000 0.00003 -0.86955 D51 -3.11218 -0.00000 -0.00000 -0.00000 -0.00001 -3.11218 D52 -0.02223 -0.00000 0.00000 -0.00001 -0.00001 -0.02224 D53 -0.01906 -0.00000 -0.00000 -0.00000 -0.00000 -0.01907 D54 3.07088 -0.00000 0.00000 -0.00001 -0.00000 3.07088 D55 0.04817 0.00000 -0.00001 0.00002 0.00001 0.04818 D56 -3.13248 -0.00000 0.00000 -0.00000 0.00000 -3.13248 D57 -3.04401 0.00000 -0.00001 0.00002 0.00001 -3.04400 D58 0.05852 -0.00000 0.00000 -0.00000 0.00000 0.05852 D59 -3.14064 0.00000 -0.00000 0.00001 0.00000 -3.14063 D60 -0.04576 0.00000 0.00000 0.00001 0.00001 -0.04576 D61 0.05073 0.00000 -0.00001 0.00001 0.00000 0.05074 D62 -3.13758 0.00000 -0.00000 0.00001 0.00001 -3.13757 D63 -3.11543 -0.00000 0.00000 -0.00001 -0.00001 -3.11544 D64 0.07358 -0.00000 -0.00000 -0.00000 -0.00000 0.07358 D65 0.07354 -0.00000 -0.00000 -0.00001 -0.00001 0.07353 D66 -3.02062 -0.00000 -0.00001 0.00000 -0.00001 -3.02063 D67 -0.03440 0.00000 0.00000 0.00000 0.00001 -0.03439 D68 3.05749 0.00000 0.00001 -0.00000 0.00000 3.05749 D69 3.07036 -0.00000 0.00001 -0.00002 -0.00001 3.07035 D70 -0.03133 0.00000 -0.00000 0.00000 -0.00000 -0.03133 D71 0.06497 -0.00000 -0.00003 0.00000 -0.00003 0.06494 D72 -3.12945 -0.00000 -0.00002 0.00001 -0.00001 -3.12946 D73 -3.07520 -0.00000 -0.00002 -0.00000 -0.00002 -3.07521 D74 0.01357 -0.00000 -0.00001 0.00001 -0.00000 0.01357 D75 0.00381 0.00000 -0.00000 -0.00001 -0.00001 0.00380 D76 3.13673 0.00000 0.00000 0.00000 0.00000 3.13674 D77 -3.13165 -0.00000 0.00000 -0.00002 -0.00002 -3.13167 D78 0.00128 -0.00000 0.00000 -0.00001 -0.00001 0.00127 D79 -3.09284 -0.00000 -0.00001 -0.00019 -0.00020 -3.09304 D80 0.04890 -0.00000 -0.00001 -0.00019 -0.00020 0.04870 D81 0.05790 -0.00000 -0.00001 -0.00021 -0.00022 0.05769 D82 -3.08354 -0.00000 -0.00001 -0.00020 -0.00021 -3.08375 D83 -3.13942 0.00000 -0.00000 0.00000 -0.00000 -3.13942 D84 0.00632 -0.00000 -0.00000 -0.00002 -0.00002 0.00630 D85 0.00202 -0.00000 -0.00000 -0.00001 -0.00001 0.00201 D86 -3.13542 -0.00000 -0.00000 -0.00002 -0.00002 -3.13544 D87 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D88 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D89 -0.00188 0.00000 0.00000 0.00001 0.00001 -0.00187 D90 3.14085 0.00000 0.00000 0.00000 0.00000 3.14086 D91 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D92 -3.14090 0.00000 0.00000 -0.00000 -0.00000 -3.14091 D93 3.13687 0.00000 0.00000 0.00002 0.00002 3.13689 D94 -0.00337 0.00000 0.00000 0.00001 0.00001 -0.00335 D95 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D96 3.14109 0.00000 0.00000 -0.00000 0.00000 3.14109 D97 3.13938 -0.00000 0.00000 0.00001 0.00001 3.13939 D98 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00185 D99 0.00100 0.00000 -0.00000 -0.00000 -0.00000 0.00100 D100 -3.14107 -0.00000 -0.00000 0.00000 -0.00000 -3.14107 D101 -3.14095 0.00000 -0.00000 0.00000 0.00000 -3.14095 D102 0.00016 -0.00000 -0.00000 0.00000 0.00000 0.00016 D103 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 D104 3.14082 -0.00000 0.00000 -0.00000 0.00000 3.14082 D105 -3.14073 -0.00000 -0.00000 -0.00000 -0.00000 -3.14073 D106 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000759 0.000006 NO RMS Displacement 0.000132 0.000004 NO Predicted change in Energy=-3.927214D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176901 5.333944 7.729718 2 9 0 -0.350540 7.448597 1.367960 3 9 0 2.902508 10.173559 4.808664 4 8 0 2.671184 5.922593 5.014273 5 1 0 1.722939 5.726718 4.969862 6 7 0 5.256321 6.050349 1.667012 7 7 0 4.960296 8.130587 2.527967 8 7 0 4.756945 7.180600 3.485270 9 7 0 1.853774 7.720682 8.754299 10 7 0 -0.051534 9.152092 15.999170 11 6 0 5.255734 7.400044 1.463859 12 6 0 4.935207 5.952794 2.948355 13 6 0 4.377403 7.547809 4.835481 14 6 0 2.858732 7.325531 5.114165 15 6 0 1.977455 8.111042 4.077997 16 6 0 1.169516 7.414311 3.169085 17 6 0 0.428346 8.136750 2.241269 18 6 0 0.421219 9.534941 2.220296 19 6 0 1.247346 10.222974 3.098996 20 6 0 2.010646 9.506272 3.984361 21 6 0 2.502955 7.840374 6.462020 22 6 0 2.170148 7.117726 7.592263 23 6 0 1.760365 5.492572 9.363582 24 6 0 1.630394 6.842628 9.744765 25 6 0 1.271552 7.317344 11.095016 26 6 0 1.088503 6.424438 12.164614 27 6 0 0.748348 6.891517 13.427583 28 6 0 0.585657 8.270618 13.641269 29 6 0 0.768206 9.172795 12.578586 30 6 0 1.107841 8.695535 11.320472 31 6 0 0.234167 8.756812 14.942419 32 1 0 5.484968 7.855698 0.510196 33 1 0 4.821837 5.044144 3.520429 34 1 0 1.137854 6.332790 3.133000 35 1 0 -0.268754 10.037104 1.542840 36 1 0 2.502341 8.917304 6.586341 37 1 0 1.621862 4.613967 9.977629 38 1 0 1.213122 5.356997 12.023973 39 1 0 0.609640 6.195994 14.247308 40 1 0 0.643004 10.236860 12.744207 41 1 0 1.249048 9.385945 10.497840 42 1 0 4.629177 8.596373 4.972606 43 1 0 4.942369 6.938276 5.543980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164613 0.000000 3 F 5.699205 5.463166 0.000000 4 O 2.822138 4.975451 4.262218 0.000000 5 H 2.824386 4.498654 4.603452 0.969282 0.000000 6 N 6.837578 5.786314 5.693091 4.231243 4.847510 7 N 6.528913 5.478659 3.689147 4.036952 4.714013 8 N 5.299255 5.535453 3.761397 2.875906 3.677361 9 N 2.617383 7.713043 4.762823 4.229547 4.279599 10 N 9.376994 14.733079 11.618829 11.769061 11.684501 11 C 7.280726 5.607305 4.941435 4.633379 5.250973 12 C 5.554517 5.716135 5.040582 3.065083 3.802140 13 C 4.256761 5.864043 3.011744 2.363149 3.221895 14 C 3.357445 4.934433 2.864701 1.418939 1.966483 15 C 4.592071 3.633552 2.375621 2.479351 2.558359 16 C 5.112937 2.357074 3.647593 2.808015 2.529238 17 C 6.405953 1.357530 4.106286 4.197900 3.863864 18 C 7.147344 2.382209 3.642015 5.090944 4.874131 19 C 6.797814 3.639628 2.380119 4.918219 4.893123 20 C 5.609248 4.081027 1.385700 3.786791 3.916506 21 C 2.827643 5.851955 2.887383 2.408766 2.702314 22 C 1.789083 6.723489 4.197963 2.885379 3.001981 23 C 1.693569 8.497760 6.630491 4.464414 4.400113 24 C 2.575891 8.629147 6.089210 4.930239 4.904439 25 C 4.009833 9.862253 7.094802 6.393726 6.344395 26 C 4.694900 10.940178 8.453196 7.340579 7.256292 27 C 6.077208 12.122393 9.470901 8.684462 8.592998 28 C 6.789886 12.336381 9.327588 9.180833 9.108135 29 C 6.342926 11.397482 8.119634 8.450086 8.407118 30 C 5.033557 10.135790 6.914408 7.064092 7.037220 31 C 8.216647 13.649881 10.574507 10.608483 10.528523 32 H 8.332110 5.912246 5.524347 5.651636 6.210801 33 H 4.979737 6.096557 5.626213 2.761983 3.488543 34 H 4.817378 2.564315 4.546797 2.461413 2.020820 35 H 8.147295 2.595697 4.554243 6.133783 5.855831 36 H 3.775407 6.125973 2.213243 3.386473 3.660644 37 H 2.424776 9.276417 7.698527 5.239129 5.130902 38 H 4.401140 10.971347 8.838212 7.182043 7.082167 39 H 6.758581 12.975692 10.496012 9.464335 9.355782 40 H 7.178894 11.755022 8.251195 9.081756 9.052518 41 H 4.994209 9.469251 5.976705 6.639788 6.646281 42 H 4.925319 6.253675 2.344308 3.314298 4.084256 43 H 3.872873 6.761247 3.894712 2.543714 3.487437 6 7 8 9 10 6 N 0.000000 7 N 2.270741 0.000000 8 N 2.198388 1.363911 0.000000 9 N 8.037224 6.970344 6.040095 0.000000 10 N 15.595028 14.409552 13.550127 7.626748 0.000000 11 C 1.364898 1.324124 2.093573 8.051500 15.572798 12 C 1.324565 2.218138 1.351874 6.806588 14.332720 13 C 3.613044 2.450309 1.449815 4.664302 12.116812 14 C 4.388324 3.428279 2.505497 3.796928 11.414434 15 C 4.561827 3.361594 2.990420 4.694195 12.137336 16 C 4.562740 3.910767 3.608912 5.635307 13.004688 17 C 5.290764 4.541013 4.604186 6.680158 13.803661 18 C 5.985542 4.761312 5.093289 6.930869 13.792296 19 C 5.960978 4.300018 4.660744 6.213829 13.009549 20 C 5.277113 3.565673 3.633180 5.095610 12.195641 21 C 5.811826 4.647528 3.791677 2.385436 9.960083 22 C 6.765528 5.870086 4.854160 1.346838 8.930318 23 C 8.471718 7.995267 6.810542 2.311801 7.791412 24 C 8.889609 8.051661 7.005057 1.342349 6.876051 25 C 10.313628 9.362826 8.371075 2.445531 5.400702 26 C 11.300898 10.524575 9.453055 3.727752 4.841859 27 C 12.623012 11.750635 10.723899 4.873302 3.516116 28 C 13.043295 11.944143 11.033227 5.078684 2.596672 29 C 12.204724 10.939595 10.127550 4.232288 3.517499 30 C 10.834953 9.616066 8.775043 2.844645 4.841777 31 C 14.449339 13.298385 12.417980 6.479932 1.163870 32 H 2.156336 2.102914 3.136374 9.009386 16.499752 33 H 2.153226 3.245040 2.137731 6.585336 14.012279 34 H 4.380715 4.267224 3.733724 5.834191 13.225031 35 H 6.814404 5.652278 6.098386 7.866135 14.485024 36 H 6.324843 4.809455 4.209040 2.559802 9.755960 37 H 9.183618 8.888713 7.652913 3.346939 7.723586 38 H 11.139787 10.578669 9.423040 4.085121 5.639529 39 H 13.411812 12.649656 11.575450 5.834869 3.499241 40 H 12.708809 11.289241 10.582682 4.869958 3.500555 41 H 10.255144 8.880775 8.145246 2.485706 5.657811 42 H 4.219301 2.510549 2.057402 4.771886 11.991788 43 H 3.989720 3.243186 2.081199 4.523021 11.796230 11 12 13 14 15 11 C 0.000000 12 C 2.097855 0.000000 13 C 3.487282 2.533074 0.000000 14 C 4.367597 3.299528 1.559946 0.000000 15 C 4.252805 3.831765 2.578907 1.570770 0.000000 16 C 4.427774 4.045391 3.617352 2.577726 1.401542 17 C 4.944772 5.057809 4.761495 3.849465 2.402909 18 C 5.338775 5.808436 5.141914 4.381488 2.810767 19 C 5.168151 5.644240 4.468685 3.879774 2.439623 20 C 4.617329 4.717369 3.187714 2.598334 1.398763 21 C 5.723050 4.671686 2.498955 1.486053 2.456211 22 C 6.867160 5.528879 3.557639 2.580369 3.657031 23 C 8.846563 7.172626 5.619304 4.756437 5.902619 24 C 9.056887 7.609519 5.669604 4.815026 5.817352 25 C 10.423039 9.036175 6.991509 6.187875 7.096958 26 C 11.524920 9.997950 8.111412 7.324924 8.308323 27 C 12.794758 11.323657 9.350132 8.588074 9.508559 28 C 13.071222 11.774095 9.614660 8.875335 9.665337 29 C 12.116835 10.976049 8.696122 7.968705 8.651567 30 C 10.772007 9.605400 7.352715 6.592479 7.317876 31 C 14.447440 13.184076 10.989917 10.272852 11.022329 32 H 1.081500 3.141321 4.475443 5.326793 5.009696 33 H 3.157216 1.079707 2.862730 3.405657 4.219864 34 H 4.569682 3.820783 3.856085 2.805703 2.181772 35 H 6.122115 6.763008 6.214890 5.467007 3.896434 36 H 6.010247 5.286029 2.908072 2.197284 2.686513 37 H 9.667033 7.885519 6.530093 5.704009 6.867433 38 H 11.490552 9.827296 8.153941 7.370795 8.444377 39 H 13.654761 12.101075 10.227703 9.473572 10.438065 40 H 12.512836 11.521065 9.150119 8.461846 9.022364 41 H 10.080186 9.075738 6.725151 5.985010 6.585616 42 H 3.759665 3.343614 1.087051 2.183930 2.840334 43 H 4.118108 2.776418 1.092102 2.162464 3.509302 16 17 18 19 20 16 C 0.000000 17 C 1.389997 0.000000 18 C 2.440742 1.398367 0.000000 19 C 2.810616 2.399748 1.388520 0.000000 20 C 2.397598 2.723534 2.374663 1.371189 0.000000 21 C 3.578129 4.712386 5.019701 4.308511 3.025951 22 C 4.544638 5.718866 6.144893 5.539276 4.329844 23 C 6.512601 7.713189 8.316284 7.866697 6.716282 24 C 6.616555 7.708575 8.082592 7.465903 6.357818 25 C 7.927181 8.931476 9.187027 8.507621 7.476569 26 C 9.050190 10.091610 10.440783 9.830541 8.790027 27 C 10.280441 11.259957 11.519461 10.864038 9.879513 28 C 10.523345 11.401871 11.491918 10.741930 9.839375 29 C 9.580815 10.394663 10.370425 9.549611 8.689969 30 C 8.251694 9.121726 9.164565 8.363325 7.435784 31 C 11.886487 12.717759 12.747270 11.976762 11.126392 32 H 5.087990 5.352105 5.602308 5.501211 5.183159 33 H 4.368133 5.522972 6.420517 6.306733 5.294206 34 H 1.082585 2.133742 3.405931 3.891873 3.399643 35 H 3.404753 2.141285 1.089577 2.180534 3.382082 36 H 3.963969 4.877538 4.875950 3.929550 2.712738 37 H 7.375826 8.584040 9.264650 8.883514 7.746293 38 H 9.090846 10.200206 10.686179 10.165340 9.082285 39 H 11.159067 12.163239 12.483312 11.870472 10.874228 40 H 9.996347 10.712995 10.549625 9.664136 8.896016 41 H 7.589751 8.390769 8.320171 7.446040 6.558957 42 H 4.076667 5.031743 5.114981 4.194404 2.943000 43 H 4.483432 5.720196 6.183069 5.515468 4.197858 21 22 23 24 25 21 C 0.000000 22 C 1.382183 0.000000 23 C 3.805611 2.438569 0.000000 24 C 3.540237 2.236130 1.408845 0.000000 25 C 4.822299 3.621684 2.562537 1.475568 0.000000 26 C 6.043602 4.749420 3.027467 2.514795 1.405285 27 C 7.245553 6.010294 4.415578 3.787287 2.428155 28 C 7.443303 6.358478 5.234127 4.279413 2.804031 29 C 6.495927 5.572446 4.986449 3.768764 2.428381 30 C 5.126617 4.185393 3.809748 2.487806 1.406074 31 C 8.826348 7.775565 6.641383 5.712193 4.236832 32 H 6.657090 7.854191 9.891384 10.057898 11.405311 33 H 4.674300 5.283090 6.611817 7.222341 8.668698 34 H 3.901113 4.644005 6.317724 6.649660 8.023772 35 H 6.058575 7.146086 9.270065 9.004611 10.050558 36 H 1.084083 2.088232 4.471285 3.878172 4.939926 37 H 4.852374 3.501342 1.080826 2.240810 2.946102 38 H 6.226248 4.863756 2.719474 2.752455 2.170101 39 H 8.179201 6.897419 5.066533 4.661863 3.410645 40 H 6.976277 6.213186 5.931727 4.635989 3.411521 41 H 4.499880 3.799423 4.087339 2.679740 2.153192 42 H 2.703832 3.885334 6.094615 5.902696 7.098835 43 H 2.758137 3.451503 5.177313 5.350226 6.665777 26 27 28 29 30 26 C 0.000000 27 C 1.388870 0.000000 28 C 2.416970 1.405008 0.000000 29 C 2.797754 2.434218 1.405896 0.000000 30 C 2.422979 2.797076 2.416470 1.387796 0.000000 31 C 3.726400 2.457323 1.432802 2.458851 3.726333 32 H 12.538057 13.792175 14.021430 13.024155 11.693017 33 H 9.516561 10.870041 11.436204 10.748390 9.379078 34 H 9.032214 10.317089 10.699711 9.870226 8.521629 35 H 11.301132 12.335977 12.256528 11.118004 9.964784 36 H 6.271399 7.347306 7.339203 6.243356 4.940224 37 H 2.888803 4.225215 5.278927 5.317576 4.327429 38 H 1.083855 2.130936 3.390950 3.881477 3.413479 39 H 2.149212 1.083947 2.161463 3.416302 3.881015 40 H 3.881875 3.416053 2.161970 1.084131 2.149134 41 H 3.402121 3.880240 3.400763 2.146193 1.083203 42 H 8.305338 9.458012 9.570888 8.549285 7.259824 43 H 7.677832 8.929904 9.290972 8.479527 7.152582 31 32 33 34 35 31 C 0.000000 32 H 15.384147 0.000000 33 H 12.856612 4.172060 0.000000 34 H 12.089454 5.300542 3.922045 0.000000 35 H 13.469996 6.239408 7.399638 4.269555 0.000000 36 H 8.659931 6.851468 5.457220 4.524058 5.862579 37 H 6.613471 10.726821 7.219441 7.073723 10.204436 38 H 4.586330 12.532328 9.242888 8.944677 11.573830 39 H 2.679916 14.670777 11.581679 11.127694 13.301474 40 H 2.681384 13.371073 11.380028 10.385660 11.240189 41 H 4.602181 10.956173 8.961045 7.973393 9.106029 42 H 10.896743 4.603703 3.842430 4.549428 6.150507 43 H 10.667937 5.145392 2.774352 4.544642 7.264136 36 37 38 39 40 36 H 0.000000 37 H 5.549306 0.000000 38 H 6.626140 2.215104 0.000000 39 H 8.347351 4.664500 2.451800 0.000000 40 H 6.566405 6.342637 4.965565 4.311498 0.000000 41 H 4.134029 4.814705 4.308456 4.964185 2.477400 42 H 2.688971 7.067797 8.478489 10.389350 8.886988 43 H 3.310106 6.007114 7.641861 9.750458 9.011574 41 42 43 41 H 0.000000 42 H 6.525099 0.000000 43 H 6.646234 1.781528 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): 0.3099547 0.0578094 0.0546221 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 2787.7180582414 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67606.chk" B after Tr= 0.000197 -0.000112 0.000060 Rot= 1.000000 0.000002 -0.000001 -0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3049. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1789 1279. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 3.90D-15 for 3346 1787. Error on total polarization charges = 0.01037 SCF Done: E(RB3LYP) = -1754.75193615 A.U. after 6 cycles NFock= 6 Conv=0.50D-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 -0.000000623 0.000001201 -0.000001170 2 9 -0.000001228 0.000001624 -0.000000317 3 9 -0.000001467 -0.000001058 -0.000001648 4 8 -0.000000877 0.000001110 0.000000485 5 1 -0.000001226 0.000000500 -0.000000743 6 7 -0.000001729 -0.000000064 -0.000001299 7 7 -0.000000409 0.000000521 0.000000755 8 7 0.000000216 -0.000000681 -0.000001610 9 7 -0.000000164 0.000000847 0.000001509 10 7 0.000001710 -0.000000628 0.000000351 11 6 -0.000000285 -0.000002293 0.000000165 12 6 -0.000001630 -0.000000509 0.000000653 13 6 0.000000826 0.000000175 -0.000000400 14 6 -0.000001664 -0.000002345 0.000000577 15 6 -0.000001336 0.000002659 -0.000002281 16 6 -0.000000237 -0.000000294 0.000001033 17 6 0.000000916 0.000002922 0.000001781 18 6 -0.000000333 0.000001457 -0.000000034 19 6 -0.000000179 0.000001203 -0.000000463 20 6 0.000004964 0.000001052 0.000003931 21 6 0.000000808 0.000000613 0.000000182 22 6 -0.000000033 -0.000003015 -0.000001285 23 6 -0.000001434 -0.000000984 0.000000568 24 6 0.000000534 0.000000178 -0.000001141 25 6 0.000000374 -0.000000264 -0.000000364 26 6 -0.000000389 -0.000000474 0.000001075 27 6 0.000000538 -0.000001265 -0.000000660 28 6 0.000001020 -0.000000140 0.000000118 29 6 0.000001340 -0.000000561 0.000000400 30 6 0.000000917 0.000000201 0.000000525 31 6 0.000001315 -0.000000399 0.000000536 32 1 -0.000000557 -0.000000359 -0.000000084 33 1 -0.000001270 -0.000000903 -0.000001195 34 1 -0.000000981 0.000001282 -0.000000743 35 1 0.000001280 0.000002613 0.000000842 36 1 0.000000555 -0.000000285 0.000000641 37 1 -0.000001100 -0.000000076 -0.000000560 38 1 -0.000000606 -0.000000367 -0.000000385 39 1 0.000000048 -0.000000619 -0.000000086 40 1 0.000001880 -0.000000231 0.000000575 41 1 0.000001210 -0.000000251 0.000000560 42 1 -0.000000141 -0.000000946 -0.000000152 43 1 -0.000000557 -0.000001147 -0.000000641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004964 RMS 0.000001184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003371 RMS 0.000000426 Search for a local minimum. Step number 23 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -5.07D-10 DEPred=-3.93D-10 R= 1.29D+00 Trust test= 1.29D+00 RLast= 4.94D-04 DXMaxT set to 1.34D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00042 0.00276 0.00296 0.00725 0.00979 Eigenvalues --- 0.01182 0.01487 0.01492 0.01606 0.01733 Eigenvalues --- 0.01753 0.01769 0.01950 0.02016 0.02018 Eigenvalues --- 0.02061 0.02083 0.02088 0.02098 0.02127 Eigenvalues --- 0.02129 0.02159 0.02161 0.02165 0.02240 Eigenvalues --- 0.02282 0.02305 0.02358 0.02414 0.02455 Eigenvalues --- 0.02494 0.03687 0.04106 0.04750 0.04998 Eigenvalues --- 0.05482 0.06480 0.06774 0.07087 0.07481 Eigenvalues --- 0.07888 0.08261 0.09473 0.12277 0.12966 Eigenvalues --- 0.14855 0.15775 0.15901 0.15979 0.16000 Eigenvalues --- 0.16002 0.16007 0.16016 0.16064 0.16133 Eigenvalues --- 0.16390 0.17467 0.19382 0.21361 0.22036 Eigenvalues --- 0.22563 0.22937 0.23207 0.23723 0.23903 Eigenvalues --- 0.23960 0.24068 0.24224 0.24868 0.24995 Eigenvalues --- 0.25033 0.25213 0.25455 0.25713 0.25787 Eigenvalues --- 0.26600 0.28118 0.31242 0.33094 0.33854 Eigenvalues --- 0.34423 0.34707 0.35025 0.35157 0.35303 Eigenvalues --- 0.35384 0.35400 0.35506 0.35580 0.35749 Eigenvalues --- 0.35919 0.35999 0.36343 0.37748 0.38818 Eigenvalues --- 0.39050 0.39676 0.40911 0.41284 0.41900 Eigenvalues --- 0.42465 0.42754 0.44641 0.44796 0.45058 Eigenvalues --- 0.45744 0.46070 0.46116 0.46603 0.47718 Eigenvalues --- 0.48334 0.49603 0.50478 0.50594 0.51118 Eigenvalues --- 0.52701 0.53290 0.53964 0.54858 0.57518 Eigenvalues --- 0.58945 0.65045 1.26120 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.45106867D-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: 0.98190 0.01810 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004832 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 3.38088 -0.00000 0.00000 -0.00001 -0.00001 3.38087 R2 3.20038 0.00000 0.00000 0.00000 0.00000 3.20038 R3 2.56536 0.00000 -0.00000 0.00000 0.00000 2.56536 R4 2.61859 -0.00000 0.00000 -0.00001 -0.00001 2.61858 R5 1.83168 0.00000 -0.00000 0.00000 0.00000 1.83168 R6 2.68141 -0.00000 -0.00000 -0.00000 -0.00000 2.68141 R7 2.57928 -0.00000 0.00000 -0.00000 -0.00000 2.57928 R8 2.50306 0.00000 -0.00000 0.00000 0.00000 2.50307 R9 2.57742 -0.00000 -0.00000 -0.00000 -0.00000 2.57742 R10 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R11 2.55467 -0.00000 0.00000 -0.00000 -0.00000 2.55467 R12 2.73975 -0.00000 -0.00000 0.00000 0.00000 2.73976 R13 2.54516 0.00000 -0.00000 0.00000 0.00000 2.54516 R14 2.53667 -0.00000 0.00000 -0.00000 -0.00000 2.53667 R15 2.19940 -0.00000 0.00000 -0.00000 -0.00000 2.19940 R16 2.04374 -0.00000 -0.00000 0.00000 -0.00000 2.04374 R17 2.04035 -0.00000 -0.00000 -0.00000 -0.00000 2.04035 R18 2.94787 0.00000 -0.00000 0.00001 0.00001 2.94788 R19 2.05423 -0.00000 -0.00000 0.00000 0.00000 2.05423 R20 2.06377 -0.00000 -0.00000 0.00000 0.00000 2.06377 R21 2.96833 0.00000 0.00000 0.00000 0.00000 2.96833 R22 2.80823 -0.00000 0.00000 -0.00000 -0.00000 2.80823 R23 2.64853 -0.00000 -0.00000 0.00000 0.00000 2.64853 R24 2.64328 -0.00000 -0.00000 -0.00000 -0.00000 2.64328 R25 2.62671 -0.00000 -0.00000 0.00000 0.00000 2.62672 R26 2.04579 -0.00000 -0.00000 0.00000 0.00000 2.04579 R27 2.64253 -0.00000 0.00000 -0.00000 -0.00000 2.64253 R28 2.62392 -0.00000 -0.00000 -0.00000 -0.00000 2.62392 R29 2.05900 -0.00000 -0.00000 -0.00000 -0.00000 2.05900 R30 2.59117 0.00000 -0.00000 0.00000 0.00000 2.59118 R31 2.61195 -0.00000 0.00000 -0.00000 -0.00000 2.61195 R32 2.04862 -0.00000 -0.00000 0.00000 0.00000 2.04862 R33 2.66233 0.00000 -0.00000 0.00000 0.00000 2.66233 R34 2.04246 -0.00000 -0.00000 -0.00000 -0.00000 2.04246 R35 2.78842 0.00000 0.00000 -0.00000 -0.00000 2.78842 R36 2.65560 0.00000 -0.00000 0.00000 0.00000 2.65561 R37 2.65709 0.00000 -0.00000 0.00000 0.00000 2.65709 R38 2.62458 -0.00000 0.00000 -0.00000 -0.00000 2.62458 R39 2.04819 -0.00000 -0.00000 0.00000 0.00000 2.04819 R40 2.65508 0.00000 0.00000 0.00000 0.00000 2.65508 R41 2.04836 0.00000 -0.00000 0.00000 0.00000 2.04836 R42 2.65676 -0.00000 0.00000 -0.00000 -0.00000 2.65676 R43 2.70760 0.00000 -0.00000 0.00000 0.00000 2.70760 R44 2.62255 -0.00000 -0.00000 0.00000 0.00000 2.62255 R45 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 R46 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 A1 1.55060 -0.00000 -0.00000 0.00000 0.00000 1.55060 A2 1.90958 0.00000 0.00000 -0.00000 -0.00000 1.90957 A3 1.78924 -0.00000 0.00000 -0.00000 -0.00000 1.78924 A4 1.78548 -0.00000 -0.00000 -0.00000 -0.00000 1.78548 A5 1.91152 0.00000 0.00000 0.00000 0.00000 1.91153 A6 2.11330 -0.00000 0.00000 -0.00000 -0.00000 2.11329 A7 2.25807 -0.00000 -0.00000 -0.00000 -0.00000 2.25807 A8 1.96370 -0.00000 -0.00000 -0.00000 -0.00000 1.96370 A9 2.01092 0.00000 -0.00000 0.00000 0.00000 2.01093 A10 2.15050 -0.00000 0.00000 -0.00000 -0.00000 2.15050 A11 2.12173 -0.00000 -0.00000 -0.00000 -0.00000 2.12173 A12 1.92760 -0.00000 -0.00000 -0.00000 -0.00000 1.92760 A13 2.21428 -0.00000 0.00000 -0.00000 -0.00000 2.21428 A14 2.14130 0.00000 -0.00000 0.00000 0.00000 2.14131 A15 1.96616 -0.00000 0.00000 -0.00000 -0.00000 1.96616 A16 1.87670 0.00000 0.00000 -0.00000 -0.00000 1.87670 A17 1.90433 -0.00000 -0.00000 -0.00000 -0.00000 1.90433 A18 1.91813 -0.00000 0.00000 -0.00000 -0.00000 1.91813 A19 1.88410 -0.00000 -0.00000 0.00000 0.00000 1.88410 A20 1.91422 0.00000 -0.00000 0.00000 0.00000 1.91422 A21 1.83070 0.00000 -0.00000 0.00000 0.00000 1.83070 A22 1.95395 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0.00001 0.00001 2.04406 A41 2.08367 -0.00000 0.00000 0.00000 0.00000 2.08367 A42 2.15482 -0.00000 0.00000 -0.00001 -0.00001 2.15481 A43 2.23723 -0.00000 -0.00000 -0.00000 -0.00000 2.23723 A44 2.03567 0.00000 -0.00000 0.00001 0.00001 2.03568 A45 2.01028 -0.00000 0.00000 -0.00000 -0.00000 2.01027 A46 1.96163 0.00000 -0.00000 0.00000 0.00000 1.96163 A47 2.19346 0.00000 -0.00000 0.00000 0.00000 2.19346 A48 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A49 1.95355 -0.00000 -0.00000 -0.00000 -0.00000 1.95354 A50 2.09841 0.00000 0.00000 0.00000 0.00000 2.09842 A51 2.23121 0.00000 -0.00000 -0.00000 -0.00000 2.23121 A52 1.99526 0.00000 0.00000 0.00000 0.00000 1.99526 A53 2.10044 -0.00000 0.00000 -0.00000 -0.00000 2.10044 A54 2.18746 -0.00000 -0.00000 -0.00000 -0.00000 2.18746 A55 2.12204 -0.00000 -0.00000 -0.00000 -0.00000 2.12204 A56 2.08332 0.00000 -0.00000 0.00000 0.00000 2.08332 A57 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A58 2.10639 0.00000 -0.00000 0.00000 0.00000 2.10639 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0.00000 0.00000 0.00381 D76 3.13674 0.00000 -0.00000 0.00000 0.00000 3.13674 D77 -3.13167 -0.00000 0.00000 0.00000 0.00000 -3.13166 D78 0.00127 -0.00000 0.00000 0.00000 0.00000 0.00127 D79 -3.09304 -0.00000 0.00000 0.00004 0.00004 -3.09300 D80 0.04870 -0.00000 0.00000 0.00004 0.00004 0.04874 D81 0.05769 0.00000 0.00000 0.00004 0.00004 0.05773 D82 -3.08375 0.00000 0.00000 0.00004 0.00004 -3.08371 D83 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13942 D84 0.00630 -0.00000 0.00000 0.00000 0.00000 0.00631 D85 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00202 D86 -3.13544 -0.00000 0.00000 0.00000 0.00000 -3.13544 D87 3.13957 -0.00000 -0.00000 0.00000 0.00000 3.13957 D88 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D89 -0.00187 0.00000 -0.00000 -0.00000 -0.00000 -0.00187 D90 3.14086 0.00000 -0.00000 -0.00000 -0.00000 3.14086 D91 -0.00066 0.00000 -0.00000 0.00000 0.00000 -0.00066 D92 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14090 D93 3.13689 0.00000 -0.00000 -0.00000 -0.00000 3.13689 D94 -0.00335 0.00000 -0.00000 -0.00000 -0.00000 -0.00336 D95 -0.00086 -0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D96 3.14109 -0.00000 -0.00000 -0.00000 -0.00000 3.14109 D97 3.13939 -0.00000 -0.00000 -0.00000 -0.00000 3.13938 D98 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D99 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D100 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D101 -3.14095 -0.00000 -0.00000 -0.00000 -0.00000 -3.14095 D102 0.00016 -0.00000 -0.00000 -0.00000 -0.00000 0.00016 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14082 0.00000 -0.00000 0.00000 0.00000 3.14082 D105 -3.14073 0.00000 0.00000 0.00000 0.00000 -3.14073 D106 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.345368D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176855 5.333953 7.729704 2 9 0 -0.350487 7.448593 1.367884 3 9 0 2.902458 10.173578 4.808664 4 8 0 2.671150 5.922608 5.014274 5 1 0 1.722905 5.726735 4.969828 6 7 0 5.256311 6.050324 1.667058 7 7 0 4.960345 8.130576 2.528003 8 7 0 4.756941 7.180599 3.485303 9 7 0 1.853753 7.720688 8.754299 10 7 0 -0.051466 9.152070 15.999200 11 6 0 5.255778 7.400017 1.463903 12 6 0 4.935172 5.952784 2.948397 13 6 0 4.377374 7.547826 4.835503 14 6 0 2.858697 7.325546 5.114163 15 6 0 1.977442 8.111053 4.077973 16 6 0 1.169528 7.414316 3.169044 17 6 0 0.428374 8.136752 2.241212 18 6 0 0.421242 9.534942 2.220234 19 6 0 1.247343 10.222979 3.098954 20 6 0 2.010631 9.506284 3.984339 21 6 0 2.502914 7.840386 6.462017 22 6 0 2.170113 7.117733 7.592259 23 6 0 1.760334 5.492575 9.363573 24 6 0 1.630379 6.842632 9.744764 25 6 0 1.271555 7.317343 11.095021 26 6 0 1.088560 6.424436 12.164627 27 6 0 0.748422 6.891507 13.427602 28 6 0 0.585693 8.270604 13.641287 29 6 0 0.768189 9.172783 12.578597 30 6 0 1.107807 8.695530 11.320476 31 6 0 0.234221 8.756794 14.942444 32 1 0 5.485048 7.855660 0.510244 33 1 0 4.821759 5.044137 3.520469 34 1 0 1.137876 6.332796 3.132948 35 1 0 -0.268709 10.037106 1.542755 36 1 0 2.502298 8.917316 6.586347 37 1 0 1.621828 4.613969 9.977618 38 1 0 1.213211 5.356998 12.023986 39 1 0 0.609757 6.195983 14.247333 40 1 0 0.642957 10.236845 12.744218 41 1 0 1.248973 9.385942 10.497839 42 1 0 4.629138 8.596394 4.972614 43 1 0 4.942331 6.938306 5.544020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164630 0.000000 3 F 5.699206 5.463164 0.000000 4 O 2.822128 4.975448 4.262221 0.000000 5 H 2.824405 4.498639 4.603448 0.969283 0.000000 6 N 6.837537 5.786264 5.693113 4.231220 4.847469 7 N 6.528906 5.478678 3.689196 4.036964 4.714019 8 N 5.299235 5.535441 3.761425 2.875903 3.677351 9 N 2.617383 7.713096 4.762824 4.229542 4.279626 10 N 9.376993 14.733182 11.618831 11.769056 11.684535 11 C 7.280704 5.607297 4.941475 4.633376 5.250959 12 C 5.554472 5.716087 5.040597 3.065053 3.802097 13 C 4.256750 5.864034 3.011756 2.363153 3.221897 14 C 3.357440 4.934431 2.864705 1.418939 1.966482 15 C 4.592079 3.633551 2.375620 2.479351 2.558352 16 C 5.112949 2.357074 3.647592 2.808013 2.529225 17 C 6.405967 1.357531 4.106283 4.197898 3.863850 18 C 7.147360 2.382209 3.642014 5.090944 4.874119 19 C 6.797824 3.639626 2.380116 4.918218 4.893111 20 C 5.609254 4.081030 1.385694 3.786791 3.916499 21 C 2.827641 5.851973 2.887385 2.408763 2.702326 22 C 1.789080 6.723521 4.197966 2.885372 3.002002 23 C 1.693570 8.497801 6.630493 4.464406 4.400140 24 C 2.575891 8.629203 6.089209 4.930232 4.904468 25 C 4.009833 9.862324 7.094801 6.393719 6.344426 26 C 4.694899 10.940266 8.453193 7.340570 7.256329 27 C 6.077206 12.122489 9.470900 8.684454 8.593035 28 C 6.789884 12.336473 9.327590 9.180827 9.108168 29 C 6.342926 11.397559 8.119640 8.450082 8.407145 30 C 5.033558 10.135856 6.914412 7.064088 7.037246 31 C 8.216647 13.649980 10.574510 10.608478 10.528557 32 H 8.332092 5.912251 5.524394 5.651637 6.210792 33 H 4.979676 6.096488 5.626218 2.761935 3.488478 34 H 4.817399 2.564308 4.546800 2.461417 2.020816 35 H 8.147317 2.595702 4.554238 6.133784 5.855822 36 H 3.775403 6.126000 2.213251 3.386473 3.660654 37 H 2.424778 9.276457 7.698529 5.239122 5.130929 38 H 4.401135 10.971437 8.838205 7.182031 7.082205 39 H 6.758578 12.975797 10.496010 9.464326 9.355821 40 H 7.178895 11.755095 8.251204 9.081754 9.052542 41 H 4.994212 9.469302 5.976713 6.639787 6.646301 42 H 4.925318 6.253654 2.344315 3.314300 4.084255 43 H 3.872857 6.761245 3.894716 2.543725 3.487450 6 7 8 9 10 6 N 0.000000 7 N 2.270743 0.000000 8 N 2.198387 1.363911 0.000000 9 N 8.037196 6.970344 6.040077 0.000000 10 N 15.594987 14.409540 13.550096 7.626749 0.000000 11 C 1.364897 1.324124 2.093571 8.051489 15.572777 12 C 1.324566 2.218139 1.351874 6.806550 14.332670 13 C 3.613043 2.450308 1.449816 4.664281 12.116780 14 C 4.388312 3.428297 2.505499 3.796925 11.414432 15 C 4.561809 3.361621 2.990421 4.694221 12.137373 16 C 4.562700 3.910787 3.608902 5.635345 13.004750 17 C 5.290729 4.541040 4.604181 6.680203 13.803744 18 C 5.985521 4.761347 5.093292 6.930918 13.792387 19 C 5.960973 4.300060 4.660753 6.213865 13.009616 20 C 5.277110 3.565712 3.633190 5.095633 12.195679 21 C 5.811811 4.647542 3.791673 2.385434 9.960082 22 C 6.765500 5.870088 4.854144 1.346840 8.930319 23 C 8.471675 7.995257 6.810517 2.311802 7.791410 24 C 8.889571 8.051653 7.005032 1.342348 6.876051 25 C 10.313588 9.362815 8.371047 2.445530 5.400702 26 C 11.300843 10.524550 9.453014 3.727750 4.841859 27 C 12.622957 11.750610 10.723857 4.873300 3.516117 28 C 13.043254 11.944131 11.033197 5.078684 2.596672 29 C 12.204699 10.939598 10.127534 4.232290 3.517498 30 C 10.834929 9.616070 8.775029 2.844647 4.841776 31 C 14.449299 13.298374 12.417950 6.479933 1.163870 32 H 2.156335 2.102913 3.136371 9.009383 16.499740 33 H 2.153225 3.245042 2.137734 6.585285 14.012215 34 H 4.380654 4.267229 3.733706 5.834237 13.225101 35 H 6.814377 5.652308 6.098384 7.866194 14.485139 36 H 6.324842 4.809481 4.209047 2.559794 9.755953 37 H 9.183572 8.888700 7.652887 3.346939 7.723582 38 H 11.139718 10.578631 9.422985 4.085116 5.639531 39 H 13.411749 12.649623 11.575401 5.834867 3.499244 40 H 12.708795 11.289254 10.582675 4.869961 3.500552 41 H 10.255135 8.880795 8.145247 2.485711 5.657809 42 H 4.219303 2.510539 2.057402 4.771873 11.991765 43 H 3.989728 3.243176 2.081199 4.522979 11.796167 11 12 13 14 15 11 C 0.000000 12 C 2.097855 0.000000 13 C 3.487280 2.533073 0.000000 14 C 4.367601 3.299510 1.559949 0.000000 15 C 4.252813 3.831740 2.578904 1.570771 0.000000 16 C 4.427770 4.045347 3.617345 2.577724 1.401542 17 C 4.944776 5.057771 4.761488 3.849464 2.402907 18 C 5.338790 5.808411 5.141910 4.381489 2.810768 19 C 5.168176 5.644227 4.468684 3.879774 2.439621 20 C 4.617352 4.717359 3.187712 2.598333 1.398763 21 C 5.723052 4.671664 2.498948 1.486053 2.456226 22 C 6.867150 5.528843 3.557623 2.580366 3.657049 23 C 8.846539 7.172578 5.619286 4.756434 5.902637 24 C 9.056868 7.609474 5.669579 4.815022 5.817376 25 C 10.423017 9.036127 6.991480 6.187870 7.096985 26 C 11.524884 9.997888 8.111372 7.324918 8.308354 27 C 12.794723 11.323595 9.350092 8.588068 9.508593 28 C 13.071201 11.774046 9.614629 8.875332 9.665371 29 C 12.116830 10.976014 8.696103 7.968706 8.651599 30 C 10.772003 9.605367 7.352698 6.592480 7.317904 31 C 14.447420 13.184027 10.989886 10.272850 11.022365 32 H 1.081500 3.141320 4.475441 5.326802 5.009712 33 H 3.157214 1.079707 2.862734 3.405628 4.219825 34 H 4.569660 3.820723 3.856078 2.805707 2.181776 35 H 6.122125 6.762980 6.214885 5.467009 3.896435 36 H 6.010264 5.286019 2.908069 2.197288 2.686535 37 H 9.667006 7.885469 6.530077 5.704006 6.867450 38 H 11.490501 9.827220 8.153891 7.370784 8.444405 39 H 13.654717 12.101005 10.227657 9.473565 10.438100 40 H 12.512842 11.521041 9.150108 8.461850 9.022396 41 H 10.080197 9.075721 6.725148 5.985016 6.585642 42 H 3.759660 3.343618 1.087051 2.183930 2.840321 43 H 4.118103 2.776430 1.092102 2.162467 3.509301 16 17 18 19 20 16 C 0.000000 17 C 1.389998 0.000000 18 C 2.440743 1.398365 0.000000 19 C 2.810614 2.399744 1.388520 0.000000 20 C 2.397601 2.723535 2.374668 1.371192 0.000000 21 C 3.578146 4.712403 5.019722 4.308526 3.025962 22 C 4.544663 5.718894 6.144925 5.539300 4.329860 23 C 6.512629 7.713224 8.316321 7.866723 6.716298 24 C 6.616593 7.708622 8.082642 7.465940 6.357840 25 C 7.927227 8.931534 9.187090 8.507666 7.476596 26 C 9.050245 10.091681 10.440858 9.830593 8.790057 27 C 10.280500 11.260035 11.519544 10.864097 9.879546 28 C 10.523401 11.401946 11.492000 10.741990 9.839410 29 C 9.580865 10.394727 10.370497 9.549667 8.690003 30 C 8.251738 9.121782 9.164628 8.363373 7.435813 31 C 11.886547 12.717840 12.747358 11.976827 11.126429 32 H 5.087997 5.352122 5.602337 5.501250 5.183191 33 H 4.368071 5.522915 6.420475 6.306704 5.294183 34 H 1.082586 2.133739 3.405929 3.891871 3.399646 35 H 3.404757 2.141288 1.089577 2.180532 3.382085 36 H 3.963993 4.877564 4.875982 3.929577 2.712759 37 H 7.375853 8.584073 9.264685 8.883538 7.746309 38 H 9.090900 10.200278 10.686252 10.165389 9.082311 39 H 11.159130 12.163323 12.483401 11.870534 10.874262 40 H 9.996395 10.713056 10.549695 9.664191 8.896051 41 H 7.589787 8.390813 8.320222 7.446082 6.558985 42 H 4.076650 5.031723 5.114964 4.194391 2.942986 43 H 4.483430 5.720194 6.183067 5.515465 4.197854 21 22 23 24 25 21 C 0.000000 22 C 1.382183 0.000000 23 C 3.805610 2.438568 0.000000 24 C 3.540234 2.236129 1.408846 0.000000 25 C 4.822296 3.621684 2.562537 1.475567 0.000000 26 C 6.043597 4.749418 3.027465 2.514794 1.405286 27 C 7.245549 6.010292 4.415576 3.787285 2.428156 28 C 7.443302 6.358478 5.234125 4.279412 2.804030 29 C 6.495929 5.572449 4.986448 3.768764 2.428381 30 C 5.126619 4.185397 3.809749 2.487807 1.406074 31 C 8.826348 7.775566 6.641381 5.712193 4.236832 32 H 6.657099 7.854188 9.891365 10.057886 11.405298 33 H 4.674266 5.283039 6.611754 7.222281 8.668636 34 H 3.901136 4.644039 6.317762 6.649708 8.023828 35 H 6.058598 7.146124 9.270112 9.004674 10.050636 36 H 1.084083 2.088230 4.471280 3.878164 4.939917 37 H 4.852374 3.501341 1.080825 2.240810 2.946101 38 H 6.226239 4.863749 2.719470 2.752451 2.170100 39 H 8.179196 6.897416 5.066530 4.661861 3.410645 40 H 6.976281 6.213191 5.931727 4.635990 3.411521 41 H 4.499886 3.799430 4.087341 2.679743 2.153192 42 H 2.703830 3.885329 6.094608 5.902682 7.098817 43 H 2.758120 3.451474 5.177280 5.350181 6.665724 26 27 28 29 30 26 C 0.000000 27 C 1.388869 0.000000 28 C 2.416969 1.405009 0.000000 29 C 2.797753 2.434218 1.405896 0.000000 30 C 2.422980 2.797076 2.416470 1.387796 0.000000 31 C 3.726400 2.457324 1.432802 2.458850 3.726333 32 H 12.538028 13.792149 14.021418 13.024159 11.693021 33 H 9.516484 10.869965 11.436141 10.748341 9.379031 34 H 9.032279 10.317158 10.699776 9.870283 8.521681 35 H 11.301226 12.336082 12.256631 11.118094 9.964861 36 H 6.271389 7.347296 7.339196 6.243353 4.940220 37 H 2.888800 4.225210 5.278922 5.317572 4.327427 38 H 1.083855 2.130936 3.390951 3.881476 3.413479 39 H 2.149211 1.083947 2.161463 3.416302 3.881016 40 H 3.881875 3.416053 2.161970 1.084131 2.149134 41 H 3.402122 3.880241 3.400762 2.146193 1.083203 42 H 8.305308 9.457982 9.570866 8.549276 7.259818 43 H 7.677763 8.929834 9.290912 8.479483 7.152542 31 32 33 34 35 31 C 0.000000 32 H 15.384136 0.000000 33 H 12.856549 4.172058 0.000000 34 H 12.089523 5.300528 3.921965 0.000000 35 H 13.470108 6.239432 7.399592 4.269556 0.000000 36 H 8.659925 6.851492 5.457199 4.524086 5.862612 37 H 6.613467 10.726799 7.219376 7.073761 10.204482 38 H 4.586331 12.532285 9.242797 8.944742 11.573923 39 H 2.679918 14.670740 11.581595 11.127767 13.301587 40 H 2.681383 13.371089 11.379989 10.385714 11.240276 41 H 4.602180 10.956193 8.961014 7.973436 9.106091 42 H 10.896721 4.603696 3.842441 4.549413 6.150487 43 H 10.667876 5.145385 2.774378 4.544644 7.264133 36 37 38 39 40 36 H 0.000000 37 H 5.549301 0.000000 38 H 6.626125 2.215102 0.000000 39 H 8.347340 4.664495 2.451801 0.000000 40 H 6.566406 6.342633 4.965565 4.311499 0.000000 41 H 4.134030 4.814704 4.308457 4.964186 2.477399 42 H 2.688972 7.067792 8.478448 10.389312 8.886987 43 H 3.310089 6.007086 7.641782 9.750380 9.011539 41 42 43 41 H 0.000000 42 H 6.525106 0.000000 43 H 6.646213 1.781530 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): 0.3099558 0.0578092 0.0546220 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 2787.7177078440 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67606.chk" B after Tr= -0.000039 0.000019 -0.000012 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= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2688 624. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3020 857. Error on total polarization charges = 0.01037 SCF Done: E(RB3LYP) = -1754.75193615 A.U. after 5 cycles NFock= 5 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 -0.000000842 0.000000354 -0.000000462 2 9 -0.000000971 0.000001936 0.000000038 3 9 0.000000577 -0.000000118 -0.000000005 4 8 -0.000001825 0.000000779 0.000000209 5 1 -0.000000414 0.000000542 -0.000000446 6 7 -0.000001134 -0.000000067 -0.000000427 7 7 -0.000000624 -0.000000618 0.000000125 8 7 -0.000000265 -0.000000406 0.000000197 9 7 0.000000085 0.000000182 0.000000911 10 7 0.000001584 -0.000000430 0.000000906 11 6 -0.000000279 -0.000001233 -0.000001078 12 6 -0.000001795 -0.000000729 -0.000000650 13 6 0.000000615 -0.000000684 -0.000000638 14 6 -0.000000014 -0.000001516 0.000000140 15 6 -0.000000917 0.000001899 -0.000001148 16 6 -0.000000445 0.000000872 0.000000155 17 6 0.000000161 0.000001418 0.000000533 18 6 0.000000382 0.000002321 0.000000487 19 6 0.000000985 0.000001126 0.000000548 20 6 0.000001316 0.000000355 0.000001233 21 6 -0.000000059 0.000000501 0.000000677 22 6 -0.000000115 -0.000001421 -0.000001140 23 6 -0.000001121 -0.000000187 0.000000170 24 6 0.000000339 -0.000000315 -0.000001228 25 6 0.000000160 -0.000000511 0.000000385 26 6 -0.000000099 -0.000000566 0.000000077 27 6 0.000000327 -0.000001091 0.000000074 28 6 0.000000918 -0.000000103 0.000000621 29 6 0.000001365 -0.000000129 0.000000293 30 6 0.000000971 -0.000000104 0.000000418 31 6 0.000001507 -0.000000835 -0.000000333 32 1 -0.000000538 -0.000000325 -0.000000151 33 1 -0.000001447 -0.000000536 -0.000000855 34 1 -0.000000856 0.000001338 -0.000000027 35 1 0.000000893 0.000002160 0.000000751 36 1 0.000000666 -0.000000272 0.000000121 37 1 -0.000001126 -0.000000129 -0.000000634 38 1 -0.000000653 -0.000000241 -0.000000255 39 1 0.000000039 -0.000000487 -0.000000216 40 1 0.000001915 -0.000000416 0.000000573 41 1 0.000001235 -0.000000269 0.000000496 42 1 0.000000127 -0.000001091 0.000000002 43 1 -0.000000627 -0.000000953 -0.000000448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002321 RMS 0.000000832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000914 RMS 0.000000199 Search for a local minimum. Step number 24 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -1.25D-10 DEPred=-1.35D-10 R= 9.30D-01 Trust test= 9.30D-01 RLast= 1.64D-04 DXMaxT set to 1.34D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00040 0.00261 0.00347 0.00681 0.00959 Eigenvalues --- 0.01191 0.01492 0.01502 0.01591 0.01734 Eigenvalues --- 0.01755 0.01777 0.01952 0.02014 0.02019 Eigenvalues --- 0.02021 0.02083 0.02087 0.02103 0.02127 Eigenvalues --- 0.02130 0.02159 0.02165 0.02169 0.02241 Eigenvalues --- 0.02283 0.02307 0.02383 0.02420 0.02454 Eigenvalues --- 0.02493 0.03650 0.04281 0.04739 0.05026 Eigenvalues --- 0.05485 0.06484 0.06779 0.07090 0.07482 Eigenvalues --- 0.07834 0.08261 0.09458 0.11806 0.12833 Eigenvalues --- 0.14500 0.15782 0.15884 0.15980 0.16000 Eigenvalues --- 0.16004 0.16007 0.16024 0.16089 0.16135 Eigenvalues --- 0.16355 0.17410 0.19173 0.20359 0.22035 Eigenvalues --- 0.22521 0.22914 0.23110 0.23705 0.23799 Eigenvalues --- 0.24005 0.24094 0.24251 0.24909 0.24992 Eigenvalues --- 0.25026 0.25179 0.25337 0.25786 0.25934 Eigenvalues --- 0.26554 0.28218 0.31298 0.33096 0.33920 Eigenvalues --- 0.34425 0.34671 0.35027 0.35170 0.35295 Eigenvalues --- 0.35382 0.35400 0.35514 0.35582 0.35765 Eigenvalues --- 0.35927 0.36016 0.36346 0.37365 0.38850 Eigenvalues --- 0.39052 0.39575 0.40916 0.41355 0.41894 Eigenvalues --- 0.42425 0.43129 0.44742 0.44790 0.45190 Eigenvalues --- 0.45781 0.46080 0.46125 0.46750 0.47544 Eigenvalues --- 0.48148 0.49263 0.50501 0.50606 0.51094 Eigenvalues --- 0.52599 0.53083 0.54014 0.54866 0.58544 Eigenvalues --- 0.58766 0.65465 1.26483 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.91320790D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.96601121D-04 Quartic linear search produced a step of 0.00374. Iteration 1 RMS(Cart)= 0.00014289 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 3.38087 -0.00000 -0.00000 -0.00001 -0.00001 3.38087 R2 3.20038 0.00000 0.00000 0.00000 0.00000 3.20038 R3 2.56536 0.00000 0.00000 0.00000 0.00000 2.56536 R4 2.61858 -0.00000 -0.00000 -0.00001 -0.00001 2.61858 R5 1.83168 -0.00000 0.00000 0.00000 0.00000 1.83168 R6 2.68141 -0.00000 -0.00000 -0.00000 -0.00000 2.68140 R7 2.57928 -0.00000 -0.00000 -0.00000 -0.00000 2.57928 R8 2.50307 0.00000 0.00000 0.00000 0.00000 2.50307 R9 2.57742 -0.00000 -0.00000 -0.00000 -0.00000 2.57742 R10 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R11 2.55467 -0.00000 -0.00000 -0.00000 -0.00000 2.55467 R12 2.73976 -0.00000 0.00000 0.00000 0.00000 2.73976 R13 2.54516 0.00000 0.00000 0.00000 0.00000 2.54516 R14 2.53667 -0.00000 -0.00000 -0.00000 -0.00000 2.53667 R15 2.19940 0.00000 -0.00000 -0.00000 -0.00000 2.19940 R16 2.04374 -0.00000 -0.00000 -0.00000 -0.00000 2.04374 R17 2.04035 -0.00000 -0.00000 -0.00000 -0.00000 2.04035 R18 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R19 2.05423 -0.00000 0.00000 -0.00000 -0.00000 2.05423 R20 2.06377 -0.00000 0.00000 0.00000 0.00000 2.06377 R21 2.96833 0.00000 0.00000 0.00000 0.00000 2.96833 R22 2.80823 0.00000 -0.00000 -0.00000 -0.00000 2.80823 R23 2.64853 -0.00000 0.00000 0.00000 0.00000 2.64853 R24 2.64328 -0.00000 -0.00000 -0.00000 -0.00000 2.64328 R25 2.62672 -0.00000 0.00000 0.00000 0.00000 2.62672 R26 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R27 2.64253 0.00000 -0.00000 -0.00000 -0.00000 2.64253 R28 2.62392 0.00000 -0.00000 -0.00000 -0.00000 2.62392 R29 2.05900 -0.00000 -0.00000 -0.00000 -0.00000 2.05900 R30 2.59118 -0.00000 0.00000 0.00000 0.00000 2.59118 R31 2.61195 -0.00000 -0.00000 0.00000 0.00000 2.61195 R32 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R33 2.66233 -0.00000 0.00000 0.00000 0.00000 2.66234 R34 2.04246 -0.00000 -0.00000 -0.00000 -0.00000 2.04246 R35 2.78842 0.00000 -0.00000 0.00000 0.00000 2.78842 R36 2.65561 0.00000 0.00000 0.00000 0.00000 2.65561 R37 2.65709 0.00000 0.00000 0.00000 0.00000 2.65709 R38 2.62458 -0.00000 -0.00000 -0.00000 -0.00000 2.62458 R39 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R40 2.65508 0.00000 0.00000 0.00000 0.00000 2.65508 R41 2.04836 -0.00000 0.00000 0.00000 0.00000 2.04836 R42 2.65676 0.00000 -0.00000 -0.00000 -0.00000 2.65676 R43 2.70760 -0.00000 0.00000 0.00000 0.00000 2.70760 R44 2.62255 -0.00000 0.00000 -0.00000 -0.00000 2.62255 R45 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R46 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 A1 1.55060 0.00000 0.00000 0.00000 0.00000 1.55060 A2 1.90957 0.00000 -0.00000 0.00000 0.00000 1.90957 A3 1.78924 0.00000 -0.00000 -0.00000 -0.00000 1.78924 A4 1.78548 0.00000 -0.00000 -0.00000 -0.00000 1.78548 A5 1.91153 -0.00000 0.00000 0.00000 0.00000 1.91153 A6 2.11329 -0.00000 -0.00000 -0.00000 -0.00000 2.11329 A7 2.25807 0.00000 -0.00000 0.00000 0.00000 2.25807 A8 1.96370 -0.00000 -0.00000 -0.00000 -0.00000 1.96370 A9 2.01093 -0.00000 0.00000 0.00000 0.00000 2.01093 A10 2.15050 0.00000 -0.00000 0.00000 0.00000 2.15050 A11 2.12173 -0.00000 -0.00000 -0.00000 -0.00000 2.12173 A12 1.92760 0.00000 -0.00000 -0.00000 -0.00000 1.92760 A13 2.21428 -0.00000 -0.00000 -0.00000 -0.00000 2.21428 A14 2.14131 0.00000 0.00000 0.00000 0.00000 2.14131 A15 1.96616 -0.00000 -0.00000 -0.00000 -0.00000 1.96616 A16 1.87670 0.00000 -0.00000 -0.00000 -0.00000 1.87670 A17 1.90433 0.00000 -0.00000 0.00000 0.00000 1.90434 A18 1.91813 -0.00000 -0.00000 -0.00000 -0.00000 1.91813 A19 1.88410 0.00000 0.00000 0.00000 0.00000 1.88411 A20 1.91422 -0.00000 0.00000 0.00000 0.00000 1.91423 A21 1.83070 0.00000 0.00000 0.00000 0.00000 1.83070 A22 1.95395 0.00000 0.00000 0.00000 0.00000 1.95395 A23 1.95492 -0.00000 -0.00000 -0.00000 -0.00000 1.95492 A24 1.93595 -0.00000 -0.00000 -0.00000 -0.00000 1.93595 A25 1.92382 0.00000 -0.00000 -0.00000 -0.00000 1.92382 A26 1.86581 0.00000 0.00000 0.00000 0.00000 1.86581 A27 2.09742 -0.00000 -0.00000 -0.00000 -0.00000 2.09742 A28 2.12900 -0.00000 -0.00000 -0.00000 -0.00000 2.12900 A29 2.05571 0.00000 0.00000 0.00000 0.00000 2.05571 A30 2.07360 -0.00000 -0.00000 -0.00000 -0.00000 2.07360 A31 2.13543 -0.00000 0.00000 0.00000 0.00000 2.13544 A32 2.07303 0.00000 -0.00000 -0.00000 -0.00000 2.07302 A33 2.06221 -0.00000 -0.00000 -0.00000 -0.00000 2.06221 A34 2.08780 0.00000 -0.00000 -0.00000 -0.00000 2.08780 A35 2.13224 -0.00000 0.00000 0.00000 0.00000 2.13224 A36 2.07479 -0.00000 -0.00000 -0.00000 -0.00000 2.07479 A37 2.06392 0.00000 0.00000 0.00000 0.00000 2.06392 A38 2.14344 -0.00000 -0.00000 -0.00000 -0.00000 2.14344 A39 2.07239 0.00000 0.00000 0.00000 0.00000 2.07239 A40 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 A41 2.08367 -0.00000 0.00000 -0.00000 -0.00000 2.08367 A42 2.15481 -0.00000 -0.00000 -0.00000 -0.00000 2.15481 A43 2.23723 -0.00000 -0.00000 -0.00000 -0.00000 2.23723 A44 2.03568 0.00000 0.00000 0.00000 0.00000 2.03568 A45 2.01027 0.00000 -0.00000 -0.00000 -0.00000 2.01027 A46 1.96163 0.00000 0.00000 0.00000 0.00000 1.96163 A47 2.19346 0.00000 0.00000 0.00000 0.00000 2.19346 A48 2.12706 -0.00000 -0.00000 -0.00000 -0.00000 2.12706 A49 1.95354 -0.00000 -0.00000 -0.00000 -0.00000 1.95354 A50 2.09842 -0.00000 0.00000 -0.00000 -0.00000 2.09841 A51 2.23121 0.00000 -0.00000 0.00000 0.00000 2.23121 A52 1.99526 0.00000 0.00000 -0.00000 -0.00000 1.99526 A53 2.10044 0.00000 -0.00000 -0.00000 -0.00000 2.10043 A54 2.18746 -0.00000 -0.00000 0.00000 0.00000 2.18746 A55 2.12204 0.00000 -0.00000 0.00000 0.00000 2.12204 A56 2.08332 -0.00000 0.00000 -0.00000 -0.00000 2.08332 A57 2.07783 -0.00000 -0.00000 -0.00000 -0.00000 2.07782 A58 2.10639 0.00000 0.00000 0.00000 0.00000 2.10639 A59 2.10834 0.00000 -0.00000 0.00000 0.00000 2.10834 A60 2.06845 -0.00000 0.00000 -0.00000 -0.00000 2.06845 A61 2.09066 -0.00000 -0.00000 0.00000 0.00000 2.09066 A62 2.09814 0.00000 0.00000 -0.00000 -0.00000 2.09814 A63 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A64 2.09426 0.00000 0.00000 -0.00000 -0.00000 2.09426 A65 2.09393 -0.00000 0.00000 0.00000 0.00000 2.09393 A66 2.09500 -0.00000 -0.00000 0.00000 0.00000 2.09500 A67 2.09017 -0.00000 0.00000 0.00000 0.00000 2.09017 A68 2.09366 0.00000 -0.00000 0.00000 0.00000 2.09366 A69 2.09935 -0.00000 -0.00000 -0.00000 -0.00000 2.09935 A70 2.10707 0.00000 -0.00000 0.00000 0.00000 2.10707 A71 2.08035 -0.00000 0.00000 0.00000 0.00000 2.08035 A72 2.09577 -0.00000 -0.00000 -0.00000 -0.00000 2.09577 A73 3.14192 0.00000 0.00000 -0.00000 -0.00000 3.14192 A74 3.14138 0.00000 -0.00000 -0.00000 -0.00000 3.14138 D1 -0.00679 0.00000 -0.00000 0.00001 0.00001 -0.00679 D2 3.08630 0.00000 0.00000 0.00001 0.00001 3.08631 D3 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D4 3.13767 -0.00000 -0.00000 0.00002 0.00002 3.13769 D5 -2.91221 0.00000 0.00000 0.00002 0.00002 -2.91219 D6 -0.81136 0.00000 0.00000 0.00002 0.00002 -0.81135 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0.00000 0.00002 0.00002 0.76845 D26 0.01025 -0.00000 0.00000 -0.00001 -0.00001 0.01024 D27 -3.08495 -0.00000 0.00000 -0.00002 -0.00002 -3.08496 D28 -0.00915 0.00000 -0.00000 0.00001 0.00001 -0.00914 D29 3.14063 0.00000 -0.00000 0.00000 0.00000 3.14063 D30 1.13019 0.00000 -0.00000 0.00003 0.00003 1.13022 D31 -0.98255 0.00000 -0.00000 0.00003 0.00003 -0.98253 D32 -3.04558 0.00000 -0.00000 0.00003 0.00003 -3.04555 D33 -3.06075 0.00000 -0.00000 0.00002 0.00002 -3.06073 D34 1.10969 0.00000 -0.00000 0.00002 0.00002 1.10972 D35 -0.95333 -0.00000 -0.00000 0.00002 0.00002 -0.95331 D36 -0.97361 0.00000 -0.00000 0.00003 0.00003 -0.97358 D37 -3.08635 -0.00000 -0.00000 0.00002 0.00002 -3.08632 D38 1.13381 -0.00000 -0.00000 0.00003 0.00003 1.13384 D39 -0.03748 -0.00000 -0.00000 -0.00000 -0.00000 -0.03748 D40 -3.12851 -0.00000 -0.00000 -0.00000 -0.00000 -3.12851 D41 2.00090 0.00000 -0.00000 0.00000 0.00000 2.00090 D42 -1.09013 0.00000 -0.00000 -0.00000 -0.00000 -1.09013 D43 -2.18440 0.00000 -0.00000 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0.00000 0.00001 0.00001 0.05075 D62 -3.13756 0.00000 0.00000 0.00001 0.00001 -3.13755 D63 -3.11544 -0.00000 0.00000 -0.00000 -0.00000 -3.11544 D64 0.07358 -0.00000 -0.00000 -0.00000 -0.00000 0.07357 D65 0.07353 -0.00000 -0.00000 -0.00000 -0.00000 0.07352 D66 -3.02064 -0.00000 -0.00000 -0.00000 -0.00000 -3.02065 D67 -0.03438 0.00000 0.00000 0.00000 0.00000 -0.03438 D68 3.05751 0.00000 0.00000 0.00000 0.00000 3.05751 D69 3.07036 0.00000 0.00000 0.00000 0.00000 3.07036 D70 -0.03134 0.00000 -0.00000 -0.00000 -0.00000 -0.03134 D71 0.06492 0.00000 -0.00000 0.00001 0.00001 0.06493 D72 -3.12948 0.00000 -0.00000 0.00002 0.00002 -3.12946 D73 -3.07522 -0.00000 -0.00000 -0.00000 -0.00000 -3.07522 D74 0.01356 -0.00000 -0.00000 0.00001 0.00001 0.01357 D75 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00380 D76 3.13674 0.00000 0.00000 0.00000 0.00000 3.13674 D77 -3.13166 0.00000 0.00000 -0.00002 -0.00002 -3.13169 D78 0.00127 -0.00000 0.00000 -0.00002 -0.00002 0.00125 D79 -3.09300 -0.00000 0.00000 -0.00021 -0.00021 -3.09322 D80 0.04874 -0.00000 0.00000 -0.00021 -0.00021 0.04854 D81 0.05773 -0.00000 0.00000 -0.00022 -0.00022 0.05751 D82 -3.08371 -0.00000 0.00000 -0.00021 -0.00021 -3.08392 D83 -3.13942 0.00000 -0.00000 0.00000 0.00000 -3.13942 D84 0.00631 -0.00000 0.00000 -0.00002 -0.00002 0.00629 D85 0.00202 0.00000 0.00000 -0.00001 -0.00001 0.00201 D86 -3.13544 -0.00000 0.00000 -0.00002 -0.00002 -3.13546 D87 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D88 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D89 -0.00187 0.00000 -0.00000 0.00001 0.00001 -0.00187 D90 3.14086 -0.00000 -0.00000 0.00000 0.00000 3.14086 D91 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D92 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D93 3.13689 0.00000 -0.00000 0.00002 0.00002 3.13690 D94 -0.00336 0.00000 -0.00000 0.00001 0.00001 -0.00334 D95 -0.00086 0.00000 -0.00000 0.00000 0.00000 -0.00086 D96 3.14109 -0.00000 -0.00000 -0.00000 -0.00000 3.14109 D97 3.13938 0.00000 -0.00000 0.00001 0.00001 3.13939 D98 -0.00185 0.00000 -0.00000 0.00000 0.00000 -0.00185 D99 0.00100 0.00000 -0.00000 -0.00000 -0.00000 0.00100 D100 -3.14107 0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D101 -3.14095 0.00000 -0.00000 0.00000 0.00000 -3.14095 D102 0.00016 0.00000 -0.00000 0.00000 0.00000 0.00017 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D105 -3.14073 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D106 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000872 0.000006 NO RMS Displacement 0.000143 0.000004 NO Predicted change in Energy=-7.017721D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176928 5.333943 7.729728 2 9 0 -0.350505 7.448471 1.367934 3 9 0 2.902409 10.173568 4.808654 4 8 0 2.671213 5.922590 5.014301 5 1 0 1.722973 5.726695 4.969854 6 7 0 5.256292 6.050431 1.666997 7 7 0 4.960317 8.130660 2.527995 8 7 0 4.756946 7.180659 3.485278 9 7 0 1.853787 7.720678 8.754309 10 7 0 -0.051515 9.152110 15.999174 11 6 0 5.255739 7.400128 1.463873 12 6 0 4.935174 5.952859 2.948340 13 6 0 4.377397 7.547851 4.835492 14 6 0 2.858728 7.325533 5.114175 15 6 0 1.977442 8.111013 4.077988 16 6 0 1.169535 7.414247 3.169074 17 6 0 0.428351 8.136658 2.241247 18 6 0 0.421182 9.534847 2.220257 19 6 0 1.247276 10.222911 3.098963 20 6 0 2.010594 9.506243 3.984346 21 6 0 2.502951 7.840374 6.462030 22 6 0 2.170163 7.117719 7.592274 23 6 0 1.760385 5.492566 9.363592 24 6 0 1.630407 6.842624 9.744775 25 6 0 1.271563 7.317343 11.095024 26 6 0 1.088313 6.424425 12.164578 27 6 0 0.748161 6.891506 13.427545 28 6 0 0.585672 8.270624 13.641276 29 6 0 0.768419 9.172814 12.578638 30 6 0 1.108049 8.695551 11.320525 31 6 0 0.234185 8.756825 14.942426 32 1 0 5.484985 7.855796 0.510220 33 1 0 4.821784 5.044196 3.520391 34 1 0 1.137913 6.332725 3.132980 35 1 0 -0.268787 10.036991 1.542782 36 1 0 2.502319 8.917304 6.586357 37 1 0 1.621899 4.613959 9.977640 38 1 0 1.212759 5.356968 12.023900 39 1 0 0.609295 6.195972 14.247235 40 1 0 0.643372 10.236892 12.744294 41 1 0 1.249408 9.385972 10.497929 42 1 0 4.629137 8.596424 4.972616 43 1 0 4.942381 6.938333 5.543988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164605 0.000000 3 F 5.699207 5.463164 0.000000 4 O 2.822122 4.975448 4.262223 0.000000 5 H 2.824400 4.498627 4.603447 0.969283 0.000000 6 N 6.837583 5.786201 5.693068 4.231243 4.847474 7 N 6.528928 5.478681 3.689154 4.036989 4.714034 8 N 5.299265 5.535424 3.761401 2.875922 3.677359 9 N 2.617382 7.713076 4.762822 4.229536 4.279624 10 N 9.376998 14.733125 11.618812 11.769048 11.684528 11 C 7.280737 5.607273 4.941425 4.633403 5.250972 12 C 5.554517 5.716025 5.040564 3.065066 3.802092 13 C 4.256766 5.864033 3.011759 2.363156 3.221898 14 C 3.357439 4.934431 2.864708 1.418938 1.966482 15 C 4.592071 3.633551 2.375620 2.479353 2.558349 16 C 5.112932 2.357074 3.647592 2.808013 2.529216 17 C 6.405947 1.357532 4.106281 4.197899 3.863840 18 C 7.147343 2.382209 3.642012 5.090945 4.874111 19 C 6.797812 3.639626 2.380114 4.918218 4.893105 20 C 5.609246 4.081033 1.385691 3.786792 3.916495 21 C 2.827640 5.851975 2.887388 2.408760 2.702331 22 C 1.789077 6.723509 4.197968 2.885365 3.002002 23 C 1.693571 8.497762 6.630494 4.464400 4.400131 24 C 2.575891 8.629167 6.089209 4.930226 4.904461 25 C 4.009835 9.862281 7.094795 6.393712 6.344418 26 C 4.694904 10.940128 8.453202 7.340564 7.256286 27 C 6.077212 12.122355 9.470903 8.684447 8.592997 28 C 6.789889 12.336422 9.327576 9.180820 9.108161 29 C 6.342930 11.397598 8.119610 8.450076 8.407170 30 C 5.033561 10.135909 6.914385 7.064082 7.037277 31 C 8.216652 13.649926 10.574493 10.608471 10.528550 32 H 8.332124 5.912236 5.524337 5.651667 6.210808 33 H 4.979733 6.096407 5.626195 2.761937 3.488464 34 H 4.817386 2.564305 4.546801 2.461420 2.020810 35 H 8.147299 2.595705 4.554235 6.133786 5.855815 36 H 3.775401 6.126011 2.213255 3.386472 3.660662 37 H 2.424777 9.276415 7.698530 5.239114 5.130918 38 H 4.401144 10.971226 8.838231 7.182027 7.082132 39 H 6.758584 12.975606 10.496020 9.464318 9.355763 40 H 7.178898 11.755197 8.251160 9.081747 9.052587 41 H 4.994213 9.469448 5.976668 6.639783 6.646366 42 H 4.925320 6.253668 2.344324 3.314300 4.084255 43 H 3.872887 6.761236 3.894733 2.543719 3.487447 6 7 8 9 10 6 N 0.000000 7 N 2.270743 0.000000 8 N 2.198387 1.363910 0.000000 9 N 8.037211 6.970337 6.040087 0.000000 10 N 15.595016 14.409528 13.550112 7.626745 0.000000 11 C 1.364897 1.324125 2.093570 8.051490 15.572776 12 C 1.324566 2.218139 1.351873 6.806572 14.332710 13 C 3.613044 2.450307 1.449816 4.664291 12.116794 14 C 4.388306 3.428299 2.505499 3.796923 11.414425 15 C 4.561769 3.361608 2.990403 4.694213 12.137348 16 C 4.562654 3.910787 3.608887 5.635331 13.004715 17 C 5.290663 4.541032 4.604159 6.680186 13.803695 18 C 5.985444 4.761322 5.093263 6.930902 13.792335 19 C 5.960899 4.300022 4.660721 6.213853 13.009571 20 C 5.277054 3.565676 3.633161 5.095624 12.195647 21 C 5.811808 4.647530 3.791671 2.385433 9.960074 22 C 6.765516 5.870088 4.854156 1.346841 8.930318 23 C 8.471727 7.995279 6.810552 2.311802 7.791418 24 C 8.889607 8.051661 7.005057 1.342348 6.876053 25 C 10.313623 9.362818 8.371070 2.445528 5.400703 26 C 11.300935 10.524608 9.453095 3.727754 4.841859 27 C 12.623040 11.750658 10.723929 4.873302 3.516118 28 C 13.043286 11.944125 11.033216 5.078681 2.596672 29 C 12.204679 10.939539 10.127499 4.232282 3.517497 30 C 10.834905 9.616010 8.774990 2.844638 4.841776 31 C 14.449330 13.298364 12.417967 6.479930 1.163870 32 H 2.156334 2.102913 3.136371 9.009377 16.499727 33 H 2.153224 3.245042 2.137735 6.585322 14.012282 34 H 4.380622 4.267242 3.733699 5.834229 13.225075 35 H 6.814293 5.652280 6.098353 7.866177 14.485078 36 H 6.324827 4.809456 4.209035 2.559790 9.755938 37 H 9.183629 8.888725 7.652923 3.346940 7.723600 38 H 11.139861 10.578742 9.423120 4.085127 5.639529 39 H 13.411866 12.649703 11.575506 5.834871 3.499245 40 H 12.708737 11.289153 10.582600 4.869950 3.500552 41 H 10.255062 8.880681 8.145152 2.485696 5.657808 42 H 4.219303 2.510535 2.057401 4.771866 11.991759 43 H 3.989733 3.243174 2.081201 4.523013 11.796216 11 12 13 14 15 11 C 0.000000 12 C 2.097854 0.000000 13 C 3.487280 2.533073 0.000000 14 C 4.367600 3.299501 1.559950 0.000000 15 C 4.252786 3.831699 2.578904 1.570773 0.000000 16 C 4.427750 4.045295 3.617343 2.577724 1.401543 17 C 4.944741 5.057708 4.761487 3.849464 2.402906 18 C 5.338734 5.808344 5.141910 4.381491 2.810767 19 C 5.168113 5.644167 4.468683 3.879775 2.439620 20 C 4.617301 4.717310 3.187711 2.598335 1.398762 21 C 5.723043 4.671663 2.498947 1.486052 2.456228 22 C 6.867156 5.528862 3.557632 2.580365 3.657045 23 C 8.846573 7.172630 5.619310 4.756434 5.902625 24 C 9.056885 7.609514 5.669599 4.815021 5.817363 25 C 10.423031 9.036168 6.991500 6.187868 7.096969 26 C 11.524952 9.997988 8.111452 7.324926 8.308313 27 C 12.794781 11.323687 9.350162 8.588073 9.508551 28 C 13.071206 11.774086 9.614646 8.875327 9.665349 29 C 12.116784 10.976001 8.696064 7.968692 8.651601 30 C 10.771956 9.605349 7.352652 6.592466 7.317914 31 C 14.447422 13.184067 10.989901 10.272844 11.022342 32 H 1.081500 3.141320 4.475440 5.326801 5.009687 33 H 3.157213 1.079707 2.862737 3.405618 4.219782 34 H 4.569657 3.820679 3.856077 2.805710 2.181778 35 H 6.122063 6.762909 6.214883 5.467011 3.896435 36 H 6.010240 5.286009 2.908066 2.197290 2.686544 37 H 9.667045 7.885525 6.530098 5.704004 6.867437 38 H 11.490621 9.827373 8.154025 7.370805 8.444348 39 H 13.654807 12.101131 10.227760 9.473575 10.438045 40 H 12.512755 11.520991 9.150029 8.461828 9.022414 41 H 10.080100 9.075651 6.725042 5.984992 6.585681 42 H 3.759658 3.343619 1.087051 2.183930 2.840329 43 H 4.118105 2.776437 1.092102 2.162469 3.509302 16 17 18 19 20 16 C 0.000000 17 C 1.389998 0.000000 18 C 2.440744 1.398365 0.000000 19 C 2.810614 2.399743 1.388520 0.000000 20 C 2.397603 2.723537 2.374671 1.371193 0.000000 21 C 3.578148 4.712404 5.019725 4.308528 3.025963 22 C 4.544654 5.718884 6.144917 5.539294 4.329856 23 C 6.512604 7.713192 8.316293 7.866703 6.716286 24 C 6.616570 7.708592 8.082615 7.465919 6.357826 25 C 7.927199 8.931498 9.187054 8.507638 7.476576 26 C 9.050163 10.091570 10.440753 9.830521 8.790017 27 C 10.280421 11.259927 11.519439 10.864023 9.879504 28 C 10.523370 11.401902 11.491954 10.741951 9.839383 29 C 9.580885 10.394755 10.370521 9.549673 8.689996 30 C 8.251768 9.121822 9.164665 8.363390 7.435814 31 C 11.886514 12.717792 12.747308 11.976785 11.126399 32 H 5.087984 5.352092 5.602280 5.501182 5.183138 33 H 4.368007 5.522842 6.420404 6.306647 5.294139 34 H 1.082586 2.133738 3.405928 3.891871 3.399649 35 H 3.404759 2.141290 1.089577 2.180530 3.382086 36 H 3.964003 4.877575 4.875995 3.929588 2.712767 37 H 7.375827 8.584040 9.264656 8.883517 7.746296 38 H 9.090776 10.200112 10.686098 10.165289 9.082260 39 H 11.159019 12.163172 12.483256 11.870435 10.874209 40 H 9.996450 10.713133 10.549768 9.664228 8.896057 41 H 7.589875 8.390931 8.320335 7.446151 6.559011 42 H 4.076659 5.031736 5.114978 4.194403 2.942994 43 H 4.483423 5.720188 6.183067 5.515469 4.197859 21 22 23 24 25 21 C 0.000000 22 C 1.382183 0.000000 23 C 3.805611 2.438567 0.000000 24 C 3.540234 2.236129 1.408847 0.000000 25 C 4.822294 3.621683 2.562540 1.475568 0.000000 26 C 6.043606 4.749423 3.027468 2.514797 1.405286 27 C 7.245554 6.010296 4.415580 3.787287 2.428156 28 C 7.443297 6.358477 5.234132 4.279414 2.804032 29 C 6.495914 5.572444 4.986455 3.768765 2.428381 30 C 5.126603 4.185390 3.809756 2.487807 1.406074 31 C 8.826341 7.775565 6.641389 5.712195 4.236834 32 H 6.657087 7.854190 9.891396 10.057897 11.405303 33 H 4.674274 5.283070 6.611823 7.222340 8.668699 34 H 3.901142 4.644034 6.317742 6.649690 8.023807 35 H 6.058601 7.146116 9.270081 9.004643 10.050596 36 H 1.084083 2.088229 4.471278 3.878160 4.939910 37 H 4.852373 3.501340 1.080825 2.240814 2.946111 38 H 6.226260 4.863762 2.719471 2.752456 2.170101 39 H 8.179206 6.897422 5.066533 4.661864 3.410646 40 H 6.976258 6.213182 5.931735 4.635990 3.411521 41 H 4.499858 3.799420 4.087349 2.679743 2.153193 42 H 2.703817 3.885322 6.094616 5.902685 7.098819 43 H 2.758133 3.451500 5.177327 5.350228 6.665775 26 27 28 29 30 26 C 0.000000 27 C 1.388868 0.000000 28 C 2.416969 1.405009 0.000000 29 C 2.797752 2.434218 1.405896 0.000000 30 C 2.422979 2.797076 2.416470 1.387796 0.000000 31 C 3.726400 2.457325 1.432802 2.458850 3.726333 32 H 12.538087 13.792196 14.021412 13.024103 11.692966 33 H 9.516607 10.870082 11.436206 10.748353 9.379036 34 H 9.032200 10.317084 10.699753 9.870313 8.521721 35 H 11.301102 12.335957 12.256578 11.118125 9.964908 36 H 6.271396 7.347297 7.339183 6.243326 4.940193 37 H 2.888806 4.225220 5.278939 5.317591 4.327444 38 H 1.083855 2.130934 3.390949 3.881475 3.413479 39 H 2.149211 1.083947 2.161464 3.416302 3.881015 40 H 3.881874 3.416053 2.161970 1.084131 2.149133 41 H 3.402122 3.880240 3.400762 2.146192 1.083202 42 H 8.305379 9.458041 9.570863 8.549207 7.259740 43 H 7.677900 8.929958 9.290963 8.479455 7.152502 31 32 33 34 35 31 C 0.000000 32 H 15.384125 0.000000 33 H 12.856615 4.172057 0.000000 34 H 12.089499 5.300534 3.921901 0.000000 35 H 13.470050 6.239366 7.399517 4.269557 0.000000 36 H 8.659911 6.851463 5.457200 4.524098 5.862625 37 H 6.613485 10.726835 7.219449 7.073738 10.204450 38 H 4.586330 12.532394 9.242974 8.944616 11.573738 39 H 2.679919 14.670820 11.581746 11.127659 13.301412 40 H 2.681383 13.370991 11.379965 10.385781 11.240367 41 H 4.602179 10.956089 8.960967 7.973532 9.106228 42 H 10.896716 4.603693 3.842446 4.549422 6.150500 43 H 10.667926 5.145385 2.774391 4.544634 7.264131 36 37 38 39 40 36 H 0.000000 37 H 5.549298 0.000000 38 H 6.626147 2.215094 0.000000 39 H 8.347348 4.664501 2.451798 0.000000 40 H 6.566367 6.342654 4.965563 4.311499 0.000000 41 H 4.133984 4.814723 4.308457 4.964186 2.477398 42 H 2.688955 7.067798 8.478580 10.389410 8.886869 43 H 3.310100 6.007128 7.641993 9.750550 9.011458 41 42 43 41 H 0.000000 42 H 6.524955 0.000000 43 H 6.646090 1.781531 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): 0.3099575 0.0578091 0.0546223 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 2787.7193404208 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67606.chk" B after Tr= 0.000214 -0.000122 0.000069 Rot= 1.000000 0.000002 -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= 37871427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3436. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 2164 1866. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2170. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2318 1618. Error on total polarization charges = 0.01037 SCF Done: E(RB3LYP) = -1754.75193615 A.U. after 6 cycles NFock= 6 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 -0.000001163 -0.000000175 -0.000000216 2 9 -0.000000679 0.000002181 0.000000212 3 9 0.000001745 0.000000374 0.000001000 4 8 -0.000001827 0.000000318 -0.000000541 5 1 -0.000000203 0.000000634 -0.000000391 6 7 -0.000001842 -0.000000359 -0.000000263 7 7 0.000000299 -0.000001105 -0.000000013 8 7 -0.000001271 -0.000000600 0.000000309 9 7 0.000000260 -0.000000265 0.000000047 10 7 0.000001562 -0.000000381 0.000001045 11 6 -0.000000371 -0.000000355 -0.000001187 12 6 -0.000000420 -0.000000805 -0.000000786 13 6 -0.000000323 -0.000000851 -0.000000970 14 6 0.000000641 -0.000000388 0.000000287 15 6 -0.000000655 0.000001086 -0.000000345 16 6 -0.000000380 0.000001660 -0.000000053 17 6 -0.000000244 0.000000974 -0.000000008 18 6 0.000000747 0.000002638 0.000000915 19 6 0.000001340 0.000000806 0.000000863 20 6 -0.000000625 -0.000000056 -0.000000440 21 6 -0.000000444 0.000000151 0.000000670 22 6 -0.000000015 0.000000006 -0.000000788 23 6 -0.000000749 0.000000035 0.000000082 24 6 -0.000000080 -0.000000530 -0.000000733 25 6 0.000000093 -0.000000541 0.000000694 26 6 0.000000026 -0.000000614 -0.000000374 27 6 0.000000224 -0.000000658 0.000000477 28 6 0.000000893 -0.000000212 0.000000775 29 6 0.000001300 -0.000000054 0.000000372 30 6 0.000000984 -0.000000243 0.000000332 31 6 0.000001562 -0.000000994 -0.000000645 32 1 -0.000000540 -0.000000357 -0.000000217 33 1 -0.000001577 -0.000000520 -0.000000558 34 1 -0.000000827 0.000001339 0.000000340 35 1 0.000000721 0.000001899 0.000000700 36 1 0.000000739 -0.000000274 -0.000000089 37 1 -0.000001144 -0.000000301 -0.000000500 38 1 -0.000000591 -0.000000294 -0.000000258 39 1 0.000000059 -0.000000441 -0.000000265 40 1 0.000001903 -0.000000501 0.000000572 41 1 0.000001227 -0.000000262 0.000000409 42 1 0.000000383 -0.000001082 -0.000000053 43 1 -0.000000738 -0.000000884 -0.000000407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002638 RMS 0.000000811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000964 RMS 0.000000215 Search for a local minimum. Step number 25 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 DE= -1.73D-11 DEPred=-7.02D-11 R= 2.46D-01 Trust test= 2.46D-01 RLast= 4.43D-04 DXMaxT set to 1.34D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00034 0.00267 0.00353 0.00685 0.00953 Eigenvalues --- 0.01187 0.01487 0.01502 0.01601 0.01734 Eigenvalues --- 0.01756 0.01781 0.01950 0.02009 0.02017 Eigenvalues --- 0.02019 0.02083 0.02088 0.02109 0.02127 Eigenvalues --- 0.02130 0.02159 0.02165 0.02172 0.02240 Eigenvalues --- 0.02299 0.02320 0.02390 0.02423 0.02443 Eigenvalues --- 0.02495 0.03849 0.04278 0.04728 0.05056 Eigenvalues --- 0.05500 0.06486 0.06703 0.07082 0.07536 Eigenvalues --- 0.07801 0.08261 0.09428 0.11565 0.12876 Eigenvalues --- 0.14948 0.15782 0.15849 0.15982 0.16000 Eigenvalues --- 0.16004 0.16007 0.16030 0.16114 0.16123 Eigenvalues --- 0.16255 0.17516 0.19214 0.19885 0.22041 Eigenvalues --- 0.22501 0.22901 0.23098 0.23688 0.23793 Eigenvalues --- 0.24020 0.24109 0.24291 0.24933 0.24980 Eigenvalues --- 0.25026 0.25171 0.25307 0.25785 0.25841 Eigenvalues --- 0.26581 0.28276 0.31241 0.33143 0.34086 Eigenvalues --- 0.34425 0.34644 0.35027 0.35194 0.35281 Eigenvalues --- 0.35383 0.35401 0.35519 0.35579 0.35795 Eigenvalues --- 0.35926 0.36048 0.36343 0.36843 0.38880 Eigenvalues --- 0.39078 0.39610 0.40847 0.41348 0.41902 Eigenvalues --- 0.42383 0.43343 0.44758 0.44777 0.45314 Eigenvalues --- 0.45828 0.46071 0.46123 0.46224 0.47778 Eigenvalues --- 0.48096 0.49283 0.50415 0.50599 0.51080 Eigenvalues --- 0.52433 0.53121 0.53934 0.54893 0.57688 Eigenvalues --- 0.58758 0.65520 1.26367 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-3.25689777D-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: 0.59294 0.40706 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005790 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 3.38087 0.00000 0.00000 -0.00000 0.00000 3.38087 R2 3.20038 0.00000 -0.00000 0.00000 0.00000 3.20038 R3 2.56536 0.00000 -0.00000 0.00000 -0.00000 2.56536 R4 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R5 1.83168 -0.00000 -0.00000 -0.00000 -0.00000 1.83168 R6 2.68140 -0.00000 0.00000 -0.00000 -0.00000 2.68140 R7 2.57928 0.00000 0.00000 -0.00000 0.00000 2.57928 R8 2.50307 0.00000 -0.00000 -0.00000 -0.00000 2.50307 R9 2.57742 0.00000 0.00000 -0.00000 -0.00000 2.57742 R10 2.50223 0.00000 -0.00000 0.00000 0.00000 2.50223 R11 2.55467 -0.00000 0.00000 0.00000 0.00000 2.55467 R12 2.73976 -0.00000 -0.00000 -0.00000 -0.00000 2.73975 R13 2.54516 0.00000 -0.00000 0.00000 -0.00000 2.54516 R14 2.53667 0.00000 0.00000 0.00000 0.00000 2.53667 R15 2.19940 0.00000 0.00000 0.00000 0.00000 2.19940 R16 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R17 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R18 2.94788 -0.00000 -0.00000 -0.00000 -0.00000 2.94788 R19 2.05423 -0.00000 0.00000 -0.00000 -0.00000 2.05423 R20 2.06377 -0.00000 -0.00000 -0.00000 -0.00000 2.06377 R21 2.96833 0.00000 -0.00000 0.00000 0.00000 2.96833 R22 2.80823 0.00000 0.00000 0.00000 0.00000 2.80823 R23 2.64853 -0.00000 -0.00000 -0.00000 -0.00000 2.64853 R24 2.64328 -0.00000 0.00000 -0.00000 -0.00000 2.64328 R25 2.62672 -0.00000 -0.00000 -0.00000 -0.00000 2.62671 R26 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R27 2.64253 0.00000 0.00000 0.00000 0.00000 2.64253 R28 2.62392 -0.00000 0.00000 -0.00000 -0.00000 2.62392 R29 2.05900 -0.00000 0.00000 -0.00000 -0.00000 2.05900 R30 2.59118 -0.00000 -0.00000 -0.00000 -0.00000 2.59118 R31 2.61195 -0.00000 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1.78924 A4 1.78548 0.00000 0.00000 0.00000 0.00000 1.78548 A5 1.91153 -0.00000 -0.00000 -0.00000 -0.00000 1.91153 A6 2.11329 0.00000 0.00000 0.00000 0.00000 2.11329 A7 2.25807 0.00000 -0.00000 -0.00000 -0.00000 2.25807 A8 1.96370 0.00000 0.00000 -0.00000 -0.00000 1.96370 A9 2.01093 -0.00000 -0.00000 -0.00000 -0.00000 2.01093 A10 2.15050 0.00000 -0.00000 0.00000 0.00000 2.15051 A11 2.12173 0.00000 0.00000 -0.00000 -0.00000 2.12173 A12 1.92760 0.00000 0.00000 0.00000 0.00000 1.92760 A13 2.21428 0.00000 0.00000 0.00000 0.00000 2.21428 A14 2.14131 -0.00000 -0.00000 -0.00000 -0.00000 2.14131 A15 1.96616 0.00000 0.00000 0.00000 0.00000 1.96616 A16 1.87670 -0.00000 0.00000 0.00000 0.00000 1.87670 A17 1.90434 -0.00000 -0.00000 -0.00000 -0.00000 1.90433 A18 1.91813 0.00000 0.00000 0.00000 0.00000 1.91813 A19 1.88411 -0.00000 -0.00000 -0.00000 -0.00000 1.88410 A20 1.91423 -0.00000 -0.00000 -0.00000 -0.00000 1.91422 A21 1.83070 -0.00000 -0.00000 -0.00000 -0.00000 1.83070 A22 1.95395 0.00000 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-0.00001 -0.00000 -0.00001 -0.00335 D95 -0.00086 -0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D96 3.14109 -0.00000 0.00000 -0.00000 0.00000 3.14109 D97 3.13939 -0.00000 -0.00000 0.00000 -0.00000 3.13939 D98 -0.00185 -0.00000 -0.00000 0.00000 -0.00000 -0.00185 D99 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D100 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D101 -3.14095 -0.00000 -0.00000 0.00000 -0.00000 -3.14095 D102 0.00017 -0.00000 -0.00000 0.00000 -0.00000 0.00017 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D105 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14073 D106 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000337 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-4.671735D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176906 5.333948 7.729718 2 9 0 -0.350514 7.448526 1.367937 3 9 0 2.902439 10.173575 4.808659 4 8 0 2.671199 5.922601 5.014288 5 1 0 1.722958 5.726712 4.969842 6 7 0 5.256302 6.050374 1.667020 7 7 0 4.960313 8.130617 2.527980 8 7 0 4.756948 7.180632 3.485280 9 7 0 1.853779 7.720683 8.754304 10 7 0 -0.051512 9.152092 15.999179 11 6 0 5.255740 7.400068 1.463871 12 6 0 4.935189 5.952823 2.948365 13 6 0 4.377396 7.547845 4.835488 14 6 0 2.858726 7.325540 5.114171 15 6 0 1.977444 8.111034 4.077988 16 6 0 1.169528 7.414280 3.169074 17 6 0 0.428352 8.136701 2.241249 18 6 0 0.421200 9.534891 2.220263 19 6 0 1.247303 10.222943 3.098970 20 6 0 2.010612 9.506264 3.984351 21 6 0 2.502950 7.840381 6.462026 22 6 0 2.170151 7.117725 7.592267 23 6 0 1.760367 5.492570 9.363583 24 6 0 1.630398 6.842627 9.744769 25 6 0 1.271558 7.317343 11.095020 26 6 0 1.088408 6.424429 12.164595 27 6 0 0.748257 6.891506 13.427564 28 6 0 0.585671 8.270615 13.641277 29 6 0 0.768320 9.172801 12.578618 30 6 0 1.107950 8.695542 11.320503 31 6 0 0.234186 8.756811 14.942427 32 1 0 5.484981 7.855720 0.510209 33 1 0 4.821808 5.044171 3.520434 34 1 0 1.137893 6.332759 3.132982 35 1 0 -0.268765 10.037044 1.542792 36 1 0 2.502327 8.917310 6.586355 37 1 0 1.621872 4.613964 9.977629 38 1 0 1.212937 5.356980 12.023932 39 1 0 0.609470 6.195975 14.247270 40 1 0 0.643199 10.236872 12.744259 41 1 0 1.249233 9.385959 10.497891 42 1 0 4.629145 8.596416 4.972602 43 1 0 4.942373 6.938330 5.543993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164604 0.000000 3 F 5.699208 5.463165 0.000000 4 O 2.822126 4.975448 4.262222 0.000000 5 H 2.824402 4.498628 4.603449 0.969283 0.000000 6 N 6.837562 5.786249 5.693097 4.231228 4.847464 7 N 6.528919 5.478671 3.689177 4.036967 4.714012 8 N 5.299255 5.535439 3.761415 2.875910 3.677350 9 N 2.617382 7.713067 4.762823 4.229538 4.279624 10 N 9.376996 14.733119 11.618820 11.769052 11.684529 11 C 7.280721 5.607284 4.941455 4.633381 5.250952 12 C 5.554499 5.716077 5.040587 3.065061 3.802095 13 C 4.256767 5.864035 3.011756 2.363154 3.221897 14 C 3.357440 4.934432 2.864708 1.418937 1.966482 15 C 4.592071 3.633551 2.375620 2.479354 2.558351 16 C 5.112931 2.357074 3.647592 2.808013 2.529217 17 C 6.405947 1.357532 4.106283 4.197898 3.863842 18 C 7.147343 2.382210 3.642013 5.090944 4.874114 19 C 6.797813 3.639627 2.380115 4.918218 4.893108 20 C 5.609247 4.081033 1.385692 3.786792 3.916497 21 C 2.827641 5.851970 2.887388 2.408761 2.702331 22 C 1.789078 6.723502 4.197968 2.885368 3.002001 23 C 1.693571 8.497761 6.630495 4.464404 4.400134 24 C 2.575891 8.629162 6.089210 4.930229 4.904463 25 C 4.009834 9.862276 7.094799 6.393716 6.344421 26 C 4.694903 10.940160 8.453200 7.340568 7.256302 27 C 6.077210 12.122384 9.470903 8.684451 8.593012 28 C 6.789887 12.336416 9.327582 9.180824 9.108163 29 C 6.342928 11.397556 8.119622 8.450079 8.407159 30 C 5.033559 10.135864 6.914396 7.064085 7.037264 31 C 8.216649 13.649919 10.574500 10.608474 10.528551 32 H 8.332107 5.912234 5.524369 5.651641 6.210783 33 H 4.979713 6.096481 5.626214 2.761948 3.488483 34 H 4.817380 2.564309 4.546799 2.461417 2.020804 35 H 8.147299 2.595704 4.554236 6.133786 5.855817 36 H 3.775402 6.126004 2.213254 3.386472 3.660661 37 H 2.424778 9.276414 7.698531 5.239119 5.130922 38 H 4.401141 10.971289 8.838222 7.182031 7.082161 39 H 6.758582 12.975657 10.496017 9.464323 9.355786 40 H 7.178896 11.755129 8.251177 9.081750 9.052568 41 H 4.994212 9.469367 5.976686 6.639784 6.646339 42 H 4.925329 6.253661 2.344317 3.314299 4.084254 43 H 3.872886 6.761243 3.894721 2.543722 3.487449 6 7 8 9 10 6 N 0.000000 7 N 2.270742 0.000000 8 N 2.198387 1.363910 0.000000 9 N 8.037206 6.970345 6.040087 0.000000 10 N 15.595009 14.409545 13.550114 7.626747 0.000000 11 C 1.364897 1.324125 2.093571 8.051493 15.572786 12 C 1.324566 2.218139 1.351873 6.806566 14.332698 13 C 3.613043 2.450307 1.449815 4.664294 12.116799 14 C 4.388310 3.428293 2.505499 3.796924 11.414428 15 C 4.561797 3.361609 2.990416 4.694209 12.137349 16 C 4.562689 3.910779 3.608900 5.635324 13.004711 17 C 5.290709 4.541027 4.604175 6.680180 13.803692 18 C 5.985495 4.761326 5.093281 6.930896 13.792335 19 C 5.960946 4.300035 4.660740 6.213850 13.009574 20 C 5.277092 3.565691 3.633180 5.095621 12.195650 21 C 5.811811 4.647535 3.791674 2.385433 9.960078 22 C 6.765509 5.870090 4.854154 1.346841 8.930319 23 C 8.471705 7.995274 6.810543 2.311802 7.791414 24 C 8.889593 8.051663 7.005052 1.342348 6.876052 25 C 10.313611 9.362826 8.371068 2.445530 5.400702 26 C 11.300900 10.524593 9.453070 3.727754 4.841859 27 C 12.623009 11.750649 10.723908 4.873302 3.516117 28 C 13.043277 11.944138 11.033217 5.078683 2.596672 29 C 12.204691 10.939573 10.127521 4.232286 3.517497 30 C 10.834919 9.616044 8.775013 2.844642 4.841776 31 C 14.449321 13.298379 12.417968 6.479931 1.163870 32 H 2.156335 2.102913 3.136371 9.009382 16.499742 33 H 2.153224 3.245041 2.137734 6.585310 14.012256 34 H 4.380648 4.267226 3.733706 5.834217 13.225065 35 H 6.814348 5.652285 6.098372 7.866171 14.485077 36 H 6.324836 4.809468 4.209041 2.559792 9.755945 37 H 9.183604 8.888718 7.652913 3.346940 7.723592 38 H 11.139804 10.578705 9.423073 4.085124 5.639529 39 H 13.411821 12.649681 11.575472 5.834870 3.499243 40 H 12.708765 11.289205 10.582638 4.869954 3.500553 41 H 10.255096 8.880736 8.145197 2.485702 5.657809 42 H 4.219304 2.510541 2.057402 4.771880 11.991777 43 H 3.989729 3.243178 2.081199 4.523006 11.796208 11 12 13 14 15 11 C 0.000000 12 C 2.097854 0.000000 13 C 3.487280 2.533073 0.000000 14 C 4.367598 3.299509 1.559949 0.000000 15 C 4.252799 3.831733 2.578906 1.570774 0.000000 16 C 4.427758 4.045339 3.617346 2.577725 1.401542 17 C 4.944756 5.057758 4.761489 3.849465 2.402906 18 C 5.338761 5.808394 5.141910 4.381491 2.810766 19 C 5.168146 5.644210 4.468682 3.879776 2.439619 20 C 4.617329 4.717346 3.187711 2.598335 1.398762 21 C 5.723048 4.671667 2.498950 1.486052 2.456225 22 C 6.867154 5.528856 3.557635 2.580365 3.657041 23 C 8.846560 7.172611 5.619310 4.756435 5.902625 24 C 9.056881 7.609500 5.669600 4.815021 5.817361 25 C 10.423031 9.036155 6.991503 6.187870 7.096968 26 C 11.524930 9.997951 8.111431 7.324924 8.308323 27 C 12.794764 11.323654 9.350145 8.588072 9.508560 28 C 13.071212 11.774074 9.614650 8.875330 9.665349 29 C 12.116811 10.976011 8.696090 7.968698 8.651591 30 C 10.771982 9.605361 7.352681 6.592472 7.317902 31 C 14.447430 13.184055 10.989905 10.272847 11.022341 32 H 1.081500 3.141320 4.475440 5.326797 5.009695 33 H 3.157214 1.079707 2.862735 3.405632 4.219824 34 H 4.569654 3.820719 3.856078 2.805707 2.181776 35 H 6.122093 6.762960 6.214883 5.467010 3.896434 36 H 6.010253 5.286016 2.908067 2.197288 2.686538 37 H 9.667029 7.885504 6.530099 5.704006 6.867437 38 H 11.490577 9.827314 8.153982 7.370798 8.444366 39 H 13.654777 12.101083 10.227730 9.473572 10.438060 40 H 12.512799 11.521015 9.150069 8.461836 9.022397 41 H 10.080147 9.075683 6.725093 5.985001 6.585656 42 H 3.759662 3.343618 1.087051 2.183930 2.840325 43 H 4.118106 2.776429 1.092102 2.162467 3.509303 16 17 18 19 20 16 C 0.000000 17 C 1.389998 0.000000 18 C 2.440743 1.398366 0.000000 19 C 2.810614 2.399744 1.388520 0.000000 20 C 2.397602 2.723537 2.374669 1.371192 0.000000 21 C 3.578143 4.712400 5.019720 4.308526 3.025960 22 C 4.544648 5.718878 6.144912 5.539291 4.329853 23 C 6.512603 7.713192 8.316294 7.866704 6.716286 24 C 6.616566 7.708589 8.082612 7.465918 6.357825 25 C 7.927196 8.931496 9.187053 8.507639 7.476577 26 C 9.050181 10.091598 10.440779 9.830540 8.790026 27 C 10.280437 11.259951 11.519464 10.864041 9.879513 28 C 10.523366 11.401899 11.491953 10.741954 9.839385 29 C 9.580860 10.394724 10.370492 9.549657 8.689989 30 C 8.251740 9.121788 9.164633 8.363371 7.435805 31 C 11.886509 12.717789 12.747307 11.976787 11.126402 32 H 5.087983 5.352098 5.602301 5.501212 5.183164 33 H 4.368068 5.522908 6.420464 6.306694 5.294177 34 H 1.082585 2.133739 3.405929 3.891871 3.399647 35 H 3.404757 2.141289 1.089577 2.180531 3.382085 36 H 3.963995 4.877568 4.875987 3.929582 2.712762 37 H 7.375826 8.584040 9.264657 8.883519 7.746296 38 H 9.090813 10.200163 10.686146 10.165320 9.082275 39 H 11.159048 12.163213 12.483296 11.870463 10.874223 40 H 9.996411 10.713081 10.549718 9.664199 8.896044 41 H 7.589824 8.390866 8.320273 7.446111 6.558992 42 H 4.076654 5.031728 5.114969 4.194394 2.942988 43 H 4.483428 5.720192 6.183066 5.515465 4.197855 21 22 23 24 25 21 C 0.000000 22 C 1.382183 0.000000 23 C 3.805611 2.438568 0.000000 24 C 3.540234 2.236129 1.408846 0.000000 25 C 4.822296 3.621684 2.562538 1.475568 0.000000 26 C 6.043604 4.749422 3.027467 2.514797 1.405286 27 C 7.245553 6.010296 4.415578 3.787288 2.428156 28 C 7.443299 6.358478 5.234129 4.279414 2.804031 29 C 6.495921 5.572447 4.986452 3.768765 2.428381 30 C 5.126610 4.185394 3.809752 2.487807 1.406074 31 C 8.826344 7.775565 6.641385 5.712194 4.236832 32 H 6.657091 7.854188 9.891383 10.057895 11.405306 33 H 4.674275 5.283061 6.611798 7.222318 8.668675 34 H 3.901132 4.644023 6.317735 6.649680 8.023798 35 H 6.058597 7.146110 9.270081 9.004640 10.050594 36 H 1.084082 2.088230 4.471280 3.878162 4.939914 37 H 4.852374 3.501341 1.080825 2.240812 2.946106 38 H 6.226252 4.863758 2.719471 2.752456 2.170101 39 H 8.179203 6.897421 5.066531 4.661864 3.410645 40 H 6.976267 6.213186 5.931731 4.635990 3.411521 41 H 4.499869 3.799424 4.087345 2.679742 2.153192 42 H 2.703827 3.885335 6.094626 5.902697 7.098833 43 H 2.758127 3.451495 5.177321 5.350219 6.665766 26 27 28 29 30 26 C 0.000000 27 C 1.388868 0.000000 28 C 2.416969 1.405009 0.000000 29 C 2.797753 2.434219 1.405896 0.000000 30 C 2.422980 2.797076 2.416470 1.387796 0.000000 31 C 3.726400 2.457324 1.432802 2.458850 3.726332 32 H 12.538068 13.792183 14.021423 13.024134 11.692996 33 H 9.516559 10.870036 11.436181 10.748350 9.379036 34 H 9.032214 10.317094 10.699743 9.870282 8.521686 35 H 11.301133 12.335987 12.256577 11.118090 9.964869 36 H 6.271394 7.347298 7.339190 6.243338 4.940205 37 H 2.888803 4.225216 5.278932 5.317583 4.327437 38 H 1.083855 2.130934 3.390949 3.881476 3.413479 39 H 2.149211 1.083947 2.161464 3.416302 3.881016 40 H 3.881874 3.416053 2.161970 1.084131 2.149133 41 H 3.402122 3.880240 3.400762 2.146192 1.083202 42 H 8.305367 9.458034 9.570881 8.549250 7.259786 43 H 7.677858 8.929921 9.290954 8.479476 7.152528 31 32 33 34 35 31 C 0.000000 32 H 15.384139 0.000000 33 H 12.856589 4.172057 0.000000 34 H 12.089488 5.300521 3.921964 0.000000 35 H 13.470048 6.239391 7.399580 4.269557 0.000000 36 H 8.659918 6.851477 5.457202 4.524087 5.862618 37 H 6.613476 10.726819 7.219421 7.073732 10.204450 38 H 4.586329 12.532354 9.242904 8.944651 11.573796 39 H 2.679918 14.670794 11.581686 11.127683 13.301461 40 H 2.681383 13.371040 11.379976 10.385734 11.240307 41 H 4.602179 10.956138 8.960988 7.973475 9.106154 42 H 10.896734 4.603697 3.842441 4.549416 6.150490 43 H 10.667917 5.145387 2.774377 4.544641 7.264131 36 37 38 39 40 36 H 0.000000 37 H 5.549300 0.000000 38 H 6.626140 2.215097 0.000000 39 H 8.347346 4.664499 2.451799 0.000000 40 H 6.566384 6.342645 4.965564 4.311499 0.000000 41 H 4.134004 4.814714 4.308457 4.964186 2.477398 42 H 2.688964 7.067809 8.478543 10.389388 8.886930 43 H 3.310090 6.007124 7.641922 9.750496 9.011499 41 42 43 41 H 0.000000 42 H 6.525029 0.000000 43 H 6.646147 1.781530 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): 0.3099561 0.0578092 0.0546222 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 2787.7185724187 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67606.chk" B after Tr= -0.000091 0.000052 -0.000029 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= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2359. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2928 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2359. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1777 1233. Error on total polarization charges = 0.01037 SCF Done: E(RB3LYP) = -1754.75193615 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 -0.000001042 -0.000000090 -0.000000396 2 9 -0.000000642 0.000002216 0.000000170 3 9 0.000001165 0.000000107 0.000000577 4 8 -0.000001267 0.000000248 -0.000000226 5 1 -0.000000816 0.000000613 -0.000000350 6 7 -0.000001241 -0.000000447 -0.000000432 7 7 -0.000000163 -0.000000603 -0.000000151 8 7 -0.000000519 -0.000000587 -0.000000201 9 7 0.000000183 -0.000000144 0.000000284 10 7 0.000001632 -0.000000516 0.000000675 11 6 -0.000000594 -0.000000520 -0.000000556 12 6 -0.000001318 -0.000000813 -0.000000666 13 6 -0.000000183 -0.000000806 -0.000000410 14 6 -0.000000214 -0.000000227 -0.000000082 15 6 -0.000000239 0.000000791 -0.000000140 16 6 -0.000000338 0.000001342 0.000000116 17 6 -0.000000236 0.000001614 0.000000240 18 6 0.000000518 0.000001927 0.000000673 19 6 0.000000994 0.000001058 0.000000597 20 6 0.000000530 0.000000312 0.000000192 21 6 -0.000000002 0.000000003 0.000000189 22 6 -0.000000082 -0.000000320 -0.000000483 23 6 -0.000000827 -0.000000204 -0.000000203 24 6 -0.000000018 -0.000000214 -0.000000313 25 6 0.000000219 -0.000000394 0.000000230 26 6 -0.000000045 -0.000000477 -0.000000229 27 6 0.000000260 -0.000000516 0.000000155 28 6 0.000000964 -0.000000372 0.000000444 29 6 0.000001330 -0.000000282 0.000000451 30 6 0.000001006 -0.000000330 0.000000294 31 6 0.000001429 -0.000000683 0.000000064 32 1 -0.000000502 -0.000000416 -0.000000244 33 1 -0.000001586 -0.000000625 -0.000000700 34 1 -0.000000956 0.000001233 -0.000000021 35 1 0.000000717 0.000002099 0.000000669 36 1 0.000000647 -0.000000147 0.000000143 37 1 -0.000001159 -0.000000309 -0.000000512 38 1 -0.000000609 -0.000000428 -0.000000300 39 1 0.000000032 -0.000000543 -0.000000149 40 1 0.000001896 -0.000000378 0.000000620 41 1 0.000001248 -0.000000218 0.000000405 42 1 0.000000280 -0.000000909 -0.000000059 43 1 -0.000000452 -0.000001042 -0.000000365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002216 RMS 0.000000723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000061 Search for a local minimum. Step number 26 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 26 DE= -4.00D-11 DEPred=-4.67D-11 R= 8.57D-01 Trust test= 8.57D-01 RLast= 1.89D-04 DXMaxT set to 1.34D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00027 0.00304 0.00342 0.00686 0.00944 Eigenvalues --- 0.01192 0.01486 0.01502 0.01605 0.01734 Eigenvalues --- 0.01757 0.01781 0.01951 0.02009 0.02017 Eigenvalues --- 0.02019 0.02083 0.02088 0.02114 0.02127 Eigenvalues --- 0.02130 0.02159 0.02163 0.02167 0.02240 Eigenvalues --- 0.02296 0.02314 0.02388 0.02423 0.02438 Eigenvalues --- 0.02494 0.03781 0.04340 0.04747 0.05086 Eigenvalues --- 0.05498 0.06489 0.06719 0.07093 0.07549 Eigenvalues --- 0.07826 0.08261 0.09425 0.11811 0.12927 Eigenvalues --- 0.15184 0.15715 0.15793 0.15981 0.16000 Eigenvalues --- 0.16004 0.16007 0.16032 0.16041 0.16149 Eigenvalues --- 0.16224 0.17564 0.19143 0.19906 0.22044 Eigenvalues --- 0.22489 0.22909 0.23104 0.23656 0.23791 Eigenvalues --- 0.24012 0.24135 0.24246 0.24898 0.24980 Eigenvalues --- 0.25016 0.25149 0.25314 0.25727 0.25791 Eigenvalues --- 0.26610 0.28252 0.31219 0.33142 0.34162 Eigenvalues --- 0.34415 0.34667 0.35027 0.35165 0.35286 Eigenvalues --- 0.35386 0.35402 0.35515 0.35572 0.35759 Eigenvalues --- 0.35923 0.36049 0.36317 0.36756 0.38808 Eigenvalues --- 0.39122 0.39581 0.40758 0.41361 0.41905 Eigenvalues --- 0.42427 0.43323 0.44665 0.44760 0.45344 Eigenvalues --- 0.45459 0.45882 0.46120 0.46178 0.47790 Eigenvalues --- 0.48250 0.49291 0.50454 0.50584 0.51160 Eigenvalues --- 0.52371 0.53106 0.53907 0.54890 0.56337 Eigenvalues --- 0.58781 0.65279 1.26102 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.57522321D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61085 0.38915 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002153 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 3.38087 -0.00000 -0.00000 0.00000 -0.00000 3.38087 R2 3.20038 0.00000 -0.00000 0.00000 0.00000 3.20038 R3 2.56536 0.00000 0.00000 -0.00000 0.00000 2.56536 R4 2.61858 0.00000 -0.00000 0.00000 0.00000 2.61858 R5 1.83168 -0.00000 0.00000 -0.00000 -0.00000 1.83168 R6 2.68140 -0.00000 0.00000 -0.00000 -0.00000 2.68140 R7 2.57928 0.00000 -0.00000 0.00000 -0.00000 2.57928 R8 2.50307 -0.00000 0.00000 -0.00000 0.00000 2.50307 R9 2.57742 0.00000 0.00000 -0.00000 -0.00000 2.57742 R10 2.50223 0.00000 -0.00000 0.00000 0.00000 2.50223 R11 2.55467 0.00000 -0.00000 0.00000 0.00000 2.55467 R12 2.73975 -0.00000 0.00000 -0.00000 -0.00000 2.73975 R13 2.54516 0.00000 0.00000 0.00000 0.00000 2.54516 R14 2.53667 -0.00000 -0.00000 0.00000 0.00000 2.53667 R15 2.19940 0.00000 -0.00000 0.00000 0.00000 2.19940 R16 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R17 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R18 2.94788 -0.00000 0.00000 -0.00000 0.00000 2.94788 R19 2.05423 -0.00000 0.00000 -0.00000 -0.00000 2.05423 R20 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06377 R21 2.96833 0.00000 -0.00000 0.00000 0.00000 2.96833 R22 2.80823 0.00000 -0.00000 0.00000 0.00000 2.80823 R23 2.64853 -0.00000 0.00000 -0.00000 -0.00000 2.64853 R24 2.64328 -0.00000 0.00000 -0.00000 -0.00000 2.64328 R25 2.62671 -0.00000 0.00000 -0.00000 -0.00000 2.62671 R26 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R27 2.64253 0.00000 -0.00000 0.00000 0.00000 2.64253 R28 2.62392 -0.00000 0.00000 -0.00000 -0.00000 2.62392 R29 2.05900 -0.00000 0.00000 -0.00000 -0.00000 2.05900 R30 2.59118 -0.00000 0.00000 -0.00000 -0.00000 2.59118 R31 2.61195 -0.00000 0.00000 -0.00000 -0.00000 2.61195 R32 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R33 2.66233 -0.00000 0.00000 -0.00000 0.00000 2.66233 R34 2.04246 -0.00000 0.00000 0.00000 0.00000 2.04246 R35 2.78842 0.00000 -0.00000 0.00000 0.00000 2.78842 R36 2.65561 -0.00000 0.00000 -0.00000 -0.00000 2.65561 R37 2.65709 -0.00000 0.00000 0.00000 0.00000 2.65709 R38 2.62458 0.00000 -0.00000 0.00000 0.00000 2.62458 R39 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R40 2.65508 -0.00000 -0.00000 0.00000 -0.00000 2.65508 R41 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 R42 2.65676 0.00000 -0.00000 0.00000 -0.00000 2.65676 R43 2.70760 -0.00000 0.00000 -0.00000 -0.00000 2.70760 R44 2.62255 0.00000 0.00000 -0.00000 -0.00000 2.62255 R45 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R46 2.04696 0.00000 -0.00000 -0.00000 -0.00000 2.04696 A1 1.55060 0.00000 -0.00000 0.00000 0.00000 1.55060 A2 1.90958 0.00000 -0.00000 0.00000 0.00000 1.90958 A3 1.78924 0.00000 -0.00000 0.00000 0.00000 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0.00000 -0.00000 0.00000 -0.00335 D95 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D96 3.14109 0.00000 -0.00000 0.00000 0.00000 3.14109 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D99 0.00100 0.00000 -0.00000 0.00000 -0.00000 0.00100 D100 -3.14107 0.00000 -0.00000 0.00000 0.00000 -3.14107 D101 -3.14095 0.00000 0.00000 -0.00000 0.00000 -3.14095 D102 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D103 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 D104 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.14073 -0.00000 -0.00000 -0.00000 -0.00000 -3.14073 D106 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-7.834184D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176918 5.333947 7.729721 2 9 0 -0.350516 7.448508 1.367940 3 9 0 2.902426 10.173576 4.808659 4 8 0 2.671208 5.922600 5.014290 5 1 0 1.722968 5.726707 4.969844 6 7 0 5.256302 6.050384 1.667017 7 7 0 4.960315 8.130626 2.527979 8 7 0 4.756948 7.180640 3.485278 9 7 0 1.853781 7.720681 8.754305 10 7 0 -0.051515 9.152095 15.999177 11 6 0 5.255741 7.400078 1.463869 12 6 0 4.935189 5.952832 2.948362 13 6 0 4.377397 7.547853 4.835486 14 6 0 2.858728 7.325541 5.114171 15 6 0 1.977442 8.111030 4.077989 16 6 0 1.169528 7.414271 3.169076 17 6 0 0.428348 8.136688 2.241251 18 6 0 0.421190 9.534878 2.220264 19 6 0 1.247291 10.222934 3.098969 20 6 0 2.010603 9.506260 3.984351 21 6 0 2.502951 7.840380 6.462026 22 6 0 2.170156 7.117724 7.592268 23 6 0 1.760378 5.492569 9.363586 24 6 0 1.630402 6.842626 9.744770 25 6 0 1.271560 7.317342 11.095021 26 6 0 1.088370 6.424426 12.164587 27 6 0 0.748218 6.891504 13.427556 28 6 0 0.585670 8.270617 13.641276 29 6 0 0.768357 9.172804 12.578626 30 6 0 1.107988 8.695545 11.320511 31 6 0 0.234184 8.756813 14.942426 32 1 0 5.484983 7.855731 0.510208 33 1 0 4.821807 5.044180 3.520431 34 1 0 1.137898 6.332750 3.132986 35 1 0 -0.268777 10.037027 1.542791 36 1 0 2.502324 8.917310 6.586355 37 1 0 1.621889 4.613962 9.977633 38 1 0 1.212867 5.356974 12.023919 39 1 0 0.609401 6.195972 14.247255 40 1 0 0.643265 10.236878 12.744273 41 1 0 1.249301 9.385963 10.497905 42 1 0 4.629141 8.596426 4.972598 43 1 0 4.942377 6.938343 5.543992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164604 0.000000 3 F 5.699208 5.463165 0.000000 4 O 2.822127 4.975448 4.262222 0.000000 5 H 2.824403 4.498628 4.603449 0.969283 0.000000 6 N 6.837562 5.786243 5.693097 4.231226 4.847461 7 N 6.528922 5.478677 3.689180 4.036970 4.714015 8 N 5.299257 5.535438 3.761416 2.875909 3.677349 9 N 2.617382 7.713066 4.762822 4.229538 4.279625 10 N 9.376997 14.733116 11.618816 11.769052 11.684531 11 C 7.280724 5.607287 4.941457 4.633383 5.250953 12 C 5.554500 5.716070 5.040586 3.065058 3.802089 13 C 4.256769 5.864035 3.011756 2.363154 3.221896 14 C 3.357441 4.934432 2.864708 1.418937 1.966482 15 C 4.592072 3.633551 2.375620 2.479354 2.558350 16 C 5.112931 2.357074 3.647592 2.808013 2.529216 17 C 6.405947 1.357532 4.106283 4.197898 3.863841 18 C 7.147343 2.382210 3.642013 5.090944 4.874113 19 C 6.797813 3.639627 2.380115 4.918218 4.893107 20 C 5.609247 4.081033 1.385692 3.786791 3.916497 21 C 2.827641 5.851970 2.887387 2.408761 2.702332 22 C 1.789078 6.723501 4.197967 2.885368 3.002002 23 C 1.693571 8.497760 6.630495 4.464405 4.400135 24 C 2.575891 8.629161 6.089209 4.930229 4.904463 25 C 4.009835 9.862274 7.094798 6.393716 6.344422 26 C 4.694904 10.940143 8.453201 7.340569 7.256298 27 C 6.077211 12.122368 9.470903 8.684452 8.593008 28 C 6.789888 12.336413 9.327580 9.180824 9.108164 29 C 6.342929 11.397568 8.119617 8.450079 8.407165 30 C 5.033560 10.135877 6.914392 7.064085 7.037270 31 C 8.216650 13.649916 10.574496 10.608474 10.528552 32 H 8.332110 5.912240 5.524371 5.651644 6.210785 33 H 4.979711 6.096469 5.626212 2.761940 3.488473 34 H 4.817379 2.564309 4.546799 2.461416 2.020802 35 H 8.147299 2.595704 4.554236 6.133785 5.855817 36 H 3.775402 6.126004 2.213253 3.386472 3.660662 37 H 2.424777 9.276414 7.698531 5.239120 5.130923 38 H 4.401143 10.971261 8.838226 7.182032 7.082152 39 H 6.758583 12.975633 10.496018 9.464324 9.355779 40 H 7.178896 11.755150 8.251169 9.081750 9.052577 41 H 4.994212 9.469394 5.976679 6.639785 6.646351 42 H 4.925331 6.253659 2.344317 3.314299 4.084254 43 H 3.872888 6.761242 3.894720 2.543723 3.487449 6 7 8 9 10 6 N 0.000000 7 N 2.270742 0.000000 8 N 2.198387 1.363910 0.000000 9 N 8.037207 6.970347 6.040088 0.000000 10 N 15.595009 14.409545 13.550114 7.626746 0.000000 11 C 1.364897 1.324125 2.093571 8.051495 15.572787 12 C 1.324566 2.218139 1.351873 6.806566 14.332699 13 C 3.613043 2.450307 1.449815 4.664295 12.116800 14 C 4.388309 3.428296 2.505499 3.796924 11.414428 15 C 4.561795 3.361614 2.990416 4.694208 12.137347 16 C 4.562684 3.910784 3.608899 5.635323 13.004709 17 C 5.290704 4.541032 4.604173 6.680179 13.803689 18 C 5.985490 4.761330 5.093280 6.930896 13.792331 19 C 5.960942 4.300039 4.660739 6.213849 13.009571 20 C 5.277089 3.565696 3.633179 5.095621 12.195647 21 C 5.811810 4.647538 3.791674 2.385433 9.960076 22 C 6.765509 5.870092 4.854155 1.346841 8.930319 23 C 8.471706 7.995277 6.810545 2.311802 7.791415 24 C 8.889594 8.051666 7.005054 1.342348 6.876052 25 C 10.313613 9.362828 8.371070 2.445530 5.400702 26 C 11.300908 10.524604 9.453080 3.727755 4.841859 27 C 12.623017 11.750658 10.723917 4.873303 3.516117 28 C 13.043278 11.944140 11.033218 5.078683 2.596672 29 C 12.204685 10.939567 10.127514 4.232285 3.517497 30 C 10.834913 9.616037 8.775006 2.844641 4.841776 31 C 14.449322 13.298380 12.417969 6.479931 1.163870 32 H 2.156335 2.102913 3.136371 9.009384 16.499743 33 H 2.153224 3.245041 2.137734 6.585308 14.012256 34 H 4.380645 4.267231 3.733705 5.834215 13.225062 35 H 6.814342 5.652289 6.098370 7.866171 14.485074 36 H 6.324835 4.809470 4.209041 2.559792 9.755943 37 H 9.183605 8.888720 7.652915 3.346940 7.723595 38 H 11.139820 10.578723 9.423091 4.085126 5.639529 39 H 13.411833 12.649694 11.575485 5.834871 3.499243 40 H 12.708754 11.289193 10.582625 4.869953 3.500553 41 H 10.255083 8.880722 8.145181 2.485700 5.657809 42 H 4.219303 2.510539 2.057402 4.771882 11.991778 43 H 3.989730 3.243176 2.081200 4.523007 11.796209 11 12 13 14 15 11 C 0.000000 12 C 2.097855 0.000000 13 C 3.487280 2.533073 0.000000 14 C 4.367600 3.299507 1.559949 0.000000 15 C 4.252802 3.831729 2.578905 1.570774 0.000000 16 C 4.427761 4.045333 3.617345 2.577725 1.401542 17 C 4.944759 5.057751 4.761488 3.849465 2.402906 18 C 5.338762 5.808388 5.141908 4.381491 2.810766 19 C 5.168147 5.644205 4.468681 3.879776 2.439619 20 C 4.617331 4.717343 3.187711 2.598335 1.398762 21 C 5.723049 4.671665 2.498951 1.486052 2.456225 22 C 6.867156 5.528855 3.557636 2.580365 3.657041 23 C 8.846563 7.172612 5.619312 4.756436 5.902625 24 C 9.056884 7.609501 5.669603 4.815022 5.817361 25 C 10.423034 9.036156 6.991505 6.187870 7.096967 26 C 11.524940 9.997961 8.111443 7.324926 8.308318 27 C 12.794773 11.323662 9.350155 8.588074 9.508556 28 C 13.071214 11.774075 9.614651 8.875330 9.665348 29 C 12.116805 10.976005 8.696082 7.968696 8.651593 30 C 10.771977 9.605354 7.352672 6.592470 7.317905 31 C 14.447431 13.184055 10.989906 10.272846 11.022339 32 H 1.081500 3.141321 4.475440 5.326799 5.009699 33 H 3.157214 1.079707 2.862735 3.405627 4.219817 34 H 4.569658 3.820712 3.856077 2.805706 2.181776 35 H 6.122094 6.762954 6.214882 5.467010 3.896433 36 H 6.010254 5.286014 2.908066 2.197288 2.686538 37 H 9.667031 7.885504 6.530101 5.704007 6.867438 38 H 11.490594 9.827332 8.154003 7.370802 8.444359 39 H 13.654790 12.101096 10.227745 9.473575 10.438053 40 H 12.512788 11.521004 9.150055 8.461833 9.022401 41 H 10.080135 9.075669 6.725075 5.984997 6.585664 42 H 3.759661 3.343618 1.087051 2.183930 2.840324 43 H 4.118106 2.776432 1.092102 2.162466 3.509302 16 17 18 19 20 16 C 0.000000 17 C 1.389998 0.000000 18 C 2.440743 1.398366 0.000000 19 C 2.810614 2.399744 1.388520 0.000000 20 C 2.397602 2.723537 2.374669 1.371192 0.000000 21 C 3.578143 4.712401 5.019721 4.308526 3.025961 22 C 4.544648 5.718878 6.144912 5.539291 4.329853 23 C 6.512603 7.713192 8.316294 7.866704 6.716286 24 C 6.616565 7.708588 8.082611 7.465917 6.357824 25 C 7.927194 8.931494 9.187051 8.507638 7.476576 26 C 9.050171 10.091584 10.440767 9.830532 8.790022 27 C 10.280428 11.259939 11.519452 10.864033 9.879509 28 C 10.523364 11.401897 11.491950 10.741951 9.839383 29 C 9.580866 10.394732 10.370500 9.549661 8.689990 30 C 8.251748 9.121798 9.164643 8.363377 7.435807 31 C 11.886507 12.717787 12.747304 11.976784 11.126399 32 H 5.087988 5.352103 5.602305 5.501215 5.183168 33 H 4.368057 5.522897 6.420454 6.306687 5.294171 34 H 1.082585 2.133739 3.405929 3.891871 3.399647 35 H 3.404757 2.141289 1.089577 2.180531 3.382085 36 H 3.963996 4.877568 4.875988 3.929583 2.712762 37 H 7.375826 8.584040 9.264657 8.883519 7.746297 38 H 9.090797 10.200141 10.686126 10.165308 9.082269 39 H 11.159034 12.163194 12.483278 11.870451 10.874216 40 H 9.996422 10.713097 10.549734 9.664208 8.896047 41 H 7.589840 8.390888 8.320294 7.446125 6.558998 42 H 4.076653 5.031727 5.114966 4.194392 2.942987 43 H 4.483428 5.720191 6.183065 5.515464 4.197854 21 22 23 24 25 21 C 0.000000 22 C 1.382183 0.000000 23 C 3.805612 2.438568 0.000000 24 C 3.540234 2.236130 1.408846 0.000000 25 C 4.822296 3.621685 2.562539 1.475568 0.000000 26 C 6.043605 4.749424 3.027467 2.514798 1.405286 27 C 7.245554 6.010297 4.415579 3.787288 2.428156 28 C 7.443299 6.358479 5.234130 4.279414 2.804031 29 C 6.495918 5.572446 4.986453 3.768765 2.428381 30 C 5.126607 4.185393 3.809753 2.487807 1.406074 31 C 8.826343 7.775565 6.641386 5.712195 4.236832 32 H 6.657093 7.854190 9.891386 10.057898 11.405309 33 H 4.674272 5.283058 6.611797 7.222317 8.668676 34 H 3.901132 4.644022 6.317734 6.649678 8.023795 35 H 6.058598 7.146110 9.270081 9.004639 10.050593 36 H 1.084082 2.088230 4.471280 3.878162 4.939914 37 H 4.852374 3.501341 1.080825 2.240812 2.946107 38 H 6.226256 4.863761 2.719471 2.752457 2.170101 39 H 8.179205 6.897422 5.066532 4.661864 3.410645 40 H 6.976263 6.213185 5.931733 4.635990 3.411521 41 H 4.499865 3.799422 4.087346 2.679742 2.153192 42 H 2.703828 3.885336 6.094629 5.902700 7.098836 43 H 2.758127 3.451496 5.177324 5.350222 6.665769 26 27 28 29 30 26 C 0.000000 27 C 1.388868 0.000000 28 C 2.416969 1.405009 0.000000 29 C 2.797753 2.434218 1.405896 0.000000 30 C 2.422980 2.797076 2.416470 1.387796 0.000000 31 C 3.726400 2.457324 1.432802 2.458850 3.726332 32 H 12.538078 13.792192 14.021424 13.024129 11.692991 33 H 9.516568 10.870044 11.436182 10.748343 9.379028 34 H 9.032202 10.317084 10.699740 9.870287 8.521694 35 H 11.301119 12.335973 12.256574 11.118101 9.964881 36 H 6.271396 7.347299 7.339188 6.243335 4.940201 37 H 2.888804 4.225218 5.278935 5.317586 4.327439 38 H 1.083854 2.130934 3.390949 3.881475 3.413479 39 H 2.149211 1.083947 2.161464 3.416302 3.881015 40 H 3.881874 3.416053 2.161970 1.084131 2.149133 41 H 3.402122 3.880240 3.400762 2.146192 1.083202 42 H 8.305381 9.458046 9.570882 8.549241 7.259776 43 H 7.677875 8.929936 9.290956 8.479466 7.152516 31 32 33 34 35 31 C 0.000000 32 H 15.384140 0.000000 33 H 12.856590 4.172058 0.000000 34 H 12.089485 5.300527 3.921953 0.000000 35 H 13.470045 6.239394 7.399569 4.269557 0.000000 36 H 8.659916 6.851479 5.457199 4.524087 5.862619 37 H 6.613479 10.726821 7.219420 7.073731 10.204450 38 H 4.586329 12.532370 9.242921 8.944632 11.573772 39 H 2.679917 14.670806 11.581699 11.127668 13.301440 40 H 2.681383 13.371030 11.379964 10.385745 11.240327 41 H 4.602179 10.956127 8.960973 7.973491 9.106180 42 H 10.896736 4.603696 3.842442 4.549415 6.150488 43 H 10.667919 5.145386 2.774381 4.544640 7.264130 36 37 38 39 40 36 H 0.000000 37 H 5.549300 0.000000 38 H 6.626144 2.215096 0.000000 39 H 8.347349 4.664500 2.451798 0.000000 40 H 6.566378 6.342648 4.965564 4.311499 0.000000 41 H 4.133997 4.814717 4.308457 4.964185 2.477398 42 H 2.688964 7.067811 8.478567 10.389406 8.886913 43 H 3.310089 6.007126 7.641952 9.750518 9.011479 41 42 43 41 H 0.000000 42 H 6.525007 0.000000 43 H 6.646121 1.781530 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): 0.3099561 0.0578092 0.0546222 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 2787.7185500908 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67606.chk" B after Tr= 0.000031 -0.000018 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= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3250. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1933 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3250. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3278 1125. Error on total polarization charges = 0.01037 SCF Done: E(RB3LYP) = -1754.75193615 A.U. after 5 cycles NFock= 5 Conv=0.84D-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 -0.000001031 -0.000000111 -0.000000350 2 9 -0.000000610 0.000002251 0.000000200 3 9 0.000001114 0.000000075 0.000000506 4 8 -0.000001153 0.000000182 -0.000000220 5 1 -0.000000962 0.000000598 -0.000000323 6 7 -0.000001142 -0.000000565 -0.000000347 7 7 -0.000000272 -0.000000506 -0.000000214 8 7 -0.000000440 -0.000000660 -0.000000237 9 7 0.000000187 -0.000000181 0.000000260 10 7 0.000001642 -0.000000549 0.000000594 11 6 -0.000000637 -0.000000486 -0.000000445 12 6 -0.000001402 -0.000000755 -0.000000765 13 6 -0.000000152 -0.000000800 -0.000000300 14 6 -0.000000191 -0.000000209 -0.000000070 15 6 -0.000000094 0.000000780 0.000000030 16 6 -0.000000449 0.000001222 0.000000017 17 6 -0.000000289 0.000001509 0.000000201 18 6 0.000000505 0.000001835 0.000000595 19 6 0.000001059 0.000001219 0.000000687 20 6 0.000000586 0.000000483 0.000000213 21 6 0.000000022 -0.000000045 0.000000136 22 6 -0.000000138 -0.000000299 -0.000000287 23 6 -0.000000828 -0.000000162 -0.000000331 24 6 -0.000000007 -0.000000237 -0.000000280 25 6 0.000000251 -0.000000379 0.000000141 26 6 -0.000000029 -0.000000455 -0.000000228 27 6 0.000000298 -0.000000535 0.000000074 28 6 0.000000983 -0.000000409 0.000000345 29 6 0.000001325 -0.000000299 0.000000400 30 6 0.000000984 -0.000000335 0.000000291 31 6 0.000001383 -0.000000587 0.000000290 32 1 -0.000000491 -0.000000429 -0.000000274 33 1 -0.000001587 -0.000000613 -0.000000730 34 1 -0.000000978 0.000001208 -0.000000077 35 1 0.000000663 0.000002148 0.000000644 36 1 0.000000640 -0.000000111 0.000000163 37 1 -0.000001158 -0.000000275 -0.000000540 38 1 -0.000000597 -0.000000430 -0.000000298 39 1 0.000000039 -0.000000564 -0.000000111 40 1 0.000001874 -0.000000351 0.000000632 41 1 0.000001231 -0.000000217 0.000000409 42 1 0.000000285 -0.000000877 -0.000000045 43 1 -0.000000431 -0.000001078 -0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002251 RMS 0.000000717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000046 Search for a local minimum. Step number 27 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 27 DE= 1.91D-11 DEPred=-7.83D-12 R=-2.44D+00 Trust test=-2.44D+00 RLast= 7.44D-05 DXMaxT set to 6.68D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00037 0.00304 0.00336 0.00681 0.00937 Eigenvalues --- 0.01187 0.01479 0.01501 0.01602 0.01733 Eigenvalues --- 0.01756 0.01784 0.01946 0.01976 0.02016 Eigenvalues --- 0.02019 0.02083 0.02088 0.02106 0.02127 Eigenvalues --- 0.02130 0.02156 0.02159 0.02166 0.02240 Eigenvalues --- 0.02306 0.02320 0.02393 0.02421 0.02431 Eigenvalues --- 0.02496 0.03717 0.04351 0.04761 0.05093 Eigenvalues --- 0.05489 0.06475 0.06644 0.07100 0.07500 Eigenvalues --- 0.07799 0.08261 0.09387 0.11621 0.12901 Eigenvalues --- 0.15044 0.15253 0.15788 0.15978 0.15989 Eigenvalues --- 0.16000 0.16004 0.16007 0.16037 0.16146 Eigenvalues --- 0.16215 0.17542 0.18868 0.19735 0.22043 Eigenvalues --- 0.22440 0.22914 0.23072 0.23606 0.23783 Eigenvalues --- 0.24001 0.24143 0.24181 0.24765 0.24970 Eigenvalues --- 0.25011 0.25146 0.25284 0.25665 0.25792 Eigenvalues --- 0.26610 0.28254 0.31197 0.33149 0.34011 Eigenvalues --- 0.34392 0.34574 0.35016 0.35076 0.35269 Eigenvalues --- 0.35385 0.35401 0.35479 0.35557 0.35685 Eigenvalues --- 0.35923 0.36005 0.36097 0.36472 0.38688 Eigenvalues --- 0.39108 0.39603 0.40580 0.41368 0.41907 Eigenvalues --- 0.42348 0.42920 0.44209 0.44768 0.44955 Eigenvalues --- 0.45477 0.45899 0.46124 0.46178 0.47702 Eigenvalues --- 0.48239 0.49245 0.50417 0.50600 0.51124 Eigenvalues --- 0.52141 0.53061 0.53828 0.54680 0.55386 Eigenvalues --- 0.58764 0.65085 1.25779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-2.18178864D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54673 0.45327 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001168 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 3.38087 -0.00000 0.00000 -0.00000 -0.00000 3.38087 R2 3.20038 -0.00000 -0.00000 0.00000 -0.00000 3.20038 R3 2.56536 0.00000 -0.00000 0.00000 0.00000 2.56536 R4 2.61858 0.00000 -0.00000 0.00000 0.00000 2.61858 R5 1.83168 -0.00000 0.00000 -0.00000 -0.00000 1.83168 R6 2.68140 -0.00000 0.00000 -0.00000 -0.00000 2.68140 R7 2.57928 0.00000 0.00000 -0.00000 -0.00000 2.57928 R8 2.50307 -0.00000 -0.00000 -0.00000 -0.00000 2.50307 R9 2.57742 0.00000 0.00000 0.00000 0.00000 2.57742 R10 2.50223 0.00000 -0.00000 0.00000 0.00000 2.50223 R11 2.55467 0.00000 -0.00000 0.00000 0.00000 2.55467 R12 2.73975 -0.00000 0.00000 -0.00000 -0.00000 2.73975 R13 2.54516 0.00000 -0.00000 0.00000 0.00000 2.54516 R14 2.53667 -0.00000 -0.00000 -0.00000 -0.00000 2.53667 R15 2.19940 0.00000 -0.00000 0.00000 0.00000 2.19940 R16 2.04374 0.00000 0.00000 -0.00000 -0.00000 2.04374 R17 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R18 2.94788 -0.00000 -0.00000 0.00000 0.00000 2.94788 R19 2.05423 -0.00000 0.00000 -0.00000 -0.00000 2.05423 R20 2.06377 0.00000 0.00000 -0.00000 -0.00000 2.06377 R21 2.96833 0.00000 -0.00000 0.00000 0.00000 2.96833 R22 2.80823 -0.00000 -0.00000 0.00000 0.00000 2.80823 R23 2.64853 0.00000 0.00000 -0.00000 -0.00000 2.64853 R24 2.64328 -0.00000 0.00000 -0.00000 -0.00000 2.64328 R25 2.62671 0.00000 0.00000 -0.00000 -0.00000 2.62671 R26 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R27 2.64253 0.00000 -0.00000 0.00000 0.00000 2.64253 R28 2.62392 0.00000 0.00000 0.00000 0.00000 2.62392 R29 2.05900 0.00000 0.00000 -0.00000 -0.00000 2.05900 R30 2.59118 -0.00000 0.00000 -0.00000 -0.00000 2.59118 R31 2.61195 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-5.237653D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176908 5.333946 7.729722 2 9 0 -0.350510 7.448510 1.367935 3 9 0 2.902433 10.173570 4.808659 4 8 0 2.671203 5.922596 5.014294 5 1 0 1.722962 5.726705 4.969846 6 7 0 5.256295 6.050396 1.667009 7 7 0 4.960316 8.130632 2.527987 8 7 0 4.756946 7.180640 3.485279 9 7 0 1.853779 7.720681 8.754306 10 7 0 -0.051509 9.152098 15.999179 11 6 0 5.255740 7.400092 1.463872 12 6 0 4.935179 5.952835 2.948352 13 6 0 4.377396 7.547844 4.835489 14 6 0 2.858727 7.325536 5.114173 15 6 0 1.977444 8.111027 4.077989 16 6 0 1.169530 7.414270 3.169075 17 6 0 0.428354 8.136687 2.241247 18 6 0 0.421202 9.534878 2.220258 19 6 0 1.247303 10.222932 3.098964 20 6 0 2.010610 9.506256 3.984348 21 6 0 2.502949 7.840377 6.462027 22 6 0 2.170152 7.117723 7.592269 23 6 0 1.760369 5.492569 9.363587 24 6 0 1.630399 6.842626 9.744771 25 6 0 1.271558 7.317343 11.095023 26 6 0 1.088386 6.424428 12.164593 27 6 0 0.748235 6.891507 13.427562 28 6 0 0.585672 8.270619 13.641278 29 6 0 0.768343 9.172805 12.578623 30 6 0 1.107972 8.695544 11.320509 31 6 0 0.234188 8.756816 14.942428 32 1 0 5.484985 7.855752 0.510215 33 1 0 4.821792 5.044179 3.520413 34 1 0 1.137896 6.332749 3.132986 35 1 0 -0.268761 10.037028 1.542782 36 1 0 2.502325 8.917307 6.586355 37 1 0 1.621875 4.613963 9.977634 38 1 0 1.212895 5.356977 12.023928 39 1 0 0.609431 6.195976 14.247264 40 1 0 0.643239 10.236878 12.744267 41 1 0 1.249272 9.385962 10.497900 42 1 0 4.629144 8.596414 4.972608 43 1 0 4.942375 6.938326 5.543991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164605 0.000000 3 F 5.699207 5.463165 0.000000 4 O 2.822124 4.975449 4.262222 0.000000 5 H 2.824402 4.498628 4.603449 0.969282 0.000000 6 N 6.837574 5.786228 5.693083 4.231235 4.847468 7 N 6.528925 5.478675 3.689166 4.036977 4.714021 8 N 5.299261 5.535431 3.761408 2.875915 3.677352 9 N 2.617382 7.713070 4.762822 4.229537 4.279625 10 N 9.376996 14.733124 11.618817 11.769051 11.684531 11 C 7.280731 5.607280 4.941441 4.633392 5.250961 12 C 5.554510 5.716054 5.040576 3.065064 3.802092 13 C 4.256768 5.864034 3.011756 2.363154 3.221896 14 C 3.357440 4.934432 2.864708 1.418937 1.966482 15 C 4.592072 3.633551 2.375620 2.479354 2.558351 16 C 5.112931 2.357074 3.647592 2.808014 2.529216 17 C 6.405947 1.357532 4.106283 4.197899 3.863842 18 C 7.147344 2.382210 3.642013 5.090945 4.874114 19 C 6.797814 3.639628 2.380115 4.918218 4.893108 20 C 5.609247 4.081033 1.385692 3.786792 3.916497 21 C 2.827641 5.851971 2.887387 2.408761 2.702332 22 C 1.789078 6.723503 4.197967 2.885366 3.002002 23 C 1.693571 8.497762 6.630494 4.464403 4.400134 24 C 2.575891 8.629164 6.089208 4.930227 4.904463 25 C 4.009835 9.862279 7.094798 6.393715 6.344422 26 C 4.694903 10.940155 8.453200 7.340567 7.256300 27 C 6.077210 12.122380 9.470902 8.684450 8.593010 28 C 6.789888 12.336420 9.327581 9.180823 9.108165 29 C 6.342928 11.397568 8.119619 8.450078 8.407164 30 C 5.033560 10.135877 6.914394 7.064084 7.037268 31 C 8.216650 13.649923 10.574498 10.608473 10.528553 32 H 8.332116 5.912236 5.524354 5.651654 6.210794 33 H 4.979725 6.096448 5.626205 2.761944 3.488473 34 H 4.817378 2.564309 4.546799 2.461416 2.020802 35 H 8.147301 2.595705 4.554236 6.133786 5.855818 36 H 3.775402 6.126006 2.213253 3.386471 3.660662 37 H 2.424777 9.276415 7.698530 5.239118 5.130922 38 H 4.401142 10.971277 8.838224 7.182030 7.082156 39 H 6.758583 12.975649 10.496017 9.464322 9.355783 40 H 7.178896 11.755147 8.251172 9.081748 9.052574 41 H 4.994212 9.469387 5.976682 6.639783 6.646347 42 H 4.925326 6.253663 2.344319 3.314299 4.084254 43 H 3.872888 6.761239 3.894725 2.543720 3.487447 6 7 8 9 10 6 N 0.000000 7 N 2.270742 0.000000 8 N 2.198387 1.363910 0.000000 9 N 8.037210 6.970343 6.040089 0.000000 10 N 15.595013 14.409538 13.550114 7.626747 0.000000 11 C 1.364897 1.324125 2.093571 8.051494 15.572783 12 C 1.324566 2.218139 1.351873 6.806571 14.332705 13 C 3.613043 2.450306 1.449815 4.664294 12.116799 14 C 4.388309 3.428296 2.505499 3.796924 11.414428 15 C 4.561786 3.361609 2.990410 4.694210 12.137350 16 C 4.562675 3.910783 3.608894 5.635325 13.004713 17 C 5.290687 4.541028 4.604166 6.680182 13.803696 18 C 5.985468 4.761319 5.093269 6.930900 13.792340 19 C 5.960921 4.300023 4.660727 6.213853 13.009579 20 C 5.277073 3.565682 3.633169 5.095623 12.195652 21 C 5.811811 4.647534 3.791673 2.385433 9.960077 22 C 6.765514 5.870090 4.854156 1.346841 8.930319 23 C 8.471717 7.995277 6.810548 2.311802 7.791414 24 C 8.889600 8.051663 7.005055 1.342348 6.876052 25 C 10.313619 9.362824 8.371070 2.445530 5.400702 26 C 11.300913 10.524597 9.453078 3.727755 4.841859 27 C 12.623022 11.750650 10.723915 4.873302 3.516117 28 C 13.043283 11.944134 11.033218 5.078683 2.596672 29 C 12.204691 10.939563 10.127516 4.232285 3.517497 30 C 10.834918 9.616034 8.775009 2.844641 4.841776 31 C 14.449326 13.298373 12.417968 6.479931 1.163870 32 H 2.156335 2.102913 3.136371 9.009381 16.499736 33 H 2.153224 3.245041 2.137734 6.585317 14.012269 34 H 4.380642 4.267236 3.733704 5.834216 13.225065 35 H 6.814317 5.652276 6.098358 7.866176 14.485086 36 H 6.324831 4.809462 4.209038 2.559792 9.755945 37 H 9.183618 8.888722 7.652919 3.346940 7.723593 38 H 11.139824 10.578715 9.423087 4.085125 5.639529 39 H 13.411837 12.649686 11.575482 5.834871 3.499243 40 H 12.708759 11.289189 10.582629 4.869953 3.500553 41 H 10.255090 8.880721 8.145187 2.485701 5.657809 42 H 4.219303 2.510538 2.057401 4.771876 11.991770 43 H 3.989731 3.243176 2.081200 4.523011 11.796212 11 12 13 14 15 11 C 0.000000 12 C 2.097855 0.000000 13 C 3.487280 2.533073 0.000000 14 C 4.367600 3.299506 1.559949 0.000000 15 C 4.252795 3.831719 2.578905 1.570775 0.000000 16 C 4.427757 4.045321 3.617345 2.577725 1.401542 17 C 4.944748 5.057734 4.761487 3.849465 2.402906 18 C 5.338744 5.808368 5.141907 4.381491 2.810766 19 C 5.168126 5.644187 4.468680 3.879776 2.439619 20 C 4.617315 4.717329 3.187710 2.598335 1.398761 21 C 5.723047 4.671667 2.498951 1.486052 2.456226 22 C 6.867157 5.528861 3.557635 2.580365 3.657042 23 C 8.846568 7.172622 5.619311 4.756435 5.902626 24 C 9.056885 7.609508 5.669601 4.815021 5.817362 25 C 10.423033 9.036163 6.991504 6.187870 7.096969 26 C 11.524938 9.997965 8.111437 7.324925 8.308322 27 C 12.794770 11.323667 9.350150 8.588073 9.508559 28 C 13.071212 11.774081 9.614650 8.875330 9.665350 29 C 12.116804 10.976012 8.696085 7.968697 8.651594 30 C 10.771976 9.605362 7.352675 6.592471 7.317905 31 C 14.447428 13.184062 10.989905 10.272846 11.022342 32 H 1.081500 3.141321 4.475440 5.326800 5.009693 33 H 3.157214 1.079707 2.862735 3.405626 4.219807 34 H 4.569661 3.820704 3.856077 2.805706 2.181775 35 H 6.122073 6.762932 6.214880 5.467010 3.896433 36 H 6.010247 5.286013 2.908066 2.197288 2.686539 37 H 9.667039 7.885516 6.530100 5.704006 6.867438 38 H 11.490591 9.827335 8.153993 7.370800 8.444363 39 H 13.654787 12.101100 10.227738 9.473573 10.438058 40 H 12.512787 11.521012 9.150060 8.461834 9.022402 41 H 10.080135 9.075678 6.725082 5.984999 6.585663 42 H 3.759660 3.343618 1.087051 2.183930 2.840327 43 H 4.118106 2.776433 1.092102 2.162467 3.509302 16 17 18 19 20 16 C 0.000000 17 C 1.389998 0.000000 18 C 2.440743 1.398366 0.000000 19 C 2.810614 2.399745 1.388520 0.000000 20 C 2.397602 2.723537 2.374669 1.371192 0.000000 21 C 3.578143 4.712402 5.019722 4.308527 3.025962 22 C 4.544649 5.718880 6.144914 5.539293 4.329854 23 C 6.512603 7.713193 8.316296 7.866706 6.716287 24 C 6.616567 7.708591 8.082615 7.465921 6.357826 25 C 7.927197 8.931498 9.187057 8.507643 7.476579 26 C 9.050178 10.091594 10.440777 9.830540 8.790026 27 C 10.280434 11.259949 11.519463 10.864041 9.879514 28 C 10.523367 11.401903 11.491958 10.741958 9.839387 29 C 9.580866 10.394733 10.370503 9.549665 8.689993 30 C 8.251747 9.121798 9.164644 8.363380 7.435809 31 C 11.886511 12.717793 12.747312 11.976792 11.126403 32 H 5.087986 5.352094 5.602286 5.501192 5.183150 33 H 4.368042 5.522877 6.420434 6.306670 5.294159 34 H 1.082585 2.133739 3.405929 3.891871 3.399647 35 H 3.404757 2.141289 1.089577 2.180531 3.382085 36 H 3.963996 4.877570 4.875990 3.929585 2.712763 37 H 7.375826 8.584041 9.264659 8.883521 7.746297 38 H 9.090806 10.200153 10.686139 10.165317 9.082274 39 H 11.159043 12.163207 12.483292 11.870461 10.874222 40 H 9.996420 10.713095 10.549734 9.664210 8.896049 41 H 7.589835 8.390882 8.320290 7.446125 6.558998 42 H 4.076656 5.031731 5.114970 4.194395 2.942989 43 H 4.483425 5.720189 6.183064 5.515464 4.197855 21 22 23 24 25 21 C 0.000000 22 C 1.382183 0.000000 23 C 3.805611 2.438568 0.000000 24 C 3.540234 2.236130 1.408846 0.000000 25 C 4.822296 3.621685 2.562539 1.475568 0.000000 26 C 6.043605 4.749423 3.027467 2.514798 1.405286 27 C 7.245554 6.010296 4.415579 3.787288 2.428156 28 C 7.443299 6.358479 5.234130 4.279414 2.804031 29 C 6.495919 5.572446 4.986452 3.768765 2.428381 30 C 5.126608 4.185394 3.809753 2.487807 1.406074 31 C 8.826343 7.775566 6.641385 5.712194 4.236832 32 H 6.657090 7.854190 9.891390 10.057897 11.405306 33 H 4.674276 5.283067 6.611812 7.222329 8.668688 34 H 3.901132 4.644022 6.317734 6.649679 8.023797 35 H 6.058599 7.146113 9.270084 9.004645 10.050601 36 H 1.084082 2.088230 4.471280 3.878163 4.939915 37 H 4.852374 3.501341 1.080825 2.240812 2.946106 38 H 6.226255 4.863760 2.719471 2.752457 2.170101 39 H 8.179204 6.897422 5.066532 4.661864 3.410645 40 H 6.976265 6.213186 5.931732 4.635990 3.411521 41 H 4.499867 3.799423 4.087345 2.679742 2.153192 42 H 2.703824 3.885331 6.094622 5.902693 7.098828 43 H 2.758131 3.451499 5.177325 5.350224 6.665771 26 27 28 29 30 26 C 0.000000 27 C 1.388868 0.000000 28 C 2.416969 1.405009 0.000000 29 C 2.797753 2.434219 1.405896 0.000000 30 C 2.422980 2.797076 2.416470 1.387796 0.000000 31 C 3.726399 2.457324 1.432802 2.458850 3.726332 32 H 12.538074 13.792187 14.021420 13.024125 11.692987 33 H 9.516578 10.870055 11.436194 10.748357 9.379042 34 H 9.032208 10.317089 10.699742 9.870286 8.521691 35 H 11.301132 12.335987 12.256584 11.118105 9.964884 36 H 6.271396 7.347299 7.339189 6.243337 4.940204 37 H 2.888804 4.225217 5.278933 5.317584 4.327438 38 H 1.083854 2.130934 3.390949 3.881475 3.413479 39 H 2.149211 1.083947 2.161464 3.416302 3.881015 40 H 3.881874 3.416053 2.161970 1.084131 2.149133 41 H 3.402122 3.880240 3.400762 2.146192 1.083202 42 H 8.305368 9.458034 9.570874 8.549238 7.259774 43 H 7.677871 8.929933 9.290959 8.479475 7.152526 31 32 33 34 35 31 C 0.000000 32 H 15.384134 0.000000 33 H 12.856602 4.172058 0.000000 34 H 12.089487 5.300533 3.921939 0.000000 35 H 13.470056 6.239371 7.399548 4.269558 0.000000 36 H 8.659917 6.851470 5.457202 4.524087 5.862621 37 H 6.613478 10.726828 7.219436 7.073730 10.204453 38 H 4.586329 12.532367 9.242929 8.944640 11.573789 39 H 2.679917 14.670802 11.581708 11.127675 13.301457 40 H 2.681383 13.371025 11.379979 10.385742 11.240327 41 H 4.602179 10.956124 8.960988 7.973485 9.106176 42 H 10.896728 4.603694 3.842442 4.549418 6.150492 43 H 10.667922 5.145386 2.774383 4.544636 7.264128 36 37 38 39 40 36 H 0.000000 37 H 5.549300 0.000000 38 H 6.626143 2.215097 0.000000 39 H 8.347348 4.664499 2.451798 0.000000 40 H 6.566380 6.342646 4.965564 4.311499 0.000000 41 H 4.134001 4.814715 4.308457 4.964185 2.477398 42 H 2.688960 7.067805 8.478550 10.389391 8.886914 43 H 3.310095 6.007127 7.641941 9.750511 9.011492 41 42 43 41 H 0.000000 42 H 6.525010 0.000000 43 H 6.646137 1.781529 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): 0.3099569 0.0578092 0.0546222 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 2787.7188845360 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67606.chk" B after Tr= -0.000009 0.000005 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1462. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2377 1510. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1462. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3020 857. Error on total polarization charges = 0.01037 SCF Done: E(RB3LYP) = -1754.75193615 A.U. after 4 cycles NFock= 4 Conv=0.95D-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 -0.000001107 -0.000000165 -0.000000339 2 9 -0.000000589 0.000002290 0.000000251 3 9 0.000001214 0.000000080 0.000000490 4 8 -0.000000997 0.000000087 -0.000000417 5 1 -0.000001101 0.000000571 -0.000000347 6 7 -0.000001417 -0.000000555 -0.000000592 7 7 0.000000026 -0.000000614 -0.000000200 8 7 -0.000000716 -0.000000661 -0.000000242 9 7 0.000000223 -0.000000200 0.000000123 10 7 0.000001667 -0.000000590 0.000000481 11 6 -0.000000634 -0.000000494 -0.000000369 12 6 -0.000000941 -0.000000666 -0.000000646 13 6 -0.000000401 -0.000000683 -0.000000301 14 6 -0.000000213 -0.000000011 -0.000000003 15 6 -0.000000007 0.000000587 0.000000152 16 6 -0.000000437 0.000001259 0.000000037 17 6 -0.000000246 0.000001682 0.000000183 18 6 0.000000554 0.000001666 0.000000554 19 6 0.000000915 0.000001245 0.000000550 20 6 0.000000480 0.000000495 0.000000342 21 6 0.000000063 -0.000000083 0.000000010 22 6 -0.000000112 -0.000000170 -0.000000108 23 6 -0.000000703 -0.000000192 -0.000000348 24 6 -0.000000152 -0.000000256 -0.000000116 25 6 0.000000264 -0.000000347 0.000000092 26 6 -0.000000021 -0.000000412 -0.000000239 27 6 0.000000289 -0.000000526 0.000000027 28 6 0.000001002 -0.000000485 0.000000257 29 6 0.000001350 -0.000000300 0.000000375 30 6 0.000000992 -0.000000367 0.000000262 31 6 0.000001325 -0.000000484 0.000000549 32 1 -0.000000503 -0.000000461 -0.000000283 33 1 -0.000001596 -0.000000679 -0.000000677 34 1 -0.000000997 0.000001187 -0.000000101 35 1 0.000000646 0.000002157 0.000000682 36 1 0.000000626 -0.000000090 0.000000191 37 1 -0.000001163 -0.000000306 -0.000000506 38 1 -0.000000606 -0.000000477 -0.000000310 39 1 0.000000023 -0.000000581 -0.000000087 40 1 0.000001876 -0.000000315 0.000000655 41 1 0.000001242 -0.000000207 0.000000417 42 1 0.000000345 -0.000000827 -0.000000077 43 1 -0.000000462 -0.000001103 -0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002290 RMS 0.000000715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000035 Search for a local minimum. Step number 28 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 28 DE= 1.00D-11 DEPred=-5.24D-12 R=-1.91D+00 Trust test=-1.91D+00 RLast= 4.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00032 0.00298 0.00334 0.00678 0.00932 Eigenvalues --- 0.01193 0.01472 0.01497 0.01605 0.01734 Eigenvalues --- 0.01757 0.01785 0.01951 0.01992 0.02017 Eigenvalues --- 0.02019 0.02083 0.02088 0.02101 0.02127 Eigenvalues --- 0.02130 0.02155 0.02159 0.02166 0.02241 Eigenvalues --- 0.02304 0.02317 0.02399 0.02427 0.02432 Eigenvalues --- 0.02500 0.03790 0.04345 0.04763 0.05115 Eigenvalues --- 0.05486 0.06474 0.06682 0.07121 0.07528 Eigenvalues --- 0.07815 0.08261 0.09402 0.11851 0.12917 Eigenvalues --- 0.15027 0.15325 0.15802 0.15972 0.15985 Eigenvalues --- 0.16000 0.16004 0.16007 0.16046 0.16152 Eigenvalues --- 0.16230 0.17593 0.18924 0.19828 0.22044 Eigenvalues --- 0.22450 0.22922 0.23082 0.23545 0.23782 Eigenvalues --- 0.23997 0.24119 0.24192 0.24726 0.24981 Eigenvalues --- 0.25012 0.25137 0.25290 0.25694 0.25801 Eigenvalues --- 0.26614 0.28254 0.31181 0.33179 0.33749 Eigenvalues --- 0.34429 0.34651 0.35029 0.35067 0.35289 Eigenvalues --- 0.35385 0.35401 0.35482 0.35567 0.35685 Eigenvalues --- 0.35920 0.35976 0.36300 0.36582 0.38604 Eigenvalues --- 0.39132 0.39642 0.40489 0.41383 0.41912 Eigenvalues --- 0.42394 0.42604 0.44178 0.44795 0.44952 Eigenvalues --- 0.45557 0.45898 0.46123 0.46195 0.47731 Eigenvalues --- 0.48289 0.49346 0.50472 0.50579 0.51209 Eigenvalues --- 0.52197 0.53039 0.53686 0.54481 0.55279 Eigenvalues --- 0.58754 0.64961 1.25675 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.60249634D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61768 0.38232 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000625 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 3.38087 0.00000 0.00000 -0.00000 0.00000 3.38087 R2 3.20038 -0.00000 0.00000 -0.00000 -0.00000 3.20038 R3 2.56536 -0.00000 -0.00000 -0.00000 -0.00000 2.56536 R4 2.61858 0.00000 -0.00000 0.00000 0.00000 2.61858 R5 1.83168 -0.00000 0.00000 -0.00000 0.00000 1.83168 R6 2.68140 0.00000 0.00000 -0.00000 0.00000 2.68140 R7 2.57928 0.00000 0.00000 0.00000 0.00000 2.57928 R8 2.50307 -0.00000 0.00000 -0.00000 -0.00000 2.50307 R9 2.57742 0.00000 -0.00000 0.00000 0.00000 2.57742 R10 2.50223 -0.00000 -0.00000 0.00000 -0.00000 2.50223 R11 2.55467 0.00000 -0.00000 0.00000 0.00000 2.55467 R12 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R13 2.54516 0.00000 -0.00000 0.00000 0.00000 2.54516 R14 2.53667 -0.00000 0.00000 -0.00000 -0.00000 2.53667 R15 2.19940 -0.00000 -0.00000 0.00000 -0.00000 2.19940 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04035 0.00000 0.00000 -0.00000 0.00000 2.04035 R18 2.94788 -0.00000 -0.00000 -0.00000 -0.00000 2.94788 R19 2.05423 0.00000 0.00000 0.00000 0.00000 2.05423 R20 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 R21 2.96833 -0.00000 -0.00000 0.00000 -0.00000 2.96833 R22 2.80823 0.00000 -0.00000 0.00000 0.00000 2.80823 R23 2.64853 -0.00000 0.00000 0.00000 0.00000 2.64853 R24 2.64328 -0.00000 0.00000 -0.00000 0.00000 2.64328 R25 2.62671 -0.00000 0.00000 -0.00000 0.00000 2.62671 R26 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 R27 2.64253 -0.00000 -0.00000 0.00000 -0.00000 2.64253 R28 2.62392 0.00000 -0.00000 0.00000 0.00000 2.62392 R29 2.05900 0.00000 0.00000 0.00000 0.00000 2.05900 R30 2.59118 0.00000 0.00000 0.00000 0.00000 2.59118 R31 2.61195 0.00000 0.00000 -0.00000 0.00000 2.61195 R32 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R33 2.66233 -0.00000 0.00000 -0.00000 0.00000 2.66233 R34 2.04246 0.00000 0.00000 -0.00000 0.00000 2.04246 R35 2.78842 -0.00000 -0.00000 -0.00000 -0.00000 2.78842 R36 2.65561 -0.00000 0.00000 -0.00000 -0.00000 2.65561 R37 2.65709 -0.00000 0.00000 -0.00000 -0.00000 2.65709 R38 2.62458 0.00000 -0.00000 0.00000 0.00000 2.62458 R39 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R40 2.65508 0.00000 -0.00000 0.00000 0.00000 2.65508 R41 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 R42 2.65676 0.00000 -0.00000 0.00000 0.00000 2.65676 R43 2.70760 0.00000 0.00000 0.00000 0.00000 2.70760 R44 2.62255 0.00000 0.00000 0.00000 0.00000 2.62255 R45 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 R46 2.04696 0.00000 -0.00000 0.00000 0.00000 2.04696 A1 1.55060 0.00000 0.00000 0.00000 0.00000 1.55060 A2 1.90958 0.00000 -0.00000 0.00000 0.00000 1.90958 A3 1.78924 0.00000 -0.00000 0.00000 -0.00000 1.78924 A4 1.78548 0.00000 0.00000 0.00000 0.00000 1.78548 A5 1.91153 -0.00000 -0.00000 -0.00000 -0.00000 1.91153 A6 2.11329 0.00000 0.00000 0.00000 0.00000 2.11329 A7 2.25807 -0.00000 -0.00000 0.00000 -0.00000 2.25807 A8 1.96370 0.00000 0.00000 -0.00000 0.00000 1.96370 A9 2.01093 -0.00000 0.00000 -0.00000 -0.00000 2.01093 A10 2.15051 0.00000 -0.00000 0.00000 -0.00000 2.15051 A11 2.12173 0.00000 0.00000 -0.00000 0.00000 2.12173 A12 1.92760 0.00000 0.00000 0.00000 0.00000 1.92760 A13 2.21428 0.00000 -0.00000 0.00000 0.00000 2.21428 A14 2.14131 -0.00000 -0.00000 -0.00000 -0.00000 2.14131 A15 1.96616 0.00000 0.00000 0.00000 0.00000 1.96616 A16 1.87670 -0.00000 0.00000 0.00000 0.00000 1.87670 A17 1.90434 -0.00000 -0.00000 0.00000 -0.00000 1.90434 A18 1.91813 0.00000 0.00000 0.00000 0.00000 1.91813 A19 1.88410 -0.00000 -0.00000 -0.00000 -0.00000 1.88410 A20 1.91422 0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83070 -0.00000 -0.00000 0.00000 -0.00000 1.83070 A22 1.95395 -0.00000 -0.00000 0.00000 -0.00000 1.95395 A23 1.95492 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-0.00000 0.00000 -0.00335 D95 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D96 3.14109 0.00000 0.00000 -0.00000 0.00000 3.14109 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D99 0.00100 0.00000 -0.00000 0.00000 0.00000 0.00100 D100 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D103 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 D104 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D105 -3.14073 -0.00000 -0.00000 -0.00000 -0.00000 -3.14073 D106 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.294797D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176913 5.333947 7.729721 2 9 0 -0.350513 7.448511 1.367937 3 9 0 2.902429 10.173574 4.808660 4 8 0 2.671206 5.922600 5.014291 5 1 0 1.722966 5.726707 4.969842 6 7 0 5.256299 6.050385 1.667016 7 7 0 4.960316 8.130626 2.527981 8 7 0 4.756947 7.180639 3.485279 9 7 0 1.853780 7.720682 8.754305 10 7 0 -0.051512 9.152095 15.999178 11 6 0 5.255741 7.400079 1.463870 12 6 0 4.935185 5.952831 2.948360 13 6 0 4.377396 7.547850 4.835487 14 6 0 2.858728 7.325540 5.114172 15 6 0 1.977442 8.111030 4.077989 16 6 0 1.169529 7.414272 3.169075 17 6 0 0.428351 8.136690 2.241249 18 6 0 0.421196 9.534880 2.220261 19 6 0 1.247297 10.222936 3.098967 20 6 0 2.010606 9.506260 3.984350 21 6 0 2.502950 7.840380 6.462027 22 6 0 2.170154 7.117724 7.592268 23 6 0 1.760374 5.492570 9.363586 24 6 0 1.630401 6.842627 9.744770 25 6 0 1.271559 7.317342 11.095022 26 6 0 1.088382 6.424427 12.164590 27 6 0 0.748230 6.891505 13.427559 28 6 0 0.585671 8.270617 13.641277 29 6 0 0.768347 9.172804 12.578624 30 6 0 1.107976 8.695544 11.320509 31 6 0 0.234185 8.756813 14.942427 32 1 0 5.484984 7.855734 0.510210 33 1 0 4.821800 5.044178 3.520427 34 1 0 1.137897 6.332751 3.132986 35 1 0 -0.268769 10.037029 1.542787 36 1 0 2.502325 8.917309 6.586355 37 1 0 1.621882 4.613963 9.977633 38 1 0 1.212888 5.356976 12.023924 39 1 0 0.609422 6.195974 14.247261 40 1 0 0.643246 10.236877 12.744269 41 1 0 1.249280 9.385962 10.497902 42 1 0 4.629141 8.596422 4.972600 43 1 0 4.942376 6.938338 5.543992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164604 0.000000 3 F 5.699207 5.463165 0.000000 4 O 2.822126 4.975449 4.262222 0.000000 5 H 2.824404 4.498627 4.603449 0.969282 0.000000 6 N 6.837565 5.786238 5.693094 4.231228 4.847461 7 N 6.528923 5.478676 3.689178 4.036972 4.714016 8 N 5.299258 5.535435 3.761414 2.875910 3.677348 9 N 2.617382 7.713068 4.762821 4.229538 4.279627 10 N 9.376996 14.733120 11.618816 11.769051 11.684533 11 C 7.280726 5.607284 4.941454 4.633385 5.250954 12 C 5.554502 5.716065 5.040584 3.065059 3.802088 13 C 4.256769 5.864034 3.011756 2.363154 3.221896 14 C 3.357441 4.934432 2.864707 1.418937 1.966482 15 C 4.592072 3.633551 2.375620 2.479354 2.558350 16 C 5.112931 2.357074 3.647592 2.808014 2.529215 17 C 6.405947 1.357532 4.106283 4.197899 3.863840 18 C 7.147344 2.382210 3.642013 5.090945 4.874113 19 C 6.797814 3.639628 2.380115 4.918218 4.893107 20 C 5.609247 4.081033 1.385693 3.786792 3.916497 21 C 2.827641 5.851971 2.887387 2.408761 2.702333 22 C 1.789078 6.723502 4.197966 2.885367 3.002003 23 C 1.693571 8.497762 6.630494 4.464404 4.400137 24 C 2.575891 8.629162 6.089208 4.930228 4.904465 25 C 4.009834 9.862277 7.094797 6.393716 6.344423 26 C 4.694903 10.940150 8.453200 7.340568 7.256301 27 C 6.077210 12.122375 9.470902 8.684451 8.593011 28 C 6.789888 12.336416 9.327580 9.180823 9.108166 29 C 6.342928 11.397567 8.119618 8.450078 8.407166 30 C 5.033559 10.135876 6.914392 7.064085 7.037270 31 C 8.216650 13.649920 10.574497 10.608474 10.528554 32 H 8.332111 5.912238 5.524368 5.651647 6.210786 33 H 4.979714 6.096463 5.626210 2.761940 3.488471 34 H 4.817378 2.564309 4.546799 2.461416 2.020801 35 H 8.147300 2.595704 4.554237 6.133786 5.855817 36 H 3.775402 6.126005 2.213252 3.386472 3.660663 37 H 2.424777 9.276415 7.698530 5.239119 5.130924 38 H 4.401142 10.971271 8.838224 7.182031 7.082157 39 H 6.758583 12.975643 10.496017 9.464323 9.355783 40 H 7.178896 11.755147 8.251170 9.081749 9.052576 41 H 4.994212 9.469388 5.976680 6.639784 6.646349 42 H 4.925331 6.253659 2.344316 3.314299 4.084254 43 H 3.872889 6.761242 3.894720 2.543723 3.487449 6 7 8 9 10 6 N 0.000000 7 N 2.270742 0.000000 8 N 2.198387 1.363910 0.000000 9 N 8.037207 6.970347 6.040089 0.000000 10 N 15.595010 14.409544 13.550115 7.626747 0.000000 11 C 1.364897 1.324125 2.093571 8.051495 15.572786 12 C 1.324566 2.218139 1.351873 6.806567 14.332700 13 C 3.613043 2.450307 1.449815 4.664295 12.116800 14 C 4.388309 3.428297 2.505499 3.796924 11.414428 15 C 4.561793 3.361613 2.990415 4.694209 12.137348 16 C 4.562682 3.910784 3.608897 5.635324 13.004711 17 C 5.290699 4.541031 4.604171 6.680181 13.803693 18 C 5.985483 4.761326 5.093276 6.930898 13.792336 19 C 5.960937 4.300035 4.660735 6.213851 13.009575 20 C 5.277085 3.565693 3.633177 5.095621 12.195649 21 C 5.811811 4.647537 3.791674 2.385433 9.960077 22 C 6.765510 5.870092 4.854155 1.346841 8.930319 23 C 8.471708 7.995277 6.810545 2.311802 7.791415 24 C 8.889595 8.051665 7.005054 1.342348 6.876053 25 C 10.313614 9.362828 8.371070 2.445530 5.400702 26 C 11.300908 10.524601 9.453078 3.727755 4.841859 27 C 12.623017 11.750655 10.723915 4.873302 3.516117 28 C 13.043279 11.944139 11.033218 5.078683 2.596672 29 C 12.204688 10.939568 10.127516 4.232285 3.517498 30 C 10.834915 9.616039 8.775008 2.844641 4.841776 31 C 14.449323 13.298379 12.417969 6.479931 1.163870 32 H 2.156335 2.102913 3.136371 9.009384 16.499742 33 H 2.153224 3.245041 2.137734 6.585309 14.012259 34 H 4.380644 4.267232 3.733705 5.834215 13.225063 35 H 6.814334 5.652284 6.098366 7.866173 14.485081 36 H 6.324834 4.809469 4.209040 2.559792 9.755944 37 H 9.183607 8.888721 7.652916 3.346940 7.723594 38 H 11.139817 10.578718 9.423087 4.085126 5.639529 39 H 13.411831 12.649690 11.575482 5.834871 3.499243 40 H 12.708758 11.289195 10.582629 4.869953 3.500553 41 H 10.255087 8.880725 8.145186 2.485700 5.657809 42 H 4.219303 2.510538 2.057401 4.771881 11.991777 43 H 3.989731 3.243176 2.081200 4.523008 11.796210 11 12 13 14 15 11 C 0.000000 12 C 2.097855 0.000000 13 C 3.487280 2.533073 0.000000 14 C 4.367600 3.299507 1.559949 0.000000 15 C 4.252800 3.831726 2.578905 1.570775 0.000000 16 C 4.427760 4.045329 3.617345 2.577725 1.401542 17 C 4.944755 5.057746 4.761487 3.849465 2.402906 18 C 5.338757 5.808381 5.141907 4.381491 2.810766 19 C 5.168141 5.644200 4.468680 3.879776 2.439619 20 C 4.617327 4.717339 3.187710 2.598335 1.398761 21 C 5.723049 4.671666 2.498951 1.486052 2.456226 22 C 6.867156 5.528857 3.557636 2.580365 3.657042 23 C 8.846564 7.172614 5.619312 4.756436 5.902625 24 C 9.056884 7.609502 5.669602 4.815021 5.817361 25 C 10.423034 9.036157 6.991505 6.187870 7.096968 26 C 11.524938 9.997960 8.111440 7.324925 8.308320 27 C 12.794771 11.323662 9.350152 8.588073 9.508558 28 C 13.071214 11.774076 9.614651 8.875330 9.665349 29 C 12.116807 10.976008 8.696085 7.968696 8.651593 30 C 10.771978 9.605357 7.352675 6.592470 7.317905 31 C 14.447430 13.184057 10.989906 10.272846 11.022341 32 H 1.081500 3.141321 4.475440 5.326800 5.009698 33 H 3.157214 1.079707 2.862735 3.405626 4.219814 34 H 4.569658 3.820710 3.856077 2.805706 2.181775 35 H 6.122087 6.762947 6.214880 5.467010 3.896433 36 H 6.010253 5.286014 2.908066 2.197288 2.686538 37 H 9.667033 7.885506 6.530101 5.704006 6.867437 38 H 11.490590 9.827329 8.153997 7.370801 8.444361 39 H 13.654787 12.101095 10.227741 9.473574 10.438055 40 H 12.512791 11.521008 9.150059 8.461834 9.022401 41 H 10.080138 9.075674 6.725080 5.984998 6.585662 42 H 3.759660 3.343618 1.087051 2.183930 2.840324 43 H 4.118106 2.776433 1.092102 2.162467 3.509302 16 17 18 19 20 16 C 0.000000 17 C 1.389998 0.000000 18 C 2.440743 1.398366 0.000000 19 C 2.810614 2.399745 1.388520 0.000000 20 C 2.397602 2.723537 2.374669 1.371192 0.000000 21 C 3.578143 4.712401 5.019722 4.308527 3.025961 22 C 4.544648 5.718879 6.144913 5.539292 4.329853 23 C 6.512603 7.713192 8.316295 7.866705 6.716286 24 C 6.616566 7.708589 8.082613 7.465919 6.357825 25 C 7.927196 8.931496 9.187054 8.507640 7.476577 26 C 9.050175 10.091590 10.440773 9.830536 8.790024 27 C 10.280431 11.259944 11.519458 10.864037 9.879511 28 C 10.523365 11.401900 11.491954 10.741955 9.839385 29 C 9.580865 10.394732 10.370501 9.549663 8.689991 30 C 8.251747 9.121797 9.164642 8.363378 7.435808 31 C 11.886509 12.717790 12.747308 11.976788 11.126401 32 H 5.087987 5.352100 5.602299 5.501209 5.183164 33 H 4.368053 5.522891 6.420448 6.306682 5.294167 34 H 1.082585 2.133739 3.405929 3.891871 3.399647 35 H 3.404757 2.141289 1.089577 2.180531 3.382085 36 H 3.963996 4.877569 4.875988 3.929584 2.712762 37 H 7.375826 8.584041 9.264658 8.883520 7.746297 38 H 9.090802 10.200149 10.686134 10.165313 9.082272 39 H 11.159039 12.163202 12.483286 11.870457 10.874219 40 H 9.996420 10.713095 10.549732 9.664208 8.896047 41 H 7.589836 8.390883 8.320290 7.446123 6.558997 42 H 4.076653 5.031726 5.114966 4.194391 2.942986 43 H 4.483427 5.720191 6.183064 5.515463 4.197854 21 22 23 24 25 21 C 0.000000 22 C 1.382183 0.000000 23 C 3.805611 2.438568 0.000000 24 C 3.540234 2.236130 1.408846 0.000000 25 C 4.822296 3.621685 2.562539 1.475568 0.000000 26 C 6.043605 4.749423 3.027467 2.514798 1.405286 27 C 7.245554 6.010296 4.415579 3.787288 2.428156 28 C 7.443299 6.358479 5.234130 4.279414 2.804031 29 C 6.495919 5.572446 4.986453 3.768765 2.428381 30 C 5.126608 4.185393 3.809753 2.487807 1.406074 31 C 8.826343 7.775566 6.641386 5.712195 4.236832 32 H 6.657093 7.854191 9.891387 10.057897 11.405308 33 H 4.674272 5.283059 6.611800 7.222319 8.668678 34 H 3.901131 4.644021 6.317733 6.649678 8.023796 35 H 6.058599 7.146112 9.270083 9.004642 10.050597 36 H 1.084082 2.088230 4.471280 3.878163 4.939915 37 H 4.852374 3.501341 1.080825 2.240812 2.946107 38 H 6.226255 4.863760 2.719471 2.752457 2.170101 39 H 8.179204 6.897422 5.066532 4.661864 3.410645 40 H 6.976264 6.213185 5.931732 4.635990 3.411521 41 H 4.499866 3.799423 4.087345 2.679741 2.153192 42 H 2.703828 3.885335 6.094628 5.902699 7.098835 43 H 2.758128 3.451497 5.177324 5.350222 6.665769 26 27 28 29 30 26 C 0.000000 27 C 1.388869 0.000000 28 C 2.416969 1.405009 0.000000 29 C 2.797753 2.434219 1.405896 0.000000 30 C 2.422980 2.797076 2.416470 1.387796 0.000000 31 C 3.726400 2.457324 1.432802 2.458850 3.726332 32 H 12.538076 13.792190 14.021424 13.024130 11.692992 33 H 9.516568 10.870044 11.436184 10.748347 9.379032 34 H 9.032205 10.317087 10.699741 9.870286 8.521691 35 H 11.301127 12.335981 12.256579 11.118102 9.964882 36 H 6.271396 7.347299 7.339189 6.243336 4.940203 37 H 2.888804 4.225217 5.278934 5.317585 4.327438 38 H 1.083854 2.130934 3.390949 3.881476 3.413479 39 H 2.149211 1.083947 2.161464 3.416302 3.881015 40 H 3.881874 3.416053 2.161970 1.084131 2.149133 41 H 3.402121 3.880240 3.400762 2.146192 1.083202 42 H 8.305376 9.458042 9.570881 8.549243 7.259779 43 H 7.677871 8.929932 9.290957 8.479470 7.152520 31 32 33 34 35 31 C 0.000000 32 H 15.384139 0.000000 33 H 12.856592 4.172058 0.000000 34 H 12.089486 5.300529 3.921948 0.000000 35 H 13.470051 6.239387 7.399562 4.269557 0.000000 36 H 8.659917 6.851477 5.457199 4.524087 5.862620 37 H 6.613478 10.726823 7.219423 7.073730 10.204452 38 H 4.586329 12.532366 9.242919 8.944637 11.573782 39 H 2.679917 14.670803 11.581698 11.127672 13.301450 40 H 2.681384 13.371031 11.379969 10.385742 11.240325 41 H 4.602179 10.956129 8.960979 7.973486 9.106176 42 H 10.896735 4.603695 3.842442 4.549415 6.150487 43 H 10.667919 5.145386 2.774382 4.544640 7.264128 36 37 38 39 40 36 H 0.000000 37 H 5.549300 0.000000 38 H 6.626143 2.215096 0.000000 39 H 8.347348 4.664500 2.451798 0.000000 40 H 6.566380 6.342647 4.965564 4.311499 0.000000 41 H 4.134000 4.814716 4.308457 4.964185 2.477398 42 H 2.688963 7.067810 8.478560 10.389400 8.886917 43 H 3.310090 6.007127 7.641944 9.750512 9.011486 41 42 43 41 H 0.000000 42 H 6.525013 0.000000 43 H 6.646130 1.781529 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): 0.3099564 0.0578092 0.0546222 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 2787.7186416527 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67606.chk" B after Tr= 0.000001 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= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2534. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2609 1223. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3447. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2510 1765. Error on total polarization charges = 0.01037 SCF Done: E(RB3LYP) = -1754.75193615 A.U. after 5 cycles NFock= 5 Conv=0.74D-09 -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 -0.000001019 -0.000000144 -0.000000420 2 9 -0.000000585 0.000002281 0.000000237 3 9 0.000001086 0.000000042 0.000000437 4 8 -0.000001024 0.000000125 -0.000000304 5 1 -0.000001086 0.000000584 -0.000000304 6 7 -0.000001214 -0.000000565 -0.000000559 7 7 -0.000000203 -0.000000599 -0.000000171 8 7 -0.000000509 -0.000000626 -0.000000282 9 7 0.000000245 -0.000000162 0.000000078 10 7 0.000001659 -0.000000576 0.000000515 11 6 -0.000000635 -0.000000486 -0.000000354 12 6 -0.000001276 -0.000000628 -0.000000615 13 6 -0.000000209 -0.000000736 -0.000000287 14 6 -0.000000246 -0.000000086 -0.000000113 15 6 -0.000000056 0.000000665 0.000000097 16 6 -0.000000446 0.000001196 0.000000063 17 6 -0.000000234 0.000001666 0.000000236 18 6 0.000000528 0.000001785 0.000000586 19 6 0.000000933 0.000001071 0.000000568 20 6 0.000000624 0.000000606 0.000000297 21 6 0.000000066 -0.000000071 0.000000004 22 6 -0.000000180 -0.000000172 -0.000000129 23 6 -0.000000814 -0.000000237 -0.000000325 24 6 -0.000000071 -0.000000277 -0.000000107 25 6 0.000000270 -0.000000336 0.000000066 26 6 -0.000000055 -0.000000434 -0.000000131 27 6 0.000000290 -0.000000475 0.000000036 28 6 0.000000995 -0.000000457 0.000000289 29 6 0.000001331 -0.000000359 0.000000437 30 6 0.000000977 -0.000000294 0.000000311 31 6 0.000001372 -0.000000547 0.000000367 32 1 -0.000000491 -0.000000457 -0.000000275 33 1 -0.000001596 -0.000000691 -0.000000718 34 1 -0.000000989 0.000001198 -0.000000124 35 1 0.000000677 0.000002170 0.000000678 36 1 0.000000634 -0.000000099 0.000000208 37 1 -0.000001165 -0.000000306 -0.000000499 38 1 -0.000000594 -0.000000475 -0.000000312 39 1 0.000000038 -0.000000579 -0.000000106 40 1 0.000001873 -0.000000330 0.000000635 41 1 0.000001234 -0.000000209 0.000000413 42 1 0.000000296 -0.000000864 -0.000000043 43 1 -0.000000433 -0.000001113 -0.000000380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002281 RMS 0.000000713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000054 RMS 0.000000015 Search for a local minimum. Step number 29 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 29 DE= -4.46D-11 DEPred=-3.29D-12 R= 1.35D+01 Trust test= 1.35D+01 RLast= 2.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00036 0.00283 0.00352 0.00674 0.00927 Eigenvalues --- 0.01193 0.01472 0.01498 0.01604 0.01733 Eigenvalues --- 0.01756 0.01787 0.01950 0.01979 0.02016 Eigenvalues --- 0.02019 0.02083 0.02088 0.02096 0.02127 Eigenvalues --- 0.02130 0.02152 0.02159 0.02166 0.02241 Eigenvalues --- 0.02306 0.02318 0.02401 0.02424 0.02434 Eigenvalues --- 0.02501 0.03739 0.04402 0.04759 0.05132 Eigenvalues --- 0.05481 0.06467 0.06656 0.07121 0.07503 Eigenvalues --- 0.07804 0.08261 0.09399 0.11684 0.12901 Eigenvalues --- 0.14820 0.15270 0.15795 0.15968 0.15984 Eigenvalues --- 0.16001 0.16004 0.16008 0.16046 0.16155 Eigenvalues --- 0.16230 0.17570 0.18828 0.19734 0.22043 Eigenvalues --- 0.22446 0.22912 0.23071 0.23492 0.23783 Eigenvalues --- 0.23991 0.24119 0.24200 0.24685 0.24983 Eigenvalues --- 0.25011 0.25143 0.25296 0.25700 0.25806 Eigenvalues --- 0.26616 0.28252 0.31197 0.33185 0.33804 Eigenvalues --- 0.34424 0.34625 0.34988 0.35041 0.35283 Eigenvalues --- 0.35385 0.35402 0.35474 0.35565 0.35671 Eigenvalues --- 0.35927 0.35976 0.36215 0.36520 0.38556 Eigenvalues --- 0.39169 0.39645 0.40460 0.41360 0.41909 Eigenvalues --- 0.42333 0.42529 0.44106 0.44798 0.44935 Eigenvalues --- 0.45584 0.45911 0.46121 0.46202 0.47729 Eigenvalues --- 0.48319 0.49314 0.50471 0.50581 0.51161 Eigenvalues --- 0.52130 0.53027 0.53616 0.54361 0.55317 Eigenvalues --- 0.58763 0.65050 1.25635 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-3.25146861D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.56115984D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003119 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 3.38087 -0.00000 0.00000 0.00000 0.00000 3.38087 R2 3.20038 0.00000 0.00000 -0.00000 -0.00000 3.20038 R3 2.56536 -0.00000 0.00000 -0.00000 -0.00000 2.56536 R4 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R5 1.83168 -0.00000 0.00000 -0.00000 -0.00000 1.83168 R6 2.68140 -0.00000 0.00000 -0.00000 -0.00000 2.68140 R7 2.57928 0.00000 0.00000 0.00000 0.00000 2.57928 R8 2.50307 0.00000 0.00000 -0.00000 -0.00000 2.50307 R9 2.57742 -0.00000 0.00000 -0.00000 -0.00000 2.57742 R10 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R11 2.55467 -0.00000 0.00000 0.00000 0.00000 2.55467 R12 2.73975 -0.00000 0.00000 -0.00000 -0.00000 2.73975 R13 2.54516 0.00000 0.00000 0.00000 0.00000 2.54516 R14 2.53667 0.00000 0.00000 -0.00000 -0.00000 2.53667 R15 2.19940 0.00000 0.00000 0.00000 0.00000 2.19940 R16 2.04374 0.00000 0.00000 -0.00000 -0.00000 2.04374 R17 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R18 2.94788 -0.00000 0.00000 0.00000 0.00000 2.94788 R19 2.05423 -0.00000 0.00000 -0.00000 -0.00000 2.05423 R20 2.06377 0.00000 0.00000 -0.00000 -0.00000 2.06377 R21 2.96833 0.00000 0.00000 0.00000 0.00000 2.96833 R22 2.80823 -0.00000 0.00000 0.00000 0.00000 2.80823 R23 2.64853 -0.00000 0.00000 -0.00000 -0.00000 2.64853 R24 2.64328 -0.00000 0.00000 -0.00000 -0.00000 2.64328 R25 2.62671 0.00000 0.00000 0.00000 0.00000 2.62671 R26 2.04579 0.00000 0.00000 -0.00000 -0.00000 2.04579 R27 2.64253 0.00000 0.00000 0.00000 0.00000 2.64253 R28 2.62392 -0.00000 0.00000 -0.00000 -0.00000 2.62392 R29 2.05900 0.00000 0.00000 -0.00000 -0.00000 2.05900 R30 2.59118 -0.00000 0.00000 -0.00000 -0.00000 2.59118 R31 2.61195 0.00000 0.00000 -0.00000 -0.00000 2.61195 R32 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 R33 2.66233 -0.00000 0.00000 -0.00000 -0.00000 2.66233 R34 2.04246 0.00000 0.00000 -0.00000 -0.00000 2.04246 R35 2.78842 0.00000 0.00000 -0.00000 -0.00000 2.78842 R36 2.65561 -0.00000 0.00000 0.00000 0.00000 2.65561 R37 2.65709 -0.00000 0.00000 -0.00000 -0.00000 2.65709 R38 2.62458 0.00000 0.00000 0.00000 0.00000 2.62458 R39 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R40 2.65508 -0.00000 0.00000 0.00000 0.00000 2.65508 R41 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 R42 2.65676 -0.00000 0.00000 0.00000 0.00000 2.65676 R43 2.70760 -0.00000 0.00000 -0.00000 -0.00000 2.70760 R44 2.62255 0.00000 0.00000 0.00000 0.00000 2.62255 R45 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R46 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 A1 1.55060 0.00000 0.00000 -0.00000 -0.00000 1.55060 A2 1.90958 -0.00000 0.00000 0.00000 0.00000 1.90958 A3 1.78924 0.00000 0.00000 0.00000 0.00000 1.78924 A4 1.78548 0.00000 0.00000 0.00000 0.00000 1.78548 A5 1.91153 -0.00000 0.00000 -0.00000 -0.00000 1.91153 A6 2.11329 -0.00000 0.00000 -0.00000 -0.00000 2.11329 A7 2.25807 0.00000 0.00000 0.00000 0.00000 2.25807 A8 1.96370 -0.00000 0.00000 -0.00000 -0.00000 1.96369 A9 2.01093 -0.00000 0.00000 -0.00000 -0.00000 2.01093 A10 2.15051 0.00000 0.00000 0.00000 0.00000 2.15051 A11 2.12173 0.00000 0.00000 -0.00000 -0.00000 2.12173 A12 1.92760 -0.00000 0.00000 -0.00000 -0.00000 1.92760 A13 2.21428 0.00000 0.00000 0.00000 0.00000 2.21428 A14 2.14131 -0.00000 0.00000 -0.00000 -0.00000 2.14131 A15 1.96616 -0.00000 0.00000 0.00000 0.00000 1.96616 A16 1.87670 -0.00000 0.00000 -0.00000 -0.00000 1.87670 A17 1.90434 0.00000 0.00000 0.00000 0.00000 1.90434 A18 1.91813 -0.00000 0.00000 -0.00000 -0.00000 1.91813 A19 1.88410 0.00000 0.00000 0.00000 0.00000 1.88410 A20 1.91422 -0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83070 0.00000 0.00000 0.00000 0.00000 1.83070 A22 1.95395 0.00000 0.00000 0.00000 0.00000 1.95395 A23 1.95492 -0.00000 0.00000 -0.00000 -0.00000 1.95492 A24 1.93595 -0.00000 0.00000 -0.00000 -0.00000 1.93595 A25 1.92382 0.00000 0.00000 -0.00000 -0.00000 1.92382 A26 1.86581 -0.00000 0.00000 0.00000 0.00000 1.86581 A27 2.09742 0.00000 0.00000 -0.00000 -0.00000 2.09742 A28 2.12900 -0.00000 0.00000 -0.00000 -0.00000 2.12900 A29 2.05571 -0.00000 0.00000 0.00000 0.00000 2.05571 A30 2.07360 0.00000 0.00000 0.00000 0.00000 2.07360 A31 2.13543 -0.00000 0.00000 -0.00000 -0.00000 2.13543 A32 2.07303 0.00000 0.00000 0.00000 0.00000 2.07303 A33 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 A34 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A35 2.13224 -0.00000 0.00000 -0.00000 -0.00000 2.13224 A36 2.07479 -0.00000 0.00000 -0.00000 -0.00000 2.07479 A37 2.06392 -0.00000 0.00000 -0.00000 -0.00000 2.06392 A38 2.14344 0.00000 0.00000 0.00000 0.00000 2.14344 A39 2.07239 0.00000 0.00000 0.00000 0.00000 2.07239 A40 2.04406 -0.00000 0.00000 0.00000 0.00000 2.04406 A41 2.08367 0.00000 0.00000 0.00000 0.00000 2.08367 A42 2.15481 -0.00000 0.00000 -0.00000 -0.00000 2.15481 A43 2.23723 -0.00000 0.00000 -0.00000 -0.00000 2.23723 A44 2.03568 -0.00000 0.00000 0.00000 0.00000 2.03568 A45 2.01027 0.00000 0.00000 0.00000 0.00000 2.01027 A46 1.96163 -0.00000 0.00000 0.00000 0.00000 1.96163 A47 2.19346 0.00000 0.00000 -0.00000 -0.00000 2.19346 A48 2.12706 -0.00000 0.00000 0.00000 0.00000 2.12706 A49 1.95354 -0.00000 0.00000 -0.00000 -0.00000 1.95354 A50 2.09841 -0.00000 0.00000 0.00000 0.00000 2.09841 A51 2.23121 0.00000 0.00000 -0.00000 -0.00000 2.23121 A52 1.99526 0.00000 0.00000 0.00000 0.00000 1.99526 A53 2.10044 -0.00000 0.00000 0.00000 0.00000 2.10044 A54 2.18746 0.00000 0.00000 -0.00000 -0.00000 2.18746 A55 2.12204 0.00000 0.00000 -0.00000 -0.00000 2.12204 A56 2.08332 -0.00000 0.00000 0.00000 0.00000 2.08332 A57 2.07782 -0.00000 0.00000 0.00000 0.00000 2.07783 A58 2.10639 -0.00000 0.00000 -0.00000 -0.00000 2.10639 A59 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A60 2.06845 -0.00000 0.00000 0.00000 0.00000 2.06845 A61 2.09066 0.00000 0.00000 -0.00000 -0.00000 2.09066 A62 2.09814 -0.00000 0.00000 0.00000 0.00000 2.09814 A63 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A64 2.09426 0.00000 0.00000 0.00000 0.00000 2.09426 A65 2.09393 -0.00000 0.00000 -0.00000 -0.00000 2.09393 A66 2.09500 0.00000 0.00000 -0.00000 -0.00000 2.09500 A67 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A68 2.09366 -0.00000 0.00000 0.00000 0.00000 2.09366 A69 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A70 2.10707 0.00000 0.00000 -0.00000 -0.00000 2.10707 A71 2.08035 -0.00000 0.00000 -0.00000 -0.00000 2.08035 A72 2.09577 0.00000 0.00000 0.00000 0.00000 2.09577 A73 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00679 -0.00000 0.00000 0.00000 0.00000 -0.00679 D2 3.08630 -0.00000 0.00000 -0.00000 -0.00000 3.08630 D3 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D4 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13768 D5 -2.91219 0.00000 0.00000 -0.00000 -0.00000 -2.91219 D6 -0.81134 -0.00000 0.00000 -0.00000 -0.00000 -0.81135 D7 1.28425 -0.00000 0.00000 -0.00000 -0.00000 1.28425 D8 0.00207 0.00000 0.00000 0.00000 0.00000 0.00207 D9 3.13621 0.00000 0.00000 0.00000 0.00000 3.13621 D10 -0.00402 -0.00000 0.00000 -0.00000 -0.00000 -0.00402 D11 3.13779 -0.00000 0.00000 0.00000 0.00000 3.13779 D12 -0.00318 -0.00000 0.00000 -0.00000 -0.00000 -0.00318 D13 -3.12096 -0.00000 0.00000 -0.00000 -0.00000 -3.12096 D14 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D15 -3.13360 0.00000 0.00000 0.00000 0.00000 -3.13360 D16 0.00478 0.00000 0.00000 0.00000 0.00000 0.00478 D17 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 D18 3.11998 0.00000 0.00000 0.00000 0.00000 3.11998 D19 -0.02182 0.00000 0.00000 0.00000 0.00000 -0.02182 D20 1.78884 -0.00000 0.00000 0.00000 0.00000 1.78884 D21 -0.32717 0.00000 0.00000 0.00000 0.00000 -0.32717 D22 -2.40220 0.00000 0.00000 0.00000 0.00000 -2.40219 D23 -1.32371 0.00000 0.00000 0.00000 0.00000 -1.32371 D24 2.84346 0.00000 0.00000 0.00000 0.00000 2.84346 D25 0.76844 0.00000 0.00000 0.00000 0.00000 0.76844 D26 0.01025 0.00000 0.00000 0.00000 0.00000 0.01025 D27 -3.08496 0.00000 0.00000 0.00000 0.00000 -3.08495 D28 -0.00914 -0.00000 0.00000 -0.00000 -0.00000 -0.00915 D29 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D30 1.13020 0.00000 0.00000 0.00000 0.00000 1.13020 D31 -0.98254 0.00000 0.00000 0.00000 0.00000 -0.98254 D32 -3.04557 0.00000 0.00000 0.00000 0.00000 -3.04556 D33 -3.06074 0.00000 0.00000 0.00000 0.00000 -3.06074 D34 1.10970 0.00000 0.00000 0.00000 0.00000 1.10971 D35 -0.95332 0.00000 0.00000 0.00000 0.00000 -0.95332 D36 -0.97360 0.00000 0.00000 0.00000 0.00000 -0.97359 D37 -3.08634 0.00000 0.00000 0.00000 0.00000 -3.08634 D38 1.13382 0.00000 0.00000 0.00000 0.00000 1.13383 D39 -0.03748 -0.00000 0.00000 -0.00000 -0.00000 -0.03748 D40 -3.12851 -0.00000 0.00000 0.00000 0.00000 -3.12851 D41 2.00090 -0.00000 0.00000 -0.00000 -0.00000 2.00090 D42 -1.09013 0.00000 0.00000 0.00000 0.00000 -1.09013 D43 -2.18439 0.00000 0.00000 -0.00000 -0.00000 -2.18439 D44 1.00776 0.00000 0.00000 -0.00000 -0.00000 1.00776 D45 0.12718 0.00000 0.00000 0.00000 0.00000 0.12719 D46 -3.01586 0.00000 0.00000 0.00000 0.00000 -3.01586 D47 -1.90405 -0.00000 0.00000 0.00000 0.00000 -1.90405 D48 1.23609 -0.00000 0.00000 0.00000 0.00000 1.23609 D49 2.27349 0.00000 0.00000 0.00000 0.00000 2.27350 D50 -0.86955 0.00000 0.00000 0.00000 0.00000 -0.86955 D51 -3.11218 0.00000 0.00000 0.00000 0.00000 -3.11218 D52 -0.02225 0.00000 0.00000 0.00000 0.00000 -0.02225 D53 -0.01907 -0.00000 0.00000 -0.00000 -0.00000 -0.01907 D54 3.07087 -0.00000 0.00000 0.00000 0.00000 3.07087 D55 0.04817 -0.00000 0.00000 -0.00000 -0.00000 0.04817 D56 -3.13248 -0.00000 0.00000 -0.00000 -0.00000 -3.13248 D57 -3.04401 -0.00000 0.00000 -0.00000 -0.00000 -3.04401 D58 0.05852 0.00000 0.00000 -0.00000 -0.00000 0.05852 D59 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D60 -0.04575 0.00000 0.00000 0.00000 0.00000 -0.04575 D61 0.05075 -0.00000 0.00000 -0.00000 -0.00000 0.05075 D62 -3.13756 0.00000 0.00000 0.00000 0.00000 -3.13756 D63 -3.11544 0.00000 0.00000 0.00000 0.00000 -3.11544 D64 0.07357 0.00000 0.00000 -0.00000 -0.00000 0.07357 D65 0.07352 0.00000 0.00000 -0.00000 -0.00000 0.07352 D66 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D67 -0.03438 -0.00000 0.00000 0.00000 0.00000 -0.03438 D68 3.05751 0.00000 0.00000 0.00000 0.00000 3.05751 D69 3.07036 0.00000 0.00000 0.00000 0.00000 3.07036 D70 -0.03133 0.00000 0.00000 0.00000 0.00000 -0.03133 D71 0.06494 0.00000 0.00000 -0.00000 -0.00000 0.06493 D72 -3.12946 -0.00000 0.00000 -0.00001 -0.00001 -3.12947 D73 -3.07522 0.00000 0.00000 -0.00000 -0.00000 -3.07522 D74 0.01356 0.00000 0.00000 -0.00000 -0.00000 0.01356 D75 0.00380 0.00000 0.00000 0.00000 0.00000 0.00381 D76 3.13674 0.00000 0.00000 0.00000 0.00000 3.13674 D77 -3.13168 0.00000 0.00000 0.00001 0.00001 -3.13168 D78 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D79 -3.09316 0.00000 0.00000 0.00005 0.00005 -3.09311 D80 0.04860 0.00000 0.00000 0.00005 0.00005 0.04864 D81 0.05758 0.00000 0.00000 0.00005 0.00005 0.05763 D82 -3.08386 0.00000 0.00000 0.00005 0.00005 -3.08381 D83 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13942 D84 0.00629 0.00000 0.00000 0.00000 0.00000 0.00630 D85 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13546 0.00000 0.00000 0.00001 0.00001 -3.13545 D87 3.13957 -0.00000 0.00000 -0.00000 -0.00000 3.13957 D88 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D89 -0.00187 -0.00000 0.00000 -0.00000 -0.00000 -0.00187 D90 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D91 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D92 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D93 3.13690 -0.00000 0.00000 -0.00000 -0.00000 3.13689 D94 -0.00335 -0.00000 0.00000 -0.00000 -0.00000 -0.00335 D95 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D96 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D99 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D100 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.14073 0.00000 0.00000 0.00000 0.00000 -3.14073 D106 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.653544D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176890 5.333947 7.729718 2 9 0 -0.350502 7.448530 1.367922 3 9 0 2.902441 10.173571 4.808662 4 8 0 2.671189 5.922598 5.014291 5 1 0 1.722948 5.726712 4.969839 6 7 0 5.256294 6.050381 1.667017 7 7 0 4.960324 8.130620 2.527993 8 7 0 4.756944 7.180630 3.485284 9 7 0 1.853773 7.720683 8.754305 10 7 0 -0.051497 9.152092 15.999186 11 6 0 5.255748 7.400077 1.463879 12 6 0 4.935172 5.952823 2.948359 13 6 0 4.377391 7.547837 4.835492 14 6 0 2.858720 7.325537 5.114172 15 6 0 1.977444 8.111033 4.077986 16 6 0 1.169530 7.414281 3.169068 17 6 0 0.428362 8.136703 2.241238 18 6 0 0.421217 9.534893 2.220250 19 6 0 1.247318 10.222943 3.098960 20 6 0 2.010618 9.506262 3.984347 21 6 0 2.502942 7.840379 6.462026 22 6 0 2.170141 7.117724 7.592267 23 6 0 1.760355 5.492571 9.363584 24 6 0 1.630392 6.842628 9.744770 25 6 0 1.271556 7.317343 11.095023 26 6 0 1.088435 6.424431 12.164604 27 6 0 0.748289 6.891508 13.427575 28 6 0 0.585678 8.270616 13.641281 29 6 0 0.768298 9.172799 12.578616 30 6 0 1.107924 8.695541 11.320500 31 6 0 0.234197 8.756811 14.942433 32 1 0 5.485000 7.855735 0.510222 33 1 0 4.821777 5.044168 3.520421 34 1 0 1.137891 6.332760 3.132979 35 1 0 -0.268741 10.037048 1.542771 36 1 0 2.502322 8.917308 6.586354 37 1 0 1.621855 4.613965 9.977630 38 1 0 1.212986 5.356984 12.023946 39 1 0 0.609524 6.195980 14.247286 40 1 0 0.643157 10.236869 12.744253 41 1 0 1.249185 9.385956 10.497883 42 1 0 4.629143 8.596407 4.972611 43 1 0 4.942365 6.938318 5.543997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164609 0.000000 3 F 5.699207 5.463166 0.000000 4 O 2.822124 4.975449 4.262222 0.000000 5 H 2.824404 4.498629 4.603449 0.969282 0.000000 6 N 6.837569 5.786229 5.693088 4.231234 4.847466 7 N 6.528923 5.478676 3.689171 4.036977 4.714021 8 N 5.299258 5.535431 3.761410 2.875913 3.677351 9 N 2.617382 7.713077 4.762822 4.229537 4.279628 10 N 9.376995 14.733140 11.618821 11.769051 11.684535 11 C 7.280728 5.607281 4.941447 4.633391 5.250960 12 C 5.554504 5.716054 5.040579 3.065062 3.802090 13 C 4.256766 5.864033 3.011756 2.363154 3.221896 14 C 3.357440 4.934432 2.864707 1.418937 1.966482 15 C 4.592073 3.633551 2.375620 2.479354 2.558351 16 C 5.112934 2.357074 3.647592 2.808014 2.529217 17 C 6.405951 1.357532 4.106283 4.197899 3.863842 18 C 7.147348 2.382210 3.642013 5.090945 4.874114 19 C 6.797816 3.639628 2.380115 4.918218 4.893108 20 C 5.609249 4.081033 1.385693 3.786792 3.916497 21 C 2.827641 5.851973 2.887387 2.408761 2.702332 22 C 1.789078 6.723507 4.197966 2.885366 3.002004 23 C 1.693571 8.497771 6.630494 4.464403 4.400138 24 C 2.575890 8.629174 6.089208 4.930228 4.904467 25 C 4.009834 9.862291 7.094798 6.393715 6.344426 26 C 4.694902 10.940186 8.453198 7.340567 7.256312 27 C 6.077209 12.122411 9.470901 8.684450 8.593021 28 C 6.789887 12.336434 9.327583 9.180823 9.108169 29 C 6.342928 11.397565 8.119625 8.450078 8.407161 30 C 5.033559 10.135869 6.914398 7.064084 7.037264 31 C 8.216649 13.649939 10.574501 10.608473 10.528557 32 H 8.332114 5.912238 5.524360 5.651653 6.210794 33 H 4.979717 6.096449 5.626206 2.761941 3.488470 34 H 4.817381 2.564310 4.546799 2.461416 2.020802 35 H 8.147305 2.595704 4.554237 6.133786 5.855819 36 H 3.775402 6.126006 2.213252 3.386471 3.660662 37 H 2.424778 9.276423 7.698530 5.239118 5.130925 38 H 4.401141 10.971322 8.838218 7.182029 7.082174 39 H 6.758582 12.975690 10.496015 9.464322 9.355797 40 H 7.178896 11.755131 8.251181 9.081749 9.052567 41 H 4.994211 9.469361 5.976690 6.639783 6.646336 42 H 4.925325 6.253661 2.344318 3.314299 4.084254 43 H 3.872884 6.761239 3.894723 2.543721 3.487448 6 7 8 9 10 6 N 0.000000 7 N 2.270742 0.000000 8 N 2.198387 1.363910 0.000000 9 N 8.037208 6.970343 6.040086 0.000000 10 N 15.595009 14.409538 13.550111 7.626747 0.000000 11 C 1.364897 1.324125 2.093571 8.051493 15.572782 12 C 1.324566 2.218139 1.351874 6.806567 14.332699 13 C 3.613043 2.450306 1.449815 4.664292 12.116795 14 C 4.388309 3.428297 2.505499 3.796924 11.414429 15 C 4.561788 3.361612 2.990412 4.694213 12.137356 16 C 4.562676 3.910785 3.608894 5.635330 13.004723 17 C 5.290690 4.541029 4.604166 6.680188 13.803710 18 C 5.985471 4.761322 5.093269 6.930906 13.792356 19 C 5.960925 4.300027 4.660728 6.213858 13.009591 20 C 5.277077 3.565687 3.633171 5.095626 12.195660 21 C 5.811811 4.647536 3.791674 2.385433 9.960078 22 C 6.765511 5.870090 4.854154 1.346841 8.930320 23 C 8.471711 7.995275 6.810543 2.311802 7.791413 24 C 8.889595 8.051661 7.005050 1.342348 6.876052 25 C 10.313613 9.362822 8.371066 2.445530 5.400702 26 C 11.300898 10.524585 9.453062 3.727754 4.841859 27 C 12.623008 11.750640 10.723901 4.873302 3.516117 28 C 13.043278 11.944133 11.033214 5.078684 2.596672 29 C 12.204695 10.939573 10.127523 4.232287 3.517498 30 C 10.834924 9.616045 8.775016 2.844643 4.841776 31 C 14.449321 13.298373 12.417965 6.479932 1.163870 32 H 2.156335 2.102913 3.136371 9.009382 16.499737 33 H 2.153224 3.245041 2.137734 6.585312 14.012259 34 H 4.380642 4.267236 3.733703 5.834220 13.225073 35 H 6.814320 5.652278 6.098359 7.866183 14.485105 36 H 6.324833 4.809465 4.209039 2.559793 9.755947 37 H 9.183612 8.888720 7.652915 3.346940 7.723589 38 H 11.139799 10.578693 9.423061 4.085123 5.639529 39 H 13.411817 12.649669 11.575461 5.834870 3.499243 40 H 12.708771 11.289207 10.582644 4.869955 3.500553 41 H 10.255104 8.880741 8.145205 2.485704 5.657809 42 H 4.219303 2.510537 2.057401 4.771875 11.991769 43 H 3.989731 3.243175 2.081200 4.523005 11.796204 11 12 13 14 15 11 C 0.000000 12 C 2.097855 0.000000 13 C 3.487280 2.533073 0.000000 14 C 4.367601 3.299506 1.559949 0.000000 15 C 4.252798 3.831720 2.578905 1.570775 0.000000 16 C 4.427759 4.045322 3.617344 2.577725 1.401542 17 C 4.944751 5.057736 4.761486 3.849465 2.402906 18 C 5.338748 5.808370 5.141906 4.381491 2.810766 19 C 5.168131 5.644189 4.468679 3.879776 2.439619 20 C 4.617320 4.717331 3.187709 2.598335 1.398761 21 C 5.723049 4.671666 2.498950 1.486052 2.456227 22 C 6.867156 5.528858 3.557633 2.580365 3.657044 23 C 8.846564 7.172615 5.619307 4.756435 5.902629 24 C 9.056882 7.609502 5.669597 4.815021 5.817365 25 C 10.423031 9.036157 6.991499 6.187870 7.096974 26 C 11.524925 9.997948 8.111421 7.324923 8.308331 27 C 12.794759 11.323651 9.350135 8.588071 9.508569 28 C 13.071210 11.774075 9.614646 8.875330 9.665356 29 C 12.116812 10.976016 8.696092 7.968699 8.651595 30 C 10.771985 9.605367 7.352684 6.592473 7.317905 31 C 14.447427 13.184056 10.989901 10.272847 11.022348 32 H 1.081500 3.141321 4.475440 5.326801 5.009697 33 H 3.157214 1.079707 2.862735 3.405625 4.219807 34 H 4.569662 3.820704 3.856076 2.805705 2.181775 35 H 6.122076 6.762934 6.214879 5.467010 3.896433 36 H 6.010250 5.286013 2.908067 2.197288 2.686539 37 H 9.667035 7.885509 6.530097 5.704006 6.867440 38 H 11.490569 9.827307 8.153966 7.370795 8.444375 39 H 13.654770 12.101078 10.227717 9.473571 10.438070 40 H 12.512802 11.521023 9.150076 8.461838 9.022399 41 H 10.080153 9.075693 6.725103 5.985004 6.585656 42 H 3.759660 3.343618 1.087051 2.183930 2.840326 43 H 4.118105 2.776434 1.092102 2.162467 3.509302 16 17 18 19 20 16 C 0.000000 17 C 1.389998 0.000000 18 C 2.440743 1.398366 0.000000 19 C 2.810614 2.399745 1.388520 0.000000 20 C 2.397602 2.723537 2.374669 1.371192 0.000000 21 C 3.578144 4.712403 5.019723 4.308528 3.025962 22 C 4.544652 5.718883 6.144918 5.539296 4.329856 23 C 6.512609 7.713200 8.316303 7.866711 6.716290 24 C 6.616573 7.708599 8.082623 7.465927 6.357829 25 C 7.927204 8.931508 9.187068 8.507651 7.476584 26 C 9.050196 10.091619 10.440802 9.830557 8.790035 27 C 10.280452 11.259973 11.519488 10.864059 9.879523 28 C 10.523376 11.401915 11.491972 10.741969 9.839394 29 C 9.580865 10.394731 10.370503 9.549667 8.689996 30 C 8.251743 9.121793 9.164640 8.363379 7.435810 31 C 11.886520 12.717806 12.747327 11.976803 11.126411 32 H 5.087988 5.352097 5.602291 5.501199 5.183156 33 H 4.368042 5.522878 6.420435 6.306671 5.294160 34 H 1.082585 2.133740 3.405930 3.891871 3.399647 35 H 3.404757 2.141289 1.089577 2.180531 3.382085 36 H 3.963997 4.877570 4.875990 3.929585 2.712763 37 H 7.375831 8.584048 9.264665 8.883525 7.746300 38 H 9.090832 10.200189 10.686173 10.165339 9.082285 39 H 11.159067 12.163240 12.483325 11.870484 10.874234 40 H 9.996411 10.713084 10.549724 9.664206 8.896050 41 H 7.589820 8.390862 8.320272 7.446114 6.558994 42 H 4.076654 5.031728 5.114967 4.194393 2.942988 43 H 4.483425 5.720189 6.183063 5.515463 4.197854 21 22 23 24 25 21 C 0.000000 22 C 1.382183 0.000000 23 C 3.805611 2.438568 0.000000 24 C 3.540234 2.236129 1.408846 0.000000 25 C 4.822296 3.621685 2.562538 1.475568 0.000000 26 C 6.043603 4.749422 3.027466 2.514797 1.405286 27 C 7.245552 6.010296 4.415578 3.787288 2.428156 28 C 7.443300 6.358479 5.234128 4.279414 2.804031 29 C 6.495922 5.572448 4.986451 3.768765 2.428381 30 C 5.126611 4.185395 3.809751 2.487807 1.406074 31 C 8.826344 7.775566 6.641384 5.712194 4.236832 32 H 6.657092 7.854190 9.891387 10.057895 11.405305 33 H 4.674274 5.283062 6.611802 7.222321 8.668679 34 H 3.901132 4.644024 6.317738 6.649684 8.023803 35 H 6.058601 7.146117 9.270092 9.004654 10.050613 36 H 1.084082 2.088230 4.471280 3.878163 4.939916 37 H 4.852374 3.501341 1.080825 2.240812 2.946104 38 H 6.226250 4.863757 2.719471 2.752456 2.170101 39 H 8.179202 6.897421 5.066531 4.661864 3.410645 40 H 6.976270 6.213188 5.931730 4.635990 3.411521 41 H 4.499872 3.799426 4.087343 2.679742 2.153192 42 H 2.703825 3.885330 6.094620 5.902690 7.098826 43 H 2.758129 3.451495 5.177318 5.350216 6.665762 26 27 28 29 30 26 C 0.000000 27 C 1.388869 0.000000 28 C 2.416969 1.405009 0.000000 29 C 2.797753 2.434219 1.405896 0.000000 30 C 2.422980 2.797076 2.416470 1.387796 0.000000 31 C 3.726400 2.457324 1.432802 2.458850 3.726332 32 H 12.538063 13.792178 14.021419 13.024134 11.692997 33 H 9.516558 10.870036 11.436185 10.748358 9.379044 34 H 9.032226 10.317107 10.699750 9.870283 8.521686 35 H 11.301162 12.336017 12.256601 11.118104 9.964880 36 H 6.271394 7.347298 7.339191 6.243342 4.940209 37 H 2.888802 4.225215 5.278930 5.317580 4.327434 38 H 1.083855 2.130934 3.390950 3.881476 3.413479 39 H 2.149211 1.083947 2.161464 3.416303 3.881016 40 H 3.881875 3.416053 2.161970 1.084131 2.149133 41 H 3.402122 3.880240 3.400762 2.146192 1.083202 42 H 8.305351 9.458019 9.570873 8.549249 7.259787 43 H 7.677844 8.929909 9.290950 8.479481 7.152535 31 32 33 34 35 31 C 0.000000 32 H 15.384134 0.000000 33 H 12.856593 4.172058 0.000000 34 H 12.089495 5.300534 3.921938 0.000000 35 H 13.470074 6.239376 7.399548 4.269557 0.000000 36 H 8.659919 6.851473 5.457200 4.524087 5.862622 37 H 6.613474 10.726825 7.219427 7.073735 10.204461 38 H 4.586329 12.532346 9.242899 8.944667 11.573830 39 H 2.679917 14.670786 11.581683 11.127699 13.301498 40 H 2.681384 13.371041 11.379986 10.385731 11.240315 41 H 4.602179 10.956143 8.960999 7.973468 9.106154 42 H 10.896726 4.603694 3.842443 4.549416 6.150489 43 H 10.667913 5.145385 2.774384 4.544637 7.264127 36 37 38 39 40 36 H 0.000000 37 H 5.549300 0.000000 38 H 6.626138 2.215098 0.000000 39 H 8.347346 4.664498 2.451799 0.000000 40 H 6.566388 6.342642 4.965564 4.311499 0.000000 41 H 4.134010 4.814711 4.308456 4.964186 2.477398 42 H 2.688962 7.067803 8.478521 10.389369 8.886935 43 H 3.310093 6.007121 7.641900 9.750478 9.011510 41 42 43 41 H 0.000000 42 H 6.525039 0.000000 43 H 6.646163 1.781529 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): 0.3099570 0.0578092 0.0546222 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 2787.7186712180 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67606.chk" B after Tr= -0.000042 0.000023 -0.000012 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= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2534. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2928 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2534. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 3346 1787. Error on total polarization charges = 0.01037 SCF Done: E(RB3LYP) = -1754.75193615 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 -0.000001054 -0.000000138 -0.000000421 2 9 -0.000000607 0.000002272 0.000000231 3 9 0.000001068 0.000000002 0.000000379 4 8 -0.000000971 0.000000096 -0.000000377 5 1 -0.000001137 0.000000567 -0.000000326 6 7 -0.000001350 -0.000000568 -0.000000617 7 7 -0.000000079 -0.000000558 -0.000000170 8 7 -0.000000600 -0.000000659 -0.000000351 9 7 0.000000237 -0.000000162 0.000000053 10 7 0.000001661 -0.000000584 0.000000497 11 6 -0.000000633 -0.000000525 -0.000000312 12 6 -0.000001082 -0.000000644 -0.000000558 13 6 -0.000000311 -0.000000674 -0.000000255 14 6 -0.000000283 -0.000000024 -0.000000045 15 6 -0.000000014 0.000000642 0.000000135 16 6 -0.000000446 0.000001177 0.000000070 17 6 -0.000000209 0.000001716 0.000000243 18 6 0.000000528 0.000001691 0.000000529 19 6 0.000000912 0.000001163 0.000000563 20 6 0.000000659 0.000000624 0.000000430 21 6 0.000000090 -0.000000072 -0.000000017 22 6 -0.000000148 -0.000000180 -0.000000075 23 6 -0.000000750 -0.000000252 -0.000000350 24 6 -0.000000117 -0.000000251 -0.000000060 25 6 0.000000276 -0.000000324 0.000000035 26 6 -0.000000050 -0.000000426 -0.000000123 27 6 0.000000288 -0.000000458 0.000000009 28 6 0.000000994 -0.000000465 0.000000277 29 6 0.000001338 -0.000000378 0.000000451 30 6 0.000000978 -0.000000300 0.000000305 31 6 0.000001372 -0.000000530 0.000000404 32 1 -0.000000501 -0.000000461 -0.000000282 33 1 -0.000001588 -0.000000691 -0.000000718 34 1 -0.000001003 0.000001188 -0.000000143 35 1 0.000000657 0.000002188 0.000000684 36 1 0.000000626 -0.000000107 0.000000217 37 1 -0.000001167 -0.000000317 -0.000000491 38 1 -0.000000603 -0.000000489 -0.000000319 39 1 0.000000034 -0.000000589 -0.000000101 40 1 0.000001878 -0.000000323 0.000000638 41 1 0.000001240 -0.000000207 0.000000414 42 1 0.000000321 -0.000000845 -0.000000072 43 1 -0.000000456 -0.000001121 -0.000000382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002272 RMS 0.000000713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000057 RMS 0.000000014 Search for a local minimum. Step number 30 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 30 DE= 1.00D-11 DEPred=-2.65D-12 R=-3.77D+00 Trust test=-3.77D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00037 0.00294 0.00334 0.00665 0.00923 Eigenvalues --- 0.01198 0.01468 0.01498 0.01603 0.01734 Eigenvalues --- 0.01757 0.01788 0.01951 0.01986 0.02016 Eigenvalues --- 0.02019 0.02083 0.02088 0.02092 0.02127 Eigenvalues --- 0.02130 0.02152 0.02159 0.02166 0.02241 Eigenvalues --- 0.02306 0.02318 0.02405 0.02429 0.02435 Eigenvalues --- 0.02505 0.03772 0.04405 0.04762 0.05142 Eigenvalues --- 0.05480 0.06468 0.06661 0.07134 0.07519 Eigenvalues --- 0.07803 0.08261 0.09406 0.11745 0.12896 Eigenvalues --- 0.14783 0.15295 0.15804 0.15965 0.15984 Eigenvalues --- 0.16001 0.16004 0.16008 0.16050 0.16155 Eigenvalues --- 0.16237 0.17584 0.18817 0.19778 0.22042 Eigenvalues --- 0.22453 0.22914 0.23079 0.23453 0.23783 Eigenvalues --- 0.23974 0.24130 0.24214 0.24675 0.24989 Eigenvalues --- 0.25015 0.25141 0.25310 0.25714 0.25817 Eigenvalues --- 0.26618 0.28264 0.31197 0.33204 0.33692 Eigenvalues --- 0.34435 0.34645 0.35018 0.35040 0.35286 Eigenvalues --- 0.35385 0.35403 0.35483 0.35572 0.35683 Eigenvalues --- 0.35929 0.35976 0.36300 0.36554 0.38512 Eigenvalues --- 0.39182 0.39649 0.40464 0.41340 0.41907 Eigenvalues --- 0.42353 0.42478 0.44143 0.44793 0.44939 Eigenvalues --- 0.45621 0.45918 0.46120 0.46220 0.47759 Eigenvalues --- 0.48326 0.49308 0.50478 0.50592 0.51152 Eigenvalues --- 0.52186 0.53005 0.53542 0.54308 0.55372 Eigenvalues --- 0.58767 0.65055 1.25636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-3.51927783D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.69811473D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002303 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 3.38087 -0.00000 0.00000 -0.00000 -0.00000 3.38087 R2 3.20038 0.00000 0.00000 0.00000 0.00000 3.20038 R3 2.56536 -0.00000 0.00000 -0.00000 -0.00000 2.56536 R4 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R5 1.83168 0.00000 0.00000 0.00000 0.00000 1.83168 R6 2.68140 0.00000 0.00000 0.00000 0.00000 2.68140 R7 2.57928 0.00000 0.00000 -0.00000 -0.00000 2.57928 R8 2.50307 -0.00000 0.00000 0.00000 0.00000 2.50307 R9 2.57742 0.00000 0.00000 0.00000 0.00000 2.57742 R10 2.50223 -0.00000 0.00000 0.00000 0.00000 2.50223 R11 2.55467 0.00000 0.00000 -0.00000 -0.00000 2.55467 R12 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R13 2.54516 0.00000 0.00000 -0.00000 -0.00000 2.54516 R14 2.53667 0.00000 0.00000 0.00000 0.00000 2.53667 R15 2.19940 -0.00000 0.00000 -0.00000 -0.00000 2.19940 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R18 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R19 2.05423 0.00000 0.00000 0.00000 0.00000 2.05423 R20 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 R21 2.96833 -0.00000 0.00000 0.00000 0.00000 2.96833 R22 2.80823 -0.00000 0.00000 -0.00000 -0.00000 2.80823 R23 2.64853 0.00000 0.00000 0.00000 0.00000 2.64853 R24 2.64328 -0.00000 0.00000 0.00000 0.00000 2.64328 R25 2.62671 0.00000 0.00000 0.00000 0.00000 2.62671 R26 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 R27 2.64253 -0.00000 0.00000 -0.00000 -0.00000 2.64253 R28 2.62392 0.00000 0.00000 -0.00000 -0.00000 2.62392 R29 2.05900 0.00000 0.00000 0.00000 0.00000 2.05900 R30 2.59118 0.00000 0.00000 0.00000 0.00000 2.59118 R31 2.61195 0.00000 0.00000 0.00000 0.00000 2.61195 R32 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R33 2.66233 0.00000 0.00000 0.00000 0.00000 2.66233 R34 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R35 2.78842 -0.00000 0.00000 0.00000 0.00000 2.78842 R36 2.65561 -0.00000 0.00000 -0.00000 -0.00000 2.65561 R37 2.65709 -0.00000 0.00000 0.00000 0.00000 2.65709 R38 2.62458 0.00000 0.00000 -0.00000 -0.00000 2.62458 R39 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R40 2.65508 -0.00000 0.00000 -0.00000 -0.00000 2.65508 R41 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 R42 2.65676 -0.00000 0.00000 -0.00000 -0.00000 2.65676 R43 2.70760 -0.00000 0.00000 -0.00000 -0.00000 2.70760 R44 2.62255 0.00000 0.00000 -0.00000 -0.00000 2.62255 R45 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R46 2.04696 0.00000 0.00000 -0.00000 -0.00000 2.04696 A1 1.55060 0.00000 0.00000 0.00000 0.00000 1.55060 A2 1.90958 0.00000 0.00000 0.00000 0.00000 1.90958 A3 1.78924 -0.00000 0.00000 -0.00000 -0.00000 1.78924 A4 1.78548 -0.00000 0.00000 -0.00000 -0.00000 1.78548 A5 1.91153 0.00000 0.00000 -0.00000 -0.00000 1.91153 A6 2.11329 0.00000 0.00000 0.00000 0.00000 2.11329 A7 2.25807 -0.00000 0.00000 -0.00000 -0.00000 2.25807 A8 1.96369 -0.00000 0.00000 0.00000 0.00000 1.96370 A9 2.01093 0.00000 0.00000 0.00000 0.00000 2.01093 A10 2.15051 -0.00000 0.00000 -0.00000 -0.00000 2.15051 A11 2.12173 -0.00000 0.00000 0.00000 0.00000 2.12173 A12 1.92760 0.00000 0.00000 0.00000 0.00000 1.92760 A13 2.21428 0.00000 0.00000 -0.00000 -0.00000 2.21428 A14 2.14131 -0.00000 0.00000 0.00000 0.00000 2.14131 A15 1.96616 0.00000 0.00000 0.00000 0.00000 1.96616 A16 1.87670 -0.00000 0.00000 0.00000 0.00000 1.87670 A17 1.90434 -0.00000 0.00000 -0.00000 -0.00000 1.90434 A18 1.91813 0.00000 0.00000 0.00000 0.00000 1.91813 A19 1.88410 -0.00000 0.00000 -0.00000 -0.00000 1.88410 A20 1.91422 0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83070 -0.00000 0.00000 0.00000 0.00000 1.83070 A22 1.95395 -0.00000 0.00000 -0.00000 -0.00000 1.95395 A23 1.95492 0.00000 0.00000 0.00000 0.00000 1.95492 A24 1.93595 0.00000 0.00000 0.00000 0.00000 1.93595 A25 1.92382 0.00000 0.00000 0.00000 0.00000 1.92382 A26 1.86581 -0.00000 0.00000 -0.00000 -0.00000 1.86581 A27 2.09742 0.00000 0.00000 -0.00000 -0.00000 2.09742 A28 2.12900 -0.00000 0.00000 -0.00000 -0.00000 2.12900 A29 2.05571 0.00000 0.00000 0.00000 0.00000 2.05571 A30 2.07360 -0.00000 0.00000 -0.00000 -0.00000 2.07360 A31 2.13543 0.00000 0.00000 0.00000 0.00000 2.13543 A32 2.07303 -0.00000 0.00000 -0.00000 -0.00000 2.07303 A33 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 A34 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A35 2.13224 -0.00000 0.00000 0.00000 0.00000 2.13224 A36 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 A37 2.06392 -0.00000 0.00000 0.00000 0.00000 2.06392 A38 2.14344 0.00000 0.00000 -0.00000 -0.00000 2.14344 A39 2.07239 0.00000 0.00000 0.00000 0.00000 2.07239 A40 2.04406 -0.00000 0.00000 0.00000 0.00000 2.04406 A41 2.08367 0.00000 0.00000 0.00000 0.00000 2.08367 A42 2.15481 -0.00000 0.00000 -0.00000 -0.00000 2.15481 A43 2.23723 0.00000 0.00000 0.00000 0.00000 2.23723 A44 2.03568 -0.00000 0.00000 0.00000 0.00000 2.03568 A45 2.01027 -0.00000 0.00000 -0.00000 -0.00000 2.01027 A46 1.96163 0.00000 0.00000 0.00000 0.00000 1.96163 A47 2.19346 0.00000 0.00000 0.00000 0.00000 2.19346 A48 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A49 1.95354 -0.00000 0.00000 -0.00000 -0.00000 1.95354 A50 2.09841 -0.00000 0.00000 -0.00000 -0.00000 2.09841 A51 2.23121 0.00000 0.00000 0.00000 0.00000 2.23121 A52 1.99526 -0.00000 0.00000 -0.00000 -0.00000 1.99526 A53 2.10044 -0.00000 0.00000 -0.00000 -0.00000 2.10044 A54 2.18746 0.00000 0.00000 0.00000 0.00000 2.18746 A55 2.12204 0.00000 0.00000 0.00000 0.00000 2.12204 A56 2.08332 0.00000 0.00000 -0.00000 -0.00000 2.08332 A57 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07782 A58 2.10639 -0.00000 0.00000 0.00000 0.00000 2.10639 A59 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A60 2.06845 0.00000 0.00000 -0.00000 -0.00000 2.06845 A61 2.09066 0.00000 0.00000 0.00000 0.00000 2.09066 A62 2.09814 -0.00000 0.00000 -0.00000 -0.00000 2.09814 A63 2.09439 -0.00000 0.00000 0.00000 0.00000 2.09439 A64 2.09426 -0.00000 0.00000 -0.00000 -0.00000 2.09426 A65 2.09393 -0.00000 0.00000 0.00000 0.00000 2.09393 A66 2.09500 0.00000 0.00000 0.00000 0.00000 2.09500 A67 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A68 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A69 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A70 2.10707 -0.00000 0.00000 0.00000 0.00000 2.10707 A71 2.08035 -0.00000 0.00000 -0.00000 -0.00000 2.08035 A72 2.09577 0.00000 0.00000 -0.00000 -0.00000 2.09577 A73 3.14192 0.00000 0.00000 -0.00000 -0.00000 3.14192 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00679 -0.00000 0.00000 -0.00000 -0.00000 -0.00679 D2 3.08630 0.00000 0.00000 0.00000 0.00000 3.08630 D3 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D4 3.13768 -0.00000 0.00000 0.00000 0.00000 3.13768 D5 -2.91219 0.00000 0.00000 0.00000 0.00000 -2.91218 D6 -0.81135 0.00000 0.00000 0.00000 0.00000 -0.81134 D7 1.28425 0.00000 0.00000 0.00000 0.00000 1.28426 D8 0.00207 -0.00000 0.00000 -0.00000 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D27 -3.08495 -0.00000 0.00000 -0.00000 -0.00000 -3.08496 D28 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00914 D29 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D30 1.13020 -0.00000 0.00000 -0.00001 -0.00001 1.13020 D31 -0.98254 -0.00000 0.00000 -0.00001 -0.00001 -0.98254 D32 -3.04556 -0.00000 0.00000 -0.00001 -0.00001 -3.04557 D33 -3.06074 -0.00000 0.00000 -0.00001 -0.00001 -3.06074 D34 1.10971 -0.00000 0.00000 -0.00001 -0.00001 1.10970 D35 -0.95332 0.00000 0.00000 -0.00001 -0.00001 -0.95332 D36 -0.97359 -0.00000 0.00000 -0.00001 -0.00001 -0.97360 D37 -3.08634 -0.00000 0.00000 -0.00001 -0.00001 -3.08634 D38 1.13383 0.00000 0.00000 -0.00001 -0.00001 1.13382 D39 -0.03748 0.00000 0.00000 0.00000 0.00000 -0.03748 D40 -3.12851 0.00000 0.00000 -0.00000 -0.00000 -3.12851 D41 2.00090 -0.00000 0.00000 0.00000 0.00000 2.00090 D42 -1.09013 -0.00000 0.00000 -0.00000 -0.00000 -1.09013 D43 -2.18439 -0.00000 0.00000 0.00000 0.00000 -2.18439 D44 1.00776 -0.00000 0.00000 -0.00000 -0.00000 1.00776 D45 0.12719 -0.00000 0.00000 -0.00000 -0.00000 0.12718 D46 -3.01586 -0.00000 0.00000 -0.00000 -0.00000 -3.01586 D47 -1.90405 -0.00000 0.00000 -0.00000 -0.00000 -1.90405 D48 1.23609 0.00000 0.00000 -0.00000 -0.00000 1.23609 D49 2.27350 -0.00000 0.00000 -0.00000 -0.00000 2.27349 D50 -0.86955 -0.00000 0.00000 -0.00000 -0.00000 -0.86955 D51 -3.11218 -0.00000 0.00000 -0.00000 -0.00000 -3.11218 D52 -0.02225 -0.00000 0.00000 -0.00000 -0.00000 -0.02225 D53 -0.01907 0.00000 0.00000 0.00000 0.00000 -0.01907 D54 3.07087 0.00000 0.00000 0.00000 0.00000 3.07087 D55 0.04817 0.00000 0.00000 0.00000 0.00000 0.04817 D56 -3.13248 0.00000 0.00000 0.00000 0.00000 -3.13248 D57 -3.04401 0.00000 0.00000 0.00000 0.00000 -3.04401 D58 0.05852 -0.00000 0.00000 0.00000 0.00000 0.05852 D59 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D60 -0.04575 0.00000 0.00000 -0.00000 -0.00000 -0.04575 D61 0.05075 0.00000 0.00000 0.00000 0.00000 0.05075 D62 -3.13756 -0.00000 0.00000 -0.00000 -0.00000 -3.13756 D63 -3.11544 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-0.00004 -0.00004 0.05759 D82 -3.08381 -0.00000 0.00000 -0.00004 -0.00004 -3.08385 D83 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D84 0.00630 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D85 0.00201 0.00000 0.00000 -0.00000 -0.00000 0.00201 D86 -3.13545 -0.00000 0.00000 -0.00000 -0.00000 -3.13546 D87 3.13957 0.00000 0.00000 0.00000 0.00000 3.13957 D88 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D89 -0.00187 0.00000 0.00000 0.00000 0.00000 -0.00187 D90 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D91 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D92 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D93 3.13689 0.00000 0.00000 0.00000 0.00000 3.13690 D94 -0.00335 0.00000 0.00000 0.00000 0.00000 -0.00335 D95 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D96 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D99 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D100 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 0.00016 0.00000 0.00000 0.00000 0.00000 0.00017 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D105 -3.14073 -0.00000 0.00000 -0.00000 -0.00000 -3.14073 D106 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.876602D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176908 5.333947 7.729720 2 9 0 -0.350510 7.448517 1.367933 3 9 0 2.902431 10.173575 4.808661 4 8 0 2.671202 5.922600 5.014291 5 1 0 1.722962 5.726709 4.969840 6 7 0 5.256297 6.050381 1.667018 7 7 0 4.960321 8.130622 2.527983 8 7 0 4.756946 7.180636 3.485280 9 7 0 1.853778 7.720682 8.754305 10 7 0 -0.051509 9.152093 15.999180 11 6 0 5.255744 7.400075 1.463872 12 6 0 4.935180 5.952828 2.948362 13 6 0 4.377395 7.547849 4.835487 14 6 0 2.858726 7.325540 5.114172 15 6 0 1.977443 8.111032 4.077988 16 6 0 1.169529 7.414275 3.169073 17 6 0 0.428353 8.136694 2.241246 18 6 0 0.421201 9.534884 2.220259 19 6 0 1.247301 10.222938 3.098966 20 6 0 2.010608 9.506261 3.984350 21 6 0 2.502948 7.840380 6.462027 22 6 0 2.170151 7.117725 7.592268 23 6 0 1.760370 5.492570 9.363585 24 6 0 1.630399 6.842627 9.744770 25 6 0 1.271558 7.317342 11.095022 26 6 0 1.088396 6.424427 12.164594 27 6 0 0.748246 6.891505 13.427563 28 6 0 0.585672 8.270616 13.641278 29 6 0 0.768333 9.172802 12.578622 30 6 0 1.107962 8.695543 11.320507 31 6 0 0.234188 8.756812 14.942429 32 1 0 5.484991 7.855729 0.510213 33 1 0 4.821792 5.044175 3.520428 34 1 0 1.137896 6.332754 3.132984 35 1 0 -0.268763 10.037035 1.542783 36 1 0 2.502324 8.917309 6.586355 37 1 0 1.621876 4.613963 9.977632 38 1 0 1.212914 5.356977 12.023930 39 1 0 0.609449 6.195975 14.247267 40 1 0 0.643222 10.236874 12.744265 41 1 0 1.249255 9.385960 10.497897 42 1 0 4.629141 8.596421 4.972600 43 1 0 4.942374 6.938337 5.543994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164606 0.000000 3 F 5.699207 5.463166 0.000000 4 O 2.822126 4.975449 4.262222 0.000000 5 H 2.824405 4.498627 4.603449 0.969282 0.000000 6 N 6.837563 5.786236 5.693096 4.231227 4.847458 7 N 6.528923 5.478678 3.689181 4.036973 4.714017 8 N 5.299257 5.535434 3.761416 2.875910 3.677347 9 N 2.617382 7.713071 4.762821 4.229538 4.279628 10 N 9.376996 14.733125 11.618817 11.769051 11.684534 11 C 7.280725 5.607285 4.941457 4.633385 5.250953 12 C 5.554499 5.716062 5.040584 3.065057 3.802085 13 C 4.256769 5.864033 3.011756 2.363154 3.221896 14 C 3.357441 4.934432 2.864707 1.418937 1.966482 15 C 4.592072 3.633551 2.375620 2.479354 2.558350 16 C 5.112932 2.357074 3.647592 2.808014 2.529215 17 C 6.405948 1.357532 4.106283 4.197899 3.863840 18 C 7.147345 2.382210 3.642013 5.090945 4.874113 19 C 6.797814 3.639628 2.380115 4.918218 4.893107 20 C 5.609247 4.081033 1.385693 3.786792 3.916497 21 C 2.827641 5.851972 2.887387 2.408761 2.702333 22 C 1.789078 6.723504 4.197967 2.885367 3.002004 23 C 1.693571 8.497764 6.630494 4.464404 4.400138 24 C 2.575891 8.629166 6.089208 4.930228 4.904467 25 C 4.009834 9.862280 7.094797 6.393716 6.344425 26 C 4.694903 10.940160 8.453199 7.340568 7.256305 27 C 6.077210 12.122385 9.470901 8.684451 8.593015 28 C 6.789888 12.336421 9.327580 9.180824 9.108168 29 C 6.342928 11.397566 8.119619 8.450078 8.407165 30 C 5.033559 10.135874 6.914393 7.064085 7.037270 31 C 8.216650 13.649924 10.574497 10.608474 10.528556 32 H 8.332111 5.912240 5.524372 5.651647 6.210786 33 H 4.979710 6.096458 5.626209 2.761936 3.488466 34 H 4.817379 2.564309 4.546799 2.461416 2.020800 35 H 8.147301 2.595704 4.554237 6.133786 5.855817 36 H 3.775402 6.126006 2.213252 3.386472 3.660663 37 H 2.424777 9.276417 7.698530 5.239119 5.130926 38 H 4.401142 10.971285 8.838223 7.182031 7.082163 39 H 6.758583 12.975655 10.496016 9.464323 9.355788 40 H 7.178896 11.755142 8.251172 9.081749 9.052575 41 H 4.994211 9.469380 5.976682 6.639784 6.646346 42 H 4.925331 6.253658 2.344316 3.314299 4.084254 43 H 3.872889 6.761242 3.894720 2.543723 3.487450 6 7 8 9 10 6 N 0.000000 7 N 2.270742 0.000000 8 N 2.198387 1.363910 0.000000 9 N 8.037206 6.970347 6.040088 0.000000 10 N 15.595009 14.409545 13.550114 7.626747 0.000000 11 C 1.364897 1.324125 2.093571 8.051495 15.572786 12 C 1.324566 2.218139 1.351874 6.806565 14.332698 13 C 3.613043 2.450307 1.449815 4.664295 12.116799 14 C 4.388308 3.428298 2.505499 3.796924 11.414428 15 C 4.561792 3.361616 2.990415 4.694210 12.137350 16 C 4.562680 3.910786 3.608897 5.635326 13.004714 17 C 5.290697 4.541033 4.604170 6.680183 13.803697 18 C 5.985482 4.761329 5.093275 6.930900 13.792341 19 C 5.960936 4.300038 4.660735 6.213853 13.009579 20 C 5.277086 3.565696 3.633177 5.095622 12.195651 21 C 5.811810 4.647539 3.791674 2.385433 9.960077 22 C 6.765509 5.870093 4.854155 1.346841 8.930319 23 C 8.471706 7.995277 6.810544 2.311802 7.791414 24 C 8.889593 8.051666 7.005053 1.342348 6.876052 25 C 10.313612 9.362828 8.371069 2.445530 5.400702 26 C 11.300903 10.524598 9.453074 3.727754 4.841859 27 C 12.623013 11.750652 10.723911 4.873302 3.516117 28 C 13.043277 11.944139 11.033217 5.078683 2.596672 29 C 12.204689 10.939572 10.127518 4.232285 3.517498 30 C 10.834916 9.616042 8.775010 2.844641 4.841776 31 C 14.449321 13.298379 12.417968 6.479931 1.163870 32 H 2.156335 2.102913 3.136371 9.009384 16.499743 33 H 2.153224 3.245041 2.137734 6.585306 14.012255 34 H 4.380641 4.267234 3.733704 5.834217 13.225065 35 H 6.814333 5.652287 6.098365 7.866176 14.485086 36 H 6.324834 4.809471 4.209041 2.559792 9.755945 37 H 9.183605 8.888721 7.652915 3.346940 7.723593 38 H 11.139810 10.578712 9.423080 4.085125 5.639529 39 H 13.411825 12.649686 11.575476 5.834870 3.499243 40 H 12.708761 11.289201 10.582633 4.869954 3.500553 41 H 10.255091 8.880732 8.145191 2.485701 5.657809 42 H 4.219303 2.510537 2.057401 4.771881 11.991777 43 H 3.989731 3.243175 2.081200 4.523006 11.796207 11 12 13 14 15 11 C 0.000000 12 C 2.097855 0.000000 13 C 3.487280 2.533073 0.000000 14 C 4.367601 3.299505 1.559949 0.000000 15 C 4.252802 3.831725 2.578905 1.570775 0.000000 16 C 4.427761 4.045327 3.617344 2.577725 1.401542 17 C 4.944757 5.057744 4.761486 3.849465 2.402906 18 C 5.338759 5.808380 5.141906 4.381491 2.810766 19 C 5.168144 5.644199 4.468679 3.879776 2.439619 20 C 4.617330 4.717339 3.187710 2.598335 1.398761 21 C 5.723050 4.671665 2.498951 1.486052 2.456226 22 C 6.867156 5.528855 3.557635 2.580365 3.657042 23 C 8.846563 7.172611 5.619311 4.756436 5.902626 24 C 9.056883 7.609500 5.669601 4.815021 5.817362 25 C 10.423033 9.036155 6.991504 6.187870 7.096970 26 C 11.524935 9.997954 8.111436 7.324925 8.308323 27 C 12.794768 11.323657 9.350149 8.588073 9.508560 28 C 13.071213 11.774074 9.614650 8.875330 9.665351 29 C 12.116809 10.976008 8.696087 7.968697 8.651594 30 C 10.771981 9.605358 7.352678 6.592471 7.317904 31 C 14.447430 13.184055 10.989905 10.272846 11.022342 32 H 1.081500 3.141321 4.475440 5.326801 5.009701 33 H 3.157214 1.079707 2.862735 3.405624 4.219811 34 H 4.569659 3.820707 3.856077 2.805706 2.181775 35 H 6.122088 6.762945 6.214879 5.467010 3.896433 36 H 6.010254 5.286013 2.908066 2.197288 2.686538 37 H 9.667032 7.885504 6.530101 5.704006 6.867438 38 H 11.490584 9.827321 8.153990 7.370800 8.444365 39 H 13.654783 12.101088 10.227735 9.473573 10.438059 40 H 12.512795 11.521010 9.150064 8.461835 9.022400 41 H 10.080143 9.075677 6.725086 5.984999 6.585660 42 H 3.759660 3.343618 1.087051 2.183930 2.840323 43 H 4.118105 2.776434 1.092102 2.162467 3.509302 16 17 18 19 20 16 C 0.000000 17 C 1.389998 0.000000 18 C 2.440743 1.398366 0.000000 19 C 2.810614 2.399745 1.388520 0.000000 20 C 2.397602 2.723537 2.374669 1.371192 0.000000 21 C 3.578144 4.712402 5.019722 4.308527 3.025961 22 C 4.544649 5.718880 6.144914 5.539293 4.329854 23 C 6.512605 7.713195 8.316297 7.866707 6.716287 24 C 6.616568 7.708592 8.082616 7.465921 6.357826 25 C 7.927198 8.931499 9.187058 8.507643 7.476578 26 C 9.050181 10.091598 10.440780 9.830541 8.790027 27 C 10.280437 11.259952 11.519466 10.864043 9.879514 28 C 10.523368 11.401904 11.491958 10.741958 9.839386 29 C 9.580865 10.394731 10.370501 9.549663 8.689992 30 C 8.251745 9.121796 9.164642 8.363378 7.435808 31 C 11.886512 12.717794 12.747313 11.976791 11.126403 32 H 5.087989 5.352103 5.602302 5.501213 5.183167 33 H 4.368048 5.522887 6.420445 6.306679 5.294166 34 H 1.082585 2.133739 3.405929 3.891871 3.399647 35 H 3.404757 2.141289 1.089577 2.180531 3.382085 36 H 3.963996 4.877570 4.875989 3.929584 2.712763 37 H 7.375827 8.584043 9.264660 8.883521 7.746297 38 H 9.090810 10.200159 10.686144 10.165320 9.082275 39 H 11.159046 12.163212 12.483296 11.870463 10.874223 40 H 9.996417 10.713091 10.549729 9.664207 8.896047 41 H 7.589832 8.390877 8.320285 7.446120 6.558996 42 H 4.076652 5.031725 5.114964 4.194390 2.942985 43 H 4.483427 5.720190 6.183064 5.515462 4.197853 21 22 23 24 25 21 C 0.000000 22 C 1.382183 0.000000 23 C 3.805611 2.438568 0.000000 24 C 3.540234 2.236130 1.408846 0.000000 25 C 4.822296 3.621685 2.562538 1.475568 0.000000 26 C 6.043604 4.749423 3.027467 2.514797 1.405286 27 C 7.245553 6.010296 4.415579 3.787288 2.428156 28 C 7.443299 6.358479 5.234129 4.279414 2.804031 29 C 6.495920 5.572447 4.986452 3.768765 2.428381 30 C 5.126609 4.185394 3.809752 2.487807 1.406074 31 C 8.826343 7.775566 6.641385 5.712195 4.236832 32 H 6.657094 7.854191 9.891387 10.057897 11.405309 33 H 4.674270 5.283056 6.611796 7.222316 8.668674 34 H 3.901132 4.644022 6.317735 6.649680 8.023798 35 H 6.058600 7.146114 9.270085 9.004645 10.050601 36 H 1.084082 2.088230 4.471280 3.878162 4.939915 37 H 4.852374 3.501341 1.080825 2.240812 2.946106 38 H 6.226254 4.863760 2.719471 2.752456 2.170101 39 H 8.179204 6.897422 5.066532 4.661864 3.410645 40 H 6.976266 6.213186 5.931731 4.635990 3.411521 41 H 4.499868 3.799424 4.087345 2.679741 2.153192 42 H 2.703828 3.885336 6.094628 5.902699 7.098835 43 H 2.758127 3.451496 5.177323 5.350220 6.665767 26 27 28 29 30 26 C 0.000000 27 C 1.388869 0.000000 28 C 2.416969 1.405009 0.000000 29 C 2.797753 2.434219 1.405896 0.000000 30 C 2.422980 2.797076 2.416470 1.387796 0.000000 31 C 3.726400 2.457324 1.432802 2.458850 3.726332 32 H 12.538073 13.792187 14.021424 13.024133 11.692995 33 H 9.516561 10.870038 11.436181 10.748346 9.379032 34 H 9.032211 10.317092 10.699743 9.870285 8.521690 35 H 11.301136 12.335990 12.256585 11.118102 9.964881 36 H 6.271395 7.347299 7.339189 6.243337 4.940204 37 H 2.888804 4.225217 5.278933 5.317584 4.327437 38 H 1.083855 2.130934 3.390949 3.881476 3.413479 39 H 2.149211 1.083947 2.161464 3.416302 3.881015 40 H 3.881874 3.416053 2.161970 1.084131 2.149133 41 H 3.402122 3.880240 3.400762 2.146192 1.083202 42 H 8.305372 9.458038 9.570881 8.549247 7.259783 43 H 7.677864 8.929926 9.290954 8.479472 7.152523 31 32 33 34 35 31 C 0.000000 32 H 15.384139 0.000000 33 H 12.856589 4.172058 0.000000 34 H 12.089488 5.300530 3.921943 0.000000 35 H 13.470057 6.239390 7.399559 4.269557 0.000000 36 H 8.659917 6.851479 5.457198 4.524087 5.862621 37 H 6.613477 10.726822 7.219419 7.073732 10.204454 38 H 4.586329 12.532361 9.242909 8.944645 11.573795 39 H 2.679917 14.670799 11.581690 11.127680 13.301462 40 H 2.681384 13.371036 11.379971 10.385739 11.240322 41 H 4.602179 10.956135 8.960981 7.973481 9.106170 42 H 10.896735 4.603694 3.842443 4.549414 6.150486 43 H 10.667916 5.145386 2.774384 4.544640 7.264128 36 37 38 39 40 36 H 0.000000 37 H 5.549300 0.000000 38 H 6.626142 2.215097 0.000000 39 H 8.347347 4.664500 2.451798 0.000000 40 H 6.566381 6.342646 4.965564 4.311499 0.000000 41 H 4.134002 4.814715 4.308457 4.964185 2.477398 42 H 2.688964 7.067811 8.478552 10.389394 8.886924 43 H 3.310089 6.007126 7.641933 9.750503 9.011490 41 42 43 41 H 0.000000 42 H 6.525021 0.000000 43 H 6.646137 1.781529 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): 0.3099564 0.0578092 0.0546222 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 2787.7185784695 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67606.chk" B after Tr= 0.000031 -0.000016 0.000009 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= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2505. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 944 575. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2505. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1720 222. Error on total polarization charges = 0.01037 SCF Done: E(RB3LYP) = -1754.75193615 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 -0.000000997 -0.000000160 -0.000000416 2 9 -0.000000591 0.000002271 0.000000228 3 9 0.000001103 0.000000065 0.000000465 4 8 -0.000001041 0.000000123 -0.000000288 5 1 -0.000001074 0.000000584 -0.000000283 6 7 -0.000001150 -0.000000556 -0.000000520 7 7 -0.000000269 -0.000000565 -0.000000216 8 7 -0.000000446 -0.000000627 -0.000000296 9 7 0.000000255 -0.000000190 0.000000052 10 7 0.000001660 -0.000000575 0.000000524 11 6 -0.000000640 -0.000000491 -0.000000350 12 6 -0.000001359 -0.000000669 -0.000000636 13 6 -0.000000179 -0.000000777 -0.000000193 14 6 -0.000000261 -0.000000032 -0.000000183 15 6 -0.000000040 0.000000593 0.000000127 16 6 -0.000000454 0.000001211 0.000000060 17 6 -0.000000209 0.000001673 0.000000262 18 6 0.000000501 0.000001764 0.000000569 19 6 0.000000945 0.000001122 0.000000586 20 6 0.000000598 0.000000582 0.000000233 21 6 0.000000061 -0.000000091 0.000000006 22 6 -0.000000206 -0.000000113 -0.000000108 23 6 -0.000000841 -0.000000242 -0.000000351 24 6 -0.000000063 -0.000000268 -0.000000088 25 6 0.000000277 -0.000000338 0.000000053 26 6 -0.000000056 -0.000000447 -0.000000123 27 6 0.000000300 -0.000000499 0.000000031 28 6 0.000000994 -0.000000457 0.000000300 29 6 0.000001326 -0.000000347 0.000000423 30 6 0.000000977 -0.000000288 0.000000306 31 6 0.000001368 -0.000000541 0.000000368 32 1 -0.000000490 -0.000000457 -0.000000273 33 1 -0.000001591 -0.000000673 -0.000000734 34 1 -0.000000987 0.000001206 -0.000000126 35 1 0.000000684 0.000002174 0.000000685 36 1 0.000000636 -0.000000106 0.000000206 37 1 -0.000001160 -0.000000297 -0.000000495 38 1 -0.000000591 -0.000000465 -0.000000316 39 1 0.000000038 -0.000000581 -0.000000109 40 1 0.000001874 -0.000000330 0.000000632 41 1 0.000001234 -0.000000211 0.000000418 42 1 0.000000293 -0.000000867 -0.000000042 43 1 -0.000000431 -0.000001110 -0.000000389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002271 RMS 0.000000713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000020 Search for a local minimum. Step number 31 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 31 DE= -3.18D-12 DEPred=-1.88D-12 R= 1.70D+00 Trust test= 1.70D+00 RLast= 7.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00039 0.00282 0.00343 0.00667 0.00922 Eigenvalues --- 0.01200 0.01468 0.01499 0.01602 0.01734 Eigenvalues --- 0.01757 0.01789 0.01951 0.01986 0.02016 Eigenvalues --- 0.02019 0.02083 0.02088 0.02088 0.02127 Eigenvalues --- 0.02130 0.02151 0.02159 0.02166 0.02242 Eigenvalues --- 0.02305 0.02319 0.02405 0.02427 0.02436 Eigenvalues --- 0.02505 0.03768 0.04445 0.04759 0.05159 Eigenvalues --- 0.05475 0.06468 0.06651 0.07134 0.07504 Eigenvalues --- 0.07809 0.08260 0.09408 0.11730 0.12885 Eigenvalues --- 0.14676 0.15289 0.15803 0.15964 0.15984 Eigenvalues --- 0.16000 0.16004 0.16008 0.16052 0.16152 Eigenvalues --- 0.16240 0.17576 0.18762 0.19741 0.22040 Eigenvalues --- 0.22457 0.22911 0.23082 0.23418 0.23784 Eigenvalues --- 0.23968 0.24144 0.24221 0.24668 0.24988 Eigenvalues --- 0.25015 0.25131 0.25317 0.25729 0.25831 Eigenvalues --- 0.26619 0.28266 0.31200 0.33213 0.33763 Eigenvalues --- 0.34435 0.34647 0.35001 0.35038 0.35287 Eigenvalues --- 0.35385 0.35403 0.35484 0.35573 0.35687 Eigenvalues --- 0.35935 0.35983 0.36299 0.36558 0.38501 Eigenvalues --- 0.39206 0.39640 0.40460 0.41341 0.41908 Eigenvalues --- 0.42342 0.42486 0.44152 0.44801 0.44940 Eigenvalues --- 0.45644 0.45924 0.46120 0.46224 0.47764 Eigenvalues --- 0.48336 0.49289 0.50484 0.50596 0.51146 Eigenvalues --- 0.52187 0.52987 0.53515 0.54291 0.55428 Eigenvalues --- 0.58770 0.65150 1.25636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-7.33676086D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.87576675D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003957 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 3.38087 0.00000 0.00000 0.00000 0.00000 3.38087 R2 3.20038 -0.00000 0.00000 -0.00000 -0.00000 3.20038 R3 2.56536 -0.00000 0.00000 0.00000 0.00000 2.56536 R4 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R5 1.83168 -0.00000 0.00000 -0.00000 -0.00000 1.83168 R6 2.68140 -0.00000 0.00000 -0.00000 -0.00000 2.68140 R7 2.57928 0.00000 0.00000 0.00000 0.00000 2.57928 R8 2.50307 -0.00000 0.00000 -0.00000 -0.00000 2.50307 R9 2.57742 0.00000 0.00000 0.00000 0.00000 2.57742 R10 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R11 2.55467 0.00000 0.00000 0.00000 0.00000 2.55467 R12 2.73975 -0.00000 0.00000 -0.00000 -0.00000 2.73975 R13 2.54516 -0.00000 0.00000 0.00000 0.00000 2.54516 R14 2.53667 0.00000 0.00000 -0.00000 -0.00000 2.53667 R15 2.19940 0.00000 0.00000 0.00000 0.00000 2.19940 R16 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R17 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R18 2.94788 -0.00000 0.00000 0.00000 0.00000 2.94788 R19 2.05423 -0.00000 0.00000 -0.00000 -0.00000 2.05423 R20 2.06377 0.00000 0.00000 -0.00000 -0.00000 2.06377 R21 2.96833 0.00000 0.00000 -0.00000 -0.00000 2.96833 R22 2.80823 -0.00000 0.00000 0.00000 0.00000 2.80823 R23 2.64853 -0.00000 0.00000 -0.00000 -0.00000 2.64853 R24 2.64328 0.00000 0.00000 -0.00000 -0.00000 2.64328 R25 2.62671 -0.00000 0.00000 -0.00000 -0.00000 2.62671 R26 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R27 2.64253 0.00000 0.00000 -0.00000 -0.00000 2.64253 R28 2.62392 -0.00000 0.00000 0.00000 0.00000 2.62392 R29 2.05900 -0.00000 0.00000 -0.00000 -0.00000 2.05900 R30 2.59118 -0.00000 0.00000 -0.00000 -0.00000 2.59118 R31 2.61195 -0.00000 0.00000 -0.00000 -0.00000 2.61195 R32 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 R33 2.66233 -0.00000 0.00000 -0.00000 -0.00000 2.66233 R34 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R35 2.78842 0.00000 0.00000 -0.00000 -0.00000 2.78842 R36 2.65561 -0.00000 0.00000 0.00000 0.00000 2.65561 R37 2.65709 -0.00000 0.00000 -0.00000 -0.00000 2.65709 R38 2.62458 0.00000 0.00000 0.00000 0.00000 2.62458 R39 2.04819 -0.00000 0.00000 0.00000 0.00000 2.04819 R40 2.65508 -0.00000 0.00000 0.00000 0.00000 2.65508 R41 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 R42 2.65676 0.00000 0.00000 0.00000 0.00000 2.65676 R43 2.70760 -0.00000 0.00000 -0.00000 -0.00000 2.70760 R44 2.62255 -0.00000 0.00000 0.00000 0.00000 2.62255 R45 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R46 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 A1 1.55060 -0.00000 0.00000 -0.00000 -0.00000 1.55060 A2 1.90958 -0.00000 0.00000 -0.00000 -0.00000 1.90958 A3 1.78924 0.00000 0.00000 0.00000 0.00000 1.78924 A4 1.78548 0.00000 0.00000 -0.00000 -0.00000 1.78548 A5 1.91153 0.00000 0.00000 0.00000 0.00000 1.91153 A6 2.11329 -0.00000 0.00000 -0.00000 -0.00000 2.11329 A7 2.25807 0.00000 0.00000 0.00000 0.00000 2.25807 A8 1.96370 -0.00000 0.00000 -0.00000 -0.00000 1.96369 A9 2.01093 -0.00000 0.00000 -0.00000 -0.00000 2.01093 A10 2.15051 0.00000 0.00000 0.00000 0.00000 2.15051 A11 2.12173 0.00000 0.00000 -0.00000 -0.00000 2.12173 A12 1.92760 -0.00000 0.00000 -0.00000 -0.00000 1.92760 A13 2.21428 0.00000 0.00000 0.00000 0.00000 2.21428 A14 2.14131 0.00000 0.00000 -0.00000 -0.00000 2.14131 A15 1.96616 -0.00000 0.00000 -0.00000 -0.00000 1.96616 A16 1.87670 0.00000 0.00000 -0.00000 -0.00000 1.87670 A17 1.90434 0.00000 0.00000 0.00000 0.00000 1.90434 A18 1.91813 -0.00000 0.00000 -0.00000 -0.00000 1.91813 A19 1.88410 0.00000 0.00000 0.00000 0.00000 1.88410 A20 1.91422 -0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83070 0.00000 0.00000 0.00000 0.00000 1.83070 A22 1.95395 0.00000 0.00000 0.00000 0.00000 1.95395 A23 1.95492 -0.00000 0.00000 -0.00000 -0.00000 1.95492 A24 1.93595 -0.00000 0.00000 -0.00000 -0.00000 1.93595 A25 1.92382 0.00000 0.00000 -0.00000 -0.00000 1.92382 A26 1.86581 0.00000 0.00000 0.00000 0.00000 1.86581 A27 2.09742 0.00000 0.00000 0.00000 0.00000 2.09742 A28 2.12900 -0.00000 0.00000 -0.00000 -0.00000 2.12900 A29 2.05571 -0.00000 0.00000 -0.00000 -0.00000 2.05571 A30 2.07360 0.00000 0.00000 0.00000 0.00000 2.07360 A31 2.13543 -0.00000 0.00000 -0.00000 -0.00000 2.13543 A32 2.07303 0.00000 0.00000 0.00000 0.00000 2.07303 A33 2.06221 0.00000 0.00000 -0.00000 -0.00000 2.06221 A34 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A35 2.13224 -0.00000 0.00000 0.00000 0.00000 2.13224 A36 2.07479 -0.00000 0.00000 -0.00000 -0.00000 2.07479 A37 2.06392 -0.00000 0.00000 -0.00000 -0.00000 2.06392 A38 2.14344 0.00000 0.00000 0.00000 0.00000 2.14344 A39 2.07239 -0.00000 0.00000 -0.00000 -0.00000 2.07239 A40 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 A41 2.08367 -0.00000 0.00000 -0.00000 -0.00000 2.08367 A42 2.15481 0.00000 0.00000 0.00000 0.00000 2.15481 A43 2.23723 -0.00000 0.00000 -0.00000 -0.00000 2.23723 A44 2.03568 0.00000 0.00000 0.00000 0.00000 2.03568 A45 2.01027 0.00000 0.00000 0.00000 0.00000 2.01027 A46 1.96163 0.00000 0.00000 0.00000 0.00000 1.96163 A47 2.19346 -0.00000 0.00000 -0.00000 -0.00000 2.19346 A48 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A49 1.95354 0.00000 0.00000 0.00000 0.00000 1.95354 A50 2.09841 -0.00000 0.00000 0.00000 0.00000 2.09842 A51 2.23121 0.00000 0.00000 -0.00000 -0.00000 2.23121 A52 1.99526 0.00000 0.00000 0.00000 0.00000 1.99526 A53 2.10044 0.00000 0.00000 0.00000 0.00000 2.10044 A54 2.18746 -0.00000 0.00000 -0.00000 -0.00000 2.18746 A55 2.12204 0.00000 0.00000 -0.00000 -0.00000 2.12204 A56 2.08332 -0.00000 0.00000 0.00000 0.00000 2.08332 A57 2.07782 0.00000 0.00000 0.00000 0.00000 2.07783 A58 2.10639 -0.00000 0.00000 -0.00000 -0.00000 2.10639 A59 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A60 2.06845 0.00000 0.00000 0.00000 0.00000 2.06845 A61 2.09066 -0.00000 0.00000 -0.00000 -0.00000 2.09066 A62 2.09814 -0.00000 0.00000 0.00000 0.00000 2.09814 A63 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A64 2.09426 0.00000 0.00000 0.00000 0.00000 2.09426 A65 2.09393 -0.00000 0.00000 -0.00000 -0.00000 2.09393 A66 2.09500 0.00000 0.00000 -0.00000 -0.00000 2.09500 A67 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A68 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A69 2.09935 -0.00000 0.00000 0.00000 0.00000 2.09935 A70 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A71 2.08035 -0.00000 0.00000 0.00000 0.00000 2.08035 A72 2.09577 0.00000 0.00000 0.00000 0.00000 2.09577 A73 3.14192 -0.00000 0.00000 0.00000 0.00000 3.14192 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00679 0.00000 0.00000 0.00000 0.00000 -0.00679 D2 3.08630 -0.00000 0.00000 -0.00000 -0.00000 3.08630 D3 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D4 3.13768 0.00000 0.00000 -0.00001 -0.00001 3.13767 D5 -2.91218 0.00000 0.00000 -0.00000 -0.00000 -2.91219 D6 -0.81134 -0.00000 0.00000 -0.00000 -0.00000 -0.81135 D7 1.28426 -0.00000 0.00000 -0.00000 -0.00000 1.28426 D8 0.00207 0.00000 0.00000 0.00000 0.00000 0.00207 D9 3.13621 0.00000 0.00000 0.00000 0.00000 3.13621 D10 -0.00402 -0.00000 0.00000 -0.00000 -0.00000 -0.00402 D11 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D12 -0.00318 -0.00000 0.00000 -0.00000 -0.00000 -0.00318 D13 -3.12096 -0.00000 0.00000 -0.00000 -0.00000 -3.12096 D14 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D15 -3.13360 0.00000 0.00000 0.00000 0.00000 -3.13360 D16 0.00478 0.00000 0.00000 0.00000 0.00000 0.00478 D17 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 D18 3.11998 0.00000 0.00000 0.00000 0.00000 3.11998 D19 -0.02182 -0.00000 0.00000 0.00000 0.00000 -0.02182 D20 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 D21 -0.32717 0.00000 0.00000 -0.00000 -0.00000 -0.32717 D22 -2.40219 -0.00000 0.00000 -0.00000 -0.00000 -2.40219 D23 -1.32370 -0.00000 0.00000 -0.00000 -0.00000 -1.32371 D24 2.84346 0.00000 0.00000 -0.00000 -0.00000 2.84346 D25 0.76844 0.00000 0.00000 -0.00000 -0.00000 0.76844 D26 0.01025 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-3.13756 D63 -3.11544 0.00000 0.00000 0.00000 0.00000 -3.11544 D64 0.07357 0.00000 0.00000 -0.00000 -0.00000 0.07357 D65 0.07352 0.00000 0.00000 -0.00000 -0.00000 0.07352 D66 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D67 -0.03438 -0.00000 0.00000 0.00000 0.00000 -0.03438 D68 3.05751 0.00000 0.00000 0.00000 0.00000 3.05751 D69 3.07036 0.00000 0.00000 0.00000 0.00000 3.07036 D70 -0.03133 -0.00000 0.00000 0.00000 0.00000 -0.03133 D71 0.06493 0.00000 0.00000 -0.00000 -0.00000 0.06493 D72 -3.12947 -0.00000 0.00000 -0.00001 -0.00001 -3.12947 D73 -3.07522 0.00000 0.00000 -0.00000 -0.00000 -3.07522 D74 0.01356 -0.00000 0.00000 -0.00000 -0.00000 0.01356 D75 0.00380 0.00000 0.00000 0.00000 0.00000 0.00381 D76 3.13674 0.00000 0.00000 0.00000 0.00000 3.13674 D77 -3.13168 -0.00000 0.00000 0.00001 0.00001 -3.13167 D78 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D79 -3.09314 0.00000 0.00000 0.00006 0.00006 -3.09308 D80 0.04861 0.00000 0.00000 0.00006 0.00006 0.04867 D81 0.05759 0.00000 0.00000 0.00007 0.00007 0.05766 D82 -3.08385 0.00000 0.00000 0.00006 0.00006 -3.08378 D83 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13942 D84 0.00629 0.00000 0.00000 0.00001 0.00001 0.00630 D85 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13546 0.00000 0.00000 0.00001 0.00001 -3.13545 D87 3.13957 -0.00000 0.00000 -0.00000 -0.00000 3.13957 D88 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D89 -0.00187 -0.00000 0.00000 -0.00000 -0.00000 -0.00187 D90 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D91 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D92 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D93 3.13690 -0.00000 0.00000 -0.00001 -0.00001 3.13689 D94 -0.00335 -0.00000 0.00000 -0.00000 -0.00000 -0.00335 D95 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D96 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D99 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D100 -3.14107 -0.00000 0.00000 0.00000 0.00000 -3.14107 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.14073 0.00000 0.00000 0.00000 0.00000 -3.14073 D106 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-4.755147D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176879 5.333947 7.729716 2 9 0 -0.350497 7.448541 1.367915 3 9 0 2.902447 10.173571 4.808663 4 8 0 2.671181 5.922598 5.014290 5 1 0 1.722939 5.726715 4.969836 6 7 0 5.256293 6.050375 1.667020 7 7 0 4.960328 8.130614 2.527996 8 7 0 4.756942 7.180624 3.485287 9 7 0 1.853770 7.720684 8.754305 10 7 0 -0.051489 9.152088 15.999189 11 6 0 5.255752 7.400071 1.463883 12 6 0 4.935168 5.952817 2.948362 13 6 0 4.377389 7.547832 4.835495 14 6 0 2.858716 7.325537 5.114172 15 6 0 1.977445 8.111036 4.077984 16 6 0 1.169531 7.414286 3.169064 17 6 0 0.428367 8.136711 2.241233 18 6 0 0.421227 9.534902 2.220245 19 6 0 1.247328 10.222949 3.098957 20 6 0 2.010624 9.506265 3.984345 21 6 0 2.502938 7.840379 6.462026 22 6 0 2.170135 7.117725 7.592266 23 6 0 1.760345 5.492571 9.363582 24 6 0 1.630388 6.842629 9.744769 25 6 0 1.271555 7.317343 11.095023 26 6 0 1.088464 6.424433 12.164611 27 6 0 0.748320 6.891509 13.427582 28 6 0 0.585681 8.270614 13.641283 29 6 0 0.768272 9.172796 12.578612 30 6 0 1.107895 8.695539 11.320495 31 6 0 0.234203 8.756808 14.942436 32 1 0 5.485007 7.855729 0.510227 33 1 0 4.821768 5.044162 3.520422 34 1 0 1.137889 6.332766 3.132974 35 1 0 -0.268727 10.037058 1.542765 36 1 0 2.502321 8.917308 6.586354 37 1 0 1.621842 4.613966 9.977628 38 1 0 1.213039 5.356988 12.023957 39 1 0 0.609580 6.195982 14.247298 40 1 0 0.643109 10.236864 12.744244 41 1 0 1.249134 9.385953 10.497872 42 1 0 4.629144 8.596401 4.972614 43 1 0 4.942359 6.938311 5.544000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164611 0.000000 3 F 5.699206 5.463166 0.000000 4 O 2.822123 4.975449 4.262222 0.000000 5 H 2.824405 4.498629 4.603448 0.969282 0.000000 6 N 6.837568 5.786227 5.693088 4.231234 4.847466 7 N 6.528922 5.478675 3.689171 4.036977 4.714021 8 N 5.299257 5.535430 3.761410 2.875914 3.677351 9 N 2.617383 7.713081 4.762822 4.229537 4.279630 10 N 9.376994 14.733149 11.618823 11.769051 11.684538 11 C 7.280727 5.607279 4.941447 4.633392 5.250961 12 C 5.554503 5.716052 5.040579 3.065062 3.802090 13 C 4.256764 5.864032 3.011756 2.363154 3.221896 14 C 3.357440 4.934432 2.864707 1.418937 1.966482 15 C 4.592074 3.633551 2.375620 2.479354 2.558351 16 C 5.112935 2.357074 3.647592 2.808014 2.529216 17 C 6.405952 1.357532 4.106283 4.197899 3.863842 18 C 7.147349 2.382210 3.642013 5.090945 4.874114 19 C 6.797817 3.639628 2.380115 4.918218 4.893108 20 C 5.609249 4.081033 1.385693 3.786792 3.916497 21 C 2.827641 5.851974 2.887386 2.408761 2.702333 22 C 1.789078 6.723509 4.197966 2.885366 3.002005 23 C 1.693571 8.497775 6.630493 4.464402 4.400140 24 C 2.575890 8.629179 6.089208 4.930227 4.904469 25 C 4.009834 9.862297 7.094799 6.393714 6.344428 26 C 4.694901 10.940204 8.453197 7.340566 7.256318 27 C 6.077208 12.122428 9.470901 8.684450 8.593026 28 C 6.789886 12.336442 9.327584 9.180823 9.108171 29 C 6.342927 11.397562 8.119628 8.450078 8.407160 30 C 5.033559 10.135865 6.914402 7.064084 7.037262 31 C 8.216648 13.649948 10.574503 10.608473 10.528559 32 H 8.332113 5.912236 5.524361 5.651654 6.210794 33 H 4.979716 6.096446 5.626206 2.761941 3.488470 34 H 4.817382 2.564310 4.546799 2.461417 2.020802 35 H 8.147307 2.595704 4.554237 6.133786 5.855818 36 H 3.775402 6.126007 2.213252 3.386471 3.660662 37 H 2.424778 9.276427 7.698529 5.239118 5.130927 38 H 4.401139 10.971348 8.838215 7.182028 7.082184 39 H 6.758581 12.975715 10.496013 9.464322 9.355805 40 H 7.178895 11.755121 8.251186 9.081749 9.052563 41 H 4.994211 9.469346 5.976696 6.639783 6.646329 42 H 4.925324 6.253660 2.344318 3.314299 4.084254 43 H 3.872883 6.761239 3.894723 2.543721 3.487448 6 7 8 9 10 6 N 0.000000 7 N 2.270742 0.000000 8 N 2.198387 1.363910 0.000000 9 N 8.037207 6.970342 6.040085 0.000000 10 N 15.595007 14.409537 13.550109 7.626748 0.000000 11 C 1.364897 1.324125 2.093571 8.051492 15.572781 12 C 1.324566 2.218139 1.351874 6.806566 14.332696 13 C 3.613043 2.450306 1.449815 4.664290 12.116793 14 C 4.388310 3.428298 2.505499 3.796924 11.414429 15 C 4.561788 3.361612 2.990411 4.694215 12.137360 16 C 4.562675 3.910784 3.608893 5.635333 13.004728 17 C 5.290688 4.541028 4.604165 6.680192 13.803718 18 C 5.985469 4.761320 5.093268 6.930910 13.792365 19 C 5.960923 4.300026 4.660727 6.213860 13.009599 20 C 5.277076 3.565687 3.633171 5.095628 12.195664 21 C 5.811811 4.647536 3.791673 2.385433 9.960079 22 C 6.765511 5.870089 4.854153 1.346841 8.930320 23 C 8.471709 7.995273 6.810541 2.311802 7.791412 24 C 8.889594 8.051659 7.005048 1.342348 6.876052 25 C 10.313612 9.362820 8.371064 2.445531 5.400702 26 C 11.300890 10.524577 9.453054 3.727753 4.841859 27 C 12.623001 11.750633 10.723893 4.873302 3.516117 28 C 13.043276 11.944132 11.033212 5.078684 2.596672 29 C 12.204699 10.939577 10.127527 4.232288 3.517498 30 C 10.834928 9.616049 8.775021 2.844644 4.841776 31 C 14.449319 13.298372 12.417963 6.479932 1.163870 32 H 2.156335 2.102913 3.136371 9.009381 16.499736 33 H 2.153224 3.245041 2.137734 6.585310 14.012256 34 H 4.380641 4.267236 3.733703 5.834223 13.225078 35 H 6.814318 5.652277 6.098357 7.866187 14.485116 36 H 6.324833 4.809465 4.209039 2.559793 9.755949 37 H 9.183611 8.888718 7.652913 3.346940 7.723587 38 H 11.139786 10.578679 9.423046 4.085122 5.639529 39 H 13.411806 12.649658 11.575450 5.834869 3.499243 40 H 12.708778 11.289216 10.582652 4.869957 3.500553 41 H 10.255113 8.880752 8.145216 2.485706 5.657809 42 H 4.219302 2.510537 2.057401 4.771873 11.991767 43 H 3.989731 3.243175 2.081200 4.523003 11.796200 11 12 13 14 15 11 C 0.000000 12 C 2.097855 0.000000 13 C 3.487280 2.533073 0.000000 14 C 4.367601 3.299506 1.559949 0.000000 15 C 4.252798 3.831719 2.578905 1.570775 0.000000 16 C 4.427758 4.045320 3.617344 2.577725 1.401542 17 C 4.944750 5.057734 4.761486 3.849465 2.402906 18 C 5.338746 5.808368 5.141906 4.381491 2.810766 19 C 5.168130 5.644188 4.468679 3.879775 2.439619 20 C 4.617319 4.717331 3.187709 2.598335 1.398761 21 C 5.723049 4.671666 2.498950 1.486052 2.456227 22 C 6.867156 5.528857 3.557632 2.580365 3.657045 23 C 8.846563 7.172613 5.619305 4.756435 5.902630 24 C 9.056880 7.609500 5.669594 4.815021 5.817367 25 C 10.423029 9.036154 6.991497 6.187870 7.096976 26 C 11.524918 9.997939 8.111411 7.324921 8.308336 27 C 12.794752 11.323643 9.350127 8.588070 9.508574 28 C 13.071208 11.774073 9.614644 8.875331 9.665359 29 C 12.116816 10.976019 8.696097 7.968701 8.651596 30 C 10.771989 9.605371 7.352690 6.592475 7.317905 31 C 14.447425 13.184053 10.989899 10.272847 11.022352 32 H 1.081500 3.141321 4.475440 5.326801 5.009697 33 H 3.157214 1.079707 2.862735 3.405625 4.219806 34 H 4.569661 3.820703 3.856076 2.805706 2.181775 35 H 6.122074 6.762932 6.214878 5.467010 3.896433 36 H 6.010250 5.286013 2.908067 2.197288 2.686539 37 H 9.667034 7.885508 6.530095 5.704006 6.867442 38 H 11.490556 9.827293 8.153950 7.370792 8.444382 39 H 13.654760 12.101067 10.227704 9.473569 10.438077 40 H 12.512810 11.521030 9.150085 8.461841 9.022398 41 H 10.080163 9.075702 6.725116 5.985007 6.585653 42 H 3.759659 3.343618 1.087051 2.183930 2.840325 43 H 4.118105 2.776434 1.092102 2.162467 3.509302 16 17 18 19 20 16 C 0.000000 17 C 1.389998 0.000000 18 C 2.440743 1.398366 0.000000 19 C 2.810614 2.399745 1.388520 0.000000 20 C 2.397602 2.723537 2.374669 1.371192 0.000000 21 C 3.578145 4.712404 5.019724 4.308529 3.025962 22 C 4.544653 5.718885 6.144919 5.539297 4.329857 23 C 6.512611 7.713203 8.316306 7.866714 6.716291 24 C 6.616576 7.708603 8.082628 7.465930 6.357831 25 C 7.927209 8.931514 9.187073 8.507656 7.476586 26 C 9.050207 10.091633 10.440816 9.830566 8.790040 27 C 10.280463 11.259988 11.519502 10.864069 9.879529 28 C 10.523381 11.401922 11.491979 10.741975 9.839398 29 C 9.580864 10.394730 10.370503 9.549668 8.689997 30 C 8.251741 9.121790 9.164638 8.363379 7.435811 31 C 11.886526 12.717814 12.747336 11.976810 11.126415 32 H 5.087988 5.352097 5.602290 5.501198 5.183156 33 H 4.368040 5.522876 6.420434 6.306670 5.294159 34 H 1.082585 2.133740 3.405929 3.891871 3.399647 35 H 3.404757 2.141289 1.089577 2.180531 3.382085 36 H 3.963997 4.877571 4.875991 3.929586 2.712764 37 H 7.375834 8.584051 9.264668 8.883527 7.746301 38 H 9.090847 10.200210 10.686192 10.165352 9.082291 39 H 11.159081 12.163260 12.483344 11.870497 10.874241 40 H 9.996406 10.713077 10.549718 9.664204 8.896050 41 H 7.589811 8.390850 8.320260 7.446107 6.558992 42 H 4.076654 5.031728 5.114967 4.194392 2.942988 43 H 4.483425 5.720189 6.183063 5.515463 4.197854 21 22 23 24 25 21 C 0.000000 22 C 1.382183 0.000000 23 C 3.805611 2.438568 0.000000 24 C 3.540234 2.236129 1.408846 0.000000 25 C 4.822296 3.621685 2.562537 1.475568 0.000000 26 C 6.043601 4.749421 3.027466 2.514797 1.405286 27 C 7.245552 6.010295 4.415577 3.787288 2.428156 28 C 7.443300 6.358479 5.234127 4.279413 2.804031 29 C 6.495924 5.572449 4.986450 3.768765 2.428381 30 C 5.126613 4.185396 3.809750 2.487807 1.406074 31 C 8.826345 7.775566 6.641383 5.712194 4.236832 32 H 6.657092 7.854190 9.891386 10.057894 11.405304 33 H 4.674274 5.283061 6.611800 7.222319 8.668676 34 H 3.901133 4.644026 6.317741 6.649687 8.023807 35 H 6.058602 7.146120 9.270096 9.004660 10.050620 36 H 1.084082 2.088230 4.471280 3.878163 4.939916 37 H 4.852374 3.501341 1.080825 2.240811 2.946103 38 H 6.226247 4.863755 2.719471 2.752455 2.170101 39 H 8.179200 6.897420 5.066531 4.661864 3.410645 40 H 6.976272 6.213189 5.931729 4.635990 3.411521 41 H 4.499876 3.799427 4.087343 2.679742 2.153192 42 H 2.703825 3.885329 6.094617 5.902687 7.098823 43 H 2.758129 3.451494 5.177314 5.350212 6.665758 26 27 28 29 30 26 C 0.000000 27 C 1.388869 0.000000 28 C 2.416969 1.405009 0.000000 29 C 2.797753 2.434219 1.405896 0.000000 30 C 2.422980 2.797076 2.416470 1.387796 0.000000 31 C 3.726400 2.457324 1.432802 2.458850 3.726332 32 H 12.538056 13.792171 14.021418 13.024138 11.693001 33 H 9.516549 10.870027 11.436182 10.748360 9.379048 34 H 9.032237 10.317117 10.699754 9.870281 8.521683 35 H 11.301179 12.336035 12.256610 11.118104 9.964877 36 H 6.271393 7.347298 7.339192 6.243345 4.940212 37 H 2.888802 4.225214 5.278928 5.317578 4.327432 38 H 1.083855 2.130935 3.390950 3.881476 3.413479 39 H 2.149211 1.083947 2.161464 3.416303 3.881016 40 H 3.881875 3.416053 2.161970 1.084131 2.149133 41 H 3.402122 3.880240 3.400762 2.146192 1.083203 42 H 8.305340 9.458009 9.570870 8.549255 7.259794 43 H 7.677830 8.929895 9.290946 8.479487 7.152542 31 32 33 34 35 31 C 0.000000 32 H 15.384133 0.000000 33 H 12.856590 4.172058 0.000000 34 H 12.089500 5.300534 3.921936 0.000000 35 H 13.470084 6.239374 7.399546 4.269557 0.000000 36 H 8.659921 6.851473 5.457200 4.524088 5.862623 37 H 6.613472 10.726824 7.219425 7.073738 10.204465 38 H 4.586330 12.532334 9.242883 8.944684 11.573854 39 H 2.679917 14.670777 11.581671 11.127714 13.301521 40 H 2.681384 13.371049 11.379993 10.385726 11.240308 41 H 4.602180 10.956152 8.961008 7.973459 9.106140 42 H 10.896724 4.603694 3.842443 4.549416 6.150488 43 H 10.667909 5.145385 2.774384 4.544637 7.264127 36 37 38 39 40 36 H 0.000000 37 H 5.549300 0.000000 38 H 6.626134 2.215099 0.000000 39 H 8.347344 4.664497 2.451799 0.000000 40 H 6.566392 6.342639 4.965564 4.311499 0.000000 41 H 4.134015 4.814709 4.308456 4.964186 2.477399 42 H 2.688961 7.067801 8.478503 10.389354 8.886947 43 H 3.310093 6.007119 7.641876 9.750458 9.011522 41 42 43 41 H 0.000000 42 H 6.525055 0.000000 43 H 6.646181 1.781529 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): 0.3099572 0.0578092 0.0546221 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 2787.7186688492 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67606.chk" B after Tr= -0.000054 0.000030 -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= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 46. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2871 1381. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 46. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2928 230. Error on total polarization charges = 0.01037 SCF Done: E(RB3LYP) = -1754.75193615 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 -0.000001063 -0.000000152 -0.000000409 2 9 -0.000000624 0.000002257 0.000000223 3 9 0.000001082 0.000000008 0.000000381 4 8 -0.000000977 0.000000082 -0.000000417 5 1 -0.000001138 0.000000557 -0.000000320 6 7 -0.000001398 -0.000000599 -0.000000628 7 7 -0.000000051 -0.000000590 -0.000000140 8 7 -0.000000637 -0.000000680 -0.000000370 9 7 0.000000239 -0.000000172 0.000000030 10 7 0.000001660 -0.000000583 0.000000497 11 6 -0.000000624 -0.000000504 -0.000000315 12 6 -0.000001018 -0.000000600 -0.000000536 13 6 -0.000000317 -0.000000645 -0.000000271 14 6 -0.000000287 0.000000016 -0.000000057 15 6 -0.000000007 0.000000620 0.000000134 16 6 -0.000000433 0.000001173 0.000000089 17 6 -0.000000192 0.000001733 0.000000245 18 6 0.000000519 0.000001701 0.000000511 19 6 0.000000901 0.000001184 0.000000554 20 6 0.000000641 0.000000599 0.000000449 21 6 0.000000088 -0.000000067 -0.000000013 22 6 -0.000000146 -0.000000160 -0.000000040 23 6 -0.000000736 -0.000000252 -0.000000352 24 6 -0.000000116 -0.000000269 -0.000000065 25 6 0.000000270 -0.000000324 0.000000030 26 6 -0.000000057 -0.000000431 -0.000000108 27 6 0.000000278 -0.000000464 0.000000008 28 6 0.000000992 -0.000000464 0.000000291 29 6 0.000001351 -0.000000378 0.000000455 30 6 0.000000982 -0.000000292 0.000000307 31 6 0.000001378 -0.000000538 0.000000385 32 1 -0.000000501 -0.000000462 -0.000000289 33 1 -0.000001585 -0.000000691 -0.000000721 34 1 -0.000000999 0.000001191 -0.000000134 35 1 0.000000664 0.000002186 0.000000696 36 1 0.000000620 -0.000000108 0.000000217 37 1 -0.000001168 -0.000000306 -0.000000495 38 1 -0.000000609 -0.000000485 -0.000000318 39 1 0.000000029 -0.000000589 -0.000000106 40 1 0.000001884 -0.000000321 0.000000637 41 1 0.000001245 -0.000000208 0.000000420 42 1 0.000000327 -0.000000852 -0.000000068 43 1 -0.000000467 -0.000001126 -0.000000389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002257 RMS 0.000000714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000022 Search for a local minimum. Step number 32 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 DE= 4.05D-11 DEPred=-4.76D-12 R=-8.51D+00 Trust test=-8.51D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00035 0.00298 0.00336 0.00655 0.00918 Eigenvalues --- 0.01201 0.01466 0.01500 0.01604 0.01734 Eigenvalues --- 0.01757 0.01789 0.01953 0.01991 0.02016 Eigenvalues --- 0.02019 0.02083 0.02087 0.02090 0.02128 Eigenvalues --- 0.02130 0.02151 0.02159 0.02166 0.02243 Eigenvalues --- 0.02300 0.02319 0.02408 0.02431 0.02438 Eigenvalues --- 0.02510 0.03809 0.04443 0.04760 0.05167 Eigenvalues --- 0.05478 0.06471 0.06656 0.07142 0.07519 Eigenvalues --- 0.07815 0.08261 0.09415 0.11786 0.12887 Eigenvalues --- 0.14680 0.15312 0.15810 0.15963 0.15984 Eigenvalues --- 0.16001 0.16004 0.16008 0.16056 0.16149 Eigenvalues --- 0.16246 0.17578 0.18822 0.19795 0.22040 Eigenvalues --- 0.22460 0.22914 0.23090 0.23396 0.23784 Eigenvalues --- 0.23959 0.24147 0.24232 0.24666 0.24990 Eigenvalues --- 0.25018 0.25127 0.25335 0.25734 0.25842 Eigenvalues --- 0.26619 0.28283 0.31191 0.33223 0.33793 Eigenvalues --- 0.34440 0.34658 0.35017 0.35038 0.35288 Eigenvalues --- 0.35385 0.35404 0.35487 0.35576 0.35696 Eigenvalues --- 0.35937 0.35989 0.36345 0.36591 0.38517 Eigenvalues --- 0.39214 0.39643 0.40470 0.41325 0.41908 Eigenvalues --- 0.42358 0.42487 0.44188 0.44800 0.44946 Eigenvalues --- 0.45661 0.45935 0.46121 0.46239 0.47770 Eigenvalues --- 0.48317 0.49339 0.50486 0.50594 0.51129 Eigenvalues --- 0.52243 0.52971 0.53497 0.54286 0.55492 Eigenvalues --- 0.58781 0.65204 1.25647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.00855833D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34917 0.65083 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002654 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 3.38087 -0.00000 -0.00000 -0.00000 -0.00000 3.38087 R2 3.20038 -0.00000 0.00000 -0.00000 0.00000 3.20038 R3 2.56536 0.00000 -0.00000 -0.00000 -0.00000 2.56536 R4 2.61858 -0.00000 -0.00000 0.00000 -0.00000 2.61858 R5 1.83168 0.00000 0.00000 -0.00000 0.00000 1.83168 R6 2.68140 0.00000 0.00000 -0.00000 -0.00000 2.68140 R7 2.57928 0.00000 -0.00000 0.00000 0.00000 2.57928 R8 2.50307 -0.00000 0.00000 -0.00000 0.00000 2.50307 R9 2.57742 -0.00000 -0.00000 0.00000 -0.00000 2.57742 R10 2.50223 0.00000 0.00000 -0.00000 0.00000 2.50223 R11 2.55467 -0.00000 -0.00000 0.00000 -0.00000 2.55467 R12 2.73975 0.00000 0.00000 -0.00000 0.00000 2.73975 R13 2.54516 -0.00000 -0.00000 -0.00000 -0.00000 2.54516 R14 2.53667 0.00000 0.00000 0.00000 0.00000 2.53667 R15 2.19940 -0.00000 -0.00000 0.00000 0.00000 2.19940 R16 2.04374 0.00000 0.00000 -0.00000 0.00000 2.04374 R17 2.04035 0.00000 0.00000 -0.00000 0.00000 2.04035 R18 2.94788 -0.00000 -0.00000 -0.00000 -0.00000 2.94788 R19 2.05423 0.00000 0.00000 -0.00000 0.00000 2.05423 R20 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 R21 2.96833 -0.00000 0.00000 0.00000 0.00000 2.96833 R22 2.80823 0.00000 -0.00000 -0.00000 -0.00000 2.80823 R23 2.64853 0.00000 0.00000 -0.00000 0.00000 2.64853 R24 2.64328 -0.00000 0.00000 -0.00000 0.00000 2.64328 R25 2.62671 0.00000 0.00000 -0.00000 -0.00000 2.62671 R26 2.04579 0.00000 0.00000 -0.00000 0.00000 2.04579 R27 2.64253 -0.00000 0.00000 0.00000 0.00000 2.64253 R28 2.62392 0.00000 -0.00000 -0.00000 -0.00000 2.62392 R29 2.05900 0.00000 0.00000 -0.00000 0.00000 2.05900 R30 2.59118 0.00000 0.00000 -0.00000 0.00000 2.59118 R31 2.61195 0.00000 0.00000 0.00000 0.00000 2.61195 R32 2.04862 0.00000 0.00000 -0.00000 0.00000 2.04862 R33 2.66233 0.00000 0.00000 -0.00000 0.00000 2.66233 R34 2.04246 0.00000 0.00000 -0.00000 0.00000 2.04246 R35 2.78842 0.00000 0.00000 0.00000 0.00000 2.78842 R36 2.65561 -0.00000 -0.00000 -0.00000 -0.00000 2.65561 R37 2.65709 -0.00000 0.00000 0.00000 0.00000 2.65709 R38 2.62458 0.00000 -0.00000 0.00000 -0.00000 2.62458 R39 2.04819 0.00000 -0.00000 -0.00000 -0.00000 2.04819 R40 2.65508 -0.00000 -0.00000 -0.00000 -0.00000 2.65508 R41 2.04836 0.00000 0.00000 -0.00000 0.00000 2.04836 R42 2.65676 -0.00000 -0.00000 0.00000 -0.00000 2.65676 R43 2.70760 -0.00000 0.00000 -0.00000 -0.00000 2.70760 R44 2.62255 0.00000 -0.00000 -0.00000 -0.00000 2.62255 R45 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R46 2.04696 0.00000 -0.00000 -0.00000 -0.00000 2.04696 A1 1.55060 0.00000 0.00000 0.00000 0.00000 1.55060 A2 1.90958 0.00000 0.00000 0.00000 0.00000 1.90958 A3 1.78924 -0.00000 -0.00000 0.00000 -0.00000 1.78924 A4 1.78548 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0.00000 0.00000 0.00000 0.00000 -0.00335 D95 -0.00086 0.00000 0.00000 -0.00000 0.00000 -0.00086 D96 3.14109 0.00000 -0.00000 -0.00000 -0.00000 3.14109 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D99 0.00100 0.00000 -0.00000 -0.00000 -0.00000 0.00100 D100 -3.14107 0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D101 -3.14095 0.00000 0.00000 -0.00000 0.00000 -3.14095 D102 0.00016 0.00000 0.00000 0.00000 0.00000 0.00017 D103 0.00038 -0.00000 -0.00000 0.00000 -0.00000 0.00038 D104 3.14082 -0.00000 -0.00000 0.00000 -0.00000 3.14082 D105 -3.14073 -0.00000 -0.00000 0.00000 -0.00000 -3.14073 D106 -0.00028 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 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=-8.119482D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176897 5.333947 7.729719 2 9 0 -0.350506 7.448524 1.367929 3 9 0 2.902439 10.173572 4.808661 4 8 0 2.671196 5.922598 5.014291 5 1 0 1.722955 5.726710 4.969840 6 7 0 5.256294 6.050383 1.667015 7 7 0 4.960322 8.130622 2.527988 8 7 0 4.756945 7.180633 3.485281 9 7 0 1.853776 7.720682 8.754306 10 7 0 -0.051503 9.152093 15.999183 11 6 0 5.255745 7.400078 1.463875 12 6 0 4.935175 5.952826 2.948358 13 6 0 4.377394 7.547841 4.835490 14 6 0 2.858724 7.325537 5.114172 15 6 0 1.977444 8.111032 4.077987 16 6 0 1.169530 7.414278 3.169071 17 6 0 0.428358 8.136699 2.241243 18 6 0 0.421210 9.534889 2.220255 19 6 0 1.247312 10.222940 3.098963 20 6 0 2.010615 9.506261 3.984348 21 6 0 2.502946 7.840379 6.462027 22 6 0 2.170146 7.117724 7.592268 23 6 0 1.760360 5.492570 9.363585 24 6 0 1.630395 6.842627 9.744770 25 6 0 1.271557 7.317343 11.095023 26 6 0 1.088418 6.424430 12.164600 27 6 0 0.748270 6.891507 13.427570 28 6 0 0.585675 8.270616 13.641280 29 6 0 0.768313 9.172801 12.578618 30 6 0 1.107940 8.695542 11.320503 31 6 0 0.234192 8.756812 14.942431 32 1 0 5.484994 7.855736 0.510217 33 1 0 4.821783 5.044171 3.520421 34 1 0 1.137893 6.332757 3.132982 35 1 0 -0.268750 10.037042 1.542778 36 1 0 2.502325 8.917308 6.586355 37 1 0 1.621863 4.613964 9.977631 38 1 0 1.212955 5.356981 12.023939 39 1 0 0.609492 6.195978 14.247278 40 1 0 0.643184 10.236872 12.744257 41 1 0 1.249215 9.385958 10.497888 42 1 0 4.629144 8.596411 4.972607 43 1 0 4.942370 6.938324 5.543994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164606 0.000000 3 F 5.699207 5.463166 0.000000 4 O 2.822125 4.975449 4.262222 0.000000 5 H 2.824404 4.498627 4.603449 0.969282 0.000000 6 N 6.837569 5.786230 5.693089 4.231232 4.847464 7 N 6.528924 5.478676 3.689173 4.036976 4.714019 8 N 5.299259 5.535432 3.761411 2.875913 3.677350 9 N 2.617382 7.713073 4.762822 4.229537 4.279628 10 N 9.376995 14.733131 11.618819 11.769051 11.684535 11 C 7.280728 5.607282 4.941449 4.633390 5.250958 12 C 5.554505 5.716056 5.040580 3.065061 3.802089 13 C 4.256768 5.864033 3.011756 2.363154 3.221896 14 C 3.357440 4.934432 2.864707 1.418937 1.966482 15 C 4.592072 3.633551 2.375620 2.479354 2.558350 16 C 5.112932 2.357074 3.647592 2.808014 2.529215 17 C 6.405948 1.357532 4.106283 4.197899 3.863841 18 C 7.147345 2.382210 3.642013 5.090945 4.874113 19 C 6.797815 3.639628 2.380115 4.918218 4.893108 20 C 5.609247 4.081033 1.385693 3.786792 3.916497 21 C 2.827641 5.851972 2.887387 2.408761 2.702333 22 C 1.789078 6.723505 4.197966 2.885366 3.002004 23 C 1.693571 8.497766 6.630494 4.464403 4.400138 24 C 2.575891 8.629168 6.089208 4.930228 4.904467 25 C 4.009834 9.862285 7.094798 6.393715 6.344426 26 C 4.694902 10.940173 8.453199 7.340567 7.256309 27 C 6.077210 12.122398 9.470901 8.684451 8.593018 28 C 6.789887 12.336426 9.327582 9.180823 9.108168 29 C 6.342928 11.397563 8.119622 8.450078 8.407163 30 C 5.033559 10.135869 6.914396 7.064084 7.037267 31 C 8.216649 13.649930 10.574499 10.608473 10.528556 32 H 8.332114 5.912238 5.524362 5.651652 6.210791 33 H 4.979717 6.096451 5.626206 2.761940 3.488469 34 H 4.817379 2.564310 4.546799 2.461416 2.020801 35 H 8.147302 2.595704 4.554237 6.133786 5.855817 36 H 3.775402 6.126006 2.213252 3.386471 3.660663 37 H 2.424778 9.276419 7.698530 5.239118 5.130925 38 H 4.401141 10.971305 8.838220 7.182030 7.082169 39 H 6.758582 12.975674 10.496015 9.464322 9.355793 40 H 7.178896 11.755133 8.251177 9.081749 9.052570 41 H 4.994211 9.469367 5.976687 6.639783 6.646340 42 H 4.925328 6.253660 2.344317 3.314299 4.084254 43 H 3.872888 6.761240 3.894722 2.543721 3.487448 6 7 8 9 10 6 N 0.000000 7 N 2.270742 0.000000 8 N 2.198387 1.363910 0.000000 9 N 8.037208 6.970344 6.040088 0.000000 10 N 15.595010 14.409541 13.550113 7.626747 0.000000 11 C 1.364897 1.324125 2.093571 8.051494 15.572784 12 C 1.324566 2.218139 1.351874 6.806568 14.332700 13 C 3.613043 2.450307 1.449815 4.664294 12.116798 14 C 4.388309 3.428297 2.505499 3.796924 11.414429 15 C 4.561789 3.361612 2.990412 4.694211 12.137353 16 C 4.562677 3.910785 3.608895 5.635327 13.004718 17 C 5.290691 4.541030 4.604167 6.680185 13.803702 18 C 5.985473 4.761323 5.093271 6.930902 13.792347 19 C 5.960927 4.300029 4.660730 6.213855 13.009585 20 C 5.277079 3.565689 3.633172 5.095624 12.195655 21 C 5.811811 4.647536 3.791674 2.385433 9.960078 22 C 6.765511 5.870091 4.854155 1.346841 8.930319 23 C 8.471711 7.995277 6.810545 2.311802 7.791413 24 C 8.889596 8.051663 7.005052 1.342348 6.876052 25 C 10.313615 9.362825 8.371068 2.445530 5.400702 26 C 11.300902 10.524591 9.453068 3.727754 4.841859 27 C 12.623012 11.750645 10.723907 4.873302 3.516117 28 C 13.043279 11.944136 11.033216 5.078683 2.596672 29 C 12.204694 10.939572 10.127522 4.232286 3.517498 30 C 10.834922 9.616043 8.775015 2.844642 4.841776 31 C 14.449323 13.298376 12.417967 6.479931 1.163870 32 H 2.156335 2.102913 3.136371 9.009383 16.499739 33 H 2.153224 3.245041 2.137734 6.585312 14.012260 34 H 4.380642 4.267235 3.733704 5.834218 13.225068 35 H 6.814323 5.652280 6.098360 7.866179 14.485094 36 H 6.324833 4.809466 4.209039 2.559793 9.755946 37 H 9.183612 8.888721 7.652917 3.346940 7.723591 38 H 11.139806 10.578701 9.423070 4.085124 5.639529 39 H 13.411822 12.649676 11.575469 5.834870 3.499243 40 H 12.708767 11.289204 10.582640 4.869955 3.500553 41 H 10.255099 8.880737 8.145200 2.485703 5.657809 42 H 4.219303 2.510537 2.057401 4.771877 11.991773 43 H 3.989731 3.243175 2.081200 4.523007 11.796207 11 12 13 14 15 11 C 0.000000 12 C 2.097855 0.000000 13 C 3.487280 2.533073 0.000000 14 C 4.367601 3.299506 1.559949 0.000000 15 C 4.252798 3.831721 2.578905 1.570775 0.000000 16 C 4.427759 4.045323 3.617344 2.577725 1.401542 17 C 4.944752 5.057738 4.761486 3.849465 2.402906 18 C 5.338750 5.808372 5.141906 4.381491 2.810766 19 C 5.168133 5.644191 4.468679 3.879776 2.439619 20 C 4.617322 4.717333 3.187709 2.598335 1.398761 21 C 5.723049 4.671666 2.498951 1.486052 2.456226 22 C 6.867157 5.528858 3.557635 2.580365 3.657043 23 C 8.846565 7.172616 5.619310 4.756435 5.902627 24 C 9.056883 7.609503 5.669599 4.815021 5.817363 25 C 10.423032 9.036158 6.991502 6.187870 7.096971 26 C 11.524930 9.997953 8.111428 7.324924 8.308327 27 C 12.794763 11.323656 9.350142 8.588072 9.508565 28 C 13.071212 11.774077 9.614649 8.875330 9.665353 29 C 12.116811 10.976014 8.696091 7.968698 8.651594 30 C 10.771983 9.605364 7.352682 6.592472 7.317904 31 C 14.447428 13.184057 10.989904 10.272847 11.022345 32 H 1.081500 3.141321 4.475440 5.326801 5.009697 33 H 3.157214 1.079707 2.862735 3.405625 4.219808 34 H 4.569661 3.820705 3.856077 2.805706 2.181775 35 H 6.122079 6.762937 6.214879 5.467010 3.896433 36 H 6.010250 5.286013 2.908066 2.197288 2.686539 37 H 9.667035 7.885510 6.530099 5.704006 6.867439 38 H 11.490577 9.827316 8.153977 7.370797 8.444370 39 H 13.654776 12.101085 10.227726 9.473572 10.438065 40 H 12.512799 11.521019 9.150072 8.461837 9.022399 41 H 10.080149 9.075687 6.725097 5.985002 6.585657 42 H 3.759660 3.343618 1.087051 2.183930 2.840325 43 H 4.118105 2.776434 1.092102 2.162467 3.509302 16 17 18 19 20 16 C 0.000000 17 C 1.389998 0.000000 18 C 2.440743 1.398366 0.000000 19 C 2.810614 2.399745 1.388520 0.000000 20 C 2.397602 2.723537 2.374669 1.371192 0.000000 21 C 3.578144 4.712402 5.019723 4.308528 3.025962 22 C 4.544650 5.718881 6.144915 5.539294 4.329855 23 C 6.512606 7.713196 8.316299 7.866708 6.716288 24 C 6.616569 7.708594 8.082619 7.465923 6.357827 25 C 7.927200 8.931503 9.187062 8.507646 7.476581 26 C 9.050188 10.091608 10.440791 9.830549 8.790031 27 C 10.280444 11.259962 11.519477 10.864051 9.879518 28 C 10.523371 11.401909 11.491964 10.741963 9.839390 29 C 9.580863 10.394730 10.370500 9.549664 8.689993 30 C 8.251743 9.121792 9.164639 8.363377 7.435808 31 C 11.886515 12.717799 12.747319 11.976797 11.126407 32 H 5.087988 5.352098 5.602293 5.501201 5.183158 33 H 4.368044 5.522880 6.420438 6.306673 5.294161 34 H 1.082585 2.133740 3.405929 3.891871 3.399647 35 H 3.404757 2.141289 1.089577 2.180531 3.382085 36 H 3.963997 4.877570 4.875990 3.929585 2.712763 37 H 7.375828 8.584044 9.264661 8.883522 7.746298 38 H 9.090822 10.200175 10.686159 10.165330 9.082280 39 H 11.159057 12.163227 12.483311 11.870474 10.874228 40 H 9.996412 10.713085 10.549724 9.664205 8.896048 41 H 7.589824 8.390867 8.320275 7.446115 6.558994 42 H 4.076654 5.031728 5.114967 4.194392 2.942987 43 H 4.483426 5.720189 6.183063 5.515463 4.197854 21 22 23 24 25 21 C 0.000000 22 C 1.382183 0.000000 23 C 3.805611 2.438568 0.000000 24 C 3.540234 2.236130 1.408846 0.000000 25 C 4.822296 3.621685 2.562538 1.475568 0.000000 26 C 6.043603 4.749422 3.027467 2.514797 1.405286 27 C 7.245553 6.010296 4.415578 3.787288 2.428156 28 C 7.443299 6.358479 5.234129 4.279414 2.804031 29 C 6.495921 5.572447 4.986451 3.768765 2.428381 30 C 5.126610 4.185395 3.809752 2.487807 1.406074 31 C 8.826344 7.775566 6.641384 5.712194 4.236832 32 H 6.657093 7.854191 9.891388 10.057897 11.405307 33 H 4.674273 5.283061 6.611803 7.222321 8.668680 34 H 3.901132 4.644023 6.317736 6.649681 8.023800 35 H 6.058600 7.146115 9.270088 9.004649 10.050606 36 H 1.084082 2.088230 4.471280 3.878163 4.939915 37 H 4.852374 3.501341 1.080825 2.240812 2.946105 38 H 6.226252 4.863758 2.719471 2.752456 2.170101 39 H 8.179203 6.897421 5.066531 4.661864 3.410645 40 H 6.976268 6.213187 5.931731 4.635990 3.411521 41 H 4.499870 3.799425 4.087344 2.679741 2.153192 42 H 2.703826 3.885332 6.094623 5.902694 7.098830 43 H 2.758129 3.451497 5.177322 5.350220 6.665766 26 27 28 29 30 26 C 0.000000 27 C 1.388869 0.000000 28 C 2.416969 1.405009 0.000000 29 C 2.797753 2.434219 1.405896 0.000000 30 C 2.422980 2.797076 2.416470 1.387796 0.000000 31 C 3.726399 2.457324 1.432802 2.458850 3.726332 32 H 12.538068 13.792182 14.021421 13.024133 11.692996 33 H 9.516562 10.870040 11.436186 10.748355 9.379041 34 H 9.032218 10.317099 10.699746 9.870282 8.521686 35 H 11.301149 12.336004 12.256591 11.118101 9.964878 36 H 6.271394 7.347299 7.339191 6.243340 4.940207 37 H 2.888803 4.225216 5.278931 5.317582 4.327436 38 H 1.083855 2.130934 3.390950 3.881476 3.413479 39 H 2.149211 1.083947 2.161464 3.416302 3.881015 40 H 3.881874 3.416053 2.161970 1.084131 2.149133 41 H 3.402122 3.880240 3.400762 2.146192 1.083202 42 H 8.305360 9.458027 9.570876 8.549248 7.259785 43 H 7.677855 8.929918 9.290954 8.479480 7.152532 31 32 33 34 35 31 C 0.000000 32 H 15.384136 0.000000 33 H 12.856594 4.172058 0.000000 34 H 12.089491 5.300533 3.921940 0.000000 35 H 13.470064 6.239379 7.399551 4.269557 0.000000 36 H 8.659918 6.851474 5.457200 4.524087 5.862621 37 H 6.613475 10.726826 7.219427 7.073732 10.204456 38 H 4.586329 12.532354 9.242907 8.944657 11.573813 39 H 2.679917 14.670792 11.581689 11.127690 13.301481 40 H 2.681384 13.371038 11.379982 10.385733 11.240315 41 H 4.602179 10.956139 8.960994 7.973473 9.106158 42 H 10.896730 4.603694 3.842442 4.549416 6.150488 43 H 10.667917 5.145386 2.774384 4.544638 7.264128 36 37 38 39 40 36 H 0.000000 37 H 5.549300 0.000000 38 H 6.626139 2.215098 0.000000 39 H 8.347346 4.664499 2.451799 0.000000 40 H 6.566385 6.342643 4.965564 4.311499 0.000000 41 H 4.134006 4.814713 4.308456 4.964185 2.477398 42 H 2.688962 7.067807 8.478534 10.389379 8.886931 43 H 3.310092 6.007125 7.641915 9.750490 9.011504 41 42 43 41 H 0.000000 42 H 6.525032 0.000000 43 H 6.646155 1.781529 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): 0.3099568 0.0578092 0.0546222 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 2787.7187130116 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67606.chk" B after Tr= 0.000037 -0.000020 0.000011 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= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 624. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 944 575. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1453. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2003 737. Error on total polarization charges = 0.01037 SCF Done: E(RB3LYP) = -1754.75193615 A.U. after 5 cycles NFock= 5 Conv=0.84D-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 -0.000001041 -0.000000165 -0.000000419 2 9 -0.000000608 0.000002267 0.000000231 3 9 0.000001061 0.000000006 0.000000382 4 8 -0.000000994 0.000000080 -0.000000378 5 1 -0.000001119 0.000000574 -0.000000307 6 7 -0.000001313 -0.000000564 -0.000000614 7 7 -0.000000113 -0.000000580 -0.000000177 8 7 -0.000000584 -0.000000658 -0.000000321 9 7 0.000000244 -0.000000188 0.000000060 10 7 0.000001664 -0.000000583 0.000000501 11 6 -0.000000626 -0.000000514 -0.000000333 12 6 -0.000001131 -0.000000631 -0.000000563 13 6 -0.000000259 -0.000000688 -0.000000226 14 6 -0.000000282 -0.000000025 -0.000000085 15 6 -0.000000016 0.000000640 0.000000124 16 6 -0.000000468 0.000001174 0.000000050 17 6 -0.000000196 0.000001691 0.000000258 18 6 0.000000511 0.000001713 0.000000521 19 6 0.000000940 0.000001144 0.000000596 20 6 0.000000650 0.000000649 0.000000392 21 6 0.000000082 -0.000000081 0.000000004 22 6 -0.000000158 -0.000000124 -0.000000077 23 6 -0.000000779 -0.000000239 -0.000000335 24 6 -0.000000106 -0.000000268 -0.000000072 25 6 0.000000280 -0.000000333 0.000000030 26 6 -0.000000050 -0.000000431 -0.000000119 27 6 0.000000302 -0.000000505 0.000000003 28 6 0.000000999 -0.000000460 0.000000265 29 6 0.000001336 -0.000000355 0.000000420 30 6 0.000000972 -0.000000297 0.000000310 31 6 0.000001358 -0.000000519 0.000000430 32 1 -0.000000498 -0.000000463 -0.000000279 33 1 -0.000001589 -0.000000689 -0.000000722 34 1 -0.000000993 0.000001194 -0.000000133 35 1 0.000000665 0.000002190 0.000000683 36 1 0.000000623 -0.000000104 0.000000213 37 1 -0.000001164 -0.000000299 -0.000000495 38 1 -0.000000594 -0.000000475 -0.000000317 39 1 0.000000037 -0.000000587 -0.000000098 40 1 0.000001873 -0.000000324 0.000000637 41 1 0.000001234 -0.000000209 0.000000419 42 1 0.000000312 -0.000000851 -0.000000064 43 1 -0.000000461 -0.000001115 -0.000000394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002267 RMS 0.000000713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000031 RMS 0.000000010 Search for a local minimum. Step number 33 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 33 DE= -5.14D-11 DEPred=-8.12D-12 R= 6.33D+00 Trust test= 6.33D+00 RLast= 8.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00039 0.00287 0.00341 0.00660 0.00916 Eigenvalues --- 0.01201 0.01466 0.01501 0.01603 0.01734 Eigenvalues --- 0.01757 0.01791 0.01952 0.01988 0.02016 Eigenvalues --- 0.02019 0.02083 0.02085 0.02088 0.02128 Eigenvalues --- 0.02130 0.02150 0.02159 0.02166 0.02243 Eigenvalues --- 0.02308 0.02320 0.02408 0.02428 0.02439 Eigenvalues --- 0.02512 0.03803 0.04462 0.04746 0.05178 Eigenvalues --- 0.05473 0.06468 0.06636 0.07133 0.07488 Eigenvalues --- 0.07806 0.08260 0.09412 0.11688 0.12881 Eigenvalues --- 0.14553 0.15289 0.15806 0.15962 0.15984 Eigenvalues --- 0.16001 0.16004 0.16008 0.16056 0.16142 Eigenvalues --- 0.16246 0.17570 0.18792 0.19688 0.22039 Eigenvalues --- 0.22462 0.22915 0.23087 0.23371 0.23786 Eigenvalues --- 0.23963 0.24149 0.24242 0.24658 0.24992 Eigenvalues --- 0.25019 0.25112 0.25336 0.25745 0.25864 Eigenvalues --- 0.26618 0.28302 0.31197 0.33225 0.33866 Eigenvalues --- 0.34434 0.34639 0.34979 0.35038 0.35286 Eigenvalues --- 0.35385 0.35404 0.35483 0.35574 0.35691 Eigenvalues --- 0.35941 0.35993 0.36299 0.36526 0.38514 Eigenvalues --- 0.39238 0.39638 0.40422 0.41339 0.41908 Eigenvalues --- 0.42313 0.42477 0.44177 0.44811 0.44943 Eigenvalues --- 0.45656 0.45937 0.46121 0.46223 0.47747 Eigenvalues --- 0.48283 0.49322 0.50468 0.50607 0.51108 Eigenvalues --- 0.52193 0.52961 0.53488 0.54288 0.55514 Eigenvalues --- 0.58782 0.65280 1.25628 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.93488488D-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: 0.69204 0.30796 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000939 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 3.38087 0.00000 0.00000 0.00000 0.00000 3.38087 R2 3.20038 0.00000 -0.00000 0.00000 -0.00000 3.20038 R3 2.56536 -0.00000 0.00000 -0.00000 -0.00000 2.56536 R4 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R5 1.83168 0.00000 -0.00000 0.00000 0.00000 1.83168 R6 2.68140 0.00000 0.00000 0.00000 0.00000 2.68140 R7 2.57928 -0.00000 -0.00000 0.00000 0.00000 2.57928 R8 2.50307 0.00000 -0.00000 0.00000 0.00000 2.50307 R9 2.57742 0.00000 0.00000 0.00000 0.00000 2.57742 R10 2.50223 0.00000 -0.00000 -0.00000 -0.00000 2.50223 R11 2.55467 0.00000 0.00000 0.00000 0.00000 2.55467 R12 2.73975 0.00000 -0.00000 0.00000 0.00000 2.73975 R13 2.54516 0.00000 0.00000 -0.00000 0.00000 2.54516 R14 2.53667 0.00000 -0.00000 0.00000 -0.00000 2.53667 R15 2.19940 -0.00000 -0.00000 -0.00000 -0.00000 2.19940 R16 2.04374 -0.00000 -0.00000 0.00000 0.00000 2.04374 R17 2.04035 0.00000 -0.00000 0.00000 0.00000 2.04035 R18 2.94788 -0.00000 0.00000 -0.00000 0.00000 2.94788 R19 2.05423 0.00000 -0.00000 0.00000 0.00000 2.05423 R20 2.06377 -0.00000 -0.00000 0.00000 -0.00000 2.06377 R21 2.96833 0.00000 -0.00000 0.00000 -0.00000 2.96833 R22 2.80823 0.00000 0.00000 -0.00000 0.00000 2.80823 R23 2.64853 0.00000 -0.00000 0.00000 0.00000 2.64853 R24 2.64328 0.00000 -0.00000 0.00000 0.00000 2.64328 R25 2.62671 -0.00000 0.00000 0.00000 0.00000 2.62671 R26 2.04579 0.00000 -0.00000 0.00000 0.00000 2.04579 R27 2.64253 0.00000 -0.00000 -0.00000 -0.00000 2.64253 R28 2.62392 0.00000 0.00000 0.00000 0.00000 2.62392 R29 2.05900 0.00000 -0.00000 0.00000 0.00000 2.05900 R30 2.59118 -0.00000 -0.00000 0.00000 -0.00000 2.59118 R31 2.61195 0.00000 -0.00000 0.00000 0.00000 2.61195 R32 2.04862 0.00000 -0.00000 0.00000 0.00000 2.04862 R33 2.66233 -0.00000 -0.00000 -0.00000 -0.00000 2.66233 R34 2.04246 0.00000 -0.00000 0.00000 -0.00000 2.04246 R35 2.78842 -0.00000 -0.00000 -0.00000 -0.00000 2.78842 R36 2.65561 -0.00000 0.00000 -0.00000 -0.00000 2.65561 R37 2.65709 -0.00000 -0.00000 0.00000 -0.00000 2.65709 R38 2.62458 -0.00000 0.00000 -0.00000 -0.00000 2.62458 R39 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R40 2.65508 0.00000 0.00000 -0.00000 0.00000 2.65508 R41 2.04836 0.00000 -0.00000 0.00000 0.00000 2.04836 R42 2.65676 0.00000 0.00000 -0.00000 -0.00000 2.65676 R43 2.70760 0.00000 0.00000 0.00000 0.00000 2.70760 R44 2.62255 -0.00000 0.00000 -0.00000 0.00000 2.62255 R45 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R46 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 A1 1.55060 -0.00000 -0.00000 -0.00000 -0.00000 1.55060 A2 1.90958 -0.00000 -0.00000 0.00000 0.00000 1.90958 A3 1.78924 -0.00000 0.00000 -0.00000 -0.00000 1.78924 A4 1.78548 0.00000 0.00000 0.00000 0.00000 1.78548 A5 1.91153 -0.00000 0.00000 -0.00000 -0.00000 1.91153 A6 2.11329 0.00000 -0.00000 0.00000 0.00000 2.11329 A7 2.25807 -0.00000 0.00000 -0.00000 -0.00000 2.25807 A8 1.96369 0.00000 -0.00000 0.00000 -0.00000 1.96369 A9 2.01093 0.00000 -0.00000 0.00000 -0.00000 2.01093 A10 2.15051 -0.00000 0.00000 -0.00000 -0.00000 2.15051 A11 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A12 1.92760 0.00000 -0.00000 0.00000 0.00000 1.92760 A13 2.21428 0.00000 0.00000 -0.00000 -0.00000 2.21428 A14 2.14131 -0.00000 0.00000 -0.00000 -0.00000 2.14131 A15 1.96616 0.00000 0.00000 0.00000 0.00000 1.96616 A16 1.87670 -0.00000 -0.00000 0.00000 0.00000 1.87670 A17 1.90434 -0.00000 0.00000 -0.00000 -0.00000 1.90434 A18 1.91813 0.00000 -0.00000 0.00000 0.00000 1.91813 A19 1.88410 -0.00000 0.00000 -0.00000 -0.00000 1.88410 A20 1.91422 0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83070 -0.00000 -0.00000 -0.00000 -0.00000 1.83070 A22 1.95395 0.00000 0.00000 -0.00000 -0.00000 1.95395 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0.00000 -0.00000 -0.00086 D96 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D97 3.13939 -0.00000 -0.00000 -0.00000 -0.00000 3.13939 D98 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D99 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D100 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D101 -3.14095 -0.00000 -0.00000 0.00000 -0.00000 -3.14095 D102 0.00017 -0.00000 -0.00000 -0.00000 -0.00000 0.00016 D103 0.00038 0.00000 0.00000 -0.00000 0.00000 0.00038 D104 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D105 -3.14073 0.00000 0.00000 -0.00000 0.00000 -3.14073 D106 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.328548D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176894 5.333948 7.729717 2 9 0 -0.350505 7.448532 1.367925 3 9 0 2.902440 10.173574 4.808662 4 8 0 2.671192 5.922601 5.014289 5 1 0 1.722951 5.726714 4.969837 6 7 0 5.256296 6.050372 1.667022 7 7 0 4.960325 8.130614 2.527988 8 7 0 4.756945 7.180629 3.485283 9 7 0 1.853774 7.720683 8.754305 10 7 0 -0.051501 9.152089 15.999184 11 6 0 5.255748 7.400067 1.463877 12 6 0 4.935176 5.952820 2.948365 13 6 0 4.377392 7.547842 4.835490 14 6 0 2.858721 7.325540 5.114171 15 6 0 1.977444 8.111036 4.077986 16 6 0 1.169530 7.414283 3.169069 17 6 0 0.428359 8.136705 2.241240 18 6 0 0.421213 9.534896 2.220253 19 6 0 1.247314 10.222946 3.098963 20 6 0 2.010616 9.506265 3.984348 21 6 0 2.502944 7.840381 6.462026 22 6 0 2.170144 7.117725 7.592267 23 6 0 1.760358 5.492571 9.363583 24 6 0 1.630394 6.842628 9.744769 25 6 0 1.271557 7.317343 11.095022 26 6 0 1.088434 6.424430 12.164602 27 6 0 0.748286 6.891507 13.427573 28 6 0 0.585676 8.270614 13.641280 29 6 0 0.768298 9.172798 12.578616 30 6 0 1.107925 8.695540 11.320500 31 6 0 0.234194 8.756809 14.942432 32 1 0 5.484999 7.855721 0.510218 33 1 0 4.821782 5.044167 3.520430 34 1 0 1.137891 6.332762 3.132979 35 1 0 -0.268747 10.037050 1.542777 36 1 0 2.502323 8.917310 6.586355 37 1 0 1.621860 4.613965 9.977629 38 1 0 1.212983 5.356983 12.023944 39 1 0 0.609520 6.195978 14.247283 40 1 0 0.643158 10.236868 12.744253 41 1 0 1.249188 9.385956 10.497883 42 1 0 4.629143 8.596412 4.972604 43 1 0 4.942367 6.938327 5.543997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164608 0.000000 3 F 5.699207 5.463166 0.000000 4 O 2.822125 4.975449 4.262222 0.000000 5 H 2.824406 4.498627 4.603449 0.969282 0.000000 6 N 6.837562 5.786236 5.693096 4.231228 4.847460 7 N 6.528922 5.478677 3.689180 4.036973 4.714017 8 N 5.299255 5.535434 3.761415 2.875910 3.677348 9 N 2.617382 7.713075 4.762822 4.229538 4.279629 10 N 9.376995 14.733135 11.618820 11.769051 11.684536 11 C 7.280724 5.607284 4.941457 4.633386 5.250954 12 C 5.554498 5.716062 5.040584 3.065058 3.802086 13 C 4.256767 5.864033 3.011756 2.363154 3.221896 14 C 3.357440 4.934432 2.864707 1.418937 1.966482 15 C 4.592073 3.633551 2.375620 2.479354 2.558350 16 C 5.112933 2.357074 3.647592 2.808014 2.529215 17 C 6.405950 1.357532 4.106283 4.197899 3.863841 18 C 7.147347 2.382210 3.642013 5.090945 4.874113 19 C 6.797815 3.639628 2.380115 4.918218 4.893107 20 C 5.609248 4.081033 1.385693 3.786792 3.916497 21 C 2.827641 5.851972 2.887387 2.408761 2.702333 22 C 1.789078 6.723506 4.197967 2.885366 3.002005 23 C 1.693571 8.497769 6.630494 4.464404 4.400139 24 C 2.575891 8.629171 6.089208 4.930228 4.904468 25 C 4.009834 9.862287 7.094798 6.393715 6.344427 26 C 4.694902 10.940181 8.453198 7.340568 7.256312 27 C 6.077209 12.122406 9.470901 8.684451 8.593021 28 C 6.789887 12.336430 9.327582 9.180823 9.108170 29 C 6.342928 11.397561 8.119624 8.450078 8.407162 30 C 5.033559 10.135867 6.914398 7.064084 7.037265 31 C 8.216649 13.649934 10.574500 10.608474 10.528558 32 H 8.332110 5.912239 5.524371 5.651648 6.210787 33 H 4.979709 6.096459 5.626209 2.761937 3.488467 34 H 4.817380 2.564310 4.546799 2.461416 2.020801 35 H 8.147303 2.595704 4.554237 6.133786 5.855817 36 H 3.775402 6.126006 2.213252 3.386471 3.660663 37 H 2.424778 9.276421 7.698530 5.239119 5.130927 38 H 4.401141 10.971318 8.838218 7.182030 7.082174 39 H 6.758582 12.975685 10.496015 9.464323 9.355798 40 H 7.178896 11.755128 8.251179 9.081749 9.052568 41 H 4.994211 9.469359 5.976689 6.639783 6.646337 42 H 4.925329 6.253658 2.344316 3.314299 4.084254 43 H 3.872886 6.761241 3.894720 2.543723 3.487450 6 7 8 9 10 6 N 0.000000 7 N 2.270742 0.000000 8 N 2.198387 1.363910 0.000000 9 N 8.037206 6.970346 6.040087 0.000000 10 N 15.595007 14.409544 13.550112 7.626747 0.000000 11 C 1.364897 1.324125 2.093571 8.051494 15.572785 12 C 1.324566 2.218139 1.351874 6.806564 14.332695 13 C 3.613043 2.450307 1.449815 4.664293 12.116797 14 C 4.388309 3.428298 2.505499 3.796924 11.414429 15 C 4.561793 3.361615 2.990415 4.694212 12.137354 16 C 4.562681 3.910785 3.608897 5.635329 13.004720 17 C 5.290698 4.541032 4.604170 6.680186 13.803706 18 C 5.985482 4.761328 5.093275 6.930904 13.792351 19 C 5.960936 4.300036 4.660734 6.213856 13.009587 20 C 5.277086 3.565695 3.633177 5.095624 12.195657 21 C 5.811811 4.647539 3.791674 2.385433 9.960078 22 C 6.765508 5.870092 4.854154 1.346841 8.930319 23 C 8.471704 7.995275 6.810542 2.311802 7.791413 24 C 8.889591 8.051663 7.005050 1.342348 6.876052 25 C 10.313610 9.362825 8.371066 2.445530 5.400702 26 C 11.300893 10.524588 9.453062 3.727754 4.841859 27 C 12.623004 11.750643 10.723901 4.873302 3.516117 28 C 13.043275 11.944138 11.033215 5.078683 2.596672 29 C 12.204694 10.939578 10.127524 4.232287 3.517498 30 C 10.834922 9.616049 8.775017 2.844643 4.841776 31 C 14.449319 13.298378 12.417966 6.479932 1.163870 32 H 2.156335 2.102913 3.136371 9.009384 16.499742 33 H 2.153224 3.245041 2.137734 6.585306 14.012252 34 H 4.380642 4.267234 3.733704 5.834219 13.225071 35 H 6.814332 5.652285 6.098365 7.866180 14.485098 36 H 6.324835 4.809470 4.209041 2.559793 9.755947 37 H 9.183604 8.888719 7.652913 3.346940 7.723590 38 H 11.139794 10.578695 9.423061 4.085123 5.639529 39 H 13.411812 12.649672 11.575462 5.834870 3.499243 40 H 12.708770 11.289212 10.582644 4.869955 3.500553 41 H 10.255103 8.880746 8.145206 2.485704 5.657809 42 H 4.219303 2.510538 2.057401 4.771879 11.991775 43 H 3.989731 3.243175 2.081200 4.523004 11.796203 11 12 13 14 15 11 C 0.000000 12 C 2.097855 0.000000 13 C 3.487280 2.533073 0.000000 14 C 4.367601 3.299506 1.559949 0.000000 15 C 4.252802 3.831725 2.578905 1.570775 0.000000 16 C 4.427761 4.045328 3.617344 2.577725 1.401542 17 C 4.944756 5.057744 4.761486 3.849465 2.402906 18 C 5.338758 5.808380 5.141906 4.381491 2.810766 19 C 5.168143 5.644199 4.468679 3.879776 2.439619 20 C 4.617329 4.717339 3.187710 2.598335 1.398761 21 C 5.723050 4.671665 2.498951 1.486052 2.456227 22 C 6.867156 5.528854 3.557634 2.580365 3.657043 23 C 8.846561 7.172609 5.619308 4.756435 5.902628 24 C 9.056882 7.609497 5.669598 4.815021 5.817364 25 C 10.423031 9.036153 6.991501 6.187870 7.096972 26 C 11.524925 9.997944 8.111423 7.324923 8.308329 27 C 12.794759 11.323647 9.350138 8.588071 9.508567 28 C 13.071212 11.774072 9.614648 8.875330 9.665354 29 C 12.116815 10.976013 8.696093 7.968699 8.651594 30 C 10.771987 9.605363 7.352685 6.592473 7.317903 31 C 14.447429 13.184052 10.989903 10.272847 11.022347 32 H 1.081500 3.141321 4.475440 5.326801 5.009700 33 H 3.157214 1.079707 2.862735 3.405624 4.219812 34 H 4.569659 3.820708 3.856076 2.805706 2.181775 35 H 6.122087 6.762945 6.214879 5.467010 3.896433 36 H 6.010254 5.286014 2.908067 2.197288 2.686538 37 H 9.667031 7.885503 6.530098 5.704006 6.867440 38 H 11.490568 9.827302 8.153969 7.370796 8.444374 39 H 13.654770 12.101074 10.227719 9.473571 10.438068 40 H 12.512806 11.521020 9.150076 8.461838 9.022398 41 H 10.080156 9.075690 6.725103 5.985003 6.585655 42 H 3.759660 3.343618 1.087051 2.183930 2.840323 43 H 4.118105 2.776434 1.092102 2.162467 3.509302 16 17 18 19 20 16 C 0.000000 17 C 1.389998 0.000000 18 C 2.440743 1.398366 0.000000 19 C 2.810614 2.399745 1.388520 0.000000 20 C 2.397602 2.723537 2.374669 1.371192 0.000000 21 C 3.578144 4.712403 5.019723 4.308528 3.025962 22 C 4.544651 5.718882 6.144916 5.539294 4.329855 23 C 6.512608 7.713199 8.316301 7.866710 6.716289 24 C 6.616571 7.708597 8.082621 7.465925 6.357828 25 C 7.927202 8.931505 9.187064 8.507648 7.476582 26 C 9.050194 10.091615 10.440798 9.830553 8.790033 27 C 10.280449 11.259969 11.519483 10.864055 9.879521 28 C 10.523374 11.401912 11.491967 10.741965 9.839391 29 C 9.580863 10.394728 10.370499 9.549664 8.689993 30 C 8.251741 9.121790 9.164637 8.363376 7.435808 31 C 11.886518 12.717802 12.747322 11.976799 11.126408 32 H 5.087989 5.352102 5.602301 5.501212 5.183167 33 H 4.368049 5.522887 6.420445 6.306679 5.294166 34 H 1.082585 2.133739 3.405929 3.891871 3.399647 35 H 3.404757 2.141289 1.089577 2.180531 3.382085 36 H 3.963997 4.877570 4.875990 3.929584 2.712763 37 H 7.375830 8.584046 9.264663 8.883524 7.746299 38 H 9.090829 10.200185 10.686169 10.165336 9.082283 39 H 11.159064 12.163236 12.483320 11.870480 10.874231 40 H 9.996409 10.713081 10.549720 9.664203 8.896047 41 H 7.589819 8.390860 8.320269 7.446111 6.558992 42 H 4.076652 5.031725 5.114964 4.194390 2.942985 43 H 4.483427 5.720190 6.183063 5.515462 4.197853 21 22 23 24 25 21 C 0.000000 22 C 1.382183 0.000000 23 C 3.805611 2.438568 0.000000 24 C 3.540234 2.236129 1.408846 0.000000 25 C 4.822296 3.621685 2.562538 1.475568 0.000000 26 C 6.043603 4.749422 3.027466 2.514797 1.405286 27 C 7.245552 6.010296 4.415578 3.787288 2.428156 28 C 7.443300 6.358479 5.234128 4.279414 2.804031 29 C 6.495922 5.572448 4.986451 3.768765 2.428381 30 C 5.126611 4.185395 3.809751 2.487807 1.406074 31 C 8.826344 7.775566 6.641384 5.712194 4.236832 32 H 6.657094 7.854191 9.891385 10.057896 11.405307 33 H 4.674271 5.283056 6.611793 7.222313 8.668672 34 H 3.901132 4.644024 6.317738 6.649683 8.023802 35 H 6.058600 7.146116 9.270090 9.004651 10.050609 36 H 1.084082 2.088230 4.471280 3.878163 4.939915 37 H 4.852374 3.501341 1.080825 2.240812 2.946105 38 H 6.226250 4.863757 2.719471 2.752456 2.170101 39 H 8.179202 6.897421 5.066531 4.661864 3.410645 40 H 6.976269 6.213188 5.931730 4.635990 3.411521 41 H 4.499872 3.799426 4.087344 2.679742 2.153192 42 H 2.703828 3.885334 6.094625 5.902695 7.098831 43 H 2.758127 3.451494 5.177318 5.350216 6.665762 26 27 28 29 30 26 C 0.000000 27 C 1.388869 0.000000 28 C 2.416969 1.405009 0.000000 29 C 2.797753 2.434219 1.405896 0.000000 30 C 2.422980 2.797076 2.416470 1.387796 0.000000 31 C 3.726400 2.457324 1.432802 2.458850 3.726332 32 H 12.538064 13.792179 14.021423 13.024138 11.693001 33 H 9.516550 10.870028 11.436177 10.748351 9.379037 34 H 9.032224 10.317105 10.699748 9.870281 8.521685 35 H 11.301157 12.336011 12.256595 11.118100 9.964875 36 H 6.271394 7.347298 7.339191 6.243341 4.940208 37 H 2.888803 4.225215 5.278930 5.317581 4.327435 38 H 1.083855 2.130934 3.390950 3.881476 3.413479 39 H 2.149211 1.083947 2.161464 3.416302 3.881015 40 H 3.881874 3.416053 2.161970 1.084131 2.149133 41 H 3.402122 3.880240 3.400762 2.146192 1.083202 42 H 8.305358 9.458026 9.570878 8.549254 7.259792 43 H 7.677845 8.929909 9.290949 8.479479 7.152533 31 32 33 34 35 31 C 0.000000 32 H 15.384138 0.000000 33 H 12.856585 4.172058 0.000000 34 H 12.089493 5.300530 3.921944 0.000000 35 H 13.470068 6.239388 7.399559 4.269557 0.000000 36 H 8.659919 6.851479 5.457198 4.524087 5.862621 37 H 6.613474 10.726821 7.219417 7.073734 10.204459 38 H 4.586329 12.532346 9.242890 8.944665 11.573825 39 H 2.679917 14.670787 11.581675 11.127697 13.301492 40 H 2.681384 13.371047 11.379980 10.385730 11.240310 41 H 4.602179 10.956147 8.960993 7.973468 9.106151 42 H 10.896732 4.603695 3.842442 4.549414 6.150486 43 H 10.667912 5.145385 2.774383 4.544640 7.264128 36 37 38 39 40 36 H 0.000000 37 H 5.549300 0.000000 38 H 6.626138 2.215098 0.000000 39 H 8.347345 4.664498 2.451799 0.000000 40 H 6.566387 6.342642 4.965564 4.311499 0.000000 41 H 4.134009 4.814712 4.308456 4.964186 2.477398 42 H 2.688964 7.067808 8.478528 10.389375 8.886940 43 H 3.310090 6.007122 7.641902 9.750479 9.011507 41 42 43 41 H 0.000000 42 H 6.525042 0.000000 43 H 6.646160 1.781529 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): 0.3099566 0.0578092 0.0546222 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 2787.7185373674 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67606.chk" B after Tr= -0.000014 0.000008 -0.000005 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= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2936. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1933 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1961 1830. Error on total polarization charges = 0.01037 SCF Done: E(RB3LYP) = -1754.75193615 A.U. after 5 cycles NFock= 5 Conv=0.17D-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 -0.000001011 -0.000000144 -0.000000406 2 9 -0.000000607 0.000002257 0.000000217 3 9 0.000001085 0.000000054 0.000000446 4 8 -0.000001022 0.000000125 -0.000000307 5 1 -0.000001094 0.000000578 -0.000000291 6 7 -0.000001191 -0.000000544 -0.000000550 7 7 -0.000000241 -0.000000555 -0.000000186 8 7 -0.000000462 -0.000000626 -0.000000329 9 7 0.000000249 -0.000000183 0.000000056 10 7 0.000001664 -0.000000582 0.000000503 11 6 -0.000000636 -0.000000530 -0.000000339 12 6 -0.000001315 -0.000000653 -0.000000607 13 6 -0.000000184 -0.000000755 -0.000000214 14 6 -0.000000303 -0.000000015 -0.000000172 15 6 -0.000000028 0.000000568 0.000000121 16 6 -0.000000444 0.000001188 0.000000074 17 6 -0.000000192 0.000001728 0.000000279 18 6 0.000000485 0.000001728 0.000000551 19 6 0.000000905 0.000001167 0.000000547 20 6 0.000000656 0.000000576 0.000000304 21 6 0.000000072 -0.000000086 0.000000018 22 6 -0.000000188 -0.000000145 -0.000000100 23 6 -0.000000819 -0.000000258 -0.000000363 24 6 -0.000000064 -0.000000259 -0.000000098 25 6 0.000000275 -0.000000330 0.000000044 26 6 -0.000000063 -0.000000443 -0.000000109 27 6 0.000000294 -0.000000509 0.000000019 28 6 0.000000996 -0.000000468 0.000000292 29 6 0.000001338 -0.000000348 0.000000424 30 6 0.000000986 -0.000000292 0.000000298 31 6 0.000001362 -0.000000525 0.000000408 32 1 -0.000000495 -0.000000456 -0.000000271 33 1 -0.000001587 -0.000000684 -0.000000734 34 1 -0.000000988 0.000001206 -0.000000131 35 1 0.000000694 0.000002178 0.000000694 36 1 0.000000628 -0.000000106 0.000000211 37 1 -0.000001162 -0.000000294 -0.000000497 38 1 -0.000000600 -0.000000468 -0.000000316 39 1 0.000000032 -0.000000582 -0.000000107 40 1 0.000001880 -0.000000322 0.000000637 41 1 0.000001241 -0.000000211 0.000000422 42 1 0.000000293 -0.000000864 -0.000000049 43 1 -0.000000436 -0.000001116 -0.000000386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002257 RMS 0.000000713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000058 RMS 0.000000014 Search for a local minimum. Step number 34 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 34 DE= 4.55D-12 DEPred=-1.33D-12 R=-3.42D+00 Trust test=-3.42D+00 RLast= 2.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00036 0.00281 0.00346 0.00657 0.00916 Eigenvalues --- 0.01202 0.01465 0.01501 0.01602 0.01734 Eigenvalues --- 0.01757 0.01790 0.01953 0.01995 0.02016 Eigenvalues --- 0.02019 0.02083 0.02084 0.02088 0.02128 Eigenvalues --- 0.02130 0.02151 0.02159 0.02166 0.02243 Eigenvalues --- 0.02299 0.02320 0.02409 0.02432 0.02439 Eigenvalues --- 0.02513 0.03794 0.04491 0.04756 0.05187 Eigenvalues --- 0.05473 0.06472 0.06656 0.07142 0.07505 Eigenvalues --- 0.07826 0.08260 0.09419 0.11790 0.12874 Eigenvalues --- 0.14600 0.15324 0.15814 0.15961 0.15984 Eigenvalues --- 0.16001 0.16004 0.16008 0.16059 0.16140 Eigenvalues --- 0.16255 0.17578 0.18772 0.19784 0.22037 Eigenvalues --- 0.22466 0.22914 0.23094 0.23349 0.23786 Eigenvalues --- 0.23958 0.24159 0.24249 0.24666 0.24989 Eigenvalues --- 0.25019 0.25116 0.25343 0.25749 0.25884 Eigenvalues --- 0.26620 0.28320 0.31197 0.33236 0.33813 Eigenvalues --- 0.34441 0.34661 0.35020 0.35039 0.35289 Eigenvalues --- 0.35385 0.35404 0.35491 0.35578 0.35705 Eigenvalues --- 0.35939 0.35996 0.36366 0.36604 0.38502 Eigenvalues --- 0.39253 0.39623 0.40440 0.41341 0.41908 Eigenvalues --- 0.42345 0.42473 0.44212 0.44819 0.44952 Eigenvalues --- 0.45678 0.45946 0.46121 0.46238 0.47774 Eigenvalues --- 0.48286 0.49327 0.50496 0.50597 0.51122 Eigenvalues --- 0.52262 0.52944 0.53484 0.54293 0.55561 Eigenvalues --- 0.58785 0.65286 1.25645 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-3.98431723D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.64238776D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003211 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 3.38087 -0.00000 0.00000 -0.00000 -0.00000 3.38087 R2 3.20038 -0.00000 0.00000 0.00000 0.00000 3.20038 R3 2.56536 -0.00000 0.00000 0.00000 0.00000 2.56536 R4 2.61858 0.00000 0.00000 -0.00000 -0.00000 2.61858 R5 1.83168 -0.00000 0.00000 -0.00000 -0.00000 1.83168 R6 2.68140 -0.00000 0.00000 -0.00000 -0.00000 2.68140 R7 2.57928 -0.00000 0.00000 -0.00000 -0.00000 2.57928 R8 2.50307 -0.00000 0.00000 0.00000 0.00000 2.50307 R9 2.57742 -0.00000 0.00000 -0.00000 -0.00000 2.57742 R10 2.50223 -0.00000 0.00000 0.00000 0.00000 2.50223 R11 2.55467 -0.00000 0.00000 -0.00000 -0.00000 2.55467 R12 2.73975 -0.00000 0.00000 -0.00000 -0.00000 2.73975 R13 2.54516 -0.00000 0.00000 -0.00000 -0.00000 2.54516 R14 2.53667 -0.00000 0.00000 0.00000 0.00000 2.53667 R15 2.19940 -0.00000 0.00000 0.00000 0.00000 2.19940 R16 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R17 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R18 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R19 2.05423 -0.00000 0.00000 -0.00000 -0.00000 2.05423 R20 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 R21 2.96833 -0.00000 0.00000 0.00000 0.00000 2.96833 R22 2.80823 -0.00000 0.00000 -0.00000 -0.00000 2.80823 R23 2.64853 -0.00000 0.00000 -0.00000 -0.00000 2.64853 R24 2.64328 0.00000 0.00000 -0.00000 -0.00000 2.64328 R25 2.62671 -0.00000 0.00000 -0.00000 -0.00000 2.62671 R26 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R27 2.64253 -0.00000 0.00000 -0.00000 -0.00000 2.64253 R28 2.62392 -0.00000 0.00000 -0.00000 -0.00000 2.62392 R29 2.05900 -0.00000 0.00000 -0.00000 -0.00000 2.05900 R30 2.59118 0.00000 0.00000 0.00000 0.00000 2.59118 R31 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R32 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 R33 2.66233 0.00000 0.00000 0.00000 0.00000 2.66233 R34 2.04246 -0.00000 0.00000 0.00000 0.00000 2.04246 R35 2.78842 0.00000 0.00000 0.00000 0.00000 2.78842 R36 2.65561 0.00000 0.00000 0.00000 0.00000 2.65561 R37 2.65709 -0.00000 0.00000 0.00000 0.00000 2.65709 R38 2.62458 0.00000 0.00000 -0.00000 -0.00000 2.62458 R39 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R40 2.65508 0.00000 0.00000 -0.00000 -0.00000 2.65508 R41 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 R42 2.65676 0.00000 0.00000 -0.00000 -0.00000 2.65676 R43 2.70760 0.00000 0.00000 -0.00000 -0.00000 2.70760 R44 2.62255 0.00000 0.00000 -0.00000 -0.00000 2.62255 R45 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R46 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 A1 1.55060 -0.00000 0.00000 0.00000 0.00000 1.55060 A2 1.90958 -0.00000 0.00000 0.00000 0.00000 1.90958 A3 1.78924 0.00000 0.00000 0.00000 0.00000 1.78924 A4 1.78548 -0.00000 0.00000 -0.00000 -0.00000 1.78548 A5 1.91153 0.00000 0.00000 0.00000 0.00000 1.91153 A6 2.11329 -0.00000 0.00000 -0.00000 -0.00000 2.11329 A7 2.25807 0.00000 0.00000 0.00000 0.00000 2.25807 A8 1.96369 -0.00000 0.00000 0.00000 0.00000 1.96370 A9 2.01093 0.00000 0.00000 0.00000 0.00000 2.01093 A10 2.15051 0.00000 0.00000 0.00000 0.00000 2.15051 A11 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A12 1.92760 -0.00000 0.00000 -0.00000 -0.00000 1.92760 A13 2.21428 0.00000 0.00000 -0.00000 -0.00000 2.21428 A14 2.14131 0.00000 0.00000 0.00000 0.00000 2.14131 A15 1.96616 -0.00000 0.00000 -0.00000 -0.00000 1.96616 A16 1.87670 -0.00000 0.00000 -0.00000 -0.00000 1.87670 A17 1.90434 0.00000 0.00000 0.00000 0.00000 1.90434 A18 1.91813 -0.00000 0.00000 -0.00000 -0.00000 1.91813 A19 1.88410 0.00000 0.00000 0.00000 0.00000 1.88410 A20 1.91422 -0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83070 0.00000 0.00000 0.00000 0.00000 1.83070 A22 1.95395 0.00000 0.00000 0.00000 0.00000 1.95395 A23 1.95492 -0.00000 0.00000 -0.00000 -0.00000 1.95492 A24 1.93595 -0.00000 0.00000 -0.00000 -0.00000 1.93595 A25 1.92382 0.00000 0.00000 0.00000 0.00000 1.92382 A26 1.86581 0.00000 0.00000 -0.00000 -0.00000 1.86581 A27 2.09742 -0.00000 0.00000 -0.00000 -0.00000 2.09742 A28 2.12900 0.00000 0.00000 -0.00000 -0.00000 2.12900 A29 2.05571 -0.00000 0.00000 0.00000 0.00000 2.05571 A30 2.07360 0.00000 0.00000 -0.00000 -0.00000 2.07360 A31 2.13543 -0.00000 0.00000 0.00000 0.00000 2.13543 A32 2.07303 -0.00000 0.00000 -0.00000 -0.00000 2.07303 A33 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 A34 2.08780 -0.00000 0.00000 0.00000 0.00000 2.08780 A35 2.13224 0.00000 0.00000 0.00000 0.00000 2.13224 A36 2.07479 0.00000 0.00000 -0.00000 -0.00000 2.07479 A37 2.06392 -0.00000 0.00000 0.00000 0.00000 2.06392 A38 2.14344 0.00000 0.00000 -0.00000 -0.00000 2.14344 A39 2.07239 -0.00000 0.00000 0.00000 0.00000 2.07239 A40 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 A41 2.08367 -0.00000 0.00000 -0.00000 -0.00000 2.08367 A42 2.15481 0.00000 0.00000 -0.00000 -0.00000 2.15481 A43 2.23723 -0.00000 0.00000 -0.00000 -0.00000 2.23723 A44 2.03568 0.00000 0.00000 0.00000 0.00000 2.03568 A45 2.01027 0.00000 0.00000 -0.00000 -0.00000 2.01027 A46 1.96163 0.00000 0.00000 -0.00000 -0.00000 1.96163 A47 2.19346 -0.00000 0.00000 0.00000 0.00000 2.19346 A48 2.12706 0.00000 0.00000 -0.00000 -0.00000 2.12706 A49 1.95354 0.00000 0.00000 -0.00000 -0.00000 1.95354 A50 2.09841 -0.00000 0.00000 -0.00000 -0.00000 2.09841 A51 2.23121 0.00000 0.00000 0.00000 0.00000 2.23121 A52 1.99526 0.00000 0.00000 -0.00000 -0.00000 1.99526 A53 2.10044 -0.00000 0.00000 -0.00000 -0.00000 2.10044 A54 2.18746 0.00000 0.00000 0.00000 0.00000 2.18746 A55 2.12204 0.00000 0.00000 0.00000 0.00000 2.12204 A56 2.08332 -0.00000 0.00000 -0.00000 -0.00000 2.08332 A57 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07782 A58 2.10639 0.00000 0.00000 0.00000 0.00000 2.10639 A59 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A60 2.06845 -0.00000 0.00000 -0.00000 -0.00000 2.06845 A61 2.09066 -0.00000 0.00000 0.00000 0.00000 2.09066 A62 2.09814 0.00000 0.00000 -0.00000 -0.00000 2.09814 A63 2.09439 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0.00207 0.00000 0.00000 0.00000 0.00000 0.00207 D9 3.13621 0.00000 0.00000 0.00000 0.00000 3.13621 D10 -0.00402 -0.00000 0.00000 -0.00000 -0.00000 -0.00402 D11 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D12 -0.00318 -0.00000 0.00000 -0.00000 -0.00000 -0.00318 D13 -3.12096 -0.00000 0.00000 -0.00000 -0.00000 -3.12096 D14 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D15 -3.13360 0.00000 0.00000 0.00000 0.00000 -3.13360 D16 0.00478 0.00000 0.00000 0.00000 0.00000 0.00478 D17 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 D18 3.11998 0.00000 0.00000 0.00000 0.00000 3.11998 D19 -0.02182 -0.00000 0.00000 -0.00000 -0.00000 -0.02182 D20 1.78885 -0.00000 0.00000 0.00000 0.00000 1.78885 D21 -0.32717 0.00000 0.00000 0.00000 0.00000 -0.32717 D22 -2.40219 -0.00000 0.00000 0.00000 0.00000 -2.40219 D23 -1.32371 -0.00000 0.00000 0.00000 0.00000 -1.32370 D24 2.84346 0.00000 0.00000 0.00000 0.00000 2.84347 D25 0.76844 0.00000 0.00000 0.00000 0.00000 0.76844 D26 0.01025 -0.00000 0.00000 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0.12719 -0.00000 0.00000 -0.00000 -0.00000 0.12718 D46 -3.01586 -0.00000 0.00000 -0.00000 -0.00000 -3.01586 D47 -1.90405 -0.00000 0.00000 -0.00000 -0.00000 -1.90405 D48 1.23609 -0.00000 0.00000 -0.00000 -0.00000 1.23609 D49 2.27350 -0.00000 0.00000 -0.00000 -0.00000 2.27349 D50 -0.86955 -0.00000 0.00000 -0.00000 -0.00000 -0.86955 D51 -3.11218 -0.00000 0.00000 -0.00000 -0.00000 -3.11218 D52 -0.02225 -0.00000 0.00000 -0.00000 -0.00000 -0.02225 D53 -0.01907 -0.00000 0.00000 -0.00000 -0.00000 -0.01907 D54 3.07087 -0.00000 0.00000 -0.00000 -0.00000 3.07087 D55 0.04817 -0.00000 0.00000 -0.00000 -0.00000 0.04817 D56 -3.13248 0.00000 0.00000 0.00000 0.00000 -3.13248 D57 -3.04401 -0.00000 0.00000 -0.00000 -0.00000 -3.04401 D58 0.05852 0.00000 0.00000 0.00000 0.00000 0.05852 D59 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D60 -0.04575 -0.00000 0.00000 -0.00000 -0.00000 -0.04575 D61 0.05075 -0.00000 0.00000 0.00000 0.00000 0.05075 D62 -3.13756 -0.00000 0.00000 0.00000 0.00000 -3.13756 D63 -3.11544 0.00000 0.00000 0.00000 0.00000 -3.11544 D64 0.07357 -0.00000 0.00000 -0.00000 -0.00000 0.07357 D65 0.07352 0.00000 0.00000 0.00000 0.00000 0.07352 D66 -3.02065 -0.00000 0.00000 -0.00000 -0.00000 -3.02065 D67 -0.03438 -0.00000 0.00000 -0.00000 -0.00000 -0.03438 D68 3.05751 0.00000 0.00000 0.00000 0.00000 3.05751 D69 3.07036 0.00000 0.00000 0.00000 0.00000 3.07036 D70 -0.03133 -0.00000 0.00000 -0.00000 -0.00000 -0.03133 D71 0.06493 -0.00000 0.00000 0.00000 0.00000 0.06494 D72 -3.12947 -0.00000 0.00000 0.00000 0.00000 -3.12946 D73 -3.07522 -0.00000 0.00000 0.00000 0.00000 -3.07522 D74 0.01356 -0.00000 0.00000 0.00000 0.00000 0.01356 D75 0.00380 0.00000 0.00000 -0.00000 -0.00000 0.00380 D76 3.13674 0.00000 0.00000 0.00000 0.00000 3.13674 D77 -3.13168 0.00000 0.00000 -0.00001 -0.00001 -3.13168 D78 0.00126 -0.00000 0.00000 -0.00000 -0.00000 0.00126 D79 -3.09311 -0.00000 0.00000 -0.00005 -0.00005 -3.09316 D80 0.04864 -0.00000 0.00000 -0.00005 -0.00005 0.04859 D81 0.05763 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-0.00000 -0.00000 0.00100 D100 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 0.00016 0.00000 0.00000 0.00000 0.00000 0.00017 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.14073 -0.00000 0.00000 -0.00000 -0.00000 -3.14073 D106 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.651418D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176910 5.333945 7.729723 2 9 0 -0.350511 7.448506 1.367938 3 9 0 2.902431 10.173571 4.808660 4 8 0 2.671207 5.922596 5.014295 5 1 0 1.722967 5.726704 4.969844 6 7 0 5.256293 6.050398 1.667007 7 7 0 4.960319 8.130634 2.527986 8 7 0 4.756946 7.180642 3.485277 9 7 0 1.853781 7.720680 8.754307 10 7 0 -0.051511 9.152099 15.999178 11 6 0 5.255741 7.400093 1.463870 12 6 0 4.935177 5.952837 2.948350 13 6 0 4.377397 7.547846 4.835487 14 6 0 2.858729 7.325536 5.114174 15 6 0 1.977444 8.111026 4.077990 16 6 0 1.169530 7.414268 3.169077 17 6 0 0.428353 8.136684 2.241250 18 6 0 0.421199 9.534875 2.220260 19 6 0 1.247300 10.222931 3.098966 20 6 0 2.010609 9.506255 3.984350 21 6 0 2.502952 7.840377 6.462028 22 6 0 2.170154 7.117722 7.592270 23 6 0 1.760370 5.492569 9.363587 24 6 0 1.630400 6.842626 9.744771 25 6 0 1.271558 7.317342 11.095023 26 6 0 1.088378 6.424428 12.164592 27 6 0 0.748227 6.891507 13.427560 28 6 0 0.585671 8.270619 13.641277 29 6 0 0.768349 9.172806 12.578624 30 6 0 1.107979 8.695545 11.320510 31 6 0 0.234186 8.756816 14.942427 32 1 0 5.484986 7.855754 0.510213 33 1 0 4.821788 5.044180 3.520411 34 1 0 1.137898 6.332747 3.132989 35 1 0 -0.268765 10.037024 1.542785 36 1 0 2.502328 8.917306 6.586356 37 1 0 1.621876 4.613962 9.977634 38 1 0 1.212882 5.356976 12.023925 39 1 0 0.609417 6.195976 14.247261 40 1 0 0.643251 10.236879 12.744269 41 1 0 1.249285 9.385962 10.497902 42 1 0 4.629143 8.596417 4.972605 43 1 0 4.942378 6.938331 5.543989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164602 0.000000 3 F 5.699207 5.463166 0.000000 4 O 2.822125 4.975449 4.262222 0.000000 5 H 2.824403 4.498626 4.603448 0.969282 0.000000 6 N 6.837575 5.786225 5.693084 4.231234 4.847464 7 N 6.528927 5.478679 3.689169 4.036979 4.714021 8 N 5.299263 5.535431 3.761408 2.875914 3.677350 9 N 2.617382 7.713068 4.762821 4.229537 4.279627 10 N 9.376996 14.733120 11.618816 11.769051 11.684533 11 C 7.280733 5.607281 4.941443 4.633393 5.250960 12 C 5.554510 5.716050 5.040576 3.065062 3.802088 13 C 4.256771 5.864033 3.011756 2.363154 3.221896 14 C 3.357441 4.934432 2.864707 1.418937 1.966482 15 C 4.592071 3.633551 2.375620 2.479355 2.558350 16 C 5.112929 2.357074 3.647592 2.808014 2.529214 17 C 6.405945 1.357532 4.106283 4.197899 3.863840 18 C 7.147342 2.382210 3.642013 5.090945 4.874113 19 C 6.797813 3.639628 2.380115 4.918218 4.893107 20 C 5.609246 4.081033 1.385693 3.786792 3.916496 21 C 2.827641 5.851971 2.887387 2.408761 2.702333 22 C 1.789078 6.723502 4.197966 2.885366 3.002003 23 C 1.693571 8.497760 6.630494 4.464403 4.400136 24 C 2.575891 8.629162 6.089208 4.930228 4.904465 25 C 4.009835 9.862276 7.094797 6.393715 6.344424 26 C 4.694903 10.940149 8.453200 7.340567 7.256302 27 C 6.077211 12.122375 9.470902 8.684450 8.593011 28 C 6.789888 12.336416 9.327579 9.180823 9.108167 29 C 6.342928 11.397568 8.119617 8.450078 8.407166 30 C 5.033559 10.135876 6.914392 7.064084 7.037271 31 C 8.216650 13.649920 10.574496 10.608473 10.528555 32 H 8.332119 5.912239 5.524356 5.651655 6.210793 33 H 4.979724 6.096441 5.626203 2.761939 3.488466 34 H 4.817376 2.564309 4.546799 2.461417 2.020800 35 H 8.147299 2.595704 4.554237 6.133786 5.855817 36 H 3.775402 6.126006 2.213252 3.386471 3.660664 37 H 2.424777 9.276412 7.698530 5.239118 5.130923 38 H 4.401143 10.971270 8.838224 7.182030 7.082157 39 H 6.758583 12.975641 10.496017 9.464322 9.355783 40 H 7.178896 11.755148 8.251169 9.081748 9.052577 41 H 4.994211 9.469389 5.976679 6.639783 6.646350 42 H 4.925329 6.253662 2.344318 3.314299 4.084253 43 H 3.872893 6.761239 3.894723 2.543721 3.487448 6 7 8 9 10 6 N 0.000000 7 N 2.270742 0.000000 8 N 2.198387 1.363910 0.000000 9 N 8.037211 6.970345 6.040090 0.000000 10 N 15.595015 14.409540 13.550116 7.626747 0.000000 11 C 1.364897 1.324125 2.093571 8.051495 15.572785 12 C 1.324566 2.218139 1.351874 6.806571 14.332706 13 C 3.613043 2.450306 1.449815 4.664296 12.116801 14 C 4.388308 3.428298 2.505499 3.796924 11.414428 15 C 4.561785 3.361612 2.990410 4.694209 12.137348 16 C 4.562673 3.910787 3.608894 5.635324 13.004711 17 C 5.290685 4.541031 4.604165 6.680181 13.803693 18 C 5.985466 4.761323 5.093268 6.930898 13.792337 19 C 5.960920 4.300027 4.660727 6.213852 13.009576 20 C 5.277073 3.565686 3.633169 5.095622 12.195650 21 C 5.811811 4.647536 3.791674 2.385433 9.960077 22 C 6.765514 5.870092 4.854157 1.346841 8.930319 23 C 8.471718 7.995280 6.810550 2.311802 7.791415 24 C 8.889601 8.051665 7.005056 1.342348 6.876053 25 C 10.313620 9.362826 8.371072 2.445530 5.400702 26 C 11.300916 10.524601 9.453082 3.727755 4.841859 27 C 12.623024 11.750654 10.723918 4.873302 3.516117 28 C 13.043284 11.944136 11.033220 5.078683 2.596672 29 C 12.204690 10.939564 10.127516 4.232285 3.517498 30 C 10.834918 9.616035 8.775008 2.844641 4.841776 31 C 14.449327 13.298375 12.417970 6.479931 1.163870 32 H 2.156335 2.102913 3.136371 9.009383 16.499738 33 H 2.153224 3.245041 2.137734 6.585316 14.012269 34 H 4.380639 4.267239 3.733704 5.834215 13.225063 35 H 6.814315 5.652279 6.098358 7.866174 14.485082 36 H 6.324831 4.809463 4.209038 2.559792 9.755944 37 H 9.183619 8.888725 7.652921 3.346940 7.723594 38 H 11.139828 10.578720 9.423092 4.085126 5.639529 39 H 13.411840 12.649690 11.575486 5.834871 3.499243 40 H 12.708758 11.289189 10.582628 4.869953 3.500553 41 H 10.255087 8.880720 8.145185 2.485700 5.657809 42 H 4.219303 2.510537 2.057401 4.771878 11.991773 43 H 3.989732 3.243175 2.081200 4.523013 11.796215 11 12 13 14 15 11 C 0.000000 12 C 2.097855 0.000000 13 C 3.487280 2.533073 0.000000 14 C 4.367601 3.299505 1.559949 0.000000 15 C 4.252796 3.831717 2.578905 1.570775 0.000000 16 C 4.427758 4.045318 3.617344 2.577725 1.401542 17 C 4.944750 5.057731 4.761486 3.849465 2.402906 18 C 5.338746 5.808365 5.141906 4.381491 2.810766 19 C 5.168128 5.644185 4.468679 3.879776 2.439619 20 C 4.617317 4.717327 3.187709 2.598335 1.398761 21 C 5.723048 4.671666 2.498951 1.486052 2.456226 22 C 6.867158 5.528860 3.557637 2.580365 3.657041 23 C 8.846570 7.172623 5.619314 4.756436 5.902625 24 C 9.056886 7.609508 5.669603 4.815021 5.817361 25 C 10.423035 9.036164 6.991506 6.187870 7.096968 26 C 11.524941 9.997968 8.111442 7.324925 8.308320 27 C 12.794773 11.323670 9.350154 8.588073 9.508557 28 C 13.071213 11.774082 9.614652 8.875330 9.665349 29 C 12.116805 10.976012 8.696085 7.968696 8.651593 30 C 10.771976 9.605361 7.352675 6.592470 7.317905 31 C 14.447429 13.184063 10.989907 10.272846 11.022341 32 H 1.081500 3.141321 4.475440 5.326801 5.009696 33 H 3.157214 1.079707 2.862735 3.405623 4.219802 34 H 4.569662 3.820700 3.856077 2.805706 2.181775 35 H 6.122074 6.762929 6.214879 5.467010 3.896433 36 H 6.010248 5.286012 2.908066 2.197288 2.686539 37 H 9.667041 7.885517 6.530103 5.704006 6.867436 38 H 11.490596 9.827339 8.154000 7.370801 8.444361 39 H 13.654791 12.101104 10.227743 9.473574 10.438055 40 H 12.512786 11.521010 9.150059 8.461833 9.022401 41 H 10.080134 9.075676 6.725080 5.984998 6.585662 42 H 3.759659 3.343618 1.087051 2.183930 2.840326 43 H 4.118105 2.776435 1.092102 2.162467 3.509302 16 17 18 19 20 16 C 0.000000 17 C 1.389998 0.000000 18 C 2.440743 1.398366 0.000000 19 C 2.810614 2.399745 1.388520 0.000000 20 C 2.397602 2.723537 2.374669 1.371192 0.000000 21 C 3.578143 4.712402 5.019722 4.308528 3.025961 22 C 4.544648 5.718879 6.144913 5.539292 4.329854 23 C 6.512602 7.713191 8.316294 7.866705 6.716286 24 C 6.616565 7.708589 8.082613 7.465919 6.357825 25 C 7.927195 8.931496 9.187054 8.507641 7.476577 26 C 9.050174 10.091589 10.440773 9.830536 8.790024 27 C 10.280431 11.259944 11.519458 10.864038 9.879511 28 C 10.523365 11.401900 11.491955 10.741955 9.839385 29 C 9.580866 10.394732 10.370502 9.549664 8.689992 30 C 8.251747 9.121797 9.164643 8.363379 7.435808 31 C 11.886509 12.717790 12.747309 11.976789 11.126401 32 H 5.087989 5.352098 5.602290 5.501196 5.183154 33 H 4.368036 5.522871 6.420429 6.306666 5.294155 34 H 1.082585 2.133739 3.405929 3.891871 3.399647 35 H 3.404757 2.141289 1.089577 2.180531 3.382085 36 H 3.963997 4.877570 4.875990 3.929585 2.712763 37 H 7.375824 8.584038 9.264656 8.883519 7.746296 38 H 9.090801 10.200147 10.686133 10.165313 9.082272 39 H 11.159038 12.163201 12.483286 11.870457 10.874219 40 H 9.996420 10.713096 10.549734 9.664209 8.896048 41 H 7.589837 8.390884 8.320292 7.446125 6.558998 42 H 4.076655 5.031729 5.114968 4.194393 2.942988 43 H 4.483425 5.720189 6.183063 5.515463 4.197854 21 22 23 24 25 21 C 0.000000 22 C 1.382183 0.000000 23 C 3.805611 2.438568 0.000000 24 C 3.540234 2.236130 1.408846 0.000000 25 C 4.822296 3.621685 2.562539 1.475569 0.000000 26 C 6.043605 4.749424 3.027467 2.514798 1.405286 27 C 7.245554 6.010297 4.415579 3.787288 2.428156 28 C 7.443299 6.358479 5.234130 4.279414 2.804031 29 C 6.495919 5.572446 4.986453 3.768765 2.428381 30 C 5.126608 4.185393 3.809753 2.487807 1.406074 31 C 8.826343 7.775566 6.641386 5.712195 4.236832 32 H 6.657092 7.854192 9.891393 10.057899 11.405309 33 H 4.674274 5.283065 6.611811 7.222329 8.668688 34 H 3.901132 4.644021 6.317732 6.649677 8.023795 35 H 6.058599 7.146112 9.270082 9.004642 10.050598 36 H 1.084082 2.088230 4.471280 3.878162 4.939914 37 H 4.852374 3.501341 1.080825 2.240812 2.946107 38 H 6.226256 4.863761 2.719472 2.752457 2.170101 39 H 8.179204 6.897422 5.066532 4.661864 3.410645 40 H 6.976264 6.213185 5.931732 4.635990 3.411521 41 H 4.499866 3.799423 4.087345 2.679741 2.153192 42 H 2.703825 3.885333 6.094626 5.902696 7.098832 43 H 2.758131 3.451501 5.177329 5.350227 6.665774 26 27 28 29 30 26 C 0.000000 27 C 1.388869 0.000000 28 C 2.416969 1.405009 0.000000 29 C 2.797753 2.434219 1.405896 0.000000 30 C 2.422980 2.797076 2.416470 1.387796 0.000000 31 C 3.726400 2.457324 1.432802 2.458850 3.726332 32 H 12.538078 13.792191 14.021422 13.024125 11.692988 33 H 9.516580 10.870057 11.436195 10.748356 9.379040 34 H 9.032204 10.317086 10.699740 9.870286 8.521691 35 H 11.301127 12.335981 12.256581 11.118104 9.964883 36 H 6.271396 7.347299 7.339189 6.243336 4.940203 37 H 2.888804 4.225218 5.278934 5.317585 4.327438 38 H 1.083854 2.130934 3.390949 3.881475 3.413479 39 H 2.149211 1.083947 2.161464 3.416302 3.881015 40 H 3.881874 3.416053 2.161970 1.084131 2.149133 41 H 3.402121 3.880240 3.400762 2.146192 1.083202 42 H 8.305373 9.458039 9.570878 8.549239 7.259775 43 H 7.677877 8.929938 9.290962 8.479474 7.152525 31 32 33 34 35 31 C 0.000000 32 H 15.384136 0.000000 33 H 12.856603 4.172058 0.000000 34 H 12.089485 5.300536 3.921932 0.000000 35 H 13.470052 6.239375 7.399542 4.269557 0.000000 36 H 8.659916 6.851471 5.457199 4.524087 5.862622 37 H 6.613479 10.726831 7.219436 7.073728 10.204450 38 H 4.586329 12.532372 9.242933 8.944636 11.573782 39 H 2.679917 14.670806 11.581711 11.127671 13.301450 40 H 2.681384 13.371024 11.379976 10.385742 11.240328 41 H 4.602179 10.956123 8.960984 7.973486 9.106178 42 H 10.896731 4.603693 3.842443 4.549417 6.150490 43 H 10.667924 5.145385 2.774386 4.544637 7.264127 36 37 38 39 40 36 H 0.000000 37 H 5.549300 0.000000 38 H 6.626144 2.215097 0.000000 39 H 8.347348 4.664500 2.451798 0.000000 40 H 6.566379 6.342647 4.965564 4.311499 0.000000 41 H 4.133999 4.814716 4.308457 4.964185 2.477398 42 H 2.688960 7.067809 8.478558 10.389397 8.886913 43 H 3.310093 6.007132 7.641950 9.750518 9.011490 41 42 43 41 H 0.000000 42 H 6.525008 0.000000 43 H 6.646134 1.781529 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): 0.3099569 0.0578092 0.0546222 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 2787.7188760252 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67606.chk" B after Tr= 0.000048 -0.000027 0.000015 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= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2542. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 3035 2942. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2542. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3443 2662. Error on total polarization charges = 0.01037 SCF Done: E(RB3LYP) = -1754.75193615 A.U. after 5 cycles NFock= 5 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 -0.000001056 -0.000000201 -0.000000415 2 9 -0.000000596 0.000002281 0.000000246 3 9 0.000001126 0.000000025 0.000000407 4 8 -0.000000987 0.000000051 -0.000000419 5 1 -0.000001124 0.000000571 -0.000000306 6 7 -0.000001364 -0.000000616 -0.000000596 7 7 -0.000000062 -0.000000626 -0.000000185 8 7 -0.000000648 -0.000000695 -0.000000312 9 7 0.000000254 -0.000000208 0.000000009 10 7 0.000001658 -0.000000579 0.000000511 11 6 -0.000000626 -0.000000427 -0.000000350 12 6 -0.000001038 -0.000000613 -0.000000554 13 6 -0.000000316 -0.000000675 -0.000000231 14 6 -0.000000238 0.000000030 -0.000000065 15 6 0.000000010 0.000000625 0.000000181 16 6 -0.000000477 0.000001203 0.000000028 17 6 -0.000000216 0.000001669 0.000000219 18 6 0.000000549 0.000001718 0.000000524 19 6 0.000000965 0.000001119 0.000000623 20 6 0.000000524 0.000000645 0.000000342 21 6 0.000000069 -0.000000113 -0.000000015 22 6 -0.000000155 -0.000000044 -0.000000025 23 6 -0.000000749 -0.000000226 -0.000000343 24 6 -0.000000146 -0.000000274 -0.000000049 25 6 0.000000284 -0.000000334 0.000000042 26 6 -0.000000046 -0.000000429 -0.000000136 27 6 0.000000298 -0.000000455 0.000000020 28 6 0.000000996 -0.000000461 0.000000271 29 6 0.000001325 -0.000000368 0.000000445 30 6 0.000000970 -0.000000299 0.000000315 31 6 0.000001371 -0.000000536 0.000000383 32 1 -0.000000495 -0.000000465 -0.000000298 33 1 -0.000001592 -0.000000677 -0.000000715 34 1 -0.000000994 0.000001191 -0.000000122 35 1 0.000000645 0.000002181 0.000000683 36 1 0.000000628 -0.000000100 0.000000203 37 1 -0.000001166 -0.000000311 -0.000000483 38 1 -0.000000587 -0.000000485 -0.000000323 39 1 0.000000038 -0.000000587 -0.000000101 40 1 0.000001871 -0.000000331 0.000000635 41 1 0.000001232 -0.000000207 0.000000412 42 1 0.000000333 -0.000000848 -0.000000064 43 1 -0.000000470 -0.000001118 -0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002281 RMS 0.000000713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000022 Search for a local minimum. Step number 35 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 DE= 3.77D-11 DEPred=-2.65D-12 R=-1.42D+01 Trust test=-1.42D+01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00039 0.00286 0.00337 0.00656 0.00916 Eigenvalues --- 0.01201 0.01465 0.01502 0.01602 0.01734 Eigenvalues --- 0.01757 0.01791 0.01952 0.01994 0.02016 Eigenvalues --- 0.02019 0.02082 0.02083 0.02088 0.02128 Eigenvalues --- 0.02130 0.02150 0.02159 0.02166 0.02243 Eigenvalues --- 0.02308 0.02321 0.02409 0.02430 0.02440 Eigenvalues --- 0.02516 0.03841 0.04483 0.04747 0.05192 Eigenvalues --- 0.05472 0.06469 0.06641 0.07139 0.07484 Eigenvalues --- 0.07815 0.08260 0.09418 0.11718 0.12872 Eigenvalues --- 0.14510 0.15312 0.15809 0.15961 0.15984 Eigenvalues --- 0.16001 0.16004 0.16008 0.16059 0.16133 Eigenvalues --- 0.16254 0.17566 0.18789 0.19744 0.22036 Eigenvalues --- 0.22468 0.22914 0.23095 0.23333 0.23788 Eigenvalues --- 0.23956 0.24161 0.24254 0.24659 0.24990 Eigenvalues --- 0.25024 0.25096 0.25349 0.25754 0.25903 Eigenvalues --- 0.26618 0.28334 0.31194 0.33233 0.33934 Eigenvalues --- 0.34437 0.34652 0.34992 0.35038 0.35288 Eigenvalues --- 0.35385 0.35405 0.35488 0.35576 0.35702 Eigenvalues --- 0.35941 0.36005 0.36339 0.36560 0.38516 Eigenvalues --- 0.39259 0.39619 0.40436 0.41323 0.41908 Eigenvalues --- 0.42316 0.42479 0.44209 0.44819 0.44949 Eigenvalues --- 0.45663 0.45953 0.46121 0.46229 0.47759 Eigenvalues --- 0.48242 0.49327 0.50475 0.50606 0.51109 Eigenvalues --- 0.52233 0.52937 0.53485 0.54298 0.55589 Eigenvalues --- 0.58789 0.65356 1.25644 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-9.24644288D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.89458145D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006019 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 3.38087 0.00000 0.00000 0.00000 0.00000 3.38087 R2 3.20038 -0.00000 0.00000 -0.00000 -0.00000 3.20038 R3 2.56536 -0.00000 0.00000 -0.00000 -0.00000 2.56536 R4 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R5 1.83168 0.00000 0.00000 0.00000 0.00000 1.83168 R6 2.68140 0.00000 0.00000 0.00000 0.00000 2.68140 R7 2.57928 0.00000 0.00000 0.00000 0.00000 2.57928 R8 2.50307 0.00000 0.00000 -0.00000 -0.00000 2.50307 R9 2.57742 0.00000 0.00000 0.00000 0.00000 2.57742 R10 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R11 2.55467 -0.00000 0.00000 0.00000 0.00000 2.55467 R12 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R13 2.54516 -0.00000 0.00000 0.00000 0.00000 2.54516 R14 2.53667 0.00000 0.00000 -0.00000 -0.00000 2.53667 R15 2.19940 0.00000 0.00000 -0.00000 -0.00000 2.19940 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R18 2.94788 -0.00000 0.00000 0.00000 0.00000 2.94788 R19 2.05423 0.00000 0.00000 0.00000 0.00000 2.05423 R20 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06377 R21 2.96833 -0.00000 0.00000 -0.00000 -0.00000 2.96833 R22 2.80823 0.00000 0.00000 0.00000 0.00000 2.80823 R23 2.64853 0.00000 0.00000 0.00000 0.00000 2.64853 R24 2.64328 -0.00000 0.00000 0.00000 0.00000 2.64328 R25 2.62671 0.00000 0.00000 0.00000 0.00000 2.62671 R26 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 R27 2.64253 0.00000 0.00000 -0.00000 -0.00000 2.64253 R28 2.62392 0.00000 0.00000 0.00000 0.00000 2.62392 R29 2.05900 0.00000 0.00000 0.00000 0.00000 2.05900 R30 2.59118 -0.00000 0.00000 -0.00000 -0.00000 2.59118 R31 2.61195 0.00000 0.00000 -0.00000 -0.00000 2.61195 R32 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R33 2.66233 -0.00000 0.00000 -0.00000 -0.00000 2.66233 R34 2.04246 0.00000 0.00000 -0.00000 -0.00000 2.04246 R35 2.78842 -0.00000 0.00000 -0.00000 -0.00000 2.78842 R36 2.65561 -0.00000 0.00000 -0.00000 -0.00000 2.65561 R37 2.65709 -0.00000 0.00000 -0.00000 -0.00000 2.65709 R38 2.62458 0.00000 0.00000 0.00000 0.00000 2.62458 R39 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R40 2.65508 -0.00000 0.00000 0.00000 0.00000 2.65508 R41 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 R42 2.65676 -0.00000 0.00000 0.00000 0.00000 2.65676 R43 2.70760 -0.00000 0.00000 0.00000 0.00000 2.70760 R44 2.62255 -0.00000 0.00000 0.00000 0.00000 2.62255 R45 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R46 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 A1 1.55060 -0.00000 0.00000 -0.00000 -0.00000 1.55060 A2 1.90958 -0.00000 0.00000 -0.00000 -0.00000 1.90958 A3 1.78924 -0.00000 0.00000 -0.00000 -0.00000 1.78924 A4 1.78548 0.00000 0.00000 0.00000 0.00000 1.78548 A5 1.91153 -0.00000 0.00000 -0.00000 -0.00000 1.91153 A6 2.11329 0.00000 0.00000 0.00000 0.00000 2.11329 A7 2.25807 -0.00000 0.00000 -0.00000 -0.00000 2.25807 A8 1.96370 0.00000 0.00000 -0.00000 -0.00000 1.96369 A9 2.01093 -0.00000 0.00000 -0.00000 -0.00000 2.01093 A10 2.15051 0.00000 0.00000 -0.00000 -0.00000 2.15051 A11 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A12 1.92760 0.00000 0.00000 0.00000 0.00000 1.92760 A13 2.21428 0.00000 0.00000 0.00000 0.00000 2.21428 A14 2.14131 -0.00000 0.00000 -0.00000 -0.00000 2.14131 A15 1.96616 0.00000 0.00000 0.00000 0.00000 1.96616 A16 1.87670 -0.00000 0.00000 0.00000 0.00000 1.87670 A17 1.90434 -0.00000 0.00000 -0.00000 -0.00000 1.90434 A18 1.91813 0.00000 0.00000 0.00000 0.00000 1.91813 A19 1.88410 -0.00000 0.00000 -0.00000 -0.00000 1.88410 A20 1.91422 0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83070 -0.00000 0.00000 -0.00000 -0.00000 1.83070 A22 1.95395 0.00000 0.00000 -0.00000 -0.00000 1.95395 A23 1.95492 0.00000 0.00000 0.00000 0.00000 1.95492 A24 1.93595 0.00000 0.00000 0.00000 0.00000 1.93595 A25 1.92382 0.00000 0.00000 -0.00000 -0.00000 1.92382 A26 1.86581 -0.00000 0.00000 0.00000 0.00000 1.86581 A27 2.09742 0.00000 0.00000 0.00000 0.00000 2.09742 A28 2.12900 -0.00000 0.00000 0.00000 0.00000 2.12900 A29 2.05571 -0.00000 0.00000 -0.00000 -0.00000 2.05571 A30 2.07360 0.00000 0.00000 0.00000 0.00000 2.07360 A31 2.13543 -0.00000 0.00000 -0.00000 -0.00000 2.13543 A32 2.07303 -0.00000 0.00000 0.00000 0.00000 2.07303 A33 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 A34 2.08780 0.00000 0.00000 -0.00000 -0.00000 2.08780 A35 2.13224 -0.00000 0.00000 -0.00000 -0.00000 2.13224 A36 2.07479 0.00000 0.00000 -0.00000 -0.00000 2.07479 A37 2.06392 -0.00000 0.00000 -0.00000 -0.00000 2.06392 A38 2.14344 0.00000 0.00000 0.00000 0.00000 2.14344 A39 2.07239 0.00000 0.00000 0.00000 0.00000 2.07239 A40 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 A41 2.08367 0.00000 0.00000 -0.00000 -0.00000 2.08367 A42 2.15481 0.00000 0.00000 0.00000 0.00000 2.15481 A43 2.23723 0.00000 0.00000 -0.00000 -0.00000 2.23723 A44 2.03568 -0.00000 0.00000 -0.00000 -0.00000 2.03568 A45 2.01027 -0.00000 0.00000 0.00000 0.00000 2.01027 A46 1.96163 -0.00000 0.00000 0.00000 0.00000 1.96163 A47 2.19346 -0.00000 0.00000 -0.00000 -0.00000 2.19346 A48 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A49 1.95354 0.00000 0.00000 0.00000 0.00000 1.95354 A50 2.09841 -0.00000 0.00000 0.00000 0.00000 2.09842 A51 2.23121 -0.00000 0.00000 -0.00000 -0.00000 2.23121 A52 1.99526 -0.00000 0.00000 0.00000 0.00000 1.99526 A53 2.10044 0.00000 0.00000 0.00000 0.00000 2.10044 A54 2.18746 -0.00000 0.00000 -0.00000 -0.00000 2.18745 A55 2.12204 -0.00000 0.00000 -0.00000 -0.00000 2.12204 A56 2.08332 0.00000 0.00000 0.00000 0.00000 2.08332 A57 2.07782 0.00000 0.00000 0.00000 0.00000 2.07783 A58 2.10639 -0.00000 0.00000 -0.00000 -0.00000 2.10639 A59 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A60 2.06845 0.00000 0.00000 0.00000 0.00000 2.06845 A61 2.09066 0.00000 0.00000 -0.00000 -0.00000 2.09066 A62 2.09814 -0.00000 0.00000 0.00000 0.00000 2.09814 A63 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A64 2.09426 0.00000 0.00000 0.00000 0.00000 2.09426 A65 2.09393 -0.00000 0.00000 -0.00000 -0.00000 2.09393 A66 2.09500 0.00000 0.00000 -0.00000 -0.00000 2.09500 A67 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A68 2.09366 -0.00000 0.00000 0.00000 0.00000 2.09366 A69 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A70 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A71 2.08035 0.00000 0.00000 0.00000 0.00000 2.08035 A72 2.09577 0.00000 0.00000 0.00000 0.00000 2.09577 A73 3.14192 -0.00000 0.00000 0.00000 0.00000 3.14192 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00679 -0.00000 0.00000 -0.00000 -0.00000 -0.00679 D2 3.08630 -0.00000 0.00000 -0.00000 -0.00000 3.08630 D3 0.00167 0.00000 0.00000 -0.00000 -0.00000 0.00167 D4 3.13768 0.00000 0.00000 -0.00001 -0.00001 3.13767 D5 -2.91218 0.00000 0.00000 -0.00000 -0.00000 -2.91219 D6 -0.81134 0.00000 0.00000 -0.00000 -0.00000 -0.81135 D7 1.28426 -0.00000 0.00000 -0.00000 -0.00000 1.28426 D8 0.00207 -0.00000 0.00000 -0.00000 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0.01025 D27 -3.08496 0.00000 0.00000 0.00001 0.00001 -3.08495 D28 -0.00914 0.00000 0.00000 -0.00000 -0.00000 -0.00915 D29 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D30 1.13020 -0.00000 0.00000 -0.00001 -0.00001 1.13020 D31 -0.98254 -0.00000 0.00000 -0.00001 -0.00001 -0.98255 D32 -3.04556 -0.00000 0.00000 -0.00001 -0.00001 -3.04557 D33 -3.06074 -0.00000 0.00000 -0.00001 -0.00001 -3.06075 D34 1.10971 -0.00000 0.00000 -0.00001 -0.00001 1.10970 D35 -0.95332 0.00000 0.00000 -0.00001 -0.00001 -0.95333 D36 -0.97359 -0.00000 0.00000 -0.00001 -0.00001 -0.97360 D37 -3.08633 -0.00000 0.00000 -0.00001 -0.00001 -3.08634 D38 1.13383 0.00000 0.00000 -0.00001 -0.00001 1.13382 D39 -0.03748 0.00000 0.00000 -0.00000 -0.00000 -0.03748 D40 -3.12851 0.00000 0.00000 -0.00000 -0.00000 -3.12851 D41 2.00090 -0.00000 0.00000 -0.00000 -0.00000 2.00090 D42 -1.09013 -0.00000 0.00000 -0.00000 -0.00000 -1.09013 D43 -2.18439 -0.00000 0.00000 -0.00000 -0.00000 -2.18440 D44 1.00776 -0.00000 0.00000 -0.00000 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0.00009 0.00009 0.05767 D82 -3.08386 0.00000 0.00000 0.00009 0.00009 -3.08377 D83 -3.13942 -0.00000 0.00000 0.00000 0.00000 -3.13942 D84 0.00629 0.00000 0.00000 0.00001 0.00001 0.00630 D85 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13546 0.00000 0.00000 0.00001 0.00001 -3.13545 D87 3.13957 -0.00000 0.00000 -0.00000 -0.00000 3.13957 D88 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D89 -0.00187 -0.00000 0.00000 -0.00000 -0.00000 -0.00187 D90 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D91 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D92 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14090 D93 3.13690 -0.00000 0.00000 -0.00001 -0.00001 3.13689 D94 -0.00335 -0.00000 0.00000 -0.00001 -0.00001 -0.00335 D95 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D96 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D99 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D100 -3.14107 -0.00000 0.00000 0.00000 0.00000 -3.14107 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D105 -3.14073 0.00000 0.00000 0.00000 0.00000 -3.14073 D106 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000372 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-8.593890D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176876 5.333950 7.729713 2 9 0 -0.350498 7.448552 1.367911 3 9 0 2.902448 10.173575 4.808664 4 8 0 2.671177 5.922603 5.014286 5 1 0 1.722936 5.726721 4.969831 6 7 0 5.256295 6.050358 1.667031 7 7 0 4.960332 8.130602 2.527993 8 7 0 4.756943 7.180618 3.485289 9 7 0 1.853768 7.720685 8.754304 10 7 0 -0.051488 9.152082 15.999191 11 6 0 5.255756 7.400052 1.463885 12 6 0 4.935169 5.952808 2.948372 13 6 0 4.377387 7.547835 4.835494 14 6 0 2.858714 7.325541 5.114170 15 6 0 1.977444 8.111042 4.077982 16 6 0 1.169530 7.414294 3.169061 17 6 0 0.428367 8.136721 2.241230 18 6 0 0.421228 9.534911 2.220244 19 6 0 1.247329 10.222956 3.098958 20 6 0 2.010624 9.506271 3.984346 21 6 0 2.502935 7.840382 6.462024 22 6 0 2.170133 7.117727 7.592264 23 6 0 1.760344 5.492573 9.363580 24 6 0 1.630387 6.842630 9.744767 25 6 0 1.271555 7.317343 11.095022 26 6 0 1.088483 6.424433 12.164613 27 6 0 0.748339 6.891507 13.427585 28 6 0 0.585682 8.270611 13.641284 29 6 0 0.768254 9.172793 12.578609 30 6 0 1.107878 8.695537 11.320491 31 6 0 0.234204 8.756803 14.942437 32 1 0 5.485014 7.855704 0.510226 33 1 0 4.821769 5.044157 3.520439 34 1 0 1.137887 6.332774 3.132971 35 1 0 -0.268726 10.037069 1.542765 36 1 0 2.502319 8.917311 6.586354 37 1 0 1.621840 4.613967 9.977625 38 1 0 1.213073 5.356989 12.023962 39 1 0 0.609614 6.195980 14.247304 40 1 0 0.643078 10.236859 12.744239 41 1 0 1.249102 9.385951 10.497866 42 1 0 4.629142 8.596405 4.972608 43 1 0 4.942356 6.938318 5.544004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164613 0.000000 3 F 5.699207 5.463166 0.000000 4 O 2.822124 4.975449 4.262222 0.000000 5 H 2.824407 4.498628 4.603449 0.969282 0.000000 6 N 6.837557 5.786238 5.693100 4.231226 4.847460 7 N 6.528919 5.478676 3.689185 4.036972 4.714017 8 N 5.299251 5.535434 3.761418 2.875909 3.677348 9 N 2.617383 7.713082 4.762822 4.229538 4.279631 10 N 9.376994 14.733152 11.618824 11.769051 11.684539 11 C 7.280720 5.607285 4.941461 4.633385 5.250954 12 C 5.554492 5.716064 5.040587 3.065057 3.802086 13 C 4.256764 5.864032 3.011757 2.363154 3.221896 14 C 3.357440 4.934432 2.864707 1.418937 1.966482 15 C 4.592074 3.633551 2.375620 2.479354 2.558350 16 C 5.112936 2.357074 3.647592 2.808014 2.529216 17 C 6.405954 1.357532 4.106283 4.197899 3.863842 18 C 7.147350 2.382210 3.642013 5.090945 4.874114 19 C 6.797818 3.639628 2.380115 4.918218 4.893108 20 C 5.609249 4.081033 1.385693 3.786792 3.916497 21 C 2.827641 5.851974 2.887386 2.408761 2.702333 22 C 1.789078 6.723510 4.197966 2.885366 3.002006 23 C 1.693571 8.497778 6.630493 4.464403 4.400142 24 C 2.575890 8.629181 6.089208 4.930228 4.904471 25 C 4.009834 9.862300 7.094799 6.393715 6.344430 26 C 4.694901 10.940213 8.453196 7.340567 7.256322 27 C 6.077208 12.122437 9.470901 8.684451 8.593030 28 C 6.789886 12.336445 9.327585 9.180823 9.108173 29 C 6.342927 11.397559 8.119630 8.450078 8.407159 30 C 5.033559 10.135861 6.914403 7.064084 7.037261 31 C 8.216647 13.649950 10.574504 10.608474 10.528561 32 H 8.332107 5.912240 5.524377 5.651647 6.210787 33 H 4.979702 6.096460 5.626211 2.761936 3.488467 34 H 4.817384 2.564310 4.546799 2.461416 2.020802 35 H 8.147308 2.595704 4.554237 6.133786 5.855818 36 H 3.775402 6.126007 2.213252 3.386471 3.660663 37 H 2.424778 9.276430 7.698530 5.239119 5.130929 38 H 4.401139 10.971363 8.838213 7.182029 7.082190 39 H 6.758580 12.975728 10.496012 9.464322 9.355811 40 H 7.178895 11.755113 8.251189 9.081749 9.052561 41 H 4.994212 9.469335 5.976699 6.639783 6.646326 42 H 4.925327 6.253656 2.344316 3.314299 4.084254 43 H 3.872881 6.761241 3.894719 2.543724 3.487450 6 7 8 9 10 6 N 0.000000 7 N 2.270742 0.000000 8 N 2.198387 1.363910 0.000000 9 N 8.037203 6.970345 6.040084 0.000000 10 N 15.595002 14.409543 13.550108 7.626748 0.000000 11 C 1.364897 1.324125 2.093572 8.051493 15.572783 12 C 1.324566 2.218139 1.351874 6.806560 14.332689 13 C 3.613043 2.450307 1.449815 4.664290 12.116793 14 C 4.388309 3.428299 2.505500 3.796924 11.414430 15 C 4.561795 3.361617 2.990416 4.694215 12.137361 16 C 4.562682 3.910786 3.608897 5.635334 13.004730 17 C 5.290700 4.541033 4.604170 6.680193 13.803720 18 C 5.985485 4.761330 5.093276 6.930911 13.792367 19 C 5.960940 4.300039 4.660736 6.213861 13.009600 20 C 5.277089 3.565699 3.633179 5.095628 12.195665 21 C 5.811811 4.647540 3.791674 2.385433 9.960079 22 C 6.765506 5.870091 4.854151 1.346841 8.930320 23 C 8.471698 7.995271 6.810536 2.311802 7.791411 24 C 8.889586 8.051660 7.005045 1.342348 6.876052 25 C 10.313604 9.362823 8.371061 2.445531 5.400702 26 C 11.300877 10.524574 9.453046 3.727753 4.841859 27 C 12.622989 11.750632 10.723887 4.873302 3.516117 28 C 13.043270 11.944136 11.033210 5.078684 2.596672 29 C 12.204698 10.939586 10.127530 4.232288 3.517497 30 C 10.834927 9.616058 8.775024 2.844645 4.841776 31 C 14.449314 13.298377 12.417962 6.479932 1.163870 32 H 2.156335 2.102913 3.136371 9.009383 16.499741 33 H 2.153224 3.245041 2.137734 6.585300 14.012243 34 H 4.380643 4.267233 3.733703 5.834224 13.225080 35 H 6.814336 5.652286 6.098365 7.866188 14.485118 36 H 6.324836 4.809473 4.209042 2.559793 9.755949 37 H 9.183598 8.888716 7.652908 3.346940 7.723586 38 H 11.139768 10.578672 9.423034 4.085121 5.639530 39 H 13.411791 12.649654 11.575440 5.834869 3.499243 40 H 12.708782 11.289229 10.582658 4.869958 3.500553 41 H 10.255117 8.880766 8.145224 2.485707 5.657809 42 H 4.219303 2.510537 2.057401 4.771877 11.991772 43 H 3.989731 3.243175 2.081200 4.522997 11.796193 11 12 13 14 15 11 C 0.000000 12 C 2.097855 0.000000 13 C 3.487280 2.533073 0.000000 14 C 4.367602 3.299506 1.559949 0.000000 15 C 4.252804 3.831727 2.578905 1.570775 0.000000 16 C 4.427762 4.045329 3.617344 2.577725 1.401542 17 C 4.944758 5.057746 4.761486 3.849465 2.402906 18 C 5.338761 5.808382 5.141906 4.381491 2.810766 19 C 5.168147 5.644201 4.468679 3.879775 2.439619 20 C 4.617334 4.717341 3.187710 2.598335 1.398761 21 C 5.723051 4.671664 2.498950 1.486052 2.456227 22 C 6.867155 5.528851 3.557632 2.580365 3.657045 23 C 8.846557 7.172602 5.619304 4.756435 5.902631 24 C 9.056878 7.609491 5.669593 4.815021 5.817368 25 C 10.423028 9.036146 6.991496 6.187870 7.096977 26 C 11.524912 9.997926 8.111406 7.324921 8.308339 27 C 12.794747 11.323631 9.350122 8.588070 9.508577 28 C 13.071209 11.774065 9.614643 8.875331 9.665360 29 C 12.116822 10.976016 8.696100 7.968702 8.651595 30 C 10.771995 9.605368 7.352693 6.592476 7.317904 31 C 14.447427 13.184045 10.989898 10.272848 11.022353 32 H 1.081500 3.141321 4.475440 5.326802 5.009703 33 H 3.157214 1.079707 2.862735 3.405624 4.219813 34 H 4.569659 3.820708 3.856076 2.805706 2.181775 35 H 6.122090 6.762947 6.214879 5.467010 3.896433 36 H 6.010256 5.286014 2.908067 2.197288 2.686539 37 H 9.667026 7.885496 6.530094 5.704006 6.867443 38 H 11.490545 9.827274 8.153941 7.370790 8.444386 39 H 13.654752 12.101051 10.227697 9.473568 10.438080 40 H 12.512821 11.521031 9.150091 8.461843 9.022397 41 H 10.080173 9.075705 6.725124 5.985008 6.585650 42 H 3.759660 3.343618 1.087051 2.183930 2.840322 43 H 4.118105 2.776434 1.092102 2.162467 3.509302 16 17 18 19 20 16 C 0.000000 17 C 1.389998 0.000000 18 C 2.440743 1.398366 0.000000 19 C 2.810614 2.399745 1.388520 0.000000 20 C 2.397602 2.723537 2.374669 1.371192 0.000000 21 C 3.578145 4.712404 5.019724 4.308529 3.025962 22 C 4.544654 5.718886 6.144920 5.539297 4.329857 23 C 6.512613 7.713206 8.316308 7.866715 6.716292 24 C 6.616578 7.708605 8.082629 7.465931 6.357832 25 C 7.927210 8.931516 9.187075 8.507657 7.476587 26 C 9.050212 10.091641 10.440823 9.830570 8.790042 27 C 10.280468 11.259995 11.519509 10.864073 9.879531 28 C 10.523383 11.401925 11.491982 10.741976 9.839398 29 C 9.580862 10.394728 10.370500 9.549667 8.689997 30 C 8.251739 9.121786 9.164635 8.363376 7.435810 31 C 11.886528 12.717817 12.747338 11.976812 11.126416 32 H 5.087990 5.352104 5.602305 5.501217 5.183171 33 H 4.368050 5.522889 6.420447 6.306681 5.294168 34 H 1.082585 2.133740 3.405929 3.891871 3.399647 35 H 3.404757 2.141289 1.089577 2.180531 3.382085 36 H 3.963997 4.877571 4.875991 3.929585 2.712763 37 H 7.375836 8.584053 9.264670 8.883529 7.746302 38 H 9.090856 10.200221 10.686203 10.165358 9.082293 39 H 11.159088 12.163270 12.483354 11.870503 10.874243 40 H 9.996402 10.713071 10.549712 9.664200 8.896048 41 H 7.589805 8.390841 8.320252 7.446101 6.558989 42 H 4.076650 5.031723 5.114962 4.194388 2.942984 43 H 4.483427 5.720190 6.183063 5.515462 4.197853 21 22 23 24 25 21 C 0.000000 22 C 1.382183 0.000000 23 C 3.805611 2.438568 0.000000 24 C 3.540234 2.236129 1.408846 0.000000 25 C 4.822296 3.621685 2.562537 1.475568 0.000000 26 C 6.043601 4.749421 3.027466 2.514796 1.405286 27 C 7.245551 6.010295 4.415576 3.787287 2.428156 28 C 7.443301 6.358479 5.234126 4.279413 2.804031 29 C 6.495925 5.572449 4.986449 3.768765 2.428381 30 C 5.126614 4.185396 3.809750 2.487807 1.406074 31 C 8.826345 7.775566 6.641382 5.712194 4.236832 32 H 6.657096 7.854190 9.891381 10.057893 11.405305 33 H 4.674269 5.283051 6.611784 7.222305 8.668663 34 H 3.901133 4.644027 6.317743 6.649689 8.023809 35 H 6.058602 7.146120 9.270098 9.004661 10.050622 36 H 1.084082 2.088230 4.471280 3.878163 4.939916 37 H 4.852374 3.501341 1.080825 2.240811 2.946103 38 H 6.226246 4.863754 2.719471 2.752454 2.170101 39 H 8.179200 6.897419 5.066530 4.661863 3.410645 40 H 6.976274 6.213190 5.931728 4.635990 3.411521 41 H 4.499878 3.799428 4.087342 2.679742 2.153192 42 H 2.703828 3.885333 6.094621 5.902691 7.098827 43 H 2.758125 3.451490 5.177310 5.350207 6.665752 26 27 28 29 30 26 C 0.000000 27 C 1.388869 0.000000 28 C 2.416969 1.405009 0.000000 29 C 2.797753 2.434219 1.405896 0.000000 30 C 2.422980 2.797076 2.416470 1.387796 0.000000 31 C 3.726399 2.457324 1.432802 2.458850 3.726332 32 H 12.538052 13.792169 14.021422 13.024147 11.693009 33 H 9.516530 10.870009 11.436168 10.748352 9.379040 34 H 9.032243 10.317123 10.699756 9.870280 8.521681 35 H 11.301187 12.336042 12.256612 11.118100 9.964872 36 H 6.271392 7.347297 7.339193 6.243346 4.940213 37 H 2.888801 4.225213 5.278926 5.317577 4.327431 38 H 1.083855 2.130935 3.390950 3.881476 3.413479 39 H 2.149211 1.083947 2.161464 3.416303 3.881016 40 H 3.881875 3.416053 2.161970 1.084131 2.149133 41 H 3.402122 3.880240 3.400762 2.146192 1.083203 42 H 8.305340 9.458010 9.570875 8.549265 7.259804 43 H 7.677818 8.929884 9.290939 8.479485 7.152541 31 32 33 34 35 31 C 0.000000 32 H 15.384138 0.000000 33 H 12.856576 4.172058 0.000000 34 H 12.089502 5.300530 3.921945 0.000000 35 H 13.470087 6.239392 7.399561 4.269557 0.000000 36 H 8.659921 6.851482 5.457198 4.524087 5.862622 37 H 6.613470 10.726817 7.219409 7.073740 10.204467 38 H 4.586330 12.532324 9.242860 8.944693 11.573866 39 H 2.679917 14.670771 11.581649 11.127722 13.301532 40 H 2.681383 13.371063 11.379988 10.385721 11.240300 41 H 4.602180 10.956165 8.961005 7.973453 9.106130 42 H 10.896729 4.603694 3.842443 4.549413 6.150484 43 H 10.667902 5.145385 2.774384 4.544640 7.264127 36 37 38 39 40 36 H 0.000000 37 H 5.549300 0.000000 38 H 6.626132 2.215100 0.000000 39 H 8.347343 4.664497 2.451800 0.000000 40 H 6.566395 6.342638 4.965564 4.311499 0.000000 41 H 4.134018 4.814708 4.308456 4.964186 2.477399 42 H 2.688965 7.067805 8.478498 10.389352 8.886960 43 H 3.310089 6.007115 7.641859 9.750444 9.011524 41 42 43 41 H 0.000000 42 H 6.525069 0.000000 43 H 6.646185 1.781529 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): 0.3099567 0.0578092 0.0546221 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 2787.7183584966 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67606.chk" B after Tr= -0.000088 0.000050 -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= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3445. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2043 744. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2510. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2928 230. Error on total polarization charges = 0.01037 SCF Done: E(RB3LYP) = -1754.75193615 A.U. after 5 cycles NFock= 5 Conv=0.90D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001008 -0.000000122 -0.000000407 2 9 -0.000000617 0.000002245 0.000000198 3 9 0.000001064 0.000000045 0.000000446 4 8 -0.000001032 0.000000142 -0.000000293 5 1 -0.000001081 0.000000578 -0.000000290 6 7 -0.000001160 -0.000000493 -0.000000592 7 7 -0.000000275 -0.000000553 -0.000000174 8 7 -0.000000438 -0.000000565 -0.000000316 9 7 0.000000244 -0.000000166 0.000000052 10 7 0.000001657 -0.000000574 0.000000520 11 6 -0.000000639 -0.000000600 -0.000000336 12 6 -0.000001353 -0.000000653 -0.000000605 13 6 -0.000000161 -0.000000767 -0.000000233 14 6 -0.000000326 -0.000000026 -0.000000178 15 6 -0.000000038 0.000000556 0.000000107 16 6 -0.000000422 0.000001190 0.000000093 17 6 -0.000000191 0.000001728 0.000000298 18 6 0.000000466 0.000001729 0.000000553 19 6 0.000000899 0.000001209 0.000000535 20 6 0.000000708 0.000000552 0.000000320 21 6 0.000000072 -0.000000057 0.000000024 22 6 -0.000000191 -0.000000184 -0.000000126 23 6 -0.000000814 -0.000000271 -0.000000377 24 6 -0.000000038 -0.000000261 -0.000000093 25 6 0.000000263 -0.000000318 0.000000042 26 6 -0.000000074 -0.000000451 -0.000000092 27 6 0.000000276 -0.000000488 0.000000027 28 6 0.000000987 -0.000000461 0.000000327 29 6 0.000001349 -0.000000364 0.000000449 30 6 0.000000995 -0.000000285 0.000000299 31 6 0.000001386 -0.000000555 0.000000340 32 1 -0.000000500 -0.000000456 -0.000000252 33 1 -0.000001588 -0.000000705 -0.000000728 34 1 -0.000000989 0.000001208 -0.000000133 35 1 0.000000697 0.000002181 0.000000691 36 1 0.000000626 -0.000000116 0.000000214 37 1 -0.000001164 -0.000000297 -0.000000505 38 1 -0.000000615 -0.000000467 -0.000000312 39 1 0.000000029 -0.000000581 -0.000000117 40 1 0.000001890 -0.000000323 0.000000634 41 1 0.000001249 -0.000000211 0.000000422 42 1 0.000000292 -0.000000871 -0.000000042 43 1 -0.000000435 -0.000001121 -0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002245 RMS 0.000000715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000026 Search for a local minimum. Step number 36 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 36 DE= 1.96D-11 DEPred=-8.59D-12 R=-2.28D+00 Trust test=-2.28D+00 RLast= 1.89D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00034 0.00287 0.00356 0.00646 0.00913 Eigenvalues --- 0.01204 0.01465 0.01502 0.01602 0.01734 Eigenvalues --- 0.01758 0.01792 0.01954 0.01999 0.02016 Eigenvalues --- 0.02019 0.02082 0.02083 0.02088 0.02128 Eigenvalues --- 0.02130 0.02150 0.02159 0.02166 0.02244 Eigenvalues --- 0.02299 0.02322 0.02410 0.02434 0.02440 Eigenvalues --- 0.02515 0.03819 0.04521 0.04750 0.05205 Eigenvalues --- 0.05472 0.06475 0.06660 0.07145 0.07508 Eigenvalues --- 0.07836 0.08261 0.09423 0.11797 0.12871 Eigenvalues --- 0.14579 0.15328 0.15819 0.15960 0.15984 Eigenvalues --- 0.16001 0.16004 0.16008 0.16062 0.16130 Eigenvalues --- 0.16261 0.17568 0.18758 0.19794 0.22035 Eigenvalues --- 0.22473 0.22914 0.23102 0.23320 0.23787 Eigenvalues --- 0.23956 0.24169 0.24265 0.24665 0.24985 Eigenvalues --- 0.25023 0.25110 0.25355 0.25753 0.25910 Eigenvalues --- 0.26625 0.28351 0.31195 0.33240 0.33908 Eigenvalues --- 0.34441 0.34668 0.35030 0.35040 0.35290 Eigenvalues --- 0.35385 0.35405 0.35494 0.35579 0.35715 Eigenvalues --- 0.35941 0.36003 0.36381 0.36637 0.38526 Eigenvalues --- 0.39271 0.39621 0.40472 0.41315 0.41907 Eigenvalues --- 0.42363 0.42502 0.44244 0.44820 0.44962 Eigenvalues --- 0.45682 0.45944 0.46121 0.46238 0.47776 Eigenvalues --- 0.48235 0.49335 0.50502 0.50596 0.51134 Eigenvalues --- 0.52295 0.52932 0.53504 0.54307 0.55640 Eigenvalues --- 0.58792 0.65385 1.25675 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.64914992D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34787 0.65213 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003933 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 3.38087 -0.00000 -0.00000 0.00000 -0.00000 3.38087 R2 3.20038 -0.00000 0.00000 -0.00000 0.00000 3.20038 R3 2.56536 0.00000 0.00000 -0.00000 0.00000 2.56536 R4 2.61858 0.00000 -0.00000 0.00000 -0.00000 2.61858 R5 1.83168 -0.00000 -0.00000 0.00000 -0.00000 1.83168 R6 2.68140 -0.00000 -0.00000 0.00000 -0.00000 2.68140 R7 2.57928 -0.00000 -0.00000 0.00000 -0.00000 2.57928 R8 2.50307 0.00000 0.00000 -0.00000 0.00000 2.50307 R9 2.57742 -0.00000 -0.00000 0.00000 -0.00000 2.57742 R10 2.50223 0.00000 0.00000 -0.00000 0.00000 2.50223 R11 2.55467 0.00000 -0.00000 0.00000 -0.00000 2.55467 R12 2.73975 -0.00000 -0.00000 0.00000 -0.00000 2.73975 R13 2.54516 -0.00000 -0.00000 -0.00000 -0.00000 2.54516 R14 2.53667 0.00000 0.00000 0.00000 0.00000 2.53667 R15 2.19940 0.00000 0.00000 0.00000 0.00000 2.19940 R16 2.04374 -0.00000 -0.00000 0.00000 -0.00000 2.04374 R17 2.04035 0.00000 -0.00000 0.00000 0.00000 2.04035 R18 2.94788 -0.00000 -0.00000 -0.00000 -0.00000 2.94788 R19 2.05423 -0.00000 -0.00000 0.00000 -0.00000 2.05423 R20 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 R21 2.96833 -0.00000 0.00000 -0.00000 0.00000 2.96833 R22 2.80823 -0.00000 -0.00000 -0.00000 -0.00000 2.80823 R23 2.64853 -0.00000 -0.00000 0.00000 0.00000 2.64853 R24 2.64328 0.00000 -0.00000 0.00000 0.00000 2.64328 R25 2.62671 -0.00000 -0.00000 -0.00000 -0.00000 2.62671 R26 2.04579 -0.00000 -0.00000 0.00000 0.00000 2.04579 R27 2.64253 0.00000 0.00000 0.00000 0.00000 2.64253 R28 2.62392 0.00000 -0.00000 0.00000 -0.00000 2.62392 R29 2.05900 -0.00000 -0.00000 0.00000 -0.00000 2.05900 R30 2.59118 0.00000 0.00000 -0.00000 0.00000 2.59118 R31 2.61195 -0.00000 0.00000 0.00000 0.00000 2.61195 R32 2.04862 -0.00000 -0.00000 0.00000 -0.00000 2.04862 R33 2.66233 0.00000 0.00000 -0.00000 0.00000 2.66233 R34 2.04246 -0.00000 0.00000 0.00000 0.00000 2.04246 R35 2.78842 0.00000 0.00000 -0.00000 0.00000 2.78842 R36 2.65561 0.00000 0.00000 -0.00000 0.00000 2.65561 R37 2.65709 -0.00000 0.00000 -0.00000 0.00000 2.65709 R38 2.62458 0.00000 -0.00000 0.00000 -0.00000 2.62458 R39 2.04819 -0.00000 -0.00000 0.00000 -0.00000 2.04819 R40 2.65508 -0.00000 -0.00000 -0.00000 -0.00000 2.65508 R41 2.04836 -0.00000 -0.00000 -0.00000 -0.00000 2.04836 R42 2.65676 -0.00000 -0.00000 -0.00000 -0.00000 2.65676 R43 2.70760 -0.00000 -0.00000 -0.00000 -0.00000 2.70760 R44 2.62255 0.00000 -0.00000 -0.00000 -0.00000 2.62255 R45 2.04871 0.00000 -0.00000 -0.00000 -0.00000 2.04871 R46 2.04696 -0.00000 -0.00000 0.00000 -0.00000 2.04696 A1 1.55060 0.00000 0.00000 -0.00000 0.00000 1.55060 A2 1.90958 0.00000 0.00000 0.00000 0.00000 1.90958 A3 1.78924 -0.00000 0.00000 -0.00000 -0.00000 1.78924 A4 1.78548 -0.00000 -0.00000 0.00000 -0.00000 1.78548 A5 1.91153 0.00000 0.00000 -0.00000 0.00000 1.91153 A6 2.11329 -0.00000 -0.00000 0.00000 -0.00000 2.11329 A7 2.25807 0.00000 0.00000 -0.00000 -0.00000 2.25807 A8 1.96369 -0.00000 0.00000 0.00000 0.00000 1.96369 A9 2.01093 0.00000 0.00000 -0.00000 0.00000 2.01093 A10 2.15051 0.00000 0.00000 -0.00000 0.00000 2.15051 A11 2.12173 -0.00000 -0.00000 0.00000 -0.00000 2.12173 A12 1.92760 -0.00000 -0.00000 0.00000 -0.00000 1.92760 A13 2.21428 0.00000 -0.00000 0.00000 -0.00000 2.21428 A14 2.14131 0.00000 0.00000 -0.00000 0.00000 2.14131 A15 1.96616 -0.00000 -0.00000 0.00000 -0.00000 1.96616 A16 1.87670 -0.00000 -0.00000 0.00000 -0.00000 1.87670 A17 1.90434 0.00000 0.00000 -0.00000 0.00000 1.90434 A18 1.91813 -0.00000 -0.00000 0.00000 0.00000 1.91813 A19 1.88410 0.00000 0.00000 -0.00000 0.00000 1.88410 A20 1.91422 -0.00000 0.00000 -0.00000 0.00000 1.91422 A21 1.83070 0.00000 0.00000 -0.00000 0.00000 1.83070 A22 1.95395 -0.00000 0.00000 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0.00000 0.00000 -3.12851 D41 2.00090 0.00000 0.00000 0.00000 0.00000 2.00090 D42 -1.09013 0.00000 0.00000 0.00000 0.00000 -1.09013 D43 -2.18440 0.00000 0.00000 0.00000 0.00000 -2.18439 D44 1.00776 0.00000 0.00000 0.00000 0.00000 1.00776 D45 0.12719 -0.00000 -0.00000 -0.00000 -0.00001 0.12718 D46 -3.01586 -0.00000 -0.00000 -0.00000 -0.00000 -3.01586 D47 -1.90404 -0.00000 -0.00001 -0.00000 -0.00001 -1.90405 D48 1.23609 -0.00000 -0.00000 -0.00000 -0.00000 1.23609 D49 2.27350 -0.00000 -0.00001 -0.00000 -0.00001 2.27349 D50 -0.86955 -0.00000 -0.00000 -0.00000 -0.00000 -0.86955 D51 -3.11218 -0.00000 -0.00000 -0.00000 -0.00000 -3.11218 D52 -0.02225 -0.00000 -0.00000 0.00000 -0.00000 -0.02225 D53 -0.01907 -0.00000 -0.00000 0.00000 -0.00000 -0.01907 D54 3.07087 -0.00000 -0.00000 0.00000 -0.00000 3.07087 D55 0.04817 -0.00000 -0.00000 0.00000 0.00000 0.04817 D56 -3.13248 0.00000 0.00000 0.00000 0.00000 -3.13248 D57 -3.04401 -0.00000 -0.00000 0.00000 0.00000 -3.04401 D58 0.05852 0.00000 0.00000 0.00000 0.00000 0.05852 D59 -3.14063 -0.00000 -0.00000 0.00000 -0.00000 -3.14063 D60 -0.04575 -0.00000 -0.00000 -0.00000 -0.00000 -0.04575 D61 0.05075 -0.00000 0.00000 -0.00000 -0.00000 0.05075 D62 -3.13756 -0.00000 -0.00000 -0.00000 -0.00000 -3.13756 D63 -3.11544 0.00000 0.00000 0.00000 0.00000 -3.11544 D64 0.07357 -0.00000 0.00000 0.00000 0.00000 0.07357 D65 0.07352 0.00000 0.00000 0.00000 0.00000 0.07352 D66 -3.02065 -0.00000 0.00000 0.00000 0.00000 -3.02065 D67 -0.03438 -0.00000 -0.00000 -0.00000 -0.00000 -0.03438 D68 3.05751 0.00000 0.00000 -0.00000 -0.00000 3.05751 D69 3.07036 0.00000 0.00000 -0.00000 0.00000 3.07036 D70 -0.03133 -0.00000 -0.00000 -0.00000 -0.00000 -0.03133 D71 0.06493 -0.00000 0.00000 0.00000 0.00000 0.06493 D72 -3.12947 -0.00000 0.00001 0.00000 0.00001 -3.12947 D73 -3.07522 -0.00000 0.00000 0.00000 0.00000 -3.07522 D74 0.01356 -0.00000 0.00000 0.00000 0.00000 0.01356 D75 0.00381 0.00000 -0.00000 -0.00000 -0.00000 0.00380 D76 3.13674 0.00000 0.00000 -0.00000 0.00000 3.13674 D77 -3.13167 0.00000 -0.00001 -0.00000 -0.00001 -3.13168 D78 0.00126 -0.00000 -0.00000 0.00000 -0.00000 0.00126 D79 -3.09306 -0.00000 -0.00006 -0.00000 -0.00006 -3.09312 D80 0.04868 -0.00000 -0.00006 -0.00000 -0.00006 0.04863 D81 0.05767 -0.00000 -0.00006 -0.00000 -0.00006 0.05761 D82 -3.08377 -0.00000 -0.00006 -0.00000 -0.00006 -3.08383 D83 -3.13942 0.00000 -0.00000 0.00000 -0.00000 -3.13942 D84 0.00630 -0.00000 -0.00000 0.00000 -0.00000 0.00630 D85 0.00201 0.00000 -0.00000 -0.00000 -0.00000 0.00201 D86 -3.13545 -0.00000 -0.00001 -0.00000 -0.00001 -3.13545 D87 3.13957 0.00000 0.00000 -0.00000 0.00000 3.13957 D88 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D89 -0.00187 0.00000 0.00000 0.00000 0.00000 -0.00187 D90 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D91 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D92 -3.14090 -0.00000 -0.00000 -0.00000 -0.00000 -3.14091 D93 3.13689 0.00000 0.00001 0.00000 0.00001 3.13690 D94 -0.00335 0.00000 0.00000 0.00000 0.00000 -0.00335 D95 -0.00086 0.00000 0.00000 -0.00000 0.00000 -0.00086 D96 3.14109 0.00000 -0.00000 -0.00000 -0.00000 3.14109 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00185 0.00000 0.00000 -0.00000 0.00000 -0.00185 D99 0.00100 0.00000 -0.00000 0.00000 -0.00000 0.00100 D100 -3.14107 0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 0.00016 0.00000 0.00000 0.00000 0.00000 0.00017 D103 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 D104 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D105 -3.14073 -0.00000 -0.00000 0.00000 -0.00000 -3.14073 D106 -0.00028 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000245 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.669876D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176900 5.333947 7.729719 2 9 0 -0.350509 7.448524 1.367931 3 9 0 2.902438 10.173573 4.808661 4 8 0 2.671198 5.922599 5.014291 5 1 0 1.722957 5.726711 4.969839 6 7 0 5.256295 6.050380 1.667016 7 7 0 4.960322 8.130620 2.527986 8 7 0 4.756946 7.180633 3.485281 9 7 0 1.853777 7.720682 8.754305 10 7 0 -0.051506 9.152092 15.999182 11 6 0 5.255745 7.400075 1.463874 12 6 0 4.935177 5.952825 2.948360 13 6 0 4.377394 7.547843 4.835489 14 6 0 2.858725 7.325539 5.114172 15 6 0 1.977444 8.111033 4.077988 16 6 0 1.169530 7.414278 3.169073 17 6 0 0.428356 8.136699 2.241245 18 6 0 0.421207 9.534889 2.220257 19 6 0 1.247309 10.222941 3.098965 20 6 0 2.010614 9.506262 3.984349 21 6 0 2.502947 7.840379 6.462027 22 6 0 2.170148 7.117724 7.592268 23 6 0 1.760363 5.492570 9.363584 24 6 0 1.630396 6.842627 9.744769 25 6 0 1.271557 7.317343 11.095022 26 6 0 1.088414 6.424429 12.164598 27 6 0 0.748265 6.891507 13.427568 28 6 0 0.585673 8.270616 13.641279 29 6 0 0.768315 9.172801 12.578618 30 6 0 1.107943 8.695542 11.320503 31 6 0 0.234190 8.756811 14.942430 32 1 0 5.484993 7.855730 0.510215 33 1 0 4.821786 5.044172 3.520425 34 1 0 1.137893 6.332757 3.132983 35 1 0 -0.268755 10.037041 1.542782 36 1 0 2.502326 8.917309 6.586355 37 1 0 1.621866 4.613964 9.977630 38 1 0 1.212948 5.356981 12.023937 39 1 0 0.609484 6.195977 14.247275 40 1 0 0.643189 10.236872 12.744258 41 1 0 1.249221 9.385958 10.497889 42 1 0 4.629144 8.596414 4.972603 43 1 0 4.942371 6.938329 5.543994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164606 0.000000 3 F 5.699207 5.463166 0.000000 4 O 2.822125 4.975449 4.262222 0.000000 5 H 2.824405 4.498627 4.603449 0.969282 0.000000 6 N 6.837566 5.786234 5.693092 4.231229 4.847461 7 N 6.528923 5.478677 3.689177 4.036974 4.714018 8 N 5.299258 5.535433 3.761413 2.875911 3.677348 9 N 2.617382 7.713071 4.762821 4.229538 4.279628 10 N 9.376995 14.733127 11.618819 11.769051 11.684535 11 C 7.280727 5.607284 4.941453 4.633388 5.250956 12 C 5.554502 5.716060 5.040582 3.065059 3.802087 13 C 4.256769 5.864033 3.011756 2.363154 3.221896 14 C 3.357440 4.934432 2.864707 1.418937 1.966482 15 C 4.592072 3.633551 2.375620 2.479354 2.558350 16 C 5.112931 2.357074 3.647592 2.808014 2.529215 17 C 6.405948 1.357532 4.106283 4.197899 3.863840 18 C 7.147345 2.382210 3.642013 5.090945 4.874113 19 C 6.797814 3.639628 2.380115 4.918218 4.893107 20 C 5.609247 4.081033 1.385693 3.786792 3.916497 21 C 2.827641 5.851972 2.887387 2.408761 2.702333 22 C 1.789078 6.723504 4.197967 2.885366 3.002004 23 C 1.693571 8.497765 6.630494 4.464404 4.400138 24 C 2.575891 8.629167 6.089208 4.930228 4.904467 25 C 4.009834 9.862282 7.094798 6.393715 6.344426 26 C 4.694902 10.940169 8.453199 7.340568 7.256308 27 C 6.077210 12.122393 9.470901 8.684451 8.593018 28 C 6.789887 12.336423 9.327581 9.180823 9.108168 29 C 6.342928 11.397561 8.119621 8.450078 8.407163 30 C 5.033559 10.135868 6.914396 7.064084 7.037267 31 C 8.216649 13.649927 10.574499 10.608473 10.528556 32 H 8.332113 5.912240 5.524367 5.651649 6.210788 33 H 4.979714 6.096456 5.626208 2.761938 3.488468 34 H 4.817379 2.564309 4.546799 2.461417 2.020800 35 H 8.147301 2.595704 4.554237 6.133786 5.855817 36 H 3.775402 6.126006 2.213252 3.386471 3.660663 37 H 2.424778 9.276417 7.698530 5.239119 5.130925 38 H 4.401141 10.971300 8.838221 7.182030 7.082168 39 H 6.758582 12.975668 10.496015 9.464323 9.355792 40 H 7.178896 11.755132 8.251176 9.081749 9.052571 41 H 4.994211 9.469368 5.976686 6.639783 6.646341 42 H 4.925330 6.253659 2.344316 3.314299 4.084254 43 H 3.872888 6.761241 3.894721 2.543722 3.487449 6 7 8 9 10 6 N 0.000000 7 N 2.270742 0.000000 8 N 2.198387 1.363910 0.000000 9 N 8.037207 6.970346 6.040088 0.000000 10 N 15.595010 14.409543 13.550113 7.626747 0.000000 11 C 1.364897 1.324125 2.093571 8.051495 15.572786 12 C 1.324566 2.218139 1.351874 6.806567 14.332699 13 C 3.613043 2.450307 1.449815 4.664294 12.116799 14 C 4.388309 3.428298 2.505499 3.796924 11.414428 15 C 4.561791 3.361614 2.990414 4.694210 12.137351 16 C 4.562680 3.910786 3.608896 5.635326 13.004715 17 C 5.290695 4.541032 4.604169 6.680183 13.803699 18 C 5.985479 4.761327 5.093273 6.930901 13.792344 19 C 5.960932 4.300034 4.660733 6.213853 13.009582 20 C 5.277083 3.565693 3.633175 5.095623 12.195653 21 C 5.811811 4.647538 3.791674 2.385433 9.960078 22 C 6.765510 5.870092 4.854155 1.346841 8.930319 23 C 8.471709 7.995277 6.810545 2.311802 7.791413 24 C 8.889595 8.051664 7.005053 1.342348 6.876052 25 C 10.313613 9.362826 8.371068 2.445530 5.400702 26 C 11.300901 10.524593 9.453069 3.727754 4.841859 27 C 12.623011 11.750648 10.723908 4.873302 3.516117 28 C 13.043278 11.944138 11.033217 5.078683 2.596672 29 C 12.204693 10.939574 10.127522 4.232286 3.517498 30 C 10.834921 9.616045 8.775014 2.844642 4.841776 31 C 14.449322 13.298378 12.417968 6.479931 1.163870 32 H 2.156335 2.102913 3.136371 9.009384 16.499741 33 H 2.153224 3.245041 2.137734 6.585309 14.012258 34 H 4.380643 4.267235 3.733704 5.834217 13.225067 35 H 6.814329 5.652284 6.098363 7.866177 14.485090 36 H 6.324834 4.809468 4.209040 2.559793 9.755946 37 H 9.183609 8.888721 7.652916 3.346940 7.723591 38 H 11.139805 10.578704 9.423072 4.085124 5.639529 39 H 13.411822 12.649679 11.575470 5.834870 3.499243 40 H 12.708766 11.289205 10.582639 4.869954 3.500553 41 H 10.255098 8.880738 8.145199 2.485702 5.657809 42 H 4.219303 2.510537 2.057401 4.771880 11.991776 43 H 3.989731 3.243175 2.081200 4.523007 11.796207 11 12 13 14 15 11 C 0.000000 12 C 2.097855 0.000000 13 C 3.487280 2.533073 0.000000 14 C 4.367601 3.299506 1.559949 0.000000 15 C 4.252800 3.831723 2.578905 1.570775 0.000000 16 C 4.427760 4.045326 3.617344 2.577725 1.401542 17 C 4.944755 5.057742 4.761486 3.849465 2.402906 18 C 5.338755 5.808377 5.141906 4.381491 2.810766 19 C 5.168139 5.644196 4.468679 3.879776 2.439619 20 C 4.617326 4.717336 3.187710 2.598335 1.398761 21 C 5.723050 4.671665 2.498951 1.486052 2.456226 22 C 6.867157 5.528857 3.557635 2.580365 3.657042 23 C 8.846564 7.172614 5.619311 4.756435 5.902626 24 C 9.056883 7.609501 5.669600 4.815021 5.817363 25 C 10.423033 9.036157 6.991503 6.187870 7.096970 26 C 11.524931 9.997952 8.111430 7.324924 8.308325 27 C 12.794765 11.323655 9.350144 8.588072 9.508563 28 C 13.071213 11.774075 9.614650 8.875330 9.665352 29 C 12.116812 10.976013 8.696091 7.968698 8.651593 30 C 10.771984 9.605363 7.352682 6.592472 7.317903 31 C 14.447430 13.184056 10.989905 10.272847 11.022344 32 H 1.081500 3.141321 4.475440 5.326801 5.009699 33 H 3.157214 1.079707 2.862735 3.405624 4.219810 34 H 4.569660 3.820707 3.856077 2.805706 2.181775 35 H 6.122084 6.762942 6.214879 5.467010 3.896433 36 H 6.010252 5.286013 2.908066 2.197288 2.686538 37 H 9.667034 7.885507 6.530100 5.704006 6.867438 38 H 11.490578 9.827315 8.153980 7.370798 8.444369 39 H 13.654777 12.101084 10.227728 9.473572 10.438063 40 H 12.512800 11.521017 9.150071 8.461836 9.022398 41 H 10.080149 9.075685 6.725096 5.985001 6.585657 42 H 3.759660 3.343618 1.087051 2.183930 2.840324 43 H 4.118105 2.776434 1.092102 2.162467 3.509302 16 17 18 19 20 16 C 0.000000 17 C 1.389998 0.000000 18 C 2.440743 1.398366 0.000000 19 C 2.810614 2.399745 1.388520 0.000000 20 C 2.397602 2.723537 2.374669 1.371192 0.000000 21 C 3.578144 4.712402 5.019722 4.308527 3.025961 22 C 4.544649 5.718880 6.144914 5.539293 4.329854 23 C 6.512605 7.713195 8.316297 7.866707 6.716287 24 C 6.616568 7.708593 8.082617 7.465922 6.357826 25 C 7.927199 8.931501 9.187059 8.507644 7.476579 26 C 9.050186 10.091605 10.440787 9.830546 8.790029 27 C 10.280442 11.259959 11.519473 10.864048 9.879517 28 C 10.523369 11.401906 11.491961 10.741960 9.839388 29 C 9.580862 10.394728 10.370498 9.549662 8.689992 30 C 8.251742 9.121791 9.164637 8.363376 7.435807 31 C 11.886513 12.717796 12.747315 11.976794 11.126405 32 H 5.087989 5.352101 5.602299 5.501208 5.183163 33 H 4.368047 5.522884 6.420442 6.306677 5.294164 34 H 1.082585 2.133739 3.405929 3.891871 3.399647 35 H 3.404757 2.141289 1.089577 2.180531 3.382085 36 H 3.963996 4.877570 4.875989 3.929584 2.712763 37 H 7.375827 8.584043 9.264660 8.883521 7.746297 38 H 9.090819 10.200171 10.686155 10.165327 9.082278 39 H 11.159054 12.163222 12.483306 11.870471 10.874226 40 H 9.996412 10.713084 10.549723 9.664203 8.896046 41 H 7.589824 8.390867 8.320275 7.446114 6.558993 42 H 4.076653 5.031726 5.114965 4.194391 2.942986 43 H 4.483427 5.720190 6.183064 5.515463 4.197854 21 22 23 24 25 21 C 0.000000 22 C 1.382183 0.000000 23 C 3.805611 2.438568 0.000000 24 C 3.540234 2.236130 1.408846 0.000000 25 C 4.822296 3.621685 2.562538 1.475568 0.000000 26 C 6.043603 4.749423 3.027467 2.514797 1.405286 27 C 7.245553 6.010296 4.415578 3.787288 2.428156 28 C 7.443299 6.358479 5.234129 4.279414 2.804031 29 C 6.495921 5.572447 4.986451 3.768765 2.428381 30 C 5.126610 4.185394 3.809752 2.487807 1.406074 31 C 8.826344 7.775566 6.641385 5.712194 4.236832 32 H 6.657094 7.854191 9.891387 10.057897 11.405308 33 H 4.674272 5.283059 6.611799 7.222319 8.668677 34 H 3.901132 4.644022 6.317735 6.649680 8.023798 35 H 6.058599 7.146113 9.270086 9.004646 10.050603 36 H 1.084082 2.088230 4.471280 3.878163 4.939915 37 H 4.852374 3.501341 1.080825 2.240812 2.946105 38 H 6.226252 4.863758 2.719471 2.752456 2.170101 39 H 8.179203 6.897421 5.066531 4.661864 3.410645 40 H 6.976268 6.213187 5.931731 4.635990 3.411521 41 H 4.499870 3.799425 4.087344 2.679742 2.153192 42 H 2.703827 3.885334 6.094626 5.902696 7.098832 43 H 2.758128 3.451497 5.177323 5.350220 6.665767 26 27 28 29 30 26 C 0.000000 27 C 1.388869 0.000000 28 C 2.416969 1.405009 0.000000 29 C 2.797753 2.434219 1.405896 0.000000 30 C 2.422980 2.797076 2.416470 1.387796 0.000000 31 C 3.726399 2.457324 1.432802 2.458850 3.726332 32 H 12.538069 13.792184 14.021423 13.024135 11.692997 33 H 9.516560 10.870038 11.436183 10.748352 9.379038 34 H 9.032216 10.317097 10.699744 9.870282 8.521686 35 H 11.301144 12.335999 12.256587 11.118098 9.964876 36 H 6.271395 7.347299 7.339190 6.243339 4.940206 37 H 2.888803 4.225216 5.278932 5.317582 4.327436 38 H 1.083855 2.130934 3.390950 3.881476 3.413479 39 H 2.149211 1.083947 2.161464 3.416302 3.881015 40 H 3.881874 3.416053 2.161970 1.084131 2.149133 41 H 3.402122 3.880240 3.400762 2.146192 1.083202 42 H 8.305364 9.458031 9.570879 8.549250 7.259787 43 H 7.677857 8.929920 9.290954 8.479478 7.152531 31 32 33 34 35 31 C 0.000000 32 H 15.384138 0.000000 33 H 12.856591 4.172058 0.000000 34 H 12.089489 5.300532 3.921942 0.000000 35 H 13.470060 6.239385 7.399556 4.269557 0.000000 36 H 8.659918 6.851477 5.457199 4.524087 5.862621 37 H 6.613476 10.726824 7.219424 7.073732 10.204454 38 H 4.586329 12.532355 9.242905 8.944654 11.573808 39 H 2.679917 14.670794 11.581687 11.127687 13.301475 40 H 2.681384 13.371040 11.379979 10.385733 11.240314 41 H 4.602179 10.956140 8.960990 7.973473 9.106158 42 H 10.896732 4.603694 3.842442 4.549415 6.150487 43 H 10.667917 5.145386 2.774384 4.544639 7.264128 36 37 38 39 40 36 H 0.000000 37 H 5.549300 0.000000 38 H 6.626140 2.215098 0.000000 39 H 8.347346 4.664499 2.451799 0.000000 40 H 6.566385 6.342644 4.965564 4.311499 0.000000 41 H 4.134006 4.814713 4.308456 4.964185 2.477398 42 H 2.688963 7.067809 8.478539 10.389384 8.886931 43 H 3.310091 6.007126 7.641919 9.750493 9.011501 41 42 43 41 H 0.000000 42 H 6.525031 0.000000 43 H 6.646151 1.781529 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): 0.3099566 0.0578092 0.0546222 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 2787.7186401454 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67606.chk" B after Tr= 0.000057 -0.000032 0.000018 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= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2022. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1989 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2022. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2867 1378. Error on total polarization charges = 0.01037 SCF Done: E(RB3LYP) = -1754.75193615 A.U. after 6 cycles NFock= 6 Conv=0.12D-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 -0.000001025 -0.000000154 -0.000000406 2 9 -0.000000608 0.000002258 0.000000221 3 9 0.000001080 0.000000041 0.000000426 4 8 -0.000001009 0.000000110 -0.000000336 5 1 -0.000001106 0.000000575 -0.000000297 6 7 -0.000001234 -0.000000542 -0.000000582 7 7 -0.000000195 -0.000000569 -0.000000174 8 7 -0.000000508 -0.000000630 -0.000000324 9 7 0.000000244 -0.000000191 0.000000070 10 7 0.000001669 -0.000000589 0.000000485 11 6 -0.000000631 -0.000000538 -0.000000340 12 6 -0.000001247 -0.000000638 -0.000000586 13 6 -0.000000204 -0.000000730 -0.000000227 14 6 -0.000000302 -0.000000015 -0.000000142 15 6 -0.000000021 0.000000584 0.000000118 16 6 -0.000000454 0.000001182 0.000000062 17 6 -0.000000189 0.000001723 0.000000278 18 6 0.000000490 0.000001713 0.000000536 19 6 0.000000911 0.000001167 0.000000557 20 6 0.000000656 0.000000598 0.000000340 21 6 0.000000077 -0.000000087 0.000000018 22 6 -0.000000176 -0.000000138 -0.000000089 23 6 -0.000000805 -0.000000250 -0.000000353 24 6 -0.000000075 -0.000000258 -0.000000097 25 6 0.000000276 -0.000000332 0.000000040 26 6 -0.000000054 -0.000000437 -0.000000120 27 6 0.000000305 -0.000000546 0.000000001 28 6 0.000001002 -0.000000474 0.000000263 29 6 0.000001340 -0.000000329 0.000000392 30 6 0.000000981 -0.000000302 0.000000290 31 6 0.000001339 -0.000000493 0.000000491 32 1 -0.000000496 -0.000000458 -0.000000272 33 1 -0.000001588 -0.000000691 -0.000000729 34 1 -0.000000989 0.000001202 -0.000000131 35 1 0.000000687 0.000002183 0.000000691 36 1 0.000000624 -0.000000103 0.000000211 37 1 -0.000001162 -0.000000290 -0.000000499 38 1 -0.000000597 -0.000000466 -0.000000315 39 1 0.000000034 -0.000000584 -0.000000096 40 1 0.000001874 -0.000000316 0.000000642 41 1 0.000001235 -0.000000211 0.000000424 42 1 0.000000300 -0.000000859 -0.000000053 43 1 -0.000000447 -0.000001117 -0.000000389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002258 RMS 0.000000713 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 0.000000009 Search for a local minimum. Step number 37 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 37 DE= -6.32D-11 DEPred=-1.67D-11 R= 3.79D+00 Trust test= 3.79D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00036 0.00296 0.00343 0.00654 0.00909 Eigenvalues --- 0.01198 0.01463 0.01503 0.01602 0.01734 Eigenvalues --- 0.01757 0.01792 0.01953 0.01992 0.02016 Eigenvalues --- 0.02019 0.02081 0.02083 0.02088 0.02128 Eigenvalues --- 0.02130 0.02149 0.02159 0.02166 0.02244 Eigenvalues --- 0.02310 0.02324 0.02410 0.02430 0.02442 Eigenvalues --- 0.02519 0.03841 0.04518 0.04743 0.05209 Eigenvalues --- 0.05470 0.06467 0.06617 0.07138 0.07477 Eigenvalues --- 0.07829 0.08260 0.09413 0.11697 0.12872 Eigenvalues --- 0.14452 0.15282 0.15811 0.15960 0.15984 Eigenvalues --- 0.16001 0.16004 0.16008 0.16058 0.16122 Eigenvalues --- 0.16259 0.17570 0.18764 0.19709 0.22035 Eigenvalues --- 0.22463 0.22918 0.23095 0.23304 0.23789 Eigenvalues --- 0.23965 0.24165 0.24275 0.24652 0.24984 Eigenvalues --- 0.25029 0.25093 0.25354 0.25757 0.25927 Eigenvalues --- 0.26624 0.28374 0.31195 0.33239 0.34013 Eigenvalues --- 0.34436 0.34634 0.34971 0.35038 0.35284 Eigenvalues --- 0.35385 0.35405 0.35485 0.35573 0.35700 Eigenvalues --- 0.35943 0.36010 0.36295 0.36507 0.38525 Eigenvalues --- 0.39265 0.39622 0.40398 0.41349 0.41911 Eigenvalues --- 0.42294 0.42501 0.44209 0.44839 0.44953 Eigenvalues --- 0.45633 0.45946 0.46122 0.46206 0.47748 Eigenvalues --- 0.48205 0.49348 0.50452 0.50601 0.51096 Eigenvalues --- 0.52192 0.52938 0.53499 0.54318 0.55615 Eigenvalues --- 0.58802 0.65456 1.25631 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-9.43982886D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.88969 0.11031 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000462 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 3.38087 -0.00000 0.00000 -0.00000 -0.00000 3.38087 R2 3.20038 -0.00000 -0.00000 -0.00000 -0.00000 3.20038 R3 2.56536 -0.00000 -0.00000 0.00000 0.00000 2.56536 R4 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R5 1.83168 -0.00000 0.00000 -0.00000 -0.00000 1.83168 R6 2.68140 -0.00000 0.00000 -0.00000 -0.00000 2.68140 R7 2.57928 -0.00000 0.00000 -0.00000 -0.00000 2.57928 R8 2.50307 0.00000 -0.00000 0.00000 0.00000 2.50307 R9 2.57742 -0.00000 0.00000 -0.00000 -0.00000 2.57742 R10 2.50223 0.00000 -0.00000 0.00000 0.00000 2.50223 R11 2.55467 0.00000 0.00000 0.00000 0.00000 2.55467 R12 2.73975 -0.00000 0.00000 -0.00000 -0.00000 2.73975 R13 2.54516 0.00000 0.00000 0.00000 0.00000 2.54516 R14 2.53667 -0.00000 -0.00000 -0.00000 -0.00000 2.53667 R15 2.19940 -0.00000 -0.00000 -0.00000 -0.00000 2.19940 R16 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R17 2.04035 0.00000 -0.00000 0.00000 0.00000 2.04035 R18 2.94788 -0.00000 0.00000 0.00000 0.00000 2.94788 R19 2.05423 -0.00000 0.00000 -0.00000 -0.00000 2.05423 R20 2.06377 0.00000 -0.00000 -0.00000 -0.00000 2.06377 R21 2.96833 0.00000 -0.00000 -0.00000 -0.00000 2.96833 R22 2.80823 0.00000 0.00000 0.00000 0.00000 2.80823 R23 2.64853 -0.00000 -0.00000 -0.00000 -0.00000 2.64853 R24 2.64328 0.00000 -0.00000 -0.00000 -0.00000 2.64328 R25 2.62671 -0.00000 0.00000 -0.00000 -0.00000 2.62671 R26 2.04579 -0.00000 -0.00000 -0.00000 -0.00000 2.04579 R27 2.64253 -0.00000 -0.00000 -0.00000 -0.00000 2.64253 R28 2.62392 -0.00000 0.00000 0.00000 0.00000 2.62392 R29 2.05900 -0.00000 0.00000 -0.00000 -0.00000 2.05900 R30 2.59118 0.00000 -0.00000 0.00000 0.00000 2.59118 R31 2.61195 -0.00000 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1.78548 -0.00000 0.00000 -0.00000 -0.00000 1.78548 A5 1.91153 0.00000 -0.00000 0.00000 0.00000 1.91153 A6 2.11329 -0.00000 0.00000 -0.00000 -0.00000 2.11329 A7 2.25807 0.00000 0.00000 0.00000 0.00000 2.25807 A8 1.96369 -0.00000 -0.00000 -0.00000 -0.00000 1.96369 A9 2.01093 0.00000 -0.00000 0.00000 0.00000 2.01093 A10 2.15051 0.00000 -0.00000 0.00000 0.00000 2.15051 A11 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A12 1.92760 -0.00000 0.00000 -0.00000 -0.00000 1.92760 A13 2.21428 0.00000 0.00000 -0.00000 -0.00000 2.21428 A14 2.14131 0.00000 -0.00000 0.00000 0.00000 2.14131 A15 1.96616 -0.00000 0.00000 -0.00000 -0.00000 1.96616 A16 1.87670 -0.00000 0.00000 -0.00000 -0.00000 1.87670 A17 1.90434 0.00000 -0.00000 0.00000 0.00000 1.90434 A18 1.91813 -0.00000 -0.00000 -0.00000 -0.00000 1.91813 A19 1.88410 0.00000 -0.00000 0.00000 0.00000 1.88410 A20 1.91422 -0.00000 -0.00000 0.00000 0.00000 1.91422 A21 1.83070 0.00000 -0.00000 0.00000 0.00000 1.83070 A22 1.95395 0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.789053D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176896 5.333947 7.729719 2 9 0 -0.350506 7.448525 1.367929 3 9 0 2.902440 10.173571 4.808662 4 8 0 2.671195 5.922598 5.014292 5 1 0 1.722954 5.726710 4.969840 6 7 0 5.256293 6.050383 1.667014 7 7 0 4.960323 8.130622 2.527989 8 7 0 4.756945 7.180632 3.485281 9 7 0 1.853776 7.720682 8.754306 10 7 0 -0.051503 9.152093 15.999183 11 6 0 5.255745 7.400079 1.463875 12 6 0 4.935174 5.952826 2.948357 13 6 0 4.377394 7.547840 4.835490 14 6 0 2.858724 7.325537 5.114172 15 6 0 1.977445 8.111032 4.077988 16 6 0 1.169530 7.414278 3.169072 17 6 0 0.428359 8.136699 2.241243 18 6 0 0.421211 9.534890 2.220255 19 6 0 1.247313 10.222941 3.098964 20 6 0 2.010616 9.506261 3.984349 21 6 0 2.502946 7.840378 6.462027 22 6 0 2.170146 7.117724 7.592268 23 6 0 1.760359 5.492570 9.363584 24 6 0 1.630394 6.842627 9.744770 25 6 0 1.271557 7.317343 11.095023 26 6 0 1.088421 6.424430 12.164601 27 6 0 0.748273 6.891508 13.427571 28 6 0 0.585675 8.270617 13.641280 29 6 0 0.768309 9.172801 12.578617 30 6 0 1.107936 8.695542 11.320502 31 6 0 0.234193 8.756812 14.942431 32 1 0 5.484995 7.855737 0.510218 33 1 0 4.821781 5.044171 3.520419 34 1 0 1.137893 6.332757 3.132982 35 1 0 -0.268749 10.037043 1.542779 36 1 0 2.502326 8.917308 6.586355 37 1 0 1.621860 4.613964 9.977631 38 1 0 1.212961 5.356982 12.023941 39 1 0 0.609497 6.195979 14.247279 40 1 0 0.643179 10.236871 12.744256 41 1 0 1.249209 9.385957 10.497887 42 1 0 4.629144 8.596410 4.972607 43 1 0 4.942370 6.938323 5.543994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164606 0.000000 3 F 5.699207 5.463166 0.000000 4 O 2.822125 4.975449 4.262222 0.000000 5 H 2.824404 4.498627 4.603449 0.969282 0.000000 6 N 6.837570 5.786230 5.693088 4.231232 4.847464 7 N 6.528924 5.478677 3.689172 4.036976 4.714020 8 N 5.299260 5.535431 3.761411 2.875913 3.677350 9 N 2.617382 7.713073 4.762821 4.229537 4.279629 10 N 9.376995 14.733131 11.618819 11.769051 11.684535 11 C 7.280729 5.607282 4.941448 4.633391 5.250958 12 C 5.554505 5.716055 5.040579 3.065061 3.802088 13 C 4.256768 5.864033 3.011756 2.363154 3.221896 14 C 3.357440 4.934432 2.864707 1.418937 1.966482 15 C 4.592072 3.633551 2.375620 2.479354 2.558350 16 C 5.112931 2.357074 3.647592 2.808014 2.529215 17 C 6.405948 1.357532 4.106283 4.197899 3.863840 18 C 7.147345 2.382210 3.642013 5.090945 4.874113 19 C 6.797814 3.639628 2.380115 4.918218 4.893107 20 C 5.609247 4.081033 1.385693 3.786792 3.916497 21 C 2.827641 5.851972 2.887386 2.408761 2.702333 22 C 1.789078 6.723504 4.197966 2.885366 3.002004 23 C 1.693571 8.497766 6.630493 4.464403 4.400138 24 C 2.575891 8.629168 6.089208 4.930228 4.904467 25 C 4.009834 9.862284 7.094798 6.393715 6.344426 26 C 4.694902 10.940174 8.453198 7.340567 7.256310 27 C 6.077210 12.122399 9.470901 8.684451 8.593019 28 C 6.789887 12.336426 9.327582 9.180823 9.108169 29 C 6.342928 11.397562 8.119622 8.450078 8.407163 30 C 5.033559 10.135868 6.914396 7.064084 7.037266 31 C 8.216649 13.649930 10.574499 10.608473 10.528557 32 H 8.332115 5.912238 5.524361 5.651653 6.210791 33 H 4.979718 6.096449 5.626206 2.761940 3.488468 34 H 4.817379 2.564309 4.546799 2.461417 2.020800 35 H 8.147301 2.595704 4.554237 6.133786 5.855817 36 H 3.775402 6.126006 2.213252 3.386471 3.660663 37 H 2.424778 9.276418 7.698530 5.239118 5.130925 38 H 4.401141 10.971307 8.838220 7.182030 7.082170 39 H 6.758582 12.975675 10.496015 9.464322 9.355794 40 H 7.178896 11.755131 8.251177 9.081749 9.052570 41 H 4.994211 9.469365 5.976687 6.639783 6.646339 42 H 4.925328 6.253660 2.344317 3.314299 4.084254 43 H 3.872888 6.761240 3.894722 2.543721 3.487448 6 7 8 9 10 6 N 0.000000 7 N 2.270742 0.000000 8 N 2.198387 1.363910 0.000000 9 N 8.037209 6.970344 6.040088 0.000000 10 N 15.595011 14.409541 13.550113 7.626747 0.000000 11 C 1.364897 1.324125 2.093571 8.051494 15.572784 12 C 1.324566 2.218139 1.351874 6.806568 14.332701 13 C 3.613043 2.450306 1.449815 4.664294 12.116798 14 C 4.388309 3.428298 2.505499 3.796924 11.414429 15 C 4.561788 3.361613 2.990412 4.694211 12.137353 16 C 4.562677 3.910785 3.608895 5.635327 13.004718 17 C 5.290690 4.541030 4.604167 6.680185 13.803702 18 C 5.985472 4.761323 5.093270 6.930902 13.792347 19 C 5.960926 4.300029 4.660729 6.213854 13.009585 20 C 5.277078 3.565689 3.633172 5.095624 12.195655 21 C 5.811811 4.647536 3.791674 2.385433 9.960078 22 C 6.765512 5.870091 4.854155 1.346841 8.930319 23 C 8.471712 7.995277 6.810546 2.311802 7.791413 24 C 8.889597 8.051663 7.005053 1.342348 6.876052 25 C 10.313615 9.362825 8.371068 2.445530 5.400702 26 C 11.300902 10.524590 9.453068 3.727754 4.841859 27 C 12.623012 11.750645 10.723906 4.873302 3.516117 28 C 13.043280 11.944136 11.033216 5.078683 2.596672 29 C 12.204695 10.939572 10.127522 4.232286 3.517498 30 C 10.834923 9.616044 8.775015 2.844643 4.841776 31 C 14.449323 13.298375 12.417967 6.479931 1.163870 32 H 2.156335 2.102913 3.136371 9.009383 16.499739 33 H 2.153224 3.245041 2.137734 6.585312 14.012261 34 H 4.380642 4.267236 3.733704 5.834218 13.225068 35 H 6.814322 5.652280 6.098360 7.866178 14.485094 36 H 6.324833 4.809465 4.209039 2.559793 9.755946 37 H 9.183613 8.888722 7.652917 3.346940 7.723591 38 H 11.139806 10.578700 9.423069 4.085124 5.639529 39 H 13.411822 12.649675 11.575468 5.834870 3.499243 40 H 12.708768 11.289204 10.582641 4.869955 3.500553 41 H 10.255101 8.880738 8.145201 2.485703 5.657809 42 H 4.219303 2.510537 2.057401 4.771877 11.991773 43 H 3.989731 3.243175 2.081200 4.523008 11.796208 11 12 13 14 15 11 C 0.000000 12 C 2.097855 0.000000 13 C 3.487280 2.533073 0.000000 14 C 4.367601 3.299506 1.559949 0.000000 15 C 4.252798 3.831720 2.578905 1.570775 0.000000 16 C 4.427759 4.045322 3.617344 2.577725 1.401542 17 C 4.944752 5.057736 4.761486 3.849465 2.402906 18 C 5.338750 5.808371 5.141906 4.381491 2.810766 19 C 5.168133 5.644190 4.468679 3.879776 2.439619 20 C 4.617321 4.717332 3.187709 2.598335 1.398761 21 C 5.723049 4.671666 2.498951 1.486052 2.456226 22 C 6.867157 5.528858 3.557635 2.580365 3.657042 23 C 8.846566 7.172617 5.619310 4.756435 5.902627 24 C 9.056884 7.609503 5.669600 4.815021 5.817363 25 C 10.423033 9.036159 6.991502 6.187870 7.096971 26 C 11.524930 9.997953 8.111427 7.324923 8.308327 27 C 12.794763 11.323656 9.350141 8.588072 9.508565 28 C 13.071212 11.774077 9.614649 8.875330 9.665353 29 C 12.116811 10.976015 8.696092 7.968698 8.651593 30 C 10.771984 9.605366 7.352683 6.592473 7.317903 31 C 14.447428 13.184058 10.989904 10.272847 11.022345 32 H 1.081500 3.141321 4.475440 5.326801 5.009697 33 H 3.157214 1.079707 2.862735 3.405624 4.219807 34 H 4.569661 3.820704 3.856077 2.805706 2.181775 35 H 6.122078 6.762935 6.214879 5.467010 3.896433 36 H 6.010250 5.286013 2.908066 2.197288 2.686539 37 H 9.667036 7.885511 6.530100 5.704006 6.867438 38 H 11.490576 9.827315 8.153976 7.370797 8.444371 39 H 13.654776 12.101084 10.227725 9.473572 10.438065 40 H 12.512800 11.521020 9.150073 8.461837 9.022398 41 H 10.080149 9.075689 6.725099 5.985002 6.585656 42 H 3.759660 3.343618 1.087051 2.183930 2.840325 43 H 4.118105 2.776434 1.092102 2.162467 3.509302 16 17 18 19 20 16 C 0.000000 17 C 1.389998 0.000000 18 C 2.440743 1.398366 0.000000 19 C 2.810614 2.399745 1.388520 0.000000 20 C 2.397602 2.723537 2.374669 1.371192 0.000000 21 C 3.578144 4.712402 5.019723 4.308528 3.025962 22 C 4.544650 5.718881 6.144915 5.539294 4.329855 23 C 6.512605 7.713196 8.316298 7.866708 6.716288 24 C 6.616569 7.708594 8.082618 7.465923 6.357827 25 C 7.927200 8.931503 9.187061 8.507646 7.476581 26 C 9.050189 10.091609 10.440792 9.830549 8.790031 27 C 10.280445 11.259963 11.519477 10.864051 9.879519 28 C 10.523371 11.401908 11.491964 10.741963 9.839390 29 C 9.580863 10.394728 10.370499 9.549663 8.689993 30 C 8.251742 9.121791 9.164638 8.363376 7.435808 31 C 11.886515 12.717799 12.747319 11.976797 11.126407 32 H 5.087988 5.352098 5.602293 5.501201 5.183158 33 H 4.368042 5.522878 6.420436 6.306672 5.294160 34 H 1.082585 2.133739 3.405929 3.891871 3.399647 35 H 3.404757 2.141289 1.089577 2.180531 3.382085 36 H 3.963997 4.877570 4.875990 3.929585 2.712763 37 H 7.375828 8.584043 9.264661 8.883522 7.746298 38 H 9.090823 10.200177 10.686161 10.165331 9.082280 39 H 11.159058 12.163228 12.483312 11.870475 10.874229 40 H 9.996411 10.713083 10.549722 9.664204 8.896047 41 H 7.589822 8.390864 8.320273 7.446113 6.558993 42 H 4.076654 5.031728 5.114967 4.194392 2.942987 43 H 4.483426 5.720189 6.183063 5.515463 4.197854 21 22 23 24 25 21 C 0.000000 22 C 1.382183 0.000000 23 C 3.805611 2.438568 0.000000 24 C 3.540234 2.236129 1.408846 0.000000 25 C 4.822296 3.621685 2.562538 1.475568 0.000000 26 C 6.043603 4.749422 3.027467 2.514797 1.405286 27 C 7.245553 6.010296 4.415578 3.787288 2.428156 28 C 7.443299 6.358479 5.234129 4.279414 2.804031 29 C 6.495921 5.572447 4.986451 3.768765 2.428381 30 C 5.126611 4.185395 3.809751 2.487807 1.406074 31 C 8.826344 7.775566 6.641384 5.712194 4.236832 32 H 6.657093 7.854191 9.891389 10.057897 11.405307 33 H 4.674273 5.283062 6.611804 7.222322 8.668681 34 H 3.901132 4.644023 6.317736 6.649681 8.023800 35 H 6.058600 7.146114 9.270087 9.004648 10.050606 36 H 1.084082 2.088230 4.471280 3.878163 4.939915 37 H 4.852374 3.501341 1.080825 2.240812 2.946105 38 H 6.226251 4.863758 2.719471 2.752456 2.170101 39 H 8.179202 6.897421 5.066531 4.661864 3.410645 40 H 6.976268 6.213187 5.931730 4.635990 3.411521 41 H 4.499871 3.799425 4.087344 2.679741 2.153192 42 H 2.703826 3.885332 6.094623 5.902694 7.098829 43 H 2.758129 3.451498 5.177322 5.350220 6.665767 26 27 28 29 30 26 C 0.000000 27 C 1.388869 0.000000 28 C 2.416969 1.405009 0.000000 29 C 2.797753 2.434219 1.405896 0.000000 30 C 2.422980 2.797076 2.416470 1.387796 0.000000 31 C 3.726400 2.457324 1.432802 2.458850 3.726332 32 H 12.538068 13.792182 14.021421 13.024133 11.692996 33 H 9.516563 10.870040 11.436187 10.748357 9.379043 34 H 9.032219 10.317100 10.699746 9.870282 8.521686 35 H 11.301150 12.336004 12.256591 11.118100 9.964876 36 H 6.271394 7.347298 7.339191 6.243340 4.940207 37 H 2.888803 4.225216 5.278931 5.317582 4.327435 38 H 1.083855 2.130934 3.390950 3.881476 3.413479 39 H 2.149211 1.083947 2.161464 3.416302 3.881015 40 H 3.881874 3.416053 2.161970 1.084131 2.149133 41 H 3.402122 3.880240 3.400762 2.146192 1.083202 42 H 8.305359 9.458026 9.570876 8.549249 7.259786 43 H 7.677854 8.929917 9.290955 8.479481 7.152534 31 32 33 34 35 31 C 0.000000 32 H 15.384136 0.000000 33 H 12.856595 4.172058 0.000000 34 H 12.089491 5.300534 3.921938 0.000000 35 H 13.470064 6.239379 7.399549 4.269557 0.000000 36 H 8.659919 6.851474 5.457199 4.524087 5.862621 37 H 6.613475 10.726826 7.219429 7.073732 10.204455 38 H 4.586329 12.532353 9.242906 8.944658 11.573815 39 H 2.679917 14.670792 11.581689 11.127691 13.301482 40 H 2.681384 13.371039 11.379984 10.385732 11.240313 41 H 4.602180 10.956139 8.960995 7.973471 9.106156 42 H 10.896729 4.603694 3.842443 4.549416 6.150488 43 H 10.667917 5.145385 2.774384 4.544638 7.264128 36 37 38 39 40 36 H 0.000000 37 H 5.549300 0.000000 38 H 6.626139 2.215098 0.000000 39 H 8.347346 4.664499 2.451799 0.000000 40 H 6.566386 6.342643 4.965564 4.311499 0.000000 41 H 4.134007 4.814712 4.308456 4.964186 2.477398 42 H 2.688961 7.067807 8.478532 10.389378 8.886932 43 H 3.310092 6.007126 7.641914 9.750489 9.011506 41 42 43 41 H 0.000000 42 H 6.525033 0.000000 43 H 6.646157 1.781529 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): 0.3099569 0.0578092 0.0546222 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 2787.7187238057 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67606.chk" B after Tr= -0.000005 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3432. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 944 575. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 108. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2501 1745. Error on total polarization charges = 0.01037 SCF Done: E(RB3LYP) = -1754.75193615 A.U. after 2 cycles NFock= 2 Conv=0.42D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001032 -0.000000185 -0.000000450 2 9 -0.000000595 0.000002282 0.000000253 3 9 0.000001108 0.000000036 0.000000414 4 8 -0.000000974 0.000000089 -0.000000389 5 1 -0.000001144 0.000000566 -0.000000302 6 7 -0.000001297 -0.000000531 -0.000000721 7 7 -0.000000140 -0.000000682 -0.000000049 8 7 -0.000000595 -0.000000587 -0.000000335 9 7 0.000000243 -0.000000133 0.000000043 10 7 0.000001670 -0.000000594 0.000000471 11 6 -0.000000611 -0.000000563 -0.000000385 12 6 -0.000001141 -0.000000536 -0.000000460 13 6 -0.000000223 -0.000000719 -0.000000314 14 6 -0.000000242 -0.000000007 -0.000000144 15 6 -0.000000048 0.000000606 0.000000106 16 6 -0.000000480 0.000001184 0.000000037 17 6 -0.000000160 0.000001768 0.000000275 18 6 0.000000576 0.000001804 0.000000588 19 6 0.000000878 0.000000858 0.000000541 20 6 0.000000561 0.000000748 0.000000320 21 6 0.000000089 -0.000000075 -0.000000036 22 6 -0.000000174 -0.000000148 -0.000000015 23 6 -0.000000780 -0.000000254 -0.000000301 24 6 -0.000000111 -0.000000311 -0.000000060 25 6 0.000000275 -0.000000322 0.000000046 26 6 -0.000000059 -0.000000432 -0.000000103 27 6 0.000000298 -0.000000539 -0.000000007 28 6 0.000001006 -0.000000491 0.000000246 29 6 0.000001348 -0.000000327 0.000000395 30 6 0.000000983 -0.000000293 0.000000294 31 6 0.000001335 -0.000000483 0.000000516 32 1 -0.000000500 -0.000000461 -0.000000283 33 1 -0.000001587 -0.000000719 -0.000000715 34 1 -0.000000989 0.000001199 -0.000000127 35 1 0.000000677 0.000002171 0.000000707 36 1 0.000000618 -0.000000067 0.000000218 37 1 -0.000001166 -0.000000309 -0.000000487 38 1 -0.000000604 -0.000000480 -0.000000321 39 1 0.000000025 -0.000000583 -0.000000098 40 1 0.000001880 -0.000000313 0.000000647 41 1 0.000001244 -0.000000207 0.000000424 42 1 0.000000310 -0.000000849 -0.000000053 43 1 -0.000000474 -0.000001111 -0.000000386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002282 RMS 0.000000714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000031 Search for a local minimum. Step number 38 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 38 Trust test= 0.00D+00 RLast= 1.66D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00032 0.00303 0.00343 0.00654 0.00911 Eigenvalues --- 0.01201 0.01462 0.01501 0.01603 0.01734 Eigenvalues --- 0.01758 0.01793 0.01954 0.02003 0.02017 Eigenvalues --- 0.02019 0.02081 0.02083 0.02088 0.02128 Eigenvalues --- 0.02130 0.02151 0.02159 0.02166 0.02245 Eigenvalues --- 0.02306 0.02322 0.02410 0.02434 0.02441 Eigenvalues --- 0.02521 0.03851 0.04529 0.04745 0.05216 Eigenvalues --- 0.05475 0.06473 0.06654 0.07146 0.07508 Eigenvalues --- 0.07842 0.08261 0.09420 0.11669 0.12864 Eigenvalues --- 0.14537 0.15365 0.15817 0.15959 0.15985 Eigenvalues --- 0.16001 0.16005 0.16008 0.16062 0.16125 Eigenvalues --- 0.16265 0.17575 0.18890 0.19800 0.22034 Eigenvalues --- 0.22469 0.22916 0.23101 0.23280 0.23791 Eigenvalues --- 0.23956 0.24159 0.24286 0.24657 0.24987 Eigenvalues --- 0.25026 0.25094 0.25364 0.25758 0.25953 Eigenvalues --- 0.26624 0.28384 0.31203 0.33239 0.33989 Eigenvalues --- 0.34440 0.34661 0.35016 0.35037 0.35289 Eigenvalues --- 0.35385 0.35405 0.35493 0.35576 0.35713 Eigenvalues --- 0.35941 0.36009 0.36382 0.36643 0.38526 Eigenvalues --- 0.39278 0.39619 0.40383 0.41359 0.41910 Eigenvalues --- 0.42277 0.42458 0.44240 0.44858 0.44953 Eigenvalues --- 0.45664 0.45964 0.46119 0.46233 0.47853 Eigenvalues --- 0.48239 0.49395 0.50478 0.50592 0.51128 Eigenvalues --- 0.52245 0.52940 0.53484 0.54340 0.55644 Eigenvalues --- 0.58786 0.65458 1.25646 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-8.13556097D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.24014387D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007006 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 3.38087 0.00000 0.00000 -0.00000 -0.00000 3.38087 R2 3.20038 0.00000 0.00000 0.00000 0.00000 3.20039 R3 2.56536 -0.00000 0.00000 0.00000 0.00000 2.56536 R4 2.61858 0.00000 0.00000 -0.00000 -0.00000 2.61858 R5 1.83168 0.00000 0.00000 0.00000 0.00000 1.83168 R6 2.68140 0.00000 0.00000 -0.00000 -0.00000 2.68140 R7 2.57928 -0.00000 0.00000 -0.00000 -0.00000 2.57928 R8 2.50307 0.00000 0.00000 0.00000 0.00000 2.50307 R9 2.57742 -0.00000 0.00000 -0.00000 -0.00000 2.57742 R10 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R11 2.55467 -0.00000 0.00000 -0.00000 -0.00000 2.55467 R12 2.73975 -0.00000 0.00000 -0.00000 -0.00000 2.73975 R13 2.54516 0.00000 0.00000 -0.00000 -0.00000 2.54516 R14 2.53667 0.00000 0.00000 0.00000 0.00000 2.53667 R15 2.19940 -0.00000 0.00000 -0.00000 -0.00000 2.19940 R16 2.04374 0.00000 0.00000 -0.00000 -0.00000 2.04374 R17 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R18 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R19 2.05423 0.00000 0.00000 -0.00000 -0.00000 2.05423 R20 2.06377 -0.00000 0.00000 0.00000 0.00000 2.06377 R21 2.96833 0.00000 0.00000 0.00000 0.00000 2.96834 R22 2.80823 0.00000 0.00000 -0.00000 -0.00000 2.80823 R23 2.64853 0.00000 0.00000 0.00000 0.00000 2.64853 R24 2.64328 0.00000 0.00000 -0.00000 -0.00000 2.64328 R25 2.62671 -0.00000 0.00000 -0.00000 -0.00000 2.62671 R26 2.04579 0.00000 0.00000 -0.00000 -0.00000 2.04579 R27 2.64253 -0.00000 0.00000 -0.00000 -0.00000 2.64253 R28 2.62392 -0.00000 0.00000 -0.00000 -0.00000 2.62392 R29 2.05900 -0.00000 0.00000 -0.00000 -0.00000 2.05900 R30 2.59118 -0.00000 0.00000 0.00000 0.00000 2.59118 R31 2.61195 0.00000 0.00000 0.00000 0.00000 2.61195 R32 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R33 2.66233 0.00000 0.00000 0.00000 0.00000 2.66233 R34 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R35 2.78842 0.00000 0.00000 0.00000 0.00000 2.78842 R36 2.65561 0.00000 0.00000 0.00000 0.00000 2.65561 R37 2.65709 0.00000 0.00000 0.00000 0.00000 2.65709 R38 2.62458 0.00000 0.00000 -0.00000 -0.00000 2.62458 R39 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R40 2.65508 0.00000 0.00000 0.00000 0.00000 2.65508 R41 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 R42 2.65676 0.00000 0.00000 -0.00000 -0.00000 2.65676 R43 2.70760 0.00000 0.00000 0.00000 0.00000 2.70760 R44 2.62255 0.00000 0.00000 -0.00000 -0.00000 2.62255 R45 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R46 2.04696 0.00000 0.00000 -0.00000 -0.00000 2.04696 A1 1.55060 0.00000 0.00000 0.00000 0.00000 1.55060 A2 1.90958 0.00000 0.00000 0.00000 0.00000 1.90958 A3 1.78924 -0.00000 0.00000 -0.00000 -0.00000 1.78924 A4 1.78548 0.00000 0.00000 0.00000 0.00000 1.78548 A5 1.91153 -0.00000 0.00000 0.00000 0.00000 1.91153 A6 2.11329 0.00000 0.00000 -0.00000 -0.00000 2.11329 A7 2.25807 0.00000 0.00000 0.00000 0.00000 2.25807 A8 1.96369 0.00000 0.00000 0.00000 0.00000 1.96370 A9 2.01093 -0.00000 0.00000 0.00000 0.00000 2.01093 A10 2.15051 0.00000 0.00000 0.00000 0.00000 2.15051 A11 2.12173 0.00000 0.00000 -0.00000 -0.00000 2.12173 A12 1.92760 0.00000 0.00000 0.00000 0.00000 1.92760 A13 2.21428 -0.00000 0.00000 -0.00000 -0.00000 2.21428 A14 2.14131 -0.00000 0.00000 0.00000 0.00000 2.14131 A15 1.96616 0.00000 0.00000 -0.00000 -0.00000 1.96616 A16 1.87670 0.00000 0.00000 -0.00000 -0.00000 1.87670 A17 1.90434 -0.00000 0.00000 0.00000 0.00000 1.90434 A18 1.91813 -0.00000 0.00000 -0.00000 -0.00000 1.91813 A19 1.88410 -0.00000 0.00000 -0.00000 -0.00000 1.88410 A20 1.91422 0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83070 -0.00000 0.00000 0.00000 0.00000 1.83070 A22 1.95395 -0.00000 0.00000 -0.00000 -0.00000 1.95395 A23 1.95492 0.00000 0.00000 0.00000 0.00000 1.95492 A24 1.93595 0.00000 0.00000 -0.00000 -0.00000 1.93595 A25 1.92382 0.00000 0.00000 0.00000 0.00000 1.92382 A26 1.86581 -0.00000 0.00000 -0.00000 -0.00000 1.86580 A27 2.09742 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A28 2.12900 0.00000 0.00000 -0.00000 -0.00000 2.12900 A29 2.05571 -0.00000 0.00000 0.00000 0.00000 2.05571 A30 2.07360 -0.00000 0.00000 -0.00000 -0.00000 2.07360 A31 2.13543 0.00000 0.00000 0.00000 0.00000 2.13543 A32 2.07303 0.00000 0.00000 -0.00000 -0.00000 2.07303 A33 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 A34 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A35 2.13224 0.00000 0.00000 0.00000 0.00000 2.13224 A36 2.07479 -0.00000 0.00000 -0.00000 -0.00000 2.07479 A37 2.06392 0.00000 0.00000 0.00000 0.00000 2.06392 A38 2.14344 0.00000 0.00000 -0.00000 -0.00000 2.14344 A39 2.07239 0.00000 0.00000 0.00000 0.00000 2.07239 A40 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 A41 2.08367 0.00000 0.00000 0.00000 0.00000 2.08367 A42 2.15481 -0.00000 0.00000 -0.00000 -0.00000 2.15481 A43 2.23723 0.00000 0.00000 0.00000 0.00000 2.23723 A44 2.03568 -0.00000 0.00000 0.00000 0.00000 2.03568 A45 2.01027 -0.00000 0.00000 -0.00000 -0.00000 2.01027 A46 1.96163 -0.00000 0.00000 -0.00000 -0.00000 1.96163 A47 2.19346 0.00000 0.00000 0.00000 0.00000 2.19346 A48 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A49 1.95354 -0.00000 0.00000 -0.00000 -0.00000 1.95354 A50 2.09841 0.00000 0.00000 -0.00000 -0.00000 2.09841 A51 2.23121 0.00000 0.00000 0.00000 0.00000 2.23121 A52 1.99526 0.00000 0.00000 -0.00000 -0.00000 1.99526 A53 2.10044 -0.00000 0.00000 -0.00000 -0.00000 2.10043 A54 2.18746 0.00000 0.00000 0.00000 0.00000 2.18746 A55 2.12204 0.00000 0.00000 0.00000 0.00000 2.12204 A56 2.08332 -0.00000 0.00000 -0.00000 -0.00000 2.08332 A57 2.07783 0.00000 0.00000 -0.00000 -0.00000 2.07782 A58 2.10639 0.00000 0.00000 0.00000 0.00000 2.10639 A59 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A60 2.06845 -0.00000 0.00000 -0.00000 -0.00000 2.06845 A61 2.09066 -0.00000 0.00000 0.00000 0.00000 2.09066 A62 2.09814 0.00000 0.00000 -0.00000 -0.00000 2.09814 A63 2.09439 -0.00000 0.00000 0.00000 0.00000 2.09439 A64 2.09426 -0.00000 0.00000 -0.00000 -0.00000 2.09426 A65 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A66 2.09500 -0.00000 0.00000 0.00000 0.00000 2.09500 A67 2.09017 -0.00000 0.00000 0.00000 0.00000 2.09017 A68 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A69 2.09935 0.00000 0.00000 -0.00000 -0.00000 2.09935 A70 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A71 2.08035 0.00000 0.00000 -0.00000 -0.00000 2.08035 A72 2.09577 -0.00000 0.00000 -0.00000 -0.00000 2.09577 A73 3.14192 0.00000 0.00000 -0.00000 -0.00000 3.14192 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00679 0.00000 0.00000 0.00000 0.00000 -0.00679 D2 3.08630 0.00000 0.00000 0.00001 0.00001 3.08631 D3 0.00167 -0.00000 0.00000 0.00000 0.00000 0.00167 D4 3.13768 -0.00000 0.00000 0.00001 0.00001 3.13769 D5 -2.91218 -0.00000 0.00000 0.00000 0.00000 -2.91218 D6 -0.81134 0.00000 0.00000 0.00000 0.00000 -0.81134 D7 1.28426 -0.00000 0.00000 0.00000 0.00000 1.28426 D8 0.00207 -0.00000 0.00000 -0.00000 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-3.08495 -0.00000 0.00000 -0.00001 -0.00001 -3.08496 D28 -0.00914 0.00000 0.00000 0.00000 0.00000 -0.00914 D29 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D30 1.13020 -0.00000 0.00000 -0.00000 -0.00000 1.13020 D31 -0.98254 -0.00000 0.00000 -0.00000 -0.00000 -0.98254 D32 -3.04556 -0.00000 0.00000 0.00000 0.00000 -3.04556 D33 -3.06074 -0.00000 0.00000 -0.00000 -0.00000 -3.06074 D34 1.10970 0.00000 0.00000 -0.00000 -0.00000 1.10970 D35 -0.95332 0.00000 0.00000 0.00000 0.00000 -0.95332 D36 -0.97359 -0.00000 0.00000 -0.00000 -0.00000 -0.97360 D37 -3.08634 -0.00000 0.00000 -0.00000 -0.00000 -3.08634 D38 1.13383 0.00000 0.00000 0.00000 0.00000 1.13383 D39 -0.03748 0.00000 0.00000 0.00000 0.00000 -0.03748 D40 -3.12851 -0.00000 0.00000 0.00000 0.00000 -3.12851 D41 2.00090 -0.00000 0.00000 0.00000 0.00000 2.00090 D42 -1.09013 -0.00000 0.00000 0.00000 0.00000 -1.09013 D43 -2.18439 0.00000 0.00000 0.00000 0.00000 -2.18439 D44 1.00776 -0.00000 0.00000 0.00000 0.00000 1.00776 D45 0.12718 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0.00000 -0.00000 -0.00000 -3.11544 D64 0.07357 0.00000 0.00000 0.00000 0.00000 0.07357 D65 0.07352 0.00000 0.00000 0.00000 0.00000 0.07352 D66 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D67 -0.03438 -0.00000 0.00000 -0.00000 -0.00000 -0.03438 D68 3.05751 -0.00000 0.00000 -0.00000 -0.00000 3.05751 D69 3.07036 -0.00000 0.00000 -0.00000 -0.00000 3.07036 D70 -0.03133 0.00000 0.00000 -0.00000 -0.00000 -0.03133 D71 0.06493 -0.00000 0.00000 0.00001 0.00001 0.06494 D72 -3.12947 0.00000 0.00000 0.00001 0.00001 -3.12946 D73 -3.07522 -0.00000 0.00000 0.00000 0.00000 -3.07522 D74 0.01356 -0.00000 0.00000 0.00001 0.00001 0.01357 D75 0.00380 -0.00000 0.00000 -0.00000 -0.00000 0.00380 D76 3.13674 -0.00000 0.00000 0.00000 0.00000 3.13674 D77 -3.13168 -0.00000 0.00000 -0.00001 -0.00001 -3.13169 D78 0.00126 -0.00000 0.00000 -0.00001 -0.00001 0.00125 D79 -3.09312 -0.00000 0.00000 -0.00011 -0.00011 -3.09323 D80 0.04863 -0.00000 0.00000 -0.00011 -0.00011 0.04853 D81 0.05762 -0.00000 0.00000 -0.00011 -0.00011 0.05750 D82 -3.08382 -0.00000 0.00000 -0.00011 -0.00011 -3.08393 D83 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D84 0.00630 -0.00000 0.00000 -0.00001 -0.00001 0.00629 D85 0.00201 0.00000 0.00000 -0.00000 -0.00000 0.00201 D86 -3.13545 -0.00000 0.00000 -0.00001 -0.00001 -3.13546 D87 3.13957 0.00000 0.00000 0.00000 0.00000 3.13957 D88 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D89 -0.00187 0.00000 0.00000 0.00000 0.00000 -0.00187 D90 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D91 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D92 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D93 3.13690 0.00000 0.00000 0.00001 0.00001 3.13691 D94 -0.00335 0.00000 0.00000 0.00001 0.00001 -0.00334 D95 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D96 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D99 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D100 -3.14107 0.00000 0.00000 -0.00000 -0.00000 -3.14107 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.14073 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D106 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000437 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-9.014456D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176941 5.333944 7.729728 2 9 0 -0.350525 7.448475 1.367960 3 9 0 2.902415 10.173573 4.808657 4 8 0 2.671231 5.922595 5.014297 5 1 0 1.722992 5.726695 4.969850 6 7 0 5.256294 6.050413 1.666997 7 7 0 4.960312 8.130649 2.527975 8 7 0 4.756950 7.180657 3.485268 9 7 0 1.853791 7.720677 8.754308 10 7 0 -0.051533 9.152108 15.999168 11 6 0 5.255732 7.400108 1.463858 12 6 0 4.935187 5.952853 2.948343 13 6 0 4.377405 7.547862 4.835480 14 6 0 2.858741 7.325537 5.114175 15 6 0 1.977442 8.111019 4.077995 16 6 0 1.169529 7.414252 3.169088 17 6 0 0.428339 8.136661 2.241265 18 6 0 0.421171 9.534851 2.220276 19 6 0 1.247271 10.222915 3.098975 20 6 0 2.010593 9.506248 3.984354 21 6 0 2.502965 7.840376 6.462030 22 6 0 2.170172 7.117720 7.592273 23 6 0 1.760394 5.492566 9.363592 24 6 0 1.630411 6.842623 9.744773 25 6 0 1.271561 7.317341 11.095022 26 6 0 1.088299 6.424423 12.164573 27 6 0 0.748141 6.891504 13.427539 28 6 0 0.585661 8.270623 13.641272 29 6 0 0.768421 9.172813 12.578636 30 6 0 1.108056 8.695550 11.320524 31 6 0 0.234170 8.756823 14.942419 32 1 0 5.484969 7.855768 0.510199 33 1 0 4.821808 5.044196 3.520406 34 1 0 1.137906 6.332731 3.133000 35 1 0 -0.268803 10.036994 1.542805 36 1 0 2.502333 8.917306 6.586358 37 1 0 1.621911 4.613959 9.977640 38 1 0 1.212737 5.356965 12.023895 39 1 0 0.609266 6.195970 14.247227 40 1 0 0.643381 10.236892 12.744292 41 1 0 1.249425 9.385971 10.497930 42 1 0 4.629142 8.596436 4.972593 43 1 0 4.942396 6.938354 5.543980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164595 0.000000 3 F 5.699209 5.463165 0.000000 4 O 2.822127 4.975449 4.262223 0.000000 5 H 2.824403 4.498624 4.603449 0.969283 0.000000 6 N 6.837577 5.786227 5.693085 4.231230 4.847458 7 N 6.528932 5.478684 3.689172 4.036978 4.714020 8 N 5.299268 5.535434 3.761410 2.875913 3.677348 9 N 2.617382 7.713057 4.762821 4.229537 4.279626 10 N 9.376998 14.733092 11.618809 11.769052 11.684530 11 C 7.280736 5.607286 4.941446 4.633391 5.250956 12 C 5.554513 5.716052 5.040576 3.065058 3.802083 13 C 4.256777 5.864034 3.011756 2.363154 3.221896 14 C 3.357442 4.934432 2.864708 1.418937 1.966482 15 C 4.592069 3.633550 2.375620 2.479355 2.558349 16 C 5.112925 2.357074 3.647592 2.808014 2.529212 17 C 6.405939 1.357532 4.106283 4.197899 3.863838 18 C 7.147337 2.382210 3.642013 5.090945 4.874111 19 C 6.797809 3.639627 2.380115 4.918218 4.893105 20 C 5.609245 4.081033 1.385692 3.786792 3.916496 21 C 2.827641 5.851969 2.887388 2.408761 2.702334 22 C 1.789077 6.723495 4.197968 2.885367 3.002003 23 C 1.693571 8.497746 6.630495 4.464405 4.400134 24 C 2.575891 8.629146 6.089208 4.930229 4.904463 25 C 4.009835 9.862256 7.094796 6.393716 6.344421 26 C 4.694905 10.940099 8.453203 7.340569 7.256287 27 C 6.077213 12.122324 9.470903 8.684452 8.592998 28 C 6.789890 12.336392 9.327574 9.180824 9.108164 29 C 6.342929 11.397572 8.119607 8.450078 8.407173 30 C 5.033560 10.135886 6.914383 7.064085 7.037280 31 C 8.216652 13.649893 10.574490 10.608474 10.528552 32 H 8.332122 5.912244 5.524359 5.651653 6.210790 33 H 4.979726 6.096442 5.626203 2.761934 3.488460 34 H 4.817372 2.564309 4.546799 2.461417 2.020797 35 H 8.147292 2.595705 4.554236 6.133786 5.855815 36 H 3.775402 6.126005 2.213254 3.386472 3.660665 37 H 2.424777 9.276399 7.698531 5.239119 5.130921 38 H 4.401146 10.971196 8.838234 7.182033 7.082133 39 H 6.758586 12.975572 10.496021 9.464324 9.355764 40 H 7.178897 11.755172 8.251154 9.081748 9.052590 41 H 4.994212 9.469429 5.976664 6.639784 6.646370 42 H 4.925337 6.253661 2.344316 3.314299 4.084253 43 H 3.872902 6.761241 3.894722 2.543722 3.487449 6 7 8 9 10 6 N 0.000000 7 N 2.270742 0.000000 8 N 2.198387 1.363910 0.000000 9 N 8.037212 6.970349 6.040094 0.000000 10 N 15.595020 14.409546 13.550122 7.626746 0.000000 11 C 1.364897 1.324125 2.093571 8.051498 15.572790 12 C 1.324566 2.218138 1.351873 6.806573 14.332712 13 C 3.613043 2.450306 1.449815 4.664301 12.116808 14 C 4.388307 3.428299 2.505499 3.796924 11.414426 15 C 4.561785 3.361616 2.990412 4.694204 12.137337 16 C 4.562673 3.910791 3.608896 5.635316 13.004694 17 C 5.290687 4.541037 4.604168 6.680171 13.803669 18 C 5.985469 4.761330 5.093272 6.930888 13.792310 19 C 5.960923 4.300033 4.660730 6.213843 13.009554 20 C 5.277075 3.565691 3.633172 5.095616 12.195635 21 C 5.811810 4.647538 3.791674 2.385433 9.960075 22 C 6.765514 5.870095 4.854160 1.346841 8.930319 23 C 8.471722 7.995287 6.810557 2.311802 7.791418 24 C 8.889605 8.051672 7.005063 1.342348 6.876053 25 C 10.313625 9.362833 8.371079 2.445530 5.400703 26 C 11.300937 10.524625 9.453107 3.727756 4.841859 27 C 12.623044 11.750675 10.723941 4.873303 3.516117 28 C 13.043289 11.944142 11.033226 5.078682 2.596672 29 C 12.204681 10.939554 10.127506 4.232282 3.517498 30 C 10.834907 9.616024 8.774996 2.844638 4.841776 31 C 14.449333 13.298381 12.417977 6.479930 1.163870 32 H 2.156335 2.102913 3.136371 9.009386 16.499743 33 H 2.153224 3.245041 2.137734 6.585317 14.012276 34 H 4.380638 4.267241 3.733705 5.834208 13.225049 35 H 6.814320 5.652287 6.098362 7.866162 14.485049 36 H 6.324831 4.809466 4.209038 2.559791 9.755939 37 H 9.183622 8.888731 7.652927 3.346940 7.723601 38 H 11.139863 10.578759 9.423134 4.085130 5.639528 39 H 13.411869 12.649721 11.575519 5.834872 3.499243 40 H 12.708739 11.289167 10.582606 4.869949 3.500554 41 H 10.255063 8.880692 8.145156 2.485695 5.657809 42 H 4.219303 2.510536 2.057401 4.771885 11.991782 43 H 3.989733 3.243174 2.081201 4.523020 11.796227 11 12 13 14 15 11 C 0.000000 12 C 2.097855 0.000000 13 C 3.487280 2.533073 0.000000 14 C 4.367601 3.299503 1.559949 0.000000 15 C 4.252798 3.831717 2.578905 1.570775 0.000000 16 C 4.427761 4.045318 3.617345 2.577725 1.401542 17 C 4.944755 5.057733 4.761487 3.849465 2.402906 18 C 5.338752 5.808368 5.141907 4.381491 2.810766 19 C 5.168134 5.644187 4.468679 3.879776 2.439618 20 C 4.617321 4.717329 3.187709 2.598336 1.398761 21 C 5.723049 4.671665 2.498952 1.486052 2.456225 22 C 6.867160 5.528861 3.557641 2.580365 3.657039 23 C 8.846576 7.172628 5.619323 4.756437 5.902621 24 C 9.056892 7.609513 5.669612 4.815022 5.817355 25 C 10.423041 9.036170 6.991515 6.187871 7.096961 26 C 11.524963 9.997991 8.111470 7.324930 8.308304 27 C 12.794793 11.323691 9.350179 8.588076 9.508542 28 C 13.071219 11.774089 9.614660 8.875329 9.665339 29 C 12.116795 10.976002 8.696074 7.968692 8.651591 30 C 10.771966 9.605349 7.352662 6.592466 7.317905 31 C 14.447435 13.184069 10.989914 10.272845 11.022330 32 H 1.081500 3.141321 4.475439 5.326801 5.009698 33 H 3.157214 1.079707 2.862735 3.405620 4.219801 34 H 4.569663 3.820700 3.856077 2.805706 2.181776 35 H 6.122082 6.762933 6.214880 5.467011 3.896433 36 H 6.010249 5.286011 2.908066 2.197288 2.686539 37 H 9.667045 7.885521 6.530111 5.704007 6.867433 38 H 11.490632 9.827378 8.154046 7.370810 8.444341 39 H 13.654820 12.101135 10.227779 9.473579 10.438035 40 H 12.512766 11.520990 9.150035 8.461826 9.022403 41 H 10.080109 9.075649 6.725046 5.984990 6.585671 42 H 3.759659 3.343619 1.087051 2.183930 2.840325 43 H 4.118106 2.776436 1.092102 2.162467 3.509302 16 17 18 19 20 16 C 0.000000 17 C 1.389998 0.000000 18 C 2.440743 1.398366 0.000000 19 C 2.810613 2.399744 1.388519 0.000000 20 C 2.397602 2.723538 2.374670 1.371192 0.000000 21 C 3.578142 4.712400 5.019721 4.308526 3.025961 22 C 4.544643 5.718873 6.144907 5.539288 4.329851 23 C 6.512594 7.713180 8.316283 7.866697 6.716282 24 C 6.616555 7.708576 8.082600 7.465909 6.357819 25 C 7.927183 8.931479 9.187037 8.507627 7.476569 26 C 9.050144 10.091548 10.440732 9.830508 8.790009 27 C 10.280401 11.259903 11.519416 10.864008 9.879495 28 C 10.523350 11.401879 11.491931 10.741936 9.839373 29 C 9.580867 10.394734 10.370501 9.549658 8.689985 30 C 8.251752 9.121804 9.164647 8.363378 7.435805 31 C 11.886493 12.717767 12.747283 11.976768 11.126388 32 H 5.087991 5.352103 5.602297 5.501203 5.183158 33 H 4.368035 5.522872 6.420431 6.306667 5.294156 34 H 1.082585 2.133739 3.405929 3.891870 3.399647 35 H 3.404757 2.141289 1.089577 2.180530 3.382085 36 H 3.963997 4.877570 4.875990 3.929585 2.712763 37 H 7.375816 8.584028 9.264646 8.883511 7.746292 38 H 9.090759 10.200090 10.686078 10.165277 9.082254 39 H 11.158999 12.163146 12.483231 11.870419 10.874199 40 H 9.996432 10.713113 10.549747 9.664213 8.896045 41 H 7.589860 8.390915 8.320320 7.446141 6.559002 42 H 4.076654 5.031728 5.114967 4.194392 2.942986 43 H 4.483427 5.720190 6.183064 5.515463 4.197854 21 22 23 24 25 21 C 0.000000 22 C 1.382183 0.000000 23 C 3.805612 2.438568 0.000000 24 C 3.540234 2.236130 1.408846 0.000000 25 C 4.822295 3.621685 2.562540 1.475569 0.000000 26 C 6.043608 4.749426 3.027468 2.514799 1.405286 27 C 7.245556 6.010298 4.415581 3.787289 2.428156 28 C 7.443297 6.358479 5.234133 4.279415 2.804032 29 C 6.495914 5.572444 4.986455 3.768765 2.428382 30 C 5.126603 4.185391 3.809755 2.487807 1.406074 31 C 8.826341 7.775565 6.641389 5.712195 4.236833 32 H 6.657093 7.854194 9.891398 10.057904 11.405314 33 H 4.674271 5.283064 6.611816 7.222333 8.668693 34 H 3.901131 4.644017 6.317724 6.649668 8.023784 35 H 6.058597 7.146105 9.270068 9.004626 10.050576 36 H 1.084082 2.088230 4.471280 3.878162 4.939913 37 H 4.852374 3.501340 1.080825 2.240813 2.946110 38 H 6.226263 4.863765 2.719472 2.752459 2.170101 39 H 8.179208 6.897424 5.066533 4.661865 3.410646 40 H 6.976256 6.213182 5.931735 4.635990 3.411521 41 H 4.499856 3.799418 4.087348 2.679741 2.153192 42 H 2.703827 3.885338 6.094636 5.902707 7.098843 43 H 2.758130 3.451506 5.177342 5.350240 6.665787 26 27 28 29 30 26 C 0.000000 27 C 1.388868 0.000000 28 C 2.416969 1.405009 0.000000 29 C 2.797753 2.434218 1.405896 0.000000 30 C 2.422979 2.797076 2.416470 1.387796 0.000000 31 C 3.726400 2.457324 1.432802 2.458850 3.726333 32 H 12.538098 13.792209 14.021426 13.024116 11.692978 33 H 9.516604 10.870078 11.436201 10.748346 9.379029 34 H 9.032175 10.317058 10.699728 9.870290 8.521699 35 H 11.301077 12.335931 12.256552 11.118102 9.964888 36 H 6.271399 7.347301 7.339185 6.243327 4.940194 37 H 2.888806 4.225221 5.278940 5.317592 4.327444 38 H 1.083854 2.130933 3.390949 3.881475 3.413478 39 H 2.149211 1.083947 2.161464 3.416302 3.881015 40 H 3.881874 3.416053 2.161970 1.084131 2.149133 41 H 3.402121 3.880240 3.400762 2.146192 1.083202 42 H 8.305407 9.458069 9.570887 8.549226 7.259759 43 H 7.677919 8.929976 9.290974 8.479460 7.152507 31 32 33 34 35 31 C 0.000000 32 H 15.384140 0.000000 33 H 12.856609 4.172058 0.000000 34 H 12.089472 5.300536 3.921930 0.000000 35 H 13.470021 6.239384 7.399544 4.269557 0.000000 36 H 8.659912 6.851473 5.457197 4.524087 5.862621 37 H 6.613485 10.726835 7.219440 7.073721 10.204437 38 H 4.586328 12.532405 9.242973 8.944592 11.573715 39 H 2.679917 14.670833 11.581743 11.127632 13.301383 40 H 2.681384 13.371005 11.379957 10.385758 11.240345 41 H 4.602179 10.956100 8.960958 7.973512 9.106212 42 H 10.896740 4.603693 3.842444 4.549416 6.150489 43 H 10.667936 5.145385 2.774388 4.544639 7.264128 36 37 38 39 40 36 H 0.000000 37 H 5.549300 0.000000 38 H 6.626152 2.215094 0.000000 39 H 8.347352 4.664502 2.451797 0.000000 40 H 6.566366 6.342654 4.965563 4.311499 0.000000 41 H 4.133984 4.814722 4.308457 4.964185 2.477398 42 H 2.688960 7.067818 8.478611 10.389440 8.886883 43 H 3.310091 6.007143 7.642018 9.750571 9.011457 41 42 43 41 H 0.000000 42 H 6.524967 0.000000 43 H 6.646087 1.781529 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): 0.3099563 0.0578092 0.0546223 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 2787.7188820990 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67606.chk" B after Tr= 0.000101 -0.000056 0.000031 Rot= 1.000000 0.000001 -0.000000 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37871427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2524. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2929 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2524. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3253 1012. Error on total polarization charges = 0.01037 SCF Done: E(RB3LYP) = -1754.75193615 A.U. after 5 cycles NFock= 5 Conv=0.84D-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 -0.000001044 -0.000000230 -0.000000337 2 9 -0.000000589 0.000002274 0.000000222 3 9 0.000001199 0.000000071 0.000000509 4 8 -0.000001052 0.000000063 -0.000000368 5 1 -0.000001045 0.000000600 -0.000000273 6 7 -0.000001246 -0.000000663 -0.000000352 7 7 -0.000000155 -0.000000490 -0.000000374 8 7 -0.000000529 -0.000000765 -0.000000324 9 7 0.000000266 -0.000000343 0.000000035 10 7 0.000001654 -0.000000571 0.000000530 11 6 -0.000000665 -0.000000299 -0.000000324 12 6 -0.000001194 -0.000000801 -0.000000702 13 6 -0.000000320 -0.000000740 -0.000000089 14 6 -0.000000222 0.000000024 -0.000000125 15 6 0.000000085 0.000000586 0.000000320 16 6 -0.000000472 0.000001251 0.000000001 17 6 -0.000000309 0.000001507 0.000000143 18 6 0.000000491 0.000001678 0.000000485 19 6 0.000001115 0.000001422 0.000000759 20 6 0.000000411 0.000000489 0.000000159 21 6 0.000000003 -0.000000153 0.000000054 22 6 -0.000000178 0.000000105 -0.000000094 23 6 -0.000000776 -0.000000146 -0.000000415 24 6 -0.000000132 -0.000000231 -0.000000073 25 6 0.000000289 -0.000000362 0.000000064 26 6 -0.000000018 -0.000000410 -0.000000273 27 6 0.000000305 -0.000000483 0.000000060 28 6 0.000001003 -0.000000456 0.000000244 29 6 0.000001313 -0.000000320 0.000000405 30 6 0.000000978 -0.000000381 0.000000301 31 6 0.000001354 -0.000000525 0.000000427 32 1 -0.000000485 -0.000000457 -0.000000298 33 1 -0.000001600 -0.000000607 -0.000000732 34 1 -0.000000988 0.000001187 -0.000000094 35 1 0.000000612 0.000002171 0.000000645 36 1 0.000000652 -0.000000132 0.000000172 37 1 -0.000001157 -0.000000289 -0.000000502 38 1 -0.000000574 -0.000000465 -0.000000308 39 1 0.000000043 -0.000000581 -0.000000085 40 1 0.000001858 -0.000000344 0.000000642 41 1 0.000001219 -0.000000207 0.000000410 42 1 0.000000338 -0.000000855 -0.000000056 43 1 -0.000000437 -0.000001123 -0.000000386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002274 RMS 0.000000716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000053 Search for a local minimum. Step number 39 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 39 DE= 7.64D-11 DEPred=-9.01D-12 R=-8.48D+00 Trust test=-8.48D+00 RLast= 2.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00043 0.00276 0.00346 0.00652 0.00910 Eigenvalues --- 0.01197 0.01463 0.01505 0.01602 0.01734 Eigenvalues --- 0.01757 0.01797 0.01953 0.01994 0.02017 Eigenvalues --- 0.02019 0.02076 0.02083 0.02088 0.02128 Eigenvalues --- 0.02131 0.02150 0.02159 0.02166 0.02244 Eigenvalues --- 0.02314 0.02326 0.02411 0.02431 0.02441 Eigenvalues --- 0.02524 0.03825 0.04533 0.04736 0.05222 Eigenvalues --- 0.05469 0.06466 0.06628 0.07139 0.07463 Eigenvalues --- 0.07820 0.08260 0.09411 0.11652 0.12857 Eigenvalues --- 0.14381 0.15272 0.15808 0.15959 0.15985 Eigenvalues --- 0.16001 0.16005 0.16008 0.16058 0.16115 Eigenvalues --- 0.16263 0.17547 0.18744 0.19707 0.22033 Eigenvalues --- 0.22466 0.22916 0.23094 0.23273 0.23792 Eigenvalues --- 0.23949 0.24160 0.24290 0.24648 0.24976 Eigenvalues --- 0.25030 0.25072 0.25368 0.25759 0.25956 Eigenvalues --- 0.26618 0.28395 0.31195 0.33241 0.33979 Eigenvalues --- 0.34430 0.34638 0.34971 0.35037 0.35284 Eigenvalues --- 0.35385 0.35405 0.35485 0.35570 0.35702 Eigenvalues --- 0.35939 0.36019 0.36297 0.36542 0.38520 Eigenvalues --- 0.39280 0.39619 0.40406 0.41365 0.41914 Eigenvalues --- 0.42331 0.42470 0.44222 0.44854 0.44955 Eigenvalues --- 0.45588 0.45960 0.46126 0.46209 0.47755 Eigenvalues --- 0.48155 0.49323 0.50479 0.50623 0.51094 Eigenvalues --- 0.52133 0.52935 0.53503 0.54346 0.55658 Eigenvalues --- 0.58802 0.65468 1.25650 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-3.35975558D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27608 0.72392 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005088 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 3.38087 0.00000 0.00000 0.00000 0.00000 3.38087 R2 3.20039 -0.00000 -0.00000 0.00000 -0.00000 3.20038 R3 2.56536 -0.00000 -0.00000 -0.00000 -0.00000 2.56536 R4 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R5 1.83168 -0.00000 -0.00000 0.00000 -0.00000 1.83168 R6 2.68140 0.00000 0.00000 0.00000 0.00000 2.68140 R7 2.57928 0.00000 0.00000 0.00000 0.00000 2.57928 R8 2.50307 -0.00000 -0.00000 0.00000 -0.00000 2.50307 R9 2.57742 0.00000 0.00000 -0.00000 0.00000 2.57742 R10 2.50223 -0.00000 -0.00000 -0.00000 -0.00000 2.50223 R11 2.55467 0.00000 0.00000 -0.00000 0.00000 2.55467 R12 2.73975 0.00000 0.00000 -0.00000 -0.00000 2.73975 R13 2.54516 -0.00000 0.00000 -0.00000 -0.00000 2.54516 R14 2.53667 -0.00000 -0.00000 0.00000 -0.00000 2.53667 R15 2.19940 0.00000 0.00000 -0.00000 0.00000 2.19940 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04035 -0.00000 -0.00000 0.00000 0.00000 2.04035 R18 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R19 2.05423 0.00000 0.00000 0.00000 0.00000 2.05423 R20 2.06377 0.00000 -0.00000 0.00000 -0.00000 2.06377 R21 2.96834 -0.00000 -0.00000 0.00000 -0.00000 2.96833 R22 2.80823 -0.00000 0.00000 0.00000 0.00000 2.80823 R23 2.64853 0.00000 -0.00000 0.00000 0.00000 2.64853 R24 2.64328 0.00000 0.00000 0.00000 0.00000 2.64328 R25 2.62671 0.00000 0.00000 -0.00000 0.00000 2.62671 R26 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 R27 2.64253 0.00000 0.00000 0.00000 0.00000 2.64253 R28 2.62392 0.00000 0.00000 -0.00000 0.00000 2.62392 R29 2.05900 0.00000 0.00000 0.00000 0.00000 2.05900 R30 2.59118 -0.00000 -0.00000 -0.00000 -0.00000 2.59118 R31 2.61195 -0.00000 -0.00000 0.00000 -0.00000 2.61195 R32 2.04862 -0.00000 -0.00000 0.00000 -0.00000 2.04862 R33 2.66233 -0.00000 -0.00000 -0.00000 -0.00000 2.66233 R34 2.04246 -0.00000 -0.00000 0.00000 -0.00000 2.04246 R35 2.78842 -0.00000 -0.00000 -0.00000 -0.00000 2.78842 R36 2.65561 -0.00000 -0.00000 -0.00000 -0.00000 2.65561 R37 2.65709 -0.00000 -0.00000 -0.00000 -0.00000 2.65709 R38 2.62458 0.00000 0.00000 0.00000 0.00000 2.62458 R39 2.04819 -0.00000 0.00000 0.00000 0.00000 2.04819 R40 2.65508 0.00000 -0.00000 0.00000 0.00000 2.65508 R41 2.04836 0.00000 -0.00000 0.00000 -0.00000 2.04836 R42 2.65676 0.00000 0.00000 0.00000 0.00000 2.65676 R43 2.70760 0.00000 -0.00000 0.00000 0.00000 2.70760 R44 2.62255 0.00000 0.00000 0.00000 0.00000 2.62255 R45 2.04871 -0.00000 -0.00000 0.00000 0.00000 2.04871 R46 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 A1 1.55060 -0.00000 -0.00000 -0.00000 -0.00000 1.55060 A2 1.90958 -0.00000 -0.00000 -0.00000 -0.00000 1.90958 A3 1.78924 0.00000 0.00000 -0.00000 0.00000 1.78924 A4 1.78548 -0.00000 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-0.00000 -0.00001 -0.00335 D95 -0.00086 -0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D96 3.14109 -0.00000 0.00000 -0.00000 0.00000 3.14109 D97 3.13939 -0.00000 -0.00000 0.00000 -0.00000 3.13939 D98 -0.00185 -0.00000 -0.00000 0.00000 -0.00000 -0.00185 D99 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D100 -3.14107 -0.00000 0.00000 0.00000 0.00000 -3.14107 D101 -3.14095 -0.00000 -0.00000 0.00000 -0.00000 -3.14095 D102 0.00017 -0.00000 -0.00000 0.00000 -0.00000 0.00017 D103 0.00037 0.00000 0.00000 -0.00000 0.00000 0.00038 D104 3.14082 0.00000 -0.00000 -0.00000 -0.00000 3.14082 D105 -3.14074 0.00000 0.00000 -0.00000 0.00000 -3.14073 D106 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000316 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.804644D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176911 5.333946 7.729721 2 9 0 -0.350515 7.448514 1.367941 3 9 0 2.902435 10.173573 4.808660 4 8 0 2.671207 5.922598 5.014292 5 1 0 1.722966 5.726707 4.969843 6 7 0 5.256296 6.050387 1.667011 7 7 0 4.960317 8.130626 2.527981 8 7 0 4.756947 7.180638 3.485277 9 7 0 1.853781 7.720681 8.754306 10 7 0 -0.051515 9.152096 15.999177 11 6 0 5.255740 7.400081 1.463868 12 6 0 4.935182 5.952831 2.948355 13 6 0 4.377398 7.547847 4.835486 14 6 0 2.858730 7.325538 5.114172 15 6 0 1.977444 8.111030 4.077991 16 6 0 1.169529 7.414273 3.169078 17 6 0 0.428351 8.136691 2.241252 18 6 0 0.421198 9.534882 2.220265 19 6 0 1.247300 10.222935 3.098970 20 6 0 2.010610 9.506259 3.984352 21 6 0 2.502953 7.840378 6.462027 22 6 0 2.170155 7.117723 7.592269 23 6 0 1.760370 5.492569 9.363586 24 6 0 1.630400 6.842626 9.744770 25 6 0 1.271558 7.317342 11.095022 26 6 0 1.088387 6.424428 12.164592 27 6 0 0.748236 6.891506 13.427561 28 6 0 0.585669 8.270618 13.641276 29 6 0 0.768338 9.172804 12.578621 30 6 0 1.107968 8.695544 11.320507 31 6 0 0.234183 8.756814 14.942426 32 1 0 5.484984 7.855738 0.510209 33 1 0 4.821796 5.044177 3.520420 34 1 0 1.137895 6.332752 3.132989 35 1 0 -0.268768 10.037032 1.542792 36 1 0 2.502330 8.917308 6.586356 37 1 0 1.621876 4.613963 9.977632 38 1 0 1.212900 5.356977 12.023927 39 1 0 0.609433 6.195976 14.247264 40 1 0 0.643232 10.236877 12.744265 41 1 0 1.249267 9.385961 10.497898 42 1 0 4.629145 8.596419 4.972600 43 1 0 4.942379 6.938334 5.543989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164602 0.000000 3 F 5.699208 5.463165 0.000000 4 O 2.822126 4.975449 4.262222 0.000000 5 H 2.824403 4.498626 4.603449 0.969282 0.000000 6 N 6.837569 5.786236 5.693091 4.231230 4.847461 7 N 6.528925 5.478678 3.689175 4.036974 4.714017 8 N 5.299261 5.535435 3.761412 2.875911 3.677348 9 N 2.617382 7.713065 4.762822 4.229538 4.279627 10 N 9.376996 14.733115 11.618817 11.769052 11.684532 11 C 7.280729 5.607285 4.941451 4.633387 5.250955 12 C 5.554506 5.716062 5.040581 3.065060 3.802088 13 C 4.256771 5.864034 3.011756 2.363154 3.221896 14 C 3.357441 4.934433 2.864708 1.418937 1.966482 15 C 4.592071 3.633551 2.375620 2.479354 2.558350 16 C 5.112929 2.357074 3.647592 2.808014 2.529215 17 C 6.405945 1.357532 4.106283 4.197899 3.863840 18 C 7.147342 2.382210 3.642013 5.090945 4.874113 19 C 6.797812 3.639627 2.380115 4.918218 4.893107 20 C 5.609246 4.081033 1.385693 3.786792 3.916497 21 C 2.827641 5.851970 2.887387 2.408761 2.702333 22 C 1.789078 6.723500 4.197967 2.885367 3.002003 23 C 1.693571 8.497758 6.630494 4.464404 4.400136 24 C 2.575891 8.629159 6.089208 4.930229 4.904465 25 C 4.009834 9.862273 7.094798 6.393716 6.344423 26 C 4.694903 10.940149 8.453200 7.340568 7.256302 27 C 6.077210 12.122374 9.470902 8.684452 8.593012 28 C 6.789888 12.336412 9.327580 9.180824 9.108166 29 C 6.342928 11.397559 8.119618 8.450078 8.407164 30 C 5.033559 10.135868 6.914393 7.064085 7.037269 31 C 8.216650 13.649915 10.574497 10.608474 10.528554 32 H 8.332115 5.912240 5.524365 5.651649 6.210788 33 H 4.979718 6.096458 5.626208 2.761939 3.488469 34 H 4.817376 2.564309 4.546799 2.461417 2.020800 35 H 8.147297 2.595704 4.554237 6.133786 5.855816 36 H 3.775402 6.126005 2.213253 3.386472 3.660663 37 H 2.424777 9.276411 7.698530 5.239119 5.130924 38 H 4.401142 10.971273 8.838224 7.182031 7.082159 39 H 6.758583 12.975643 10.496017 9.464323 9.355785 40 H 7.178896 11.755137 8.251171 9.081749 9.052574 41 H 4.994211 9.469377 5.976681 6.639784 6.646346 42 H 4.925332 6.253660 2.344316 3.314299 4.084254 43 H 3.872893 6.761241 3.894721 2.543722 3.487449 6 7 8 9 10 6 N 0.000000 7 N 2.270742 0.000000 8 N 2.198387 1.363910 0.000000 9 N 8.037209 6.970347 6.040090 0.000000 10 N 15.595013 14.409545 13.550117 7.626747 0.000000 11 C 1.364897 1.324125 2.093571 8.051496 15.572788 12 C 1.324566 2.218138 1.351873 6.806569 14.332704 13 C 3.613043 2.450306 1.449815 4.664297 12.116802 14 C 4.388309 3.428297 2.505499 3.796924 11.414428 15 C 4.561791 3.361613 2.990414 4.694208 12.137347 16 C 4.562681 3.910786 3.608897 5.635322 13.004708 17 C 5.290697 4.541032 4.604170 6.680178 13.803689 18 C 5.985480 4.761327 5.093274 6.930895 13.792332 19 C 5.960932 4.300033 4.660733 6.213849 13.009572 20 C 5.277082 3.565691 3.633175 5.095620 12.195648 21 C 5.811811 4.647537 3.791674 2.385433 9.960077 22 C 6.765512 5.870093 4.854157 1.346841 8.930319 23 C 8.471713 7.995280 6.810548 2.311802 7.791414 24 C 8.889598 8.051667 7.005056 1.342348 6.876053 25 C 10.313617 9.362828 8.371072 2.445530 5.400702 26 C 11.300910 10.524601 9.453079 3.727754 4.841859 27 C 12.623019 11.750655 10.723916 4.873302 3.516117 28 C 13.043282 11.944140 11.033220 5.078683 2.596672 29 C 12.204691 10.939570 10.127519 4.232285 3.517498 30 C 10.834919 9.616041 8.775011 2.844641 4.841776 31 C 14.449326 13.298380 12.417971 6.479931 1.163870 32 H 2.156335 2.102913 3.136371 9.009384 16.499743 33 H 2.153224 3.245041 2.137734 6.585312 14.012264 34 H 4.380644 4.267235 3.733705 5.834213 13.225060 35 H 6.814331 5.652284 6.098365 7.866170 14.485075 36 H 6.324833 4.809467 4.209039 2.559793 9.755945 37 H 9.183613 8.888724 7.652919 3.346940 7.723594 38 H 11.139820 10.578717 9.423087 4.085125 5.639529 39 H 13.411834 12.649690 11.575483 5.834871 3.499243 40 H 12.708761 11.289197 10.582633 4.869953 3.500554 41 H 10.255091 8.880728 8.145190 2.485700 5.657809 42 H 4.219303 2.510538 2.057401 4.771882 11.991779 43 H 3.989731 3.243175 2.081200 4.523011 11.796214 11 12 13 14 15 11 C 0.000000 12 C 2.097855 0.000000 13 C 3.487280 2.533073 0.000000 14 C 4.367601 3.299506 1.559949 0.000000 15 C 4.252800 3.831724 2.578905 1.570775 0.000000 16 C 4.427761 4.045327 3.617345 2.577725 1.401542 17 C 4.944756 5.057743 4.761487 3.849465 2.402906 18 C 5.338756 5.808378 5.141907 4.381491 2.810766 19 C 5.168138 5.644196 4.468680 3.879776 2.439618 20 C 4.617325 4.717336 3.187710 2.598335 1.398761 21 C 5.723049 4.671666 2.498951 1.486052 2.456225 22 C 6.867158 5.528859 3.557637 2.580365 3.657041 23 C 8.846567 7.172618 5.619315 4.756436 5.902624 24 C 9.056886 7.609505 5.669604 4.815022 5.817360 25 C 10.423036 9.036161 6.991507 6.187870 7.096967 26 C 11.524939 9.997962 8.111441 7.324925 8.308319 27 C 12.794772 11.323664 9.350153 8.588073 9.508557 28 C 13.071215 11.774080 9.614653 8.875330 9.665347 29 C 12.116809 10.976012 8.696088 7.968697 8.651591 30 C 10.771980 9.605361 7.352679 6.592471 7.317902 31 C 14.447432 13.184060 10.989908 10.272847 11.022339 32 H 1.081500 3.141321 4.475440 5.326800 5.009698 33 H 3.157214 1.079707 2.862735 3.405625 4.219811 34 H 4.569661 3.820709 3.856077 2.805706 2.181775 35 H 6.122086 6.762943 6.214880 5.467010 3.896433 36 H 6.010251 5.286013 2.908066 2.197288 2.686538 37 H 9.667037 7.885512 6.530104 5.704007 6.867436 38 H 11.490591 9.827331 8.153996 7.370801 8.444362 39 H 13.654788 12.101097 10.227741 9.473574 10.438055 40 H 12.512793 11.521012 9.150064 8.461834 9.022398 41 H 10.080140 9.075678 6.725086 5.984999 6.585658 42 H 3.759660 3.343618 1.087051 2.183930 2.840325 43 H 4.118106 2.776434 1.092102 2.162467 3.509302 16 17 18 19 20 16 C 0.000000 17 C 1.389998 0.000000 18 C 2.440743 1.398366 0.000000 19 C 2.810614 2.399744 1.388519 0.000000 20 C 2.397602 2.723537 2.374669 1.371192 0.000000 21 C 3.578143 4.712401 5.019721 4.308526 3.025961 22 C 4.544647 5.718877 6.144911 5.539290 4.329853 23 C 6.512601 7.713190 8.316292 7.866703 6.716285 24 C 6.616563 7.708587 8.082610 7.465917 6.357824 25 C 7.927193 8.931493 9.187051 8.507638 7.476576 26 C 9.050174 10.091589 10.440772 9.830535 8.790024 27 C 10.280430 11.259943 11.519456 10.864036 9.879510 28 C 10.523363 11.401896 11.491950 10.741952 9.839383 29 C 9.580861 10.394726 10.370495 9.549658 8.689989 30 C 8.251742 9.121791 9.164636 8.363373 7.435805 31 C 11.886506 12.717786 12.747304 11.976785 11.126399 32 H 5.087989 5.352101 5.602299 5.501207 5.183162 33 H 4.368049 5.522886 6.420444 6.306677 5.294164 34 H 1.082585 2.133739 3.405929 3.891870 3.399647 35 H 3.404757 2.141289 1.089577 2.180531 3.382085 36 H 3.963996 4.877569 4.875988 3.929583 2.712762 37 H 7.375824 8.584037 9.264655 8.883517 7.746296 38 H 9.090803 10.200150 10.686135 10.165313 9.082272 39 H 11.159039 12.163202 12.483286 11.870456 10.874219 40 H 9.996414 10.713087 10.549724 9.664202 8.896044 41 H 7.589829 8.390874 8.320281 7.446117 6.558994 42 H 4.076654 5.031727 5.114967 4.194392 2.942987 43 H 4.483427 5.720191 6.183064 5.515463 4.197854 21 22 23 24 25 21 C 0.000000 22 C 1.382183 0.000000 23 C 3.805612 2.438568 0.000000 24 C 3.540234 2.236130 1.408846 0.000000 25 C 4.822296 3.621685 2.562539 1.475568 0.000000 26 C 6.043605 4.749423 3.027467 2.514797 1.405286 27 C 7.245554 6.010296 4.415579 3.787288 2.428156 28 C 7.443299 6.358479 5.234130 4.279414 2.804031 29 C 6.495919 5.572446 4.986452 3.768765 2.428381 30 C 5.126608 4.185393 3.809752 2.487807 1.406074 31 C 8.826343 7.775566 6.641386 5.712195 4.236832 32 H 6.657093 7.854192 9.891390 10.057899 11.405310 33 H 4.674273 5.283062 6.611805 7.222323 8.668682 34 H 3.901131 4.644020 6.317731 6.649676 8.023793 35 H 6.058598 7.146110 9.270079 9.004639 10.050593 36 H 1.084082 2.088230 4.471280 3.878163 4.939915 37 H 4.852374 3.501341 1.080825 2.240812 2.946106 38 H 6.226255 4.863760 2.719471 2.752457 2.170101 39 H 8.179204 6.897422 5.066532 4.661864 3.410645 40 H 6.976265 6.213186 5.931732 4.635990 3.411521 41 H 4.499867 3.799423 4.087345 2.679741 2.153192 42 H 2.703827 3.885336 6.094629 5.902700 7.098836 43 H 2.758129 3.451500 5.177329 5.350226 6.665773 26 27 28 29 30 26 C 0.000000 27 C 1.388869 0.000000 28 C 2.416969 1.405009 0.000000 29 C 2.797753 2.434219 1.405896 0.000000 30 C 2.422980 2.797076 2.416470 1.387796 0.000000 31 C 3.726400 2.457324 1.432802 2.458850 3.726333 32 H 12.538076 13.792190 14.021424 13.024131 11.692993 33 H 9.516572 10.870048 11.436189 10.748352 9.379037 34 H 9.032205 10.317086 10.699738 9.870281 8.521686 35 H 11.301125 12.335979 12.256574 11.118094 9.964874 36 H 6.271396 7.347299 7.339189 6.243337 4.940204 37 H 2.888804 4.225217 5.278934 5.317584 4.327438 38 H 1.083854 2.130934 3.390949 3.881476 3.413479 39 H 2.149211 1.083947 2.161464 3.416302 3.881015 40 H 3.881874 3.416053 2.161970 1.084131 2.149133 41 H 3.402121 3.880240 3.400762 2.146192 1.083202 42 H 8.305375 9.458041 9.570882 8.549246 7.259782 43 H 7.677873 8.929934 9.290961 8.479476 7.152527 31 32 33 34 35 31 C 0.000000 32 H 15.384140 0.000000 33 H 12.856597 4.172058 0.000000 34 H 12.089483 5.300532 3.921945 0.000000 35 H 13.470046 6.239386 7.399558 4.269557 0.000000 36 H 8.659917 6.851475 5.457199 4.524086 5.862620 37 H 6.613478 10.726827 7.219429 7.073728 10.204448 38 H 4.586329 12.532367 9.242922 8.944638 11.573783 39 H 2.679917 14.670804 11.581701 11.127672 13.301449 40 H 2.681384 13.371033 11.379975 10.385736 11.240315 41 H 4.602180 10.956131 8.960984 7.973479 9.106165 42 H 10.896736 4.603695 3.842442 4.549416 6.150488 43 H 10.667924 5.145386 2.774383 4.544640 7.264129 36 37 38 39 40 36 H 0.000000 37 H 5.549300 0.000000 38 H 6.626143 2.215097 0.000000 39 H 8.347348 4.664500 2.451798 0.000000 40 H 6.566381 6.342646 4.965564 4.311499 0.000000 41 H 4.134001 4.814715 4.308457 4.964185 2.477398 42 H 2.688962 7.067812 8.478557 10.389398 8.886922 43 H 3.310091 6.007131 7.641943 9.750513 9.011493 41 42 43 41 H 0.000000 42 H 6.525018 0.000000 43 H 6.646138 1.781529 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): 0.3099564 0.0578092 0.0546222 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 2787.7186715043 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67606.chk" B after Tr= -0.000075 0.000042 -0.000023 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2637. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2028 728. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2637. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3295 363. Error on total polarization charges = 0.01037 SCF Done: E(RB3LYP) = -1754.75193615 A.U. after 6 cycles NFock= 6 Conv=0.17D-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 -0.000001026 -0.000000132 -0.000000396 2 9 -0.000000634 0.000002231 0.000000188 3 9 0.000001023 -0.000000005 0.000000382 4 8 -0.000001034 0.000000107 -0.000000332 5 1 -0.000001078 0.000000581 -0.000000299 6 7 -0.000001255 -0.000000577 -0.000000489 7 7 -0.000000180 -0.000000472 -0.000000258 8 7 -0.000000485 -0.000000700 -0.000000358 9 7 0.000000244 -0.000000226 0.000000069 10 7 0.000001651 -0.000000565 0.000000541 11 6 -0.000000639 -0.000000499 -0.000000305 12 6 -0.000001241 -0.000000726 -0.000000635 13 6 -0.000000232 -0.000000691 -0.000000143 14 6 -0.000000354 -0.000000032 -0.000000098 15 6 0.000000006 0.000000655 0.000000132 16 6 -0.000000426 0.000001161 0.000000096 17 6 -0.000000217 0.000001652 0.000000259 18 6 0.000000445 0.000001688 0.000000483 19 6 0.000000988 0.000001341 0.000000640 20 6 0.000000723 0.000000534 0.000000390 21 6 0.000000070 -0.000000084 0.000000054 22 6 -0.000000154 -0.000000114 -0.000000162 23 6 -0.000000798 -0.000000251 -0.000000375 24 6 -0.000000074 -0.000000217 -0.000000096 25 6 0.000000276 -0.000000333 0.000000032 26 6 -0.000000062 -0.000000434 -0.000000119 27 6 0.000000284 -0.000000455 0.000000032 28 6 0.000000991 -0.000000435 0.000000300 29 6 0.000001332 -0.000000384 0.000000471 30 6 0.000000978 -0.000000298 0.000000329 31 6 0.000001397 -0.000000577 0.000000281 32 1 -0.000000495 -0.000000456 -0.000000272 33 1 -0.000001584 -0.000000653 -0.000000746 34 1 -0.000000991 0.000001196 -0.000000134 35 1 0.000000668 0.000002196 0.000000668 36 1 0.000000628 -0.000000145 0.000000206 37 1 -0.000001163 -0.000000292 -0.000000498 38 1 -0.000000596 -0.000000470 -0.000000315 39 1 0.000000036 -0.000000583 -0.000000110 40 1 0.000001879 -0.000000339 0.000000629 41 1 0.000001237 -0.000000209 0.000000418 42 1 0.000000299 -0.000000866 -0.000000063 43 1 -0.000000436 -0.000001121 -0.000000397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002231 RMS 0.000000714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000025 Search for a local minimum. Step number 40 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 40 DE= -7.59D-11 DEPred=-2.80D-11 R= 2.71D+00 Trust test= 2.71D+00 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00035 0.00278 0.00346 0.00650 0.00911 Eigenvalues --- 0.01201 0.01462 0.01504 0.01602 0.01734 Eigenvalues --- 0.01758 0.01794 0.01953 0.02005 0.02017 Eigenvalues --- 0.02019 0.02079 0.02083 0.02088 0.02128 Eigenvalues --- 0.02131 0.02151 0.02159 0.02166 0.02245 Eigenvalues --- 0.02306 0.02322 0.02411 0.02436 0.02441 Eigenvalues --- 0.02524 0.03833 0.04547 0.04748 0.05225 Eigenvalues --- 0.05471 0.06472 0.06655 0.07149 0.07502 Eigenvalues --- 0.07836 0.08260 0.09421 0.11834 0.12868 Eigenvalues --- 0.14529 0.15348 0.15824 0.15958 0.15985 Eigenvalues --- 0.16001 0.16005 0.16008 0.16065 0.16119 Eigenvalues --- 0.16275 0.17566 0.18790 0.19804 0.22034 Eigenvalues --- 0.22475 0.22922 0.23106 0.23284 0.23792 Eigenvalues --- 0.23953 0.24170 0.24298 0.24654 0.24984 Eigenvalues --- 0.25026 0.25081 0.25376 0.25760 0.25974 Eigenvalues --- 0.26628 0.28411 0.31185 0.33252 0.33919 Eigenvalues --- 0.34441 0.34675 0.35038 0.35047 0.35294 Eigenvalues --- 0.35386 0.35406 0.35494 0.35576 0.35717 Eigenvalues --- 0.35932 0.36014 0.36392 0.36678 0.38517 Eigenvalues --- 0.39279 0.39638 0.40495 0.41343 0.41914 Eigenvalues --- 0.42411 0.42515 0.44257 0.44838 0.44965 Eigenvalues --- 0.45639 0.45967 0.46125 0.46231 0.47765 Eigenvalues --- 0.48155 0.49322 0.50516 0.50636 0.51164 Eigenvalues --- 0.52255 0.52922 0.53528 0.54357 0.55682 Eigenvalues --- 0.58826 0.65441 1.25692 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-3.90065464D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.95427 0.04573 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000340 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 3.38087 -0.00000 -0.00000 -0.00000 -0.00000 3.38087 R2 3.20038 -0.00000 0.00000 -0.00000 -0.00000 3.20038 R3 2.56536 0.00000 0.00000 0.00000 0.00000 2.56536 R4 2.61858 -0.00000 -0.00000 0.00000 0.00000 2.61858 R5 1.83168 -0.00000 0.00000 -0.00000 -0.00000 1.83168 R6 2.68140 -0.00000 -0.00000 -0.00000 -0.00000 2.68140 R7 2.57928 0.00000 -0.00000 0.00000 0.00000 2.57928 R8 2.50307 -0.00000 0.00000 -0.00000 -0.00000 2.50307 R9 2.57742 0.00000 -0.00000 0.00000 0.00000 2.57742 R10 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R11 2.55467 0.00000 -0.00000 0.00000 0.00000 2.55467 R12 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R13 2.54516 -0.00000 0.00000 0.00000 0.00000 2.54516 R14 2.53667 -0.00000 0.00000 -0.00000 -0.00000 2.53667 R15 2.19940 0.00000 -0.00000 0.00000 0.00000 2.19940 R16 2.04374 -0.00000 -0.00000 -0.00000 -0.00000 2.04374 R17 2.04035 -0.00000 -0.00000 -0.00000 -0.00000 2.04035 R18 2.94788 -0.00000 0.00000 0.00000 0.00000 2.94788 R19 2.05423 -0.00000 -0.00000 -0.00000 -0.00000 2.05423 R20 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 R21 2.96833 -0.00000 0.00000 -0.00000 -0.00000 2.96833 R22 2.80823 -0.00000 -0.00000 -0.00000 -0.00000 2.80823 R23 2.64853 0.00000 -0.00000 -0.00000 -0.00000 2.64853 R24 2.64328 -0.00000 -0.00000 -0.00000 -0.00000 2.64328 R25 2.62671 0.00000 -0.00000 0.00000 0.00000 2.62671 R26 2.04579 0.00000 -0.00000 0.00000 0.00000 2.04579 R27 2.64253 0.00000 -0.00000 0.00000 0.00000 2.64253 R28 2.62392 0.00000 -0.00000 0.00000 0.00000 2.62392 R29 2.05900 0.00000 -0.00000 0.00000 0.00000 2.05900 R30 2.59118 0.00000 0.00000 0.00000 0.00000 2.59118 R31 2.61195 -0.00000 0.00000 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0.00000 1.78924 A4 1.78548 -0.00000 -0.00000 -0.00000 -0.00000 1.78548 A5 1.91153 0.00000 0.00000 0.00000 0.00000 1.91153 A6 2.11329 -0.00000 -0.00000 -0.00000 -0.00000 2.11329 A7 2.25807 -0.00000 0.00000 -0.00000 0.00000 2.25807 A8 1.96370 -0.00000 0.00000 -0.00000 0.00000 1.96370 A9 2.01093 0.00000 0.00000 0.00000 0.00000 2.01093 A10 2.15051 -0.00000 0.00000 0.00000 0.00000 2.15051 A11 2.12173 -0.00000 -0.00000 -0.00000 -0.00000 2.12173 A12 1.92760 -0.00000 -0.00000 -0.00000 -0.00000 1.92760 A13 2.21428 0.00000 -0.00000 0.00000 0.00000 2.21428 A14 2.14131 0.00000 0.00000 0.00000 0.00000 2.14131 A15 1.96616 -0.00000 -0.00000 -0.00000 -0.00000 1.96616 A16 1.87670 -0.00000 -0.00000 -0.00000 -0.00000 1.87670 A17 1.90434 0.00000 0.00000 0.00000 0.00000 1.90434 A18 1.91813 -0.00000 -0.00000 -0.00000 -0.00000 1.91813 A19 1.88410 0.00000 0.00000 0.00000 0.00000 1.88410 A20 1.91422 -0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83070 0.00000 0.00000 0.00000 0.00000 1.83070 A22 1.95395 0.00000 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0.00000 -0.00335 D95 -0.00086 -0.00000 0.00000 -0.00000 0.00000 -0.00086 D96 3.14109 -0.00000 -0.00000 -0.00000 -0.00000 3.14109 D97 3.13939 -0.00000 0.00000 -0.00000 0.00000 3.13939 D98 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D99 0.00100 0.00000 -0.00000 0.00000 -0.00000 0.00100 D100 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 0.00017 0.00000 0.00000 -0.00000 0.00000 0.00017 D103 0.00038 -0.00000 -0.00000 0.00000 -0.00000 0.00038 D104 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D105 -3.14073 0.00000 -0.00000 0.00000 -0.00000 -3.14073 D106 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.489029D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176910 5.333946 7.729722 2 9 0 -0.350512 7.448510 1.367939 3 9 0 2.902433 10.173571 4.808660 4 8 0 2.671206 5.922597 5.014293 5 1 0 1.722966 5.726706 4.969843 6 7 0 5.256294 6.050392 1.667009 7 7 0 4.960318 8.130630 2.527984 8 7 0 4.756946 7.180640 3.485277 9 7 0 1.853780 7.720681 8.754306 10 7 0 -0.051512 9.152097 15.999178 11 6 0 5.255741 7.400087 1.463870 12 6 0 4.935179 5.952834 2.948353 13 6 0 4.377397 7.547846 4.835487 14 6 0 2.858729 7.325537 5.114173 15 6 0 1.977444 8.111028 4.077990 16 6 0 1.169530 7.414270 3.169077 17 6 0 0.428352 8.136688 2.241250 18 6 0 0.421199 9.534878 2.220262 19 6 0 1.247301 10.222933 3.098967 20 6 0 2.010609 9.506257 3.984350 21 6 0 2.502952 7.840378 6.462028 22 6 0 2.170154 7.117723 7.592269 23 6 0 1.760370 5.492569 9.363587 24 6 0 1.630399 6.842626 9.744771 25 6 0 1.271558 7.317343 11.095022 26 6 0 1.088384 6.424428 12.164592 27 6 0 0.748233 6.891507 13.427561 28 6 0 0.585670 8.270618 13.641277 29 6 0 0.768343 9.172805 12.578623 30 6 0 1.107973 8.695544 11.320509 31 6 0 0.234185 8.756815 14.942427 32 1 0 5.484986 7.855746 0.510212 33 1 0 4.821791 5.044178 3.520416 34 1 0 1.137896 6.332749 3.132988 35 1 0 -0.268766 10.037028 1.542787 36 1 0 2.502329 8.917307 6.586356 37 1 0 1.621876 4.613963 9.977633 38 1 0 1.212893 5.356977 12.023926 39 1 0 0.609427 6.195976 14.247263 40 1 0 0.643240 10.236877 12.744267 41 1 0 1.249274 9.385962 10.497900 42 1 0 4.629144 8.596418 4.972603 43 1 0 4.942378 6.938332 5.543990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164602 0.000000 3 F 5.699207 5.463166 0.000000 4 O 2.822125 4.975449 4.262222 0.000000 5 H 2.824403 4.498626 4.603449 0.969282 0.000000 6 N 6.837572 5.786230 5.693087 4.231232 4.847463 7 N 6.528926 5.478678 3.689171 4.036977 4.714020 8 N 5.299262 5.535432 3.761410 2.875913 3.677349 9 N 2.617382 7.713067 4.762821 4.229537 4.279627 10 N 9.376996 14.733119 11.618817 11.769051 11.684533 11 C 7.280731 5.607283 4.941446 4.633390 5.250958 12 C 5.554508 5.716055 5.040578 3.065061 3.802087 13 C 4.256771 5.864034 3.011755 2.363154 3.221896 14 C 3.357441 4.934433 2.864707 1.418937 1.966482 15 C 4.592071 3.633551 2.375620 2.479354 2.558350 16 C 5.112929 2.357074 3.647592 2.808014 2.529214 17 C 6.405945 1.357532 4.106283 4.197899 3.863840 18 C 7.147342 2.382210 3.642013 5.090945 4.874113 19 C 6.797812 3.639628 2.380115 4.918218 4.893107 20 C 5.609246 4.081033 1.385693 3.786792 3.916496 21 C 2.827641 5.851971 2.887387 2.408761 2.702333 22 C 1.789078 6.723501 4.197966 2.885366 3.002003 23 C 1.693571 8.497759 6.630494 4.464403 4.400136 24 C 2.575891 8.629161 6.089208 4.930228 4.904465 25 C 4.009834 9.862275 7.094797 6.393715 6.344424 26 C 4.694903 10.940150 8.453200 7.340567 7.256302 27 C 6.077210 12.122375 9.470902 8.684451 8.593012 28 C 6.789888 12.336415 9.327580 9.180823 9.108166 29 C 6.342928 11.397564 8.119618 8.450078 8.407165 30 C 5.033559 10.135873 6.914393 7.064084 7.037270 31 C 8.216650 13.649918 10.574497 10.608473 10.528554 32 H 8.332117 5.912240 5.524360 5.651653 6.210791 33 H 4.979721 6.096449 5.626205 2.761939 3.488467 34 H 4.817376 2.564310 4.546799 2.461417 2.020800 35 H 8.147298 2.595704 4.554237 6.133786 5.855816 36 H 3.775402 6.126005 2.213252 3.386471 3.660663 37 H 2.424777 9.276412 7.698530 5.239118 5.130923 38 H 4.401142 10.971273 8.838224 7.182030 7.082158 39 H 6.758583 12.975643 10.496017 9.464322 9.355784 40 H 7.178896 11.755143 8.251171 9.081749 9.052576 41 H 4.994211 9.469384 5.976681 6.639783 6.646348 42 H 4.925330 6.253661 2.344317 3.314299 4.084253 43 H 3.872892 6.761240 3.894722 2.543721 3.487448 6 7 8 9 10 6 N 0.000000 7 N 2.270742 0.000000 8 N 2.198387 1.363910 0.000000 9 N 8.037210 6.970346 6.040090 0.000000 10 N 15.595014 14.409542 13.550116 7.626747 0.000000 11 C 1.364897 1.324125 2.093571 8.051495 15.572786 12 C 1.324566 2.218139 1.351873 6.806570 14.332704 13 C 3.613043 2.450306 1.449815 4.664296 12.116801 14 C 4.388309 3.428298 2.505499 3.796924 11.414428 15 C 4.561788 3.361613 2.990412 4.694209 12.137348 16 C 4.562677 3.910787 3.608895 5.635323 13.004710 17 C 5.290691 4.541032 4.604167 6.680180 13.803692 18 C 5.985472 4.761324 5.093271 6.930897 13.792335 19 C 5.960926 4.300030 4.660729 6.213851 13.009575 20 C 5.277077 3.565689 3.633172 5.095621 12.195650 21 C 5.811811 4.647536 3.791674 2.385433 9.960077 22 C 6.765513 5.870092 4.854157 1.346841 8.930319 23 C 8.471715 7.995280 6.810549 2.311802 7.791414 24 C 8.889599 8.051666 7.005056 1.342348 6.876052 25 C 10.313618 9.362827 8.371072 2.445530 5.400702 26 C 11.300912 10.524600 9.453080 3.727755 4.841859 27 C 12.623021 11.750654 10.723917 4.873302 3.516117 28 C 13.043283 11.944138 11.033220 5.078683 2.596672 29 C 12.204691 10.939567 10.127518 4.232285 3.517498 30 C 10.834918 9.616038 8.775010 2.844641 4.841776 31 C 14.449326 13.298377 12.417970 6.479931 1.163870 32 H 2.156335 2.102913 3.136371 9.009384 16.499740 33 H 2.153224 3.245041 2.137734 6.585314 14.012266 34 H 4.380642 4.267238 3.733705 5.834214 13.225062 35 H 6.814322 5.652282 6.098361 7.866173 14.485080 36 H 6.324832 4.809465 4.209038 2.559793 9.755945 37 H 9.183615 8.888724 7.652920 3.346940 7.723594 38 H 11.139823 10.578718 9.423088 4.085126 5.639529 39 H 13.411836 12.649689 11.575483 5.834871 3.499243 40 H 12.708760 11.289193 10.582631 4.869953 3.500553 41 H 10.255090 8.880724 8.145188 2.485700 5.657809 42 H 4.219303 2.510537 2.057401 4.771880 11.991776 43 H 3.989731 3.243175 2.081200 4.523012 11.796214 11 12 13 14 15 11 C 0.000000 12 C 2.097855 0.000000 13 C 3.487280 2.533073 0.000000 14 C 4.367601 3.299505 1.559949 0.000000 15 C 4.252798 3.831720 2.578905 1.570775 0.000000 16 C 4.427760 4.045322 3.617344 2.577725 1.401542 17 C 4.944753 5.057736 4.761487 3.849465 2.402906 18 C 5.338750 5.808371 5.141907 4.381491 2.810766 19 C 5.168133 5.644190 4.468679 3.879776 2.439619 20 C 4.617321 4.717331 3.187709 2.598335 1.398761 21 C 5.723049 4.671666 2.498951 1.486052 2.456226 22 C 6.867158 5.528859 3.557637 2.580365 3.657041 23 C 8.846568 7.172620 5.619314 4.756436 5.902624 24 C 9.056886 7.609507 5.669603 4.815021 5.817360 25 C 10.423035 9.036162 6.991506 6.187870 7.096968 26 C 11.524940 9.997964 8.111440 7.324925 8.308320 27 C 12.794772 11.323666 9.350153 8.588073 9.508557 28 C 13.071214 11.774081 9.614652 8.875330 9.665348 29 C 12.116807 10.976012 8.696086 7.968697 8.651593 30 C 10.771979 9.605361 7.352677 6.592471 7.317904 31 C 14.447430 13.184061 10.989907 10.272846 11.022340 32 H 1.081500 3.141321 4.475440 5.326801 5.009697 33 H 3.157214 1.079707 2.862735 3.405624 4.219806 34 H 4.569662 3.820704 3.856077 2.805706 2.181775 35 H 6.122080 6.762936 6.214880 5.467010 3.896433 36 H 6.010249 5.286012 2.908066 2.197288 2.686538 37 H 9.667038 7.885514 6.530103 5.704006 6.867436 38 H 11.490593 9.827334 8.153997 7.370800 8.444361 39 H 13.654789 12.101100 10.227741 9.473574 10.438055 40 H 12.512790 11.521012 9.150062 8.461834 9.022400 41 H 10.080138 9.075677 6.725083 5.984999 6.585661 42 H 3.759660 3.343618 1.087051 2.183930 2.840325 43 H 4.118105 2.776434 1.092102 2.162467 3.509302 16 17 18 19 20 16 C 0.000000 17 C 1.389998 0.000000 18 C 2.440743 1.398366 0.000000 19 C 2.810614 2.399745 1.388520 0.000000 20 C 2.397602 2.723537 2.374669 1.371192 0.000000 21 C 3.578143 4.712401 5.019722 4.308527 3.025961 22 C 4.544647 5.718878 6.144912 5.539291 4.329853 23 C 6.512601 7.713191 8.316293 7.866704 6.716286 24 C 6.616564 7.708588 8.082612 7.465918 6.357824 25 C 7.927194 8.931495 9.187053 8.507640 7.476577 26 C 9.050175 10.091590 10.440773 9.830536 8.790024 27 C 10.280431 11.259944 11.519458 10.864038 9.879511 28 C 10.523364 11.401899 11.491954 10.741954 9.839385 29 C 9.580864 10.394730 10.370499 9.549662 8.689991 30 C 8.251745 9.121795 9.164640 8.363377 7.435807 31 C 11.886508 12.717789 12.747308 11.976788 11.126401 32 H 5.087989 5.352100 5.602294 5.501201 5.183158 33 H 4.368042 5.522878 6.420436 6.306671 5.294159 34 H 1.082585 2.133739 3.405929 3.891871 3.399647 35 H 3.404757 2.141289 1.089577 2.180531 3.382085 36 H 3.963996 4.877570 4.875989 3.929584 2.712763 37 H 7.375824 8.584038 9.264656 8.883518 7.746296 38 H 9.090803 10.200149 10.686135 10.165314 9.082272 39 H 11.159039 12.163202 12.483287 11.870457 10.874220 40 H 9.996417 10.713092 10.549730 9.664207 8.896047 41 H 7.589833 8.390880 8.320287 7.446122 6.558996 42 H 4.076654 5.031728 5.114967 4.194392 2.942987 43 H 4.483426 5.720190 6.183064 5.515463 4.197854 21 22 23 24 25 21 C 0.000000 22 C 1.382183 0.000000 23 C 3.805611 2.438568 0.000000 24 C 3.540234 2.236130 1.408846 0.000000 25 C 4.822296 3.621685 2.562539 1.475568 0.000000 26 C 6.043605 4.749423 3.027467 2.514797 1.405286 27 C 7.245554 6.010296 4.415579 3.787288 2.428156 28 C 7.443299 6.358479 5.234130 4.279414 2.804031 29 C 6.495919 5.572446 4.986452 3.768765 2.428381 30 C 5.126608 4.185394 3.809752 2.487807 1.406074 31 C 8.826343 7.775566 6.641386 5.712195 4.236832 32 H 6.657093 7.854192 9.891391 10.057899 11.405309 33 H 4.674273 5.283063 6.611808 7.222326 8.668685 34 H 3.901131 4.644020 6.317731 6.649676 8.023794 35 H 6.058599 7.146111 9.270081 9.004641 10.050596 36 H 1.084082 2.088230 4.471280 3.878163 4.939915 37 H 4.852374 3.501341 1.080825 2.240812 2.946106 38 H 6.226255 4.863760 2.719471 2.752457 2.170101 39 H 8.179204 6.897422 5.066532 4.661864 3.410645 40 H 6.976265 6.213186 5.931732 4.635990 3.411521 41 H 4.499867 3.799423 4.087345 2.679741 2.153192 42 H 2.703826 3.885334 6.094627 5.902697 7.098833 43 H 2.758130 3.451500 5.177328 5.350226 6.665773 26 27 28 29 30 26 C 0.000000 27 C 1.388869 0.000000 28 C 2.416969 1.405009 0.000000 29 C 2.797753 2.434219 1.405896 0.000000 30 C 2.422980 2.797076 2.416470 1.387796 0.000000 31 C 3.726400 2.457324 1.432802 2.458850 3.726332 32 H 12.538077 13.792190 14.021423 13.024128 11.692991 33 H 9.516575 10.870052 11.436191 10.748354 9.379039 34 H 9.032204 10.317086 10.699739 9.870283 8.521689 35 H 11.301127 12.335981 12.256579 11.118100 9.964879 36 H 6.271396 7.347299 7.339189 6.243337 4.940204 37 H 2.888804 4.225217 5.278934 5.317584 4.327438 38 H 1.083854 2.130934 3.390949 3.881476 3.413478 39 H 2.149211 1.083947 2.161464 3.416302 3.881015 40 H 3.881874 3.416053 2.161970 1.084131 2.149133 41 H 3.402121 3.880240 3.400762 2.146192 1.083202 42 H 8.305373 9.458039 9.570880 8.549242 7.259778 43 H 7.677874 8.929935 9.290961 8.479475 7.152526 31 32 33 34 35 31 C 0.000000 32 H 15.384137 0.000000 33 H 12.856599 4.172058 0.000000 34 H 12.089484 5.300535 3.921938 0.000000 35 H 13.470050 6.239381 7.399549 4.269557 0.000000 36 H 8.659917 6.851473 5.457199 4.524087 5.862621 37 H 6.613478 10.726828 7.219432 7.073728 10.204450 38 H 4.586329 12.532368 9.242926 8.944637 11.573784 39 H 2.679917 14.670804 11.581705 11.127672 13.301451 40 H 2.681384 13.371029 11.379976 10.385739 11.240322 41 H 4.602179 10.956128 8.960984 7.973483 9.106172 42 H 10.896733 4.603694 3.842443 4.549416 6.150489 43 H 10.667923 5.145385 2.774385 4.544638 7.264128 36 37 38 39 40 36 H 0.000000 37 H 5.549300 0.000000 38 H 6.626143 2.215097 0.000000 39 H 8.347348 4.664500 2.451798 0.000000 40 H 6.566380 6.342646 4.965564 4.311499 0.000000 41 H 4.134000 4.814715 4.308456 4.964185 2.477398 42 H 2.688961 7.067810 8.478556 10.389397 8.886918 43 H 3.310092 6.007131 7.641945 9.750514 9.011492 41 42 43 41 H 0.000000 42 H 6.525014 0.000000 43 H 6.646137 1.781529 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): 0.3099567 0.0578092 0.0546222 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 2787.7188053381 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67606.chk" B after Tr= 0.000004 -0.000003 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3037. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3020 857. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3037. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3020 857. Error on total polarization charges = 0.01037 SCF Done: E(RB3LYP) = -1754.75193615 A.U. after 2 cycles NFock= 2 Conv=0.50D-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 -0.000001014 -0.000000211 -0.000000530 2 9 -0.000000614 0.000002277 0.000000232 3 9 0.000000990 -0.000000055 0.000000306 4 8 -0.000000994 0.000000080 -0.000000383 5 1 -0.000001112 0.000000574 -0.000000294 6 7 -0.000001307 -0.000000583 -0.000000622 7 7 -0.000000123 -0.000000611 -0.000000197 8 7 -0.000000582 -0.000000639 -0.000000302 9 7 0.000000242 -0.000000112 0.000000027 10 7 0.000001650 -0.000000566 0.000000542 11 6 -0.000000629 -0.000000487 -0.000000325 12 6 -0.000001118 -0.000000622 -0.000000569 13 6 -0.000000267 -0.000000685 -0.000000211 14 6 -0.000000280 -0.000000023 -0.000000148 15 6 -0.000000102 0.000000799 0.000000021 16 6 -0.000000413 0.000001183 0.000000127 17 6 -0.000000178 0.000001682 0.000000255 18 6 0.000000595 0.000001951 0.000000611 19 6 0.000000965 0.000000680 0.000000633 20 6 0.000000632 0.000000790 0.000000371 21 6 0.000000117 -0.000000054 -0.000000074 22 6 -0.000000166 -0.000000116 -0.000000051 23 6 -0.000000801 -0.000000268 -0.000000240 24 6 -0.000000119 -0.000000300 0.000000011 25 6 0.000000278 -0.000000308 0.000000030 26 6 -0.000000055 -0.000000447 -0.000000097 27 6 0.000000289 -0.000000443 0.000000034 28 6 0.000000981 -0.000000416 0.000000320 29 6 0.000001323 -0.000000398 0.000000473 30 6 0.000000967 -0.000000278 0.000000326 31 6 0.000001400 -0.000000580 0.000000274 32 1 -0.000000499 -0.000000469 -0.000000281 33 1 -0.000001586 -0.000000689 -0.000000719 34 1 -0.000000994 0.000001197 -0.000000141 35 1 0.000000663 0.000002171 0.000000688 36 1 0.000000618 -0.000000085 0.000000219 37 1 -0.000001172 -0.000000339 -0.000000470 38 1 -0.000000590 -0.000000491 -0.000000319 39 1 0.000000041 -0.000000592 -0.000000108 40 1 0.000001874 -0.000000332 0.000000625 41 1 0.000001234 -0.000000206 0.000000409 42 1 0.000000315 -0.000000856 -0.000000061 43 1 -0.000000459 -0.000001122 -0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002277 RMS 0.000000715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000041 Search for a local minimum. Step number 41 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 41 Trust test= 0.00D+00 RLast= 1.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00037 0.00295 0.00342 0.00657 0.00911 Eigenvalues --- 0.01196 0.01465 0.01504 0.01600 0.01734 Eigenvalues --- 0.01757 0.01793 0.01953 0.02003 0.02017 Eigenvalues --- 0.02019 0.02075 0.02083 0.02088 0.02128 Eigenvalues --- 0.02131 0.02150 0.02159 0.02166 0.02246 Eigenvalues --- 0.02312 0.02322 0.02411 0.02433 0.02441 Eigenvalues --- 0.02526 0.03854 0.04547 0.04739 0.05228 Eigenvalues --- 0.05472 0.06468 0.06637 0.07146 0.07487 Eigenvalues --- 0.07809 0.08260 0.09419 0.11516 0.12841 Eigenvalues --- 0.14445 0.15366 0.15812 0.15957 0.15985 Eigenvalues --- 0.16001 0.16005 0.16009 0.16060 0.16119 Eigenvalues --- 0.16267 0.17551 0.18840 0.19753 0.22033 Eigenvalues --- 0.22472 0.22914 0.23106 0.23252 0.23794 Eigenvalues --- 0.23957 0.24163 0.24301 0.24645 0.24989 Eigenvalues --- 0.25032 0.25075 0.25384 0.25761 0.25983 Eigenvalues --- 0.26630 0.28408 0.31198 0.33226 0.34060 Eigenvalues --- 0.34434 0.34651 0.35007 0.35040 0.35287 Eigenvalues --- 0.35386 0.35407 0.35490 0.35572 0.35714 Eigenvalues --- 0.35934 0.36019 0.36354 0.36575 0.38538 Eigenvalues --- 0.39274 0.39645 0.40510 0.41298 0.41909 Eigenvalues --- 0.42401 0.42499 0.44265 0.44828 0.44959 Eigenvalues --- 0.45611 0.45935 0.46117 0.46216 0.47848 Eigenvalues --- 0.48147 0.49277 0.50497 0.50664 0.51113 Eigenvalues --- 0.52158 0.52904 0.53543 0.54374 0.55709 Eigenvalues --- 0.58815 0.65562 1.25697 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.37283251D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.72230664D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004856 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 3.38087 0.00000 0.00000 0.00000 0.00000 3.38087 R2 3.20038 0.00000 0.00000 0.00000 0.00000 3.20039 R3 2.56536 -0.00000 0.00000 -0.00000 -0.00000 2.56536 R4 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R5 1.83168 0.00000 0.00000 0.00000 0.00000 1.83168 R6 2.68140 0.00000 0.00000 0.00000 0.00000 2.68140 R7 2.57928 0.00000 0.00000 0.00000 0.00000 2.57928 R8 2.50307 0.00000 0.00000 -0.00000 -0.00000 2.50307 R9 2.57742 0.00000 0.00000 -0.00000 -0.00000 2.57742 R10 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R11 2.55467 0.00000 0.00000 0.00000 0.00000 2.55467 R12 2.73975 0.00000 0.00000 -0.00000 -0.00000 2.73975 R13 2.54516 0.00000 0.00000 0.00000 0.00000 2.54516 R14 2.53667 0.00000 0.00000 0.00000 0.00000 2.53667 R15 2.19940 0.00000 0.00000 0.00000 0.00000 2.19940 R16 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R17 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R18 2.94788 -0.00000 0.00000 0.00000 0.00000 2.94788 R19 2.05423 0.00000 0.00000 0.00000 0.00000 2.05423 R20 2.06377 0.00000 0.00000 -0.00000 -0.00000 2.06377 R21 2.96833 0.00000 0.00000 0.00000 0.00000 2.96833 R22 2.80823 0.00000 0.00000 0.00000 0.00000 2.80823 R23 2.64853 -0.00000 0.00000 -0.00000 -0.00000 2.64853 R24 2.64328 -0.00000 0.00000 -0.00000 -0.00000 2.64328 R25 2.62671 0.00000 0.00000 0.00000 0.00000 2.62671 R26 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 R27 2.64253 0.00000 0.00000 0.00000 0.00000 2.64253 R28 2.62392 -0.00000 0.00000 -0.00000 -0.00000 2.62392 R29 2.05900 0.00000 0.00000 -0.00000 -0.00000 2.05900 R30 2.59118 -0.00000 0.00000 -0.00000 -0.00000 2.59118 R31 2.61195 0.00000 0.00000 0.00000 0.00000 2.61195 R32 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R33 2.66233 0.00000 0.00000 -0.00000 -0.00000 2.66233 R34 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R35 2.78842 0.00000 0.00000 -0.00000 -0.00000 2.78842 R36 2.65561 0.00000 0.00000 0.00000 0.00000 2.65561 R37 2.65709 0.00000 0.00000 -0.00000 -0.00000 2.65709 R38 2.62458 0.00000 0.00000 0.00000 0.00000 2.62458 R39 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R40 2.65508 -0.00000 0.00000 0.00000 0.00000 2.65508 R41 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 R42 2.65676 -0.00000 0.00000 -0.00000 -0.00000 2.65676 R43 2.70760 -0.00000 0.00000 -0.00000 -0.00000 2.70760 R44 2.62255 -0.00000 0.00000 0.00000 0.00000 2.62255 R45 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R46 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 A1 1.55060 0.00000 0.00000 -0.00000 -0.00000 1.55060 A2 1.90958 -0.00000 0.00000 -0.00000 -0.00000 1.90958 A3 1.78924 -0.00000 0.00000 -0.00000 -0.00000 1.78924 A4 1.78548 0.00000 0.00000 0.00000 0.00000 1.78548 A5 1.91153 -0.00000 0.00000 -0.00000 -0.00000 1.91153 A6 2.11329 0.00000 0.00000 0.00000 0.00000 2.11329 A7 2.25807 -0.00000 0.00000 -0.00000 -0.00000 2.25807 A8 1.96370 0.00000 0.00000 -0.00000 -0.00000 1.96369 A9 2.01093 0.00000 0.00000 -0.00000 -0.00000 2.01093 A10 2.15051 -0.00000 0.00000 -0.00000 -0.00000 2.15051 A11 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A12 1.92760 0.00000 0.00000 0.00000 0.00000 1.92760 A13 2.21428 -0.00000 0.00000 -0.00000 -0.00000 2.21428 A14 2.14131 -0.00000 0.00000 -0.00000 -0.00000 2.14131 A15 1.96616 0.00000 0.00000 0.00000 0.00000 1.96616 A16 1.87670 0.00000 0.00000 0.00000 0.00000 1.87670 A17 1.90434 -0.00000 0.00000 -0.00000 -0.00000 1.90434 A18 1.91813 0.00000 0.00000 0.00000 0.00000 1.91813 A19 1.88410 -0.00000 0.00000 -0.00000 -0.00000 1.88410 A20 1.91422 0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83070 -0.00000 0.00000 -0.00000 -0.00000 1.83070 A22 1.95395 0.00000 0.00000 -0.00000 -0.00000 1.95395 A23 1.95492 0.00000 0.00000 0.00000 0.00000 1.95492 A24 1.93595 0.00000 0.00000 0.00000 0.00000 1.93595 A25 1.92382 0.00000 0.00000 -0.00000 -0.00000 1.92382 A26 1.86581 -0.00000 0.00000 0.00000 0.00000 1.86581 A27 2.09742 0.00000 0.00000 -0.00000 -0.00000 2.09742 A28 2.12900 -0.00000 0.00000 -0.00000 -0.00000 2.12900 A29 2.05571 0.00000 0.00000 0.00000 0.00000 2.05571 A30 2.07360 -0.00000 0.00000 0.00000 0.00000 2.07360 A31 2.13543 0.00000 0.00000 -0.00000 -0.00000 2.13543 A32 2.07303 0.00000 0.00000 -0.00000 -0.00000 2.07303 A33 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 A34 2.08780 0.00000 0.00000 -0.00000 -0.00000 2.08780 A35 2.13224 -0.00000 0.00000 -0.00000 -0.00000 2.13224 A36 2.07479 -0.00000 0.00000 -0.00000 -0.00000 2.07479 A37 2.06392 0.00000 0.00000 0.00000 0.00000 2.06392 A38 2.14344 0.00000 0.00000 0.00000 0.00000 2.14344 A39 2.07239 0.00000 0.00000 0.00000 0.00000 2.07239 A40 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 A41 2.08367 0.00000 0.00000 0.00000 0.00000 2.08367 A42 2.15481 -0.00000 0.00000 -0.00000 -0.00000 2.15481 A43 2.23723 0.00000 0.00000 -0.00000 -0.00000 2.23723 A44 2.03568 -0.00000 0.00000 0.00000 0.00000 2.03568 A45 2.01027 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09426 A65 2.09393 -0.00000 0.00000 -0.00000 -0.00000 2.09393 A66 2.09500 0.00000 0.00000 -0.00000 -0.00000 2.09500 A67 2.09017 0.00000 0.00000 -0.00000 -0.00000 2.09017 A68 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A69 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A70 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A71 2.08035 -0.00000 0.00000 0.00000 0.00000 2.08035 A72 2.09577 0.00000 0.00000 0.00000 0.00000 2.09577 A73 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00679 -0.00000 0.00000 -0.00000 -0.00000 -0.00679 D2 3.08630 -0.00000 0.00000 -0.00000 -0.00000 3.08630 D3 0.00167 0.00000 0.00000 -0.00000 -0.00000 0.00167 D4 3.13768 0.00000 0.00000 -0.00001 -0.00001 3.13767 D5 -2.91218 -0.00000 0.00000 -0.00000 -0.00000 -2.91219 D6 -0.81134 0.00000 0.00000 -0.00000 -0.00000 -0.81135 D7 1.28426 -0.00000 0.00000 -0.00000 -0.00000 1.28425 D8 0.00207 -0.00000 0.00000 -0.00000 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0.00000 0.01025 D27 -3.08496 0.00000 0.00000 0.00000 0.00000 -3.08495 D28 -0.00914 0.00000 0.00000 -0.00000 -0.00000 -0.00915 D29 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D30 1.13020 -0.00000 0.00000 -0.00001 -0.00001 1.13020 D31 -0.98254 -0.00000 0.00000 -0.00001 -0.00001 -0.98255 D32 -3.04556 -0.00000 0.00000 -0.00001 -0.00001 -3.04557 D33 -3.06074 -0.00000 0.00000 -0.00001 -0.00001 -3.06074 D34 1.10970 -0.00000 0.00000 -0.00001 -0.00001 1.10970 D35 -0.95332 0.00000 0.00000 -0.00001 -0.00001 -0.95332 D36 -0.97359 -0.00000 0.00000 -0.00001 -0.00001 -0.97360 D37 -3.08634 -0.00000 0.00000 -0.00001 -0.00001 -3.08634 D38 1.13383 0.00000 0.00000 -0.00001 -0.00001 1.13382 D39 -0.03748 0.00000 0.00000 0.00000 0.00000 -0.03748 D40 -3.12851 0.00000 0.00000 0.00000 0.00000 -3.12851 D41 2.00090 0.00000 0.00000 -0.00000 -0.00000 2.00090 D42 -1.09013 0.00000 0.00000 -0.00000 -0.00000 -1.09013 D43 -2.18439 0.00000 0.00000 -0.00000 -0.00000 -2.18439 D44 1.00776 0.00000 0.00000 -0.00000 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0.00008 0.00008 0.05766 D82 -3.08385 0.00000 0.00000 0.00008 0.00008 -3.08378 D83 -3.13942 -0.00000 0.00000 0.00000 0.00000 -3.13942 D84 0.00629 0.00000 0.00000 0.00001 0.00001 0.00630 D85 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13546 0.00000 0.00000 0.00001 0.00001 -3.13545 D87 3.13957 -0.00000 0.00000 -0.00000 -0.00000 3.13957 D88 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D89 -0.00187 -0.00000 0.00000 -0.00000 -0.00000 -0.00187 D90 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D91 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D92 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D93 3.13690 0.00000 0.00000 -0.00001 -0.00001 3.13689 D94 -0.00335 -0.00000 0.00000 -0.00000 -0.00000 -0.00335 D95 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D96 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D99 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D100 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D105 -3.14073 0.00000 0.00000 0.00000 0.00000 -3.14073 D106 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000299 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-5.895413D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176882 5.333949 7.729714 2 9 0 -0.350505 7.448549 1.367922 3 9 0 2.902451 10.173574 4.808662 4 8 0 2.671184 5.922601 5.014287 5 1 0 1.722942 5.726719 4.969835 6 7 0 5.256295 6.050361 1.667025 7 7 0 4.960326 8.130605 2.527988 8 7 0 4.756944 7.180621 3.485285 9 7 0 1.853773 7.720684 8.754304 10 7 0 -0.051498 9.152086 15.999186 11 6 0 5.255750 7.400056 1.463879 12 6 0 4.935174 5.952811 2.948368 13 6 0 4.377391 7.547836 4.835491 14 6 0 2.858719 7.325540 5.114170 15 6 0 1.977446 8.111040 4.077985 16 6 0 1.169529 7.414292 3.169067 17 6 0 0.428363 8.136718 2.241238 18 6 0 0.421222 9.534908 2.220252 19 6 0 1.247326 10.222953 3.098963 20 6 0 2.010625 9.506269 3.984348 21 6 0 2.502942 7.840381 6.462025 22 6 0 2.170139 7.117726 7.592265 23 6 0 1.760349 5.492572 9.363581 24 6 0 1.630390 6.842629 9.744768 25 6 0 1.271556 7.317343 11.095022 26 6 0 1.088469 6.424432 12.164610 27 6 0 0.748322 6.891508 13.427581 28 6 0 0.585677 8.270612 13.641281 29 6 0 0.768264 9.172795 12.578609 30 6 0 1.107890 8.695538 11.320492 31 6 0 0.234197 8.756806 14.942434 32 1 0 5.485002 7.855708 0.510220 33 1 0 4.821779 5.044159 3.520435 34 1 0 1.137886 6.332771 3.132977 35 1 0 -0.268735 10.037066 1.542776 36 1 0 2.502326 8.917310 6.586355 37 1 0 1.621844 4.613966 9.977626 38 1 0 1.213049 5.356988 12.023957 39 1 0 0.609585 6.195981 14.247298 40 1 0 0.643097 10.236862 12.744241 41 1 0 1.249125 9.385952 10.497869 42 1 0 4.629145 8.596406 4.972605 43 1 0 4.942363 6.938319 5.543999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164608 0.000000 3 F 5.699208 5.463166 0.000000 4 O 2.822125 4.975449 4.262222 0.000000 5 H 2.824405 4.498628 4.603449 0.969282 0.000000 6 N 6.837560 5.786242 5.693097 4.231227 4.847461 7 N 6.528920 5.478675 3.689180 4.036971 4.714015 8 N 5.299254 5.535435 3.761416 2.875910 3.677348 9 N 2.617383 7.713076 4.762823 4.229538 4.279629 10 N 9.376994 14.733138 11.618824 11.769052 11.684536 11 C 7.280722 5.607285 4.941457 4.633384 5.250953 12 C 5.554497 5.716068 5.040585 3.065059 3.802088 13 C 4.256766 5.864034 3.011756 2.363154 3.221896 14 C 3.357440 4.934433 2.864707 1.418937 1.966482 15 C 4.592073 3.633551 2.375620 2.479355 2.558351 16 C 5.112933 2.357074 3.647592 2.808014 2.529216 17 C 6.405950 1.357532 4.106283 4.197899 3.863841 18 C 7.147347 2.382210 3.642013 5.090945 4.874114 19 C 6.797815 3.639627 2.380115 4.918217 4.893107 20 C 5.609248 4.081033 1.385692 3.786792 3.916497 21 C 2.827641 5.851972 2.887387 2.408761 2.702333 22 C 1.789078 6.723506 4.197968 2.885367 3.002004 23 C 1.693571 8.497771 6.630495 4.464404 4.400140 24 C 2.575891 8.629173 6.089210 4.930228 4.904468 25 C 4.009834 9.862290 7.094800 6.393716 6.344427 26 C 4.694902 10.940198 8.453198 7.340568 7.256318 27 C 6.077209 12.122421 9.470902 8.684451 8.593026 28 C 6.789886 12.336433 9.327586 9.180824 9.108170 29 C 6.342927 11.397551 8.119629 8.450078 8.407158 30 C 5.033559 10.135855 6.914403 7.064084 7.037260 31 C 8.216648 13.649937 10.574504 10.608474 10.528557 32 H 8.332108 5.912239 5.524372 5.651646 6.210785 33 H 4.979707 6.096467 5.626211 2.761940 3.488471 34 H 4.817380 2.564310 4.546799 2.461416 2.020801 35 H 8.147304 2.595704 4.554236 6.133786 5.855818 36 H 3.775402 6.126006 2.213253 3.386472 3.660663 37 H 2.424778 9.276423 7.698531 5.239119 5.130927 38 H 4.401140 10.971345 8.838216 7.182030 7.082184 39 H 6.758581 12.975709 10.496015 9.464323 9.355805 40 H 7.178895 11.755108 8.251187 9.081749 9.052561 41 H 4.994211 9.469334 5.976697 6.639783 6.646327 42 H 4.925329 6.253657 2.344315 3.314299 4.084254 43 H 3.872885 6.761242 3.894719 2.543724 3.487450 6 7 8 9 10 6 N 0.000000 7 N 2.270742 0.000000 8 N 2.198387 1.363910 0.000000 9 N 8.037205 6.970346 6.040086 0.000000 10 N 15.595006 14.409545 13.550111 7.626748 0.000000 11 C 1.364897 1.324125 2.093571 8.051494 15.572786 12 C 1.324566 2.218139 1.351874 6.806563 14.332694 13 C 3.613043 2.450307 1.449815 4.664292 12.116797 14 C 4.388309 3.428297 2.505499 3.796924 11.414430 15 C 4.561796 3.361614 2.990416 4.694213 12.137357 16 C 4.562685 3.910784 3.608898 5.635330 13.004722 17 C 5.290703 4.541030 4.604171 6.680188 13.803709 18 C 5.985487 4.761327 5.093276 6.930905 13.792355 19 C 5.960939 4.300035 4.660735 6.213857 13.009591 20 C 5.277089 3.565694 3.633178 5.095626 12.195660 21 C 5.811811 4.647538 3.791674 2.385433 9.960079 22 C 6.765508 5.870091 4.854153 1.346841 8.930320 23 C 8.471702 7.995274 6.810540 2.311803 7.791411 24 C 8.889590 8.051662 7.005049 1.342348 6.876052 25 C 10.313608 9.362825 8.371065 2.445531 5.400702 26 C 11.300885 10.524580 9.453053 3.727753 4.841859 27 C 12.622996 11.750637 10.723893 4.873302 3.516117 28 C 13.043274 11.944138 11.033214 5.078684 2.596672 29 C 12.204699 10.939585 10.127530 4.232288 3.517497 30 C 10.834928 9.616057 8.775024 2.844644 4.841776 31 C 14.449318 13.298379 12.417965 6.479932 1.163870 32 H 2.156335 2.102913 3.136371 9.009384 16.499743 33 H 2.153224 3.245041 2.137734 6.585305 14.012249 34 H 4.380646 4.267232 3.733705 5.834220 13.225072 35 H 6.814338 5.652284 6.098366 7.866181 14.485103 36 H 6.324836 4.809471 4.209041 2.559793 9.755949 37 H 9.183602 8.888718 7.652912 3.346940 7.723587 38 H 11.139778 10.578680 9.423044 4.085122 5.639529 39 H 13.411800 12.649661 11.575449 5.834869 3.499243 40 H 12.708780 11.289225 10.582657 4.869957 3.500553 41 H 10.255115 8.880761 8.145221 2.485706 5.657809 42 H 4.219303 2.510538 2.057402 4.771879 11.991776 43 H 3.989730 3.243176 2.081200 4.523002 11.796201 11 12 13 14 15 11 C 0.000000 12 C 2.097855 0.000000 13 C 3.487280 2.533073 0.000000 14 C 4.367601 3.299507 1.559949 0.000000 15 C 4.252802 3.831728 2.578905 1.570775 0.000000 16 C 4.427761 4.045332 3.617344 2.577725 1.401542 17 C 4.944757 5.057749 4.761487 3.849465 2.402906 18 C 5.338759 5.808384 5.141907 4.381491 2.810766 19 C 5.168144 5.644202 4.468679 3.879775 2.439618 20 C 4.617330 4.717341 3.187709 2.598335 1.398761 21 C 5.723050 4.671665 2.498950 1.486052 2.456227 22 C 6.867155 5.528854 3.557634 2.580365 3.657044 23 C 8.846560 7.172607 5.619308 4.756435 5.902629 24 C 9.056880 7.609496 5.669597 4.815021 5.817366 25 C 10.423030 9.036151 6.991500 6.187871 7.096974 26 C 11.524917 9.997934 8.111413 7.324922 8.308335 27 C 12.794753 11.323638 9.350129 8.588071 9.508572 28 C 13.071212 11.774070 9.614647 8.875331 9.665356 29 C 12.116821 10.976018 8.696100 7.968701 8.651592 30 C 10.771994 9.605369 7.352693 6.592475 7.317901 31 C 14.447429 13.184050 10.989902 10.272848 11.022349 32 H 1.081500 3.141321 4.475440 5.326800 5.009700 33 H 3.157214 1.079707 2.862735 3.405626 4.219816 34 H 4.569659 3.820712 3.856077 2.805706 2.181775 35 H 6.122089 6.762950 6.214880 5.467011 3.896433 36 H 6.010255 5.286015 2.908067 2.197288 2.686538 37 H 9.667029 7.885501 6.530098 5.704007 6.867441 38 H 11.490553 9.827285 8.153951 7.370793 8.444382 39 H 13.654759 12.101060 10.227706 9.473570 10.438075 40 H 12.512818 11.521031 9.150090 8.461841 9.022394 41 H 10.080169 9.075703 6.725120 5.985007 6.585648 42 H 3.759661 3.343618 1.087051 2.183930 2.840323 43 H 4.118105 2.776433 1.092102 2.162467 3.509302 16 17 18 19 20 16 C 0.000000 17 C 1.389998 0.000000 18 C 2.440743 1.398366 0.000000 19 C 2.810613 2.399744 1.388519 0.000000 20 C 2.397602 2.723538 2.374669 1.371192 0.000000 21 C 3.578144 4.712403 5.019723 4.308527 3.025962 22 C 4.544651 5.718883 6.144917 5.539294 4.329856 23 C 6.512609 7.713200 8.316303 7.866711 6.716290 24 C 6.616573 7.708599 8.082623 7.465926 6.357829 25 C 7.927204 8.931508 9.187067 8.507651 7.476584 26 C 9.050203 10.091629 10.440811 9.830562 8.790038 27 C 10.280459 11.259982 11.519496 10.864064 9.879526 28 C 10.523376 11.401915 11.491971 10.741969 9.839394 29 C 9.580857 10.394721 10.370493 9.549661 8.689993 30 C 8.251735 9.121781 9.164629 8.363372 7.435807 31 C 11.886520 12.717805 12.747326 11.976803 11.126411 32 H 5.087988 5.352102 5.602302 5.501212 5.183167 33 H 4.368056 5.522895 6.420451 6.306683 5.294169 34 H 1.082585 2.133739 3.405929 3.891870 3.399647 35 H 3.404757 2.141289 1.089577 2.180531 3.382085 36 H 3.963996 4.877570 4.875989 3.929584 2.712763 37 H 7.375831 8.584047 9.264665 8.883524 7.746300 38 H 9.090846 10.200207 10.686189 10.165349 9.082289 39 H 11.159078 12.163255 12.483339 11.870493 10.874238 40 H 9.996399 10.713066 10.549707 9.664196 8.896045 41 H 7.589804 8.390840 8.320250 7.446099 6.558988 42 H 4.076651 5.031725 5.114964 4.194388 2.942984 43 H 4.483428 5.720191 6.183064 5.515462 4.197853 21 22 23 24 25 21 C 0.000000 22 C 1.382183 0.000000 23 C 3.805612 2.438568 0.000000 24 C 3.540234 2.236130 1.408846 0.000000 25 C 4.822296 3.621685 2.562537 1.475568 0.000000 26 C 6.043602 4.749421 3.027466 2.514797 1.405286 27 C 7.245552 6.010295 4.415577 3.787287 2.428156 28 C 7.443301 6.358479 5.234127 4.279413 2.804031 29 C 6.495924 5.572449 4.986450 3.768765 2.428381 30 C 5.126614 4.185396 3.809750 2.487807 1.406074 31 C 8.826345 7.775566 6.641383 5.712194 4.236832 32 H 6.657094 7.854190 9.891383 10.057895 11.405306 33 H 4.674271 5.283056 6.611791 7.222311 8.668669 34 H 3.901132 4.644024 6.317739 6.649684 8.023803 35 H 6.058600 7.146116 9.270092 9.004653 10.050612 36 H 1.084082 2.088230 4.471280 3.878163 4.939916 37 H 4.852375 3.501341 1.080825 2.240811 2.946103 38 H 6.226247 4.863755 2.719471 2.752455 2.170101 39 H 8.179201 6.897420 5.066531 4.661864 3.410645 40 H 6.976273 6.213189 5.931729 4.635990 3.411521 41 H 4.499876 3.799427 4.087342 2.679742 2.153192 42 H 2.703828 3.885334 6.094624 5.902695 7.098831 43 H 2.758126 3.451493 5.177316 5.350213 6.665759 26 27 28 29 30 26 C 0.000000 27 C 1.388869 0.000000 28 C 2.416969 1.405009 0.000000 29 C 2.797753 2.434219 1.405896 0.000000 30 C 2.422980 2.797076 2.416470 1.387796 0.000000 31 C 3.726399 2.457324 1.432802 2.458850 3.726332 32 H 12.538057 13.792173 14.021423 13.024145 11.693008 33 H 9.516539 10.870018 11.436175 10.748355 9.379042 34 H 9.032234 10.317114 10.699749 9.870275 8.521677 35 H 11.301172 12.336026 12.256599 11.118091 9.964865 36 H 6.271392 7.347298 7.339193 6.243345 4.940212 37 H 2.888802 4.225214 5.278928 5.317578 4.327432 38 H 1.083855 2.130935 3.390950 3.881476 3.413479 39 H 2.149211 1.083947 2.161464 3.416303 3.881016 40 H 3.881875 3.416053 2.161970 1.084131 2.149133 41 H 3.402122 3.880240 3.400762 2.146192 1.083203 42 H 8.305347 9.458017 9.570879 8.549265 7.259803 43 H 7.677830 8.929896 9.290947 8.479488 7.152543 31 32 33 34 35 31 C 0.000000 32 H 15.384139 0.000000 33 H 12.856582 4.172058 0.000000 34 H 12.089494 5.300529 3.921952 0.000000 35 H 13.470072 6.239389 7.399566 4.269557 0.000000 36 H 8.659921 6.851480 5.457199 4.524087 5.862621 37 H 6.613471 10.726820 7.219416 7.073735 10.204460 38 H 4.586330 12.532332 9.242872 8.944682 11.573849 39 H 2.679917 14.670777 11.581660 11.127711 13.301514 40 H 2.681383 13.371059 11.379989 10.385718 11.240293 41 H 4.602179 10.956160 8.961005 7.973452 9.106127 42 H 10.896733 4.603695 3.842442 4.549414 6.150485 43 H 10.667910 5.145386 2.774382 4.544641 7.264128 36 37 38 39 40 36 H 0.000000 37 H 5.549301 0.000000 38 H 6.626134 2.215100 0.000000 39 H 8.347344 4.664498 2.451800 0.000000 40 H 6.566393 6.342639 4.965564 4.311499 0.000000 41 H 4.134016 4.814709 4.308456 4.964186 2.477399 42 H 2.688964 7.067809 8.478509 10.389361 8.886957 43 H 3.310089 6.007122 7.641875 9.750458 9.011524 41 42 43 41 H 0.000000 42 H 6.525064 0.000000 43 H 6.646182 1.781529 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): 0.3099566 0.0578092 0.0546221 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 2787.7184406346 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67606.chk" B after Tr= -0.000072 0.000040 -0.000023 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3037. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3035 2942. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3037. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2682 595. Error on total polarization charges = 0.01037 SCF Done: E(RB3LYP) = -1754.75193615 A.U. after 5 cycles NFock= 5 Conv=0.59D-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 -0.000001046 -0.000000079 -0.000000301 2 9 -0.000000608 0.000002240 0.000000216 3 9 0.000001197 0.000000141 0.000000561 4 8 -0.000001020 0.000000158 -0.000000317 5 1 -0.000001105 0.000000563 -0.000000303 6 7 -0.000001211 -0.000000518 -0.000000602 7 7 -0.000000233 -0.000000569 -0.000000116 8 7 -0.000000472 -0.000000616 -0.000000354 9 7 0.000000256 -0.000000202 0.000000039 10 7 0.000001669 -0.000000591 0.000000485 11 6 -0.000000629 -0.000000597 -0.000000353 12 6 -0.000001299 -0.000000588 -0.000000571 13 6 -0.000000170 -0.000000761 -0.000000257 14 6 -0.000000345 0.000000019 -0.000000140 15 6 0.000000046 0.000000324 0.000000199 16 6 -0.000000479 0.000001195 0.000000011 17 6 -0.000000157 0.000001853 0.000000324 18 6 0.000000414 0.000001505 0.000000496 19 6 0.000000792 0.000001524 0.000000409 20 6 0.000000650 0.000000435 0.000000324 21 6 0.000000047 -0.000000109 0.000000111 22 6 -0.000000173 -0.000000191 -0.000000120 23 6 -0.000000775 -0.000000300 -0.000000484 24 6 -0.000000052 -0.000000211 -0.000000172 25 6 0.000000267 -0.000000339 0.000000053 26 6 -0.000000077 -0.000000461 -0.000000058 27 6 0.000000287 -0.000000502 0.000000005 28 6 0.000000996 -0.000000513 0.000000308 29 6 0.000001345 -0.000000339 0.000000436 30 6 0.000000996 -0.000000258 0.000000276 31 6 0.000001361 -0.000000512 0.000000429 32 1 -0.000000494 -0.000000449 -0.000000269 33 1 -0.000001587 -0.000000707 -0.000000727 34 1 -0.000000987 0.000001213 -0.000000120 35 1 0.000000723 0.000002177 0.000000712 36 1 0.000000623 -0.000000120 0.000000209 37 1 -0.000001155 -0.000000276 -0.000000510 38 1 -0.000000614 -0.000000457 -0.000000319 39 1 0.000000030 -0.000000573 -0.000000124 40 1 0.000001890 -0.000000316 0.000000636 41 1 0.000001250 -0.000000215 0.000000424 42 1 0.000000298 -0.000000865 -0.000000045 43 1 -0.000000450 -0.000001114 -0.000000398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002240 RMS 0.000000717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000331 RMS 0.000000044 Search for a local minimum. Step number 42 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 42 DE= 2.27D-12 DEPred=-5.90D-12 R=-3.86D-01 Trust test=-3.86D-01 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00033 0.00289 0.00356 0.00640 0.00911 Eigenvalues --- 0.01199 0.01464 0.01504 0.01602 0.01735 Eigenvalues --- 0.01758 0.01794 0.01954 0.02005 0.02017 Eigenvalues --- 0.02019 0.02079 0.02083 0.02088 0.02128 Eigenvalues --- 0.02131 0.02151 0.02159 0.02167 0.02246 Eigenvalues --- 0.02303 0.02323 0.02411 0.02436 0.02441 Eigenvalues --- 0.02526 0.03838 0.04564 0.04742 0.05235 Eigenvalues --- 0.05473 0.06474 0.06664 0.07153 0.07509 Eigenvalues --- 0.07846 0.08261 0.09426 0.11797 0.12867 Eigenvalues --- 0.14487 0.15356 0.15825 0.15956 0.15985 Eigenvalues --- 0.16001 0.16005 0.16009 0.16064 0.16114 Eigenvalues --- 0.16274 0.17556 0.18806 0.19811 0.22031 Eigenvalues --- 0.22474 0.22912 0.23112 0.23250 0.23793 Eigenvalues --- 0.23948 0.24164 0.24313 0.24662 0.24981 Eigenvalues --- 0.25032 0.25081 0.25372 0.25760 0.25980 Eigenvalues --- 0.26635 0.28419 0.31190 0.33250 0.34056 Eigenvalues --- 0.34440 0.34668 0.35034 0.35051 0.35289 Eigenvalues --- 0.35386 0.35407 0.35495 0.35576 0.35727 Eigenvalues --- 0.35943 0.36022 0.36381 0.36660 0.38543 Eigenvalues --- 0.39270 0.39635 0.40493 0.41288 0.41910 Eigenvalues --- 0.42298 0.42538 0.44333 0.44854 0.44987 Eigenvalues --- 0.45634 0.45950 0.46126 0.46233 0.47799 Eigenvalues --- 0.48157 0.49352 0.50529 0.50627 0.51173 Eigenvalues --- 0.52185 0.52933 0.53560 0.54368 0.55709 Eigenvalues --- 0.58822 0.65521 1.25698 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-2.08594080D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30736 0.69264 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003407 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 3.38087 -0.00000 -0.00000 0.00000 -0.00000 3.38087 R2 3.20039 -0.00000 -0.00000 0.00000 -0.00000 3.20039 R3 2.56536 0.00000 0.00000 -0.00000 0.00000 2.56536 R4 2.61858 0.00000 0.00000 -0.00000 0.00000 2.61858 R5 1.83168 -0.00000 -0.00000 0.00000 -0.00000 1.83168 R6 2.68140 -0.00000 -0.00000 -0.00000 -0.00000 2.68140 R7 2.57928 -0.00000 -0.00000 -0.00000 -0.00000 2.57928 R8 2.50307 0.00000 0.00000 0.00000 0.00000 2.50307 R9 2.57742 -0.00000 0.00000 -0.00000 -0.00000 2.57742 R10 2.50223 0.00000 0.00000 -0.00000 0.00000 2.50223 R11 2.55467 -0.00000 -0.00000 0.00000 -0.00000 2.55467 R12 2.73975 -0.00000 0.00000 -0.00000 0.00000 2.73975 R13 2.54516 -0.00000 -0.00000 -0.00000 -0.00000 2.54516 R14 2.53667 -0.00000 -0.00000 0.00000 0.00000 2.53667 R15 2.19940 -0.00000 -0.00000 0.00000 0.00000 2.19940 R16 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R17 2.04035 0.00000 -0.00000 0.00000 0.00000 2.04035 R18 2.94788 0.00000 -0.00000 -0.00000 -0.00000 2.94788 R19 2.05423 -0.00000 -0.00000 0.00000 -0.00000 2.05423 R20 2.06377 -0.00000 0.00000 0.00000 0.00000 2.06377 R21 2.96833 -0.00000 -0.00000 0.00000 0.00000 2.96833 R22 2.80823 -0.00000 -0.00000 -0.00000 -0.00000 2.80823 R23 2.64853 -0.00000 0.00000 -0.00000 0.00000 2.64853 R24 2.64328 0.00000 0.00000 -0.00000 0.00000 2.64328 R25 2.62671 -0.00000 -0.00000 -0.00000 -0.00000 2.62671 R26 2.04579 -0.00000 -0.00000 0.00000 -0.00000 2.04579 R27 2.64253 -0.00000 -0.00000 0.00000 -0.00000 2.64253 R28 2.62392 0.00000 0.00000 -0.00000 0.00000 2.62392 R29 2.05900 -0.00000 0.00000 -0.00000 -0.00000 2.05900 R30 2.59118 0.00000 0.00000 -0.00000 0.00000 2.59118 R31 2.61195 -0.00000 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1.78924 A4 1.78548 -0.00000 -0.00000 0.00000 -0.00000 1.78548 A5 1.91153 0.00000 0.00000 -0.00000 0.00000 1.91153 A6 2.11329 -0.00000 -0.00000 0.00000 -0.00000 2.11329 A7 2.25807 0.00000 0.00000 -0.00000 0.00000 2.25807 A8 1.96369 -0.00000 0.00000 0.00000 0.00000 1.96369 A9 2.01093 0.00000 0.00000 0.00000 0.00000 2.01093 A10 2.15051 0.00000 0.00000 -0.00000 0.00000 2.15051 A11 2.12173 -0.00000 -0.00000 0.00000 -0.00000 2.12173 A12 1.92760 -0.00000 -0.00000 0.00000 -0.00000 1.92760 A13 2.21428 -0.00000 0.00000 -0.00000 -0.00000 2.21428 A14 2.14131 0.00000 0.00000 -0.00000 0.00000 2.14131 A15 1.96616 -0.00000 -0.00000 0.00000 -0.00000 1.96616 A16 1.87670 -0.00000 -0.00000 0.00000 -0.00000 1.87670 A17 1.90434 0.00000 0.00000 -0.00000 0.00000 1.90434 A18 1.91813 -0.00000 -0.00000 0.00000 0.00000 1.91813 A19 1.88410 0.00000 0.00000 -0.00000 0.00000 1.88410 A20 1.91422 -0.00000 0.00000 -0.00000 0.00000 1.91422 A21 1.83070 0.00000 0.00000 -0.00000 0.00000 1.83070 A22 1.95395 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00335 D95 -0.00086 0.00000 0.00000 -0.00000 0.00000 -0.00086 D96 3.14109 0.00000 -0.00000 -0.00000 -0.00000 3.14109 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00185 0.00000 0.00000 -0.00000 0.00000 -0.00185 D99 0.00100 0.00000 -0.00000 -0.00000 -0.00000 0.00100 D100 -3.14107 0.00000 0.00000 -0.00000 -0.00000 -3.14107 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 0.00016 0.00000 0.00000 0.00000 0.00000 0.00017 D103 0.00038 -0.00000 -0.00000 0.00000 -0.00000 0.00038 D104 3.14082 0.00000 0.00000 -0.00000 0.00000 3.14082 D105 -3.14073 -0.00000 -0.00000 0.00000 -0.00000 -3.14073 D106 -0.00028 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.365466D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176903 5.333947 7.729719 2 9 0 -0.350513 7.448523 1.367937 3 9 0 2.902440 10.173573 4.808661 4 8 0 2.671201 5.922599 5.014291 5 1 0 1.722960 5.726710 4.969841 6 7 0 5.256295 6.050380 1.667014 7 7 0 4.960319 8.130621 2.527983 8 7 0 4.756946 7.180633 3.485278 9 7 0 1.853779 7.720682 8.754305 10 7 0 -0.051511 9.152094 15.999179 11 6 0 5.255742 7.400075 1.463871 12 6 0 4.935180 5.952826 2.948358 13 6 0 4.377397 7.547844 4.835487 14 6 0 2.858728 7.325538 5.114172 15 6 0 1.977445 8.111032 4.077989 16 6 0 1.169529 7.414278 3.169076 17 6 0 0.428354 8.136698 2.241249 18 6 0 0.421204 9.534889 2.220262 19 6 0 1.247308 10.222940 3.098968 20 6 0 2.010615 9.506262 3.984351 21 6 0 2.502951 7.840379 6.462027 22 6 0 2.170151 7.117724 7.592268 23 6 0 1.760365 5.492570 9.363585 24 6 0 1.630398 6.842627 9.744770 25 6 0 1.271557 7.317342 11.095022 26 6 0 1.088409 6.424429 12.164597 27 6 0 0.748259 6.891507 13.427566 28 6 0 0.585671 8.270617 13.641277 29 6 0 0.768318 9.172801 12.578618 30 6 0 1.107947 8.695542 11.320503 31 6 0 0.234186 8.756812 14.942428 32 1 0 5.484987 7.855731 0.510211 33 1 0 4.821792 5.044172 3.520424 34 1 0 1.137893 6.332757 3.132986 35 1 0 -0.268759 10.037041 1.542788 36 1 0 2.502330 8.917308 6.586356 37 1 0 1.621868 4.613963 9.977631 38 1 0 1.212940 5.356980 12.023936 39 1 0 0.609473 6.195977 14.247273 40 1 0 0.643195 10.236873 12.744258 41 1 0 1.249229 9.385958 10.497890 42 1 0 4.629146 8.596415 4.972602 43 1 0 4.942375 6.938329 5.543991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164603 0.000000 3 F 5.699208 5.463165 0.000000 4 O 2.822125 4.975449 4.262222 0.000000 5 H 2.824404 4.498627 4.603449 0.969282 0.000000 6 N 6.837567 5.786237 5.693092 4.231229 4.847462 7 N 6.528924 5.478676 3.689175 4.036973 4.714016 8 N 5.299259 5.535435 3.761412 2.875911 3.677348 9 N 2.617382 7.713068 4.762822 4.229538 4.279627 10 N 9.376996 14.733119 11.618819 11.769051 11.684533 11 C 7.280727 5.607284 4.941451 4.633387 5.250955 12 C 5.554504 5.716064 5.040582 3.065060 3.802088 13 C 4.256770 5.864034 3.011755 2.363154 3.221896 14 C 3.357441 4.934433 2.864707 1.418937 1.966482 15 C 4.592071 3.633551 2.375620 2.479355 2.558350 16 C 5.112930 2.357074 3.647592 2.808014 2.529215 17 C 6.405946 1.357532 4.106283 4.197899 3.863840 18 C 7.147343 2.382210 3.642013 5.090945 4.874113 19 C 6.797813 3.639627 2.380115 4.918218 4.893107 20 C 5.609247 4.081033 1.385693 3.786792 3.916497 21 C 2.827641 5.851971 2.887387 2.408761 2.702333 22 C 1.789078 6.723501 4.197967 2.885367 3.002003 23 C 1.693571 8.497761 6.630495 4.464404 4.400137 24 C 2.575891 8.629162 6.089209 4.930228 4.904466 25 C 4.009834 9.862277 7.094799 6.393716 6.344424 26 C 4.694903 10.940162 8.453200 7.340568 7.256306 27 C 6.077210 12.122386 9.470902 8.684451 8.593016 28 C 6.789888 12.336416 9.327582 9.180824 9.108167 29 C 6.342928 11.397556 8.119622 8.450078 8.407162 30 C 5.033559 10.135864 6.914396 7.064084 7.037266 31 C 8.216649 13.649919 10.574499 10.608474 10.528554 32 H 8.332113 5.912239 5.524365 5.651648 6.210787 33 H 4.979716 6.096461 5.626208 2.761940 3.488470 34 H 4.817377 2.564310 4.546799 2.461417 2.020800 35 H 8.147299 2.595704 4.554236 6.133786 5.855817 36 H 3.775402 6.126005 2.213253 3.386472 3.660663 37 H 2.424778 9.276413 7.698531 5.239119 5.130924 38 H 4.401142 10.971292 8.838222 7.182031 7.082166 39 H 6.758583 12.975660 10.496017 9.464323 9.355790 40 H 7.178896 11.755128 8.251176 9.081749 9.052570 41 H 4.994211 9.469365 5.976686 6.639783 6.646341 42 H 4.925331 6.253660 2.344316 3.314299 4.084254 43 H 3.872891 6.761242 3.894720 2.543722 3.487449 6 7 8 9 10 6 N 0.000000 7 N 2.270742 0.000000 8 N 2.198387 1.363910 0.000000 9 N 8.037208 6.970347 6.040089 0.000000 10 N 15.595012 14.409545 13.550116 7.626747 0.000000 11 C 1.364897 1.324125 2.093571 8.051495 15.572787 12 C 1.324566 2.218139 1.351874 6.806568 14.332702 13 C 3.613043 2.450307 1.449815 4.664296 12.116801 14 C 4.388309 3.428297 2.505499 3.796924 11.414428 15 C 4.561792 3.361613 2.990414 4.694209 12.137349 16 C 4.562682 3.910785 3.608897 5.635324 13.004711 17 C 5.290698 4.541031 4.604170 6.680180 13.803693 18 C 5.985481 4.761325 5.093274 6.930898 13.792337 19 C 5.960933 4.300032 4.660733 6.213851 13.009577 20 C 5.277083 3.565691 3.633175 5.095622 12.195651 21 C 5.811811 4.647537 3.791674 2.385433 9.960078 22 C 6.765511 5.870092 4.854156 1.346841 8.930319 23 C 8.471711 7.995278 6.810547 2.311802 7.791413 24 C 8.889596 8.051665 7.005054 1.342348 6.876052 25 C 10.313615 9.362828 8.371070 2.445530 5.400702 26 C 11.300904 10.524595 9.453073 3.727754 4.841858 27 C 12.623014 11.750650 10.723911 4.873302 3.516117 28 C 13.043280 11.944139 11.033219 5.078683 2.596672 29 C 12.204694 10.939574 10.127523 4.232286 3.517497 30 C 10.834921 9.616045 8.775015 2.844642 4.841776 31 C 14.449324 13.298379 12.417970 6.479931 1.163870 32 H 2.156335 2.102913 3.136371 9.009384 16.499743 33 H 2.153224 3.245041 2.137734 6.585311 14.012261 34 H 4.380645 4.267234 3.733705 5.834215 13.225062 35 H 6.814332 5.652283 6.098365 7.866173 14.485081 36 H 6.324834 4.809467 4.209040 2.559793 9.755946 37 H 9.183611 8.888723 7.652918 3.346940 7.723592 38 H 11.139809 10.578708 9.423076 4.085125 5.639529 39 H 13.411825 12.649682 11.575474 5.834870 3.499243 40 H 12.708766 11.289204 10.582639 4.869954 3.500553 41 H 10.255098 8.880736 8.145199 2.485702 5.657809 42 H 4.219303 2.510538 2.057401 4.771881 11.991778 43 H 3.989731 3.243176 2.081200 4.523009 11.796211 11 12 13 14 15 11 C 0.000000 12 C 2.097855 0.000000 13 C 3.487280 2.533073 0.000000 14 C 4.367600 3.299506 1.559949 0.000000 15 C 4.252800 3.831725 2.578905 1.570775 0.000000 16 C 4.427760 4.045329 3.617345 2.577725 1.401542 17 C 4.944755 5.057745 4.761487 3.849465 2.402906 18 C 5.338755 5.808379 5.141907 4.381491 2.810766 19 C 5.168138 5.644197 4.468679 3.879775 2.439618 20 C 4.617325 4.717337 3.187709 2.598335 1.398761 21 C 5.723049 4.671666 2.498951 1.486052 2.456226 22 C 6.867157 5.528858 3.557636 2.580365 3.657041 23 C 8.846565 7.172616 5.619313 4.756436 5.902626 24 C 9.056885 7.609503 5.669602 4.815022 5.817361 25 C 10.423034 9.036159 6.991505 6.187871 7.096969 26 C 11.524934 9.997955 8.111434 7.324925 8.308323 27 C 12.794767 11.323658 9.350147 8.588073 9.508561 28 C 13.071214 11.774078 9.614652 8.875330 9.665349 29 C 12.116812 10.976014 8.696092 7.968698 8.651591 30 C 10.771984 9.605364 7.352683 6.592472 7.317901 31 C 14.447431 13.184058 10.989907 10.272847 11.022341 32 H 1.081500 3.141321 4.475440 5.326800 5.009698 33 H 3.157214 1.079707 2.862735 3.405626 4.219813 34 H 4.569660 3.820710 3.856077 2.805706 2.181775 35 H 6.122085 6.762945 6.214880 5.467010 3.896433 36 H 6.010252 5.286014 2.908066 2.197288 2.686538 37 H 9.667035 7.885510 6.530102 5.704007 6.867437 38 H 11.490581 9.827320 8.153985 7.370799 8.444367 39 H 13.654781 12.101088 10.227732 9.473573 10.438061 40 H 12.512800 11.521018 9.150071 8.461836 9.022396 41 H 10.080148 9.075685 6.725095 5.985001 6.585655 42 H 3.759660 3.343618 1.087051 2.183930 2.840324 43 H 4.118106 2.776433 1.092102 2.162467 3.509302 16 17 18 19 20 16 C 0.000000 17 C 1.389998 0.000000 18 C 2.440743 1.398366 0.000000 19 C 2.810613 2.399744 1.388519 0.000000 20 C 2.397602 2.723538 2.374669 1.371192 0.000000 21 C 3.578143 4.712401 5.019721 4.308526 3.025961 22 C 4.544647 5.718878 6.144912 5.539291 4.329853 23 C 6.512603 7.713192 8.316295 7.866705 6.716287 24 C 6.616565 7.708589 8.082613 7.465919 6.357825 25 C 7.927196 8.931496 9.187055 8.507641 7.476578 26 C 9.050182 10.091599 10.440782 9.830542 8.790028 27 C 10.280437 11.259953 11.519466 10.864043 9.879514 28 C 10.523365 11.401900 11.491955 10.741956 9.839386 29 C 9.580859 10.394724 10.370493 9.549659 8.689990 30 C 8.251739 9.121788 9.164634 8.363373 7.435806 31 C 11.886509 12.717790 12.747309 11.976789 11.126402 32 H 5.087988 5.352100 5.602298 5.501206 5.183162 33 H 4.368051 5.522889 6.420446 6.306679 5.294165 34 H 1.082585 2.133739 3.405929 3.891870 3.399647 35 H 3.404757 2.141289 1.089577 2.180531 3.382085 36 H 3.963996 4.877569 4.875989 3.929583 2.712762 37 H 7.375825 8.584040 9.264657 8.883519 7.746297 38 H 9.090814 10.200165 10.686149 10.165323 9.082277 39 H 11.159049 12.163215 12.483300 11.870466 10.874224 40 H 9.996409 10.713080 10.549718 9.664200 8.896044 41 H 7.589822 8.390864 8.320272 7.446112 6.558992 42 H 4.076653 5.031727 5.114966 4.194391 2.942986 43 H 4.483427 5.720191 6.183064 5.515462 4.197853 21 22 23 24 25 21 C 0.000000 22 C 1.382183 0.000000 23 C 3.805612 2.438568 0.000000 24 C 3.540234 2.236130 1.408846 0.000000 25 C 4.822296 3.621685 2.562538 1.475568 0.000000 26 C 6.043604 4.749423 3.027467 2.514797 1.405286 27 C 7.245553 6.010296 4.415578 3.787288 2.428156 28 C 7.443299 6.358479 5.234129 4.279414 2.804031 29 C 6.495921 5.572447 4.986452 3.768765 2.428381 30 C 5.126610 4.185394 3.809752 2.487807 1.406074 31 C 8.826344 7.775566 6.641385 5.712194 4.236832 32 H 6.657093 7.854191 9.891388 10.057898 11.405309 33 H 4.674273 5.283061 6.611802 7.222321 8.668680 34 H 3.901131 4.644020 6.317733 6.649677 8.023795 35 H 6.058598 7.146111 9.270082 9.004642 10.050597 36 H 1.084082 2.088230 4.471280 3.878163 4.939915 37 H 4.852374 3.501341 1.080825 2.240812 2.946106 38 H 6.226253 4.863759 2.719472 2.752456 2.170101 39 H 8.179203 6.897421 5.066532 4.661864 3.410645 40 H 6.976267 6.213187 5.931731 4.635990 3.411521 41 H 4.499869 3.799424 4.087344 2.679742 2.153192 42 H 2.703827 3.885335 6.094628 5.902698 7.098835 43 H 2.758128 3.451499 5.177326 5.350223 6.665770 26 27 28 29 30 26 C 0.000000 27 C 1.388869 0.000000 28 C 2.416969 1.405009 0.000000 29 C 2.797753 2.434219 1.405896 0.000000 30 C 2.422980 2.797076 2.416470 1.387796 0.000000 31 C 3.726399 2.457324 1.432801 2.458850 3.726332 32 H 12.538071 13.792186 14.021424 13.024135 11.692997 33 H 9.516564 10.870041 11.436186 10.748354 9.379040 34 H 9.032212 10.317093 10.699740 9.870279 8.521683 35 H 11.301137 12.335991 12.256580 11.118092 9.964871 36 H 6.271395 7.347299 7.339190 6.243339 4.940206 37 H 2.888804 4.225217 5.278932 5.317583 4.327436 38 H 1.083855 2.130934 3.390950 3.881476 3.413479 39 H 2.149211 1.083947 2.161464 3.416302 3.881015 40 H 3.881874 3.416053 2.161970 1.084131 2.149133 41 H 3.402122 3.880240 3.400762 2.146192 1.083202 42 H 8.305368 9.458035 9.570882 8.549251 7.259788 43 H 7.677862 8.929925 9.290958 8.479480 7.152532 31 32 33 34 35 31 C 0.000000 32 H 15.384139 0.000000 33 H 12.856594 4.172058 0.000000 34 H 12.089485 5.300531 3.921947 0.000000 35 H 13.470052 6.239385 7.399560 4.269557 0.000000 36 H 8.659918 6.851476 5.457199 4.524086 5.862620 37 H 6.613476 10.726825 7.219426 7.073729 10.204451 38 H 4.586329 12.532358 9.242910 8.944650 11.573801 39 H 2.679917 14.670797 11.581692 11.127682 13.301466 40 H 2.681384 13.371039 11.379980 10.385730 11.240308 41 H 4.602179 10.956139 8.960990 7.973471 9.106155 42 H 10.896735 4.603695 3.842442 4.549415 6.150487 43 H 10.667921 5.145386 2.774383 4.544640 7.264128 36 37 38 39 40 36 H 0.000000 37 H 5.549301 0.000000 38 H 6.626141 2.215098 0.000000 39 H 8.347347 4.664499 2.451799 0.000000 40 H 6.566384 6.342644 4.965564 4.311499 0.000000 41 H 4.134005 4.814713 4.308457 4.964185 2.477398 42 H 2.688962 7.067811 8.478544 10.389388 8.886931 43 H 3.310091 6.007129 7.641926 9.750499 9.011502 41 42 43 41 H 0.000000 42 H 6.525031 0.000000 43 H 6.646151 1.781529 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): 0.3099565 0.0578092 0.0546222 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 2787.7186600653 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67606.chk" B after Tr= 0.000050 -0.000028 0.000015 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= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2173. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3365 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2173. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2501 1745. Error on total polarization charges = 0.01037 SCF Done: E(RB3LYP) = -1754.75193615 A.U. after 5 cycles NFock= 5 Conv=0.87D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001046 -0.000000128 -0.000000340 2 9 -0.000000626 0.000002235 0.000000200 3 9 0.000001067 0.000000031 0.000000421 4 8 -0.000001029 0.000000100 -0.000000349 5 1 -0.000001086 0.000000581 -0.000000301 6 7 -0.000001266 -0.000000583 -0.000000523 7 7 -0.000000168 -0.000000514 -0.000000218 8 7 -0.000000513 -0.000000703 -0.000000348 9 7 0.000000248 -0.000000272 0.000000096 10 7 0.000001665 -0.000000583 0.000000504 11 6 -0.000000634 -0.000000495 -0.000000322 12 6 -0.000001222 -0.000000667 -0.000000604 13 6 -0.000000210 -0.000000705 -0.000000185 14 6 -0.000000348 -0.000000035 -0.000000072 15 6 0.000000043 0.000000552 0.000000170 16 6 -0.000000471 0.000001161 0.000000034 17 6 -0.000000210 0.000001672 0.000000270 18 6 0.000000413 0.000001563 0.000000444 19 6 0.000000955 0.000001543 0.000000599 20 6 0.000000725 0.000000498 0.000000417 21 6 0.000000055 -0.000000101 0.000000101 22 6 -0.000000152 -0.000000113 -0.000000141 23 6 -0.000000788 -0.000000229 -0.000000416 24 6 -0.000000075 -0.000000198 -0.000000152 25 6 0.000000283 -0.000000352 0.000000023 26 6 -0.000000047 -0.000000435 -0.000000127 27 6 0.000000307 -0.000000517 0.000000003 28 6 0.000001000 -0.000000459 0.000000268 29 6 0.000001332 -0.000000349 0.000000414 30 6 0.000000971 -0.000000298 0.000000308 31 6 0.000001355 -0.000000517 0.000000431 32 1 -0.000000493 -0.000000455 -0.000000279 33 1 -0.000001586 -0.000000668 -0.000000739 34 1 -0.000000990 0.000001197 -0.000000127 35 1 0.000000673 0.000002203 0.000000669 36 1 0.000000625 -0.000000138 0.000000202 37 1 -0.000001156 -0.000000269 -0.000000512 38 1 -0.000000594 -0.000000459 -0.000000313 39 1 0.000000039 -0.000000585 -0.000000100 40 1 0.000001873 -0.000000328 0.000000634 41 1 0.000001232 -0.000000214 0.000000424 42 1 0.000000304 -0.000000858 -0.000000060 43 1 -0.000000454 -0.000001113 -0.000000404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002235 RMS 0.000000714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000033 Search for a local minimum. Step number 43 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 43 DE= 2.46D-11 DEPred=-1.37D-11 R=-1.80D+00 Trust test=-1.80D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00040 0.00286 0.00345 0.00649 0.00909 Eigenvalues --- 0.01192 0.01463 0.01506 0.01601 0.01734 Eigenvalues --- 0.01758 0.01796 0.01952 0.01997 0.02017 Eigenvalues --- 0.02019 0.02075 0.02083 0.02088 0.02128 Eigenvalues --- 0.02131 0.02150 0.02159 0.02167 0.02245 Eigenvalues --- 0.02314 0.02330 0.02412 0.02432 0.02441 Eigenvalues --- 0.02529 0.03853 0.04557 0.04733 0.05236 Eigenvalues --- 0.05469 0.06466 0.06621 0.07144 0.07468 Eigenvalues --- 0.07816 0.08260 0.09417 0.11711 0.12863 Eigenvalues --- 0.14348 0.15280 0.15816 0.15956 0.15985 Eigenvalues --- 0.16001 0.16005 0.16009 0.16057 0.16109 Eigenvalues --- 0.16272 0.17555 0.18723 0.19705 0.22031 Eigenvalues --- 0.22468 0.22925 0.23104 0.23255 0.23793 Eigenvalues --- 0.23963 0.24163 0.24319 0.24643 0.24975 Eigenvalues --- 0.25039 0.25069 0.25374 0.25762 0.25993 Eigenvalues --- 0.26634 0.28434 0.31192 0.33249 0.34095 Eigenvalues --- 0.34430 0.34645 0.34983 0.35040 0.35287 Eigenvalues --- 0.35386 0.35407 0.35485 0.35570 0.35708 Eigenvalues --- 0.35943 0.36024 0.36300 0.36516 0.38524 Eigenvalues --- 0.39256 0.39638 0.40439 0.41317 0.41914 Eigenvalues --- 0.42304 0.42541 0.44280 0.44847 0.44975 Eigenvalues --- 0.45546 0.45943 0.46130 0.46195 0.47717 Eigenvalues --- 0.48085 0.49298 0.50469 0.50633 0.51128 Eigenvalues --- 0.52144 0.52920 0.53572 0.54375 0.55700 Eigenvalues --- 0.58837 0.65562 1.25666 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-9.26228625D-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: 0.64829 0.35171 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001308 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 3.38087 -0.00000 0.00000 -0.00000 -0.00000 3.38087 R2 3.20039 -0.00000 0.00000 -0.00000 -0.00000 3.20038 R3 2.56536 0.00000 -0.00000 0.00000 0.00000 2.56536 R4 2.61858 0.00000 -0.00000 0.00000 0.00000 2.61858 R5 1.83168 -0.00000 0.00000 -0.00000 -0.00000 1.83168 R6 2.68140 -0.00000 0.00000 -0.00000 -0.00000 2.68140 R7 2.57928 0.00000 0.00000 -0.00000 -0.00000 2.57928 R8 2.50307 -0.00000 -0.00000 0.00000 -0.00000 2.50307 R9 2.57742 0.00000 0.00000 0.00000 0.00000 2.57742 R10 2.50223 -0.00000 -0.00000 0.00000 0.00000 2.50223 R11 2.55467 -0.00000 0.00000 -0.00000 -0.00000 2.55467 R12 2.73975 0.00000 -0.00000 0.00000 0.00000 2.73975 R13 2.54516 -0.00000 0.00000 0.00000 0.00000 2.54516 R14 2.53667 -0.00000 -0.00000 -0.00000 -0.00000 2.53667 R15 2.19940 -0.00000 -0.00000 -0.00000 -0.00000 2.19940 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04035 -0.00000 -0.00000 -0.00000 -0.00000 2.04035 R18 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R19 2.05423 -0.00000 0.00000 -0.00000 -0.00000 2.05423 R20 2.06377 -0.00000 -0.00000 -0.00000 -0.00000 2.06377 R21 2.96833 -0.00000 -0.00000 -0.00000 -0.00000 2.96833 R22 2.80823 -0.00000 0.00000 0.00000 0.00000 2.80823 R23 2.64853 0.00000 -0.00000 0.00000 0.00000 2.64853 R24 2.64328 0.00000 -0.00000 0.00000 0.00000 2.64328 R25 2.62671 0.00000 0.00000 -0.00000 0.00000 2.62671 R26 2.04579 0.00000 0.00000 -0.00000 -0.00000 2.04579 R27 2.64253 0.00000 0.00000 -0.00000 -0.00000 2.64253 R28 2.62392 0.00000 -0.00000 0.00000 0.00000 2.62392 R29 2.05900 0.00000 0.00000 0.00000 0.00000 2.05900 R30 2.59118 0.00000 -0.00000 0.00000 0.00000 2.59118 R31 2.61195 -0.00000 -0.00000 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A4 1.78548 -0.00000 0.00000 -0.00000 -0.00000 1.78548 A5 1.91153 0.00000 -0.00000 0.00000 0.00000 1.91153 A6 2.11329 -0.00000 0.00000 -0.00000 -0.00000 2.11329 A7 2.25807 -0.00000 -0.00000 0.00000 0.00000 2.25807 A8 1.96369 -0.00000 -0.00000 -0.00000 -0.00000 1.96369 A9 2.01093 0.00000 -0.00000 0.00000 0.00000 2.01093 A10 2.15051 -0.00000 -0.00000 0.00000 0.00000 2.15051 A11 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A12 1.92760 -0.00000 0.00000 -0.00000 -0.00000 1.92760 A13 2.21428 0.00000 0.00000 0.00000 0.00000 2.21428 A14 2.14131 0.00000 -0.00000 0.00000 0.00000 2.14131 A15 1.96616 -0.00000 0.00000 -0.00000 -0.00000 1.96616 A16 1.87670 -0.00000 0.00000 -0.00000 -0.00000 1.87670 A17 1.90434 0.00000 -0.00000 0.00000 0.00000 1.90434 A18 1.91813 0.00000 -0.00000 -0.00000 -0.00000 1.91813 A19 1.88410 0.00000 -0.00000 0.00000 0.00000 1.88410 A20 1.91422 -0.00000 -0.00000 0.00000 0.00000 1.91422 A21 1.83070 0.00000 -0.00000 0.00000 0.00000 1.83070 A22 1.95395 0.00000 -0.00000 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-0.00086 -0.00000 -0.00000 0.00000 -0.00000 -0.00086 D96 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D97 3.13939 -0.00000 -0.00000 -0.00000 -0.00000 3.13939 D98 -0.00185 -0.00000 -0.00000 0.00000 -0.00000 -0.00185 D99 0.00100 -0.00000 0.00000 -0.00000 0.00000 0.00100 D100 -3.14107 -0.00000 0.00000 0.00000 0.00000 -3.14107 D101 -3.14095 -0.00000 -0.00000 -0.00000 -0.00000 -3.14095 D102 0.00017 -0.00000 -0.00000 -0.00000 -0.00000 0.00016 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14082 0.00000 -0.00000 0.00000 0.00000 3.14082 D105 -3.14073 0.00000 0.00000 -0.00000 0.00000 -3.14073 D106 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.255329D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176892 5.333947 7.729718 2 9 0 -0.350504 7.448529 1.367925 3 9 0 2.902441 10.173572 4.808662 4 8 0 2.671192 5.922598 5.014291 5 1 0 1.722951 5.726712 4.969838 6 7 0 5.256293 6.050380 1.667016 7 7 0 4.960324 8.130620 2.527990 8 7 0 4.756944 7.180630 3.485282 9 7 0 1.853775 7.720683 8.754305 10 7 0 -0.051500 9.152092 15.999184 11 6 0 5.255747 7.400076 1.463877 12 6 0 4.935173 5.952823 2.948359 13 6 0 4.377393 7.547839 4.835491 14 6 0 2.858722 7.325537 5.114172 15 6 0 1.977445 8.111033 4.077987 16 6 0 1.169531 7.414280 3.169070 17 6 0 0.428361 8.136702 2.241241 18 6 0 0.421215 9.534893 2.220253 19 6 0 1.247316 10.222943 3.098962 20 6 0 2.010618 9.506262 3.984348 21 6 0 2.502944 7.840379 6.462027 22 6 0 2.170144 7.117724 7.592267 23 6 0 1.760356 5.492571 9.363584 24 6 0 1.630393 6.842628 9.744769 25 6 0 1.271556 7.317343 11.095023 26 6 0 1.088431 6.424431 12.164603 27 6 0 0.748283 6.891508 13.427573 28 6 0 0.585676 8.270616 13.641280 29 6 0 0.768301 9.172800 12.578616 30 6 0 1.107927 8.695541 11.320500 31 6 0 0.234195 8.756811 14.942432 32 1 0 5.484998 7.855733 0.510220 33 1 0 4.821778 5.044169 3.520421 34 1 0 1.137892 6.332759 3.132980 35 1 0 -0.268745 10.037046 1.542775 36 1 0 2.502325 8.917308 6.586355 37 1 0 1.621857 4.613964 9.977630 38 1 0 1.212978 5.356983 12.023944 39 1 0 0.609516 6.195979 14.247283 40 1 0 0.643163 10.236869 12.744254 41 1 0 1.249192 9.385956 10.497884 42 1 0 4.629144 8.596409 4.972608 43 1 0 4.942368 6.938321 5.543995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164607 0.000000 3 F 5.699206 5.463166 0.000000 4 O 2.822124 4.975449 4.262222 0.000000 5 H 2.824405 4.498627 4.603448 0.969282 0.000000 6 N 6.837568 5.786229 5.693089 4.231232 4.847463 7 N 6.528923 5.478676 3.689173 4.036976 4.714020 8 N 5.299258 5.535431 3.761411 2.875913 3.677350 9 N 2.617382 7.713075 4.762821 4.229537 4.279629 10 N 9.376995 14.733135 11.618820 11.769051 11.684536 11 C 7.280728 5.607281 4.941449 4.633390 5.250958 12 C 5.554504 5.716055 5.040579 3.065061 3.802088 13 C 4.256767 5.864033 3.011756 2.363154 3.221896 14 C 3.357440 4.934432 2.864707 1.418937 1.966482 15 C 4.592072 3.633551 2.375620 2.479354 2.558350 16 C 5.112932 2.357074 3.647592 2.808014 2.529215 17 C 6.405949 1.357532 4.106283 4.197899 3.863841 18 C 7.147346 2.382210 3.642013 5.090945 4.874113 19 C 6.797815 3.639628 2.380115 4.918218 4.893107 20 C 5.609247 4.081033 1.385693 3.786791 3.916497 21 C 2.827641 5.851972 2.887386 2.408761 2.702333 22 C 1.789078 6.723506 4.197966 2.885366 3.002004 23 C 1.693571 8.497768 6.630493 4.464403 4.400139 24 C 2.575891 8.629171 6.089208 4.930227 4.904468 25 C 4.009834 9.862287 7.094798 6.393715 6.344427 26 C 4.694902 10.940181 8.453198 7.340567 7.256312 27 C 6.077209 12.122405 9.470901 8.684450 8.593021 28 C 6.789887 12.336430 9.327582 9.180823 9.108169 29 C 6.342928 11.397562 8.119624 8.450078 8.407162 30 C 5.033559 10.135868 6.914398 7.064084 7.037266 31 C 8.216649 13.649934 10.574500 10.608473 10.528557 32 H 8.332114 5.912238 5.524363 5.651652 6.210791 33 H 4.979716 6.096449 5.626206 2.761939 3.488467 34 H 4.817379 2.564309 4.546799 2.461417 2.020801 35 H 8.147303 2.595704 4.554237 6.133786 5.855817 36 H 3.775402 6.126006 2.213252 3.386471 3.660663 37 H 2.424778 9.276420 7.698529 5.239118 5.130926 38 H 4.401141 10.971316 8.838218 7.182029 7.082173 39 H 6.758582 12.975684 10.496014 9.464322 9.355797 40 H 7.178896 11.755129 8.251179 9.081749 9.052569 41 H 4.994211 9.469361 5.976689 6.639783 6.646338 42 H 4.925327 6.253660 2.344317 3.314299 4.084254 43 H 3.872887 6.761240 3.894722 2.543721 3.487449 6 7 8 9 10 6 N 0.000000 7 N 2.270742 0.000000 8 N 2.198387 1.363910 0.000000 9 N 8.037208 6.970344 6.040087 0.000000 10 N 15.595009 14.409540 13.550112 7.626747 0.000000 11 C 1.364897 1.324125 2.093571 8.051494 15.572784 12 C 1.324566 2.218139 1.351873 6.806567 14.332699 13 C 3.613043 2.450307 1.449815 4.664293 12.116797 14 C 4.388309 3.428298 2.505499 3.796924 11.414429 15 C 4.561788 3.361613 2.990412 4.694212 12.137354 16 C 4.562676 3.910785 3.608894 5.635329 13.004720 17 C 5.290690 4.541030 4.604166 6.680186 13.803706 18 C 5.985472 4.761323 5.093270 6.930904 13.792351 19 C 5.960926 4.300030 4.660729 6.213856 13.009588 20 C 5.277078 3.565689 3.633172 5.095624 12.195657 21 C 5.811811 4.647537 3.791674 2.385433 9.960078 22 C 6.765511 5.870091 4.854155 1.346841 8.930319 23 C 8.471710 7.995276 6.810544 2.311802 7.791413 24 C 8.889595 8.051662 7.005051 1.342348 6.876052 25 C 10.313614 9.362824 8.371067 2.445530 5.400702 26 C 11.300899 10.524587 9.453064 3.727754 4.841858 27 C 12.623009 11.750642 10.723903 4.873302 3.516117 28 C 13.043278 11.944135 11.033215 5.078683 2.596672 29 C 12.204695 10.939574 10.127523 4.232287 3.517498 30 C 10.834923 9.616046 8.775017 2.844643 4.841776 31 C 14.449322 13.298375 12.417966 6.479932 1.163870 32 H 2.156335 2.102913 3.136371 9.009382 16.499739 33 H 2.153224 3.245041 2.137734 6.585311 14.012259 34 H 4.380641 4.267236 3.733703 5.834219 13.225071 35 H 6.814322 5.652280 6.098360 7.866180 14.485099 36 H 6.324833 4.809466 4.209039 2.559793 9.755947 37 H 9.183611 8.888721 7.652916 3.346940 7.723590 38 H 11.139800 10.578696 9.423064 4.085123 5.639529 39 H 13.411818 12.649672 11.575464 5.834870 3.499243 40 H 12.708770 11.289208 10.582643 4.869955 3.500553 41 H 10.255103 8.880742 8.145205 2.485703 5.657809 42 H 4.219303 2.510537 2.057401 4.771877 11.991772 43 H 3.989731 3.243175 2.081200 4.523006 11.796206 11 12 13 14 15 11 C 0.000000 12 C 2.097855 0.000000 13 C 3.487280 2.533073 0.000000 14 C 4.367601 3.299506 1.559949 0.000000 15 C 4.252799 3.831720 2.578905 1.570775 0.000000 16 C 4.427759 4.045322 3.617344 2.577725 1.401542 17 C 4.944752 5.057736 4.761486 3.849465 2.402906 18 C 5.338750 5.808371 5.141906 4.381491 2.810766 19 C 5.168133 5.644191 4.468679 3.879776 2.439619 20 C 4.617322 4.717332 3.187709 2.598335 1.398761 21 C 5.723049 4.671666 2.498951 1.486052 2.456227 22 C 6.867157 5.528857 3.557634 2.580365 3.657043 23 C 8.846564 7.172615 5.619309 4.756435 5.902627 24 C 9.056883 7.609502 5.669598 4.815021 5.817364 25 C 10.423032 9.036157 6.991501 6.187870 7.096972 26 C 11.524927 9.997949 8.111424 7.324923 8.308329 27 C 12.794761 11.323652 9.350138 8.588071 9.508567 28 C 13.071211 11.774075 9.614648 8.875330 9.665354 29 C 12.116813 10.976016 8.696093 7.968699 8.651594 30 C 10.771985 9.605366 7.352685 6.592473 7.317904 31 C 14.447428 13.184056 10.989903 10.272847 11.022346 32 H 1.081500 3.141321 4.475440 5.326801 5.009698 33 H 3.157214 1.079707 2.862735 3.405624 4.219807 34 H 4.569661 3.820704 3.856076 2.805706 2.181775 35 H 6.122078 6.762935 6.214879 5.467010 3.896433 36 H 6.010250 5.286013 2.908066 2.197288 2.686539 37 H 9.667035 7.885509 6.530099 5.704006 6.867439 38 H 11.490571 9.827309 8.153970 7.370796 8.444373 39 H 13.654772 12.101079 10.227720 9.473571 10.438067 40 H 12.512803 11.521022 9.150076 8.461838 9.022398 41 H 10.080153 9.075691 6.725103 5.985003 6.585655 42 H 3.759660 3.343618 1.087051 2.183930 2.840325 43 H 4.118105 2.776434 1.092102 2.162467 3.509302 16 17 18 19 20 16 C 0.000000 17 C 1.389998 0.000000 18 C 2.440743 1.398366 0.000000 19 C 2.810614 2.399745 1.388520 0.000000 20 C 2.397602 2.723537 2.374669 1.371192 0.000000 21 C 3.578144 4.712403 5.019723 4.308528 3.025962 22 C 4.544650 5.718882 6.144916 5.539294 4.329855 23 C 6.512607 7.713198 8.316300 7.866709 6.716288 24 C 6.616571 7.708596 8.082620 7.465925 6.357828 25 C 7.927202 8.931505 9.187064 8.507648 7.476582 26 C 9.050193 10.091614 10.440797 9.830553 8.790033 27 C 10.280449 11.259969 11.519483 10.864055 9.879521 28 C 10.523374 11.401912 11.491967 10.741965 9.839392 29 C 9.580863 10.394729 10.370500 9.549665 8.689994 30 C 8.251742 9.121791 9.164638 8.363377 7.435809 31 C 11.886518 12.717803 12.747323 11.976800 11.126408 32 H 5.087988 5.352099 5.602294 5.501202 5.183159 33 H 4.368042 5.522878 6.420436 6.306672 5.294160 34 H 1.082585 2.133739 3.405929 3.891871 3.399647 35 H 3.404757 2.141289 1.089577 2.180531 3.382085 36 H 3.963997 4.877570 4.875990 3.929585 2.712763 37 H 7.375829 8.584045 9.264662 8.883523 7.746298 38 H 9.090828 10.200184 10.686168 10.165335 9.082282 39 H 11.159063 12.163235 12.483319 11.870480 10.874231 40 H 9.996410 10.713082 10.549722 9.664204 8.896048 41 H 7.589820 8.390861 8.320271 7.446112 6.558993 42 H 4.076653 5.031727 5.114966 4.194392 2.942987 43 H 4.483426 5.720189 6.183063 5.515463 4.197854 21 22 23 24 25 21 C 0.000000 22 C 1.382183 0.000000 23 C 3.805611 2.438568 0.000000 24 C 3.540234 2.236129 1.408846 0.000000 25 C 4.822296 3.621685 2.562538 1.475568 0.000000 26 C 6.043603 4.749422 3.027467 2.514797 1.405286 27 C 7.245552 6.010296 4.415578 3.787288 2.428156 28 C 7.443300 6.358479 5.234128 4.279414 2.804031 29 C 6.495922 5.572448 4.986451 3.768765 2.428381 30 C 5.126611 4.185395 3.809751 2.487807 1.406074 31 C 8.826344 7.775566 6.641384 5.712194 4.236832 32 H 6.657093 7.854191 9.891388 10.057896 11.405306 33 H 4.674273 5.283061 6.611801 7.222320 8.668678 34 H 3.901132 4.644023 6.317737 6.649683 8.023801 35 H 6.058600 7.146115 9.270089 9.004651 10.050609 36 H 1.084082 2.088230 4.471280 3.878163 4.939915 37 H 4.852374 3.501341 1.080825 2.240812 2.946105 38 H 6.226250 4.863757 2.719471 2.752456 2.170101 39 H 8.179202 6.897421 5.066531 4.661864 3.410645 40 H 6.976269 6.213188 5.931730 4.635990 3.411521 41 H 4.499872 3.799426 4.087344 2.679742 2.153192 42 H 2.703826 3.885332 6.094622 5.902693 7.098828 43 H 2.758129 3.451497 5.177320 5.350218 6.665765 26 27 28 29 30 26 C 0.000000 27 C 1.388869 0.000000 28 C 2.416969 1.405009 0.000000 29 C 2.797753 2.434219 1.405896 0.000000 30 C 2.422980 2.797076 2.416470 1.387796 0.000000 31 C 3.726399 2.457324 1.432802 2.458850 3.726332 32 H 12.538065 13.792180 14.021421 13.024135 11.692998 33 H 9.516558 10.870036 11.436184 10.748357 9.379043 34 H 9.032223 10.317104 10.699748 9.870282 8.521685 35 H 11.301156 12.336011 12.256596 11.118101 9.964877 36 H 6.271394 7.347298 7.339191 6.243341 4.940208 37 H 2.888803 4.225215 5.278930 5.317581 4.327435 38 H 1.083855 2.130934 3.390950 3.881476 3.413479 39 H 2.149211 1.083947 2.161464 3.416302 3.881015 40 H 3.881874 3.416053 2.161970 1.084131 2.149133 41 H 3.402122 3.880240 3.400762 2.146192 1.083202 42 H 8.305355 9.458023 9.570875 8.549251 7.259789 43 H 7.677848 8.929912 9.290952 8.479482 7.152535 31 32 33 34 35 31 C 0.000000 32 H 15.384136 0.000000 33 H 12.856592 4.172058 0.000000 34 H 12.089493 5.300533 3.921937 0.000000 35 H 13.470069 6.239379 7.399549 4.269557 0.000000 36 H 8.659919 6.851474 5.457199 4.524087 5.862622 37 H 6.613474 10.726825 7.219426 7.073733 10.204458 38 H 4.586329 12.532348 9.242900 8.944664 11.573823 39 H 2.679917 14.670788 11.581684 11.127696 13.301491 40 H 2.681384 13.371042 11.379985 10.385731 11.240312 41 H 4.602179 10.956143 8.960997 7.973469 9.106153 42 H 10.896729 4.603694 3.842443 4.549415 6.150488 43 H 10.667915 5.145385 2.774384 4.544638 7.264127 36 37 38 39 40 36 H 0.000000 37 H 5.549300 0.000000 38 H 6.626138 2.215098 0.000000 39 H 8.347346 4.664499 2.451799 0.000000 40 H 6.566387 6.342642 4.965564 4.311499 0.000000 41 H 4.134009 4.814712 4.308456 4.964186 2.477398 42 H 2.688962 7.067806 8.478526 10.389373 8.886936 43 H 3.310092 6.007124 7.641905 9.750482 9.011509 41 42 43 41 H 0.000000 42 H 6.525038 0.000000 43 H 6.646162 1.781529 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): 0.3099569 0.0578092 0.0546222 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 2787.7187223392 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67606.chk" B after Tr= -0.000016 0.000009 -0.000005 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= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 3041. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3365 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3041. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3030 2943. Error on total polarization charges = 0.01037 SCF Done: E(RB3LYP) = -1754.75193615 A.U. after 5 cycles NFock= 5 Conv=0.38D-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 -0.000001045 -0.000000170 -0.000000405 2 9 -0.000000600 0.000002271 0.000000239 3 9 0.000001097 0.000000046 0.000000413 4 8 -0.000000981 0.000000076 -0.000000385 5 1 -0.000001137 0.000000560 -0.000000306 6 7 -0.000001324 -0.000000544 -0.000000615 7 7 -0.000000118 -0.000000611 -0.000000153 8 7 -0.000000601 -0.000000633 -0.000000288 9 7 0.000000242 -0.000000174 0.000000027 10 7 0.000001669 -0.000000591 0.000000477 11 6 -0.000000616 -0.000000538 -0.000000356 12 6 -0.000001111 -0.000000610 -0.000000578 13 6 -0.000000254 -0.000000698 -0.000000277 14 6 -0.000000266 0.000000042 -0.000000086 15 6 -0.000000022 0.000000569 0.000000116 16 6 -0.000000466 0.000001185 0.000000054 17 6 -0.000000189 0.000001745 0.000000264 18 6 0.000000519 0.000001708 0.000000538 19 6 0.000000875 0.000001141 0.000000523 20 6 0.000000624 0.000000614 0.000000376 21 6 0.000000085 -0.000000086 -0.000000028 22 6 -0.000000164 -0.000000139 -0.000000027 23 6 -0.000000772 -0.000000245 -0.000000341 24 6 -0.000000095 -0.000000298 -0.000000076 25 6 0.000000275 -0.000000331 0.000000045 26 6 -0.000000059 -0.000000430 -0.000000102 27 6 0.000000298 -0.000000529 -0.000000007 28 6 0.000001000 -0.000000479 0.000000271 29 6 0.000001349 -0.000000342 0.000000401 30 6 0.000000981 -0.000000287 0.000000298 31 6 0.000001346 -0.000000500 0.000000478 32 1 -0.000000501 -0.000000460 -0.000000277 33 1 -0.000001587 -0.000000700 -0.000000716 34 1 -0.000000988 0.000001200 -0.000000127 35 1 0.000000688 0.000002183 0.000000708 36 1 0.000000620 -0.000000095 0.000000210 37 1 -0.000001169 -0.000000294 -0.000000494 38 1 -0.000000604 -0.000000475 -0.000000318 39 1 0.000000029 -0.000000585 -0.000000100 40 1 0.000001878 -0.000000311 0.000000643 41 1 0.000001240 -0.000000210 0.000000425 42 1 0.000000317 -0.000000854 -0.000000057 43 1 -0.000000463 -0.000001121 -0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002271 RMS 0.000000713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000015 Search for a local minimum. Step number 44 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 44 DE= -5.50D-11 DEPred=-3.26D-12 R= 1.69D+01 Trust test= 1.69D+01 RLast= 4.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00035 0.00287 0.00345 0.00644 0.00912 Eigenvalues --- 0.01195 0.01462 0.01503 0.01602 0.01734 Eigenvalues --- 0.01758 0.01795 0.01954 0.02008 0.02017 Eigenvalues --- 0.02019 0.02076 0.02083 0.02088 0.02128 Eigenvalues --- 0.02131 0.02151 0.02160 0.02167 0.02246 Eigenvalues --- 0.02309 0.02323 0.02412 0.02437 0.02441 Eigenvalues --- 0.02530 0.03861 0.04560 0.04741 0.05239 Eigenvalues --- 0.05474 0.06472 0.06660 0.07154 0.07501 Eigenvalues --- 0.07834 0.08260 0.09425 0.11800 0.12866 Eigenvalues --- 0.14458 0.15359 0.15826 0.15955 0.15986 Eigenvalues --- 0.16001 0.16005 0.16008 0.16064 0.16111 Eigenvalues --- 0.16280 0.17565 0.18816 0.19809 0.22030 Eigenvalues --- 0.22475 0.22922 0.23111 0.23240 0.23794 Eigenvalues --- 0.23955 0.24165 0.24324 0.24654 0.24981 Eigenvalues --- 0.25033 0.25077 0.25378 0.25762 0.26022 Eigenvalues --- 0.26636 0.28433 0.31187 0.33248 0.34051 Eigenvalues --- 0.34442 0.34679 0.35034 0.35049 0.35293 Eigenvalues --- 0.35386 0.35408 0.35494 0.35578 0.35723 Eigenvalues --- 0.35942 0.36020 0.36391 0.36675 0.38519 Eigenvalues --- 0.39253 0.39652 0.40422 0.41321 0.41915 Eigenvalues --- 0.42302 0.42496 0.44318 0.44857 0.44978 Eigenvalues --- 0.45602 0.45943 0.46127 0.46209 0.47787 Eigenvalues --- 0.48090 0.49366 0.50509 0.50620 0.51188 Eigenvalues --- 0.52256 0.52916 0.53558 0.54379 0.55706 Eigenvalues --- 0.58827 0.65541 1.25674 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-2.85890024D-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: 0.60430 0.39570 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000509 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 3.38087 0.00000 0.00000 -0.00000 0.00000 3.38087 R2 3.20038 0.00000 0.00000 -0.00000 0.00000 3.20038 R3 2.56536 -0.00000 -0.00000 0.00000 -0.00000 2.56536 R4 2.61858 0.00000 -0.00000 0.00000 -0.00000 2.61858 R5 1.83168 0.00000 0.00000 0.00000 0.00000 1.83168 R6 2.68140 0.00000 0.00000 0.00000 0.00000 2.68140 R7 2.57928 -0.00000 0.00000 -0.00000 -0.00000 2.57928 R8 2.50307 0.00000 0.00000 -0.00000 -0.00000 2.50307 R9 2.57742 -0.00000 -0.00000 0.00000 0.00000 2.57742 R10 2.50223 0.00000 -0.00000 0.00000 -0.00000 2.50223 R11 2.55467 0.00000 0.00000 -0.00000 0.00000 2.55467 R12 2.73975 -0.00000 -0.00000 0.00000 0.00000 2.73975 R13 2.54516 -0.00000 -0.00000 -0.00000 -0.00000 2.54516 R14 2.53667 0.00000 0.00000 -0.00000 0.00000 2.53667 R15 2.19940 -0.00000 0.00000 -0.00000 -0.00000 2.19940 R16 2.04374 -0.00000 -0.00000 0.00000 0.00000 2.04374 R17 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R18 2.94788 -0.00000 -0.00000 0.00000 -0.00000 2.94788 R19 2.05423 0.00000 0.00000 0.00000 0.00000 2.05423 R20 2.06377 0.00000 0.00000 -0.00000 0.00000 2.06377 R21 2.96833 0.00000 0.00000 -0.00000 0.00000 2.96833 R22 2.80823 0.00000 -0.00000 0.00000 -0.00000 2.80823 R23 2.64853 -0.00000 -0.00000 0.00000 0.00000 2.64853 R24 2.64328 0.00000 -0.00000 0.00000 0.00000 2.64328 R25 2.62671 -0.00000 -0.00000 -0.00000 -0.00000 2.62671 R26 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 R27 2.64253 -0.00000 0.00000 -0.00000 0.00000 2.64253 R28 2.62392 -0.00000 -0.00000 0.00000 -0.00000 2.62392 R29 2.05900 -0.00000 -0.00000 0.00000 -0.00000 2.05900 R30 2.59118 0.00000 -0.00000 0.00000 0.00000 2.59118 R31 2.61195 0.00000 0.00000 -0.00000 0.00000 2.61195 R32 2.04862 0.00000 0.00000 -0.00000 0.00000 2.04862 R33 2.66233 -0.00000 -0.00000 0.00000 -0.00000 2.66233 R34 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R35 2.78842 0.00000 0.00000 -0.00000 0.00000 2.78842 R36 2.65561 0.00000 0.00000 -0.00000 -0.00000 2.65561 R37 2.65709 0.00000 0.00000 0.00000 0.00000 2.65709 R38 2.62458 -0.00000 -0.00000 -0.00000 -0.00000 2.62458 R39 2.04819 0.00000 -0.00000 -0.00000 -0.00000 2.04819 R40 2.65508 0.00000 -0.00000 0.00000 0.00000 2.65508 R41 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 R42 2.65676 0.00000 -0.00000 0.00000 0.00000 2.65676 R43 2.70760 0.00000 -0.00000 0.00000 0.00000 2.70760 R44 2.62255 0.00000 -0.00000 0.00000 -0.00000 2.62255 R45 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R46 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 A1 1.55060 0.00000 0.00000 -0.00000 -0.00000 1.55060 A2 1.90958 0.00000 0.00000 0.00000 0.00000 1.90958 A3 1.78924 -0.00000 -0.00000 -0.00000 -0.00000 1.78924 A4 1.78548 0.00000 0.00000 0.00000 0.00000 1.78548 A5 1.91153 -0.00000 -0.00000 -0.00000 -0.00000 1.91153 A6 2.11329 0.00000 0.00000 0.00000 0.00000 2.11329 A7 2.25807 0.00000 -0.00000 0.00000 -0.00000 2.25807 A8 1.96369 0.00000 0.00000 -0.00000 0.00000 1.96369 A9 2.01093 -0.00000 -0.00000 -0.00000 -0.00000 2.01093 A10 2.15051 0.00000 -0.00000 -0.00000 -0.00000 2.15051 A11 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A12 1.92760 0.00000 0.00000 0.00000 0.00000 1.92760 A13 2.21428 -0.00000 -0.00000 -0.00000 -0.00000 2.21428 A14 2.14131 -0.00000 -0.00000 -0.00000 -0.00000 2.14131 A15 1.96616 0.00000 0.00000 0.00000 0.00000 1.96616 A16 1.87670 -0.00000 0.00000 0.00000 0.00000 1.87670 A17 1.90434 -0.00000 -0.00000 -0.00000 -0.00000 1.90434 A18 1.91813 0.00000 0.00000 0.00000 0.00000 1.91813 A19 1.88410 -0.00000 -0.00000 -0.00000 -0.00000 1.88410 A20 1.91422 0.00000 -0.00000 0.00000 -0.00000 1.91422 A21 1.83070 -0.00000 -0.00000 -0.00000 -0.00000 1.83070 A22 1.95395 -0.00000 -0.00000 -0.00000 -0.00000 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3.13674 -0.00000 -0.00000 -0.00000 -0.00000 3.13674 D77 -3.13168 0.00000 -0.00000 0.00000 -0.00000 -3.13168 D78 0.00126 -0.00000 -0.00000 0.00000 -0.00000 0.00126 D79 -3.09311 -0.00000 -0.00001 0.00000 -0.00001 -3.09312 D80 0.04864 -0.00000 -0.00001 0.00000 -0.00001 0.04863 D81 0.05762 -0.00000 -0.00001 -0.00000 -0.00001 0.05762 D82 -3.08381 -0.00000 -0.00001 -0.00000 -0.00001 -3.08382 D83 -3.13942 0.00000 0.00000 -0.00000 0.00000 -3.13942 D84 0.00630 -0.00000 -0.00000 -0.00000 -0.00000 0.00630 D85 0.00201 0.00000 -0.00000 0.00000 -0.00000 0.00201 D86 -3.13545 -0.00000 -0.00000 -0.00000 -0.00000 -3.13545 D87 3.13957 0.00000 -0.00000 0.00000 -0.00000 3.13957 D88 -0.00089 -0.00000 -0.00000 0.00000 -0.00000 -0.00089 D89 -0.00187 0.00000 0.00000 0.00000 0.00000 -0.00187 D90 3.14086 -0.00000 0.00000 -0.00000 0.00000 3.14086 D91 -0.00066 -0.00000 0.00000 -0.00000 0.00000 -0.00066 D92 -3.14091 -0.00000 -0.00000 -0.00000 -0.00000 -3.14091 D93 3.13690 0.00000 0.00000 0.00000 0.00000 3.13690 D94 -0.00335 0.00000 0.00000 0.00000 0.00000 -0.00335 D95 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D96 3.14109 0.00000 -0.00000 0.00000 -0.00000 3.14109 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D99 0.00100 0.00000 -0.00000 0.00000 -0.00000 0.00100 D100 -3.14107 0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 0.00016 0.00000 0.00000 0.00000 0.00000 0.00017 D103 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 D104 3.14082 -0.00000 -0.00000 0.00000 -0.00000 3.14082 D105 -3.14073 -0.00000 -0.00000 -0.00000 -0.00000 -3.14073 D106 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-9.850376D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176897 5.333947 7.729718 2 9 0 -0.350507 7.448527 1.367929 3 9 0 2.902439 10.173573 4.808662 4 8 0 2.671195 5.922599 5.014291 5 1 0 1.722954 5.726712 4.969839 6 7 0 5.256295 6.050378 1.667017 7 7 0 4.960323 8.130619 2.527987 8 7 0 4.756945 7.180631 3.485281 9 7 0 1.853776 7.720683 8.754305 10 7 0 -0.051504 9.152092 15.999183 11 6 0 5.255746 7.400073 1.463875 12 6 0 4.935176 5.952823 2.948361 13 6 0 4.377394 7.547842 4.835489 14 6 0 2.858724 7.325538 5.114172 15 6 0 1.977444 8.111034 4.077988 16 6 0 1.169530 7.414280 3.169072 17 6 0 0.428358 8.136701 2.241243 18 6 0 0.421210 9.534892 2.220256 19 6 0 1.247312 10.222943 3.098965 20 6 0 2.010615 9.506263 3.984349 21 6 0 2.502946 7.840380 6.462027 22 6 0 2.170146 7.117725 7.592267 23 6 0 1.760360 5.492571 9.363584 24 6 0 1.630395 6.842628 9.744769 25 6 0 1.271557 7.317343 11.095022 26 6 0 1.088423 6.424430 12.164600 27 6 0 0.748274 6.891507 13.427570 28 6 0 0.585674 8.270616 13.641279 29 6 0 0.768308 9.172800 12.578617 30 6 0 1.107935 8.695541 11.320501 31 6 0 0.234192 8.756810 14.942431 32 1 0 5.484995 7.855728 0.510216 33 1 0 4.821784 5.044170 3.520425 34 1 0 1.137892 6.332759 3.132982 35 1 0 -0.268751 10.037045 1.542780 36 1 0 2.502326 8.917309 6.586355 37 1 0 1.621862 4.613964 9.977630 38 1 0 1.212964 5.356982 12.023940 39 1 0 0.609500 6.195978 14.247279 40 1 0 0.643175 10.236870 12.744256 41 1 0 1.249206 9.385957 10.497886 42 1 0 4.629144 8.596413 4.972604 43 1 0 4.942370 6.938327 5.543995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164606 0.000000 3 F 5.699207 5.463166 0.000000 4 O 2.822125 4.975449 4.262222 0.000000 5 H 2.824405 4.498627 4.603449 0.969282 0.000000 6 N 6.837566 5.786234 5.693092 4.231230 4.847461 7 N 6.528923 5.478677 3.689177 4.036974 4.714018 8 N 5.299258 5.535433 3.761413 2.875911 3.677348 9 N 2.617382 7.713072 4.762821 4.229538 4.279629 10 N 9.376995 14.733130 11.618819 11.769051 11.684535 11 C 7.280726 5.607284 4.941453 4.633388 5.250956 12 C 5.554502 5.716060 5.040582 3.065059 3.802087 13 C 4.256768 5.864033 3.011756 2.363154 3.221896 14 C 3.357440 4.934432 2.864707 1.418937 1.966482 15 C 4.592072 3.633551 2.375620 2.479354 2.558350 16 C 5.112932 2.357074 3.647592 2.808014 2.529215 17 C 6.405948 1.357532 4.106283 4.197899 3.863840 18 C 7.147345 2.382210 3.642013 5.090945 4.874113 19 C 6.797814 3.639628 2.380115 4.918218 4.893107 20 C 5.609247 4.081033 1.385693 3.786792 3.916497 21 C 2.827641 5.851972 2.887387 2.408761 2.702333 22 C 1.789078 6.723504 4.197966 2.885366 3.002004 23 C 1.693571 8.497766 6.630494 4.464403 4.400139 24 C 2.575891 8.629168 6.089208 4.930228 4.904467 25 C 4.009834 9.862284 7.094798 6.393715 6.344426 26 C 4.694902 10.940174 8.453198 7.340567 7.256310 27 C 6.077209 12.122398 9.470901 8.684451 8.593019 28 C 6.789887 12.336425 9.327582 9.180823 9.108169 29 C 6.342928 11.397560 8.119622 8.450078 8.407163 30 C 5.033559 10.135867 6.914397 7.064084 7.037266 31 C 8.216649 13.649929 10.574499 10.608473 10.528557 32 H 8.332113 5.912239 5.524367 5.651650 6.210788 33 H 4.979713 6.096455 5.626208 2.761938 3.488468 34 H 4.817379 2.564309 4.546799 2.461417 2.020800 35 H 8.147301 2.595704 4.554237 6.133786 5.855817 36 H 3.775402 6.126006 2.213252 3.386471 3.660663 37 H 2.424778 9.276418 7.698530 5.239118 5.130926 38 H 4.401141 10.971307 8.838219 7.182030 7.082171 39 H 6.758582 12.975675 10.496015 9.464322 9.355795 40 H 7.178896 11.755129 8.251178 9.081749 9.052570 41 H 4.994211 9.469363 5.976687 6.639783 6.646339 42 H 4.925329 6.253659 2.344316 3.314299 4.084254 43 H 3.872888 6.761241 3.894721 2.543722 3.487449 6 7 8 9 10 6 N 0.000000 7 N 2.270742 0.000000 8 N 2.198387 1.363910 0.000000 9 N 8.037207 6.970346 6.040088 0.000000 10 N 15.595009 14.409543 13.550113 7.626747 0.000000 11 C 1.364897 1.324125 2.093571 8.051495 15.572785 12 C 1.324566 2.218139 1.351874 6.806566 14.332699 13 C 3.613043 2.450307 1.449815 4.664294 12.116798 14 C 4.388309 3.428298 2.505499 3.796924 11.414429 15 C 4.561791 3.361614 2.990414 4.694211 12.137352 16 C 4.562679 3.910786 3.608896 5.635327 13.004717 17 C 5.290695 4.541031 4.604169 6.680184 13.803702 18 C 5.985479 4.761326 5.093273 6.930902 13.792346 19 C 5.960932 4.300033 4.660733 6.213854 13.009584 20 C 5.277083 3.565692 3.633175 5.095623 12.195655 21 C 5.811811 4.647538 3.791674 2.385433 9.960078 22 C 6.765510 5.870092 4.854155 1.346841 8.930319 23 C 8.471708 7.995276 6.810544 2.311802 7.791413 24 C 8.889594 8.051664 7.005052 1.342348 6.876052 25 C 10.313613 9.362826 8.371068 2.445530 5.400702 26 C 11.300899 10.524591 9.453067 3.727754 4.841859 27 C 12.623009 11.750646 10.723905 4.873302 3.516117 28 C 13.043278 11.944137 11.033216 5.078683 2.596672 29 C 12.204694 10.939575 10.127523 4.232286 3.517498 30 C 10.834922 9.616046 8.775016 2.844643 4.841776 31 C 14.449322 13.298378 12.417967 6.479931 1.163870 32 H 2.156335 2.102913 3.136371 9.009383 16.499741 33 H 2.153224 3.245041 2.137734 6.585309 14.012257 34 H 4.380643 4.267235 3.733704 5.834218 13.225068 35 H 6.814329 5.652283 6.098363 7.866178 14.485093 36 H 6.324834 4.809468 4.209040 2.559793 9.755946 37 H 9.183608 8.888721 7.652915 3.346940 7.723591 38 H 11.139801 10.578700 9.423067 4.085124 5.639529 39 H 13.411819 12.649676 11.575467 5.834870 3.499243 40 H 12.708769 11.289208 10.582642 4.869955 3.500553 41 H 10.255101 8.880741 8.145202 2.485703 5.657809 42 H 4.219303 2.510537 2.057401 4.771879 11.991775 43 H 3.989731 3.243175 2.081200 4.523006 11.796206 11 12 13 14 15 11 C 0.000000 12 C 2.097855 0.000000 13 C 3.487280 2.533073 0.000000 14 C 4.367601 3.299506 1.559949 0.000000 15 C 4.252800 3.831723 2.578905 1.570775 0.000000 16 C 4.427760 4.045326 3.617344 2.577725 1.401542 17 C 4.944755 5.057741 4.761486 3.849465 2.402906 18 C 5.338755 5.808377 5.141906 4.381491 2.810766 19 C 5.168139 5.644196 4.468679 3.879776 2.439619 20 C 4.617326 4.717336 3.187710 2.598335 1.398761 21 C 5.723050 4.671665 2.498951 1.486052 2.456226 22 C 6.867157 5.528856 3.557635 2.580365 3.657042 23 C 8.846564 7.172613 5.619310 4.756435 5.902627 24 C 9.056883 7.609501 5.669600 4.815021 5.817363 25 C 10.423032 9.036156 6.991502 6.187870 7.096971 26 C 11.524929 9.997950 8.111427 7.324923 8.308327 27 C 12.794763 11.323653 9.350141 8.588072 9.508565 28 C 13.071212 11.774075 9.614649 8.875330 9.665353 29 C 12.116813 10.976014 8.696092 7.968699 8.651593 30 C 10.771985 9.605364 7.352684 6.592473 7.317903 31 C 14.447429 13.184055 10.989904 10.272847 11.022345 32 H 1.081500 3.141321 4.475440 5.326801 5.009699 33 H 3.157214 1.079707 2.862735 3.405624 4.219810 34 H 4.569660 3.820707 3.856077 2.805706 2.181775 35 H 6.122084 6.762941 6.214879 5.467010 3.896433 36 H 6.010252 5.286013 2.908066 2.197288 2.686538 37 H 9.667034 7.885507 6.530100 5.704006 6.867438 38 H 11.490574 9.827311 8.153975 7.370797 8.444371 39 H 13.654775 12.101081 10.227724 9.473572 10.438065 40 H 12.512802 11.521019 9.150074 8.461837 9.022398 41 H 10.080152 9.075688 6.725099 5.985002 6.585656 42 H 3.759660 3.343618 1.087051 2.183930 2.840324 43 H 4.118105 2.776434 1.092102 2.162467 3.509302 16 17 18 19 20 16 C 0.000000 17 C 1.389998 0.000000 18 C 2.440743 1.398366 0.000000 19 C 2.810614 2.399745 1.388520 0.000000 20 C 2.397602 2.723537 2.374669 1.371192 0.000000 21 C 3.578144 4.712402 5.019722 4.308528 3.025961 22 C 4.544650 5.718881 6.144915 5.539293 4.329854 23 C 6.512606 7.713196 8.316298 7.866708 6.716288 24 C 6.616569 7.708594 8.082618 7.465923 6.357827 25 C 7.927200 8.931502 9.187061 8.507646 7.476580 26 C 9.050189 10.091609 10.440791 9.830549 8.790031 27 C 10.280445 11.259963 11.519477 10.864051 9.879518 28 C 10.523371 11.401908 11.491963 10.741962 9.839389 29 C 9.580862 10.394727 10.370498 9.549662 8.689992 30 C 8.251741 9.121790 9.164637 8.363375 7.435808 31 C 11.886515 12.717798 12.747318 11.976796 11.126406 32 H 5.087989 5.352101 5.602298 5.501207 5.183163 33 H 4.368047 5.522884 6.420442 6.306676 5.294164 34 H 1.082585 2.133739 3.405929 3.891871 3.399647 35 H 3.404757 2.141289 1.089577 2.180531 3.382085 36 H 3.963997 4.877570 4.875989 3.929584 2.712763 37 H 7.375828 8.584044 9.264661 8.883522 7.746298 38 H 9.090823 10.200177 10.686161 10.165331 9.082280 39 H 11.159058 12.163228 12.483312 11.870474 10.874228 40 H 9.996410 10.713082 10.549721 9.664203 8.896047 41 H 7.589821 8.390863 8.320272 7.446112 6.558993 42 H 4.076653 5.031726 5.114965 4.194391 2.942986 43 H 4.483427 5.720190 6.183064 5.515463 4.197854 21 22 23 24 25 21 C 0.000000 22 C 1.382183 0.000000 23 C 3.805611 2.438568 0.000000 24 C 3.540234 2.236129 1.408846 0.000000 25 C 4.822296 3.621685 2.562538 1.475568 0.000000 26 C 6.043603 4.749422 3.027467 2.514797 1.405286 27 C 7.245553 6.010296 4.415578 3.787288 2.428156 28 C 7.443299 6.358479 5.234128 4.279414 2.804031 29 C 6.495921 5.572447 4.986451 3.768765 2.428381 30 C 5.126611 4.185395 3.809751 2.487807 1.406074 31 C 8.826344 7.775566 6.641384 5.712194 4.236832 32 H 6.657094 7.854191 9.891387 10.057897 11.405307 33 H 4.674272 5.283059 6.611799 7.222318 8.668676 34 H 3.901132 4.644023 6.317736 6.649681 8.023799 35 H 6.058600 7.146114 9.270087 9.004648 10.050605 36 H 1.084082 2.088230 4.471280 3.878163 4.939915 37 H 4.852374 3.501341 1.080825 2.240812 2.946105 38 H 6.226251 4.863758 2.719471 2.752456 2.170101 39 H 8.179202 6.897421 5.066531 4.661864 3.410645 40 H 6.976268 6.213187 5.931730 4.635990 3.411521 41 H 4.499871 3.799425 4.087344 2.679742 2.153192 42 H 2.703827 3.885334 6.094625 5.902695 7.098831 43 H 2.758128 3.451496 5.177322 5.350219 6.665765 26 27 28 29 30 26 C 0.000000 27 C 1.388869 0.000000 28 C 2.416969 1.405009 0.000000 29 C 2.797753 2.434219 1.405896 0.000000 30 C 2.422980 2.797076 2.416470 1.387796 0.000000 31 C 3.726399 2.457324 1.432802 2.458850 3.726332 32 H 12.538067 13.792182 14.021423 13.024136 11.692998 33 H 9.516557 10.870035 11.436182 10.748353 9.379039 34 H 9.032219 10.317100 10.699745 9.870281 8.521685 35 H 11.301149 12.336004 12.256590 11.118098 9.964875 36 H 6.271394 7.347298 7.339191 6.243340 4.940207 37 H 2.888803 4.225216 5.278931 5.317581 4.327435 38 H 1.083855 2.130934 3.390950 3.881476 3.413479 39 H 2.149211 1.083947 2.161464 3.416302 3.881015 40 H 3.881874 3.416053 2.161970 1.084131 2.149133 41 H 3.402122 3.880240 3.400762 2.146192 1.083202 42 H 8.305361 9.458028 9.570878 8.549252 7.259789 43 H 7.677852 8.929916 9.290953 8.479480 7.152533 31 32 33 34 35 31 C 0.000000 32 H 15.384138 0.000000 33 H 12.856590 4.172058 0.000000 34 H 12.089491 5.300532 3.921942 0.000000 35 H 13.470063 6.239385 7.399556 4.269557 0.000000 36 H 8.659919 6.851477 5.457199 4.524087 5.862621 37 H 6.613475 10.726824 7.219423 7.073732 10.204455 38 H 4.586329 12.532351 9.242900 8.944659 11.573815 39 H 2.679917 14.670791 11.581684 11.127691 13.301482 40 H 2.681384 13.371042 11.379981 10.385731 11.240311 41 H 4.602179 10.956142 8.960993 7.973470 9.106154 42 H 10.896732 4.603694 3.842443 4.549415 6.150487 43 H 10.667916 5.145386 2.774384 4.544639 7.264128 36 37 38 39 40 36 H 0.000000 37 H 5.549300 0.000000 38 H 6.626139 2.215098 0.000000 39 H 8.347346 4.664499 2.451799 0.000000 40 H 6.566386 6.342643 4.965564 4.311499 0.000000 41 H 4.134007 4.814712 4.308456 4.964186 2.477398 42 H 2.688963 7.067809 8.478534 10.389380 8.886935 43 H 3.310091 6.007125 7.641912 9.750487 9.011505 41 42 43 41 H 0.000000 42 H 6.525036 0.000000 43 H 6.646156 1.781529 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): 0.3099567 0.0578092 0.0546222 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 2787.7186325221 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67606.chk" B after Tr= 0.000006 -0.000003 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1624. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2176 1873. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1966 1850. Error on total polarization charges = 0.01037 SCF Done: E(RB3LYP) = -1754.75193615 A.U. after 2 cycles NFock= 2 Conv=0.77D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000999 -0.000000146 -0.000000526 2 9 -0.000000579 0.000002292 0.000000266 3 9 0.000001117 0.000000050 0.000000443 4 8 -0.000000958 0.000000113 -0.000000343 5 1 -0.000001162 0.000000559 -0.000000296 6 7 -0.000001257 -0.000000543 -0.000000556 7 7 -0.000000186 -0.000000558 -0.000000164 8 7 -0.000000516 -0.000000635 -0.000000314 9 7 0.000000253 0.000000035 -0.000000003 10 7 0.000001659 -0.000000577 0.000000520 11 6 -0.000000626 -0.000000552 -0.000000345 12 6 -0.000001221 -0.000000632 -0.000000628 13 6 -0.000000229 -0.000000742 -0.000000273 14 6 -0.000000233 0.000000040 -0.000000209 15 6 -0.000000082 0.000000647 0.000000066 16 6 -0.000000490 0.000001162 0.000000038 17 6 -0.000000134 0.000001945 0.000000287 18 6 0.000000681 0.000002005 0.000000737 19 6 0.000000790 0.000000298 0.000000446 20 6 0.000000487 0.000000921 0.000000188 21 6 0.000000116 -0.000000056 -0.000000115 22 6 -0.000000194 -0.000000274 -0.000000035 23 6 -0.000000810 -0.000000330 -0.000000283 24 6 -0.000000104 -0.000000379 0.000000033 25 6 0.000000266 -0.000000305 0.000000072 26 6 -0.000000080 -0.000000463 -0.000000006 27 6 0.000000290 -0.000000417 0.000000029 28 6 0.000000986 -0.000000480 0.000000335 29 6 0.000001318 -0.000000396 0.000000502 30 6 0.000000972 -0.000000226 0.000000307 31 6 0.000001398 -0.000000569 0.000000276 32 1 -0.000000495 -0.000000453 -0.000000274 33 1 -0.000001590 -0.000000696 -0.000000722 34 1 -0.000000984 0.000001195 -0.000000124 35 1 0.000000724 0.000002130 0.000000740 36 1 0.000000619 -0.000000033 0.000000225 37 1 -0.000001179 -0.000000352 -0.000000449 38 1 -0.000000585 -0.000000493 -0.000000333 39 1 0.000000047 -0.000000576 -0.000000126 40 1 0.000001874 -0.000000325 0.000000624 41 1 0.000001234 -0.000000203 0.000000398 42 1 0.000000301 -0.000000847 -0.000000043 43 1 -0.000000441 -0.000001133 -0.000000363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002292 RMS 0.000000720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000585 RMS 0.000000068 Search for a local minimum. Step number 45 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 45 Trust test= 0.00D+00 RLast= 1.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00040 0.00275 0.00351 0.00653 0.00912 Eigenvalues --- 0.01191 0.01464 0.01505 0.01600 0.01734 Eigenvalues --- 0.01758 0.01795 0.01953 0.02005 0.02017 Eigenvalues --- 0.02019 0.02072 0.02083 0.02088 0.02128 Eigenvalues --- 0.02131 0.02151 0.02159 0.02167 0.02246 Eigenvalues --- 0.02314 0.02323 0.02412 0.02434 0.02441 Eigenvalues --- 0.02531 0.03849 0.04571 0.04738 0.05242 Eigenvalues --- 0.05475 0.06467 0.06644 0.07149 0.07495 Eigenvalues --- 0.07807 0.08260 0.09418 0.11415 0.12845 Eigenvalues --- 0.14410 0.15374 0.15808 0.15954 0.15986 Eigenvalues --- 0.16002 0.16005 0.16008 0.16056 0.16111 Eigenvalues --- 0.16273 0.17528 0.18887 0.19769 0.22028 Eigenvalues --- 0.22475 0.22901 0.23101 0.23199 0.23798 Eigenvalues --- 0.23943 0.24166 0.24331 0.24646 0.24978 Eigenvalues --- 0.25036 0.25077 0.25385 0.25760 0.26011 Eigenvalues --- 0.26643 0.28434 0.31215 0.33232 0.34145 Eigenvalues --- 0.34444 0.34661 0.35004 0.35037 0.35289 Eigenvalues --- 0.35386 0.35409 0.35494 0.35572 0.35718 Eigenvalues --- 0.35942 0.36028 0.36343 0.36643 0.38537 Eigenvalues --- 0.39254 0.39661 0.40447 0.41250 0.41908 Eigenvalues --- 0.42259 0.42468 0.44302 0.44878 0.44968 Eigenvalues --- 0.45611 0.45912 0.46118 0.46204 0.47941 Eigenvalues --- 0.48348 0.49388 0.50477 0.50609 0.51147 Eigenvalues --- 0.52171 0.52905 0.53555 0.54463 0.55728 Eigenvalues --- 0.58817 0.65607 1.25680 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-2.94552172D-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= 4.04999714D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004612 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 3.38087 0.00000 0.00000 0.00000 0.00000 3.38087 R2 3.20038 0.00000 0.00000 0.00000 0.00000 3.20039 R3 2.56536 -0.00000 0.00000 -0.00000 -0.00000 2.56536 R4 2.61858 0.00000 0.00000 -0.00000 -0.00000 2.61858 R5 1.83168 0.00000 0.00000 0.00000 0.00000 1.83168 R6 2.68140 0.00000 0.00000 0.00000 0.00000 2.68140 R7 2.57928 -0.00000 0.00000 -0.00000 -0.00000 2.57928 R8 2.50307 -0.00000 0.00000 -0.00000 -0.00000 2.50307 R9 2.57742 -0.00000 0.00000 -0.00000 -0.00000 2.57742 R10 2.50223 0.00000 0.00000 -0.00000 -0.00000 2.50223 R11 2.55467 0.00000 0.00000 0.00000 0.00000 2.55467 R12 2.73975 -0.00000 0.00000 -0.00000 -0.00000 2.73975 R13 2.54516 0.00000 0.00000 0.00000 0.00000 2.54516 R14 2.53667 0.00000 0.00000 0.00000 0.00000 2.53667 R15 2.19940 0.00000 0.00000 0.00000 0.00000 2.19940 R16 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R17 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R18 2.94788 -0.00000 0.00000 0.00000 0.00000 2.94788 R19 2.05423 0.00000 0.00000 0.00000 0.00000 2.05423 R20 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 R21 2.96833 0.00000 0.00000 0.00000 0.00000 2.96833 R22 2.80823 0.00000 0.00000 0.00000 0.00000 2.80823 R23 2.64853 -0.00000 0.00000 -0.00000 -0.00000 2.64853 R24 2.64328 -0.00000 0.00000 -0.00000 -0.00000 2.64328 R25 2.62671 -0.00000 0.00000 0.00000 0.00000 2.62671 R26 2.04579 0.00000 0.00000 -0.00000 -0.00000 2.04579 R27 2.64253 -0.00000 0.00000 -0.00000 -0.00000 2.64253 R28 2.62392 -0.00000 0.00000 -0.00000 -0.00000 2.62392 R29 2.05900 -0.00000 0.00000 -0.00000 -0.00000 2.05900 R30 2.59118 -0.00000 0.00000 -0.00000 -0.00000 2.59118 R31 2.61195 0.00000 0.00000 0.00000 0.00000 2.61195 R32 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R33 2.66233 0.00000 0.00000 -0.00000 -0.00000 2.66233 R34 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R35 2.78842 0.00000 0.00000 0.00000 0.00000 2.78842 R36 2.65561 0.00000 0.00000 0.00000 0.00000 2.65561 R37 2.65709 0.00000 0.00000 -0.00000 -0.00000 2.65709 R38 2.62458 -0.00000 0.00000 -0.00000 -0.00000 2.62458 R39 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R40 2.65508 -0.00000 0.00000 -0.00000 -0.00000 2.65508 R41 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 R42 2.65676 -0.00000 0.00000 -0.00000 -0.00000 2.65676 R43 2.70760 -0.00000 0.00000 -0.00000 -0.00000 2.70760 R44 2.62255 0.00000 0.00000 0.00000 0.00000 2.62255 R45 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R46 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 A1 1.55060 0.00000 0.00000 -0.00000 -0.00000 1.55060 A2 1.90958 0.00000 0.00000 -0.00000 -0.00000 1.90958 A3 1.78924 0.00000 0.00000 0.00000 0.00000 1.78924 A4 1.78548 -0.00000 0.00000 0.00000 0.00000 1.78548 A5 1.91153 -0.00000 0.00000 -0.00000 -0.00000 1.91153 A6 2.11329 -0.00000 0.00000 -0.00000 -0.00000 2.11329 A7 2.25807 0.00000 0.00000 0.00000 0.00000 2.25807 A8 1.96369 0.00000 0.00000 -0.00000 -0.00000 1.96369 A9 2.01093 0.00000 0.00000 -0.00000 -0.00000 2.01093 A10 2.15051 0.00000 0.00000 0.00000 0.00000 2.15051 A11 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A12 1.92760 0.00000 0.00000 -0.00000 -0.00000 1.92760 A13 2.21428 0.00000 0.00000 0.00000 0.00000 2.21428 A14 2.14131 -0.00000 0.00000 -0.00000 -0.00000 2.14131 A15 1.96616 0.00000 0.00000 0.00000 0.00000 1.96616 A16 1.87670 -0.00000 0.00000 -0.00000 -0.00000 1.87670 A17 1.90434 0.00000 0.00000 0.00000 0.00000 1.90434 A18 1.91813 -0.00000 0.00000 -0.00000 -0.00000 1.91813 A19 1.88410 -0.00000 0.00000 -0.00000 -0.00000 1.88410 A20 1.91422 -0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83070 -0.00000 0.00000 -0.00000 -0.00000 1.83070 A22 1.95395 0.00000 0.00000 -0.00000 -0.00000 1.95395 A23 1.95492 -0.00000 0.00000 -0.00000 -0.00000 1.95492 A24 1.93595 0.00000 0.00000 -0.00000 -0.00000 1.93595 A25 1.92382 0.00000 0.00000 -0.00000 -0.00000 1.92382 A26 1.86581 0.00000 0.00000 0.00000 0.00000 1.86581 A27 2.09742 0.00000 0.00000 0.00000 0.00000 2.09742 A28 2.12900 0.00000 0.00000 -0.00000 -0.00000 2.12900 A29 2.05571 -0.00000 0.00000 0.00000 0.00000 2.05571 A30 2.07360 -0.00000 0.00000 0.00000 0.00000 2.07360 A31 2.13543 0.00000 0.00000 -0.00000 -0.00000 2.13543 A32 2.07303 0.00000 0.00000 0.00000 0.00000 2.07303 A33 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 A34 2.08780 -0.00000 0.00000 0.00000 0.00000 2.08780 A35 2.13224 0.00000 0.00000 0.00000 0.00000 2.13224 A36 2.07479 -0.00000 0.00000 -0.00000 -0.00000 2.07479 A37 2.06392 0.00000 0.00000 0.00000 0.00000 2.06392 A38 2.14344 0.00000 0.00000 0.00000 0.00000 2.14344 A39 2.07239 0.00000 0.00000 0.00000 0.00000 2.07239 A40 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 A41 2.08367 0.00000 0.00000 0.00000 0.00000 2.08367 A42 2.15481 -0.00000 0.00000 -0.00000 -0.00000 2.15481 A43 2.23723 0.00000 0.00000 -0.00000 -0.00000 2.23723 A44 2.03568 -0.00000 0.00000 0.00000 0.00000 2.03568 A45 2.01027 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2.09439 A64 2.09426 0.00000 0.00000 0.00000 0.00000 2.09426 A65 2.09393 -0.00000 0.00000 -0.00000 -0.00000 2.09393 A66 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09500 A67 2.09017 0.00000 0.00000 -0.00000 -0.00000 2.09017 A68 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A69 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A70 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A71 2.08035 0.00000 0.00000 -0.00000 -0.00000 2.08035 A72 2.09577 0.00000 0.00000 0.00000 0.00000 2.09577 A73 3.14192 -0.00000 0.00000 0.00000 0.00000 3.14192 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00679 -0.00000 0.00000 -0.00000 -0.00000 -0.00679 D2 3.08630 -0.00000 0.00000 -0.00000 -0.00000 3.08630 D3 0.00167 0.00000 0.00000 -0.00000 -0.00000 0.00167 D4 3.13768 0.00000 0.00000 -0.00001 -0.00001 3.13767 D5 -2.91218 -0.00000 0.00000 -0.00000 -0.00000 -2.91219 D6 -0.81134 -0.00000 0.00000 -0.00000 -0.00000 -0.81135 D7 1.28426 -0.00000 0.00000 -0.00000 -0.00000 1.28426 D8 0.00207 0.00000 0.00000 0.00000 0.00000 0.00207 D9 3.13621 0.00000 0.00000 0.00000 0.00000 3.13621 D10 -0.00402 -0.00000 0.00000 -0.00000 -0.00000 -0.00402 D11 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D12 -0.00318 -0.00000 0.00000 -0.00000 -0.00000 -0.00318 D13 -3.12096 -0.00000 0.00000 -0.00000 -0.00000 -3.12096 D14 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D15 -3.13360 0.00000 0.00000 0.00000 0.00000 -3.13360 D16 0.00478 0.00000 0.00000 0.00000 0.00000 0.00478 D17 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 D18 3.11998 0.00000 0.00000 0.00000 0.00000 3.11998 D19 -0.02182 0.00000 0.00000 0.00000 0.00000 -0.02182 D20 1.78885 0.00000 0.00000 0.00000 0.00000 1.78885 D21 -0.32717 0.00000 0.00000 0.00000 0.00000 -0.32717 D22 -2.40219 0.00000 0.00000 0.00000 0.00000 -2.40219 D23 -1.32371 0.00000 0.00000 0.00000 0.00000 -1.32370 D24 2.84346 0.00000 0.00000 0.00000 0.00000 2.84347 D25 0.76844 0.00000 0.00000 0.00000 0.00000 0.76844 D26 0.01025 0.00000 0.00000 0.00000 0.00000 0.01025 D27 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0.00000 0.00000 -3.11544 D64 0.07357 -0.00000 0.00000 -0.00000 -0.00000 0.07357 D65 0.07352 0.00000 0.00000 -0.00000 -0.00000 0.07352 D66 -3.02065 0.00000 0.00000 -0.00000 -0.00000 -3.02065 D67 -0.03438 -0.00000 0.00000 -0.00000 -0.00000 -0.03438 D68 3.05751 -0.00000 0.00000 0.00000 0.00000 3.05751 D69 3.07036 -0.00000 0.00000 0.00000 0.00000 3.07036 D70 -0.03133 0.00000 0.00000 0.00000 0.00000 -0.03133 D71 0.06493 0.00000 0.00000 -0.00001 -0.00001 0.06493 D72 -3.12947 -0.00000 0.00000 -0.00001 -0.00001 -3.12948 D73 -3.07522 0.00000 0.00000 -0.00000 -0.00000 -3.07522 D74 0.01356 0.00000 0.00000 -0.00000 -0.00000 0.01356 D75 0.00380 -0.00000 0.00000 0.00000 0.00000 0.00381 D76 3.13674 0.00000 0.00000 0.00000 0.00000 3.13674 D77 -3.13168 0.00000 0.00000 0.00001 0.00001 -3.13167 D78 0.00126 0.00000 0.00000 0.00001 0.00001 0.00126 D79 -3.09312 0.00000 0.00000 0.00007 0.00007 -3.09304 D80 0.04863 0.00000 0.00000 0.00007 0.00007 0.04870 D81 0.05762 0.00000 0.00000 0.00007 0.00007 0.05769 D82 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-0.00000 0.00000 -0.00000 -0.00000 -3.14107 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.14073 0.00000 0.00000 0.00000 0.00000 -3.14073 D106 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00028 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000288 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-6.461570D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176865 5.333948 7.729712 2 9 0 -0.350491 7.448557 1.367904 3 9 0 2.902452 10.173573 4.808664 4 8 0 2.671171 5.922600 5.014287 5 1 0 1.722928 5.726721 4.969831 6 7 0 5.256291 6.050363 1.667027 7 7 0 4.960337 8.130604 2.528001 8 7 0 4.756941 7.180616 3.485291 9 7 0 1.853765 7.720684 8.754305 10 7 0 -0.051480 9.152084 15.999194 11 6 0 5.255760 7.400058 1.463889 12 6 0 4.935161 5.952808 2.948367 13 6 0 4.377385 7.547828 4.835497 14 6 0 2.858711 7.325538 5.114171 15 6 0 1.977446 8.111041 4.077981 16 6 0 1.169532 7.414296 3.169058 17 6 0 0.428373 8.136724 2.241225 18 6 0 0.421238 9.534914 2.220238 19 6 0 1.247339 10.222956 3.098953 20 6 0 2.010630 9.506270 3.984344 21 6 0 2.502932 7.840380 6.462025 22 6 0 2.170127 7.117726 7.592265 23 6 0 1.760335 5.492572 9.363580 24 6 0 1.630383 6.842629 9.744768 25 6 0 1.271554 7.317343 11.095024 26 6 0 1.088503 6.424434 12.164620 27 6 0 0.748361 6.891510 13.427593 28 6 0 0.585685 8.270612 13.641286 29 6 0 0.768237 9.172792 12.578606 30 6 0 1.107858 8.695535 11.320488 31 6 0 0.234210 8.756805 14.942440 32 1 0 5.485022 7.855714 0.510233 33 1 0 4.821754 5.044154 3.520428 34 1 0 1.137886 6.332775 3.132967 35 1 0 -0.268712 10.037074 1.542757 36 1 0 2.502318 8.917309 6.586354 37 1 0 1.621826 4.613966 9.977625 38 1 0 1.213109 5.356992 12.023972 39 1 0 0.609653 6.195985 14.247316 40 1 0 0.643046 10.236857 12.744233 41 1 0 1.249066 9.385948 10.497859 42 1 0 4.629143 8.596396 4.972616 43 1 0 4.942351 6.938306 5.544005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164615 0.000000 3 F 5.699208 5.463165 0.000000 4 O 2.822124 4.975449 4.262222 0.000000 5 H 2.824407 4.498630 4.603449 0.969283 0.000000 6 N 6.837563 5.786227 5.693092 4.231232 4.847464 7 N 6.528921 5.478677 3.689178 4.036977 4.714022 8 N 5.299254 5.535429 3.761414 2.875912 3.677350 9 N 2.617383 7.713087 4.762823 4.229538 4.279632 10 N 9.376994 14.733162 11.618826 11.769051 11.684540 11 C 7.280725 5.607282 4.941453 4.633391 5.250961 12 C 5.554498 5.716052 5.040582 3.065059 3.802088 13 C 4.256763 5.864031 3.011757 2.363154 3.221896 14 C 3.357440 4.934432 2.864708 1.418937 1.966482 15 C 4.592076 3.633551 2.375620 2.479354 2.558351 16 C 5.112938 2.357074 3.647592 2.808014 2.529217 17 C 6.405956 1.357532 4.106283 4.197899 3.863843 18 C 7.147353 2.382210 3.642013 5.090945 4.874115 19 C 6.797819 3.639626 2.380115 4.918217 4.893107 20 C 5.609251 4.081033 1.385693 3.786792 3.916497 21 C 2.827641 5.851975 2.887387 2.408761 2.702333 22 C 1.789078 6.723513 4.197968 2.885366 3.002006 23 C 1.693571 8.497782 6.630495 4.464403 4.400143 24 C 2.575891 8.629187 6.089210 4.930228 4.904471 25 C 4.009834 9.862308 7.094801 6.393715 6.344431 26 C 4.694901 10.940229 8.453197 7.340568 7.256327 27 C 6.077208 12.122453 9.470902 8.684451 8.593035 28 C 6.789886 12.336455 9.327587 9.180823 9.108174 29 C 6.342927 11.397560 8.119633 8.450078 8.407157 30 C 5.033559 10.135860 6.914406 7.064084 7.037259 31 C 8.216647 13.649960 10.574505 10.608474 10.528562 32 H 8.332111 5.912240 5.524367 5.651653 6.210795 33 H 4.979708 6.096444 5.626207 2.761936 3.488465 34 H 4.817385 2.564310 4.546799 2.461416 2.020803 35 H 8.147310 2.595704 4.554236 6.133786 5.855819 36 H 3.775403 6.126008 2.213253 3.386471 3.660662 37 H 2.424779 9.276435 7.698532 5.239119 5.130930 38 H 4.401139 10.971385 8.838213 7.182029 7.082198 39 H 6.758581 12.975749 10.496013 9.464323 9.355817 40 H 7.178895 11.755109 8.251193 9.081749 9.052557 41 H 4.994211 9.469326 5.976703 6.639783 6.646320 42 H 4.925324 6.253658 2.344318 3.314299 4.084254 43 H 3.872880 6.761239 3.894723 2.543722 3.487449 6 7 8 9 10 6 N 0.000000 7 N 2.270742 0.000000 8 N 2.198387 1.363910 0.000000 9 N 8.037205 6.970343 6.040084 0.000000 10 N 15.595003 14.409538 13.550106 7.626748 0.000000 11 C 1.364897 1.324125 2.093571 8.051493 15.572780 12 C 1.324566 2.218139 1.351874 6.806563 14.332691 13 C 3.613043 2.450306 1.449815 4.664289 12.116790 14 C 4.388309 3.428300 2.505500 3.796924 11.414430 15 C 4.561789 3.361616 2.990413 4.694218 12.137365 16 C 4.562676 3.910787 3.608894 5.635337 13.004736 17 C 5.290689 4.541032 4.604166 6.680198 13.803729 18 C 5.985472 4.761326 5.093270 6.930916 13.792377 19 C 5.960926 4.300032 4.660729 6.213864 13.009608 20 C 5.277080 3.565693 3.633173 5.095630 12.195670 21 C 5.811811 4.647538 3.791674 2.385433 9.960080 22 C 6.765509 5.870090 4.854152 1.346841 8.930320 23 C 8.471704 7.995272 6.810538 2.311803 7.791410 24 C 8.889589 8.051659 7.005045 1.342348 6.876052 25 C 10.313607 9.362820 8.371061 2.445531 5.400701 26 C 11.300878 10.524569 9.453042 3.727753 4.841858 27 C 12.622989 11.750625 10.723883 4.873302 3.516117 28 C 13.043272 11.944132 11.033209 5.078684 2.596672 29 C 12.204702 10.939585 10.127532 4.232289 3.517497 30 C 10.834931 9.616058 8.775027 2.844646 4.841776 31 C 14.449315 13.298372 12.417960 6.479932 1.163870 32 H 2.156335 2.102913 3.136371 9.009382 16.499737 33 H 2.153224 3.245041 2.137734 6.585305 14.012248 34 H 4.380639 4.267237 3.733702 5.834227 13.225086 35 H 6.814321 5.652282 6.098359 7.866193 14.485130 36 H 6.324834 4.809469 4.209041 2.559793 9.755950 37 H 9.183605 8.888717 7.652911 3.346940 7.723585 38 H 11.139767 10.578663 9.423027 4.085120 5.639530 39 H 13.411790 12.649646 11.575434 5.834869 3.499243 40 H 12.708786 11.289229 10.582663 4.869958 3.500553 41 H 10.255124 8.880769 8.145231 2.485708 5.657809 42 H 4.219303 2.510536 2.057401 4.771872 11.991766 43 H 3.989732 3.243174 2.081200 4.522997 11.796192 11 12 13 14 15 11 C 0.000000 12 C 2.097855 0.000000 13 C 3.487280 2.533073 0.000000 14 C 4.367603 3.299505 1.559949 0.000000 15 C 4.252801 3.831720 2.578905 1.570775 0.000000 16 C 4.427760 4.045320 3.617343 2.577725 1.401542 17 C 4.944753 5.057734 4.761485 3.849465 2.402906 18 C 5.338752 5.808370 5.141905 4.381491 2.810766 19 C 5.168135 5.644189 4.468678 3.879775 2.439617 20 C 4.617325 4.717333 3.187709 2.598335 1.398761 21 C 5.723050 4.671665 2.498950 1.486052 2.456228 22 C 6.867156 5.528854 3.557631 2.580365 3.657047 23 C 8.846560 7.172607 5.619303 4.756435 5.902633 24 C 9.056879 7.609495 5.669592 4.815021 5.817371 25 C 10.423028 9.036149 6.991494 6.187871 7.096981 26 C 11.524909 9.997926 8.111399 7.324921 8.308345 27 C 12.794744 11.323631 9.350116 8.588070 9.508583 28 C 13.071207 11.774067 9.614641 8.875332 9.665364 29 C 12.116822 10.976022 8.696102 7.968703 8.651597 30 C 10.771996 9.605374 7.352696 6.592477 7.317904 31 C 14.447424 13.184048 10.989896 10.272848 11.022357 32 H 1.081500 3.141321 4.475440 5.326803 5.009701 33 H 3.157214 1.079707 2.862735 3.405623 4.219805 34 H 4.569661 3.820700 3.856075 2.805706 2.181775 35 H 6.122080 6.762934 6.214878 5.467010 3.896433 36 H 6.010253 5.286014 2.908067 2.197289 2.686540 37 H 9.667031 7.885502 6.530094 5.704007 6.867445 38 H 11.490540 9.827272 8.153930 7.370790 8.444393 39 H 13.654747 12.101049 10.227689 9.473568 10.438088 40 H 12.512822 11.521038 9.150097 8.461844 9.022397 41 H 10.080177 9.075713 6.725132 5.985010 6.585648 42 H 3.759659 3.343619 1.087051 2.183930 2.840324 43 H 4.118105 2.776435 1.092102 2.162467 3.509302 16 17 18 19 20 16 C 0.000000 17 C 1.389998 0.000000 18 C 2.440743 1.398366 0.000000 19 C 2.810612 2.399743 1.388519 0.000000 20 C 2.397602 2.723537 2.374670 1.371192 0.000000 21 C 3.578146 4.712405 5.019726 4.308530 3.025963 22 C 4.544656 5.718889 6.144923 5.539299 4.329859 23 C 6.512617 7.713210 8.316313 7.866718 6.716294 24 C 6.616582 7.708611 8.082635 7.465935 6.357835 25 C 7.927215 8.931523 9.187083 8.507662 7.476591 26 C 9.050222 10.091654 10.440836 9.830580 8.790048 27 C 10.280478 11.260008 11.519522 10.864083 9.879537 28 C 10.523389 11.401933 11.491990 10.741983 9.839403 29 C 9.580863 10.394729 10.370503 9.549670 8.689999 30 C 8.251739 9.121787 9.164636 8.363378 7.435812 31 C 11.886534 12.717825 12.747347 11.976819 11.126421 32 H 5.087991 5.352101 5.602297 5.501205 5.183163 33 H 4.368038 5.522875 6.420433 6.306669 5.294159 34 H 1.082585 2.133740 3.405929 3.891869 3.399647 35 H 3.404757 2.141289 1.089577 2.180530 3.382085 36 H 3.963998 4.877572 4.875992 3.929587 2.712765 37 H 7.375839 8.584058 9.264675 8.883531 7.746304 38 H 9.090869 10.200239 10.686220 10.165369 9.082300 39 H 11.159101 12.163287 12.483371 11.870515 10.874250 40 H 9.996400 10.713068 10.549710 9.664201 8.896050 41 H 7.589800 8.390835 8.320246 7.446099 6.558989 42 H 4.076652 5.031726 5.114965 4.194390 2.942986 43 H 4.483426 5.720189 6.183063 5.515462 4.197854 21 22 23 24 25 21 C 0.000000 22 C 1.382183 0.000000 23 C 3.805612 2.438568 0.000000 24 C 3.540234 2.236129 1.408846 0.000000 25 C 4.822297 3.621685 2.562537 1.475568 0.000000 26 C 6.043600 4.749421 3.027466 2.514797 1.405286 27 C 7.245551 6.010295 4.415577 3.787287 2.428156 28 C 7.443301 6.358480 5.234126 4.279413 2.804031 29 C 6.495926 5.572450 4.986449 3.768765 2.428381 30 C 5.126616 4.185397 3.809749 2.487807 1.406074 31 C 8.826346 7.775566 6.641382 5.712194 4.236832 32 H 6.657095 7.854191 9.891384 10.057893 11.405303 33 H 4.674271 5.283056 6.611792 7.222311 8.668669 34 H 3.901134 4.644029 6.317747 6.649693 8.023814 35 H 6.058603 7.146123 9.270104 9.004668 10.050630 36 H 1.084082 2.088230 4.471281 3.878163 4.939916 37 H 4.852375 3.501341 1.080825 2.240811 2.946102 38 H 6.226245 4.863754 2.719471 2.752454 2.170100 39 H 8.179199 6.897419 5.066531 4.661863 3.410645 40 H 6.976276 6.213191 5.931728 4.635990 3.411521 41 H 4.499880 3.799429 4.087342 2.679742 2.153192 42 H 2.703826 3.885329 6.094617 5.902686 7.098821 43 H 2.758127 3.451490 5.177309 5.350206 6.665751 26 27 28 29 30 26 C 0.000000 27 C 1.388869 0.000000 28 C 2.416969 1.405009 0.000000 29 C 2.797753 2.434219 1.405896 0.000000 30 C 2.422980 2.797076 2.416470 1.387796 0.000000 31 C 3.726399 2.457323 1.432801 2.458849 3.726332 32 H 12.538049 13.792165 14.021418 13.024146 11.693009 33 H 9.516533 10.870012 11.436174 10.748360 9.379048 34 H 9.032253 10.317133 10.699762 9.870280 8.521680 35 H 11.301203 12.336059 12.256623 11.118103 9.964873 36 H 6.271391 7.347297 7.339193 6.243348 4.940215 37 H 2.888802 4.225213 5.278926 5.317575 4.327430 38 H 1.083855 2.130935 3.390950 3.881476 3.413479 39 H 2.149211 1.083947 2.161464 3.416303 3.881016 40 H 3.881875 3.416053 2.161970 1.084131 2.149133 41 H 3.402122 3.880240 3.400762 2.146192 1.083203 42 H 8.305328 9.457999 9.570869 8.549264 7.259804 43 H 7.677809 8.929877 9.290939 8.479491 7.152549 31 32 33 34 35 31 C 0.000000 32 H 15.384134 0.000000 33 H 12.856582 4.172058 0.000000 34 H 12.089508 5.300535 3.921933 0.000000 35 H 13.470098 6.239382 7.399546 4.269557 0.000000 36 H 8.659922 6.851478 5.457199 4.524088 5.862624 37 H 6.613469 10.726822 7.219418 7.073743 10.204472 38 H 4.586330 12.532319 9.242859 8.944707 11.573887 39 H 2.679917 14.670765 11.581651 11.127735 13.301553 40 H 2.681383 13.371062 11.379998 10.385719 11.240297 41 H 4.602179 10.956167 8.961016 7.973447 9.106123 42 H 10.896723 4.603693 3.842443 4.549414 6.150486 43 H 10.667901 5.145385 2.774386 4.544637 7.264127 36 37 38 39 40 36 H 0.000000 37 H 5.549301 0.000000 38 H 6.626130 2.215102 0.000000 39 H 8.347342 4.664497 2.451800 0.000000 40 H 6.566397 6.342636 4.965564 4.311499 0.000000 41 H 4.134021 4.814707 4.308456 4.964186 2.477399 42 H 2.688963 7.067802 8.478482 10.389338 8.886963 43 H 3.310092 6.007115 7.641844 9.750433 9.011534 41 42 43 41 H 0.000000 42 H 6.525076 0.000000 43 H 6.646200 1.781529 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): 0.3099572 0.0578092 0.0546221 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 2787.7183832428 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67606.chk" B after Tr= -0.000064 0.000035 -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= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 215. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 2928 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 215. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2928 230. Error on total polarization charges = 0.01037 SCF Done: E(RB3LYP) = -1754.75193615 A.U. after 5 cycles NFock= 5 Conv=0.52D-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 -0.000001057 -0.000000147 -0.000000344 2 9 -0.000000663 0.000002215 0.000000160 3 9 0.000001058 -0.000000002 0.000000398 4 8 -0.000001074 0.000000098 -0.000000383 5 1 -0.000001031 0.000000599 -0.000000296 6 7 -0.000001289 -0.000000579 -0.000000634 7 7 -0.000000144 -0.000000579 -0.000000188 8 7 -0.000000555 -0.000000647 -0.000000374 9 7 0.000000231 -0.000000372 0.000000125 10 7 0.000001659 -0.000000580 0.000000506 11 6 -0.000000637 -0.000000489 -0.000000316 12 6 -0.000001163 -0.000000647 -0.000000492 13 6 -0.000000241 -0.000000672 -0.000000184 14 6 -0.000000374 -0.000000112 -0.000000091 15 6 0.000000032 0.000000616 0.000000183 16 6 -0.000000402 0.000001203 0.000000093 17 6 -0.000000229 0.000001441 0.000000268 18 6 0.000000364 0.000001550 0.000000346 19 6 0.000001115 0.000001824 0.000000775 20 6 0.000000724 0.000000367 0.000000463 21 6 0.000000043 -0.000000063 0.000000126 22 6 -0.000000139 -0.000000045 -0.000000129 23 6 -0.000000761 -0.000000155 -0.000000377 24 6 -0.000000086 -0.000000164 -0.000000165 25 6 0.000000284 -0.000000348 0.000000003 26 6 -0.000000023 -0.000000413 -0.000000264 27 6 0.000000290 -0.000000583 0.000000003 28 6 0.000001002 -0.000000432 0.000000238 29 6 0.000001368 -0.000000307 0.000000355 30 6 0.000000997 -0.000000384 0.000000297 31 6 0.000001341 -0.000000492 0.000000526 32 1 -0.000000503 -0.000000464 -0.000000278 33 1 -0.000001585 -0.000000671 -0.000000735 34 1 -0.000001002 0.000001211 -0.000000128 35 1 0.000000597 0.000002237 0.000000621 36 1 0.000000626 -0.000000171 0.000000201 37 1 -0.000001151 -0.000000253 -0.000000544 38 1 -0.000000623 -0.000000457 -0.000000302 39 1 0.000000018 -0.000000602 -0.000000076 40 1 0.000001888 -0.000000329 0.000000651 41 1 0.000001246 -0.000000218 0.000000447 42 1 0.000000322 -0.000000872 -0.000000071 43 1 -0.000000471 -0.000001112 -0.000000414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002237 RMS 0.000000720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000550 RMS 0.000000063 Search for a local minimum. Step number 46 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 46 DE= 1.46D-11 DEPred=-6.46D-12 R=-2.25D+00 Trust test=-2.25D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00036 0.00291 0.00346 0.00637 0.00910 Eigenvalues --- 0.01194 0.01463 0.01504 0.01601 0.01734 Eigenvalues --- 0.01758 0.01797 0.01954 0.02008 0.02017 Eigenvalues --- 0.02019 0.02076 0.02083 0.02088 0.02128 Eigenvalues --- 0.02131 0.02151 0.02160 0.02167 0.02247 Eigenvalues --- 0.02306 0.02322 0.02412 0.02436 0.02442 Eigenvalues --- 0.02534 0.03858 0.04568 0.04739 0.05243 Eigenvalues --- 0.05473 0.06472 0.06673 0.07158 0.07502 Eigenvalues --- 0.07828 0.08260 0.09425 0.11718 0.12858 Eigenvalues --- 0.14423 0.15328 0.15826 0.15954 0.15986 Eigenvalues --- 0.16001 0.16005 0.16008 0.16063 0.16104 Eigenvalues --- 0.16279 0.17534 0.18775 0.19804 0.22029 Eigenvalues --- 0.22479 0.22912 0.23107 0.23239 0.23794 Eigenvalues --- 0.23949 0.24178 0.24337 0.24648 0.24974 Eigenvalues --- 0.25038 0.25076 0.25389 0.25761 0.26012 Eigenvalues --- 0.26641 0.28441 0.31187 0.33247 0.34049 Eigenvalues --- 0.34441 0.34674 0.35029 0.35046 0.35291 Eigenvalues --- 0.35386 0.35409 0.35490 0.35574 0.35722 Eigenvalues --- 0.35940 0.36027 0.36382 0.36752 0.38537 Eigenvalues --- 0.39244 0.39661 0.40440 0.41354 0.41917 Eigenvalues --- 0.42426 0.42559 0.44384 0.44865 0.44998 Eigenvalues --- 0.45638 0.45937 0.46135 0.46252 0.47865 Eigenvalues --- 0.48110 0.49322 0.50504 0.50638 0.51194 Eigenvalues --- 0.52180 0.52900 0.53592 0.54443 0.55766 Eigenvalues --- 0.58841 0.65586 1.25700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-3.06102823D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29220 0.70780 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003276 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 3.38087 -0.00000 -0.00000 0.00000 -0.00000 3.38087 R2 3.20039 -0.00000 -0.00000 0.00000 -0.00000 3.20039 R3 2.56536 0.00000 0.00000 -0.00000 0.00000 2.56536 R4 2.61858 -0.00000 0.00000 -0.00000 0.00000 2.61858 R5 1.83168 -0.00000 -0.00000 0.00000 -0.00000 1.83168 R6 2.68140 -0.00000 -0.00000 0.00000 -0.00000 2.68140 R7 2.57928 0.00000 0.00000 0.00000 0.00000 2.57928 R8 2.50307 0.00000 0.00000 -0.00000 0.00000 2.50307 R9 2.57742 -0.00000 0.00000 0.00000 0.00000 2.57742 R10 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R11 2.55467 -0.00000 -0.00000 0.00000 -0.00000 2.55467 R12 2.73975 0.00000 0.00000 -0.00000 0.00000 2.73975 R13 2.54516 -0.00000 -0.00000 -0.00000 -0.00000 2.54516 R14 2.53667 -0.00000 -0.00000 0.00000 0.00000 2.53667 R15 2.19940 0.00000 -0.00000 0.00000 0.00000 2.19940 R16 2.04374 -0.00000 0.00000 -0.00000 0.00000 2.04374 R17 2.04035 -0.00000 -0.00000 0.00000 -0.00000 2.04035 R18 2.94788 0.00000 -0.00000 -0.00000 -0.00000 2.94788 R19 2.05423 -0.00000 -0.00000 0.00000 -0.00000 2.05423 R20 2.06377 -0.00000 -0.00000 0.00000 0.00000 2.06377 R21 2.96833 -0.00000 -0.00000 0.00000 0.00000 2.96833 R22 2.80823 -0.00000 -0.00000 0.00000 -0.00000 2.80823 R23 2.64853 -0.00000 0.00000 -0.00000 0.00000 2.64853 R24 2.64328 -0.00000 0.00000 -0.00000 0.00000 2.64328 R25 2.62671 0.00000 -0.00000 -0.00000 -0.00000 2.62671 R26 2.04579 -0.00000 0.00000 -0.00000 0.00000 2.04579 R27 2.64253 0.00000 0.00000 -0.00000 0.00000 2.64253 R28 2.62392 0.00000 0.00000 -0.00000 0.00000 2.62392 R29 2.05900 0.00000 0.00000 -0.00000 0.00000 2.05900 R30 2.59118 0.00000 0.00000 -0.00000 0.00000 2.59118 R31 2.61195 -0.00000 -0.00000 0.00000 0.00000 2.61195 R32 2.04862 -0.00000 -0.00000 0.00000 -0.00000 2.04862 R33 2.66233 -0.00000 0.00000 -0.00000 0.00000 2.66233 R34 2.04246 -0.00000 -0.00000 0.00000 0.00000 2.04246 R35 2.78842 -0.00000 -0.00000 0.00000 0.00000 2.78842 R36 2.65561 -0.00000 -0.00000 0.00000 -0.00000 2.65561 R37 2.65709 -0.00000 0.00000 0.00000 0.00000 2.65709 R38 2.62458 0.00000 0.00000 -0.00000 0.00000 2.62458 R39 2.04819 -0.00000 -0.00000 0.00000 -0.00000 2.04819 R40 2.65508 0.00000 0.00000 -0.00000 -0.00000 2.65508 R41 2.04836 0.00000 0.00000 -0.00000 0.00000 2.04836 R42 2.65676 0.00000 0.00000 -0.00000 -0.00000 2.65676 R43 2.70760 0.00000 0.00000 -0.00000 0.00000 2.70760 R44 2.62255 -0.00000 -0.00000 0.00000 -0.00000 2.62255 R45 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R46 2.04696 -0.00000 -0.00000 0.00000 -0.00000 2.04696 A1 1.55060 -0.00000 0.00000 0.00000 0.00000 1.55060 A2 1.90958 -0.00000 0.00000 -0.00000 0.00000 1.90958 A3 1.78924 -0.00000 -0.00000 0.00000 -0.00000 1.78924 A4 1.78548 -0.00000 -0.00000 -0.00000 -0.00000 1.78548 A5 1.91153 0.00000 0.00000 0.00000 0.00000 1.91153 A6 2.11329 0.00000 0.00000 -0.00000 0.00000 2.11329 A7 2.25807 -0.00000 -0.00000 0.00000 -0.00000 2.25807 A8 1.96369 -0.00000 0.00000 -0.00000 0.00000 1.96369 A9 2.01093 0.00000 0.00000 -0.00000 0.00000 2.01093 A10 2.15051 -0.00000 -0.00000 0.00000 -0.00000 2.15051 A11 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A12 1.92760 -0.00000 0.00000 -0.00000 0.00000 1.92760 A13 2.21428 0.00000 -0.00000 0.00000 0.00000 2.21428 A14 2.14131 0.00000 0.00000 -0.00000 -0.00000 2.14131 A15 1.96616 -0.00000 -0.00000 0.00000 -0.00000 1.96616 A16 1.87670 -0.00000 0.00000 -0.00000 0.00000 1.87670 A17 1.90434 -0.00000 -0.00000 0.00000 -0.00000 1.90434 A18 1.91813 0.00000 0.00000 0.00000 0.00000 1.91813 A19 1.88410 0.00000 0.00000 -0.00000 -0.00000 1.88410 A20 1.91422 -0.00000 0.00000 -0.00000 0.00000 1.91422 A21 1.83070 0.00000 0.00000 -0.00000 0.00000 1.83070 A22 1.95395 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00335 D95 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D96 3.14109 0.00000 -0.00000 -0.00000 -0.00000 3.14109 D97 3.13938 0.00000 0.00000 -0.00000 0.00000 3.13939 D98 -0.00185 0.00000 0.00000 -0.00000 0.00000 -0.00185 D99 0.00100 0.00000 -0.00000 -0.00000 -0.00000 0.00100 D100 -3.14107 0.00000 0.00000 -0.00000 -0.00000 -3.14107 D101 -3.14095 0.00000 0.00000 -0.00000 0.00000 -3.14095 D102 0.00016 0.00000 0.00000 -0.00000 0.00000 0.00016 D103 0.00038 -0.00000 -0.00000 0.00000 -0.00000 0.00038 D104 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D105 -3.14073 -0.00000 -0.00000 0.00000 -0.00000 -3.14073 D106 -0.00028 0.00000 -0.00000 -0.00000 -0.00000 -0.00028 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.395100D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176888 5.333947 7.729717 2 9 0 -0.350502 7.448536 1.367922 3 9 0 2.902444 10.173572 4.808662 4 8 0 2.671188 5.922599 5.014290 5 1 0 1.722947 5.726714 4.969837 6 7 0 5.256293 6.050376 1.667018 7 7 0 4.960327 8.130616 2.527991 8 7 0 4.756944 7.180627 3.485284 9 7 0 1.853773 7.720683 8.754305 10 7 0 -0.051497 9.152091 15.999186 11 6 0 5.255750 7.400071 1.463879 12 6 0 4.935171 5.952820 2.948361 13 6 0 4.377391 7.547837 4.835492 14 6 0 2.858720 7.325538 5.114172 15 6 0 1.977445 8.111035 4.077986 16 6 0 1.169530 7.414284 3.169068 17 6 0 0.428363 8.136708 2.241238 18 6 0 0.421219 9.534898 2.220251 19 6 0 1.247320 10.222945 3.098961 20 6 0 2.010620 9.506265 3.984348 21 6 0 2.502942 7.840379 6.462026 22 6 0 2.170141 7.117724 7.592267 23 6 0 1.760353 5.492570 9.363583 24 6 0 1.630391 6.842627 9.744769 25 6 0 1.271556 7.317343 11.095023 26 6 0 1.088446 6.424431 12.164607 27 6 0 0.748299 6.891509 13.427577 28 6 0 0.585677 8.270615 13.641281 29 6 0 0.768287 9.172798 12.578613 30 6 0 1.107912 8.695539 11.320497 31 6 0 0.234197 8.756810 14.942433 32 1 0 5.485003 7.855727 0.510221 33 1 0 4.821774 5.044165 3.520423 34 1 0 1.137890 6.332763 3.132978 35 1 0 -0.268739 10.037053 1.542774 36 1 0 2.502324 8.917308 6.586355 37 1 0 1.621851 4.613964 9.977629 38 1 0 1.213006 5.356985 12.023951 39 1 0 0.609544 6.195981 14.247290 40 1 0 0.643137 10.236867 12.744248 41 1 0 1.249165 9.385954 10.497878 42 1 0 4.629144 8.596406 4.972609 43 1 0 4.942365 6.938319 5.543997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164609 0.000000 3 F 5.699208 5.463166 0.000000 4 O 2.822125 4.975449 4.262222 0.000000 5 H 2.824405 4.498628 4.603449 0.969282 0.000000 6 N 6.837567 5.786230 5.693090 4.231231 4.847464 7 N 6.528923 5.478677 3.689175 4.036976 4.714020 8 N 5.299257 5.535432 3.761412 2.875912 3.677350 9 N 2.617383 7.713076 4.762823 4.229538 4.279629 10 N 9.376995 14.733139 11.618821 11.769051 11.684536 11 C 7.280727 5.607283 4.941451 4.633390 5.250959 12 C 5.554502 5.716056 5.040581 3.065060 3.802088 13 C 4.256767 5.864033 3.011756 2.363154 3.221896 14 C 3.357440 4.934432 2.864708 1.418937 1.966482 15 C 4.592073 3.633551 2.375620 2.479354 2.558351 16 C 5.112934 2.357074 3.647592 2.808014 2.529216 17 C 6.405951 1.357532 4.106283 4.197899 3.863842 18 C 7.147348 2.382210 3.642013 5.090945 4.874114 19 C 6.797816 3.639627 2.380115 4.918217 4.893107 20 C 5.609249 4.081033 1.385693 3.786792 3.916497 21 C 2.827641 5.851973 2.887387 2.408761 2.702333 22 C 1.789078 6.723507 4.197968 2.885366 3.002004 23 C 1.693571 8.497771 6.630495 4.464404 4.400139 24 C 2.575891 8.629173 6.089209 4.930228 4.904468 25 C 4.009834 9.862290 7.094800 6.393716 6.344427 26 C 4.694902 10.940190 8.453199 7.340568 7.256315 27 C 6.077210 12.122414 9.470902 8.684451 8.593023 28 C 6.789887 12.336433 9.327584 9.180824 9.108170 29 C 6.342928 11.397560 8.119626 8.450078 8.407160 30 C 5.033559 10.135864 6.914400 7.064084 7.037263 31 C 8.216649 13.649938 10.574501 10.608474 10.528558 32 H 8.332113 5.912240 5.524365 5.651652 6.210792 33 H 4.979714 6.096450 5.626207 2.761938 3.488467 34 H 4.817381 2.564310 4.546799 2.461416 2.020802 35 H 8.147304 2.595704 4.554236 6.133786 5.855818 36 H 3.775402 6.126006 2.213253 3.386472 3.660663 37 H 2.424778 9.276423 7.698531 5.239119 5.130927 38 H 4.401141 10.971330 8.838219 7.182030 7.082179 39 H 6.758582 12.975697 10.496015 9.464323 9.355801 40 H 7.178896 11.755123 8.251182 9.081749 9.052565 41 H 4.994211 9.469351 5.976692 6.639783 6.646333 42 H 4.925327 6.253659 2.344317 3.314299 4.084254 43 H 3.872886 6.761240 3.894722 2.543722 3.487448 6 7 8 9 10 6 N 0.000000 7 N 2.270742 0.000000 8 N 2.198387 1.363910 0.000000 9 N 8.037207 6.970345 6.040087 0.000000 10 N 15.595008 14.409541 13.550111 7.626747 0.000000 11 C 1.364897 1.324125 2.093571 8.051494 15.572784 12 C 1.324566 2.218139 1.351874 6.806566 14.332698 13 C 3.613043 2.450306 1.449815 4.664293 12.116796 14 C 4.388309 3.428298 2.505499 3.796924 11.414429 15 C 4.561790 3.361614 2.990413 4.694213 12.137356 16 C 4.562677 3.910786 3.608895 5.635330 13.004722 17 C 5.290692 4.541032 4.604167 6.680188 13.803709 18 C 5.985474 4.761325 5.093271 6.930906 13.792354 19 C 5.960928 4.300031 4.660730 6.213857 13.009590 20 C 5.277080 3.565691 3.633173 5.095626 12.195659 21 C 5.811811 4.647537 3.791674 2.385433 9.960078 22 C 6.765511 5.870091 4.854155 1.346841 8.930320 23 C 8.471709 7.995276 6.810543 2.311803 7.791412 24 C 8.889594 8.051663 7.005051 1.342348 6.876052 25 C 10.313613 9.362824 8.371067 2.445531 5.400702 26 C 11.300895 10.524585 9.453061 3.727754 4.841858 27 C 12.623005 11.750640 10.723900 4.873302 3.516117 28 C 13.043277 11.944135 11.033215 5.078684 2.596672 29 C 12.204697 10.939577 10.127526 4.232287 3.517497 30 C 10.834925 9.616049 8.775019 2.844643 4.841776 31 C 14.449321 13.298375 12.417966 6.479932 1.163870 32 H 2.156335 2.102913 3.136371 9.009383 16.499739 33 H 2.153224 3.245041 2.137734 6.585309 14.012257 34 H 4.380641 4.267236 3.733703 5.834220 13.225073 35 H 6.814324 5.652282 6.098361 7.866182 14.485103 36 H 6.324834 4.809468 4.209040 2.559793 9.755947 37 H 9.183610 8.888721 7.652915 3.346940 7.723589 38 H 11.139794 10.578690 9.423057 4.085123 5.639529 39 H 13.411813 12.649668 11.575459 5.834870 3.499243 40 H 12.708774 11.289213 10.582648 4.869956 3.500553 41 H 10.255108 8.880748 8.145211 2.485704 5.657809 42 H 4.219303 2.510537 2.057401 4.771877 11.991772 43 H 3.989731 3.243175 2.081200 4.523005 11.796203 11 12 13 14 15 11 C 0.000000 12 C 2.097855 0.000000 13 C 3.487280 2.533073 0.000000 14 C 4.367602 3.299506 1.559949 0.000000 15 C 4.252800 3.831721 2.578905 1.570775 0.000000 16 C 4.427760 4.045323 3.617344 2.577725 1.401542 17 C 4.944754 5.057738 4.761486 3.849465 2.402906 18 C 5.338752 5.808373 5.141906 4.381491 2.810766 19 C 5.168135 5.644191 4.468678 3.879775 2.439618 20 C 4.617324 4.717334 3.187709 2.598335 1.398761 21 C 5.723050 4.671666 2.498951 1.486052 2.456227 22 C 6.867157 5.528857 3.557634 2.580365 3.657044 23 C 8.846564 7.172613 5.619308 4.756436 5.902629 24 C 9.056882 7.609500 5.669598 4.815021 5.817366 25 C 10.423032 9.036155 6.991500 6.187871 7.096974 26 C 11.524924 9.997945 8.111420 7.324923 8.308332 27 C 12.794758 11.323648 9.350134 8.588072 9.508570 28 C 13.071211 11.774074 9.614647 8.875331 9.665356 29 C 12.116815 10.976017 8.696095 7.968700 8.651594 30 C 10.771988 9.605368 7.352688 6.592474 7.317903 31 C 14.447428 13.184055 10.989902 10.272847 11.022348 32 H 1.081500 3.141321 4.475440 5.326802 5.009699 33 H 3.157214 1.079707 2.862735 3.405624 4.219807 34 H 4.569661 3.820704 3.856076 2.805706 2.181775 35 H 6.122081 6.762937 6.214879 5.467010 3.896433 36 H 6.010252 5.286014 2.908067 2.197288 2.686539 37 H 9.667034 7.885508 6.530099 5.704007 6.867441 38 H 11.490566 9.827302 8.153963 7.370795 8.444378 39 H 13.654767 12.101074 10.227715 9.473571 10.438072 40 H 12.512807 11.521026 9.150080 8.461839 9.022397 41 H 10.080158 9.075696 6.725109 5.985004 6.585653 42 H 3.759660 3.343618 1.087051 2.183930 2.840325 43 H 4.118105 2.776434 1.092102 2.162467 3.509302 16 17 18 19 20 16 C 0.000000 17 C 1.389998 0.000000 18 C 2.440743 1.398366 0.000000 19 C 2.810613 2.399743 1.388519 0.000000 20 C 2.397602 2.723537 2.374669 1.371192 0.000000 21 C 3.578144 4.712403 5.019723 4.308528 3.025962 22 C 4.544651 5.718883 6.144917 5.539295 4.329856 23 C 6.512609 7.713200 8.316303 7.866711 6.716290 24 C 6.616573 7.708599 8.082623 7.465926 6.357829 25 C 7.927204 8.931508 9.187067 8.507650 7.476583 26 C 9.050199 10.091622 10.440805 9.830558 8.790036 27 C 10.280454 11.259976 11.519490 10.864060 9.879524 28 C 10.523376 11.401915 11.491971 10.741968 9.839393 29 C 9.580862 10.394727 10.370499 9.549664 8.689994 30 C 8.251740 9.121789 9.164636 8.363376 7.435809 31 C 11.886520 12.717806 12.747326 11.976802 11.126410 32 H 5.087990 5.352100 5.602296 5.501204 5.183161 33 H 4.368043 5.522879 6.420437 6.306672 5.294161 34 H 1.082585 2.133740 3.405929 3.891869 3.399647 35 H 3.404757 2.141289 1.089577 2.180531 3.382085 36 H 3.963997 4.877571 4.875990 3.929585 2.712763 37 H 7.375832 8.584048 9.264665 8.883525 7.746300 38 H 9.090837 10.200195 10.686178 10.165342 9.082286 39 H 11.159071 12.163245 12.483329 11.870486 10.874235 40 H 9.996407 10.713077 10.549717 9.664202 8.896047 41 H 7.589814 8.390854 8.320264 7.446108 6.558991 42 H 4.076653 5.031727 5.114966 4.194391 2.942987 43 H 4.483426 5.720189 6.183063 5.515462 4.197854 21 22 23 24 25 21 C 0.000000 22 C 1.382183 0.000000 23 C 3.805612 2.438568 0.000000 24 C 3.540234 2.236130 1.408846 0.000000 25 C 4.822296 3.621685 2.562538 1.475568 0.000000 26 C 6.043603 4.749422 3.027467 2.514797 1.405286 27 C 7.245553 6.010296 4.415578 3.787288 2.428156 28 C 7.443300 6.358479 5.234128 4.279414 2.804031 29 C 6.495923 5.572448 4.986451 3.768765 2.428381 30 C 5.126612 4.185395 3.809751 2.487807 1.406074 31 C 8.826344 7.775566 6.641384 5.712194 4.236832 32 H 6.657094 7.854191 9.891387 10.057896 11.405306 33 H 4.674272 5.283059 6.611799 7.222318 8.668676 34 H 3.901132 4.644024 6.317739 6.649684 8.023803 35 H 6.058601 7.146117 9.270092 9.004654 10.050612 36 H 1.084082 2.088230 4.471280 3.878163 4.939916 37 H 4.852375 3.501341 1.080825 2.240812 2.946104 38 H 6.226250 4.863757 2.719472 2.752455 2.170101 39 H 8.179202 6.897421 5.066531 4.661864 3.410645 40 H 6.976270 6.213188 5.931730 4.635990 3.411521 41 H 4.499873 3.799426 4.087343 2.679742 2.153192 42 H 2.703826 3.885332 6.094622 5.902693 7.098828 43 H 2.758128 3.451495 5.177319 5.350216 6.665762 26 27 28 29 30 26 C 0.000000 27 C 1.388869 0.000000 28 C 2.416969 1.405009 0.000000 29 C 2.797753 2.434219 1.405896 0.000000 30 C 2.422980 2.797076 2.416470 1.387796 0.000000 31 C 3.726399 2.457324 1.432801 2.458850 3.726332 32 H 12.538063 13.792177 14.021421 13.024138 11.693001 33 H 9.516553 10.870031 11.436182 10.748357 9.379044 34 H 9.032229 10.317110 10.699750 9.870280 8.521683 35 H 11.301165 12.336019 12.256599 11.118099 9.964874 36 H 6.271394 7.347298 7.339191 6.243342 4.940209 37 H 2.888803 4.225215 5.278930 5.317580 4.327434 38 H 1.083855 2.130935 3.390950 3.881476 3.413479 39 H 2.149211 1.083947 2.161464 3.416302 3.881015 40 H 3.881875 3.416053 2.161970 1.084131 2.149133 41 H 3.402122 3.880240 3.400762 2.146192 1.083203 42 H 8.305351 9.458019 9.570875 8.549255 7.259793 43 H 7.677841 8.929906 9.290950 8.479484 7.152539 31 32 33 34 35 31 C 0.000000 32 H 15.384136 0.000000 33 H 12.856590 4.172058 0.000000 34 H 12.089495 5.300534 3.921938 0.000000 35 H 13.470072 6.239383 7.399551 4.269557 0.000000 36 H 8.659919 6.851476 5.457199 4.524087 5.862622 37 H 6.613474 10.726825 7.219424 7.073736 10.204460 38 H 4.586329 12.532343 9.242892 8.944673 11.573836 39 H 2.679917 14.670784 11.581677 11.127704 13.301502 40 H 2.681383 13.371047 11.379987 10.385727 11.240306 41 H 4.602179 10.956149 8.961001 7.973462 9.106144 42 H 10.896729 4.603694 3.842443 4.549415 6.150488 43 H 10.667913 5.145385 2.774385 4.544638 7.264128 36 37 38 39 40 36 H 0.000000 37 H 5.549301 0.000000 38 H 6.626137 2.215100 0.000000 39 H 8.347345 4.664499 2.451799 0.000000 40 H 6.566389 6.342641 4.965564 4.311499 0.000000 41 H 4.134011 4.814711 4.308456 4.964186 2.477399 42 H 2.688963 7.067806 8.478519 10.389367 8.886943 43 H 3.310092 6.007123 7.641893 9.750473 9.011515 41 42 43 41 H 0.000000 42 H 6.525047 0.000000 43 H 6.646170 1.781529 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): 0.3099569 0.0578092 0.0546221 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 2787.7185555359 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67606.chk" B after Tr= 0.000046 -0.000025 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= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2157. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1934 1872. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2157. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3233 1145. Error on total polarization charges = 0.01037 SCF Done: E(RB3LYP) = -1754.75193615 A.U. after 5 cycles NFock= 5 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 -0.000001058 -0.000000127 -0.000000320 2 9 -0.000000653 0.000002213 0.000000172 3 9 0.000001075 0.000000032 0.000000419 4 8 -0.000001035 0.000000105 -0.000000364 5 1 -0.000001081 0.000000578 -0.000000303 6 7 -0.000001273 -0.000000572 -0.000000624 7 7 -0.000000154 -0.000000579 -0.000000158 8 7 -0.000000546 -0.000000647 -0.000000348 9 7 0.000000241 -0.000000316 0.000000111 10 7 0.000001668 -0.000000587 0.000000495 11 6 -0.000000629 -0.000000520 -0.000000340 12 6 -0.000001191 -0.000000624 -0.000000526 13 6 -0.000000220 -0.000000695 -0.000000189 14 6 -0.000000353 -0.000000044 -0.000000050 15 6 0.000000049 0.000000565 0.000000181 16 6 -0.000000438 0.000001171 0.000000067 17 6 -0.000000207 0.000001624 0.000000282 18 6 0.000000374 0.000001514 0.000000390 19 6 0.000001004 0.000001728 0.000000651 20 6 0.000000720 0.000000394 0.000000438 21 6 0.000000052 -0.000000100 0.000000114 22 6 -0.000000138 -0.000000088 -0.000000145 23 6 -0.000000775 -0.000000206 -0.000000416 24 6 -0.000000078 -0.000000179 -0.000000180 25 6 0.000000286 -0.000000353 0.000000018 26 6 -0.000000039 -0.000000423 -0.000000160 27 6 0.000000309 -0.000000546 -0.000000007 28 6 0.000001006 -0.000000469 0.000000239 29 6 0.000001340 -0.000000331 0.000000386 30 6 0.000000976 -0.000000325 0.000000300 31 6 0.000001340 -0.000000494 0.000000493 32 1 -0.000000498 -0.000000459 -0.000000283 33 1 -0.000001585 -0.000000680 -0.000000735 34 1 -0.000000996 0.000001200 -0.000000133 35 1 0.000000652 0.000002218 0.000000656 36 1 0.000000624 -0.000000164 0.000000202 37 1 -0.000001154 -0.000000257 -0.000000524 38 1 -0.000000600 -0.000000457 -0.000000311 39 1 0.000000033 -0.000000589 -0.000000090 40 1 0.000001875 -0.000000324 0.000000643 41 1 0.000001234 -0.000000216 0.000000434 42 1 0.000000309 -0.000000869 -0.000000068 43 1 -0.000000467 -0.000001104 -0.000000415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002218 RMS 0.000000716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000382 RMS 0.000000046 Search for a local minimum. Step number 47 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 47 DE= -4.41D-11 DEPred=-1.40D-11 R= 3.16D+00 Trust test= 3.16D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00039 0.00285 0.00348 0.00646 0.00909 Eigenvalues --- 0.01189 0.01463 0.01506 0.01602 0.01734 Eigenvalues --- 0.01758 0.01796 0.01953 0.02001 0.02017 Eigenvalues --- 0.02019 0.02074 0.02083 0.02088 0.02128 Eigenvalues --- 0.02131 0.02150 0.02159 0.02167 0.02247 Eigenvalues --- 0.02314 0.02326 0.02412 0.02434 0.02441 Eigenvalues --- 0.02535 0.03864 0.04567 0.04732 0.05245 Eigenvalues --- 0.05471 0.06468 0.06635 0.07149 0.07486 Eigenvalues --- 0.07822 0.08260 0.09420 0.11745 0.12867 Eigenvalues --- 0.14322 0.15298 0.15817 0.15953 0.15986 Eigenvalues --- 0.16002 0.16005 0.16008 0.16056 0.16103 Eigenvalues --- 0.16280 0.17556 0.18773 0.19700 0.22028 Eigenvalues --- 0.22478 0.22918 0.23101 0.23233 0.23796 Eigenvalues --- 0.23969 0.24179 0.24344 0.24645 0.24964 Eigenvalues --- 0.25036 0.25075 0.25379 0.25762 0.26021 Eigenvalues --- 0.26644 0.28450 0.31181 0.33250 0.34162 Eigenvalues --- 0.34435 0.34657 0.34996 0.35043 0.35288 Eigenvalues --- 0.35386 0.35409 0.35486 0.35568 0.35713 Eigenvalues --- 0.35945 0.36030 0.36336 0.36569 0.38538 Eigenvalues --- 0.39246 0.39664 0.40409 0.41339 0.41921 Eigenvalues --- 0.42339 0.42562 0.44339 0.44864 0.44996 Eigenvalues --- 0.45545 0.45937 0.46137 0.46199 0.47788 Eigenvalues --- 0.48066 0.49330 0.50486 0.50633 0.51165 Eigenvalues --- 0.52128 0.52906 0.53596 0.54425 0.55728 Eigenvalues --- 0.58839 0.65649 1.25669 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.43538848D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.83219 0.16781 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000579 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 3.38087 -0.00000 0.00000 -0.00000 -0.00000 3.38087 R2 3.20039 -0.00000 0.00000 -0.00000 -0.00000 3.20038 R3 2.56536 0.00000 -0.00000 0.00000 0.00000 2.56536 R4 2.61858 0.00000 -0.00000 0.00000 0.00000 2.61858 R5 1.83168 -0.00000 0.00000 -0.00000 -0.00000 1.83168 R6 2.68140 -0.00000 0.00000 -0.00000 -0.00000 2.68140 R7 2.57928 0.00000 -0.00000 -0.00000 -0.00000 2.57928 R8 2.50307 0.00000 -0.00000 0.00000 0.00000 2.50307 R9 2.57742 -0.00000 -0.00000 -0.00000 -0.00000 2.57742 R10 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R11 2.55467 -0.00000 0.00000 -0.00000 -0.00000 2.55467 R12 2.73975 0.00000 -0.00000 0.00000 0.00000 2.73975 R13 2.54516 -0.00000 0.00000 0.00000 0.00000 2.54516 R14 2.53667 -0.00000 -0.00000 -0.00000 -0.00000 2.53667 R15 2.19940 -0.00000 -0.00000 -0.00000 -0.00000 2.19940 R16 2.04374 0.00000 -0.00000 0.00000 0.00000 2.04374 R17 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R18 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R19 2.05423 -0.00000 0.00000 -0.00000 -0.00000 2.05423 R20 2.06377 -0.00000 -0.00000 -0.00000 -0.00000 2.06377 R21 2.96833 -0.00000 -0.00000 -0.00000 -0.00000 2.96833 R22 2.80823 -0.00000 0.00000 -0.00000 -0.00000 2.80823 R23 2.64853 0.00000 -0.00000 0.00000 0.00000 2.64853 R24 2.64328 0.00000 -0.00000 0.00000 0.00000 2.64328 R25 2.62671 0.00000 0.00000 0.00000 0.00000 2.62671 R26 2.04579 0.00000 -0.00000 0.00000 0.00000 2.04579 R27 2.64253 0.00000 -0.00000 0.00000 0.00000 2.64253 R28 2.62392 0.00000 -0.00000 0.00000 0.00000 2.62392 R29 2.05900 0.00000 -0.00000 0.00000 0.00000 2.05900 R30 2.59118 0.00000 -0.00000 0.00000 0.00000 2.59118 R31 2.61195 -0.00000 -0.00000 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A4 1.78548 0.00000 0.00000 -0.00000 -0.00000 1.78548 A5 1.91153 0.00000 -0.00000 0.00000 0.00000 1.91153 A6 2.11329 0.00000 -0.00000 0.00000 0.00000 2.11329 A7 2.25807 -0.00000 0.00000 -0.00000 -0.00000 2.25807 A8 1.96369 -0.00000 -0.00000 -0.00000 -0.00000 1.96369 A9 2.01093 0.00000 -0.00000 0.00000 0.00000 2.01093 A10 2.15051 -0.00000 0.00000 -0.00000 -0.00000 2.15051 A11 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A12 1.92760 0.00000 -0.00000 0.00000 0.00000 1.92760 A13 2.21428 -0.00000 -0.00000 -0.00000 -0.00000 2.21428 A14 2.14131 -0.00000 0.00000 0.00000 0.00000 2.14131 A15 1.96616 -0.00000 0.00000 -0.00000 -0.00000 1.96616 A16 1.87670 0.00000 -0.00000 0.00000 0.00000 1.87670 A17 1.90434 -0.00000 0.00000 -0.00000 -0.00000 1.90434 A18 1.91813 0.00000 -0.00000 0.00000 0.00000 1.91813 A19 1.88410 0.00000 0.00000 0.00000 0.00000 1.88410 A20 1.91422 -0.00000 -0.00000 0.00000 0.00000 1.91422 A21 1.83070 -0.00000 -0.00000 0.00000 0.00000 1.83070 A22 1.95395 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13674 D77 -3.13168 -0.00000 0.00000 -0.00000 0.00000 -3.13167 D78 0.00126 0.00000 0.00000 -0.00000 0.00000 0.00126 D79 -3.09310 0.00000 0.00001 0.00000 0.00001 -3.09309 D80 0.04865 0.00000 0.00001 0.00000 0.00001 0.04866 D81 0.05764 0.00000 0.00001 -0.00000 0.00001 0.05765 D82 -3.08380 0.00000 0.00001 -0.00000 0.00001 -3.08379 D83 -3.13942 -0.00000 -0.00000 0.00000 0.00000 -3.13942 D84 0.00630 -0.00000 0.00000 -0.00000 0.00000 0.00630 D85 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13545 -0.00000 0.00000 -0.00000 0.00000 -3.13545 D87 3.13957 -0.00000 -0.00000 -0.00000 -0.00000 3.13957 D88 -0.00089 0.00000 0.00000 -0.00000 0.00000 -0.00089 D89 -0.00187 -0.00000 -0.00000 0.00000 -0.00000 -0.00187 D90 3.14086 0.00000 -0.00000 -0.00000 -0.00000 3.14086 D91 -0.00066 0.00000 -0.00000 -0.00000 -0.00000 -0.00066 D92 -3.14091 0.00000 0.00000 -0.00000 0.00000 -3.14091 D93 3.13689 0.00000 -0.00000 0.00000 -0.00000 3.13689 D94 -0.00335 0.00000 -0.00000 0.00000 -0.00000 -0.00335 D95 -0.00086 -0.00000 -0.00000 0.00000 -0.00000 -0.00086 D96 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D97 3.13939 -0.00000 -0.00000 0.00000 -0.00000 3.13939 D98 -0.00185 0.00000 -0.00000 0.00000 -0.00000 -0.00185 D99 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D100 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D101 -3.14095 -0.00000 -0.00000 -0.00000 -0.00000 -3.14095 D102 0.00016 -0.00000 -0.00000 -0.00000 -0.00000 0.00016 D103 0.00038 0.00000 0.00000 -0.00000 0.00000 0.00038 D104 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.14073 0.00000 0.00000 -0.00000 0.00000 -3.14073 D106 -0.00028 -0.00000 0.00000 -0.00000 0.00000 -0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.401497D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176885 5.333948 7.729716 2 9 0 -0.350501 7.448540 1.367920 3 9 0 2.902445 10.173573 4.808663 4 8 0 2.671185 5.922600 5.014289 5 1 0 1.722944 5.726716 4.969835 6 7 0 5.256293 6.050370 1.667022 7 7 0 4.960328 8.130612 2.527992 8 7 0 4.756944 7.180625 3.485285 9 7 0 1.853772 7.720684 8.754305 10 7 0 -0.051495 9.152088 15.999187 11 6 0 5.255751 7.400065 1.463880 12 6 0 4.935171 5.952816 2.948364 13 6 0 4.377390 7.547837 4.835492 14 6 0 2.858719 7.325539 5.114171 15 6 0 1.977445 8.111037 4.077985 16 6 0 1.169531 7.414287 3.169066 17 6 0 0.428364 8.136711 2.241236 18 6 0 0.421221 9.534902 2.220249 19 6 0 1.247323 10.222949 3.098961 20 6 0 2.010621 9.506266 3.984347 21 6 0 2.502941 7.840380 6.462026 22 6 0 2.170139 7.117726 7.592266 23 6 0 1.760351 5.492572 9.363582 24 6 0 1.630390 6.842629 9.744769 25 6 0 1.271556 7.317343 11.095023 26 6 0 1.088456 6.424432 12.164608 27 6 0 0.748310 6.891508 13.427579 28 6 0 0.585678 8.270614 13.641282 29 6 0 0.768278 9.172796 12.578612 30 6 0 1.107903 8.695539 11.320496 31 6 0 0.234199 8.756807 14.942434 32 1 0 5.485004 7.855720 0.510222 33 1 0 4.821773 5.044163 3.520428 34 1 0 1.137889 6.332766 3.132976 35 1 0 -0.268736 10.037057 1.542771 36 1 0 2.502323 8.917309 6.586355 37 1 0 1.621848 4.613966 9.977627 38 1 0 1.213024 5.356986 12.023953 39 1 0 0.609562 6.195980 14.247293 40 1 0 0.643121 10.236865 12.744246 41 1 0 1.249149 9.385954 10.497875 42 1 0 4.629144 8.596406 4.972608 43 1 0 4.942363 6.938319 5.543999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164609 0.000000 3 F 5.699206 5.463166 0.000000 4 O 2.822124 4.975449 4.262222 0.000000 5 H 2.824406 4.498628 4.603448 0.969282 0.000000 6 N 6.837563 5.786233 5.693093 4.231230 4.847462 7 N 6.528921 5.478676 3.689178 4.036975 4.714018 8 N 5.299255 5.535432 3.761414 2.875911 3.677349 9 N 2.617383 7.713078 4.762821 4.229537 4.279630 10 N 9.376994 14.733142 11.618822 11.769051 11.684537 11 C 7.280724 5.607283 4.941454 4.633388 5.250956 12 C 5.554499 5.716058 5.040583 3.065059 3.802087 13 C 4.256766 5.864033 3.011756 2.363154 3.221896 14 C 3.357440 4.934432 2.864707 1.418937 1.966482 15 C 4.592073 3.633551 2.375620 2.479354 2.558350 16 C 5.112934 2.357074 3.647592 2.808014 2.529215 17 C 6.405951 1.357532 4.106283 4.197899 3.863841 18 C 7.147348 2.382210 3.642013 5.090945 4.874113 19 C 6.797816 3.639628 2.380115 4.918218 4.893107 20 C 5.609248 4.081033 1.385693 3.786791 3.916497 21 C 2.827641 5.851973 2.887386 2.408761 2.702333 22 C 1.789078 6.723508 4.197966 2.885366 3.002005 23 C 1.693571 8.497772 6.630493 4.464403 4.400140 24 C 2.575890 8.629175 6.089208 4.930227 4.904469 25 C 4.009834 9.862292 7.094798 6.393715 6.344428 26 C 4.694901 10.940195 8.453197 7.340567 7.256317 27 C 6.077209 12.122419 9.470901 8.684450 8.593025 28 C 6.789886 12.336436 9.327583 9.180823 9.108171 29 C 6.342927 11.397559 8.119626 8.450078 8.407160 30 C 5.033559 10.135863 6.914400 7.064084 7.037263 31 C 8.216648 13.649941 10.574501 10.608473 10.528559 32 H 8.332111 5.912239 5.524369 5.651650 6.210789 33 H 4.979710 6.096454 5.626208 2.761938 3.488467 34 H 4.817381 2.564309 4.546799 2.461416 2.020801 35 H 8.147305 2.595704 4.554237 6.133786 5.855817 36 H 3.775402 6.126006 2.213252 3.386471 3.660663 37 H 2.424778 9.276424 7.698529 5.239118 5.130927 38 H 4.401140 10.971338 8.838216 7.182029 7.082181 39 H 6.758581 12.975704 10.496013 9.464322 9.355803 40 H 7.178895 11.755120 8.251184 9.081749 9.052565 41 H 4.994211 9.469347 5.976693 6.639783 6.646332 42 H 4.925327 6.253658 2.344317 3.314299 4.084254 43 H 3.872884 6.761240 3.894721 2.543722 3.487449 6 7 8 9 10 6 N 0.000000 7 N 2.270742 0.000000 8 N 2.198387 1.363910 0.000000 9 N 8.037206 6.970345 6.040086 0.000000 10 N 15.595006 14.409542 13.550110 7.626748 0.000000 11 C 1.364897 1.324125 2.093571 8.051494 15.572784 12 C 1.324566 2.218139 1.351873 6.806564 14.332695 13 C 3.613043 2.450307 1.449815 4.664292 12.116795 14 C 4.388309 3.428298 2.505499 3.796924 11.414429 15 C 4.561791 3.361615 2.990414 4.694213 12.137357 16 C 4.562679 3.910785 3.608895 5.635331 13.004724 17 C 5.290694 4.541031 4.604168 6.680189 13.803712 18 C 5.985478 4.761326 5.093272 6.930907 13.792358 19 C 5.960932 4.300033 4.660732 6.213858 13.009593 20 C 5.277083 3.565693 3.633175 5.095626 12.195661 21 C 5.811811 4.647538 3.791674 2.385433 9.960079 22 C 6.765509 5.870091 4.854153 1.346841 8.930320 23 C 8.471705 7.995274 6.810541 2.311802 7.791412 24 C 8.889591 8.051661 7.005049 1.342348 6.876052 25 C 10.313610 9.362823 8.371065 2.445530 5.400702 26 C 11.300889 10.524581 9.453056 3.727753 4.841859 27 C 12.623000 11.750637 10.723896 4.873302 3.516117 28 C 13.043275 11.944136 11.033213 5.078684 2.596672 29 C 12.204697 10.939580 10.127527 4.232287 3.517497 30 C 10.834926 9.616051 8.775021 2.844644 4.841776 31 C 14.449319 13.298376 12.417964 6.479932 1.163870 32 H 2.156335 2.102913 3.136371 9.009383 16.499740 33 H 2.153224 3.245041 2.137734 6.585306 14.012252 34 H 4.380642 4.267235 3.733703 5.834221 13.225074 35 H 6.814327 5.652283 6.098362 7.866183 14.485107 36 H 6.324834 4.809469 4.209040 2.559793 9.755948 37 H 9.183605 8.888719 7.652912 3.346940 7.723588 38 H 11.139785 10.578684 9.423050 4.085122 5.639529 39 H 13.411806 12.649664 11.575453 5.834869 3.499243 40 H 12.708776 11.289218 10.582651 4.869956 3.500553 41 H 10.255110 8.880753 8.145214 2.485705 5.657809 42 H 4.219303 2.510537 2.057401 4.771877 11.991772 43 H 3.989731 3.243175 2.081200 4.523002 11.796200 11 12 13 14 15 11 C 0.000000 12 C 2.097855 0.000000 13 C 3.487280 2.533073 0.000000 14 C 4.367601 3.299506 1.559949 0.000000 15 C 4.252801 3.831723 2.578905 1.570775 0.000000 16 C 4.427760 4.045325 3.617344 2.577725 1.401542 17 C 4.944754 5.057740 4.761486 3.849465 2.402906 18 C 5.338754 5.808376 5.141906 4.381491 2.810766 19 C 5.168139 5.644195 4.468679 3.879775 2.439619 20 C 4.617327 4.717336 3.187709 2.598335 1.398761 21 C 5.723050 4.671665 2.498950 1.486052 2.456227 22 C 6.867156 5.528855 3.557633 2.580365 3.657044 23 C 8.846561 7.172609 5.619307 4.756435 5.902629 24 C 9.056881 7.609497 5.669596 4.815021 5.817366 25 C 10.423030 9.036152 6.991499 6.187870 7.096974 26 C 11.524920 9.997939 8.111415 7.324922 8.308333 27 C 12.794754 11.323643 9.350131 8.588071 9.508571 28 C 13.071210 11.774071 9.614646 8.875331 9.665357 29 C 12.116817 10.976017 8.696096 7.968700 8.651594 30 C 10.771990 9.605368 7.352689 6.592474 7.317903 31 C 14.447427 13.184052 10.989901 10.272847 11.022349 32 H 1.081500 3.141321 4.475440 5.326801 5.009700 33 H 3.157214 1.079707 2.862735 3.405624 4.219809 34 H 4.569660 3.820705 3.856076 2.805706 2.181775 35 H 6.122083 6.762940 6.214879 5.467010 3.896433 36 H 6.010253 5.286014 2.908067 2.197288 2.686539 37 H 9.667031 7.885503 6.530097 5.704006 6.867440 38 H 11.490559 9.827293 8.153956 7.370793 8.444379 39 H 13.654762 12.101066 10.227709 9.473570 10.438073 40 H 12.512811 11.521027 9.150083 8.461840 9.022397 41 H 10.080163 9.075698 6.725113 5.985006 6.585652 42 H 3.759660 3.343618 1.087051 2.183930 2.840324 43 H 4.118105 2.776434 1.092102 2.162467 3.509302 16 17 18 19 20 16 C 0.000000 17 C 1.389998 0.000000 18 C 2.440743 1.398366 0.000000 19 C 2.810614 2.399745 1.388520 0.000000 20 C 2.397602 2.723537 2.374669 1.371192 0.000000 21 C 3.578145 4.712403 5.019724 4.308528 3.025962 22 C 4.544652 5.718884 6.144918 5.539296 4.329856 23 C 6.512609 7.713201 8.316303 7.866711 6.716290 24 C 6.616573 7.708600 8.082624 7.465927 6.357829 25 C 7.927206 8.931510 9.187069 8.507652 7.476584 26 C 9.050202 10.091626 10.440809 9.830561 8.790037 27 C 10.280457 11.259980 11.519494 10.864063 9.879525 28 C 10.523377 11.401917 11.491973 10.741970 9.839394 29 C 9.580862 10.394727 10.370499 9.549665 8.689995 30 C 8.251739 9.121788 9.164635 8.363376 7.435809 31 C 11.886522 12.717808 12.747329 11.976805 11.126412 32 H 5.087989 5.352100 5.602298 5.501208 5.183164 33 H 4.368045 5.522883 6.420441 6.306676 5.294163 34 H 1.082585 2.133740 3.405929 3.891871 3.399647 35 H 3.404757 2.141289 1.089577 2.180531 3.382085 36 H 3.963997 4.877571 4.875990 3.929585 2.712763 37 H 7.375832 8.584048 9.264666 8.883525 7.746300 38 H 9.090841 10.200201 10.686184 10.165346 9.082287 39 H 11.159075 12.163251 12.483335 11.870490 10.874237 40 H 9.996406 10.713075 10.549716 9.664201 8.896047 41 H 7.589812 8.390851 8.320260 7.446106 6.558991 42 H 4.076652 5.031726 5.114965 4.194390 2.942986 43 H 4.483426 5.720190 6.183063 5.515462 4.197854 21 22 23 24 25 21 C 0.000000 22 C 1.382183 0.000000 23 C 3.805611 2.438568 0.000000 24 C 3.540234 2.236129 1.408846 0.000000 25 C 4.822296 3.621685 2.562538 1.475568 0.000000 26 C 6.043602 4.749421 3.027466 2.514797 1.405286 27 C 7.245552 6.010295 4.415577 3.787288 2.428156 28 C 7.443300 6.358479 5.234127 4.279413 2.804031 29 C 6.495923 5.572448 4.986450 3.768765 2.428381 30 C 5.126613 4.185396 3.809751 2.487807 1.406074 31 C 8.826345 7.775566 6.641383 5.712194 4.236832 32 H 6.657094 7.854191 9.891385 10.057895 11.405305 33 H 4.674271 5.283057 6.611794 7.222314 8.668672 34 H 3.901133 4.644025 6.317739 6.649685 8.023805 35 H 6.058601 7.146117 9.270093 9.004655 10.050614 36 H 1.084082 2.088230 4.471280 3.878162 4.939916 37 H 4.852374 3.501341 1.080825 2.240811 2.946104 38 H 6.226248 4.863756 2.719471 2.752455 2.170101 39 H 8.179201 6.897420 5.066531 4.661864 3.410645 40 H 6.976271 6.213189 5.931729 4.635990 3.411521 41 H 4.499875 3.799427 4.087343 2.679742 2.153192 42 H 2.703827 3.885332 6.094622 5.902692 7.098828 43 H 2.758127 3.451494 5.177316 5.350213 6.665759 26 27 28 29 30 26 C 0.000000 27 C 1.388869 0.000000 28 C 2.416969 1.405009 0.000000 29 C 2.797753 2.434219 1.405896 0.000000 30 C 2.422980 2.797076 2.416470 1.387796 0.000000 31 C 3.726400 2.457324 1.432802 2.458850 3.726332 32 H 12.538059 13.792175 14.021421 13.024140 11.693003 33 H 9.516546 10.870024 11.436178 10.748355 9.379042 34 H 9.032232 10.317112 10.699751 9.870280 8.521682 35 H 11.301170 12.336025 12.256602 11.118099 9.964873 36 H 6.271393 7.347298 7.339192 6.243343 4.940211 37 H 2.888802 4.225214 5.278929 5.317579 4.327433 38 H 1.083855 2.130935 3.390950 3.881476 3.413479 39 H 2.149211 1.083947 2.161464 3.416303 3.881016 40 H 3.881875 3.416053 2.161970 1.084131 2.149133 41 H 3.402122 3.880240 3.400762 2.146192 1.083203 42 H 8.305348 9.458017 9.570875 8.549258 7.259796 43 H 7.677834 8.929899 9.290947 8.479485 7.152539 31 32 33 34 35 31 C 0.000000 32 H 15.384137 0.000000 33 H 12.856586 4.172058 0.000000 34 H 12.089497 5.300532 3.921941 0.000000 35 H 13.470076 6.239384 7.399554 4.269557 0.000000 36 H 8.659920 6.851477 5.457199 4.524087 5.862622 37 H 6.613472 10.726822 7.219419 7.073736 10.204461 38 H 4.586330 12.532337 9.242882 8.944677 11.573843 39 H 2.679917 14.670780 11.581668 11.127708 13.301510 40 H 2.681384 13.371052 11.379987 10.385726 11.240305 41 H 4.602180 10.956153 8.961002 7.973460 9.106140 42 H 10.896729 4.603694 3.842443 4.549414 6.150486 43 H 10.667910 5.145385 2.774384 4.544639 7.264127 36 37 38 39 40 36 H 0.000000 37 H 5.549300 0.000000 38 H 6.626135 2.215099 0.000000 39 H 8.347344 4.664498 2.451799 0.000000 40 H 6.566391 6.342640 4.965564 4.311499 0.000000 41 H 4.134013 4.814710 4.308456 4.964186 2.477399 42 H 2.688963 7.067806 8.478513 10.389363 8.886948 43 H 3.310091 6.007120 7.641883 9.750465 9.011517 41 42 43 41 H 0.000000 42 H 6.525054 0.000000 43 H 6.646174 1.781529 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): 0.3099569 0.0578092 0.0546221 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 2787.7185870122 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67606.chk" B after Tr= -0.000009 0.000005 -0.000003 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= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1083. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3260 1112. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1083. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 944 575. Error on total polarization charges = 0.01037 SCF Done: E(RB3LYP) = -1754.75193615 A.U. after 4 cycles NFock= 4 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 -0.000001021 -0.000000192 -0.000000427 2 9 -0.000000585 0.000002287 0.000000245 3 9 0.000001029 0.000000007 0.000000373 4 8 -0.000000999 0.000000079 -0.000000347 5 1 -0.000001104 0.000000580 -0.000000294 6 7 -0.000001267 -0.000000550 -0.000000545 7 7 -0.000000175 -0.000000561 -0.000000205 8 7 -0.000000527 -0.000000653 -0.000000302 9 7 0.000000242 -0.000000190 0.000000054 10 7 0.000001669 -0.000000588 0.000000484 11 6 -0.000000631 -0.000000506 -0.000000346 12 6 -0.000001213 -0.000000664 -0.000000608 13 6 -0.000000214 -0.000000724 -0.000000244 14 6 -0.000000285 -0.000000002 -0.000000133 15 6 -0.000000054 0.000000611 0.000000087 16 6 -0.000000465 0.000001204 0.000000058 17 6 -0.000000206 0.000001689 0.000000259 18 6 0.000000489 0.000001732 0.000000548 19 6 0.000000912 0.000001109 0.000000556 20 6 0.000000709 0.000000653 0.000000388 21 6 0.000000081 -0.000000078 -0.000000017 22 6 -0.000000183 -0.000000109 -0.000000068 23 6 -0.000000808 -0.000000233 -0.000000314 24 6 -0.000000079 -0.000000290 -0.000000074 25 6 0.000000275 -0.000000336 0.000000043 26 6 -0.000000060 -0.000000425 -0.000000130 27 6 0.000000300 -0.000000567 0.000000001 28 6 0.000001004 -0.000000460 0.000000256 29 6 0.000001350 -0.000000323 0.000000384 30 6 0.000000986 -0.000000311 0.000000308 31 6 0.000001340 -0.000000498 0.000000498 32 1 -0.000000496 -0.000000457 -0.000000273 33 1 -0.000001587 -0.000000686 -0.000000727 34 1 -0.000000984 0.000001202 -0.000000131 35 1 0.000000695 0.000002184 0.000000700 36 1 0.000000625 -0.000000090 0.000000211 37 1 -0.000001163 -0.000000298 -0.000000499 38 1 -0.000000606 -0.000000468 -0.000000308 39 1 0.000000025 -0.000000582 -0.000000095 40 1 0.000001881 -0.000000319 0.000000648 41 1 0.000001244 -0.000000206 0.000000424 42 1 0.000000303 -0.000000851 -0.000000049 43 1 -0.000000448 -0.000001121 -0.000000386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002287 RMS 0.000000714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000078 RMS 0.000000015 Search for a local minimum. Step number 48 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 48 DE= 1.77D-11 DEPred=-1.40D-12 R=-1.27D+01 Trust test=-1.27D+01 RLast= 1.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00036 0.00285 0.00349 0.00643 0.00912 Eigenvalues --- 0.01191 0.01462 0.01505 0.01601 0.01734 Eigenvalues --- 0.01758 0.01796 0.01954 0.02009 0.02017 Eigenvalues --- 0.02019 0.02073 0.02083 0.02088 0.02128 Eigenvalues --- 0.02131 0.02151 0.02160 0.02167 0.02247 Eigenvalues --- 0.02309 0.02323 0.02412 0.02437 0.02441 Eigenvalues --- 0.02535 0.03862 0.04577 0.04742 0.05247 Eigenvalues --- 0.05473 0.06472 0.06669 0.07158 0.07502 Eigenvalues --- 0.07832 0.08260 0.09425 0.11733 0.12857 Eigenvalues --- 0.14434 0.15363 0.15822 0.15953 0.15987 Eigenvalues --- 0.16002 0.16005 0.16008 0.16061 0.16106 Eigenvalues --- 0.16286 0.17559 0.18805 0.19811 0.22028 Eigenvalues --- 0.22482 0.22919 0.23102 0.23225 0.23796 Eigenvalues --- 0.23968 0.24186 0.24347 0.24649 0.24974 Eigenvalues --- 0.25038 0.25083 0.25399 0.25762 0.26048 Eigenvalues --- 0.26647 0.28450 0.31189 0.33247 0.34091 Eigenvalues --- 0.34444 0.34681 0.35035 0.35042 0.35293 Eigenvalues --- 0.35386 0.35409 0.35494 0.35574 0.35724 Eigenvalues --- 0.35941 0.36030 0.36377 0.36708 0.38526 Eigenvalues --- 0.39234 0.39670 0.40408 0.41344 0.41919 Eigenvalues --- 0.42367 0.42505 0.44367 0.44869 0.44996 Eigenvalues --- 0.45609 0.45933 0.46133 0.46223 0.47837 Eigenvalues --- 0.48075 0.49358 0.50520 0.50633 0.51194 Eigenvalues --- 0.52211 0.52892 0.53615 0.54412 0.55745 Eigenvalues --- 0.58837 0.65597 1.25692 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-3.28433508D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.57443731D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006354 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 3.38087 0.00000 0.00000 -0.00000 -0.00000 3.38087 R2 3.20038 0.00000 0.00000 0.00000 0.00000 3.20039 R3 2.56536 -0.00000 0.00000 0.00000 0.00000 2.56536 R4 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R5 1.83168 -0.00000 0.00000 -0.00000 -0.00000 1.83168 R6 2.68140 0.00000 0.00000 -0.00000 -0.00000 2.68140 R7 2.57928 0.00000 0.00000 -0.00000 -0.00000 2.57928 R8 2.50307 -0.00000 0.00000 0.00000 0.00000 2.50307 R9 2.57742 0.00000 0.00000 0.00000 0.00000 2.57742 R10 2.50223 -0.00000 0.00000 0.00000 0.00000 2.50223 R11 2.55467 0.00000 0.00000 -0.00000 -0.00000 2.55467 R12 2.73975 -0.00000 0.00000 0.00000 0.00000 2.73975 R13 2.54516 0.00000 0.00000 -0.00000 -0.00000 2.54516 R14 2.53667 0.00000 0.00000 0.00000 0.00000 2.53667 R15 2.19940 -0.00000 0.00000 -0.00000 -0.00000 2.19940 R16 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R17 2.04035 0.00000 0.00000 -0.00000 -0.00000 2.04035 R18 2.94788 0.00000 0.00000 -0.00000 -0.00000 2.94788 R19 2.05423 0.00000 0.00000 -0.00000 -0.00000 2.05423 R20 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 R21 2.96833 0.00000 0.00000 0.00000 0.00000 2.96833 R22 2.80823 0.00000 0.00000 -0.00000 -0.00000 2.80823 R23 2.64853 -0.00000 0.00000 -0.00000 -0.00000 2.64853 R24 2.64328 0.00000 0.00000 -0.00000 -0.00000 2.64328 R25 2.62671 -0.00000 0.00000 -0.00000 -0.00000 2.62671 R26 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R27 2.64253 -0.00000 0.00000 0.00000 0.00000 2.64253 R28 2.62392 -0.00000 0.00000 -0.00000 -0.00000 2.62392 R29 2.05900 -0.00000 0.00000 -0.00000 -0.00000 2.05900 R30 2.59118 -0.00000 0.00000 0.00000 0.00000 2.59118 R31 2.61195 0.00000 0.00000 0.00000 0.00000 2.61195 R32 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R33 2.66233 -0.00000 0.00000 0.00000 0.00000 2.66233 R34 2.04246 -0.00000 0.00000 0.00000 0.00000 2.04246 R35 2.78842 0.00000 0.00000 0.00000 0.00000 2.78842 R36 2.65561 -0.00000 0.00000 0.00000 0.00000 2.65561 R37 2.65709 0.00000 0.00000 0.00000 0.00000 2.65709 R38 2.62458 0.00000 0.00000 -0.00000 -0.00000 2.62458 R39 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R40 2.65508 0.00000 0.00000 0.00000 0.00000 2.65508 R41 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 R42 2.65676 0.00000 0.00000 0.00000 0.00000 2.65676 R43 2.70760 0.00000 0.00000 0.00000 0.00000 2.70760 R44 2.62255 0.00000 0.00000 -0.00000 -0.00000 2.62255 R45 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R46 2.04696 0.00000 0.00000 -0.00000 -0.00000 2.04696 A1 1.55060 0.00000 0.00000 0.00000 0.00000 1.55060 A2 1.90958 -0.00000 0.00000 -0.00000 -0.00000 1.90958 A3 1.78924 0.00000 0.00000 0.00000 0.00000 1.78924 A4 1.78548 -0.00000 0.00000 -0.00000 -0.00000 1.78548 A5 1.91153 0.00000 0.00000 0.00000 0.00000 1.91153 A6 2.11329 -0.00000 0.00000 -0.00000 -0.00000 2.11329 A7 2.25807 0.00000 0.00000 0.00000 0.00000 2.25807 A8 1.96369 0.00000 0.00000 0.00000 0.00000 1.96370 A9 2.01093 -0.00000 0.00000 0.00000 0.00000 2.01093 A10 2.15051 0.00000 0.00000 0.00000 0.00000 2.15051 A11 2.12173 0.00000 0.00000 -0.00000 -0.00000 2.12173 A12 1.92760 -0.00000 0.00000 -0.00000 -0.00000 1.92760 A13 2.21428 0.00000 0.00000 -0.00000 -0.00000 2.21428 A14 2.14131 0.00000 0.00000 0.00000 0.00000 2.14131 A15 1.96616 -0.00000 0.00000 -0.00000 -0.00000 1.96616 A16 1.87670 0.00000 0.00000 -0.00000 -0.00000 1.87670 A17 1.90434 0.00000 0.00000 0.00000 0.00000 1.90434 A18 1.91813 -0.00000 0.00000 -0.00000 -0.00000 1.91813 A19 1.88410 0.00000 0.00000 0.00000 0.00000 1.88410 A20 1.91422 -0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.83070 0.00000 0.00000 0.00000 0.00000 1.83070 A22 1.95395 -0.00000 0.00000 0.00000 0.00000 1.95395 A23 1.95492 -0.00000 0.00000 0.00000 0.00000 1.95492 A24 1.93595 0.00000 0.00000 -0.00000 -0.00000 1.93595 A25 1.92382 0.00000 0.00000 0.00000 0.00000 1.92382 A26 1.86581 0.00000 0.00000 -0.00000 -0.00000 1.86581 A27 2.09742 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A28 2.12900 0.00000 0.00000 -0.00000 -0.00000 2.12900 A29 2.05571 -0.00000 0.00000 0.00000 0.00000 2.05571 A30 2.07360 0.00000 0.00000 -0.00000 -0.00000 2.07360 A31 2.13543 -0.00000 0.00000 0.00000 0.00000 2.13543 A32 2.07303 -0.00000 0.00000 -0.00000 -0.00000 2.07303 A33 2.06221 0.00000 0.00000 -0.00000 -0.00000 2.06221 A34 2.08780 -0.00000 0.00000 0.00000 0.00000 2.08780 A35 2.13224 -0.00000 0.00000 0.00000 0.00000 2.13224 A36 2.07479 -0.00000 0.00000 -0.00000 -0.00000 2.07479 A37 2.06392 0.00000 0.00000 0.00000 0.00000 2.06392 A38 2.14344 -0.00000 0.00000 -0.00000 -0.00000 2.14344 A39 2.07239 0.00000 0.00000 0.00000 0.00000 2.07239 A40 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 A41 2.08367 -0.00000 0.00000 0.00000 0.00000 2.08367 A42 2.15481 -0.00000 0.00000 -0.00000 -0.00000 2.15481 A43 2.23723 0.00000 0.00000 0.00000 0.00000 2.23723 A44 2.03568 -0.00000 0.00000 0.00000 0.00000 2.03568 A45 2.01027 -0.00000 0.00000 -0.00000 -0.00000 2.01027 A46 1.96163 -0.00000 0.00000 -0.00000 -0.00000 1.96163 A47 2.19346 0.00000 0.00000 0.00000 0.00000 2.19346 A48 2.12706 0.00000 0.00000 -0.00000 -0.00000 2.12706 A49 1.95354 0.00000 0.00000 -0.00000 -0.00000 1.95354 A50 2.09841 -0.00000 0.00000 -0.00000 -0.00000 2.09841 A51 2.23121 0.00000 0.00000 0.00000 0.00000 2.23121 A52 1.99526 -0.00000 0.00000 -0.00000 -0.00000 1.99526 A53 2.10044 -0.00000 0.00000 -0.00000 -0.00000 2.10044 A54 2.18746 0.00000 0.00000 0.00000 0.00000 2.18746 A55 2.12204 0.00000 0.00000 0.00000 0.00000 2.12204 A56 2.08332 -0.00000 0.00000 -0.00000 -0.00000 2.08332 A57 2.07783 0.00000 0.00000 -0.00000 -0.00000 2.07782 A58 2.10639 0.00000 0.00000 0.00000 0.00000 2.10639 A59 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A60 2.06845 -0.00000 0.00000 -0.00000 -0.00000 2.06845 A61 2.09066 -0.00000 0.00000 0.00000 0.00000 2.09066 A62 2.09814 0.00000 0.00000 -0.00000 -0.00000 2.09814 A63 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A64 2.09426 -0.00000 0.00000 -0.00000 -0.00000 2.09426 A65 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A66 2.09500 0.00000 0.00000 0.00000 0.00000 2.09500 A67 2.09017 -0.00000 0.00000 0.00000 0.00000 2.09017 A68 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A69 2.09935 0.00000 0.00000 -0.00000 -0.00000 2.09935 A70 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A71 2.08035 -0.00000 0.00000 -0.00000 -0.00000 2.08035 A72 2.09577 -0.00000 0.00000 -0.00000 -0.00000 2.09577 A73 3.14192 0.00000 0.00000 -0.00000 -0.00000 3.14192 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00679 0.00000 0.00000 0.00000 0.00000 -0.00679 D2 3.08630 0.00000 0.00000 0.00000 0.00000 3.08631 D3 0.00167 -0.00000 0.00000 0.00000 0.00000 0.00167 D4 3.13767 -0.00000 0.00000 0.00001 0.00001 3.13768 D5 -2.91219 -0.00000 0.00000 0.00000 0.00000 -2.91218 D6 -0.81134 -0.00000 0.00000 0.00000 0.00000 -0.81134 D7 1.28426 -0.00000 0.00000 0.00000 0.00000 1.28426 D8 0.00207 0.00000 0.00000 0.00000 0.00000 0.00207 D9 3.13621 0.00000 0.00000 0.00000 0.00000 3.13621 D10 -0.00402 -0.00000 0.00000 -0.00000 -0.00000 -0.00402 D11 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D12 -0.00318 -0.00000 0.00000 -0.00000 -0.00000 -0.00318 D13 -3.12096 -0.00000 0.00000 0.00000 0.00000 -3.12096 D14 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D15 -3.13360 0.00000 0.00000 0.00000 0.00000 -3.13360 D16 0.00478 0.00000 0.00000 0.00000 0.00000 0.00478 D17 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 D18 3.11998 0.00000 0.00000 -0.00000 -0.00000 3.11998 D19 -0.02182 -0.00000 0.00000 -0.00000 -0.00000 -0.02182 D20 1.78885 -0.00000 0.00000 0.00000 0.00000 1.78885 D21 -0.32717 0.00000 0.00000 0.00000 0.00000 -0.32717 D22 -2.40219 -0.00000 0.00000 0.00000 0.00000 -2.40219 D23 -1.32371 -0.00000 0.00000 0.00001 0.00001 -1.32370 D24 2.84346 0.00000 0.00000 0.00001 0.00001 2.84347 D25 0.76844 0.00000 0.00000 0.00001 0.00001 0.76845 D26 0.01025 -0.00000 0.00000 -0.00000 -0.00000 0.01024 D27 -3.08495 -0.00000 0.00000 -0.00001 -0.00001 -3.08496 D28 -0.00915 0.00000 0.00000 0.00000 0.00000 -0.00914 D29 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D30 1.13020 0.00000 0.00000 0.00000 0.00000 1.13020 D31 -0.98254 0.00000 0.00000 0.00000 0.00000 -0.98254 D32 -3.04557 0.00000 0.00000 0.00000 0.00000 -3.04556 D33 -3.06074 0.00000 0.00000 0.00000 0.00000 -3.06074 D34 1.10970 0.00000 0.00000 0.00000 0.00000 1.10970 D35 -0.95332 0.00000 0.00000 0.00000 0.00000 -0.95332 D36 -0.97360 0.00000 0.00000 0.00000 0.00000 -0.97359 D37 -3.08634 0.00000 0.00000 0.00000 0.00000 -3.08634 D38 1.13382 -0.00000 0.00000 0.00000 0.00000 1.13383 D39 -0.03748 -0.00000 0.00000 0.00000 0.00000 -0.03748 D40 -3.12851 -0.00000 0.00000 0.00000 0.00000 -3.12851 D41 2.00090 0.00000 0.00000 0.00000 0.00000 2.00090 D42 -1.09013 0.00000 0.00000 0.00000 0.00000 -1.09013 D43 -2.18440 0.00000 0.00000 0.00000 0.00000 -2.18439 D44 1.00776 0.00000 0.00000 0.00000 0.00000 1.00776 D45 0.12719 -0.00000 0.00000 -0.00001 -0.00001 0.12718 D46 -3.01586 -0.00000 0.00000 -0.00000 -0.00000 -3.01587 D47 -1.90405 -0.00000 0.00000 -0.00001 -0.00001 -1.90405 D48 1.23609 -0.00000 0.00000 -0.00000 -0.00000 1.23609 D49 2.27350 -0.00000 0.00000 -0.00001 -0.00001 2.27349 D50 -0.86955 -0.00000 0.00000 -0.00000 -0.00000 -0.86956 D51 -3.11218 -0.00000 0.00000 -0.00000 -0.00000 -3.11218 D52 -0.02225 -0.00000 0.00000 -0.00000 -0.00000 -0.02225 D53 -0.01907 -0.00000 0.00000 -0.00000 -0.00000 -0.01907 D54 3.07087 -0.00000 0.00000 -0.00000 -0.00000 3.07087 D55 0.04817 -0.00000 0.00000 0.00000 0.00000 0.04817 D56 -3.13248 0.00000 0.00000 0.00000 0.00000 -3.13248 D57 -3.04401 -0.00000 0.00000 -0.00000 -0.00000 -3.04401 D58 0.05852 0.00000 0.00000 0.00000 0.00000 0.05852 D59 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D60 -0.04575 -0.00000 0.00000 -0.00000 -0.00000 -0.04575 D61 0.05075 -0.00000 0.00000 0.00000 0.00000 0.05075 D62 -3.13756 -0.00000 0.00000 0.00000 0.00000 -3.13756 D63 -3.11544 0.00000 0.00000 0.00000 0.00000 -3.11544 D64 0.07357 -0.00000 0.00000 0.00000 0.00000 0.07357 D65 0.07352 0.00000 0.00000 0.00000 0.00000 0.07352 D66 -3.02065 -0.00000 0.00000 0.00000 0.00000 -3.02065 D67 -0.03438 -0.00000 0.00000 -0.00000 -0.00000 -0.03438 D68 3.05751 0.00000 0.00000 0.00000 0.00000 3.05751 D69 3.07036 0.00000 0.00000 0.00000 0.00000 3.07036 D70 -0.03133 -0.00000 0.00000 -0.00000 -0.00000 -0.03133 D71 0.06493 -0.00000 0.00000 0.00000 0.00000 0.06494 D72 -3.12947 -0.00000 0.00000 0.00001 0.00001 -3.12946 D73 -3.07522 -0.00000 0.00000 0.00000 0.00000 -3.07522 D74 0.01356 -0.00000 0.00000 0.00000 0.00000 0.01357 D75 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00380 D76 3.13674 0.00000 0.00000 0.00000 0.00000 3.13674 D77 -3.13167 0.00000 0.00000 -0.00001 -0.00001 -3.13169 D78 0.00126 -0.00000 0.00000 -0.00001 -0.00001 0.00125 D79 -3.09309 -0.00000 0.00000 -0.00010 -0.00010 -3.09319 D80 0.04866 -0.00000 0.00000 -0.00010 -0.00010 0.04856 D81 0.05765 -0.00000 0.00000 -0.00010 -0.00010 0.05754 D82 -3.08379 -0.00000 0.00000 -0.00010 -0.00010 -3.08389 D83 -3.13942 0.00000 0.00000 -0.00000 -0.00000 -3.13942 D84 0.00630 -0.00000 0.00000 -0.00001 -0.00001 0.00629 D85 0.00201 0.00000 0.00000 -0.00000 -0.00000 0.00201 D86 -3.13545 -0.00000 0.00000 -0.00001 -0.00001 -3.13546 D87 3.13957 0.00000 0.00000 0.00000 0.00000 3.13957 D88 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D89 -0.00187 0.00000 0.00000 0.00000 0.00000 -0.00187 D90 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D91 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D92 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D93 3.13689 0.00000 0.00000 0.00001 0.00001 3.13690 D94 -0.00335 0.00000 0.00000 0.00001 0.00001 -0.00334 D95 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D96 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D99 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D100 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 0.00016 0.00000 0.00000 0.00000 0.00000 0.00017 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.14073 -0.00000 0.00000 -0.00000 -0.00000 -3.14073 D106 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000395 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-7.685101D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176923 5.333945 7.729725 2 9 0 -0.350517 7.448492 1.367946 3 9 0 2.902423 10.173572 4.808659 4 8 0 2.671217 5.922596 5.014296 5 1 0 1.722977 5.726701 4.969846 6 7 0 5.256293 6.050403 1.667004 7 7 0 4.960317 8.130640 2.527981 8 7 0 4.756948 7.180648 3.485274 9 7 0 1.853785 7.720679 8.754307 10 7 0 -0.051520 9.152102 15.999174 11 6 0 5.255738 7.400099 1.463866 12 6 0 4.935180 5.952843 2.948348 13 6 0 4.377400 7.547854 4.835484 14 6 0 2.858733 7.325537 5.114174 15 6 0 1.977443 8.111023 4.077992 16 6 0 1.169530 7.414261 3.169081 17 6 0 0.428347 8.136674 2.241255 18 6 0 0.421187 9.534865 2.220266 19 6 0 1.247287 10.222924 3.098969 20 6 0 2.010602 9.506253 3.984351 21 6 0 2.502956 7.840377 6.462029 22 6 0 2.170162 7.117721 7.592271 23 6 0 1.760380 5.492568 9.363589 24 6 0 1.630405 6.842625 9.744772 25 6 0 1.271560 7.317342 11.095023 26 6 0 1.088345 6.424425 12.164584 27 6 0 0.748191 6.891506 13.427551 28 6 0 0.585667 8.270621 13.641275 29 6 0 0.768380 9.172809 12.578630 30 6 0 1.108012 8.695547 11.320516 31 6 0 0.234180 8.756819 14.942424 32 1 0 5.484982 7.855758 0.510208 33 1 0 4.821794 5.044187 3.520410 34 1 0 1.137901 6.332740 3.132993 35 1 0 -0.268781 10.037011 1.542792 36 1 0 2.502329 8.917307 6.586357 37 1 0 1.621892 4.613961 9.977636 38 1 0 1.212821 5.356972 12.023912 39 1 0 0.609353 6.195973 14.247247 40 1 0 0.643307 10.236884 12.744280 41 1 0 1.249344 9.385966 10.497914 42 1 0 4.629142 8.596427 4.972599 43 1 0 4.942385 6.938343 5.543986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164600 0.000000 3 F 5.699208 5.463166 0.000000 4 O 2.822126 4.975449 4.262222 0.000000 5 H 2.824403 4.498625 4.603449 0.969282 0.000000 6 N 6.837574 5.786225 5.693085 4.231231 4.847460 7 N 6.528929 5.478683 3.689172 4.036979 4.714022 8 N 5.299265 5.535432 3.761410 2.875913 3.677349 9 N 2.617382 7.713064 4.762821 4.229537 4.279627 10 N 9.376997 14.733110 11.618813 11.769051 11.684532 11 C 7.280734 5.607284 4.941446 4.633392 5.250958 12 C 5.554510 5.716050 5.040576 3.065059 3.802084 13 C 4.256773 5.864033 3.011756 2.363154 3.221896 14 C 3.357441 4.934432 2.864708 1.418937 1.966482 15 C 4.592070 3.633551 2.375620 2.479355 2.558349 16 C 5.112927 2.357074 3.647592 2.808014 2.529213 17 C 6.405943 1.357532 4.106283 4.197899 3.863839 18 C 7.147341 2.382210 3.642013 5.090945 4.874112 19 C 6.797811 3.639628 2.380115 4.918218 4.893106 20 C 5.609246 4.081033 1.385692 3.786792 3.916496 21 C 2.827641 5.851971 2.887387 2.408761 2.702333 22 C 1.789077 6.723499 4.197967 2.885366 3.002003 23 C 1.693571 8.497755 6.630494 4.464404 4.400136 24 C 2.575891 8.629156 6.089208 4.930228 4.904464 25 C 4.009835 9.862269 7.094797 6.393715 6.344423 26 C 4.694904 10.940129 8.453202 7.340568 7.256296 27 C 6.077211 12.122354 9.470902 8.684451 8.593006 28 C 6.789889 12.336407 9.327577 9.180823 9.108166 29 C 6.342929 11.397571 8.119613 8.450078 8.407170 30 C 5.033560 10.135882 6.914388 7.064084 7.037275 31 C 8.216651 13.649910 10.574494 10.608473 10.528554 32 H 8.332120 5.912243 5.524360 5.651654 6.210792 33 H 4.979722 6.096440 5.626203 2.761934 3.488461 34 H 4.817375 2.564309 4.546799 2.461417 2.020799 35 H 8.147296 2.595705 4.554236 6.133786 5.855816 36 H 3.775402 6.126006 2.213253 3.386472 3.660664 37 H 2.424777 9.276407 7.698530 5.239118 5.130923 38 H 4.401144 10.971239 8.838228 7.182031 7.082147 39 H 6.758584 12.975613 10.496019 9.464323 9.355775 40 H 7.178896 11.755159 8.251163 9.081748 9.052583 41 H 4.994211 9.469407 5.976673 6.639783 6.646359 42 H 4.925333 6.253661 2.344317 3.314299 4.084253 43 H 3.872896 6.761240 3.894722 2.543721 3.487449 6 7 8 9 10 6 N 0.000000 7 N 2.270742 0.000000 8 N 2.198387 1.363910 0.000000 9 N 8.037211 6.970347 6.040091 0.000000 10 N 15.595016 14.409543 13.550118 7.626746 0.000000 11 C 1.364897 1.324125 2.093571 8.051496 15.572787 12 C 1.324566 2.218139 1.351873 6.806571 14.332707 13 C 3.613043 2.450306 1.449815 4.664298 12.116803 14 C 4.388307 3.428299 2.505499 3.796924 11.414427 15 C 4.561785 3.361615 2.990411 4.694207 12.137344 16 C 4.562672 3.910790 3.608895 5.635321 13.004705 17 C 5.290686 4.541035 4.604167 6.680177 13.803684 18 C 5.985467 4.761327 5.093270 6.930895 13.792327 19 C 5.960921 4.300031 4.660728 6.213849 13.009568 20 C 5.277074 3.565690 3.633171 5.095620 12.195644 21 C 5.811810 4.647537 3.791674 2.385433 9.960076 22 C 6.765513 5.870094 4.854158 1.346841 8.930319 23 C 8.471718 7.995283 6.810553 2.311802 7.791416 24 C 8.889602 8.051669 7.005059 1.342348 6.876053 25 C 10.313621 9.362830 8.371075 2.445530 5.400703 26 C 11.300924 10.524611 9.453092 3.727755 4.841859 27 C 12.623031 11.750663 10.723927 4.873303 3.516117 28 C 13.043285 11.944139 11.033222 5.078683 2.596672 29 C 12.204686 10.939560 10.127512 4.232284 3.517498 30 C 10.834913 9.616031 8.775003 2.844640 4.841776 31 C 14.449329 13.298378 12.417973 6.479931 1.163870 32 H 2.156335 2.102913 3.136371 9.009385 16.499741 33 H 2.153224 3.245041 2.137734 6.585315 14.012270 34 H 4.380638 4.267241 3.733704 5.834213 13.225057 35 H 6.814317 5.652284 6.098360 7.866170 14.485070 36 H 6.324831 4.809466 4.209038 2.559792 9.755942 37 H 9.183619 8.888727 7.652923 3.346940 7.723597 38 H 11.139842 10.578737 9.423109 4.085128 5.639528 39 H 13.411851 12.649704 11.575499 5.834871 3.499243 40 H 12.708749 11.289180 10.582618 4.869951 3.500554 41 H 10.255077 8.880709 8.145172 2.485698 5.657809 42 H 4.219303 2.510536 2.057401 4.771881 11.991777 43 H 3.989733 3.243174 2.081201 4.523015 11.796219 11 12 13 14 15 11 C 0.000000 12 C 2.097855 0.000000 13 C 3.487280 2.533073 0.000000 14 C 4.367601 3.299503 1.559949 0.000000 15 C 4.252798 3.831716 2.578905 1.570775 0.000000 16 C 4.427760 4.045317 3.617344 2.577725 1.401542 17 C 4.944753 5.057731 4.761486 3.849465 2.402906 18 C 5.338750 5.808366 5.141906 4.381491 2.810766 19 C 5.168132 5.644186 4.468679 3.879776 2.439618 20 C 4.617320 4.717328 3.187709 2.598335 1.398761 21 C 5.723049 4.671665 2.498951 1.486052 2.456226 22 C 6.867159 5.528860 3.557638 2.580365 3.657041 23 C 8.846572 7.172623 5.619317 4.756436 5.902623 24 C 9.056889 7.609509 5.669607 4.815022 5.817359 25 C 10.423038 9.036165 6.991509 6.187870 7.096966 26 C 11.524950 9.997977 8.111453 7.324927 8.308314 27 C 12.794781 11.323677 9.350164 8.588074 9.508551 28 C 13.071216 11.774084 9.614655 8.875329 9.665345 29 C 12.116801 10.976007 8.696080 7.968694 8.651593 30 C 10.771972 9.605355 7.352669 6.592468 7.317905 31 C 14.447432 13.184064 10.989909 10.272846 11.022337 32 H 1.081500 3.141321 4.475439 5.326802 5.009698 33 H 3.157214 1.079707 2.862735 3.405620 4.219801 34 H 4.569663 3.820699 3.856077 2.805706 2.181775 35 H 6.122079 6.762931 6.214879 5.467011 3.896433 36 H 6.010249 5.286011 2.908066 2.197288 2.686539 37 H 9.667042 7.885517 6.530106 5.704007 6.867435 38 H 11.490611 9.827354 8.154019 7.370805 8.444353 39 H 13.654803 12.101116 10.227758 9.473576 10.438047 40 H 12.512778 11.521001 9.150048 8.461830 9.022402 41 H 10.080124 9.075664 6.725065 5.984995 6.585667 42 H 3.759659 3.343619 1.087051 2.183930 2.840325 43 H 4.118105 2.776436 1.092102 2.162467 3.509302 16 17 18 19 20 16 C 0.000000 17 C 1.389998 0.000000 18 C 2.440743 1.398366 0.000000 19 C 2.810614 2.399744 1.388520 0.000000 20 C 2.397602 2.723538 2.374669 1.371192 0.000000 21 C 3.578143 4.712401 5.019722 4.308527 3.025961 22 C 4.544646 5.718877 6.144911 5.539291 4.329853 23 C 6.512599 7.713187 8.316290 7.866702 6.716285 24 C 6.616561 7.708584 8.082608 7.465916 6.357823 25 C 7.927191 8.931489 9.187048 8.507636 7.476574 26 C 9.050162 10.091573 10.440756 9.830525 8.790018 27 C 10.280419 11.259927 11.519442 10.864026 9.879505 28 C 10.523360 11.401892 11.491946 10.741948 9.839381 29 C 9.580867 10.394734 10.370503 9.549663 8.689990 30 C 8.251750 9.121801 9.164646 8.363380 7.435807 31 C 11.886503 12.717782 12.747300 11.976781 11.126396 32 H 5.087991 5.352102 5.602295 5.501201 5.183157 33 H 4.368034 5.522870 6.420429 6.306665 5.294155 34 H 1.082585 2.133739 3.405929 3.891870 3.399647 35 H 3.404757 2.141289 1.089577 2.180531 3.382085 36 H 3.963997 4.877571 4.875990 3.929585 2.712764 37 H 7.375821 8.584035 9.264653 8.883516 7.746295 38 H 9.090784 10.200123 10.686111 10.165298 9.082265 39 H 11.159022 12.163178 12.483264 11.870442 10.874211 40 H 9.996426 10.713104 10.549741 9.664212 8.896048 41 H 7.589847 8.390899 8.320305 7.446133 6.559000 42 H 4.076654 5.031728 5.114967 4.194392 2.942987 43 H 4.483426 5.720190 6.183064 5.515463 4.197854 21 22 23 24 25 21 C 0.000000 22 C 1.382183 0.000000 23 C 3.805612 2.438568 0.000000 24 C 3.540234 2.236130 1.408846 0.000000 25 C 4.822295 3.621685 2.562539 1.475569 0.000000 26 C 6.043606 4.749424 3.027468 2.514798 1.405286 27 C 7.245555 6.010297 4.415580 3.787289 2.428156 28 C 7.443298 6.358479 5.234131 4.279414 2.804031 29 C 6.495916 5.572445 4.986454 3.768765 2.428381 30 C 5.126606 4.185392 3.809754 2.487807 1.406074 31 C 8.826342 7.775566 6.641387 5.712195 4.236833 32 H 6.657093 7.854193 9.891395 10.057901 11.405311 33 H 4.674271 5.283063 6.611811 7.222329 8.668688 34 H 3.901131 4.644019 6.317729 6.649674 8.023791 35 H 6.058599 7.146110 9.270077 9.004637 10.050590 36 H 1.084082 2.088230 4.471280 3.878162 4.939914 37 H 4.852374 3.501340 1.080825 2.240813 2.946108 38 H 6.226259 4.863763 2.719472 2.752458 2.170101 39 H 8.179206 6.897423 5.066533 4.661865 3.410645 40 H 6.976261 6.213184 5.931733 4.635990 3.411521 41 H 4.499862 3.799421 4.087346 2.679741 2.153192 42 H 2.703826 3.885335 6.094631 5.902701 7.098837 43 H 2.758130 3.451503 5.177334 5.350232 6.665779 26 27 28 29 30 26 C 0.000000 27 C 1.388869 0.000000 28 C 2.416969 1.405009 0.000000 29 C 2.797753 2.434219 1.405896 0.000000 30 C 2.422979 2.797076 2.416470 1.387796 0.000000 31 C 3.726400 2.457324 1.432802 2.458850 3.726332 32 H 12.538086 13.792198 14.021424 13.024122 11.692984 33 H 9.516588 10.870064 11.436195 10.748350 9.379034 34 H 9.032192 10.317074 10.699735 9.870288 8.521695 35 H 11.301107 12.335961 12.256570 11.118105 9.964887 36 H 6.271397 7.347300 7.339187 6.243332 4.940199 37 H 2.888805 4.225219 5.278937 5.317588 4.327441 38 H 1.083854 2.130934 3.390949 3.881475 3.413478 39 H 2.149211 1.083947 2.161464 3.416302 3.881015 40 H 3.881874 3.416053 2.161970 1.084131 2.149133 41 H 3.402121 3.880240 3.400762 2.146192 1.083202 42 H 8.305388 9.458052 9.570882 8.549234 7.259768 43 H 7.677894 8.929953 9.290966 8.479467 7.152516 31 32 33 34 35 31 C 0.000000 32 H 15.384138 0.000000 33 H 12.856604 4.172058 0.000000 34 H 12.089480 5.300537 3.921929 0.000000 35 H 13.470041 6.239381 7.399542 4.269557 0.000000 36 H 8.659915 6.851473 5.457197 4.524088 5.862622 37 H 6.613481 10.726832 7.219435 7.073725 10.204446 38 H 4.586329 12.532385 9.242948 8.944617 11.573754 39 H 2.679917 14.670817 11.581723 11.127655 13.301423 40 H 2.681384 13.371017 11.379966 10.385750 11.240337 41 H 4.602179 10.956114 8.960971 7.973498 9.106194 42 H 10.896735 4.603693 3.842444 4.549416 6.150488 43 H 10.667928 5.145385 2.774388 4.544638 7.264128 36 37 38 39 40 36 H 0.000000 37 H 5.549300 0.000000 38 H 6.626147 2.215096 0.000000 39 H 8.347350 4.664501 2.451798 0.000000 40 H 6.566374 6.342650 4.965564 4.311499 0.000000 41 H 4.133993 4.814718 4.308457 4.964185 2.477398 42 H 2.688961 7.067813 8.478581 10.389416 8.886900 43 H 3.310092 6.007136 7.641978 9.750540 9.011475 41 42 43 41 H 0.000000 42 H 6.524991 0.000000 43 H 6.646113 1.781529 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): 0.3099566 0.0578092 0.0546222 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 2787.7188428810 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67606.chk" B after Tr= 0.000092 -0.000052 0.000029 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= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2875. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 1706 176. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2548. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2851 1269. Error on total polarization charges = 0.01037 SCF Done: E(RB3LYP) = -1754.75193615 A.U. after 6 cycles NFock= 6 Conv=0.18D-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 -0.000001051 -0.000000230 -0.000000364 2 9 -0.000000571 0.000002299 0.000000259 3 9 0.000001247 0.000000115 0.000000530 4 8 -0.000001009 0.000000070 -0.000000384 5 1 -0.000001111 0.000000571 -0.000000290 6 7 -0.000001265 -0.000000573 -0.000000589 7 7 -0.000000135 -0.000000680 -0.000000203 8 7 -0.000000615 -0.000000622 -0.000000237 9 7 0.000000274 -0.000000234 -0.000000050 10 7 0.000001656 -0.000000577 0.000000515 11 6 -0.000000637 -0.000000436 -0.000000375 12 6 -0.000001129 -0.000000608 -0.000000617 13 6 -0.000000291 -0.000000746 -0.000000230 14 6 -0.000000205 0.000000094 -0.000000117 15 6 0.000000037 0.000000472 0.000000257 16 6 -0.000000468 0.000001260 0.000000015 17 6 -0.000000247 0.000001679 0.000000186 18 6 0.000000553 0.000001667 0.000000552 19 6 0.000000933 0.000001250 0.000000569 20 6 0.000000393 0.000000516 0.000000200 21 6 0.000000034 -0.000000171 0.000000003 22 6 -0.000000176 0.000000050 -0.000000002 23 6 -0.000000750 -0.000000231 -0.000000417 24 6 -0.000000144 -0.000000268 -0.000000064 25 6 0.000000284 -0.000000325 0.000000071 26 6 -0.000000054 -0.000000436 -0.000000152 27 6 0.000000285 -0.000000404 0.000000061 28 6 0.000000991 -0.000000488 0.000000300 29 6 0.000001317 -0.000000371 0.000000468 30 6 0.000000984 -0.000000306 0.000000299 31 6 0.000001384 -0.000000555 0.000000331 32 1 -0.000000493 -0.000000468 -0.000000289 33 1 -0.000001603 -0.000000688 -0.000000695 34 1 -0.000000988 0.000001199 -0.000000104 35 1 0.000000654 0.000002161 0.000000691 36 1 0.000000638 -0.000000099 0.000000188 37 1 -0.000001165 -0.000000311 -0.000000482 38 1 -0.000000581 -0.000000488 -0.000000324 39 1 0.000000039 -0.000000575 -0.000000114 40 1 0.000001870 -0.000000332 0.000000635 41 1 0.000001231 -0.000000206 0.000000405 42 1 0.000000338 -0.000000855 -0.000000051 43 1 -0.000000456 -0.000001119 -0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002299 RMS 0.000000714 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 0.000000030 Search for a local minimum. Step number 49 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 49 DE= -2.09D-11 DEPred=-7.69D-12 R= 2.72D+00 Trust test= 2.72D+00 RLast= 2.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00035 0.00292 0.00347 0.00645 0.00911 Eigenvalues --- 0.01188 0.01463 0.01506 0.01603 0.01734 Eigenvalues --- 0.01758 0.01796 0.01954 0.02004 0.02017 Eigenvalues --- 0.02019 0.02074 0.02083 0.02088 0.02128 Eigenvalues --- 0.02131 0.02151 0.02160 0.02167 0.02247 Eigenvalues --- 0.02313 0.02325 0.02412 0.02435 0.02440 Eigenvalues --- 0.02536 0.03873 0.04574 0.04738 0.05247 Eigenvalues --- 0.05472 0.06469 0.06651 0.07155 0.07477 Eigenvalues --- 0.07839 0.08260 0.09422 0.11754 0.12867 Eigenvalues --- 0.14376 0.15338 0.15811 0.15952 0.15987 Eigenvalues --- 0.16002 0.16005 0.16008 0.16055 0.16104 Eigenvalues --- 0.16286 0.17553 0.18814 0.19752 0.22027 Eigenvalues --- 0.22482 0.22919 0.23096 0.23223 0.23798 Eigenvalues --- 0.23968 0.24186 0.24353 0.24648 0.24964 Eigenvalues --- 0.25040 0.25073 0.25391 0.25763 0.26054 Eigenvalues --- 0.26642 0.28443 0.31188 0.33242 0.34205 Eigenvalues --- 0.34441 0.34665 0.35018 0.35041 0.35289 Eigenvalues --- 0.35386 0.35409 0.35493 0.35570 0.35722 Eigenvalues --- 0.35945 0.36034 0.36341 0.36599 0.38537 Eigenvalues --- 0.39239 0.39665 0.40440 0.41324 0.41917 Eigenvalues --- 0.42301 0.42548 0.44327 0.44875 0.44999 Eigenvalues --- 0.45535 0.45926 0.46132 0.46190 0.47864 Eigenvalues --- 0.48063 0.49366 0.50503 0.50625 0.51186 Eigenvalues --- 0.52178 0.52907 0.53629 0.54416 0.55753 Eigenvalues --- 0.58848 0.65645 1.25694 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-9.55343524D-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: 0.52188 0.47812 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003031 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 3.38087 0.00000 0.00000 0.00000 0.00000 3.38087 R2 3.20039 -0.00000 -0.00000 -0.00000 -0.00000 3.20038 R3 2.56536 -0.00000 -0.00000 -0.00000 -0.00000 2.56536 R4 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R5 1.83168 0.00000 0.00000 0.00000 0.00000 1.83168 R6 2.68140 0.00000 0.00000 0.00000 0.00000 2.68140 R7 2.57928 0.00000 0.00000 0.00000 0.00000 2.57928 R8 2.50307 0.00000 -0.00000 -0.00000 -0.00000 2.50307 R9 2.57742 0.00000 -0.00000 0.00000 0.00000 2.57742 R10 2.50223 -0.00000 -0.00000 -0.00000 -0.00000 2.50223 R11 2.55467 0.00000 0.00000 0.00000 0.00000 2.55467 R12 2.73975 -0.00000 -0.00000 -0.00000 -0.00000 2.73975 R13 2.54516 -0.00000 0.00000 -0.00000 -0.00000 2.54516 R14 2.53667 0.00000 -0.00000 0.00000 -0.00000 2.53667 R15 2.19940 0.00000 0.00000 -0.00000 0.00000 2.19940 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R18 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R19 2.05423 0.00000 0.00000 0.00000 0.00000 2.05423 R20 2.06377 0.00000 -0.00000 0.00000 0.00000 2.06377 R21 2.96833 -0.00000 -0.00000 -0.00000 -0.00000 2.96833 R22 2.80823 -0.00000 0.00000 0.00000 0.00000 2.80823 R23 2.64853 0.00000 0.00000 0.00000 0.00000 2.64853 R24 2.64328 0.00000 0.00000 0.00000 0.00000 2.64328 R25 2.62671 0.00000 0.00000 -0.00000 -0.00000 2.62671 R26 2.04579 -0.00000 0.00000 0.00000 0.00000 2.04579 R27 2.64253 -0.00000 -0.00000 -0.00000 -0.00000 2.64253 R28 2.62392 0.00000 0.00000 -0.00000 0.00000 2.62392 R29 2.05900 0.00000 0.00000 -0.00000 0.00000 2.05900 R30 2.59118 0.00000 -0.00000 -0.00000 -0.00000 2.59118 R31 2.61195 -0.00000 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-5.648861D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176906 5.333946 7.729720 2 9 0 -0.350511 7.448517 1.367936 3 9 0 2.902435 10.173572 4.808661 4 8 0 2.671202 5.922598 5.014292 5 1 0 1.722962 5.726708 4.969842 6 7 0 5.256295 6.050386 1.667012 7 7 0 4.960320 8.130626 2.527985 8 7 0 4.756946 7.180636 3.485279 9 7 0 1.853779 7.720681 8.754306 10 7 0 -0.051510 9.152095 15.999180 11 6 0 5.255743 7.400081 1.463871 12 6 0 4.935178 5.952830 2.948356 13 6 0 4.377396 7.547845 4.835487 14 6 0 2.858727 7.325538 5.114172 15 6 0 1.977444 8.111030 4.077989 16 6 0 1.169529 7.414274 3.169075 17 6 0 0.428354 8.136693 2.241248 18 6 0 0.421202 9.534883 2.220260 19 6 0 1.247304 10.222937 3.098967 20 6 0 2.010611 9.506259 3.984350 21 6 0 2.502950 7.840379 6.462027 22 6 0 2.170152 7.117723 7.592268 23 6 0 1.760367 5.492570 9.363586 24 6 0 1.630398 6.842627 9.744770 25 6 0 1.271558 7.317343 11.095022 26 6 0 1.088398 6.424428 12.164595 27 6 0 0.748247 6.891507 13.427564 28 6 0 0.585671 8.270617 13.641278 29 6 0 0.768330 9.172803 12.578621 30 6 0 1.107959 8.695543 11.320506 31 6 0 0.234187 8.756813 14.942428 32 1 0 5.484990 7.855738 0.510213 33 1 0 4.821789 5.044175 3.520420 34 1 0 1.137895 6.332753 3.132986 35 1 0 -0.268762 10.037034 1.542786 36 1 0 2.502328 8.917308 6.586356 37 1 0 1.621872 4.613963 9.977632 38 1 0 1.212918 5.356979 12.023931 39 1 0 0.609452 6.195977 14.247268 40 1 0 0.643217 10.236875 12.744263 41 1 0 1.249250 9.385960 10.497895 42 1 0 4.629144 8.596416 4.972603 43 1 0 4.942375 6.938331 5.543991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164604 0.000000 3 F 5.699207 5.463166 0.000000 4 O 2.822125 4.975449 4.262222 0.000000 5 H 2.824404 4.498627 4.603449 0.969282 0.000000 6 N 6.837569 5.786232 5.693090 4.231231 4.847462 7 N 6.528925 5.478678 3.689174 4.036975 4.714019 8 N 5.299260 5.535433 3.761411 2.875912 3.677349 9 N 2.617382 7.713069 4.762822 4.229538 4.279628 10 N 9.376996 14.733122 11.618818 11.769051 11.684534 11 C 7.280729 5.607284 4.941450 4.633389 5.250957 12 C 5.554505 5.716058 5.040580 3.065060 3.802087 13 C 4.256770 5.864033 3.011756 2.363154 3.221896 14 C 3.357441 4.934432 2.864707 1.418937 1.966482 15 C 4.592071 3.633551 2.375620 2.479354 2.558350 16 C 5.112930 2.357074 3.647592 2.808014 2.529215 17 C 6.405946 1.357532 4.106283 4.197899 3.863840 18 C 7.147343 2.382210 3.642013 5.090945 4.874113 19 C 6.797813 3.639628 2.380115 4.918218 4.893107 20 C 5.609247 4.081033 1.385693 3.786792 3.916497 21 C 2.827641 5.851971 2.887387 2.408761 2.702333 22 C 1.789078 6.723502 4.197967 2.885366 3.002004 23 C 1.693571 8.497762 6.630494 4.464404 4.400137 24 C 2.575891 8.629163 6.089208 4.930228 4.904466 25 C 4.009834 9.862278 7.094798 6.393715 6.344424 26 C 4.694903 10.940158 8.453199 7.340568 7.256305 27 C 6.077210 12.122383 9.470902 8.684451 8.593014 28 C 6.789888 12.336418 9.327580 9.180823 9.108167 29 C 6.342928 11.397562 8.119620 8.450078 8.407164 30 C 5.033559 10.135870 6.914394 7.064084 7.037269 31 C 8.216650 13.649922 10.574498 10.608474 10.528555 32 H 8.332115 5.912240 5.524364 5.651651 6.210790 33 H 4.979718 6.096452 5.626206 2.761938 3.488467 34 H 4.817377 2.564309 4.546799 2.461417 2.020800 35 H 8.147299 2.595704 4.554237 6.133786 5.855817 36 H 3.775402 6.126005 2.213252 3.386471 3.660663 37 H 2.424777 9.276414 7.698530 5.239119 5.130924 38 H 4.401142 10.971284 8.838222 7.182031 7.082163 39 H 6.758583 12.975654 10.496016 9.464323 9.355788 40 H 7.178896 11.755138 8.251173 9.081749 9.052573 41 H 4.994211 9.469376 5.976683 6.639783 6.646345 42 H 4.925330 6.253660 2.344317 3.314299 4.084254 43 H 3.872891 6.761241 3.894721 2.543722 3.487449 6 7 8 9 10 6 N 0.000000 7 N 2.270742 0.000000 8 N 2.198387 1.363910 0.000000 9 N 8.037209 6.970346 6.040089 0.000000 10 N 15.595012 14.409543 13.550115 7.626747 0.000000 11 C 1.364897 1.324125 2.093571 8.051495 15.572786 12 C 1.324566 2.218139 1.351874 6.806568 14.332702 13 C 3.613043 2.450307 1.449815 4.664296 12.116800 14 C 4.388309 3.428298 2.505499 3.796924 11.414428 15 C 4.561789 3.361614 2.990413 4.694209 12.137349 16 C 4.562678 3.910787 3.608896 5.635325 13.004712 17 C 5.290693 4.541032 4.604168 6.680181 13.803695 18 C 5.985476 4.761326 5.093273 6.930898 13.792338 19 C 5.960929 4.300032 4.660731 6.213851 13.009577 20 C 5.277080 3.565691 3.633174 5.095622 12.195651 21 C 5.811811 4.647537 3.791674 2.385433 9.960077 22 C 6.765512 5.870092 4.854156 1.346841 8.930319 23 C 8.471712 7.995279 6.810547 2.311802 7.791414 24 C 8.889597 8.051665 7.005055 1.342348 6.876052 25 C 10.313616 9.362827 8.371070 2.445530 5.400702 26 C 11.300908 10.524597 9.453075 3.727754 4.841859 27 C 12.623017 11.750651 10.723913 4.873302 3.516117 28 C 13.043281 11.944138 11.033219 5.078683 2.596672 29 C 12.204692 10.939570 10.127520 4.232285 3.517498 30 C 10.834919 9.616041 8.775012 2.844642 4.841776 31 C 14.449325 13.298378 12.417969 6.479931 1.163870 32 H 2.156335 2.102913 3.136371 9.009384 16.499741 33 H 2.153224 3.245041 2.137734 6.585312 14.012262 34 H 4.380642 4.267237 3.733704 5.834216 13.225064 35 H 6.814326 5.652283 6.098363 7.866174 14.485083 36 H 6.324833 4.809467 4.209039 2.559793 9.755945 37 H 9.183613 8.888723 7.652918 3.346940 7.723593 38 H 11.139815 10.578712 9.423081 4.085125 5.639529 39 H 13.411830 12.649685 11.575478 5.834870 3.499243 40 H 12.708763 11.289199 10.582635 4.869954 3.500553 41 H 10.255093 8.880730 8.145193 2.485701 5.657809 42 H 4.219303 2.510537 2.057401 4.771880 11.991776 43 H 3.989731 3.243175 2.081200 4.523010 11.796211 11 12 13 14 15 11 C 0.000000 12 C 2.097855 0.000000 13 C 3.487280 2.533073 0.000000 14 C 4.367601 3.299506 1.559949 0.000000 15 C 4.252800 3.831722 2.578905 1.570775 0.000000 16 C 4.427760 4.045324 3.617344 2.577725 1.401542 17 C 4.944754 5.057739 4.761487 3.849465 2.402906 18 C 5.338753 5.808374 5.141907 4.381491 2.810766 19 C 5.168136 5.644193 4.468679 3.879776 2.439619 20 C 4.617324 4.717334 3.187710 2.598335 1.398761 21 C 5.723049 4.671666 2.498951 1.486052 2.456226 22 C 6.867157 5.528858 3.557636 2.580365 3.657041 23 C 8.846567 7.172617 5.619313 4.756436 5.902625 24 C 9.056885 7.609504 5.669602 4.815021 5.817361 25 C 10.423034 9.036160 6.991505 6.187870 7.096969 26 C 11.524936 9.997959 8.111436 7.324925 8.308322 27 C 12.794769 11.323662 9.350149 8.588073 9.508560 28 C 13.071214 11.774079 9.614651 8.875330 9.665350 29 C 12.116809 10.976012 8.696089 7.968697 8.651592 30 C 10.771981 9.605362 7.352679 6.592471 7.317903 31 C 14.447430 13.184059 10.989906 10.272846 11.022342 32 H 1.081500 3.141321 4.475440 5.326801 5.009698 33 H 3.157214 1.079707 2.862735 3.405624 4.219808 34 H 4.569662 3.820706 3.856077 2.805706 2.181775 35 H 6.122083 6.762939 6.214880 5.467010 3.896433 36 H 6.010251 5.286013 2.908066 2.197288 2.686538 37 H 9.667037 7.885511 6.530102 5.704006 6.867437 38 H 11.490586 9.827326 8.153990 7.370799 8.444365 39 H 13.654784 12.101093 10.227735 9.473573 10.438059 40 H 12.512795 11.521014 9.150066 8.461835 9.022399 41 H 10.080143 9.075681 6.725089 5.985000 6.585659 42 H 3.759660 3.343618 1.087051 2.183930 2.840325 43 H 4.118105 2.776434 1.092102 2.162467 3.509302 16 17 18 19 20 16 C 0.000000 17 C 1.389998 0.000000 18 C 2.440743 1.398366 0.000000 19 C 2.810614 2.399745 1.388520 0.000000 20 C 2.397602 2.723537 2.374669 1.371192 0.000000 21 C 3.578143 4.712401 5.019722 4.308527 3.025961 22 C 4.544648 5.718879 6.144913 5.539292 4.329854 23 C 6.512603 7.713192 8.316295 7.866705 6.716286 24 C 6.616566 7.708590 8.082614 7.465920 6.357825 25 C 7.927196 8.931497 9.187055 8.507642 7.476578 26 C 9.050180 10.091596 10.440779 9.830540 8.790026 27 C 10.280436 11.259950 11.519464 10.864042 9.879513 28 C 10.523366 11.401901 11.491956 10.741956 9.839386 29 C 9.580863 10.394728 10.370498 9.549661 8.689991 30 C 8.251743 9.121792 9.164638 8.363376 7.435807 31 C 11.886510 12.717792 12.747310 11.976790 11.126402 32 H 5.087989 5.352101 5.602297 5.501205 5.183161 33 H 4.368044 5.522881 6.420439 6.306674 5.294162 34 H 1.082585 2.133739 3.405929 3.891871 3.399647 35 H 3.404757 2.141289 1.089577 2.180531 3.382085 36 H 3.963996 4.877570 4.875989 3.929584 2.712763 37 H 7.375825 8.584040 9.264657 8.883520 7.746297 38 H 9.090810 10.200159 10.686144 10.165319 9.082275 39 H 11.159046 12.163211 12.483295 11.870463 10.874222 40 H 9.996414 10.713088 10.549726 9.664205 8.896046 41 H 7.589829 8.390873 8.320281 7.446118 6.558994 42 H 4.076654 5.031727 5.114967 4.194392 2.942987 43 H 4.483427 5.720190 6.183064 5.515463 4.197854 21 22 23 24 25 21 C 0.000000 22 C 1.382183 0.000000 23 C 3.805611 2.438568 0.000000 24 C 3.540234 2.236130 1.408846 0.000000 25 C 4.822296 3.621685 2.562538 1.475568 0.000000 26 C 6.043604 4.749423 3.027467 2.514797 1.405286 27 C 7.245553 6.010296 4.415578 3.787288 2.428156 28 C 7.443299 6.358479 5.234129 4.279414 2.804031 29 C 6.495920 5.572447 4.986452 3.768765 2.428381 30 C 5.126609 4.185394 3.809752 2.487807 1.406074 31 C 8.826343 7.775566 6.641385 5.712195 4.236832 32 H 6.657093 7.854192 9.891390 10.057898 11.405309 33 H 4.674272 5.283061 6.611804 7.222323 8.668681 34 H 3.901131 4.644021 6.317733 6.649678 8.023796 35 H 6.058599 7.146112 9.270083 9.004643 10.050598 36 H 1.084082 2.088230 4.471280 3.878163 4.939915 37 H 4.852374 3.501341 1.080825 2.240812 2.946106 38 H 6.226254 4.863759 2.719471 2.752456 2.170101 39 H 8.179204 6.897422 5.066532 4.661864 3.410645 40 H 6.976266 6.213186 5.931731 4.635990 3.411521 41 H 4.499868 3.799424 4.087345 2.679741 2.153192 42 H 2.703827 3.885334 6.094627 5.902697 7.098833 43 H 2.758129 3.451499 5.177326 5.350224 6.665770 26 27 28 29 30 26 C 0.000000 27 C 1.388869 0.000000 28 C 2.416969 1.405009 0.000000 29 C 2.797753 2.434219 1.405896 0.000000 30 C 2.422980 2.797076 2.416470 1.387796 0.000000 31 C 3.726400 2.457324 1.432802 2.458850 3.726332 32 H 12.538073 13.792187 14.021423 13.024131 11.692994 33 H 9.516568 10.870045 11.436188 10.748353 9.379039 34 H 9.032210 10.317091 10.699741 9.870282 8.521687 35 H 11.301134 12.335988 12.256582 11.118098 9.964877 36 H 6.271395 7.347299 7.339190 6.243338 4.940205 37 H 2.888804 4.225217 5.278933 5.317584 4.327437 38 H 1.083855 2.130934 3.390949 3.881476 3.413479 39 H 2.149211 1.083947 2.161464 3.416302 3.881015 40 H 3.881874 3.416053 2.161970 1.084131 2.149133 41 H 3.402122 3.880240 3.400762 2.146192 1.083202 42 H 8.305370 9.458036 9.570880 8.549246 7.259782 43 H 7.677866 8.929928 9.290958 8.479477 7.152528 31 32 33 34 35 31 C 0.000000 32 H 15.384138 0.000000 33 H 12.856596 4.172058 0.000000 34 H 12.089486 5.300534 3.921940 0.000000 35 H 13.470054 6.239384 7.399553 4.269557 0.000000 36 H 8.659918 6.851475 5.457199 4.524087 5.862621 37 H 6.613477 10.726827 7.219428 7.073730 10.204451 38 H 4.586329 12.532363 9.242917 8.944645 11.573794 39 H 2.679917 14.670800 11.581697 11.127679 13.301461 40 H 2.681384 13.371034 11.379977 10.385736 11.240317 41 H 4.602179 10.956133 8.960987 7.973478 9.106165 42 H 10.896733 4.603694 3.842443 4.549416 6.150488 43 H 10.667921 5.145386 2.774384 4.544639 7.264128 36 37 38 39 40 36 H 0.000000 37 H 5.549300 0.000000 38 H 6.626142 2.215097 0.000000 39 H 8.347347 4.664499 2.451799 0.000000 40 H 6.566382 6.342645 4.965564 4.311499 0.000000 41 H 4.134003 4.814714 4.308456 4.964185 2.477398 42 H 2.688962 7.067810 8.478549 10.389391 8.886924 43 H 3.310091 6.007129 7.641934 9.750505 9.011496 41 42 43 41 H 0.000000 42 H 6.525022 0.000000 43 H 6.646143 1.781529 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): 0.3099566 0.0578092 0.0546222 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 2787.7186969015 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67606.chk" B after Tr= -0.000045 0.000025 -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= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3258. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 2465 2037. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3258. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1966 1850. Error on total polarization charges = 0.01037 SCF Done: E(RB3LYP) = -1754.75193615 A.U. after 5 cycles NFock= 5 Conv=0.32D-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 -0.000001029 -0.000000160 -0.000000417 2 9 -0.000000618 0.000002253 0.000000215 3 9 0.000001055 0.000000014 0.000000393 4 8 -0.000001017 0.000000095 -0.000000355 5 1 -0.000001099 0.000000576 -0.000000302 6 7 -0.000001272 -0.000000555 -0.000000578 7 7 -0.000000164 -0.000000566 -0.000000177 8 7 -0.000000537 -0.000000644 -0.000000330 9 7 0.000000247 -0.000000206 0.000000046 10 7 0.000001657 -0.000000574 0.000000517 11 6 -0.000000627 -0.000000524 -0.000000338 12 6 -0.000001197 -0.000000651 -0.000000579 13 6 -0.000000222 -0.000000702 -0.000000223 14 6 -0.000000312 -0.000000015 -0.000000098 15 6 -0.000000018 0.000000629 0.000000111 16 6 -0.000000443 0.000001177 0.000000077 17 6 -0.000000201 0.000001683 0.000000262 18 6 0.000000491 0.000001704 0.000000514 19 6 0.000000938 0.000001228 0.000000592 20 6 0.000000679 0.000000575 0.000000389 21 6 0.000000074 -0.000000089 0.000000022 22 6 -0.000000164 -0.000000103 -0.000000095 23 6 -0.000000788 -0.000000249 -0.000000350 24 6 -0.000000085 -0.000000248 -0.000000089 25 6 0.000000274 -0.000000330 0.000000036 26 6 -0.000000062 -0.000000439 -0.000000109 27 6 0.000000287 -0.000000484 0.000000017 28 6 0.000000993 -0.000000452 0.000000291 29 6 0.000001340 -0.000000366 0.000000443 30 6 0.000000980 -0.000000290 0.000000315 31 6 0.000001376 -0.000000546 0.000000359 32 1 -0.000000498 -0.000000459 -0.000000276 33 1 -0.000001586 -0.000000682 -0.000000730 34 1 -0.000000989 0.000001199 -0.000000130 35 1 0.000000672 0.000002191 0.000000683 36 1 0.000000624 -0.000000119 0.000000209 37 1 -0.000001166 -0.000000296 -0.000000494 38 1 -0.000000599 -0.000000473 -0.000000318 39 1 0.000000032 -0.000000584 -0.000000107 40 1 0.000001880 -0.000000328 0.000000634 41 1 0.000001240 -0.000000209 0.000000420 42 1 0.000000305 -0.000000862 -0.000000058 43 1 -0.000000453 -0.000001117 -0.000000393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002253 RMS 0.000000713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000055 RMS 0.000000009 Search for a local minimum. Step number 50 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 50 DE= 3.18D-12 DEPred=-5.65D-12 R=-5.64D-01 Trust test=-5.64D-01 RLast= 9.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00033 0.00293 0.00349 0.00642 0.00912 Eigenvalues --- 0.01187 0.01463 0.01505 0.01603 0.01734 Eigenvalues --- 0.01759 0.01797 0.01954 0.02010 0.02017 Eigenvalues --- 0.02019 0.02075 0.02083 0.02088 0.02128 Eigenvalues --- 0.02131 0.02151 0.02160 0.02167 0.02247 Eigenvalues --- 0.02311 0.02324 0.02412 0.02437 0.02441 Eigenvalues --- 0.02536 0.03873 0.04581 0.04742 0.05249 Eigenvalues --- 0.05474 0.06471 0.06672 0.07160 0.07493 Eigenvalues --- 0.07843 0.08260 0.09427 0.11802 0.12871 Eigenvalues --- 0.14452 0.15380 0.15816 0.15951 0.15987 Eigenvalues --- 0.16002 0.16005 0.16008 0.16059 0.16105 Eigenvalues --- 0.16291 0.17560 0.18839 0.19810 0.22027 Eigenvalues --- 0.22488 0.22922 0.23104 0.23225 0.23797 Eigenvalues --- 0.23970 0.24190 0.24358 0.24649 0.24972 Eigenvalues --- 0.25040 0.25076 0.25403 0.25763 0.26050 Eigenvalues --- 0.26647 0.28443 0.31196 0.33245 0.34143 Eigenvalues --- 0.34448 0.34682 0.35041 0.35044 0.35292 Eigenvalues --- 0.35386 0.35410 0.35497 0.35574 0.35728 Eigenvalues --- 0.35940 0.36033 0.36373 0.36674 0.38537 Eigenvalues --- 0.39225 0.39679 0.40475 0.41317 0.41919 Eigenvalues --- 0.42377 0.42561 0.44337 0.44870 0.45000 Eigenvalues --- 0.45581 0.45929 0.46135 0.46198 0.47865 Eigenvalues --- 0.48051 0.49355 0.50516 0.50630 0.51190 Eigenvalues --- 0.52266 0.52898 0.53641 0.54431 0.55789 Eigenvalues --- 0.58840 0.65611 1.25727 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-8.77103156D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64862 0.35138 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001067 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 3.38087 0.00000 -0.00000 0.00000 -0.00000 3.38087 R2 3.20038 -0.00000 0.00000 -0.00000 -0.00000 3.20038 R3 2.56536 0.00000 0.00000 -0.00000 0.00000 2.56536 R4 2.61858 -0.00000 -0.00000 0.00000 0.00000 2.61858 R5 1.83168 -0.00000 -0.00000 -0.00000 -0.00000 1.83168 R6 2.68140 0.00000 -0.00000 0.00000 -0.00000 2.68140 R7 2.57928 0.00000 -0.00000 0.00000 -0.00000 2.57928 R8 2.50307 -0.00000 0.00000 -0.00000 0.00000 2.50307 R9 2.57742 0.00000 -0.00000 -0.00000 -0.00000 2.57742 R10 2.50223 -0.00000 0.00000 -0.00000 0.00000 2.50223 R11 2.55467 0.00000 -0.00000 0.00000 -0.00000 2.55467 R12 2.73975 -0.00000 0.00000 -0.00000 0.00000 2.73975 R13 2.54516 -0.00000 0.00000 -0.00000 -0.00000 2.54516 R14 2.53667 -0.00000 0.00000 -0.00000 0.00000 2.53667 R15 2.19940 0.00000 -0.00000 0.00000 0.00000 2.19940 R16 2.04374 -0.00000 -0.00000 0.00000 -0.00000 2.04374 R17 2.04035 -0.00000 -0.00000 0.00000 -0.00000 2.04035 R18 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R19 2.05423 -0.00000 -0.00000 0.00000 -0.00000 2.05423 R20 2.06377 -0.00000 -0.00000 0.00000 0.00000 2.06377 R21 2.96833 -0.00000 0.00000 -0.00000 0.00000 2.96833 R22 2.80823 -0.00000 -0.00000 -0.00000 -0.00000 2.80823 R23 2.64853 -0.00000 -0.00000 0.00000 -0.00000 2.64853 R24 2.64328 -0.00000 -0.00000 0.00000 -0.00000 2.64328 R25 2.62671 0.00000 0.00000 -0.00000 -0.00000 2.62671 R26 2.04579 0.00000 -0.00000 0.00000 0.00000 2.04579 R27 2.64253 0.00000 0.00000 0.00000 0.00000 2.64253 R28 2.62392 0.00000 -0.00000 0.00000 0.00000 2.62392 R29 2.05900 0.00000 -0.00000 0.00000 0.00000 2.05900 R30 2.59118 0.00000 0.00000 0.00000 0.00000 2.59118 R31 2.61195 -0.00000 0.00000 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1.78924 A4 1.78548 -0.00000 -0.00000 0.00000 -0.00000 1.78548 A5 1.91153 0.00000 0.00000 -0.00000 -0.00000 1.91153 A6 2.11329 -0.00000 -0.00000 0.00000 -0.00000 2.11329 A7 2.25807 0.00000 0.00000 -0.00000 0.00000 2.25807 A8 1.96369 0.00000 0.00000 0.00000 0.00000 1.96370 A9 2.01093 0.00000 0.00000 -0.00000 0.00000 2.01093 A10 2.15051 0.00000 0.00000 -0.00000 0.00000 2.15051 A11 2.12173 -0.00000 -0.00000 0.00000 -0.00000 2.12173 A12 1.92760 -0.00000 -0.00000 0.00000 0.00000 1.92760 A13 2.21428 0.00000 -0.00000 0.00000 -0.00000 2.21428 A14 2.14131 0.00000 0.00000 -0.00000 0.00000 2.14131 A15 1.96616 -0.00000 -0.00000 -0.00000 -0.00000 1.96616 A16 1.87670 -0.00000 -0.00000 0.00000 -0.00000 1.87670 A17 1.90434 0.00000 0.00000 -0.00000 0.00000 1.90434 A18 1.91813 0.00000 -0.00000 0.00000 0.00000 1.91813 A19 1.88410 0.00000 0.00000 -0.00000 0.00000 1.88410 A20 1.91422 -0.00000 0.00000 -0.00000 0.00000 1.91422 A21 1.83070 0.00000 0.00000 -0.00000 0.00000 1.83070 A22 1.95395 -0.00000 0.00000 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3.13674 D77 -3.13168 0.00000 -0.00000 -0.00000 -0.00000 -3.13168 D78 0.00126 -0.00000 -0.00000 0.00000 -0.00000 0.00126 D79 -3.09314 -0.00000 -0.00002 -0.00000 -0.00002 -3.09316 D80 0.04861 -0.00000 -0.00002 -0.00000 -0.00002 0.04859 D81 0.05759 -0.00000 -0.00002 -0.00000 -0.00002 0.05758 D82 -3.08384 -0.00000 -0.00002 -0.00000 -0.00002 -3.08386 D83 -3.13942 0.00000 -0.00000 0.00000 0.00000 -3.13942 D84 0.00629 -0.00000 -0.00000 0.00000 -0.00000 0.00629 D85 0.00201 0.00000 -0.00000 0.00000 -0.00000 0.00201 D86 -3.13545 -0.00000 -0.00000 0.00000 -0.00000 -3.13546 D87 3.13957 0.00000 0.00000 -0.00000 0.00000 3.13957 D88 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D89 -0.00187 0.00000 0.00000 -0.00000 0.00000 -0.00187 D90 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D91 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D92 -3.14091 -0.00000 -0.00000 -0.00000 -0.00000 -3.14091 D93 3.13690 -0.00000 0.00000 -0.00000 0.00000 3.13690 D94 -0.00335 0.00000 0.00000 -0.00000 0.00000 -0.00335 D95 -0.00086 0.00000 0.00000 -0.00000 0.00000 -0.00086 D96 3.14109 0.00000 -0.00000 -0.00000 -0.00000 3.14109 D97 3.13939 0.00000 0.00000 -0.00000 0.00000 3.13939 D98 -0.00185 0.00000 0.00000 -0.00000 0.00000 -0.00185 D99 0.00100 0.00000 -0.00000 0.00000 -0.00000 0.00100 D100 -3.14107 0.00000 0.00000 -0.00000 -0.00000 -3.14107 D101 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D102 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D103 0.00038 -0.00000 -0.00000 0.00000 -0.00000 0.00038 D104 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D105 -3.14073 -0.00000 -0.00000 0.00000 -0.00000 -3.14073 D106 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.150902D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176913 5.333946 7.729722 2 9 0 -0.350514 7.448509 1.367940 3 9 0 2.902432 10.173572 4.808660 4 8 0 2.671208 5.922598 5.014293 5 1 0 1.722968 5.726705 4.969843 6 7 0 5.256295 6.050391 1.667010 7 7 0 4.960318 8.130630 2.527983 8 7 0 4.756947 7.180640 3.485277 9 7 0 1.853781 7.720681 8.754306 10 7 0 -0.051514 9.152097 15.999177 11 6 0 5.255741 7.400086 1.463869 12 6 0 4.935180 5.952834 2.948354 13 6 0 4.377398 7.547848 4.835486 14 6 0 2.858730 7.325538 5.114173 15 6 0 1.977444 8.111028 4.077991 16 6 0 1.169529 7.414270 3.169078 17 6 0 0.428351 8.136687 2.241252 18 6 0 0.421196 9.534878 2.220263 19 6 0 1.247298 10.222933 3.098969 20 6 0 2.010608 9.506257 3.984351 21 6 0 2.502953 7.840378 6.462028 22 6 0 2.170155 7.117723 7.592269 23 6 0 1.760372 5.492569 9.363587 24 6 0 1.630400 6.842626 9.744770 25 6 0 1.271558 7.317342 11.095022 26 6 0 1.088379 6.424427 12.164591 27 6 0 0.748227 6.891506 13.427559 28 6 0 0.585669 8.270618 13.641277 29 6 0 0.768348 9.172805 12.578624 30 6 0 1.107977 8.695544 11.320509 31 6 0 0.234184 8.756815 14.942426 32 1 0 5.484985 7.855744 0.510210 33 1 0 4.821793 5.044179 3.520417 34 1 0 1.137897 6.332749 3.132989 35 1 0 -0.268770 10.037027 1.542790 36 1 0 2.502329 8.917307 6.586356 37 1 0 1.621880 4.613963 9.977633 38 1 0 1.212884 5.356976 12.023924 39 1 0 0.609417 6.195975 14.247260 40 1 0 0.643248 10.236878 12.744269 41 1 0 1.249283 9.385962 10.497901 42 1 0 4.629144 8.596420 4.972601 43 1 0 4.942379 6.938335 5.543989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164602 0.000000 3 F 5.699207 5.463166 0.000000 4 O 2.822125 4.975449 4.262222 0.000000 5 H 2.824404 4.498626 4.603449 0.969282 0.000000 6 N 6.837570 5.786232 5.693089 4.231231 4.847462 7 N 6.528926 5.478679 3.689173 4.036976 4.714019 8 N 5.299261 5.535433 3.761411 2.875912 3.677349 9 N 2.617382 7.713066 4.762821 4.229537 4.279627 10 N 9.376996 14.733116 11.618816 11.769051 11.684533 11 C 7.280730 5.607284 4.941449 4.633389 5.250957 12 C 5.554507 5.716058 5.040579 3.065060 3.802087 13 C 4.256771 5.864034 3.011756 2.363154 3.221896 14 C 3.357441 4.934432 2.864707 1.418937 1.966482 15 C 4.592071 3.633551 2.375620 2.479354 2.558350 16 C 5.112929 2.357074 3.647592 2.808014 2.529214 17 C 6.405945 1.357532 4.106283 4.197899 3.863840 18 C 7.147342 2.382210 3.642013 5.090945 4.874112 19 C 6.797812 3.639628 2.380115 4.918218 4.893107 20 C 5.609246 4.081033 1.385693 3.786792 3.916496 21 C 2.827641 5.851971 2.887387 2.408761 2.702333 22 C 1.789078 6.723501 4.197967 2.885366 3.002003 23 C 1.693571 8.497759 6.630494 4.464404 4.400136 24 C 2.575891 8.629160 6.089208 4.930228 4.904465 25 C 4.009834 9.862274 7.094797 6.393715 6.344424 26 C 4.694903 10.940147 8.453200 7.340568 7.256301 27 C 6.077211 12.122372 9.470902 8.684451 8.593011 28 C 6.789888 12.336413 9.327579 9.180823 9.108166 29 C 6.342928 11.397564 8.119617 8.450078 8.407166 30 C 5.033559 10.135873 6.914392 7.064084 7.037271 31 C 8.216650 13.649916 10.574496 10.608473 10.528554 32 H 8.332116 5.912241 5.524363 5.651651 6.210790 33 H 4.979719 6.096451 5.626206 2.761938 3.488466 34 H 4.817376 2.564309 4.546799 2.461417 2.020799 35 H 8.147298 2.595704 4.554237 6.133786 5.855816 36 H 3.775402 6.126005 2.213252 3.386471 3.660663 37 H 2.424777 9.276411 7.698530 5.239119 5.130924 38 H 4.401143 10.971268 8.838224 7.182031 7.082157 39 H 6.758583 12.975638 10.496017 9.464323 9.355783 40 H 7.178896 11.755144 8.251170 9.081749 9.052576 41 H 4.994212 9.469386 5.976680 6.639784 6.646350 42 H 4.925331 6.253660 2.344317 3.314299 4.084254 43 H 3.872892 6.761241 3.894721 2.543722 3.487449 6 7 8 9 10 6 N 0.000000 7 N 2.270742 0.000000 8 N 2.198387 1.363910 0.000000 9 N 8.037209 6.970347 6.040090 0.000000 10 N 15.595014 14.409544 13.550116 7.626747 0.000000 11 C 1.364897 1.324125 2.093571 8.051496 15.572787 12 C 1.324566 2.218139 1.351874 6.806569 14.332704 13 C 3.613043 2.450307 1.449815 4.664297 12.116802 14 C 4.388308 3.428298 2.505499 3.796924 11.414428 15 C 4.561789 3.361614 2.990413 4.694208 12.137347 16 C 4.562678 3.910787 3.608896 5.635323 13.004708 17 C 5.290693 4.541033 4.604168 6.680179 13.803690 18 C 5.985475 4.761326 5.093272 6.930896 13.792333 19 C 5.960929 4.300032 4.660731 6.213850 13.009573 20 C 5.277079 3.565691 3.633173 5.095621 12.195648 21 C 5.811811 4.647537 3.791674 2.385433 9.960077 22 C 6.765512 5.870093 4.854157 1.346841 8.930319 23 C 8.471714 7.995280 6.810549 2.311802 7.791415 24 C 8.889599 8.051666 7.005056 1.342348 6.876052 25 C 10.313618 9.362828 8.371072 2.445530 5.400702 26 C 11.300913 10.524602 9.453081 3.727755 4.841859 27 C 12.623022 11.750656 10.723918 4.873302 3.516117 28 C 13.043283 11.944139 11.033220 5.078683 2.596672 29 C 12.204690 10.939567 10.127517 4.232285 3.517498 30 C 10.834917 9.616038 8.775009 2.844641 4.841776 31 C 14.449326 13.298378 12.417971 6.479931 1.163870 32 H 2.156335 2.102913 3.136371 9.009384 16.499741 33 H 2.153224 3.245041 2.137734 6.585313 14.012265 34 H 4.380642 4.267237 3.733705 5.834214 13.225061 35 H 6.814325 5.652284 6.098363 7.866171 14.485077 36 H 6.324832 4.809466 4.209039 2.559792 9.755944 37 H 9.183614 8.888724 7.652920 3.346940 7.723594 38 H 11.139824 10.578720 9.423091 4.085126 5.639529 39 H 13.411837 12.649692 11.575485 5.834871 3.499243 40 H 12.708758 11.289193 10.582629 4.869953 3.500553 41 H 10.255088 8.880723 8.145186 2.485700 5.657809 42 H 4.219303 2.510537 2.057401 4.771881 11.991777 43 H 3.989732 3.243175 2.081200 4.523012 11.796214 11 12 13 14 15 11 C 0.000000 12 C 2.097855 0.000000 13 C 3.487280 2.533073 0.000000 14 C 4.367601 3.299505 1.559949 0.000000 15 C 4.252799 3.831721 2.578905 1.570775 0.000000 16 C 4.427760 4.045324 3.617344 2.577725 1.401542 17 C 4.944754 5.057739 4.761487 3.849465 2.402906 18 C 5.338753 5.808374 5.141907 4.381491 2.810766 19 C 5.168136 5.644193 4.468680 3.879776 2.439619 20 C 4.617323 4.717333 3.187710 2.598335 1.398761 21 C 5.723049 4.671666 2.498951 1.486052 2.456226 22 C 6.867158 5.528859 3.557637 2.580365 3.657041 23 C 8.846568 7.172619 5.619314 4.756436 5.902624 24 C 9.056886 7.609506 5.669604 4.815021 5.817360 25 C 10.423035 9.036162 6.991507 6.187870 7.096967 26 C 11.524941 9.997965 8.111442 7.324925 8.308318 27 C 12.794773 11.323667 9.350154 8.588073 9.508556 28 C 13.071215 11.774080 9.614653 8.875330 9.665347 29 C 12.116807 10.976011 8.696086 7.968696 8.651592 30 C 10.771978 9.605360 7.352676 6.592470 7.317903 31 C 14.447431 13.184061 10.989908 10.272846 11.022339 32 H 1.081500 3.141321 4.475440 5.326801 5.009698 33 H 3.157214 1.079707 2.862735 3.405624 4.219807 34 H 4.569662 3.820705 3.856077 2.805706 2.181775 35 H 6.122083 6.762938 6.214880 5.467010 3.896433 36 H 6.010250 5.286013 2.908066 2.197288 2.686538 37 H 9.667038 7.885513 6.530103 5.704006 6.867436 38 H 11.490595 9.827335 8.154000 7.370801 8.444360 39 H 13.654791 12.101101 10.227743 9.473574 10.438054 40 H 12.512789 11.521010 9.150060 8.461833 9.022399 41 H 10.080136 9.075675 6.725081 5.984998 6.585661 42 H 3.759660 3.343618 1.087051 2.183930 2.840325 43 H 4.118106 2.776434 1.092102 2.162467 3.509302 16 17 18 19 20 16 C 0.000000 17 C 1.389998 0.000000 18 C 2.440743 1.398366 0.000000 19 C 2.810614 2.399745 1.388520 0.000000 20 C 2.397602 2.723537 2.374669 1.371192 0.000000 21 C 3.578143 4.712401 5.019721 4.308527 3.025961 22 C 4.544647 5.718877 6.144912 5.539291 4.329853 23 C 6.512601 7.713190 8.316292 7.866704 6.716285 24 C 6.616564 7.708587 8.082611 7.465917 6.357824 25 C 7.927193 8.931493 9.187052 8.507639 7.476576 26 C 9.050173 10.091587 10.440770 9.830534 8.790023 27 C 10.280429 11.259941 11.519455 10.864035 9.879510 28 C 10.523363 11.401897 11.491951 10.741952 9.839383 29 C 9.580863 10.394729 10.370498 9.549661 8.689990 30 C 8.251745 9.121795 9.164640 8.363376 7.435806 31 C 11.886506 12.717787 12.747305 11.976786 11.126399 32 H 5.087990 5.352101 5.602297 5.501205 5.183160 33 H 4.368043 5.522880 6.420438 6.306673 5.294161 34 H 1.082585 2.133739 3.405929 3.891871 3.399647 35 H 3.404757 2.141289 1.089577 2.180531 3.382085 36 H 3.963996 4.877569 4.875989 3.929584 2.712762 37 H 7.375823 8.584038 9.264655 8.883518 7.746295 38 H 9.090800 10.200145 10.686131 10.165311 9.082270 39 H 11.159037 12.163198 12.483283 11.870454 10.874218 40 H 9.996418 10.713092 10.549730 9.664206 8.896046 41 H 7.589834 8.390881 8.320288 7.446122 6.558996 42 H 4.076654 5.031728 5.114967 4.194392 2.942987 43 H 4.483427 5.720190 6.183064 5.515463 4.197854 21 22 23 24 25 21 C 0.000000 22 C 1.382183 0.000000 23 C 3.805611 2.438568 0.000000 24 C 3.540234 2.236130 1.408846 0.000000 25 C 4.822296 3.621685 2.562539 1.475568 0.000000 26 C 6.043605 4.749423 3.027467 2.514798 1.405286 27 C 7.245554 6.010297 4.415579 3.787288 2.428156 28 C 7.443299 6.358479 5.234130 4.279414 2.804031 29 C 6.495919 5.572446 4.986453 3.768765 2.428381 30 C 5.126608 4.185393 3.809753 2.487807 1.406074 31 C 8.826343 7.775566 6.641386 5.712195 4.236832 32 H 6.657093 7.854192 9.891391 10.057899 11.405310 33 H 4.674272 5.283062 6.611806 7.222325 8.668684 34 H 3.901131 4.644020 6.317731 6.649676 8.023793 35 H 6.058598 7.146110 9.270080 9.004639 10.050594 36 H 1.084082 2.088230 4.471280 3.878163 4.939915 37 H 4.852374 3.501341 1.080825 2.240812 2.946107 38 H 6.226255 4.863760 2.719471 2.752457 2.170101 39 H 8.179204 6.897422 5.066532 4.661864 3.410645 40 H 6.976264 6.213185 5.931732 4.635990 3.411521 41 H 4.499866 3.799423 4.087345 2.679741 2.153192 42 H 2.703827 3.885335 6.094628 5.902699 7.098835 43 H 2.758129 3.451500 5.177329 5.350227 6.665773 26 27 28 29 30 26 C 0.000000 27 C 1.388869 0.000000 28 C 2.416969 1.405009 0.000000 29 C 2.797753 2.434219 1.405896 0.000000 30 C 2.422980 2.797076 2.416470 1.387796 0.000000 31 C 3.726400 2.457324 1.432802 2.458850 3.726332 32 H 12.538078 13.792191 14.021424 13.024129 11.692991 33 H 9.516575 10.870051 11.436190 10.748352 9.379037 34 H 9.032203 10.317084 10.699738 9.870284 8.521689 35 H 11.301123 12.335977 12.256576 11.118099 9.964879 36 H 6.271396 7.347299 7.339189 6.243336 4.940203 37 H 2.888804 4.225218 5.278934 5.317585 4.327438 38 H 1.083854 2.130934 3.390949 3.881476 3.413479 39 H 2.149211 1.083947 2.161464 3.416302 3.881015 40 H 3.881874 3.416053 2.161970 1.084131 2.149133 41 H 3.402121 3.880240 3.400762 2.146192 1.083202 42 H 8.305377 9.458042 9.570881 8.549242 7.259778 43 H 7.677876 8.929937 9.290961 8.479474 7.152524 31 32 33 34 35 31 C 0.000000 32 H 15.384138 0.000000 33 H 12.856598 4.172058 0.000000 34 H 12.089483 5.300534 3.921939 0.000000 35 H 13.470047 6.239384 7.399552 4.269557 0.000000 36 H 8.659917 6.851475 5.457199 4.524087 5.862620 37 H 6.613478 10.726828 7.219430 7.073728 10.204448 38 H 4.586329 12.532370 9.242927 8.944634 11.573779 39 H 2.679917 14.670806 11.581706 11.127669 13.301446 40 H 2.681384 13.371029 11.379973 10.385740 11.240322 41 H 4.602179 10.956127 8.960982 7.973484 9.106174 42 H 10.896734 4.603694 3.842443 4.549416 6.150488 43 H 10.667924 5.145386 2.774385 4.544639 7.264128 36 37 38 39 40 36 H 0.000000 37 H 5.549300 0.000000 38 H 6.626144 2.215097 0.000000 39 H 8.347348 4.664500 2.451798 0.000000 40 H 6.566379 6.342647 4.965564 4.311499 0.000000 41 H 4.133999 4.814716 4.308457 4.964185 2.477398 42 H 2.688962 7.067811 8.478560 10.389400 8.886916 43 H 3.310091 6.007131 7.641949 9.750517 9.011489 41 42 43 41 H 0.000000 42 H 6.525012 0.000000 43 H 6.646133 1.781529 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): 0.3099566 0.0578092 0.0546222 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 2787.7187557214 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67606.chk" B after Tr= 0.000015 -0.000009 0.000005 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= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1480. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2928 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3485 2669. Error on total polarization charges = 0.01037 SCF Done: E(RB3LYP) = -1754.75193615 A.U. after 2 cycles NFock= 2 Conv=0.91D-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 -0.000001050 -0.000000136 -0.000000344 2 9 -0.000000622 0.000002239 0.000000198 3 9 0.000001100 0.000000067 0.000000446 4 8 -0.000001036 0.000000102 -0.000000345 5 1 -0.000001081 0.000000571 -0.000000306 6 7 -0.000001259 -0.000000552 -0.000000599 7 7 -0.000000171 -0.000000605 -0.000000159 8 7 -0.000000539 -0.000000626 -0.000000332 9 7 0.000000270 -0.000000291 -0.000000011 10 7 0.000001650 -0.000000564 0.000000548 11 6 -0.000000626 -0.000000515 -0.000000341 12 6 -0.000001208 -0.000000628 -0.000000555 13 6 -0.000000216 -0.000000707 -0.000000232 14 6 -0.000000354 0.000000032 -0.000000035 15 6 0.000000011 0.000000485 0.000000144 16 6 -0.000000417 0.000001216 0.000000093 17 6 -0.000000213 0.000001635 0.000000276 18 6 0.000000379 0.000001496 0.000000411 19 6 0.000000930 0.000001748 0.000000557 20 6 0.000000730 0.000000320 0.000000447 21 6 0.000000052 -0.000000134 0.000000085 22 6 -0.000000157 -0.000000033 -0.000000106 23 6 -0.000000773 -0.000000266 -0.000000426 24 6 -0.000000071 -0.000000189 -0.000000157 25 6 0.000000277 -0.000000332 0.000000035 26 6 -0.000000063 -0.000000454 -0.000000067 27 6 0.000000286 -0.000000376 0.000000045 28 6 0.000000978 -0.000000442 0.000000354 29 6 0.000001313 -0.000000429 0.000000517 30 6 0.000000964 -0.000000255 0.000000325 31 6 0.000001424 -0.000000610 0.000000178 32 1 -0.000000494 -0.000000460 -0.000000277 33 1 -0.000001587 -0.000000690 -0.000000729 34 1 -0.000000991 0.000001213 -0.000000133 35 1 0.000000679 0.000002209 0.000000676 36 1 0.000000628 -0.000000165 0.000000201 37 1 -0.000001163 -0.000000279 -0.000000501 38 1 -0.000000579 -0.000000473 -0.000000319 39 1 0.000000056 -0.000000581 -0.000000125 40 1 0.000001866 -0.000000339 0.000000615 41 1 0.000001223 -0.000000216 0.000000410 42 1 0.000000308 -0.000000875 -0.000000060 43 1 -0.000000452 -0.000001111 -0.000000403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002239 RMS 0.000000716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000335 RMS 0.000000049 Search for a local minimum. Step number 51 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 51 DE= 2.50D-11 DEPred=-1.15D-12 R=-2.17D+01 Trust test=-2.17D+01 RLast= 3.43D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00045 0.00273 0.00348 0.00635 0.00914 Eigenvalues --- 0.01183 0.01464 0.01507 0.01602 0.01734 Eigenvalues --- 0.01758 0.01798 0.01952 0.02002 0.02017 Eigenvalues --- 0.02019 0.02070 0.02083 0.02089 0.02128 Eigenvalues --- 0.02131 0.02151 0.02160 0.02167 0.02247 Eigenvalues --- 0.02316 0.02331 0.02412 0.02436 0.02439 Eigenvalues --- 0.02537 0.03868 0.04568 0.04736 0.05249 Eigenvalues --- 0.05468 0.06468 0.06647 0.07154 0.07447 Eigenvalues --- 0.07823 0.08260 0.09422 0.11907 0.12877 Eigenvalues --- 0.14256 0.15282 0.15807 0.15951 0.15987 Eigenvalues --- 0.16001 0.16005 0.16009 0.16052 0.16105 Eigenvalues --- 0.16291 0.17575 0.18669 0.19729 0.22025 Eigenvalues --- 0.22487 0.22921 0.23094 0.23223 0.23796 Eigenvalues --- 0.23967 0.24178 0.24362 0.24644 0.24954 Eigenvalues --- 0.25041 0.25076 0.25381 0.25763 0.26049 Eigenvalues --- 0.26641 0.28435 0.31191 0.33245 0.34167 Eigenvalues --- 0.34441 0.34674 0.35017 0.35044 0.35289 Eigenvalues --- 0.35386 0.35410 0.35492 0.35570 0.35723 Eigenvalues --- 0.35942 0.36032 0.36322 0.36576 0.38538 Eigenvalues --- 0.39217 0.39671 0.40502 0.41262 0.41912 Eigenvalues --- 0.42254 0.42660 0.44309 0.44841 0.45017 Eigenvalues --- 0.45458 0.45921 0.46142 0.46184 0.47757 Eigenvalues --- 0.47995 0.49322 0.50501 0.50618 0.51184 Eigenvalues --- 0.52268 0.52929 0.53657 0.54447 0.55802 Eigenvalues --- 0.58848 0.65640 1.25726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-2.29619397D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20280 0.79720 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000862 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38087 -0.00000 0.00000 -0.00000 0.00000 3.38087 R2 3.20038 -0.00000 0.00000 -0.00000 -0.00000 3.20038 R3 2.56536 0.00000 -0.00000 0.00000 0.00000 2.56536 R4 2.61858 0.00000 -0.00000 0.00000 0.00000 2.61858 R5 1.83168 -0.00000 0.00000 -0.00000 -0.00000 1.83168 R6 2.68140 -0.00000 0.00000 -0.00000 -0.00000 2.68140 R7 2.57928 -0.00000 0.00000 -0.00000 -0.00000 2.57928 R8 2.50307 0.00000 -0.00000 0.00000 0.00000 2.50307 R9 2.57742 -0.00000 0.00000 -0.00000 -0.00000 2.57742 R10 2.50223 -0.00000 -0.00000 0.00000 0.00000 2.50223 R11 2.55467 -0.00000 0.00000 -0.00000 -0.00000 2.55467 R12 2.73975 -0.00000 -0.00000 0.00000 -0.00000 2.73975 R13 2.54516 -0.00000 0.00000 0.00000 0.00000 2.54516 R14 2.53667 -0.00000 -0.00000 -0.00000 -0.00000 2.53667 R15 2.19940 0.00000 -0.00000 0.00000 0.00000 2.19940 R16 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R17 2.04035 0.00000 0.00000 -0.00000 -0.00000 2.04035 R18 2.94788 -0.00000 0.00000 0.00000 0.00000 2.94788 R19 2.05423 -0.00000 0.00000 -0.00000 -0.00000 2.05423 R20 2.06377 -0.00000 -0.00000 -0.00000 -0.00000 2.06377 R21 2.96833 -0.00000 -0.00000 -0.00000 -0.00000 2.96833 R22 2.80823 -0.00000 0.00000 -0.00000 0.00000 2.80823 R23 2.64853 -0.00000 0.00000 -0.00000 -0.00000 2.64853 R24 2.64328 0.00000 0.00000 -0.00000 -0.00000 2.64328 R25 2.62671 0.00000 0.00000 0.00000 0.00000 2.62671 R26 2.04579 -0.00000 -0.00000 -0.00000 -0.00000 2.04579 R27 2.64253 0.00000 -0.00000 0.00000 0.00000 2.64253 R28 2.62392 0.00000 -0.00000 0.00000 0.00000 2.62392 R29 2.05900 0.00000 -0.00000 0.00000 0.00000 2.05900 R30 2.59118 0.00000 -0.00000 0.00000 0.00000 2.59118 R31 2.61195 -0.00000 0.00000 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1.78548 0.00000 0.00000 -0.00000 -0.00000 1.78548 A5 1.91153 -0.00000 0.00000 0.00000 0.00000 1.91153 A6 2.11329 0.00000 0.00000 -0.00000 -0.00000 2.11329 A7 2.25807 -0.00000 -0.00000 0.00000 -0.00000 2.25807 A8 1.96370 0.00000 -0.00000 -0.00000 -0.00000 1.96370 A9 2.01093 -0.00000 -0.00000 0.00000 0.00000 2.01093 A10 2.15051 0.00000 -0.00000 0.00000 0.00000 2.15051 A11 2.12173 0.00000 0.00000 -0.00000 -0.00000 2.12173 A12 1.92760 -0.00000 -0.00000 -0.00000 -0.00000 1.92760 A13 2.21428 -0.00000 0.00000 0.00000 0.00000 2.21428 A14 2.14131 0.00000 -0.00000 0.00000 0.00000 2.14131 A15 1.96616 -0.00000 0.00000 -0.00000 0.00000 1.96616 A16 1.87670 0.00000 0.00000 -0.00000 -0.00000 1.87670 A17 1.90434 -0.00000 -0.00000 0.00000 -0.00000 1.90434 A18 1.91813 0.00000 -0.00000 -0.00000 -0.00000 1.91813 A19 1.88410 0.00000 -0.00000 0.00000 0.00000 1.88410 A20 1.91422 -0.00000 -0.00000 0.00000 0.00000 1.91422 A21 1.83070 -0.00000 -0.00000 0.00000 -0.00000 1.83070 A22 1.95395 0.00000 0.00000 0.00000 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-0.00000 -0.00335 D95 -0.00086 -0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D96 3.14109 -0.00000 0.00000 -0.00000 0.00000 3.14109 D97 3.13939 -0.00000 -0.00000 -0.00000 -0.00000 3.13939 D98 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D99 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D100 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D101 -3.14095 -0.00000 -0.00000 0.00000 -0.00000 -3.14095 D102 0.00017 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 D103 0.00038 0.00000 0.00000 -0.00000 0.00000 0.00038 D104 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D105 -3.14073 0.00000 0.00000 0.00000 0.00000 -3.14073 D106 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.428365D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176907 5.333946 7.729721 2 9 0 -0.350511 7.448514 1.367935 3 9 0 2.902434 10.173572 4.808661 4 8 0 2.671203 5.922598 5.014293 5 1 0 1.722963 5.726707 4.969842 6 7 0 5.256294 6.050388 1.667012 7 7 0 4.960320 8.130627 2.527985 8 7 0 4.756946 7.180637 3.485279 9 7 0 1.853779 7.720681 8.754306 10 7 0 -0.051510 9.152095 15.999179 11 6 0 5.255743 7.400083 1.463871 12 6 0 4.935178 5.952831 2.948355 13 6 0 4.377396 7.547846 4.835488 14 6 0 2.858727 7.325538 5.114173 15 6 0 1.977444 8.111029 4.077989 16 6 0 1.169530 7.414273 3.169075 17 6 0 0.428354 8.136691 2.241248 18 6 0 0.421202 9.534882 2.220260 19 6 0 1.247303 10.222936 3.098967 20 6 0 2.010610 9.506259 3.984350 21 6 0 2.502950 7.840379 6.462027 22 6 0 2.170152 7.117723 7.592269 23 6 0 1.760368 5.492570 9.363586 24 6 0 1.630398 6.842627 9.744770 25 6 0 1.271558 7.317343 11.095022 26 6 0 1.088394 6.424428 12.164594 27 6 0 0.748243 6.891507 13.427563 28 6 0 0.585672 8.270618 13.641278 29 6 0 0.768334 9.172803 12.578622 30 6 0 1.107963 8.695543 11.320507 31 6 0 0.234187 8.756814 14.942428 32 1 0 5.484990 7.855741 0.510213 33 1 0 4.821788 5.044176 3.520419 34 1 0 1.137896 6.332752 3.132986 35 1 0 -0.268762 10.037032 1.542785 36 1 0 2.502327 8.917308 6.586356 37 1 0 1.621873 4.613963 9.977632 38 1 0 1.212911 5.356978 12.023930 39 1 0 0.609446 6.195976 14.247267 40 1 0 0.643224 10.236876 12.744264 41 1 0 1.249257 9.385960 10.497896 42 1 0 4.629143 8.596417 4.972603 43 1 0 4.942375 6.938331 5.543991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164604 0.000000 3 F 5.699207 5.463166 0.000000 4 O 2.822125 4.975449 4.262222 0.000000 5 H 2.824404 4.498626 4.603448 0.969282 0.000000 6 N 6.837569 5.786231 5.693089 4.231231 4.847462 7 N 6.528925 5.478678 3.689174 4.036976 4.714019 8 N 5.299260 5.535432 3.761411 2.875912 3.677349 9 N 2.617382 7.713069 4.762821 4.229537 4.279628 10 N 9.376996 14.733122 11.618817 11.769051 11.684534 11 C 7.280729 5.607283 4.941449 4.633390 5.250957 12 C 5.554505 5.716056 5.040579 3.065060 3.802087 13 C 4.256770 5.864033 3.011756 2.363154 3.221896 14 C 3.357441 4.934432 2.864707 1.418937 1.966482 15 C 4.592071 3.633551 2.375620 2.479354 2.558350 16 C 5.112930 2.357074 3.647592 2.808014 2.529214 17 C 6.405946 1.357532 4.106283 4.197899 3.863840 18 C 7.147343 2.382210 3.642013 5.090945 4.874113 19 C 6.797813 3.639628 2.380115 4.918219 4.893107 20 C 5.609246 4.081033 1.385693 3.786792 3.916496 21 C 2.827641 5.851971 2.887386 2.408761 2.702333 22 C 1.789078 6.723502 4.197966 2.885366 3.002004 23 C 1.693571 8.497762 6.630493 4.464403 4.400137 24 C 2.575891 8.629163 6.089207 4.930228 4.904466 25 C 4.009834 9.862278 7.094797 6.393715 6.344425 26 C 4.694903 10.940157 8.453199 7.340567 7.256304 27 C 6.077210 12.122382 9.470901 8.684451 8.593014 28 C 6.789888 12.336418 9.327580 9.180823 9.108168 29 C 6.342928 11.397564 8.119619 8.450078 8.407165 30 C 5.033559 10.135872 6.914393 7.064084 7.037269 31 C 8.216649 13.649922 10.574497 10.608473 10.528555 32 H 8.332115 5.912240 5.524363 5.651652 6.210790 33 H 4.979718 6.096450 5.626206 2.761938 3.488466 34 H 4.817377 2.564309 4.546799 2.461417 2.020800 35 H 8.147299 2.595704 4.554237 6.133786 5.855816 36 H 3.775402 6.126006 2.213252 3.386471 3.660663 37 H 2.424777 9.276414 7.698529 5.239118 5.130925 38 H 4.401142 10.971282 8.838222 7.182030 7.082162 39 H 6.758583 12.975652 10.496016 9.464322 9.355787 40 H 7.178896 11.755140 8.251172 9.081749 9.052575 41 H 4.994212 9.469379 5.976682 6.639783 6.646346 42 H 4.925330 6.253660 2.344317 3.314299 4.084254 43 H 3.872891 6.761240 3.894721 2.543722 3.487449 6 7 8 9 10 6 N 0.000000 7 N 2.270742 0.000000 8 N 2.198387 1.363910 0.000000 9 N 8.037209 6.970346 6.040089 0.000000 10 N 15.595012 14.409542 13.550115 7.626747 0.000000 11 C 1.364897 1.324125 2.093571 8.051495 15.572786 12 C 1.324566 2.218139 1.351874 6.806568 14.332702 13 C 3.613043 2.450307 1.449815 4.664295 12.116800 14 C 4.388308 3.428298 2.505499 3.796924 11.414428 15 C 4.561789 3.361614 2.990413 4.694209 12.137349 16 C 4.562677 3.910787 3.608895 5.635325 13.004712 17 C 5.290692 4.541032 4.604168 6.680181 13.803695 18 C 5.985474 4.761326 5.093272 6.930899 13.792338 19 C 5.960928 4.300032 4.660731 6.213852 13.009577 20 C 5.277079 3.565691 3.633173 5.095622 12.195651 21 C 5.811811 4.647537 3.791674 2.385433 9.960077 22 C 6.765512 5.870092 4.854156 1.346841 8.930319 23 C 8.471713 7.995279 6.810547 2.311802 7.791414 24 C 8.889597 8.051665 7.005054 1.342348 6.876052 25 C 10.313616 9.362827 8.371070 2.445530 5.400702 26 C 11.300908 10.524598 9.453076 3.727754 4.841859 27 C 12.623018 11.750652 10.723913 4.873302 3.516117 28 C 13.043281 11.944138 11.033218 5.078683 2.596672 29 C 12.204691 10.939569 10.127519 4.232285 3.517498 30 C 10.834919 9.616040 8.775011 2.844642 4.841776 31 C 14.449324 13.298377 12.417969 6.479931 1.163870 32 H 2.156335 2.102913 3.136371 9.009384 16.499740 33 H 2.153224 3.245041 2.137734 6.585312 14.012263 34 H 4.380641 4.267237 3.733704 5.834216 13.225064 35 H 6.814324 5.652283 6.098362 7.866174 14.485084 36 H 6.324832 4.809466 4.209039 2.559792 9.755945 37 H 9.183613 8.888723 7.652918 3.346940 7.723593 38 H 11.139817 10.578713 9.423083 4.085125 5.639529 39 H 13.411831 12.649686 11.575479 5.834870 3.499243 40 H 12.708762 11.289197 10.582633 4.869954 3.500553 41 H 10.255092 8.880729 8.145191 2.485701 5.657809 42 H 4.219303 2.510537 2.057401 4.771879 11.991775 43 H 3.989732 3.243175 2.081200 4.523010 11.796211 11 12 13 14 15 11 C 0.000000 12 C 2.097855 0.000000 13 C 3.487280 2.533073 0.000000 14 C 4.367601 3.299505 1.559949 0.000000 15 C 4.252799 3.831721 2.578905 1.570775 0.000000 16 C 4.427760 4.045323 3.617344 2.577725 1.401542 17 C 4.944754 5.057737 4.761486 3.849465 2.402906 18 C 5.338752 5.808372 5.141906 4.381491 2.810766 19 C 5.168136 5.644192 4.468680 3.879776 2.439619 20 C 4.617323 4.717333 3.187710 2.598335 1.398761 21 C 5.723049 4.671666 2.498951 1.486052 2.456226 22 C 6.867157 5.528858 3.557636 2.580365 3.657041 23 C 8.846567 7.172617 5.619312 4.756435 5.902625 24 C 9.056885 7.609504 5.669602 4.815021 5.817361 25 C 10.423034 9.036160 6.991505 6.187870 7.096969 26 C 11.524937 9.997960 8.111437 7.324925 8.308322 27 C 12.794769 11.323662 9.350149 8.588073 9.508559 28 C 13.071213 11.774079 9.614651 8.875330 9.665350 29 C 12.116808 10.976012 8.696088 7.968697 8.651593 30 C 10.771980 9.605361 7.352678 6.592471 7.317904 31 C 14.447430 13.184059 10.989906 10.272846 11.022341 32 H 1.081500 3.141321 4.475440 5.326801 5.009698 33 H 3.157214 1.079707 2.862735 3.405623 4.219807 34 H 4.569662 3.820704 3.856077 2.805706 2.181775 35 H 6.122081 6.762937 6.214879 5.467010 3.896433 36 H 6.010251 5.286013 2.908066 2.197288 2.686538 37 H 9.667037 7.885511 6.530102 5.704006 6.867437 38 H 11.490588 9.827327 8.153991 7.370799 8.444364 39 H 13.654785 12.101094 10.227736 9.473573 10.438058 40 H 12.512793 11.521013 9.150064 8.461835 9.022399 41 H 10.080141 9.075680 6.725087 5.985000 6.585660 42 H 3.759660 3.343618 1.087051 2.183930 2.840325 43 H 4.118105 2.776434 1.092102 2.162467 3.509302 16 17 18 19 20 16 C 0.000000 17 C 1.389998 0.000000 18 C 2.440743 1.398366 0.000000 19 C 2.810614 2.399745 1.388520 0.000000 20 C 2.397602 2.723537 2.374669 1.371192 0.000000 21 C 3.578143 4.712402 5.019722 4.308527 3.025961 22 C 4.544648 5.718879 6.144913 5.539292 4.329853 23 C 6.512603 7.713192 8.316295 7.866705 6.716286 24 C 6.616566 7.708590 8.082614 7.465920 6.357825 25 C 7.927196 8.931497 9.187056 8.507642 7.476578 26 C 9.050179 10.091595 10.440778 9.830540 8.790026 27 C 10.280435 11.259949 11.519463 10.864041 9.879513 28 C 10.523366 11.401902 11.491956 10.741956 9.839386 29 C 9.580864 10.394730 10.370499 9.549662 8.689991 30 C 8.251744 9.121794 9.164640 8.363377 7.435807 31 C 11.886510 12.717792 12.747311 11.976790 11.126402 32 H 5.087989 5.352101 5.602296 5.501204 5.183160 33 H 4.368042 5.522879 6.420437 6.306673 5.294160 34 H 1.082585 2.133739 3.405929 3.891871 3.399647 35 H 3.404757 2.141289 1.089577 2.180531 3.382085 36 H 3.963996 4.877570 4.875989 3.929584 2.712763 37 H 7.375825 8.584040 9.264657 8.883520 7.746296 38 H 9.090808 10.200157 10.686142 10.165318 9.082274 39 H 11.159044 12.163209 12.483294 11.870462 10.874222 40 H 9.996416 10.713090 10.549728 9.664206 8.896047 41 H 7.589831 8.390876 8.320284 7.446119 6.558995 42 H 4.076654 5.031727 5.114966 4.194392 2.942987 43 H 4.483426 5.720190 6.183064 5.515463 4.197854 21 22 23 24 25 21 C 0.000000 22 C 1.382183 0.000000 23 C 3.805611 2.438568 0.000000 24 C 3.540234 2.236130 1.408846 0.000000 25 C 4.822296 3.621685 2.562538 1.475568 0.000000 26 C 6.043604 4.749423 3.027467 2.514797 1.405286 27 C 7.245553 6.010296 4.415578 3.787288 2.428156 28 C 7.443299 6.358479 5.234129 4.279414 2.804031 29 C 6.495920 5.572447 4.986452 3.768765 2.428381 30 C 5.126609 4.185394 3.809752 2.487807 1.406074 31 C 8.826343 7.775566 6.641385 5.712194 4.236832 32 H 6.657093 7.854192 9.891390 10.057898 11.405308 33 H 4.674272 5.283061 6.611804 7.222323 8.668682 34 H 3.901132 4.644021 6.317733 6.649678 8.023796 35 H 6.058599 7.146112 9.270083 9.004643 10.050599 36 H 1.084082 2.088230 4.471280 3.878162 4.939915 37 H 4.852374 3.501340 1.080825 2.240812 2.946106 38 H 6.226254 4.863759 2.719471 2.752456 2.170101 39 H 8.179204 6.897422 5.066532 4.661864 3.410645 40 H 6.976266 6.213186 5.931731 4.635990 3.411521 41 H 4.499868 3.799424 4.087345 2.679741 2.153192 42 H 2.703826 3.885334 6.094626 5.902697 7.098833 43 H 2.758129 3.451499 5.177326 5.350224 6.665770 26 27 28 29 30 26 C 0.000000 27 C 1.388869 0.000000 28 C 2.416969 1.405009 0.000000 29 C 2.797753 2.434219 1.405896 0.000000 30 C 2.422980 2.797076 2.416470 1.387796 0.000000 31 C 3.726399 2.457324 1.432802 2.458850 3.726332 32 H 12.538074 13.792188 14.021423 13.024130 11.692993 33 H 9.516570 10.870047 11.436188 10.748353 9.379038 34 H 9.032209 10.317090 10.699741 9.870284 8.521689 35 H 11.301133 12.335988 12.256582 11.118100 9.964879 36 H 6.271395 7.347299 7.339190 6.243337 4.940204 37 H 2.888803 4.225217 5.278933 5.317584 4.327437 38 H 1.083855 2.130934 3.390949 3.881476 3.413479 39 H 2.149211 1.083947 2.161464 3.416302 3.881015 40 H 3.881874 3.416053 2.161970 1.084131 2.149133 41 H 3.402122 3.880240 3.400762 2.146192 1.083202 42 H 8.305370 9.458036 9.570879 8.549245 7.259781 43 H 7.677868 8.929930 9.290958 8.479476 7.152527 31 32 33 34 35 31 C 0.000000 32 H 15.384137 0.000000 33 H 12.856596 4.172058 0.000000 34 H 12.089487 5.300534 3.921938 0.000000 35 H 13.470054 6.239383 7.399550 4.269557 0.000000 36 H 8.659917 6.851475 5.457198 4.524087 5.862621 37 H 6.613477 10.726827 7.219428 7.073730 10.204452 38 H 4.586329 12.532364 9.242919 8.944643 11.573792 39 H 2.679917 14.670801 11.581699 11.127677 13.301459 40 H 2.681384 13.371033 11.379976 10.385738 11.240320 41 H 4.602179 10.956132 8.960986 7.973480 9.106168 42 H 10.896732 4.603694 3.842443 4.549416 6.150488 43 H 10.667921 5.145385 2.774385 4.544639 7.264128 36 37 38 39 40 36 H 0.000000 37 H 5.549300 0.000000 38 H 6.626142 2.215097 0.000000 39 H 8.347347 4.664499 2.451798 0.000000 40 H 6.566382 6.342646 4.965564 4.311499 0.000000 41 H 4.134002 4.814715 4.308457 4.964185 2.477398 42 H 2.688962 7.067809 8.478550 10.389392 8.886922 43 H 3.310092 6.007129 7.641936 9.750507 9.011495 41 42 43 41 H 0.000000 42 H 6.525019 0.000000 43 H 6.646141 1.781529 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): 0.3099567 0.0578092 0.0546222 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 2787.7187557855 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67606.chk" B after Tr= -0.000012 0.000007 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1471. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 944 575. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1471. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3020 857. Error on total polarization charges = 0.01037 SCF Done: E(RB3LYP) = -1754.75193615 A.U. after 5 cycles NFock= 5 Conv=0.73D-09 -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 -0.000001028 -0.000000180 -0.000000426 2 9 -0.000000599 0.000002273 0.000000238 3 9 0.000001032 -0.000000006 0.000000368 4 8 -0.000000994 0.000000082 -0.000000364 5 1 -0.000001118 0.000000573 -0.000000299 6 7 -0.000001285 -0.000000574 -0.000000549 7 7 -0.000000155 -0.000000548 -0.000000195 8 7 -0.000000547 -0.000000673 -0.000000314 9 7 0.000000242 -0.000000180 0.000000067 10 7 0.000001664 -0.000000583 0.000000498 11 6 -0.000000627 -0.000000509 -0.000000343 12 6 -0.000001175 -0.000000653 -0.000000604 13 6 -0.000000235 -0.000000709 -0.000000220 14 6 -0.000000277 -0.000000005 -0.000000097 15 6 -0.000000019 0.000000672 0.000000114 16 6 -0.000000476 0.000001165 0.000000046 17 6 -0.000000210 0.000001692 0.000000243 18 6 0.000000521 0.000001754 0.000000551 19 6 0.000000942 0.000001062 0.000000600 20 6 0.000000667 0.000000682 0.000000371 21 6 0.000000086 -0.000000078 -0.000000020 22 6 -0.000000170 -0.000000124 -0.000000075 23 6 -0.000000796 -0.000000235 -0.000000330 24 6 -0.000000098 -0.000000281 -0.000000060 25 6 0.000000279 -0.000000336 0.000000037 26 6 -0.000000052 -0.000000431 -0.000000127 27 6 0.000000306 -0.000000550 -0.000000006 28 6 0.000001000 -0.000000457 0.000000263 29 6 0.000001341 -0.000000331 0.000000389 30 6 0.000000976 -0.000000301 0.000000305 31 6 0.000001344 -0.000000502 0.000000472 32 1 -0.000000496 -0.000000457 -0.000000280 33 1 -0.000001586 -0.000000676 -0.000000731 34 1 -0.000000988 0.000001190 -0.000000130 35 1 0.000000675 0.000002185 0.000000686 36 1 0.000000622 -0.000000100 0.000000211 37 1 -0.000001164 -0.000000297 -0.000000494 38 1 -0.000000600 -0.000000468 -0.000000314 39 1 0.000000030 -0.000000586 -0.000000095 40 1 0.000001877 -0.000000320 0.000000641 41 1 0.000001238 -0.000000208 0.000000422 42 1 0.000000308 -0.000000854 -0.000000056 43 1 -0.000000457 -0.000001117 -0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002273 RMS 0.000000713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000073 RMS 0.000000012 Search for a local minimum. Step number 52 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 52 DE= -2.36D-11 DEPred=-4.43D-12 R= 5.34D+00 Trust test= 5.34D+00 RLast= 2.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00036 0.00275 0.00347 0.00642 0.00915 Eigenvalues --- 0.01187 0.01462 0.01506 0.01602 0.01735 Eigenvalues --- 0.01759 0.01796 0.01953 0.02013 0.02017 Eigenvalues --- 0.02019 0.02073 0.02083 0.02088 0.02128 Eigenvalues --- 0.02131 0.02152 0.02160 0.02167 0.02248 Eigenvalues --- 0.02311 0.02322 0.02412 0.02437 0.02443 Eigenvalues --- 0.02538 0.03877 0.04581 0.04749 0.05250 Eigenvalues --- 0.05474 0.06471 0.06673 0.07161 0.07495 Eigenvalues --- 0.07832 0.08260 0.09427 0.11846 0.12863 Eigenvalues --- 0.14453 0.15362 0.15818 0.15951 0.15987 Eigenvalues --- 0.16001 0.16005 0.16008 0.16060 0.16105 Eigenvalues --- 0.16297 0.17552 0.18787 0.19821 0.22026 Eigenvalues --- 0.22492 0.22925 0.23106 0.23211 0.23798 Eigenvalues --- 0.23970 0.24193 0.24367 0.24649 0.24970 Eigenvalues --- 0.25041 0.25083 0.25411 0.25763 0.26070 Eigenvalues --- 0.26651 0.28446 0.31203 0.33248 0.34128 Eigenvalues --- 0.34453 0.34700 0.35043 0.35052 0.35296 Eigenvalues --- 0.35386 0.35411 0.35500 0.35579 0.35732 Eigenvalues --- 0.35938 0.36037 0.36391 0.36726 0.38552 Eigenvalues --- 0.39194 0.39688 0.40457 0.41319 0.41920 Eigenvalues --- 0.42427 0.42547 0.44318 0.44870 0.44994 Eigenvalues --- 0.45517 0.45923 0.46137 0.46188 0.47928 Eigenvalues --- 0.48009 0.49332 0.50528 0.50642 0.51226 Eigenvalues --- 0.52422 0.52897 0.53638 0.54471 0.55815 Eigenvalues --- 0.58854 0.65630 1.25732 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-9.33905892D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.98952 0.01048 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38087 0.00000 -0.00000 0.00000 0.00000 3.38087 R2 3.20038 0.00000 0.00000 0.00000 0.00000 3.20038 R3 2.56536 -0.00000 -0.00000 -0.00000 -0.00000 2.56536 R4 2.61858 -0.00000 -0.00000 -0.00000 -0.00000 2.61858 R5 1.83168 0.00000 0.00000 0.00000 0.00000 1.83168 R6 2.68140 0.00000 0.00000 0.00000 0.00000 2.68140 R7 2.57928 0.00000 0.00000 0.00000 0.00000 2.57928 R8 2.50307 -0.00000 -0.00000 -0.00000 -0.00000 2.50307 R9 2.57742 0.00000 0.00000 0.00000 0.00000 2.57742 R10 2.50223 0.00000 -0.00000 -0.00000 -0.00000 2.50223 R11 2.55467 0.00000 0.00000 0.00000 0.00000 2.55467 R12 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R13 2.54516 0.00000 -0.00000 -0.00000 -0.00000 2.54516 R14 2.53667 0.00000 0.00000 0.00000 0.00000 2.53667 R15 2.19940 -0.00000 -0.00000 -0.00000 -0.00000 2.19940 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R18 2.94788 -0.00000 -0.00000 -0.00000 -0.00000 2.94788 R19 2.05423 0.00000 0.00000 0.00000 0.00000 2.05423 R20 2.06377 -0.00000 0.00000 0.00000 0.00000 2.06377 R21 2.96833 0.00000 0.00000 0.00000 0.00000 2.96833 R22 2.80823 0.00000 -0.00000 -0.00000 -0.00000 2.80823 R23 2.64853 0.00000 0.00000 0.00000 0.00000 2.64853 R24 2.64328 -0.00000 0.00000 -0.00000 -0.00000 2.64328 R25 2.62671 0.00000 -0.00000 0.00000 0.00000 2.62671 R26 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 R27 2.64253 0.00000 -0.00000 0.00000 0.00000 2.64253 R28 2.62392 -0.00000 -0.00000 -0.00000 -0.00000 2.62392 R29 2.05900 0.00000 -0.00000 0.00000 0.00000 2.05900 R30 2.59118 -0.00000 -0.00000 -0.00000 -0.00000 2.59118 R31 2.61195 0.00000 0.00000 0.00000 0.00000 2.61195 R32 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R33 2.66233 -0.00000 -0.00000 -0.00000 -0.00000 2.66233 R34 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R35 2.78842 -0.00000 0.00000 -0.00000 -0.00000 2.78842 R36 2.65561 -0.00000 -0.00000 -0.00000 -0.00000 2.65561 R37 2.65709 -0.00000 0.00000 -0.00000 -0.00000 2.65709 R38 2.62458 0.00000 -0.00000 -0.00000 -0.00000 2.62458 R39 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R40 2.65508 0.00000 0.00000 0.00000 0.00000 2.65508 R41 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 R42 2.65676 0.00000 0.00000 0.00000 0.00000 2.65676 R43 2.70760 0.00000 0.00000 0.00000 0.00000 2.70760 R44 2.62255 0.00000 -0.00000 0.00000 0.00000 2.62255 R45 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R46 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 A1 1.55060 0.00000 0.00000 -0.00000 -0.00000 1.55060 A2 1.90958 -0.00000 -0.00000 -0.00000 -0.00000 1.90958 A3 1.78924 0.00000 -0.00000 0.00000 0.00000 1.78924 A4 1.78548 -0.00000 0.00000 -0.00000 -0.00000 1.78548 A5 1.91153 -0.00000 -0.00000 -0.00000 -0.00000 1.91153 A6 2.11329 0.00000 0.00000 0.00000 0.00000 2.11329 A7 2.25807 -0.00000 0.00000 -0.00000 -0.00000 2.25807 A8 1.96370 0.00000 0.00000 0.00000 0.00000 1.96370 A9 2.01093 -0.00000 -0.00000 -0.00000 -0.00000 2.01093 A10 2.15051 0.00000 -0.00000 0.00000 0.00000 2.15051 A11 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A12 1.92760 0.00000 0.00000 0.00000 0.00000 1.92760 A13 2.21428 0.00000 -0.00000 0.00000 0.00000 2.21428 A14 2.14131 -0.00000 -0.00000 -0.00000 -0.00000 2.14131 A15 1.96616 0.00000 -0.00000 0.00000 0.00000 1.96616 A16 1.87670 0.00000 0.00000 0.00000 0.00000 1.87670 A17 1.90434 -0.00000 0.00000 -0.00000 -0.00000 1.90434 A18 1.91813 -0.00000 0.00000 0.00000 0.00000 1.91813 A19 1.88410 -0.00000 -0.00000 -0.00000 -0.00000 1.88410 A20 1.91422 0.00000 -0.00000 -0.00000 -0.00000 1.91422 A21 1.83070 -0.00000 0.00000 -0.00000 -0.00000 1.83070 A22 1.95395 0.00000 -0.00000 -0.00000 -0.00000 1.95395 A23 1.95492 0.00000 0.00000 0.00000 0.00000 1.95492 A24 1.93595 0.00000 0.00000 0.00000 0.00000 1.93595 A25 1.92382 0.00000 0.00000 0.00000 0.00000 1.92382 A26 1.86581 -0.00000 -0.00000 -0.00000 -0.00000 1.86581 A27 2.09742 0.00000 -0.00000 -0.00000 -0.00000 2.09742 A28 2.12900 -0.00000 -0.00000 -0.00000 -0.00000 2.12900 A29 2.05571 0.00000 0.00000 0.00000 0.00000 2.05571 A30 2.07360 -0.00000 0.00000 0.00000 0.00000 2.07360 A31 2.13543 0.00000 -0.00000 -0.00000 -0.00000 2.13543 A32 2.07303 0.00000 -0.00000 -0.00000 -0.00000 2.07303 A33 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 A34 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A35 2.13224 -0.00000 -0.00000 -0.00000 -0.00000 2.13224 A36 2.07479 -0.00000 -0.00000 -0.00000 -0.00000 2.07479 A37 2.06392 -0.00000 0.00000 0.00000 0.00000 2.06392 A38 2.14344 0.00000 0.00000 0.00000 0.00000 2.14344 A39 2.07239 0.00000 0.00000 0.00000 0.00000 2.07239 A40 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 A41 2.08367 0.00000 0.00000 0.00000 0.00000 2.08367 A42 2.15481 -0.00000 -0.00000 -0.00000 -0.00000 2.15481 A43 2.23723 0.00000 0.00000 0.00000 0.00000 2.23723 A44 2.03568 -0.00000 -0.00000 -0.00000 -0.00000 2.03568 A45 2.01027 -0.00000 -0.00000 -0.00000 -0.00000 2.01027 A46 1.96163 -0.00000 -0.00000 -0.00000 -0.00000 1.96163 A47 2.19346 -0.00000 0.00000 -0.00000 -0.00000 2.19346 A48 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A49 1.95354 0.00000 -0.00000 0.00000 0.00000 1.95354 A50 2.09841 -0.00000 -0.00000 -0.00000 -0.00000 2.09841 A51 2.23121 -0.00000 0.00000 0.00000 0.00000 2.23121 A52 1.99526 -0.00000 -0.00000 0.00000 0.00000 1.99526 A53 2.10044 -0.00000 -0.00000 -0.00000 -0.00000 2.10044 A54 2.18746 0.00000 0.00000 0.00000 0.00000 2.18746 A55 2.12204 -0.00000 0.00000 -0.00000 -0.00000 2.12204 A56 2.08332 -0.00000 -0.00000 0.00000 0.00000 2.08332 A57 2.07782 0.00000 -0.00000 0.00000 0.00000 2.07782 A58 2.10639 0.00000 0.00000 0.00000 0.00000 2.10639 A59 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A60 2.06845 -0.00000 -0.00000 -0.00000 -0.00000 2.06845 A61 2.09066 -0.00000 0.00000 -0.00000 -0.00000 2.09066 A62 2.09814 0.00000 0.00000 0.00000 0.00000 2.09814 A63 2.09439 -0.00000 -0.00000 -0.00000 -0.00000 2.09439 A64 2.09426 -0.00000 -0.00000 -0.00000 -0.00000 2.09426 A65 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A66 2.09500 0.00000 0.00000 0.00000 0.00000 2.09500 A67 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A68 2.09366 -0.00000 -0.00000 -0.00000 -0.00000 2.09366 A69 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A70 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A71 2.08035 -0.00000 -0.00000 -0.00000 -0.00000 2.08035 A72 2.09577 -0.00000 -0.00000 -0.00000 -0.00000 2.09577 A73 3.14192 -0.00000 -0.00000 -0.00000 -0.00000 3.14192 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00679 -0.00000 0.00000 -0.00000 -0.00000 -0.00679 D2 3.08630 0.00000 0.00000 -0.00000 -0.00000 3.08630 D3 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D4 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D5 -2.91218 0.00000 -0.00000 -0.00000 -0.00000 -2.91218 D6 -0.81134 0.00000 -0.00000 -0.00000 -0.00000 -0.81134 D7 1.28426 -0.00000 -0.00000 -0.00000 -0.00000 1.28426 D8 0.00207 -0.00000 -0.00000 -0.00000 -0.00000 0.00207 D9 3.13621 -0.00000 -0.00000 -0.00000 -0.00000 3.13621 D10 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00402 D11 3.13779 -0.00000 -0.00000 -0.00000 -0.00000 3.13779 D12 -0.00318 0.00000 0.00000 0.00000 0.00000 -0.00318 D13 -3.12096 0.00000 0.00000 0.00000 0.00000 -3.12096 D14 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D15 -3.13360 -0.00000 -0.00000 -0.00000 -0.00000 -3.13360 D16 0.00478 -0.00000 -0.00000 -0.00000 -0.00000 0.00478 D17 -3.13702 -0.00000 -0.00000 -0.00000 -0.00000 -3.13702 D18 3.11998 -0.00000 -0.00000 -0.00000 -0.00000 3.11998 D19 -0.02182 0.00000 -0.00000 0.00000 0.00000 -0.02182 D20 1.78885 0.00000 -0.00000 -0.00000 -0.00000 1.78885 D21 -0.32717 -0.00000 -0.00000 -0.00000 -0.00000 -0.32717 D22 -2.40219 -0.00000 -0.00000 -0.00000 -0.00000 -2.40219 D23 -1.32370 -0.00000 -0.00000 -0.00000 -0.00000 -1.32371 D24 2.84347 -0.00000 -0.00000 -0.00000 -0.00000 2.84346 D25 0.76844 -0.00000 -0.00000 -0.00000 -0.00000 0.76844 D26 0.01025 0.00000 -0.00000 0.00000 0.00000 0.01025 D27 -3.08496 -0.00000 -0.00000 0.00000 0.00000 -3.08496 D28 -0.00914 0.00000 0.00000 0.00000 0.00000 -0.00914 D29 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D30 1.13020 -0.00000 -0.00000 -0.00000 -0.00000 1.13020 D31 -0.98254 -0.00000 -0.00000 -0.00000 -0.00000 -0.98254 D32 -3.04556 -0.00000 0.00000 -0.00000 -0.00000 -3.04556 D33 -3.06074 -0.00000 -0.00000 -0.00000 -0.00000 -3.06074 D34 1.10970 -0.00000 -0.00000 -0.00000 -0.00000 1.10970 D35 -0.95332 -0.00000 0.00000 -0.00000 -0.00000 -0.95332 D36 -0.97360 -0.00000 -0.00000 -0.00000 -0.00000 -0.97360 D37 -3.08634 -0.00000 -0.00000 -0.00000 -0.00000 -3.08634 D38 1.13383 -0.00000 0.00000 -0.00000 -0.00000 1.13382 D39 -0.03748 0.00000 0.00000 0.00000 0.00000 -0.03748 D40 -3.12851 0.00000 0.00000 0.00000 0.00000 -3.12851 D41 2.00090 -0.00000 0.00000 0.00000 0.00000 2.00090 D42 -1.09013 -0.00000 0.00000 0.00000 0.00000 -1.09013 D43 -2.18439 0.00000 0.00000 0.00000 0.00000 -2.18439 D44 1.00776 0.00000 0.00000 0.00000 0.00000 1.00776 D45 0.12718 -0.00000 -0.00000 -0.00000 -0.00000 0.12718 D46 -3.01586 -0.00000 -0.00000 -0.00000 -0.00000 -3.01586 D47 -1.90405 -0.00000 -0.00000 -0.00000 -0.00000 -1.90405 D48 1.23609 0.00000 -0.00000 -0.00000 -0.00000 1.23609 D49 2.27349 -0.00000 -0.00000 -0.00000 -0.00000 2.27349 D50 -0.86955 -0.00000 -0.00000 -0.00000 -0.00000 -0.86955 D51 -3.11218 -0.00000 -0.00000 -0.00000 -0.00000 -3.11218 D52 -0.02225 -0.00000 -0.00000 -0.00000 -0.00000 -0.02225 D53 -0.01907 -0.00000 0.00000 0.00000 0.00000 -0.01907 D54 3.07087 -0.00000 -0.00000 -0.00000 -0.00000 3.07087 D55 0.04817 0.00000 0.00000 0.00000 0.00000 0.04817 D56 -3.13248 0.00000 0.00000 0.00000 0.00000 -3.13248 D57 -3.04401 0.00000 0.00000 0.00000 0.00000 -3.04401 D58 0.05852 0.00000 0.00000 0.00000 0.00000 0.05852 D59 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D60 -0.04575 0.00000 -0.00000 -0.00000 -0.00000 -0.04575 D61 0.05075 0.00000 0.00000 0.00000 0.00000 0.05075 D62 -3.13756 0.00000 -0.00000 -0.00000 -0.00000 -3.13756 D63 -3.11544 -0.00000 -0.00000 0.00000 0.00000 -3.11544 D64 0.07357 -0.00000 0.00000 0.00000 0.00000 0.07357 D65 0.07352 0.00000 0.00000 0.00000 0.00000 0.07352 D66 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D67 -0.03438 -0.00000 -0.00000 -0.00000 -0.00000 -0.03438 D68 3.05751 -0.00000 -0.00000 -0.00000 -0.00000 3.05751 D69 3.07036 -0.00000 -0.00000 -0.00000 -0.00000 3.07036 D70 -0.03133 -0.00000 -0.00000 -0.00000 -0.00000 -0.03133 D71 0.06494 -0.00000 0.00000 0.00000 0.00000 0.06494 D72 -3.12947 0.00000 0.00000 0.00000 0.00000 -3.12947 D73 -3.07522 -0.00000 0.00000 0.00000 0.00000 -3.07522 D74 0.01356 -0.00000 0.00000 0.00000 0.00000 0.01356 D75 0.00380 -0.00000 -0.00000 -0.00000 -0.00000 0.00380 D76 3.13674 0.00000 0.00000 -0.00000 -0.00000 3.13674 D77 -3.13168 -0.00000 -0.00000 -0.00000 -0.00000 -3.13168 D78 0.00126 0.00000 -0.00000 0.00000 -0.00000 0.00126 D79 -3.09314 -0.00000 -0.00000 0.00000 -0.00000 -3.09314 D80 0.04861 -0.00000 -0.00000 0.00000 -0.00000 0.04861 D81 0.05759 -0.00000 -0.00000 -0.00000 -0.00000 0.05759 D82 -3.08385 -0.00000 -0.00000 -0.00000 -0.00000 -3.08385 D83 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D84 0.00629 -0.00000 -0.00000 -0.00000 -0.00000 0.00629 D85 0.00201 0.00000 -0.00000 0.00000 0.00000 0.00201 D86 -3.13545 -0.00000 -0.00000 -0.00000 -0.00000 -3.13546 D87 3.13957 -0.00000 0.00000 -0.00000 -0.00000 3.13957 D88 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D89 -0.00187 0.00000 0.00000 0.00000 0.00000 -0.00187 D90 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D91 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D92 -3.14091 -0.00000 -0.00000 -0.00000 -0.00000 -3.14091 D93 3.13690 0.00000 0.00000 0.00000 0.00000 3.13690 D94 -0.00335 -0.00000 0.00000 0.00000 0.00000 -0.00335 D95 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D96 3.14109 0.00000 -0.00000 0.00000 0.00000 3.14109 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D99 0.00100 0.00000 -0.00000 0.00000 0.00000 0.00100 D100 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D103 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 D104 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.14073 -0.00000 -0.00000 -0.00000 -0.00000 -3.14073 D106 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 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=-7.755242D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7891 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6936 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3575 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3857 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9693 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4189 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3649 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3246 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3639 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3241 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3519 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4498 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3468 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3423 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1639 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0815 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0797 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5599 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0871 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0921 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5708 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4861 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4015 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3988 -DE/DX = 0.0 ! ! R25 R(16,17) 1.39 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0826 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3984 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3885 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0896 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3712 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3822 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0841 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4088 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0808 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4756 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4053 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4061 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3889 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0839 -DE/DX = 0.0 ! ! R40 R(27,28) 1.405 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0839 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4059 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4328 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3878 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0841 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0832 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.8429 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.4107 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.5158 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.3004 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.5224 -DE/DX = 0.0 ! ! A6 A(7,8,13) 121.0828 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.3779 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.5114 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.2176 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2149 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5661 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.4432 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.8689 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.6878 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.6528 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.527 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.1104 -DE/DX = 0.0 ! ! A18 A(14,13,42) 109.9006 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.9512 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.677 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.8915 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.9531 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.0087 -DE/DX = 0.0 ! ! A24 A(13,14,15) 110.9216 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.2269 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.9028 -DE/DX = 0.0 ! ! A27 A(14,15,16) 120.173 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.9826 -DE/DX = 0.0 ! ! A29 A(16,15,20) 117.7837 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.8083 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.3514 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.7757 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.1559 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.6222 -DE/DX = 0.0 ! ! A35 A(16,17,18) 122.1682 -DE/DX = 0.0 ! ! A36 A(17,18,19) 118.8768 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.254 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.8102 -DE/DX = 0.0 ! ! A39 A(18,19,20) 118.739 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.1161 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.3853 -DE/DX = 0.0 ! ! A42 A(15,20,19) 123.4613 -DE/DX = 0.0 ! ! A43 A(14,21,22) 128.1837 -DE/DX = 0.0 ! ! A44 A(14,21,36) 116.636 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.1802 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.393 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.6761 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.8713 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.9298 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.2303 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.8391 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.32 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.3461 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.332 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.5839 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.3655 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.0506 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.6871 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.7991 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.5134 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.786 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.2145 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.9995 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.9921 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.9732 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.0346 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.758 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.9578 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.2841 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.726 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.1953 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.0786 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.0188 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9881 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.389 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.8321 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.0957 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7758 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -166.8558 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -46.4865 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 73.5825 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1184 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.6918 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.2304 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.7821 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.1824 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -178.8178 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.0388 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.5423 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.2737 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.7381 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 178.7618 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -1.2501 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 102.4934 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -18.7454 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -137.6355 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -75.8427 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 162.9186 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 44.0285 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.5871 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.7549 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.5239 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.9449 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 64.7558 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -56.2954 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -174.4979 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -175.3675 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 63.5813 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -54.6212 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -55.7829 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.8341 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 64.9634 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.1475 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.2503 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 114.6431 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.4598 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -125.1565 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.7406 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 7.2871 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -172.7963 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -109.094 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 70.8226 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 130.2616 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -49.8218 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -178.315 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.2747 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.0925 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.9478 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 2.76 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.4779 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -174.4091 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 3.353 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.945 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.6212 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 2.9075 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.7688 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.5018 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 4.2153 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.2126 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -173.0704 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -1.97 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 175.1823 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 175.9187 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -1.7952 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 3.7205 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -179.3052 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.1972 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.7772 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.2179 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.722 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.4321 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.072 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -177.224 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 2.785 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.2996 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.6913 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8758 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.3607 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1152 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.6483 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8842 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0508 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.107 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.958 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0379 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9607 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.731 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.1918 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0493 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.971 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8737 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.106 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0574 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9702 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9629 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) 0.0095 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0215 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.956 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9508 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0163 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176907 5.333946 7.729721 2 9 0 -0.350511 7.448514 1.367935 3 9 0 2.902434 10.173572 4.808661 4 8 0 2.671203 5.922598 5.014293 5 1 0 1.722963 5.726707 4.969842 6 7 0 5.256294 6.050388 1.667012 7 7 0 4.960320 8.130627 2.527985 8 7 0 4.756946 7.180637 3.485279 9 7 0 1.853779 7.720681 8.754306 10 7 0 -0.051510 9.152095 15.999179 11 6 0 5.255743 7.400083 1.463871 12 6 0 4.935178 5.952831 2.948355 13 6 0 4.377396 7.547846 4.835488 14 6 0 2.858727 7.325538 5.114173 15 6 0 1.977444 8.111029 4.077989 16 6 0 1.169530 7.414273 3.169075 17 6 0 0.428354 8.136691 2.241248 18 6 0 0.421202 9.534882 2.220260 19 6 0 1.247303 10.222936 3.098967 20 6 0 2.010610 9.506259 3.984350 21 6 0 2.502950 7.840379 6.462027 22 6 0 2.170152 7.117723 7.592269 23 6 0 1.760368 5.492570 9.363586 24 6 0 1.630398 6.842627 9.744770 25 6 0 1.271558 7.317343 11.095022 26 6 0 1.088394 6.424428 12.164594 27 6 0 0.748243 6.891507 13.427563 28 6 0 0.585672 8.270618 13.641278 29 6 0 0.768334 9.172803 12.578622 30 6 0 1.107963 8.695543 11.320507 31 6 0 0.234187 8.756814 14.942428 32 1 0 5.484990 7.855741 0.510213 33 1 0 4.821788 5.044176 3.520419 34 1 0 1.137896 6.332752 3.132986 35 1 0 -0.268762 10.037032 1.542785 36 1 0 2.502327 8.917308 6.586356 37 1 0 1.621873 4.613963 9.977632 38 1 0 1.212911 5.356978 12.023930 39 1 0 0.609446 6.195976 14.247267 40 1 0 0.643224 10.236876 12.744264 41 1 0 1.249257 9.385960 10.497896 42 1 0 4.629143 8.596417 4.972603 43 1 0 4.942375 6.938331 5.543991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164604 0.000000 3 F 5.699207 5.463166 0.000000 4 O 2.822125 4.975449 4.262222 0.000000 5 H 2.824404 4.498626 4.603448 0.969282 0.000000 6 N 6.837569 5.786231 5.693089 4.231231 4.847462 7 N 6.528925 5.478678 3.689174 4.036976 4.714019 8 N 5.299260 5.535432 3.761411 2.875912 3.677349 9 N 2.617382 7.713069 4.762821 4.229537 4.279628 10 N 9.376996 14.733122 11.618817 11.769051 11.684534 11 C 7.280729 5.607283 4.941449 4.633390 5.250957 12 C 5.554505 5.716056 5.040579 3.065060 3.802087 13 C 4.256770 5.864033 3.011756 2.363154 3.221896 14 C 3.357441 4.934432 2.864707 1.418937 1.966482 15 C 4.592071 3.633551 2.375620 2.479354 2.558350 16 C 5.112930 2.357074 3.647592 2.808014 2.529214 17 C 6.405946 1.357532 4.106283 4.197899 3.863840 18 C 7.147343 2.382210 3.642013 5.090945 4.874113 19 C 6.797813 3.639628 2.380115 4.918219 4.893107 20 C 5.609246 4.081033 1.385693 3.786792 3.916496 21 C 2.827641 5.851971 2.887386 2.408761 2.702333 22 C 1.789078 6.723502 4.197966 2.885366 3.002004 23 C 1.693571 8.497762 6.630493 4.464403 4.400137 24 C 2.575891 8.629163 6.089207 4.930228 4.904466 25 C 4.009834 9.862278 7.094797 6.393715 6.344425 26 C 4.694903 10.940157 8.453199 7.340567 7.256304 27 C 6.077210 12.122382 9.470901 8.684451 8.593014 28 C 6.789888 12.336418 9.327580 9.180823 9.108168 29 C 6.342928 11.397564 8.119619 8.450078 8.407165 30 C 5.033559 10.135872 6.914393 7.064084 7.037269 31 C 8.216649 13.649922 10.574497 10.608473 10.528555 32 H 8.332115 5.912240 5.524363 5.651652 6.210790 33 H 4.979718 6.096450 5.626206 2.761938 3.488466 34 H 4.817377 2.564309 4.546799 2.461417 2.020800 35 H 8.147299 2.595704 4.554237 6.133786 5.855816 36 H 3.775402 6.126006 2.213252 3.386471 3.660663 37 H 2.424777 9.276414 7.698529 5.239118 5.130925 38 H 4.401142 10.971282 8.838222 7.182030 7.082162 39 H 6.758583 12.975652 10.496016 9.464322 9.355787 40 H 7.178896 11.755140 8.251172 9.081749 9.052575 41 H 4.994212 9.469379 5.976682 6.639783 6.646346 42 H 4.925330 6.253660 2.344317 3.314299 4.084254 43 H 3.872891 6.761240 3.894721 2.543722 3.487449 6 7 8 9 10 6 N 0.000000 7 N 2.270742 0.000000 8 N 2.198387 1.363910 0.000000 9 N 8.037209 6.970346 6.040089 0.000000 10 N 15.595012 14.409542 13.550115 7.626747 0.000000 11 C 1.364897 1.324125 2.093571 8.051495 15.572786 12 C 1.324566 2.218139 1.351874 6.806568 14.332702 13 C 3.613043 2.450307 1.449815 4.664295 12.116800 14 C 4.388308 3.428298 2.505499 3.796924 11.414428 15 C 4.561789 3.361614 2.990413 4.694209 12.137349 16 C 4.562677 3.910787 3.608895 5.635325 13.004712 17 C 5.290692 4.541032 4.604168 6.680181 13.803695 18 C 5.985474 4.761326 5.093272 6.930899 13.792338 19 C 5.960928 4.300032 4.660731 6.213852 13.009577 20 C 5.277079 3.565691 3.633173 5.095622 12.195651 21 C 5.811811 4.647537 3.791674 2.385433 9.960077 22 C 6.765512 5.870092 4.854156 1.346841 8.930319 23 C 8.471713 7.995279 6.810547 2.311802 7.791414 24 C 8.889597 8.051665 7.005054 1.342348 6.876052 25 C 10.313616 9.362827 8.371070 2.445530 5.400702 26 C 11.300908 10.524598 9.453076 3.727754 4.841859 27 C 12.623018 11.750652 10.723913 4.873302 3.516117 28 C 13.043281 11.944138 11.033218 5.078683 2.596672 29 C 12.204691 10.939569 10.127519 4.232285 3.517498 30 C 10.834919 9.616040 8.775011 2.844642 4.841776 31 C 14.449324 13.298377 12.417969 6.479931 1.163870 32 H 2.156335 2.102913 3.136371 9.009384 16.499740 33 H 2.153224 3.245041 2.137734 6.585312 14.012263 34 H 4.380641 4.267237 3.733704 5.834216 13.225064 35 H 6.814324 5.652283 6.098362 7.866174 14.485084 36 H 6.324832 4.809466 4.209039 2.559792 9.755945 37 H 9.183613 8.888723 7.652918 3.346940 7.723593 38 H 11.139817 10.578713 9.423083 4.085125 5.639529 39 H 13.411831 12.649686 11.575479 5.834870 3.499243 40 H 12.708762 11.289197 10.582633 4.869954 3.500553 41 H 10.255092 8.880729 8.145191 2.485701 5.657809 42 H 4.219303 2.510537 2.057401 4.771879 11.991775 43 H 3.989732 3.243175 2.081200 4.523010 11.796211 11 12 13 14 15 11 C 0.000000 12 C 2.097855 0.000000 13 C 3.487280 2.533073 0.000000 14 C 4.367601 3.299505 1.559949 0.000000 15 C 4.252799 3.831721 2.578905 1.570775 0.000000 16 C 4.427760 4.045323 3.617344 2.577725 1.401542 17 C 4.944754 5.057737 4.761486 3.849465 2.402906 18 C 5.338752 5.808372 5.141906 4.381491 2.810766 19 C 5.168136 5.644192 4.468680 3.879776 2.439619 20 C 4.617323 4.717333 3.187710 2.598335 1.398761 21 C 5.723049 4.671666 2.498951 1.486052 2.456226 22 C 6.867157 5.528858 3.557636 2.580365 3.657041 23 C 8.846567 7.172617 5.619312 4.756435 5.902625 24 C 9.056885 7.609504 5.669602 4.815021 5.817361 25 C 10.423034 9.036160 6.991505 6.187870 7.096969 26 C 11.524937 9.997960 8.111437 7.324925 8.308322 27 C 12.794769 11.323662 9.350149 8.588073 9.508559 28 C 13.071213 11.774079 9.614651 8.875330 9.665350 29 C 12.116808 10.976012 8.696088 7.968697 8.651593 30 C 10.771980 9.605361 7.352678 6.592471 7.317904 31 C 14.447430 13.184059 10.989906 10.272846 11.022341 32 H 1.081500 3.141321 4.475440 5.326801 5.009698 33 H 3.157214 1.079707 2.862735 3.405623 4.219807 34 H 4.569662 3.820704 3.856077 2.805706 2.181775 35 H 6.122081 6.762937 6.214879 5.467010 3.896433 36 H 6.010251 5.286013 2.908066 2.197288 2.686538 37 H 9.667037 7.885511 6.530102 5.704006 6.867437 38 H 11.490588 9.827327 8.153991 7.370799 8.444364 39 H 13.654785 12.101094 10.227736 9.473573 10.438058 40 H 12.512793 11.521013 9.150064 8.461835 9.022399 41 H 10.080141 9.075680 6.725087 5.985000 6.585660 42 H 3.759660 3.343618 1.087051 2.183930 2.840325 43 H 4.118105 2.776434 1.092102 2.162467 3.509302 16 17 18 19 20 16 C 0.000000 17 C 1.389998 0.000000 18 C 2.440743 1.398366 0.000000 19 C 2.810614 2.399745 1.388520 0.000000 20 C 2.397602 2.723537 2.374669 1.371192 0.000000 21 C 3.578143 4.712402 5.019722 4.308527 3.025961 22 C 4.544648 5.718879 6.144913 5.539292 4.329853 23 C 6.512603 7.713192 8.316295 7.866705 6.716286 24 C 6.616566 7.708590 8.082614 7.465920 6.357825 25 C 7.927196 8.931497 9.187056 8.507642 7.476578 26 C 9.050179 10.091595 10.440778 9.830540 8.790026 27 C 10.280435 11.259949 11.519463 10.864041 9.879513 28 C 10.523366 11.401902 11.491956 10.741956 9.839386 29 C 9.580864 10.394730 10.370499 9.549662 8.689991 30 C 8.251744 9.121794 9.164640 8.363377 7.435807 31 C 11.886510 12.717792 12.747311 11.976790 11.126402 32 H 5.087989 5.352101 5.602296 5.501204 5.183160 33 H 4.368042 5.522879 6.420437 6.306673 5.294160 34 H 1.082585 2.133739 3.405929 3.891871 3.399647 35 H 3.404757 2.141289 1.089577 2.180531 3.382085 36 H 3.963996 4.877570 4.875989 3.929584 2.712763 37 H 7.375825 8.584040 9.264657 8.883520 7.746296 38 H 9.090808 10.200157 10.686142 10.165318 9.082274 39 H 11.159044 12.163209 12.483294 11.870462 10.874222 40 H 9.996416 10.713090 10.549728 9.664206 8.896047 41 H 7.589831 8.390876 8.320284 7.446119 6.558995 42 H 4.076654 5.031727 5.114966 4.194392 2.942987 43 H 4.483426 5.720190 6.183064 5.515463 4.197854 21 22 23 24 25 21 C 0.000000 22 C 1.382183 0.000000 23 C 3.805611 2.438568 0.000000 24 C 3.540234 2.236130 1.408846 0.000000 25 C 4.822296 3.621685 2.562538 1.475568 0.000000 26 C 6.043604 4.749423 3.027467 2.514797 1.405286 27 C 7.245553 6.010296 4.415578 3.787288 2.428156 28 C 7.443299 6.358479 5.234129 4.279414 2.804031 29 C 6.495920 5.572447 4.986452 3.768765 2.428381 30 C 5.126609 4.185394 3.809752 2.487807 1.406074 31 C 8.826343 7.775566 6.641385 5.712194 4.236832 32 H 6.657093 7.854192 9.891390 10.057898 11.405308 33 H 4.674272 5.283061 6.611804 7.222323 8.668682 34 H 3.901132 4.644021 6.317733 6.649678 8.023796 35 H 6.058599 7.146112 9.270083 9.004643 10.050599 36 H 1.084082 2.088230 4.471280 3.878162 4.939915 37 H 4.852374 3.501340 1.080825 2.240812 2.946106 38 H 6.226254 4.863759 2.719471 2.752456 2.170101 39 H 8.179204 6.897422 5.066532 4.661864 3.410645 40 H 6.976266 6.213186 5.931731 4.635990 3.411521 41 H 4.499868 3.799424 4.087345 2.679741 2.153192 42 H 2.703826 3.885334 6.094626 5.902697 7.098833 43 H 2.758129 3.451499 5.177326 5.350224 6.665770 26 27 28 29 30 26 C 0.000000 27 C 1.388869 0.000000 28 C 2.416969 1.405009 0.000000 29 C 2.797753 2.434219 1.405896 0.000000 30 C 2.422980 2.797076 2.416470 1.387796 0.000000 31 C 3.726399 2.457324 1.432802 2.458850 3.726332 32 H 12.538074 13.792188 14.021423 13.024130 11.692993 33 H 9.516570 10.870047 11.436188 10.748353 9.379038 34 H 9.032209 10.317090 10.699741 9.870284 8.521689 35 H 11.301133 12.335988 12.256582 11.118100 9.964879 36 H 6.271395 7.347299 7.339190 6.243337 4.940204 37 H 2.888803 4.225217 5.278933 5.317584 4.327437 38 H 1.083855 2.130934 3.390949 3.881476 3.413479 39 H 2.149211 1.083947 2.161464 3.416302 3.881015 40 H 3.881874 3.416053 2.161970 1.084131 2.149133 41 H 3.402122 3.880240 3.400762 2.146192 1.083202 42 H 8.305370 9.458036 9.570879 8.549245 7.259781 43 H 7.677868 8.929930 9.290958 8.479476 7.152527 31 32 33 34 35 31 C 0.000000 32 H 15.384137 0.000000 33 H 12.856596 4.172058 0.000000 34 H 12.089487 5.300534 3.921938 0.000000 35 H 13.470054 6.239383 7.399550 4.269557 0.000000 36 H 8.659917 6.851475 5.457198 4.524087 5.862621 37 H 6.613477 10.726827 7.219428 7.073730 10.204452 38 H 4.586329 12.532364 9.242919 8.944643 11.573792 39 H 2.679917 14.670801 11.581699 11.127677 13.301459 40 H 2.681384 13.371033 11.379976 10.385738 11.240320 41 H 4.602179 10.956132 8.960986 7.973480 9.106168 42 H 10.896732 4.603694 3.842443 4.549416 6.150488 43 H 10.667921 5.145385 2.774385 4.544639 7.264128 36 37 38 39 40 36 H 0.000000 37 H 5.549300 0.000000 38 H 6.626142 2.215097 0.000000 39 H 8.347347 4.664499 2.451798 0.000000 40 H 6.566382 6.342646 4.965564 4.311499 0.000000 41 H 4.134002 4.814715 4.308457 4.964185 2.477398 42 H 2.688962 7.067809 8.478550 10.389392 8.886922 43 H 3.310092 6.007129 7.641936 9.750507 9.011495 41 42 43 41 H 0.000000 42 H 6.525019 0.000000 43 H 6.646141 1.781529 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): 0.3099567 0.0578092 0.0546222 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.95721 -24.70494 -24.70072 -19.19151 -14.43058 Alpha occ. eigenvalues -- -14.37320 -14.36510 -14.34928 -14.33308 -10.30111 Alpha occ. eigenvalues -- -10.28943 -10.27228 -10.27084 -10.26754 -10.26391 Alpha occ. eigenvalues -- -10.25885 -10.25524 -10.25286 -10.24743 -10.24518 Alpha occ. eigenvalues -- -10.23935 -10.23452 -10.22474 -10.22376 -10.22297 Alpha occ. eigenvalues -- -10.21974 -10.21517 -10.20289 -10.19496 -10.16845 Alpha occ. eigenvalues -- -8.01713 -5.98068 -5.97703 -5.97511 -1.21436 Alpha occ. eigenvalues -- -1.20341 -1.08447 -1.06931 -1.00122 -0.92020 Alpha occ. eigenvalues -- -0.91215 -0.88791 -0.86789 -0.85114 -0.84025 Alpha occ. eigenvalues -- -0.83719 -0.80767 -0.77564 -0.77450 -0.74795 Alpha occ. eigenvalues -- -0.73778 -0.72148 -0.67323 -0.66328 -0.63611 Alpha occ. eigenvalues -- -0.63359 -0.61750 -0.60807 -0.60484 -0.59562 Alpha occ. eigenvalues -- -0.58126 -0.56963 -0.55012 -0.54727 -0.53233 Alpha occ. eigenvalues -- -0.52337 -0.51514 -0.50479 -0.49599 -0.49306 Alpha occ. eigenvalues -- -0.48037 -0.47153 -0.46292 -0.46114 -0.45520 Alpha occ. eigenvalues -- -0.45301 -0.44610 -0.44262 -0.43621 -0.43375 Alpha occ. eigenvalues -- -0.42809 -0.42425 -0.41959 -0.41532 -0.41130 Alpha occ. eigenvalues -- -0.40872 -0.39101 -0.38568 -0.37610 -0.37424 Alpha occ. eigenvalues -- -0.37370 -0.36567 -0.35957 -0.34647 -0.34335 Alpha occ. eigenvalues -- -0.33680 -0.32554 -0.32372 -0.31589 -0.31072 Alpha occ. eigenvalues -- -0.29580 -0.28676 -0.27963 -0.27274 -0.26014 Alpha occ. eigenvalues -- -0.25482 -0.23408 -0.18826 Alpha virt. eigenvalues -- -0.15737 -0.07753 -0.02882 -0.01965 -0.00394 Alpha virt. eigenvalues -- -0.00068 0.00213 0.01117 0.02337 0.02949 Alpha virt. eigenvalues -- 0.04522 0.05772 0.07801 0.09342 0.09560 Alpha virt. eigenvalues -- 0.10148 0.11232 0.12095 0.12969 0.13190 Alpha virt. eigenvalues -- 0.14121 0.14532 0.14764 0.15731 0.16112 Alpha virt. eigenvalues -- 0.16705 0.16739 0.16859 0.17773 0.18171 Alpha virt. eigenvalues -- 0.19257 0.19681 0.19920 0.20892 0.21429 Alpha virt. eigenvalues -- 0.22465 0.23139 0.24035 0.24702 0.25649 Alpha virt. eigenvalues -- 0.26506 0.28016 0.28715 0.29349 0.29867 Alpha virt. eigenvalues -- 0.31444 0.31820 0.33489 0.33764 0.34382 Alpha virt. eigenvalues -- 0.35468 0.36400 0.37708 0.38946 0.39206 Alpha virt. eigenvalues -- 0.40252 0.41760 0.43370 0.44083 0.46053 Alpha virt. eigenvalues -- 0.46661 0.47442 0.48068 0.48430 0.49016 Alpha virt. eigenvalues -- 0.49426 0.50408 0.51057 0.52313 0.52611 Alpha virt. eigenvalues -- 0.52958 0.53180 0.53591 0.53841 0.54382 Alpha virt. eigenvalues -- 0.54881 0.55112 0.55957 0.56636 0.56767 Alpha virt. eigenvalues -- 0.57319 0.57749 0.58292 0.58530 0.58964 Alpha virt. eigenvalues -- 0.59219 0.60150 0.60427 0.60964 0.61116 Alpha virt. eigenvalues -- 0.62733 0.62855 0.63639 0.64182 0.64567 Alpha virt. eigenvalues -- 0.64914 0.65100 0.65421 0.65801 0.66548 Alpha virt. eigenvalues -- 0.68600 0.69010 0.69180 0.70110 0.70858 Alpha virt. eigenvalues -- 0.71060 0.71674 0.72672 0.73653 0.74709 Alpha virt. eigenvalues -- 0.74808 0.75915 0.76184 0.76441 0.77127 Alpha virt. eigenvalues -- 0.77812 0.78038 0.78359 0.78875 0.79215 Alpha virt. eigenvalues -- 0.80634 0.81008 0.81798 0.81995 0.82207 Alpha virt. eigenvalues -- 0.82555 0.83322 0.84492 0.84716 0.85256 Alpha virt. eigenvalues -- 0.85616 0.86455 0.86554 0.87359 0.87657 Alpha virt. eigenvalues -- 0.88590 0.88909 0.89231 0.90239 0.91202 Alpha virt. eigenvalues -- 0.91532 0.92674 0.93284 0.93717 0.95047 Alpha virt. eigenvalues -- 0.96031 0.96716 0.97663 0.98219 0.99605 Alpha virt. eigenvalues -- 1.00286 1.01489 1.02852 1.04354 1.05113 Alpha virt. eigenvalues -- 1.06735 1.08329 1.10103 1.10463 1.11624 Alpha virt. eigenvalues -- 1.12160 1.13915 1.15011 1.15298 1.17316 Alpha virt. eigenvalues -- 1.18297 1.19273 1.21237 1.21450 1.21823 Alpha virt. eigenvalues -- 1.22647 1.23793 1.24450 1.24520 1.26532 Alpha virt. eigenvalues -- 1.26911 1.28713 1.29494 1.30043 1.30704 Alpha virt. eigenvalues -- 1.31050 1.31885 1.34110 1.34610 1.34897 Alpha virt. eigenvalues -- 1.35954 1.36406 1.36878 1.37214 1.37415 Alpha virt. eigenvalues -- 1.39015 1.39375 1.40156 1.41205 1.41732 Alpha virt. eigenvalues -- 1.43001 1.43384 1.44734 1.45476 1.46354 Alpha virt. eigenvalues -- 1.46578 1.47740 1.48419 1.48882 1.49990 Alpha virt. eigenvalues -- 1.50345 1.51753 1.52061 1.53667 1.53961 Alpha virt. eigenvalues -- 1.56336 1.57646 1.60722 1.62032 1.63497 Alpha virt. eigenvalues -- 1.65043 1.65744 1.67617 1.69413 1.70870 Alpha virt. eigenvalues -- 1.71994 1.73587 1.74219 1.75689 1.76014 Alpha virt. eigenvalues -- 1.76739 1.77497 1.78428 1.79053 1.79820 Alpha virt. eigenvalues -- 1.80569 1.81017 1.82106 1.82568 1.83601 Alpha virt. eigenvalues -- 1.84326 1.85605 1.86610 1.87101 1.87711 Alpha virt. eigenvalues -- 1.88220 1.90343 1.90510 1.91140 1.91387 Alpha virt. eigenvalues -- 1.91843 1.92718 1.93373 1.94097 1.94697 Alpha virt. eigenvalues -- 1.95492 1.95652 1.96087 1.96963 1.98332 Alpha virt. eigenvalues -- 1.99137 2.00368 2.01539 2.01545 2.02346 Alpha virt. eigenvalues -- 2.03686 2.04360 2.05406 2.05437 2.05847 Alpha virt. eigenvalues -- 2.07425 2.08299 2.08762 2.09648 2.10356 Alpha virt. eigenvalues -- 2.11063 2.12064 2.13317 2.14644 2.15797 Alpha virt. eigenvalues -- 2.17890 2.18949 2.20686 2.21535 2.23262 Alpha virt. eigenvalues -- 2.23516 2.24947 2.25616 2.26753 2.26928 Alpha virt. eigenvalues -- 2.27457 2.28580 2.29298 2.29887 2.30158 Alpha virt. eigenvalues -- 2.30825 2.31548 2.33320 2.34239 2.35695 Alpha virt. eigenvalues -- 2.36520 2.37601 2.38503 2.39041 2.39400 Alpha virt. eigenvalues -- 2.40988 2.42218 2.42440 2.43310 2.44052 Alpha virt. eigenvalues -- 2.46149 2.46439 2.46938 2.48087 2.48356 Alpha virt. eigenvalues -- 2.48479 2.49829 2.51006 2.51342 2.52111 Alpha virt. eigenvalues -- 2.53679 2.54676 2.56321 2.57970 2.58539 Alpha virt. eigenvalues -- 2.58634 2.59298 2.60505 2.61419 2.62094 Alpha virt. eigenvalues -- 2.62617 2.63183 2.63349 2.64826 2.65301 Alpha virt. eigenvalues -- 2.66245 2.67076 2.68642 2.68857 2.69915 Alpha virt. eigenvalues -- 2.70928 2.73326 2.74760 2.75895 2.76590 Alpha virt. eigenvalues -- 2.79199 2.80195 2.80903 2.82027 2.82267 Alpha virt. eigenvalues -- 2.83656 2.85884 2.87461 2.89321 2.92408 Alpha virt. eigenvalues -- 2.93848 2.95019 2.96373 2.97021 3.02559 Alpha virt. eigenvalues -- 3.04068 3.05063 3.05512 3.07411 3.10916 Alpha virt. eigenvalues -- 3.13068 3.15152 3.16695 3.18017 3.19847 Alpha virt. eigenvalues -- 3.24161 3.24807 3.29044 3.31396 3.34624 Alpha virt. eigenvalues -- 3.37485 3.39895 3.40543 3.42595 3.43138 Alpha virt. eigenvalues -- 3.46781 3.49482 3.50238 3.55246 3.66083 Alpha virt. eigenvalues -- 3.76889 3.81647 3.92268 4.01231 4.01992 Alpha virt. eigenvalues -- 4.03432 4.05891 4.09618 4.10517 4.12749 Alpha virt. eigenvalues -- 4.13210 4.15144 4.16493 4.19846 4.20338 Alpha virt. eigenvalues -- 4.26530 4.29554 4.31876 4.35995 4.39648 Alpha virt. eigenvalues -- 4.40616 4.41043 4.44795 4.51237 4.60416 Alpha virt. eigenvalues -- 4.62250 4.68461 4.75717 4.88275 5.14477 Alpha virt. eigenvalues -- 5.41967 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.239634 -0.000000 -0.000003 0.025162 -0.000248 0.000000 2 F -0.000000 9.114972 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.157168 0.000010 0.000001 0.000000 4 O 0.025162 0.000000 0.000010 8.202570 0.284493 -0.000043 5 H -0.000248 0.000000 0.000001 0.284493 0.390422 0.000003 6 N 0.000000 0.000000 0.000000 -0.000043 0.000003 6.760722 7 N 0.000000 0.000000 -0.000081 0.000077 0.000002 -0.066331 8 N -0.000027 -0.000000 -0.000295 -0.002579 -0.000137 -0.074127 9 N -0.076473 -0.000000 -0.000007 0.000193 0.000002 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000004 0.000008 0.000000 0.448377 12 C -0.000002 -0.000000 -0.000008 0.004290 -0.000314 0.502637 13 C -0.000122 0.000000 -0.004061 -0.062115 0.007982 0.005691 14 C -0.002776 -0.000018 -0.002172 0.192786 -0.024620 -0.000029 15 C 0.000819 0.004278 -0.059868 -0.034266 -0.005228 -0.000077 16 C -0.000061 -0.042238 0.001921 -0.003061 0.004132 -0.000168 17 C -0.000009 0.274325 0.000182 0.000835 -0.000057 -0.000007 18 C 0.000001 -0.043586 0.001660 -0.000003 -0.000027 0.000000 19 C -0.000002 0.004031 -0.037924 -0.000079 0.000008 0.000000 20 C -0.000055 -0.000002 0.235215 0.002378 0.000357 0.000008 21 C -0.068606 0.000000 -0.003447 -0.051303 -0.003201 -0.000000 22 C 0.259291 0.000000 0.000835 -0.008948 0.001094 0.000000 23 C 0.307769 0.000000 0.000000 0.000559 -0.000141 0.000000 24 C -0.061084 0.000000 -0.000000 0.000022 -0.000004 0.000000 25 C 0.002919 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000146 -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 0.000127 -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 -0.042218 33 H 0.000042 -0.000000 0.000000 0.004679 -0.000169 -0.031664 34 H -0.000074 -0.001109 -0.000017 0.007933 0.001310 -0.000001 35 H -0.000000 0.000042 -0.000013 -0.000000 -0.000000 0.000000 36 H 0.004756 -0.000000 0.020511 0.002856 -0.000029 -0.000000 37 H -0.028111 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000023 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 0.000098 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000023 -0.000000 0.014582 0.002975 -0.000208 -0.000185 43 H 0.001149 -0.000000 0.000152 -0.001441 -0.000271 0.000114 7 8 9 10 11 12 1 S 0.000000 -0.000027 -0.076473 -0.000000 -0.000000 -0.000002 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 3 F -0.000081 -0.000295 -0.000007 0.000000 0.000004 -0.000008 4 O 0.000077 -0.002579 0.000193 0.000000 0.000008 0.004290 5 H 0.000002 -0.000137 0.000002 0.000000 0.000000 -0.000314 6 N -0.066331 -0.074127 -0.000000 0.000000 0.448377 0.502637 7 N 6.798761 0.281553 -0.000000 0.000000 0.464695 -0.099442 8 N 0.281553 6.682203 0.000000 0.000000 -0.108371 0.383720 9 N -0.000000 0.000000 6.945587 -0.000000 0.000000 -0.000000 10 N 0.000000 0.000000 -0.000000 6.730468 0.000000 0.000000 11 C 0.464695 -0.108371 0.000000 0.000000 4.684960 -0.113471 12 C -0.099442 0.383720 -0.000000 0.000000 -0.113471 4.675592 13 C -0.048136 0.247304 -0.000028 0.000000 0.008204 -0.041359 14 C 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-0.005962 -0.012057 -0.000182 -0.000175 -0.012766 -0.000000 25 C -0.005876 -0.035531 0.002960 0.003150 -0.040616 -0.000000 26 C 0.002537 0.367762 -0.029476 0.000541 0.004899 0.000000 27 C 0.000100 -0.032413 0.374720 0.004330 0.000486 -0.000000 28 C 0.000000 0.003614 -0.040684 -0.041548 0.003813 0.000000 29 C 0.000002 0.000551 0.004235 0.375387 -0.036037 0.000000 30 C -0.000209 0.004850 0.000615 -0.029843 0.372564 0.000000 31 C 0.000000 -0.000219 -0.006357 -0.006496 -0.000199 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000019 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000094 34 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000083 0.000594 37 H 0.471898 0.002285 -0.000002 0.000000 -0.000009 0.000000 38 H 0.002285 0.572480 -0.004970 0.000015 -0.000138 0.000000 39 H -0.000002 -0.004970 0.558808 -0.000139 0.000015 0.000000 40 H 0.000000 0.000015 -0.000139 0.560437 -0.004931 0.000000 41 H -0.000009 -0.000138 0.000015 -0.004931 0.560467 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.527481 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.020344 43 1 S 0.001149 2 F -0.000000 3 F 0.000152 4 O -0.001441 5 H -0.000271 6 N 0.000114 7 N 0.002610 8 N -0.035503 9 N -0.000031 10 N 0.000000 11 C -0.000221 12 C -0.001108 13 C 0.378400 14 C -0.037343 15 C 0.005477 16 C -0.000003 17 C -0.000000 18 C -0.000000 19 C 0.000000 20 C 0.000032 21 C -0.002647 22 C 0.001284 23 C -0.000004 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C 0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C -0.000000 32 H 0.000006 33 H 0.001302 34 H -0.000008 35 H -0.000000 36 H 0.000073 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.020344 43 H 0.541642 Mulliken charges: 1 1 S 0.395730 2 F -0.310696 3 F -0.324345 4 O -0.567988 5 H 0.344848 6 N -0.502701 7 N -0.295729 8 N -0.268860 9 N -0.488659 10 N -0.526020 11 C 0.211891 12 C 0.291689 13 C -0.026097 14 C 0.183980 15 C 0.029872 16 C -0.206986 17 C 0.343557 18 C -0.193075 19 C -0.210216 20 C 0.275820 21 C -0.055873 22 C 0.087945 23 C -0.293186 24 C 0.290955 25 C 0.097471 26 C -0.128311 27 C -0.089317 28 C 0.099095 29 C -0.083493 30 C -0.111334 31 C 0.261682 32 H 0.132631 33 H 0.158768 34 H 0.118343 35 H 0.104211 36 H 0.179536 37 H 0.200750 38 H 0.128909 39 H 0.139892 40 H 0.138728 41 H 0.135528 42 H 0.164371 43 H 0.166685 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.395730 2 F -0.310696 3 F -0.324345 4 O -0.223141 6 N -0.502701 7 N -0.295729 8 N -0.268860 9 N -0.488659 10 N -0.526020 11 C 0.344522 12 C 0.450457 13 C 0.304960 14 C 0.183980 15 C 0.029872 16 C -0.088643 17 C 0.343557 18 C -0.088864 19 C -0.210216 20 C 0.275820 21 C 0.123663 22 C 0.087945 23 C -0.092437 24 C 0.290955 25 C 0.097471 26 C 0.000598 27 C 0.050576 28 C 0.099095 29 C 0.055234 30 C 0.024195 31 C 0.261682 Electronic spatial extent (au): = 102072.5417 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3916 Y= -10.6178 Z= 8.3988 Tot= 13.5437 Quadrupole moment (field-independent basis, Debye-Ang): XX= -183.6959 YY= -337.5362 ZZ= -158.3088 XY= -9.8471 XZ= 41.6720 YZ= -27.2102 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 42.8177 YY= -111.0226 ZZ= 68.2049 XY= -9.8471 XZ= 41.6720 YZ= -27.2102 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1161.1846 YYY= -5941.6685 ZZZ= -4948.0080 XYY= -559.9754 XXY= -1404.7749 XXZ= -1143.7460 XZZ= 104.9486 YZZ= -2173.5375 YYZ= -2019.5415 XYZ= 211.0563 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7916.5861 YYYY= -84497.3078 ZZZZ= -109078.3731 XXXY= -8383.5518 XXXZ= -5443.7736 YYYX= -10651.5662 YYYZ= -38231.4398 ZZZX= -609.6362 ZZZY= -50486.7942 XXYY= -12484.5780 XXZZ= -12330.0290 YYZZ= -34968.8775 XXYZ= -8967.3298 YYXZ= -923.5337 ZZXY= 236.4249 N-N= 2.787718755785D+03 E-N=-9.681058445127D+03 KE= 1.741313152105D+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=methanol)\\gaussian input\\0,1\S,2.176906 6906,5.3339464453,7.7297207046\F,-0.3505105509,7.4485144226,1.36793545 19\F,2.9024338733,10.1735720811,4.8086608478\O,2.6712029507,5.92259776 12,5.0142925367\H,1.7229627295,5.7267073027,4.969841582\N,5.2562942989 ,6.0503880397,1.6670118447\N,4.9603202625,8.1306268656,2.5279851235\N, 4.7569460185,7.180637423,3.4852785014\N,1.8537792239,7.7206814052,8.75 43058028\N,-0.0515098056,9.1520954836,15.9991793888\C,5.2557428343,7.4 000831397,1.4638714026\C,4.9351777272,5.9528308382,2.9483554032\C,4.37 73961282,7.5478456715,4.8354875756\C,2.8587272517,7.3255376537,5.11417 25842\C,1.9774438862,8.1110293567,4.077989395\C,1.1695297169,7.4142728 694,3.1690752123\C,0.4283539139,8.1366913447,2.2412480429\C,0.42120174 74,9.5348817588,2.2202600174\C,1.2473029135,10.2229360195,3.0989666743 \C,2.0106103447,9.5062587689,3.9843500159\C,2.5029499672,7.8403785327, 6.462027382\C,2.1701518254,7.1177234146,7.5922685561\C,1.7603677882,5. 4925696628,9.3635858601\C,1.6303983569,6.8426267845,9.7447701989\C,1.2 715578552,7.3173425932,11.0950222386\C,1.0883939283,6.4244282864,12.16 45940287\C,0.748243499,6.8915067305,13.4275632834\C,0.5856715477,8.270 6176146,13.6412777302\C,0.7683343735,9.1728033138,12.578621573\C,1.107 9631868,8.6955434152,11.3205068643\C,0.2341872173,8.7568136103,14.9424 281546\H,5.4849897206,7.8557406125,0.5102132886\H,4.82178816,5.0441761 912,3.5204186206\H,1.1378955651,6.3327518121,3.1329861262\H,-0.2687620 147,10.037032151,1.542784864\H,2.5023272535,8.9173076789,6.586355512\H ,1.6218732147,4.6139631649,9.9776323343\H,1.2129109675,5.3569781985,12 .0239299037\H,0.6094457724,6.1959763377,14.2472669508\H,0.6432236837,1 0.236875554,12.7442644688\H,1.2492571669,9.3859604941,10.4978964721\H, 4.6291434014,8.5964169176,4.9726032082\H,4.9423754081,6.9383312777,5.5 43991273\\Version=ES64L-G16RevA.03\HF=-1754.7519361\RMSD=7.317e-10\RMS F=7.129e-07\Dipole=0.1540706,-4.1773805,3.3043536\Quadrupole=31.833921 1,-82.5425641,50.708643,-7.3210995,30.9820862,-20.2301257\PG=C01 [X(C2 1H13F2N5O1S1)]\\@ Once you get people laughing, they're listening and you can tell them almost anything. -- Herb Gardner Job cpu time: 0 days 7 hours 58 minutes 7.4 seconds. Elapsed time: 0 days 1 hours 59 minutes 41.4 seconds. File lengths (MBytes): RWF= 357 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Tue Mar 28 11:19:21 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-67606.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.1769066906,5.3339464453,7.7297207046 F,0,-0.3505105509,7.4485144226,1.3679354519 F,0,2.9024338733,10.1735720811,4.8086608478 O,0,2.6712029507,5.9225977612,5.0142925367 H,0,1.7229627295,5.7267073027,4.969841582 N,0,5.2562942989,6.0503880397,1.6670118447 N,0,4.9603202625,8.1306268656,2.5279851235 N,0,4.7569460185,7.180637423,3.4852785014 N,0,1.8537792239,7.7206814052,8.7543058028 N,0,-0.0515098056,9.1520954836,15.9991793888 C,0,5.2557428343,7.4000831397,1.4638714026 C,0,4.9351777272,5.9528308382,2.9483554032 C,0,4.3773961282,7.5478456715,4.8354875756 C,0,2.8587272517,7.3255376537,5.1141725842 C,0,1.9774438862,8.1110293567,4.077989395 C,0,1.1695297169,7.4142728694,3.1690752123 C,0,0.4283539139,8.1366913447,2.2412480429 C,0,0.4212017474,9.5348817588,2.2202600174 C,0,1.2473029135,10.2229360195,3.0989666743 C,0,2.0106103447,9.5062587689,3.9843500159 C,0,2.5029499672,7.8403785327,6.462027382 C,0,2.1701518254,7.1177234146,7.5922685561 C,0,1.7603677882,5.4925696628,9.3635858601 C,0,1.6303983569,6.8426267845,9.7447701989 C,0,1.2715578552,7.3173425932,11.0950222386 C,0,1.0883939283,6.4244282864,12.1645940287 C,0,0.748243499,6.8915067305,13.4275632834 C,0,0.5856715477,8.2706176146,13.6412777302 C,0,0.7683343735,9.1728033138,12.578621573 C,0,1.1079631868,8.6955434152,11.3205068643 C,0,0.2341872173,8.7568136103,14.9424281546 H,0,5.4849897206,7.8557406125,0.5102132886 H,0,4.82178816,5.0441761912,3.5204186206 H,0,1.1378955651,6.3327518121,3.1329861262 H,0,-0.2687620147,10.037032151,1.542784864 H,0,2.5023272535,8.9173076789,6.586355512 H,0,1.6218732147,4.6139631649,9.9776323343 H,0,1.2129109675,5.3569781985,12.0239299037 H,0,0.6094457724,6.1959763377,14.2472669508 H,0,0.6432236837,10.236875554,12.7442644688 H,0,1.2492571669,9.3859604941,10.4978964721 H,0,4.6291434014,8.5964169176,4.9726032082 H,0,4.9423754081,6.9383312777,5.543991273 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7891 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.6936 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.3575 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.3857 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.9693 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.4189 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3649 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.3246 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3639 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.3241 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.3519 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4498 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3468 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3423 calculate D2E/DX2 analytically ! ! R15 R(10,31) 1.1639 calculate D2E/DX2 analytically ! ! R16 R(11,32) 1.0815 calculate D2E/DX2 analytically ! ! R17 R(12,33) 1.0797 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.5599 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.0871 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.0921 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5708 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.4861 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.4015 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.3988 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.39 calculate D2E/DX2 analytically ! ! R26 R(16,34) 1.0826 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.3984 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3885 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0896 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.3712 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.3822 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.0841 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.4088 calculate D2E/DX2 analytically ! ! R34 R(23,37) 1.0808 calculate D2E/DX2 analytically ! ! R35 R(24,25) 1.4756 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.4053 calculate D2E/DX2 analytically ! ! R37 R(25,30) 1.4061 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.3889 calculate D2E/DX2 analytically ! ! R39 R(26,38) 1.0839 calculate D2E/DX2 analytically ! ! R40 R(27,28) 1.405 calculate D2E/DX2 analytically ! ! R41 R(27,39) 1.0839 calculate D2E/DX2 analytically ! ! R42 R(28,29) 1.4059 calculate D2E/DX2 analytically ! ! R43 R(28,31) 1.4328 calculate D2E/DX2 analytically ! ! R44 R(29,30) 1.3878 calculate D2E/DX2 analytically ! ! R45 R(29,40) 1.0841 calculate D2E/DX2 analytically ! ! R46 R(30,41) 1.0832 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 88.8429 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 109.4107 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.5158 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 102.3004 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.5224 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 121.0828 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 129.3779 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 112.5114 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 115.2176 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.2149 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.5661 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.4432 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 126.8689 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.6878 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 112.6528 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.527 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 109.1104 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 109.9006 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 107.9512 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.677 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 104.8915 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 111.9531 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 112.0087 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 110.9216 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 110.2269 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 106.9028 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 120.173 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 121.9826 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 117.7837 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 118.8083 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 122.3514 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 118.7757 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 118.1559 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.6222 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 122.1682 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 118.8768 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 118.254 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 122.8102 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 118.739 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 117.1161 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 119.3853 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 123.4613 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 128.1837 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 116.636 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 115.1802 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.393 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.6761 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 121.8713 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 111.9298 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.2303 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 127.8391 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 114.32 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 120.3461 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 125.332 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.5839 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.3655 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 119.0506 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.6871 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.7991 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.5134 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.786 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.2145 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 119.9995 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 119.9921 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 119.9732 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 120.0346 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.758 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 119.9578 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.2841 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.726 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 119.1953 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 120.0786 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 180.0188 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 179.9881 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.389 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 176.8321 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) 0.0957 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.7758 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -166.8558 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -46.4865 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 73.5825 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.1184 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.6918 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.2304 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) 179.7821 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.1824 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -178.8178 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) 0.0388 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.5423 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 0.2737 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) -179.7381 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 178.7618 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -1.2501 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 102.4934 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -18.7454 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -137.6355 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -75.8427 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 162.9186 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 44.0285 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 0.5871 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -176.7549 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.5239 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) 179.9449 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 64.7558 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -56.2954 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -174.4979 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -175.3675 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 63.5813 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -54.6212 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -55.7829 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -176.8341 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 64.9634 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -2.1475 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -179.2503 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 114.6431 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -62.4598 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -125.1565 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 57.7406 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 7.2871 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -172.7963 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -109.094 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 70.8226 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 130.2616 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -49.8218 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -178.315 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) -1.2747 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -1.0925 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 175.9478 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) 2.76 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) -179.4779 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -174.4091 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 3.353 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) -179.945 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -2.6212 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 2.9075 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -179.7688 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -178.5018 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 4.2153 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 4.2126 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -173.0704 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -1.97 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 175.1823 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 175.9187 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -1.7952 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 3.7205 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) -179.3052 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -176.1972 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) 0.7772 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.2179 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.722 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -179.4321 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) 0.072 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -177.224 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 2.785 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 3.2996 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -176.6913 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) -179.8758 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 0.3607 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.1152 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -179.6483 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) 179.8842 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) -0.0508 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.107 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) 179.958 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) -0.0379 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.9607 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.731 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.1918 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.0493 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) 179.971 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.8737 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.106 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) 0.0574 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) -179.9702 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) -179.9629 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) 0.0095 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.0215 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) 179.956 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.9508 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) -0.0163 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 2.176907 5.333946 7.729721 2 9 0 -0.350511 7.448514 1.367935 3 9 0 2.902434 10.173572 4.808661 4 8 0 2.671203 5.922598 5.014293 5 1 0 1.722963 5.726707 4.969842 6 7 0 5.256294 6.050388 1.667012 7 7 0 4.960320 8.130627 2.527985 8 7 0 4.756946 7.180637 3.485279 9 7 0 1.853779 7.720681 8.754306 10 7 0 -0.051510 9.152095 15.999179 11 6 0 5.255743 7.400083 1.463871 12 6 0 4.935178 5.952831 2.948355 13 6 0 4.377396 7.547846 4.835488 14 6 0 2.858727 7.325538 5.114173 15 6 0 1.977444 8.111029 4.077989 16 6 0 1.169530 7.414273 3.169075 17 6 0 0.428354 8.136691 2.241248 18 6 0 0.421202 9.534882 2.220260 19 6 0 1.247303 10.222936 3.098967 20 6 0 2.010610 9.506259 3.984350 21 6 0 2.502950 7.840379 6.462027 22 6 0 2.170152 7.117723 7.592269 23 6 0 1.760368 5.492570 9.363586 24 6 0 1.630398 6.842627 9.744770 25 6 0 1.271558 7.317343 11.095022 26 6 0 1.088394 6.424428 12.164594 27 6 0 0.748243 6.891507 13.427563 28 6 0 0.585672 8.270618 13.641278 29 6 0 0.768334 9.172803 12.578622 30 6 0 1.107963 8.695543 11.320507 31 6 0 0.234187 8.756814 14.942428 32 1 0 5.484990 7.855741 0.510213 33 1 0 4.821788 5.044176 3.520419 34 1 0 1.137896 6.332752 3.132986 35 1 0 -0.268762 10.037032 1.542785 36 1 0 2.502327 8.917308 6.586356 37 1 0 1.621873 4.613963 9.977632 38 1 0 1.212911 5.356978 12.023930 39 1 0 0.609446 6.195976 14.247267 40 1 0 0.643224 10.236876 12.744264 41 1 0 1.249257 9.385960 10.497896 42 1 0 4.629143 8.596417 4.972603 43 1 0 4.942375 6.938331 5.543991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164604 0.000000 3 F 5.699207 5.463166 0.000000 4 O 2.822125 4.975449 4.262222 0.000000 5 H 2.824404 4.498626 4.603448 0.969282 0.000000 6 N 6.837569 5.786231 5.693089 4.231231 4.847462 7 N 6.528925 5.478678 3.689174 4.036976 4.714019 8 N 5.299260 5.535432 3.761411 2.875912 3.677349 9 N 2.617382 7.713069 4.762821 4.229537 4.279628 10 N 9.376996 14.733122 11.618817 11.769051 11.684534 11 C 7.280729 5.607283 4.941449 4.633390 5.250957 12 C 5.554505 5.716056 5.040579 3.065060 3.802087 13 C 4.256770 5.864033 3.011756 2.363154 3.221896 14 C 3.357441 4.934432 2.864707 1.418937 1.966482 15 C 4.592071 3.633551 2.375620 2.479354 2.558350 16 C 5.112930 2.357074 3.647592 2.808014 2.529214 17 C 6.405946 1.357532 4.106283 4.197899 3.863840 18 C 7.147343 2.382210 3.642013 5.090945 4.874113 19 C 6.797813 3.639628 2.380115 4.918219 4.893107 20 C 5.609246 4.081033 1.385693 3.786792 3.916496 21 C 2.827641 5.851971 2.887386 2.408761 2.702333 22 C 1.789078 6.723502 4.197966 2.885366 3.002004 23 C 1.693571 8.497762 6.630493 4.464403 4.400137 24 C 2.575891 8.629163 6.089207 4.930228 4.904466 25 C 4.009834 9.862278 7.094797 6.393715 6.344425 26 C 4.694903 10.940157 8.453199 7.340567 7.256304 27 C 6.077210 12.122382 9.470901 8.684451 8.593014 28 C 6.789888 12.336418 9.327580 9.180823 9.108168 29 C 6.342928 11.397564 8.119619 8.450078 8.407165 30 C 5.033559 10.135872 6.914393 7.064084 7.037269 31 C 8.216649 13.649922 10.574497 10.608473 10.528555 32 H 8.332115 5.912240 5.524363 5.651652 6.210790 33 H 4.979718 6.096450 5.626206 2.761938 3.488466 34 H 4.817377 2.564309 4.546799 2.461417 2.020800 35 H 8.147299 2.595704 4.554237 6.133786 5.855816 36 H 3.775402 6.126006 2.213252 3.386471 3.660663 37 H 2.424777 9.276414 7.698529 5.239118 5.130925 38 H 4.401142 10.971282 8.838222 7.182030 7.082162 39 H 6.758583 12.975652 10.496016 9.464322 9.355787 40 H 7.178896 11.755140 8.251172 9.081749 9.052575 41 H 4.994212 9.469379 5.976682 6.639783 6.646346 42 H 4.925330 6.253660 2.344317 3.314299 4.084254 43 H 3.872891 6.761240 3.894721 2.543722 3.487449 6 7 8 9 10 6 N 0.000000 7 N 2.270742 0.000000 8 N 2.198387 1.363910 0.000000 9 N 8.037209 6.970346 6.040089 0.000000 10 N 15.595012 14.409542 13.550115 7.626747 0.000000 11 C 1.364897 1.324125 2.093571 8.051495 15.572786 12 C 1.324566 2.218139 1.351874 6.806568 14.332702 13 C 3.613043 2.450307 1.449815 4.664295 12.116800 14 C 4.388308 3.428298 2.505499 3.796924 11.414428 15 C 4.561789 3.361614 2.990413 4.694209 12.137349 16 C 4.562677 3.910787 3.608895 5.635325 13.004712 17 C 5.290692 4.541032 4.604168 6.680181 13.803695 18 C 5.985474 4.761326 5.093272 6.930899 13.792338 19 C 5.960928 4.300032 4.660731 6.213852 13.009577 20 C 5.277079 3.565691 3.633173 5.095622 12.195651 21 C 5.811811 4.647537 3.791674 2.385433 9.960077 22 C 6.765512 5.870092 4.854156 1.346841 8.930319 23 C 8.471713 7.995279 6.810547 2.311802 7.791414 24 C 8.889597 8.051665 7.005054 1.342348 6.876052 25 C 10.313616 9.362827 8.371070 2.445530 5.400702 26 C 11.300908 10.524598 9.453076 3.727754 4.841859 27 C 12.623018 11.750652 10.723913 4.873302 3.516117 28 C 13.043281 11.944138 11.033218 5.078683 2.596672 29 C 12.204691 10.939569 10.127519 4.232285 3.517498 30 C 10.834919 9.616040 8.775011 2.844642 4.841776 31 C 14.449324 13.298377 12.417969 6.479931 1.163870 32 H 2.156335 2.102913 3.136371 9.009384 16.499740 33 H 2.153224 3.245041 2.137734 6.585312 14.012263 34 H 4.380641 4.267237 3.733704 5.834216 13.225064 35 H 6.814324 5.652283 6.098362 7.866174 14.485084 36 H 6.324832 4.809466 4.209039 2.559792 9.755945 37 H 9.183613 8.888723 7.652918 3.346940 7.723593 38 H 11.139817 10.578713 9.423083 4.085125 5.639529 39 H 13.411831 12.649686 11.575479 5.834870 3.499243 40 H 12.708762 11.289197 10.582633 4.869954 3.500553 41 H 10.255092 8.880729 8.145191 2.485701 5.657809 42 H 4.219303 2.510537 2.057401 4.771879 11.991775 43 H 3.989732 3.243175 2.081200 4.523010 11.796211 11 12 13 14 15 11 C 0.000000 12 C 2.097855 0.000000 13 C 3.487280 2.533073 0.000000 14 C 4.367601 3.299505 1.559949 0.000000 15 C 4.252799 3.831721 2.578905 1.570775 0.000000 16 C 4.427760 4.045323 3.617344 2.577725 1.401542 17 C 4.944754 5.057737 4.761486 3.849465 2.402906 18 C 5.338752 5.808372 5.141906 4.381491 2.810766 19 C 5.168136 5.644192 4.468680 3.879776 2.439619 20 C 4.617323 4.717333 3.187710 2.598335 1.398761 21 C 5.723049 4.671666 2.498951 1.486052 2.456226 22 C 6.867157 5.528858 3.557636 2.580365 3.657041 23 C 8.846567 7.172617 5.619312 4.756435 5.902625 24 C 9.056885 7.609504 5.669602 4.815021 5.817361 25 C 10.423034 9.036160 6.991505 6.187870 7.096969 26 C 11.524937 9.997960 8.111437 7.324925 8.308322 27 C 12.794769 11.323662 9.350149 8.588073 9.508559 28 C 13.071213 11.774079 9.614651 8.875330 9.665350 29 C 12.116808 10.976012 8.696088 7.968697 8.651593 30 C 10.771980 9.605361 7.352678 6.592471 7.317904 31 C 14.447430 13.184059 10.989906 10.272846 11.022341 32 H 1.081500 3.141321 4.475440 5.326801 5.009698 33 H 3.157214 1.079707 2.862735 3.405623 4.219807 34 H 4.569662 3.820704 3.856077 2.805706 2.181775 35 H 6.122081 6.762937 6.214879 5.467010 3.896433 36 H 6.010251 5.286013 2.908066 2.197288 2.686538 37 H 9.667037 7.885511 6.530102 5.704006 6.867437 38 H 11.490588 9.827327 8.153991 7.370799 8.444364 39 H 13.654785 12.101094 10.227736 9.473573 10.438058 40 H 12.512793 11.521013 9.150064 8.461835 9.022399 41 H 10.080141 9.075680 6.725087 5.985000 6.585660 42 H 3.759660 3.343618 1.087051 2.183930 2.840325 43 H 4.118105 2.776434 1.092102 2.162467 3.509302 16 17 18 19 20 16 C 0.000000 17 C 1.389998 0.000000 18 C 2.440743 1.398366 0.000000 19 C 2.810614 2.399745 1.388520 0.000000 20 C 2.397602 2.723537 2.374669 1.371192 0.000000 21 C 3.578143 4.712402 5.019722 4.308527 3.025961 22 C 4.544648 5.718879 6.144913 5.539292 4.329853 23 C 6.512603 7.713192 8.316295 7.866705 6.716286 24 C 6.616566 7.708590 8.082614 7.465920 6.357825 25 C 7.927196 8.931497 9.187056 8.507642 7.476578 26 C 9.050179 10.091595 10.440778 9.830540 8.790026 27 C 10.280435 11.259949 11.519463 10.864041 9.879513 28 C 10.523366 11.401902 11.491956 10.741956 9.839386 29 C 9.580864 10.394730 10.370499 9.549662 8.689991 30 C 8.251744 9.121794 9.164640 8.363377 7.435807 31 C 11.886510 12.717792 12.747311 11.976790 11.126402 32 H 5.087989 5.352101 5.602296 5.501204 5.183160 33 H 4.368042 5.522879 6.420437 6.306673 5.294160 34 H 1.082585 2.133739 3.405929 3.891871 3.399647 35 H 3.404757 2.141289 1.089577 2.180531 3.382085 36 H 3.963996 4.877570 4.875989 3.929584 2.712763 37 H 7.375825 8.584040 9.264657 8.883520 7.746296 38 H 9.090808 10.200157 10.686142 10.165318 9.082274 39 H 11.159044 12.163209 12.483294 11.870462 10.874222 40 H 9.996416 10.713090 10.549728 9.664206 8.896047 41 H 7.589831 8.390876 8.320284 7.446119 6.558995 42 H 4.076654 5.031727 5.114966 4.194392 2.942987 43 H 4.483426 5.720190 6.183064 5.515463 4.197854 21 22 23 24 25 21 C 0.000000 22 C 1.382183 0.000000 23 C 3.805611 2.438568 0.000000 24 C 3.540234 2.236130 1.408846 0.000000 25 C 4.822296 3.621685 2.562538 1.475568 0.000000 26 C 6.043604 4.749423 3.027467 2.514797 1.405286 27 C 7.245553 6.010296 4.415578 3.787288 2.428156 28 C 7.443299 6.358479 5.234129 4.279414 2.804031 29 C 6.495920 5.572447 4.986452 3.768765 2.428381 30 C 5.126609 4.185394 3.809752 2.487807 1.406074 31 C 8.826343 7.775566 6.641385 5.712194 4.236832 32 H 6.657093 7.854192 9.891390 10.057898 11.405308 33 H 4.674272 5.283061 6.611804 7.222323 8.668682 34 H 3.901132 4.644021 6.317733 6.649678 8.023796 35 H 6.058599 7.146112 9.270083 9.004643 10.050599 36 H 1.084082 2.088230 4.471280 3.878162 4.939915 37 H 4.852374 3.501340 1.080825 2.240812 2.946106 38 H 6.226254 4.863759 2.719471 2.752456 2.170101 39 H 8.179204 6.897422 5.066532 4.661864 3.410645 40 H 6.976266 6.213186 5.931731 4.635990 3.411521 41 H 4.499868 3.799424 4.087345 2.679741 2.153192 42 H 2.703826 3.885334 6.094626 5.902697 7.098833 43 H 2.758129 3.451499 5.177326 5.350224 6.665770 26 27 28 29 30 26 C 0.000000 27 C 1.388869 0.000000 28 C 2.416969 1.405009 0.000000 29 C 2.797753 2.434219 1.405896 0.000000 30 C 2.422980 2.797076 2.416470 1.387796 0.000000 31 C 3.726399 2.457324 1.432802 2.458850 3.726332 32 H 12.538074 13.792188 14.021423 13.024130 11.692993 33 H 9.516570 10.870047 11.436188 10.748353 9.379038 34 H 9.032209 10.317090 10.699741 9.870284 8.521689 35 H 11.301133 12.335988 12.256582 11.118100 9.964879 36 H 6.271395 7.347299 7.339190 6.243337 4.940204 37 H 2.888803 4.225217 5.278933 5.317584 4.327437 38 H 1.083855 2.130934 3.390949 3.881476 3.413479 39 H 2.149211 1.083947 2.161464 3.416302 3.881015 40 H 3.881874 3.416053 2.161970 1.084131 2.149133 41 H 3.402122 3.880240 3.400762 2.146192 1.083202 42 H 8.305370 9.458036 9.570879 8.549245 7.259781 43 H 7.677868 8.929930 9.290958 8.479476 7.152527 31 32 33 34 35 31 C 0.000000 32 H 15.384137 0.000000 33 H 12.856596 4.172058 0.000000 34 H 12.089487 5.300534 3.921938 0.000000 35 H 13.470054 6.239383 7.399550 4.269557 0.000000 36 H 8.659917 6.851475 5.457198 4.524087 5.862621 37 H 6.613477 10.726827 7.219428 7.073730 10.204452 38 H 4.586329 12.532364 9.242919 8.944643 11.573792 39 H 2.679917 14.670801 11.581699 11.127677 13.301459 40 H 2.681384 13.371033 11.379976 10.385738 11.240320 41 H 4.602179 10.956132 8.960986 7.973480 9.106168 42 H 10.896732 4.603694 3.842443 4.549416 6.150488 43 H 10.667921 5.145385 2.774385 4.544639 7.264128 36 37 38 39 40 36 H 0.000000 37 H 5.549300 0.000000 38 H 6.626142 2.215097 0.000000 39 H 8.347347 4.664499 2.451798 0.000000 40 H 6.566382 6.342646 4.965564 4.311499 0.000000 41 H 4.134002 4.814715 4.308457 4.964185 2.477398 42 H 2.688962 7.067809 8.478550 10.389392 8.886922 43 H 3.310092 6.007129 7.641936 9.750507 9.011495 41 42 43 41 H 0.000000 42 H 6.525019 0.000000 43 H 6.646141 1.781529 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): 0.3099567 0.0578092 0.0546222 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 2787.7187557855 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67606.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= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1471. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 944 575. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1471. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3020 857. Error on total polarization charges = 0.01037 SCF Done: E(RB3LYP) = -1754.75193615 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0077 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 519 NBasis= 519 NAE= 108 NBE= 108 NFC= 0 NFV= 0 NROrb= 519 NOA= 108 NOB= 108 NVA= 411 NVB= 411 **** Warning!!: The smallest alpha delta epsilon is 0.30892738D-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= 32.6130, EpsInf= 1.7657) 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= 32.6130, EpsInf= 1.7657) 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= 2.22D+03 2.27D+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= 4.29D+02 4.93D+00. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 4.58D+00 2.13D-01. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 2.39D-02 1.64D-02. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 6.04D-05 9.66D-04. 124 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 8.59D-08 2.45D-05. 45 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 9.11D-11 6.38D-07. 3 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 9.06D-14 2.03D-08. InvSVY: IOpt=1 It= 1 EMax= 9.95D-14 Solved reduced A of dimension 817 with 132 vectors. Isotropic polarizability for W= 0.000000 645.10 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 -- -88.95721 -24.70494 -24.70072 -19.19151 -14.43058 Alpha occ. eigenvalues -- -14.37320 -14.36510 -14.34928 -14.33308 -10.30111 Alpha occ. eigenvalues -- -10.28943 -10.27228 -10.27084 -10.26754 -10.26391 Alpha occ. eigenvalues -- -10.25885 -10.25524 -10.25286 -10.24743 -10.24518 Alpha occ. eigenvalues -- -10.23935 -10.23452 -10.22474 -10.22376 -10.22297 Alpha occ. eigenvalues -- -10.21974 -10.21517 -10.20289 -10.19496 -10.16845 Alpha occ. eigenvalues -- -8.01713 -5.98068 -5.97703 -5.97511 -1.21436 Alpha occ. eigenvalues -- -1.20341 -1.08447 -1.06931 -1.00122 -0.92020 Alpha occ. eigenvalues -- -0.91215 -0.88791 -0.86789 -0.85114 -0.84025 Alpha occ. eigenvalues -- -0.83719 -0.80767 -0.77564 -0.77450 -0.74795 Alpha occ. eigenvalues -- -0.73778 -0.72148 -0.67323 -0.66328 -0.63611 Alpha occ. eigenvalues -- -0.63359 -0.61750 -0.60807 -0.60484 -0.59562 Alpha occ. eigenvalues -- -0.58126 -0.56963 -0.55012 -0.54727 -0.53233 Alpha occ. eigenvalues -- -0.52337 -0.51514 -0.50479 -0.49599 -0.49306 Alpha occ. eigenvalues -- -0.48037 -0.47153 -0.46292 -0.46114 -0.45520 Alpha occ. eigenvalues -- -0.45301 -0.44610 -0.44262 -0.43621 -0.43375 Alpha occ. eigenvalues -- -0.42809 -0.42425 -0.41959 -0.41532 -0.41130 Alpha occ. eigenvalues -- -0.40872 -0.39101 -0.38568 -0.37610 -0.37424 Alpha occ. eigenvalues -- -0.37370 -0.36567 -0.35957 -0.34647 -0.34335 Alpha occ. eigenvalues -- -0.33680 -0.32554 -0.32372 -0.31589 -0.31072 Alpha occ. eigenvalues -- -0.29580 -0.28676 -0.27963 -0.27274 -0.26014 Alpha occ. eigenvalues -- -0.25482 -0.23408 -0.18826 Alpha virt. eigenvalues -- -0.15737 -0.07753 -0.02882 -0.01965 -0.00394 Alpha virt. eigenvalues -- -0.00068 0.00213 0.01117 0.02337 0.02949 Alpha virt. eigenvalues -- 0.04522 0.05772 0.07801 0.09342 0.09560 Alpha virt. eigenvalues -- 0.10148 0.11232 0.12095 0.12969 0.13190 Alpha virt. eigenvalues -- 0.14121 0.14532 0.14764 0.15731 0.16112 Alpha virt. eigenvalues -- 0.16705 0.16739 0.16859 0.17773 0.18171 Alpha virt. eigenvalues -- 0.19257 0.19681 0.19920 0.20892 0.21429 Alpha virt. eigenvalues -- 0.22465 0.23139 0.24035 0.24702 0.25649 Alpha virt. eigenvalues -- 0.26506 0.28016 0.28715 0.29349 0.29867 Alpha virt. eigenvalues -- 0.31444 0.31820 0.33489 0.33764 0.34382 Alpha virt. eigenvalues -- 0.35468 0.36400 0.37708 0.38946 0.39206 Alpha virt. eigenvalues -- 0.40252 0.41760 0.43370 0.44083 0.46053 Alpha virt. eigenvalues -- 0.46661 0.47442 0.48068 0.48430 0.49016 Alpha virt. eigenvalues -- 0.49426 0.50408 0.51057 0.52313 0.52611 Alpha virt. eigenvalues -- 0.52958 0.53180 0.53591 0.53841 0.54382 Alpha virt. eigenvalues -- 0.54881 0.55112 0.55957 0.56636 0.56767 Alpha virt. eigenvalues -- 0.57319 0.57749 0.58292 0.58530 0.58964 Alpha virt. eigenvalues -- 0.59219 0.60150 0.60427 0.60964 0.61116 Alpha virt. eigenvalues -- 0.62733 0.62855 0.63639 0.64182 0.64567 Alpha virt. eigenvalues -- 0.64914 0.65100 0.65421 0.65801 0.66548 Alpha virt. eigenvalues -- 0.68600 0.69010 0.69180 0.70110 0.70858 Alpha virt. eigenvalues -- 0.71060 0.71674 0.72672 0.73653 0.74709 Alpha virt. eigenvalues -- 0.74808 0.75915 0.76184 0.76441 0.77127 Alpha virt. eigenvalues -- 0.77812 0.78038 0.78359 0.78875 0.79215 Alpha virt. eigenvalues -- 0.80634 0.81008 0.81798 0.81995 0.82207 Alpha virt. eigenvalues -- 0.82555 0.83322 0.84492 0.84716 0.85256 Alpha virt. eigenvalues -- 0.85616 0.86455 0.86554 0.87359 0.87657 Alpha virt. eigenvalues -- 0.88590 0.88909 0.89231 0.90239 0.91202 Alpha virt. eigenvalues -- 0.91532 0.92674 0.93284 0.93717 0.95047 Alpha virt. eigenvalues -- 0.96031 0.96716 0.97663 0.98219 0.99605 Alpha virt. eigenvalues -- 1.00286 1.01489 1.02852 1.04354 1.05113 Alpha virt. eigenvalues -- 1.06735 1.08329 1.10103 1.10463 1.11624 Alpha virt. eigenvalues -- 1.12160 1.13915 1.15011 1.15298 1.17316 Alpha virt. eigenvalues -- 1.18297 1.19273 1.21237 1.21450 1.21823 Alpha virt. eigenvalues -- 1.22647 1.23793 1.24450 1.24520 1.26532 Alpha virt. eigenvalues -- 1.26911 1.28713 1.29494 1.30043 1.30704 Alpha virt. eigenvalues -- 1.31050 1.31885 1.34110 1.34610 1.34897 Alpha virt. eigenvalues -- 1.35954 1.36406 1.36878 1.37214 1.37415 Alpha virt. eigenvalues -- 1.39015 1.39375 1.40156 1.41205 1.41732 Alpha virt. eigenvalues -- 1.43001 1.43384 1.44734 1.45476 1.46354 Alpha virt. eigenvalues -- 1.46578 1.47740 1.48419 1.48882 1.49990 Alpha virt. eigenvalues -- 1.50345 1.51753 1.52061 1.53667 1.53961 Alpha virt. eigenvalues -- 1.56336 1.57646 1.60722 1.62032 1.63497 Alpha virt. eigenvalues -- 1.65043 1.65744 1.67617 1.69413 1.70870 Alpha virt. eigenvalues -- 1.71994 1.73587 1.74219 1.75689 1.76014 Alpha virt. eigenvalues -- 1.76739 1.77497 1.78428 1.79053 1.79820 Alpha virt. eigenvalues -- 1.80569 1.81017 1.82106 1.82568 1.83601 Alpha virt. eigenvalues -- 1.84326 1.85605 1.86610 1.87101 1.87711 Alpha virt. eigenvalues -- 1.88220 1.90343 1.90510 1.91140 1.91387 Alpha virt. eigenvalues -- 1.91843 1.92718 1.93373 1.94097 1.94697 Alpha virt. eigenvalues -- 1.95492 1.95652 1.96087 1.96963 1.98332 Alpha virt. eigenvalues -- 1.99137 2.00368 2.01539 2.01545 2.02346 Alpha virt. eigenvalues -- 2.03686 2.04360 2.05406 2.05437 2.05848 Alpha virt. eigenvalues -- 2.07425 2.08299 2.08762 2.09648 2.10356 Alpha virt. eigenvalues -- 2.11063 2.12064 2.13317 2.14644 2.15797 Alpha virt. eigenvalues -- 2.17890 2.18949 2.20686 2.21535 2.23262 Alpha virt. eigenvalues -- 2.23516 2.24947 2.25616 2.26753 2.26928 Alpha virt. eigenvalues -- 2.27457 2.28580 2.29298 2.29887 2.30158 Alpha virt. eigenvalues -- 2.30825 2.31548 2.33320 2.34239 2.35695 Alpha virt. eigenvalues -- 2.36520 2.37601 2.38503 2.39041 2.39400 Alpha virt. eigenvalues -- 2.40988 2.42218 2.42440 2.43310 2.44052 Alpha virt. eigenvalues -- 2.46149 2.46439 2.46938 2.48087 2.48356 Alpha virt. eigenvalues -- 2.48479 2.49829 2.51006 2.51342 2.52111 Alpha virt. eigenvalues -- 2.53679 2.54676 2.56321 2.57970 2.58539 Alpha virt. eigenvalues -- 2.58634 2.59298 2.60505 2.61419 2.62094 Alpha virt. eigenvalues -- 2.62617 2.63183 2.63349 2.64826 2.65301 Alpha virt. eigenvalues -- 2.66245 2.67076 2.68642 2.68857 2.69915 Alpha virt. eigenvalues -- 2.70928 2.73326 2.74760 2.75895 2.76590 Alpha virt. eigenvalues -- 2.79199 2.80195 2.80903 2.82027 2.82267 Alpha virt. eigenvalues -- 2.83656 2.85884 2.87461 2.89321 2.92408 Alpha virt. eigenvalues -- 2.93848 2.95019 2.96373 2.97021 3.02559 Alpha virt. eigenvalues -- 3.04068 3.05063 3.05512 3.07411 3.10916 Alpha virt. eigenvalues -- 3.13068 3.15152 3.16695 3.18017 3.19847 Alpha virt. eigenvalues -- 3.24161 3.24807 3.29044 3.31396 3.34624 Alpha virt. eigenvalues -- 3.37485 3.39895 3.40543 3.42595 3.43138 Alpha virt. eigenvalues -- 3.46781 3.49482 3.50238 3.55246 3.66083 Alpha virt. eigenvalues -- 3.76889 3.81647 3.92268 4.01231 4.01992 Alpha virt. eigenvalues -- 4.03432 4.05891 4.09618 4.10517 4.12749 Alpha virt. eigenvalues -- 4.13210 4.15144 4.16493 4.19846 4.20338 Alpha virt. eigenvalues -- 4.26530 4.29554 4.31876 4.35995 4.39648 Alpha virt. eigenvalues -- 4.40616 4.41043 4.44795 4.51237 4.60416 Alpha virt. eigenvalues -- 4.62250 4.68461 4.75717 4.88275 5.14477 Alpha virt. eigenvalues -- 5.41967 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.239634 -0.000000 -0.000003 0.025162 -0.000248 0.000000 2 F -0.000000 9.114972 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.157168 0.000010 0.000001 0.000000 4 O 0.025162 0.000000 0.000010 8.202570 0.284493 -0.000043 5 H -0.000248 0.000000 0.000001 0.284493 0.390422 0.000003 6 N 0.000000 0.000000 0.000000 -0.000043 0.000003 6.760722 7 N 0.000000 0.000000 -0.000081 0.000077 0.000002 -0.066331 8 N -0.000027 -0.000000 -0.000295 -0.002579 -0.000137 -0.074127 9 N -0.076473 -0.000000 -0.000007 0.000193 0.000002 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000004 0.000008 0.000000 0.448377 12 C -0.000002 -0.000000 -0.000008 0.004290 -0.000314 0.502637 13 C -0.000122 0.000000 -0.004061 -0.062115 0.007982 0.005691 14 C -0.002776 -0.000018 -0.002172 0.192786 -0.024620 -0.000029 15 C 0.000819 0.004278 -0.059868 -0.034266 -0.005228 -0.000077 16 C -0.000061 -0.042238 0.001921 -0.003061 0.004132 -0.000168 17 C -0.000009 0.274325 0.000182 0.000835 -0.000057 -0.000007 18 C 0.000001 -0.043586 0.001660 -0.000003 -0.000027 0.000000 19 C -0.000002 0.004031 -0.037924 -0.000079 0.000008 0.000000 20 C -0.000055 -0.000002 0.235215 0.002378 0.000357 0.000008 21 C -0.068606 0.000000 -0.003447 -0.051303 -0.003201 -0.000000 22 C 0.259291 0.000000 0.000835 -0.008948 0.001094 0.000000 23 C 0.307769 0.000000 0.000000 0.000559 -0.000141 0.000000 24 C -0.061084 0.000000 -0.000000 0.000022 -0.000004 0.000000 25 C 0.002919 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000146 -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 0.000127 -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 -0.042218 33 H 0.000042 -0.000000 0.000000 0.004679 -0.000169 -0.031664 34 H -0.000074 -0.001109 -0.000017 0.007933 0.001310 -0.000001 35 H -0.000000 0.000042 -0.000013 -0.000000 -0.000000 0.000000 36 H 0.004756 -0.000000 0.020511 0.002856 -0.000029 -0.000000 37 H -0.028111 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000023 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 0.000098 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000023 -0.000000 0.014582 0.002975 -0.000208 -0.000185 43 H 0.001149 -0.000000 0.000152 -0.001441 -0.000271 0.000114 7 8 9 10 11 12 1 S 0.000000 -0.000027 -0.076473 -0.000000 -0.000000 -0.000002 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 3 F -0.000081 -0.000295 -0.000007 0.000000 0.000004 -0.000008 4 O 0.000077 -0.002579 0.000193 0.000000 0.000008 0.004290 5 H 0.000002 -0.000137 0.000002 0.000000 0.000000 -0.000314 6 N -0.066331 -0.074127 -0.000000 0.000000 0.448377 0.502637 7 N 6.798761 0.281553 -0.000000 0.000000 0.464695 -0.099442 8 N 0.281553 6.682203 0.000000 0.000000 -0.108371 0.383720 9 N -0.000000 0.000000 6.945587 -0.000000 0.000000 -0.000000 10 N 0.000000 0.000000 -0.000000 6.730467 0.000000 0.000000 11 C 0.464695 -0.108371 0.000000 0.000000 4.684960 -0.113471 12 C -0.099442 0.383720 -0.000000 0.000000 -0.113471 4.675592 13 C -0.048136 0.247304 -0.000028 0.000000 0.008204 -0.041359 14 C -0.001246 -0.042610 0.002722 -0.000000 -0.000047 -0.001285 15 C 0.001038 -0.004166 -0.000071 -0.000000 0.000318 0.000226 16 C -0.000545 0.003610 -0.000000 0.000000 0.000135 0.001553 17 C 0.000014 -0.000107 -0.000000 0.000000 0.000055 0.000019 18 C -0.000031 0.000027 0.000000 0.000000 -0.000003 0.000001 19 C -0.000035 -0.000184 -0.000001 0.000000 -0.000007 -0.000009 20 C 0.003297 -0.001961 -0.000018 0.000000 0.000072 -0.000035 21 C -0.000084 0.004343 -0.042155 0.000000 0.000001 0.000259 22 C -0.000001 0.000013 0.364666 0.000000 -0.000000 -0.000003 23 C -0.000000 -0.000000 -0.107622 -0.000000 -0.000000 -0.000000 24 C -0.000000 -0.000000 0.447067 -0.000000 -0.000000 -0.000000 25 C -0.000000 0.000000 -0.060108 0.000013 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.005350 -0.000098 -0.000000 -0.000000 27 C -0.000000 -0.000000 -0.000118 -0.000110 -0.000000 0.000000 28 C 0.000000 -0.000000 -0.000004 -0.101701 0.000000 0.000000 29 C -0.000000 0.000000 0.000627 -0.000081 0.000000 -0.000000 30 C -0.000000 0.000000 -0.011900 -0.000097 0.000000 -0.000000 31 C 0.000000 0.000000 -0.000000 0.896524 0.000000 0.000000 32 H -0.048583 0.005493 -0.000000 0.000000 0.398348 0.005868 33 H 0.003689 -0.042009 -0.000000 0.000000 0.005078 0.386522 34 H -0.000031 0.000112 0.000000 0.000000 -0.000002 0.000516 35 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000006 0.000026 0.000205 -0.000000 -0.000000 -0.000005 37 H 0.000000 0.000000 0.004238 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 -0.000003 -0.000001 0.000000 0.000000 39 H 0.000000 -0.000000 0.000001 0.000557 0.000000 -0.000000 40 H 0.000000 -0.000000 -0.000003 0.000546 -0.000000 0.000000 41 H -0.000000 0.000000 0.016537 -0.000000 0.000000 -0.000000 42 H 0.004545 -0.027469 0.000004 0.000000 -0.000023 0.004147 43 H 0.002610 -0.035503 -0.000031 0.000000 -0.000221 -0.001108 13 14 15 16 17 18 1 S -0.000122 -0.002776 0.000819 -0.000061 -0.000009 0.000001 2 F 0.000000 -0.000018 0.004278 -0.042238 0.274325 -0.043586 3 F -0.004061 -0.002172 -0.059868 0.001921 0.000182 0.001660 4 O -0.062115 0.192786 -0.034266 -0.003061 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0.479272 4.982933 31 C 0.001149 0.005153 -0.041068 0.219412 -0.041515 0.004769 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 34 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000009 0.000000 -0.000000 0.000000 0.000000 -0.000007 37 H -0.005876 0.002537 0.000100 0.000000 0.000002 -0.000209 38 H -0.035531 0.367762 -0.032413 0.003614 0.000551 0.004850 39 H 0.002960 -0.029476 0.374720 -0.040684 0.004235 0.000615 40 H 0.003150 0.000541 0.004330 -0.041548 0.375387 -0.029843 41 H -0.040616 0.004899 0.000486 0.003813 -0.036037 0.372564 42 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 43 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 31 32 33 34 35 36 1 S -0.000000 -0.000000 0.000042 -0.000074 -0.000000 0.004756 2 F 0.000000 -0.000000 -0.000000 -0.001109 0.000042 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000017 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C 0.000000 0.000000 -0.000005 0.004112 0.003105 0.000259 21 C -0.000000 -0.000000 0.000034 0.000529 0.000002 0.340853 22 C 0.000000 -0.000000 0.000000 -0.000006 -0.000000 -0.027086 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000042 24 C -0.000001 0.000000 0.000000 -0.000000 0.000000 0.000455 25 C 0.001149 0.000000 0.000000 -0.000000 0.000000 -0.000009 26 C 0.005153 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.041068 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.219412 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041515 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004769 -0.000000 -0.000000 0.000000 -0.000000 -0.000007 31 C 4.707169 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.548744 -0.000138 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000138 0.512503 0.000049 0.000000 -0.000001 34 H -0.000000 0.000000 0.000049 0.587332 -0.000164 -0.000026 35 H 0.000000 0.000000 0.000000 -0.000164 0.608722 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000026 0.000000 0.513732 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000219 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.006357 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.006496 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000199 -0.000000 -0.000000 0.000000 -0.000000 0.000083 42 H 0.000000 -0.000019 -0.000094 -0.000000 -0.000000 0.000594 43 H -0.000000 0.000006 0.001302 -0.000008 -0.000000 0.000073 37 38 39 40 41 42 1 S -0.028111 0.000023 -0.000000 -0.000000 0.000098 -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 0.014582 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002975 5 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000208 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000185 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004545 8 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.027469 9 N 0.004238 -0.000003 0.000001 -0.000003 0.016537 0.000004 10 N 0.000000 -0.000001 0.000557 0.000546 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000023 12 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.004147 13 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.363344 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.027471 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.007202 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000030 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000011 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000011 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000107 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001582 21 C -0.000090 0.000000 0.000000 -0.000000 -0.000040 -0.000811 22 C 0.002309 -0.000002 -0.000000 0.000000 -0.000301 0.000085 23 C 0.356140 0.004845 0.000006 0.000001 0.000547 0.000000 24 C -0.005962 -0.012057 -0.000182 -0.000175 -0.012766 -0.000000 25 C -0.005876 -0.035531 0.002960 0.003150 -0.040616 -0.000000 26 C 0.002537 0.367762 -0.029476 0.000541 0.004899 0.000000 27 C 0.000100 -0.032413 0.374720 0.004330 0.000486 -0.000000 28 C 0.000000 0.003614 -0.040684 -0.041548 0.003813 0.000000 29 C 0.000002 0.000551 0.004235 0.375387 -0.036037 0.000000 30 C -0.000209 0.004850 0.000615 -0.029843 0.372564 0.000000 31 C 0.000000 -0.000219 -0.006357 -0.006496 -0.000199 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000019 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000094 34 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000083 0.000594 37 H 0.471897 0.002285 -0.000002 0.000000 -0.000009 0.000000 38 H 0.002285 0.572480 -0.004970 0.000015 -0.000138 0.000000 39 H -0.000002 -0.004970 0.558808 -0.000139 0.000015 0.000000 40 H 0.000000 0.000015 -0.000139 0.560437 -0.004931 0.000000 41 H -0.000009 -0.000138 0.000015 -0.004931 0.560467 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.527481 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.020344 43 1 S 0.001149 2 F -0.000000 3 F 0.000152 4 O -0.001441 5 H -0.000271 6 N 0.000114 7 N 0.002610 8 N -0.035503 9 N -0.000031 10 N 0.000000 11 C -0.000221 12 C -0.001108 13 C 0.378400 14 C -0.037343 15 C 0.005477 16 C -0.000003 17 C -0.000000 18 C -0.000000 19 C 0.000000 20 C 0.000032 21 C -0.002647 22 C 0.001284 23 C -0.000004 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C 0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C -0.000000 32 H 0.000006 33 H 0.001302 34 H -0.000008 35 H -0.000000 36 H 0.000073 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.020344 43 H 0.541642 Mulliken charges: 1 1 S 0.395730 2 F -0.310696 3 F -0.324345 4 O -0.567988 5 H 0.344848 6 N -0.502701 7 N -0.295729 8 N -0.268859 9 N -0.488659 10 N -0.526020 11 C 0.211891 12 C 0.291689 13 C -0.026097 14 C 0.183980 15 C 0.029872 16 C -0.206985 17 C 0.343557 18 C -0.193075 19 C -0.210215 20 C 0.275820 21 C -0.055874 22 C 0.087945 23 C -0.293187 24 C 0.290955 25 C 0.097471 26 C -0.128311 27 C -0.089317 28 C 0.099096 29 C -0.083493 30 C -0.111334 31 C 0.261682 32 H 0.132631 33 H 0.158768 34 H 0.118343 35 H 0.104211 36 H 0.179536 37 H 0.200750 38 H 0.128909 39 H 0.139892 40 H 0.138728 41 H 0.135528 42 H 0.164371 43 H 0.166685 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.395730 2 F -0.310696 3 F -0.324345 4 O -0.223141 6 N -0.502701 7 N -0.295729 8 N -0.268859 9 N -0.488659 10 N -0.526020 11 C 0.344522 12 C 0.450457 13 C 0.304960 14 C 0.183980 15 C 0.029872 16 C -0.088643 17 C 0.343557 18 C -0.088864 19 C -0.210215 20 C 0.275820 21 C 0.123662 22 C 0.087945 23 C -0.092437 24 C 0.290955 25 C 0.097471 26 C 0.000598 27 C 0.050576 28 C 0.099096 29 C 0.055234 30 C 0.024195 31 C 0.261682 APT charges: 1 1 S 0.501918 2 F -0.821568 3 F -0.355952 4 O -0.551098 5 H 0.246935 6 N -0.648578 7 N -0.310456 8 N -0.412208 9 N 0.096332 10 N -0.621997 11 C 0.300129 12 C 0.449689 13 C 0.619919 14 C 0.010161 15 C 0.417839 16 C -0.264549 17 C 0.774638 18 C 0.716648 19 C -1.004718 20 C 0.077441 21 C 0.695259 22 C -0.144996 23 C -0.677760 24 C -0.164766 25 C 0.179691 26 C -0.164825 27 C 0.070884 28 C -0.097872 29 C 0.000994 30 C -0.209207 31 C 0.516599 32 H 0.067410 33 H 0.117687 34 H 0.109068 35 H -0.099979 36 H 0.077890 37 H 0.174190 38 H 0.085096 39 H 0.048531 40 H 0.053532 41 H 0.102891 42 H 0.058118 43 H -0.018959 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.501918 2 F -0.821568 3 F -0.355952 4 O -0.304163 6 N -0.648578 7 N -0.310456 8 N -0.412208 9 N 0.096332 10 N -0.621997 11 C 0.367539 12 C 0.567376 13 C 0.659078 14 C 0.010161 15 C 0.417839 16 C -0.155482 17 C 0.774638 18 C 0.616669 19 C -1.004718 20 C 0.077441 21 C 0.773149 22 C -0.144996 23 C -0.503570 24 C -0.164766 25 C 0.179691 26 C -0.079728 27 C 0.119415 28 C -0.097872 29 C 0.054527 30 C -0.106316 31 C 0.516599 Electronic spatial extent (au): = 102072.5417 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3916 Y= -10.6178 Z= 8.3988 Tot= 13.5437 Quadrupole moment (field-independent basis, Debye-Ang): XX= -183.6959 YY= -337.5360 ZZ= -158.3089 XY= -9.8472 XZ= 41.6719 YZ= -27.2103 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 42.8177 YY= -111.0224 ZZ= 68.2047 XY= -9.8472 XZ= 41.6719 YZ= -27.2103 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1161.1847 YYY= -5941.6657 ZZZ= -4948.0091 XYY= -559.9755 XXY= -1404.7750 XXZ= -1143.7462 XZZ= 104.9481 YZZ= -2173.5384 YYZ= -2019.5416 XYZ= 211.0560 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7916.5864 YYYY= -84497.2746 ZZZZ= -109078.3741 XXXY= -8383.5522 XXXZ= -5443.7741 YYYX= -10651.5655 YYYZ= -38231.4367 ZZZX= -609.6409 ZZZY= -50486.7984 XXYY= -12484.5786 XXZZ= -12330.0303 YYZZ= -34968.8813 XXYZ= -8967.3309 YYXZ= -923.5361 ZZXY= 236.4212 N-N= 2.787718755785D+03 E-N=-9.681058447910D+03 KE= 1.741313151870D+03 Exact polarizability: 226.389 -66.253 534.049 20.055-300.6281174.852 Approx polarizability: 327.018-252.2611422.650 282.458********2501.798 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 --- -5.5689 -2.1705 -0.0011 -0.0002 0.0011 5.0320 Low frequencies --- 12.4520 16.6998 28.7911 Diagonal vibrational polarizability: 360.9143316 222.0028277 374.9892273 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 11.5187 16.5110 28.7500 Red. masses -- 4.8259 6.3309 7.8658 Frc consts -- 0.0004 0.0010 0.0038 IR Inten -- 0.8237 0.5637 3.3115 Atom AN X Y Z X Y Z X Y Z 1 16 -0.07 0.01 -0.01 -0.05 0.00 -0.01 -0.14 -0.08 0.01 2 9 0.07 0.01 -0.11 0.12 -0.07 -0.16 -0.01 -0.04 0.05 3 9 -0.04 0.01 0.00 -0.12 0.02 0.01 0.07 -0.09 0.02 4 8 -0.06 0.01 -0.00 -0.04 0.01 0.00 0.04 -0.09 0.00 5 1 -0.06 0.02 -0.02 -0.04 -0.00 -0.02 0.04 -0.08 -0.03 6 7 0.03 -0.03 0.07 0.07 0.04 0.08 -0.04 0.25 -0.16 7 7 0.02 -0.02 0.05 0.02 0.04 0.07 0.11 0.16 0.10 8 7 -0.01 -0.01 0.05 -0.01 0.04 0.06 0.02 0.06 -0.02 9 7 -0.05 0.01 -0.00 -0.08 -0.00 -0.00 -0.02 -0.06 -0.01 10 7 0.10 -0.03 0.05 0.19 -0.00 0.07 0.14 0.14 -0.02 11 6 0.05 -0.03 0.06 0.07 0.04 0.08 0.07 0.28 0.01 12 6 -0.00 -0.02 0.06 0.03 0.04 0.07 -0.06 0.11 -0.18 13 6 -0.04 -0.00 0.03 -0.06 0.03 0.05 0.04 -0.08 0.02 14 6 -0.05 0.01 -0.00 -0.07 0.01 0.00 0.04 -0.09 0.01 15 6 -0.02 0.01 -0.03 -0.04 -0.01 -0.04 0.04 -0.07 0.03 16 6 0.01 0.01 -0.06 0.02 -0.03 -0.08 0.02 -0.06 0.03 17 6 0.05 0.01 -0.08 0.05 -0.05 -0.12 0.01 -0.05 0.05 18 6 0.05 0.01 -0.09 0.02 -0.05 -0.12 0.02 -0.05 0.06 19 6 0.02 0.01 -0.06 -0.04 -0.03 -0.08 0.04 -0.06 0.05 20 6 -0.01 0.01 -0.03 -0.07 -0.01 -0.04 0.05 -0.07 0.03 21 6 -0.07 0.01 -0.01 -0.10 0.01 -0.01 0.03 -0.09 0.01 22 6 -0.07 0.01 -0.01 -0.08 0.00 -0.01 -0.03 -0.08 0.00 23 6 -0.04 0.01 -0.00 -0.04 -0.00 -0.00 -0.16 -0.05 -0.00 24 6 -0.03 0.01 0.00 -0.05 -0.01 0.00 -0.09 -0.04 -0.01 25 6 -0.00 0.00 0.01 -0.02 -0.01 0.01 -0.06 -0.01 -0.01 26 6 0.23 0.01 0.06 -0.18 -0.02 -0.03 -0.01 0.02 0.02 27 6 0.25 0.00 0.07 -0.13 -0.02 -0.02 0.03 0.06 0.02 28 6 0.05 -0.02 0.03 0.08 -0.00 0.04 0.03 0.06 -0.02 29 6 -0.17 -0.02 -0.02 0.23 0.01 0.08 -0.03 0.03 -0.05 30 6 -0.20 -0.02 -0.03 0.18 0.01 0.06 -0.07 -0.00 -0.05 31 6 0.08 -0.03 0.04 0.14 -0.00 0.05 0.08 0.11 -0.02 32 1 0.08 -0.03 0.06 0.10 0.04 0.09 0.12 0.39 0.08 33 1 -0.03 -0.01 0.06 0.01 0.04 0.07 -0.14 0.05 -0.30 34 1 0.01 0.01 -0.05 0.05 -0.03 -0.08 0.01 -0.06 0.03 35 1 0.08 0.01 -0.11 0.05 -0.06 -0.16 0.01 -0.04 0.08 36 1 -0.08 0.01 -0.01 -0.13 0.01 -0.01 0.08 -0.09 0.02 37 1 -0.05 0.01 -0.00 -0.00 -0.01 -0.00 -0.23 -0.04 -0.00 38 1 0.40 0.03 0.09 -0.35 -0.04 -0.07 0.01 0.02 0.05 39 1 0.43 0.01 0.10 -0.25 -0.03 -0.05 0.08 0.08 0.05 40 1 -0.33 -0.04 -0.04 0.39 0.02 0.12 -0.04 0.04 -0.08 41 1 -0.37 -0.02 -0.06 0.30 0.02 0.09 -0.11 -0.03 -0.08 42 1 -0.04 -0.00 0.03 -0.08 0.04 0.05 0.05 -0.09 0.11 43 1 -0.06 -0.00 0.05 -0.07 0.05 0.07 0.04 -0.15 -0.04 4 5 6 A A A Frequencies -- 32.4151 43.3175 44.3654 Red. masses -- 8.5955 6.8532 9.5130 Frc consts -- 0.0053 0.0076 0.0110 IR Inten -- 0.9508 1.5884 2.9448 Atom AN X Y Z X Y Z X Y Z 1 16 -0.12 0.01 -0.08 0.09 0.03 0.02 0.12 -0.12 0.02 2 9 -0.19 -0.01 0.18 -0.21 0.02 0.09 -0.02 0.18 -0.08 3 9 0.03 0.02 -0.06 0.09 -0.04 -0.15 -0.11 -0.03 0.16 4 8 0.08 0.02 -0.03 -0.10 -0.01 -0.01 -0.08 -0.05 -0.09 5 1 0.09 0.00 -0.07 -0.10 0.00 0.03 -0.09 -0.04 -0.03 6 7 0.30 -0.07 0.14 0.04 0.03 0.02 0.17 0.01 0.07 7 7 0.01 -0.04 -0.04 0.25 0.02 0.13 -0.00 -0.01 0.05 8 7 0.10 0.01 0.03 -0.01 -0.02 0.04 -0.01 -0.02 0.03 9 7 -0.03 0.01 -0.05 -0.05 0.02 -0.01 -0.04 -0.13 -0.03 10 7 0.17 -0.02 0.01 -0.06 -0.06 0.01 -0.02 0.26 -0.16 11 6 0.14 -0.09 0.02 0.27 0.05 0.12 0.11 0.01 0.07 12 6 0.27 -0.01 0.13 -0.14 -0.01 -0.03 0.09 -0.01 0.05 13 6 0.05 0.07 -0.01 -0.06 -0.05 0.03 -0.08 -0.04 0.02 14 6 0.05 0.03 -0.03 -0.08 -0.01 -0.02 -0.08 -0.05 -0.03 15 6 0.01 0.01 -0.00 -0.04 -0.01 -0.05 -0.07 0.01 -0.00 16 6 -0.05 0.00 0.05 -0.12 0.00 0.01 -0.04 0.06 -0.07 17 6 -0.13 -0.00 0.11 -0.11 0.01 0.01 -0.05 0.12 -0.02 18 6 -0.15 -0.00 0.12 -0.01 0.01 -0.07 -0.08 0.12 0.09 19 6 -0.10 0.01 0.06 0.07 -0.01 -0.13 -0.10 0.07 0.15 20 6 -0.02 0.01 -0.00 0.04 -0.02 -0.12 -0.09 0.01 0.10 21 6 0.03 0.02 -0.03 -0.10 0.02 -0.03 -0.10 -0.10 -0.02 22 6 -0.03 0.02 -0.05 -0.04 0.03 -0.01 -0.03 -0.13 -0.02 23 6 -0.16 0.01 -0.09 0.13 0.02 0.02 0.16 -0.12 0.04 24 6 -0.09 0.01 -0.07 0.04 0.02 0.01 0.05 -0.12 0.00 25 6 -0.07 -0.00 -0.06 0.03 0.01 0.01 0.05 -0.07 -0.01 26 6 -0.04 -0.01 -0.06 0.02 -0.00 -0.00 0.04 -0.01 0.03 27 6 0.01 -0.01 -0.04 -0.00 -0.02 -0.00 0.02 0.06 0.00 28 6 0.03 -0.01 -0.03 -0.00 -0.02 0.01 0.02 0.08 -0.08 29 6 -0.00 -0.01 -0.03 0.02 -0.01 0.03 0.02 0.02 -0.13 30 6 -0.05 -0.00 -0.05 0.04 0.01 0.03 0.04 -0.06 -0.09 31 6 0.11 -0.01 -0.01 -0.03 -0.04 0.01 -0.00 0.16 -0.12 32 1 0.11 -0.14 -0.01 0.46 0.08 0.18 0.14 0.02 0.08 33 1 0.37 0.02 0.20 -0.35 -0.03 -0.11 0.11 -0.01 0.04 34 1 -0.04 0.00 0.05 -0.21 0.00 0.07 -0.02 0.06 -0.14 35 1 -0.23 -0.01 0.19 0.01 0.02 -0.07 -0.08 0.16 0.13 36 1 0.06 0.02 -0.02 -0.14 0.02 -0.06 -0.17 -0.11 0.00 37 1 -0.22 0.00 -0.11 0.21 0.02 0.04 0.26 -0.11 0.07 38 1 -0.05 -0.01 -0.07 0.01 -0.00 -0.02 0.03 -0.02 0.09 39 1 0.04 -0.01 -0.04 -0.02 -0.03 -0.02 0.01 0.11 0.04 40 1 0.01 -0.01 -0.02 0.02 -0.01 0.04 0.02 0.02 -0.19 41 1 -0.08 0.00 -0.05 0.05 0.02 0.04 0.04 -0.10 -0.13 42 1 0.00 0.08 -0.04 -0.03 -0.06 0.06 -0.09 -0.04 0.05 43 1 0.05 0.12 0.04 -0.11 -0.08 0.05 -0.10 -0.04 0.03 7 8 9 A A A Frequencies -- 58.6381 62.4804 86.3220 Red. masses -- 7.5039 8.1523 8.1756 Frc consts -- 0.0152 0.0188 0.0359 IR Inten -- 0.1253 0.9487 0.4003 Atom AN X Y Z X Y Z X Y Z 1 16 -0.16 0.02 -0.05 0.17 0.02 0.01 -0.05 -0.04 -0.09 2 9 0.07 -0.04 -0.05 0.06 -0.02 0.01 -0.03 -0.08 0.11 3 9 -0.14 0.05 0.08 -0.06 0.06 0.07 -0.01 0.11 -0.05 4 8 0.00 0.01 -0.00 0.07 0.04 0.02 0.09 0.10 0.04 5 1 0.00 0.03 -0.06 0.07 0.03 0.03 0.10 0.06 -0.02 6 7 -0.02 -0.06 -0.03 -0.18 -0.10 -0.02 -0.21 -0.05 0.12 7 7 0.25 -0.03 0.00 0.22 -0.05 -0.01 0.06 0.03 0.05 8 7 0.01 -0.03 -0.04 0.01 -0.02 -0.02 0.02 0.09 0.10 9 7 0.16 0.03 0.02 -0.10 0.01 -0.03 0.01 -0.09 0.04 10 7 -0.20 -0.04 -0.04 0.30 0.02 0.06 -0.04 0.24 -0.18 11 6 0.22 -0.05 0.01 0.10 -0.10 -0.01 -0.08 -0.05 0.06 12 6 -0.15 -0.04 -0.06 -0.22 -0.05 -0.03 -0.14 0.05 0.15 13 6 0.01 0.01 -0.04 0.05 0.05 -0.03 0.02 0.17 0.07 14 6 0.02 0.01 -0.01 0.06 0.04 0.01 0.02 0.11 0.05 15 6 -0.01 0.01 0.00 0.03 0.03 0.02 0.01 0.07 0.03 16 6 0.06 -0.01 -0.04 0.07 0.01 0.00 -0.01 0.03 0.08 17 6 -0.00 -0.02 0.00 0.02 -0.00 0.03 0.01 -0.03 0.03 18 6 -0.14 -0.02 0.09 -0.07 -0.00 0.09 0.07 -0.03 -0.10 19 6 -0.19 0.00 0.13 -0.10 0.02 0.10 0.08 0.01 -0.14 20 6 -0.11 0.01 0.07 -0.04 0.03 0.06 0.03 0.06 -0.05 21 6 0.08 0.01 0.00 0.04 0.03 0.00 -0.01 0.05 0.05 22 6 0.05 0.02 -0.00 0.02 0.02 -0.01 -0.01 -0.03 0.00 23 6 -0.11 0.02 -0.04 0.05 0.00 -0.02 -0.03 -0.12 -0.08 24 6 0.07 0.03 0.00 -0.09 -0.00 -0.04 0.01 -0.14 -0.01 25 6 0.12 0.03 0.02 -0.17 -0.01 -0.06 0.04 -0.14 0.00 26 6 0.12 0.02 0.01 -0.16 -0.01 -0.06 0.05 -0.10 0.03 27 6 0.07 0.01 0.00 -0.10 -0.01 -0.04 0.05 -0.05 0.02 28 6 0.04 0.00 0.00 -0.06 -0.01 -0.03 0.05 -0.04 -0.05 29 6 0.09 0.01 0.02 -0.14 -0.01 -0.05 0.06 -0.08 -0.08 30 6 0.13 0.03 0.03 -0.19 -0.02 -0.06 0.06 -0.13 -0.05 31 6 -0.08 -0.02 -0.02 0.11 0.00 0.01 0.01 0.07 -0.10 32 1 0.38 -0.07 0.04 0.21 -0.14 -0.00 -0.09 -0.12 0.03 33 1 -0.35 -0.04 -0.09 -0.42 -0.03 -0.04 -0.21 0.09 0.19 34 1 0.15 -0.01 -0.10 0.13 0.01 -0.03 -0.04 0.02 0.15 35 1 -0.19 -0.04 0.13 -0.12 -0.02 0.12 0.11 -0.06 -0.15 36 1 0.15 0.01 0.02 -0.02 0.03 0.00 -0.03 0.05 0.11 37 1 -0.22 0.03 -0.06 0.10 -0.00 -0.01 -0.05 -0.14 -0.12 38 1 0.14 0.02 0.00 -0.17 -0.01 -0.06 0.04 -0.11 0.07 39 1 0.05 -0.00 -0.01 -0.07 -0.01 -0.04 0.04 -0.01 0.04 40 1 0.07 0.01 0.03 -0.12 -0.01 -0.04 0.06 -0.07 -0.12 41 1 0.15 0.04 0.04 -0.22 -0.02 -0.07 0.06 -0.17 -0.08 42 1 0.01 0.02 -0.09 0.04 0.06 -0.10 -0.03 0.19 0.01 43 1 0.03 0.04 -0.03 0.07 0.10 -0.00 0.04 0.24 0.12 10 11 12 A A A Frequencies -- 104.9691 128.6891 139.4053 Red. masses -- 6.7305 7.9106 9.5528 Frc consts -- 0.0437 0.0772 0.1094 IR Inten -- 3.4717 1.5074 1.6024 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.03 0.04 -0.01 0.07 -0.06 -0.03 -0.03 -0.03 2 9 -0.04 -0.01 0.02 0.08 -0.04 -0.07 -0.14 0.01 0.07 3 9 -0.11 0.04 0.08 0.11 0.04 -0.18 -0.18 -0.01 0.16 4 8 -0.02 0.02 0.00 -0.20 0.04 0.07 -0.05 -0.02 -0.02 5 1 -0.02 0.01 0.09 -0.22 0.14 0.05 -0.05 -0.00 -0.05 6 7 0.19 -0.02 -0.05 0.06 0.05 -0.02 -0.11 0.03 0.07 7 7 0.01 -0.00 -0.16 -0.07 -0.02 0.10 0.00 0.01 0.16 8 7 -0.12 0.02 -0.16 -0.02 -0.09 0.04 0.09 -0.01 0.15 9 7 0.16 -0.03 0.09 0.22 0.04 0.10 0.30 0.01 0.02 10 7 0.08 0.09 0.04 0.15 0.22 -0.05 0.18 -0.25 0.06 11 6 0.18 -0.03 -0.09 -0.02 0.06 0.06 -0.11 0.04 0.11 12 6 0.01 0.01 -0.09 0.05 -0.05 -0.03 0.01 -0.00 0.10 13 6 -0.06 0.06 -0.14 -0.02 -0.15 0.05 0.00 -0.05 0.11 14 6 -0.03 0.02 0.01 -0.05 0.02 0.02 -0.03 -0.03 -0.02 15 6 -0.10 0.03 0.06 0.01 0.03 -0.02 0.01 -0.02 -0.04 16 6 -0.11 0.03 0.08 0.04 0.01 -0.04 0.00 -0.01 -0.04 17 6 -0.01 0.01 -0.01 -0.02 -0.01 -0.01 -0.02 0.00 -0.02 18 6 0.14 0.00 -0.16 -0.15 -0.01 0.07 0.08 -0.00 -0.09 19 6 0.12 0.01 -0.15 -0.14 0.00 0.04 0.06 -0.00 -0.07 20 6 -0.03 0.03 0.00 -0.01 0.03 -0.04 -0.02 -0.02 -0.00 21 6 0.11 -0.01 0.07 0.06 0.09 0.03 0.05 -0.03 -0.01 22 6 0.13 -0.02 0.08 0.13 0.09 0.05 0.17 -0.03 0.00 23 6 -0.06 -0.04 0.03 0.03 0.00 -0.05 0.01 0.01 -0.02 24 6 0.03 -0.04 0.06 0.13 -0.01 0.04 0.17 0.03 -0.01 25 6 -0.02 -0.04 0.05 0.04 -0.07 0.04 0.08 0.07 -0.06 26 6 -0.05 -0.03 0.06 -0.03 -0.09 0.02 -0.00 0.07 -0.08 27 6 -0.08 -0.02 0.05 -0.11 -0.10 0.00 -0.11 0.08 -0.12 28 6 -0.07 -0.01 0.04 -0.12 -0.10 0.00 -0.12 0.09 -0.15 29 6 -0.08 -0.03 0.02 -0.11 -0.10 0.00 -0.10 0.08 -0.15 30 6 -0.06 -0.04 0.03 -0.04 -0.08 0.03 0.01 0.07 -0.11 31 6 -0.01 0.03 0.04 -0.02 0.00 -0.01 -0.01 -0.01 -0.09 32 1 0.30 -0.06 -0.08 -0.04 0.13 0.09 -0.19 0.06 0.10 33 1 -0.04 0.03 -0.07 0.10 -0.09 -0.08 0.05 -0.02 0.09 34 1 -0.18 0.03 0.16 0.10 0.01 -0.07 -0.03 -0.01 -0.03 35 1 0.27 0.00 -0.30 -0.23 -0.03 0.13 0.15 0.01 -0.15 36 1 0.15 -0.02 0.10 0.14 0.09 0.02 0.08 -0.03 -0.00 37 1 -0.17 -0.04 0.00 -0.05 -0.02 -0.10 -0.12 0.02 -0.03 38 1 -0.04 -0.03 0.07 0.00 -0.08 0.02 0.03 0.07 -0.06 39 1 -0.08 -0.01 0.05 -0.13 -0.10 -0.00 -0.15 0.10 -0.12 40 1 -0.09 -0.03 0.01 -0.14 -0.10 0.00 -0.14 0.08 -0.17 41 1 -0.05 -0.05 0.03 -0.02 -0.08 0.03 0.04 0.05 -0.12 42 1 -0.10 0.08 -0.21 0.10 -0.19 0.14 0.01 -0.05 0.17 43 1 0.03 0.12 -0.16 -0.11 -0.27 0.02 -0.08 -0.08 0.15 13 14 15 A A A Frequencies -- 153.9453 164.8543 174.7392 Red. masses -- 8.5109 8.9269 9.3693 Frc consts -- 0.1188 0.1429 0.1686 IR Inten -- 10.0103 15.0805 2.2052 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.12 -0.09 -0.02 0.09 -0.01 0.01 -0.10 0.09 2 9 -0.03 -0.09 0.17 -0.18 0.13 -0.04 -0.11 -0.06 0.11 3 9 -0.17 0.05 0.24 -0.10 -0.18 0.14 -0.14 0.26 -0.05 4 8 -0.16 0.01 0.11 0.16 -0.07 -0.04 -0.05 0.02 -0.21 5 1 -0.18 0.12 0.10 0.18 -0.15 -0.15 -0.07 0.09 -0.03 6 7 0.09 0.04 -0.09 -0.09 -0.01 0.01 -0.05 0.00 -0.10 7 7 -0.06 -0.05 0.07 0.07 0.02 -0.01 0.06 -0.04 0.04 8 7 -0.03 -0.14 -0.01 0.12 0.04 0.03 0.17 -0.09 0.02 9 7 -0.14 0.08 -0.04 0.04 0.10 -0.01 -0.02 -0.06 -0.01 10 7 -0.07 0.07 -0.13 0.04 0.32 -0.05 -0.07 0.06 0.08 11 6 0.01 0.05 0.02 -0.05 -0.02 -0.02 -0.07 0.01 -0.03 12 6 0.06 -0.09 -0.10 0.03 0.02 0.04 0.10 -0.06 -0.07 13 6 0.01 -0.19 0.02 0.05 0.06 0.00 0.10 -0.12 0.02 14 6 -0.00 0.00 0.04 0.04 -0.05 -0.06 0.05 0.00 -0.08 15 6 0.04 0.02 0.05 0.03 -0.13 -0.12 0.15 0.12 -0.14 16 6 0.06 -0.01 0.07 0.02 -0.07 -0.16 0.19 0.10 -0.15 17 6 0.06 -0.04 0.06 -0.02 0.01 -0.07 0.02 0.03 -0.07 18 6 0.13 -0.04 -0.04 0.05 0.01 -0.03 -0.07 0.02 -0.09 19 6 0.08 0.00 -0.02 0.05 -0.03 0.01 -0.06 0.04 -0.12 20 6 -0.00 0.02 0.08 -0.00 -0.12 -0.02 0.03 0.14 -0.11 21 6 0.02 0.10 0.00 -0.02 -0.01 -0.08 0.03 -0.09 -0.03 22 6 -0.06 0.11 -0.03 0.01 0.07 -0.02 0.02 -0.09 0.00 23 6 0.02 0.05 -0.10 0.01 0.10 -0.01 -0.05 -0.04 0.08 24 6 -0.09 0.04 -0.07 0.04 0.10 -0.00 -0.06 -0.02 0.03 25 6 -0.04 -0.01 -0.06 0.03 0.02 0.03 -0.05 -0.00 0.05 26 6 0.01 -0.04 -0.08 0.02 -0.05 -0.02 -0.03 0.01 0.07 27 6 0.09 -0.06 -0.05 -0.03 -0.16 0.02 0.01 0.01 0.09 28 6 0.10 -0.06 -0.02 -0.06 -0.18 0.11 0.02 0.01 0.11 29 6 0.07 -0.04 -0.01 -0.06 -0.11 0.16 0.01 -0.00 0.10 30 6 0.00 -0.01 -0.03 -0.02 0.00 0.13 -0.04 -0.00 0.08 31 6 0.04 -0.04 -0.05 -0.03 -0.07 0.08 -0.01 0.02 0.11 32 1 0.00 0.15 0.06 -0.11 -0.05 -0.05 -0.17 0.06 -0.03 33 1 0.10 -0.14 -0.18 0.03 0.04 0.06 0.16 -0.10 -0.10 34 1 0.06 -0.01 0.10 -0.02 -0.07 -0.20 0.27 0.10 -0.16 35 1 0.18 -0.06 -0.11 0.06 0.06 -0.01 -0.15 -0.01 -0.03 36 1 0.04 0.10 -0.04 -0.06 -0.00 -0.14 0.01 -0.09 0.00 37 1 0.08 0.04 -0.11 -0.01 0.10 -0.01 -0.08 -0.02 0.10 38 1 -0.00 -0.03 -0.11 0.05 -0.04 -0.09 -0.05 0.01 0.08 39 1 0.11 -0.07 -0.05 -0.03 -0.23 -0.04 0.03 -0.00 0.09 40 1 0.09 -0.04 0.03 -0.09 -0.13 0.24 0.02 -0.00 0.10 41 1 -0.02 0.00 -0.02 -0.02 0.07 0.19 -0.05 0.01 0.09 42 1 0.15 -0.23 0.09 -0.03 0.08 -0.01 0.18 -0.14 0.08 43 1 -0.06 -0.31 -0.02 0.05 0.11 0.05 0.01 -0.19 0.03 16 17 18 A A A Frequencies -- 190.5771 221.6105 239.1631 Red. masses -- 7.4294 7.3177 6.9821 Frc consts -- 0.1590 0.2117 0.2353 IR Inten -- 2.8498 10.5476 4.8376 Atom AN X Y Z X Y Z X Y Z 1 16 -0.16 -0.01 -0.03 -0.01 -0.07 0.12 -0.00 0.06 -0.10 2 9 0.03 -0.07 0.10 0.14 -0.07 -0.02 0.06 0.04 -0.12 3 9 0.01 0.06 0.04 0.02 0.10 -0.04 -0.06 -0.00 -0.02 4 8 0.02 0.01 -0.03 -0.01 -0.04 -0.15 0.08 0.00 -0.05 5 1 0.02 0.02 -0.10 -0.02 -0.06 0.08 0.08 -0.04 -0.01 6 7 0.03 -0.01 -0.04 -0.04 0.00 0.02 -0.07 0.00 -0.11 7 7 -0.00 -0.01 -0.06 0.02 0.00 0.05 0.14 -0.05 0.06 8 7 -0.03 -0.00 -0.06 0.04 -0.01 0.04 0.26 -0.09 0.05 9 7 -0.15 -0.01 -0.05 0.02 0.04 -0.10 -0.07 -0.01 0.01 10 7 0.17 0.02 0.06 0.04 0.12 -0.14 -0.01 -0.03 0.10 11 6 0.03 -0.02 -0.05 -0.02 0.01 0.03 -0.07 0.01 -0.03 12 6 -0.00 -0.01 -0.05 0.01 -0.00 0.03 0.15 -0.07 -0.06 13 6 0.02 0.01 -0.03 -0.02 -0.01 0.02 0.10 -0.06 0.01 14 6 0.02 0.00 0.00 -0.01 -0.05 -0.03 0.05 -0.00 -0.02 15 6 0.06 0.04 0.01 -0.10 0.06 0.13 -0.14 0.00 0.10 16 6 0.08 0.01 0.02 -0.18 0.05 0.21 -0.28 0.01 0.19 17 6 0.05 -0.02 0.04 -0.04 0.01 0.08 -0.10 0.01 0.04 18 6 0.03 -0.02 0.03 0.02 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 0.02 -0.04 0.06 0.06 -0.11 -0.00 0.04 21 6 -0.12 -0.01 -0.04 0.03 -0.11 -0.03 0.07 0.02 -0.00 22 6 -0.25 -0.01 -0.07 0.01 -0.08 -0.03 -0.05 0.05 -0.01 23 6 0.28 0.01 0.08 -0.04 0.09 0.09 0.07 -0.03 -0.06 24 6 0.17 0.01 0.04 0.00 0.13 -0.05 0.01 -0.05 0.01 25 6 0.20 0.01 0.05 0.02 0.14 -0.08 0.01 -0.07 0.05 26 6 0.09 0.01 0.04 0.05 0.03 -0.18 -0.01 -0.01 0.10 27 6 -0.13 -0.01 -0.02 0.03 -0.13 -0.14 -0.03 0.06 0.08 28 6 -0.21 -0.01 -0.04 -0.00 -0.16 -0.04 -0.03 0.07 0.04 29 6 -0.12 -0.01 -0.02 -0.02 -0.04 0.06 -0.01 0.01 -0.01 30 6 0.10 0.00 0.03 0.01 0.12 0.01 0.01 -0.06 0.02 31 6 -0.11 -0.00 -0.01 0.01 -0.15 -0.05 -0.03 0.08 0.05 32 1 0.05 -0.02 -0.05 -0.05 0.01 0.03 -0.21 0.07 -0.04 33 1 -0.01 -0.00 -0.05 0.01 -0.01 0.03 0.23 -0.10 -0.10 34 1 0.11 0.02 0.02 -0.21 0.05 0.26 -0.36 0.01 0.23 35 1 -0.01 -0.03 0.06 0.10 -0.00 -0.11 0.14 0.01 -0.19 36 1 -0.11 -0.01 -0.02 0.06 -0.11 -0.01 0.13 0.03 -0.03 37 1 0.54 0.02 0.15 -0.07 0.15 0.16 0.15 -0.06 -0.08 38 1 0.14 0.01 0.05 0.10 0.05 -0.29 -0.02 -0.02 0.16 39 1 -0.20 -0.01 -0.04 0.05 -0.22 -0.21 -0.04 0.09 0.11 40 1 -0.18 -0.01 -0.04 -0.04 -0.06 0.20 0.00 0.02 -0.08 41 1 0.16 0.01 0.05 -0.00 0.20 0.08 0.03 -0.09 0.00 42 1 0.02 0.01 -0.05 -0.05 -0.01 0.03 0.15 -0.07 0.02 43 1 0.05 0.01 -0.05 -0.04 -0.00 0.04 -0.01 -0.08 0.08 19 20 21 A A A Frequencies -- 272.9610 283.4128 292.0015 Red. masses -- 10.9919 6.0502 6.8209 Frc consts -- 0.4825 0.2863 0.3427 IR Inten -- 3.8352 3.7977 3.8358 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 -0.04 0.18 -0.13 -0.02 0.03 -0.05 0.03 -0.05 2 9 -0.12 0.19 -0.12 -0.01 0.00 -0.01 -0.00 0.05 -0.02 3 9 -0.10 0.11 -0.12 0.00 -0.04 0.00 -0.04 0.13 -0.05 4 8 0.17 0.02 0.43 -0.13 0.03 0.09 0.34 -0.09 -0.06 5 1 0.19 -0.04 0.21 -0.15 0.15 -0.03 0.39 -0.33 -0.18 6 7 0.02 0.01 -0.10 -0.04 -0.02 -0.01 0.08 0.04 0.01 7 7 0.01 -0.05 0.03 0.08 0.03 -0.06 -0.17 -0.07 0.14 8 7 0.04 -0.10 -0.01 0.11 0.06 -0.01 -0.22 -0.14 0.02 9 7 -0.13 -0.00 0.04 0.06 0.00 0.02 0.09 0.02 0.01 10 7 0.10 -0.05 -0.15 -0.12 -0.02 -0.07 -0.08 0.00 0.00 11 6 -0.01 0.02 -0.02 -0.01 -0.02 -0.06 0.03 0.05 0.12 12 6 0.06 -0.07 -0.09 0.06 0.05 0.02 -0.11 -0.10 -0.04 13 6 0.10 -0.02 0.01 0.02 0.02 -0.01 -0.01 -0.02 0.03 14 6 0.08 0.06 0.13 -0.00 0.02 0.01 0.04 -0.05 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 -0.01 0.02 0.02 17 6 -0.03 0.02 -0.07 -0.01 -0.01 -0.01 -0.00 0.02 0.00 18 6 -0.04 0.02 -0.06 -0.00 -0.01 -0.00 0.00 0.01 -0.01 19 6 -0.06 -0.01 -0.05 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 20 6 -0.04 -0.01 -0.06 -0.01 -0.01 -0.01 -0.00 0.02 -0.00 21 6 0.04 0.07 0.12 0.06 0.01 0.04 -0.03 -0.04 -0.03 22 6 -0.06 -0.00 0.07 -0.03 -0.01 0.01 0.01 0.01 -0.01 23 6 -0.06 0.00 0.15 0.29 0.01 0.12 0.14 0.01 0.00 24 6 -0.06 0.01 0.05 0.13 0.02 0.05 0.10 0.01 0.01 25 6 0.05 0.00 0.01 -0.10 0.01 -0.03 -0.05 -0.00 -0.02 26 6 0.09 -0.04 -0.04 -0.18 -0.02 -0.07 -0.11 -0.00 -0.02 27 6 0.01 -0.06 -0.08 0.02 -0.02 -0.02 -0.00 0.01 0.01 28 6 -0.04 -0.06 -0.15 0.20 -0.01 0.02 0.11 0.01 0.04 29 6 0.02 -0.01 -0.09 0.00 -0.00 -0.01 -0.01 0.00 0.01 30 6 0.09 0.01 -0.05 -0.18 -0.00 -0.06 -0.11 -0.01 -0.02 31 6 -0.02 -0.07 -0.17 0.19 -0.01 0.01 0.10 0.01 0.04 32 1 -0.04 0.09 -0.00 -0.06 -0.07 -0.09 0.12 0.15 0.19 33 1 0.10 -0.11 -0.15 0.08 0.07 0.06 -0.14 -0.15 -0.14 34 1 -0.03 -0.01 -0.04 0.01 -0.01 -0.03 -0.04 0.02 0.03 35 1 -0.05 0.00 -0.06 0.00 -0.01 -0.01 0.01 0.01 -0.03 36 1 -0.01 0.07 0.18 0.18 0.00 0.10 -0.03 -0.03 -0.09 37 1 -0.06 0.03 0.18 0.49 0.03 0.18 0.21 0.01 0.00 38 1 0.14 -0.03 -0.06 -0.31 -0.03 -0.11 -0.19 -0.01 -0.04 39 1 -0.01 -0.03 -0.05 0.02 -0.02 -0.02 -0.00 -0.00 -0.00 40 1 0.01 -0.02 -0.05 -0.00 -0.01 0.01 -0.02 0.00 0.00 41 1 0.14 -0.03 -0.07 -0.28 -0.01 -0.08 -0.17 -0.00 -0.03 42 1 0.16 -0.02 -0.08 -0.01 0.02 0.03 0.02 -0.02 -0.11 43 1 0.10 -0.00 0.02 0.02 0.02 -0.02 0.02 0.02 0.04 22 23 24 A A A Frequencies -- 311.7675 343.3120 357.8398 Red. masses -- 10.5516 8.1375 4.5863 Frc consts -- 0.6043 0.5651 0.3460 IR Inten -- 5.4212 25.8986 15.0528 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 0.15 -0.06 -0.06 0.03 -0.04 3 9 -0.03 0.02 -0.03 -0.06 0.31 -0.10 0.01 -0.11 -0.01 4 8 -0.04 0.04 0.35 -0.11 -0.27 0.03 -0.01 0.10 -0.17 5 1 -0.04 0.14 -0.06 -0.13 -0.18 0.07 -0.03 0.18 -0.04 6 7 0.01 0.01 0.02 -0.03 -0.02 0.10 0.02 0.01 0.07 7 7 -0.03 0.00 0.02 0.02 0.09 -0.09 -0.08 0.01 0.04 8 7 -0.04 -0.00 0.01 -0.00 0.15 -0.02 -0.10 -0.00 0.01 9 7 0.02 -0.13 -0.19 -0.06 0.04 -0.01 -0.13 -0.00 -0.02 10 7 -0.04 0.13 0.17 0.01 -0.01 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 -0.08 0.00 0.04 13 6 0.02 0.00 0.01 -0.04 -0.09 0.01 0.06 -0.02 0.02 14 6 0.04 0.06 0.04 0.01 -0.26 0.02 0.09 0.06 0.02 15 6 0.00 -0.00 0.00 0.05 -0.08 0.06 -0.01 0.01 0.01 16 6 -0.02 -0.02 0.02 0.02 -0.06 0.03 0.02 -0.02 -0.03 17 6 -0.01 -0.00 0.01 0.03 -0.05 0.01 0.00 -0.03 -0.04 18 6 0.00 -0.01 -0.01 0.05 -0.06 0.02 0.01 -0.03 -0.05 19 6 -0.01 0.02 -0.01 0.02 -0.13 0.04 -0.05 -0.01 -0.01 20 6 -0.02 -0.00 -0.02 0.06 -0.05 0.07 -0.06 -0.01 0.00 21 6 0.10 0.04 0.00 0.16 -0.12 -0.01 0.34 0.00 0.11 22 6 0.05 -0.16 -0.16 -0.01 0.03 0.01 -0.00 0.00 0.01 23 6 0.06 -0.07 -0.13 0.03 0.02 -0.04 0.08 0.00 0.03 24 6 0.02 -0.03 -0.13 -0.03 0.01 -0.02 -0.07 -0.00 -0.01 25 6 0.02 0.15 -0.10 -0.00 -0.03 0.00 -0.02 0.00 -0.00 26 6 0.03 0.17 -0.09 0.01 -0.02 0.03 0.03 0.00 0.00 27 6 0.01 0.03 -0.03 0.00 0.01 0.02 0.02 -0.00 0.00 28 6 -0.06 -0.00 0.16 -0.02 0.01 -0.00 -0.04 -0.01 -0.02 29 6 -0.04 0.03 0.17 0.01 -0.01 -0.01 0.01 0.00 0.00 30 6 -0.01 0.15 0.09 0.02 -0.03 0.00 0.04 0.01 0.01 31 6 -0.07 -0.03 0.22 -0.03 0.02 -0.00 -0.05 -0.01 -0.02 32 1 0.02 0.02 0.03 0.04 -0.14 -0.06 0.07 0.01 0.08 33 1 -0.02 -0.00 0.01 -0.07 0.18 0.20 -0.11 0.01 0.04 34 1 -0.03 -0.02 0.02 0.02 -0.06 0.04 0.06 -0.02 -0.05 35 1 0.02 -0.03 -0.04 0.06 -0.05 0.03 0.04 -0.04 -0.09 36 1 0.12 0.02 0.16 0.40 -0.10 -0.13 0.68 -0.01 0.21 37 1 0.10 -0.05 -0.09 0.10 0.02 -0.04 0.24 0.00 0.07 38 1 0.04 0.17 -0.13 0.02 -0.02 0.05 0.05 0.00 0.00 39 1 0.05 -0.10 -0.13 0.01 0.02 0.03 0.04 0.00 0.01 40 1 -0.05 0.02 0.21 0.02 -0.00 -0.03 0.03 0.00 0.01 41 1 -0.04 0.29 0.20 0.04 -0.04 -0.00 0.07 0.01 0.01 42 1 0.06 -0.00 -0.00 -0.20 -0.07 0.19 0.18 -0.06 0.07 43 1 0.03 -0.00 -0.00 0.09 -0.10 -0.09 0.03 -0.13 -0.05 25 26 27 A A A Frequencies -- 375.6019 392.9162 400.1216 Red. masses -- 7.6892 3.1696 3.0325 Frc consts -- 0.6391 0.2883 0.2860 IR Inten -- 3.1403 23.9766 1.6032 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.01 0.00 -0.01 -0.01 -0.01 0.02 -0.01 2 9 0.07 -0.01 -0.18 -0.06 0.10 -0.06 0.05 -0.11 0.05 3 9 -0.08 0.03 0.18 0.03 0.07 0.01 0.01 -0.02 0.01 4 8 -0.00 0.03 -0.01 -0.08 0.07 -0.08 -0.02 -0.11 0.08 5 1 -0.01 0.07 0.03 -0.10 0.11 0.19 -0.01 -0.11 -0.13 6 7 0.01 -0.00 0.02 0.00 0.02 -0.06 -0.01 0.02 -0.02 7 7 -0.03 0.01 -0.01 0.00 -0.05 0.07 0.00 -0.03 0.06 8 7 -0.04 0.02 -0.01 0.03 -0.09 0.03 0.03 -0.05 0.03 9 7 -0.02 0.00 -0.01 0.00 -0.01 0.00 -0.04 0.02 -0.01 10 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.00 0.01 11 6 0.01 -0.00 0.01 -0.02 0.03 0.02 -0.02 0.03 0.03 12 6 -0.03 0.01 0.01 0.04 -0.07 -0.05 0.02 -0.04 -0.01 13 6 0.04 -0.03 0.02 -0.06 0.16 -0.05 -0.09 0.11 -0.06 14 6 0.04 0.02 0.00 -0.02 0.04 0.00 -0.03 -0.09 -0.01 15 6 0.11 0.02 -0.11 -0.02 -0.01 0.04 -0.01 -0.00 -0.02 16 6 -0.10 0.00 0.07 0.05 -0.10 0.01 -0.00 0.09 -0.07 17 6 -0.23 -0.03 0.13 0.03 -0.11 0.02 -0.04 0.10 -0.03 18 6 -0.25 -0.04 0.22 0.04 -0.12 0.08 -0.06 0.11 -0.02 19 6 0.25 -0.06 -0.23 0.05 -0.09 0.01 0.03 0.04 -0.02 20 6 0.28 -0.00 -0.20 0.04 -0.02 0.05 0.02 0.00 -0.03 21 6 0.05 0.01 0.01 -0.01 0.02 0.01 0.14 -0.05 0.01 22 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 23 6 0.01 0.00 0.01 -0.00 -0.01 0.00 0.04 0.02 -0.00 24 6 -0.01 0.00 -0.00 0.00 -0.01 0.00 -0.04 0.01 -0.01 25 6 -0.00 -0.01 0.00 0.00 0.01 -0.01 -0.03 -0.02 -0.00 26 6 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.00 -0.01 0.01 27 6 0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.03 0.00 0.02 28 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 -0.01 29 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.01 30 6 0.01 -0.01 0.00 -0.00 0.01 -0.00 0.03 -0.01 0.01 31 6 -0.01 0.00 -0.01 0.00 -0.01 0.01 -0.03 0.01 -0.01 32 1 0.03 -0.02 0.01 -0.06 0.10 0.05 -0.05 0.07 0.04 33 1 -0.04 0.02 0.03 0.06 -0.11 -0.11 0.04 -0.06 -0.05 34 1 -0.09 0.00 0.11 0.14 -0.10 0.06 -0.04 0.09 -0.14 35 1 -0.42 0.02 0.43 -0.01 -0.14 0.11 -0.06 0.17 0.03 36 1 0.06 0.01 0.02 -0.01 0.02 0.03 0.32 -0.05 0.01 37 1 0.03 0.01 0.02 -0.00 -0.01 -0.00 0.10 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 0.01 0.01 -0.00 -0.01 -0.01 0.07 0.01 0.03 40 1 0.01 -0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 -0.02 41 1 0.01 -0.01 -0.00 -0.01 0.02 0.00 0.07 -0.02 0.01 42 1 0.12 -0.06 0.09 -0.31 0.27 -0.41 -0.40 0.23 -0.36 43 1 0.02 -0.13 -0.04 0.09 0.54 0.15 0.10 0.49 0.11 28 29 30 A A A Frequencies -- 407.3956 444.7886 449.1951 Red. masses -- 2.9425 8.2751 7.5528 Frc consts -- 0.2877 0.9646 0.8979 IR Inten -- 0.0244 208.7170 134.3680 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.01 0.06 -0.08 0.00 -0.06 0.07 2 9 -0.00 0.01 -0.00 -0.15 -0.16 -0.12 -0.14 -0.14 -0.13 3 9 -0.00 0.00 -0.00 0.17 0.09 0.12 0.17 0.08 0.14 4 8 0.00 0.01 -0.01 0.08 -0.02 -0.03 0.01 0.04 0.08 5 1 0.00 0.00 0.01 0.11 -0.16 -0.01 -0.01 0.03 0.42 6 7 0.00 -0.00 -0.00 -0.01 -0.01 -0.02 0.00 0.01 0.03 7 7 0.00 0.00 -0.01 0.04 0.00 -0.03 -0.03 0.00 0.02 8 7 -0.00 0.00 -0.00 0.03 0.01 -0.01 -0.02 -0.00 0.00 9 7 0.00 -0.00 0.00 -0.02 -0.11 0.16 0.00 0.10 -0.17 10 7 0.00 0.00 -0.00 0.04 0.03 -0.05 -0.06 -0.02 0.06 11 6 0.00 -0.00 -0.00 -0.00 -0.02 -0.04 0.00 0.01 0.03 12 6 -0.00 0.00 -0.00 0.03 0.01 -0.01 -0.02 -0.00 0.02 13 6 0.00 -0.01 0.00 -0.03 -0.05 0.03 0.02 0.00 -0.02 14 6 -0.00 0.01 0.00 -0.06 -0.01 0.07 0.03 0.03 -0.04 15 6 0.00 0.00 0.00 -0.09 0.06 0.07 0.00 0.07 -0.04 16 6 0.00 -0.01 0.01 -0.00 0.13 -0.12 -0.08 0.08 -0.03 17 6 0.00 -0.01 0.00 -0.10 -0.02 -0.19 -0.08 -0.05 -0.16 18 6 0.00 -0.01 0.00 -0.05 0.01 -0.05 0.04 -0.03 -0.07 19 6 -0.00 -0.00 0.00 0.04 -0.16 0.03 -0.06 -0.11 0.13 20 6 -0.00 0.00 0.00 0.06 0.06 0.18 0.07 0.08 0.15 21 6 -0.02 0.00 -0.00 -0.04 -0.00 0.11 0.06 0.03 -0.10 22 6 0.01 0.00 0.00 -0.01 0.01 0.13 -0.01 -0.00 -0.13 23 6 -0.01 -0.00 -0.00 0.04 -0.15 0.01 -0.06 0.14 0.00 24 6 -0.00 -0.00 0.00 -0.03 -0.15 0.10 0.05 0.12 -0.09 25 6 0.01 0.00 0.00 -0.06 0.13 -0.02 0.12 -0.11 0.01 26 6 -0.20 -0.01 -0.05 0.02 0.11 -0.07 -0.01 -0.09 0.05 27 6 0.20 0.02 0.05 0.04 0.01 -0.05 -0.07 -0.01 0.03 28 6 0.00 -0.00 -0.00 -0.02 -0.03 -0.02 0.03 0.03 0.03 29 6 -0.20 -0.02 -0.05 0.02 0.08 0.06 -0.05 -0.08 -0.06 30 6 0.21 0.02 0.05 -0.02 0.17 0.01 0.02 -0.15 -0.01 31 6 -0.00 -0.00 -0.00 -0.04 -0.13 -0.01 0.09 0.13 0.04 32 1 0.00 -0.00 -0.00 -0.02 -0.03 -0.05 0.01 0.01 0.03 33 1 -0.00 0.00 0.00 0.05 0.02 0.00 -0.04 0.00 0.02 34 1 0.00 -0.01 0.01 0.08 0.12 -0.08 -0.06 0.08 0.13 35 1 0.00 -0.01 -0.00 -0.01 0.21 0.06 0.14 0.12 -0.06 36 1 -0.04 0.00 -0.00 -0.04 -0.00 0.10 0.08 0.02 -0.04 37 1 0.02 -0.01 -0.00 0.10 -0.25 -0.11 -0.14 0.23 0.11 38 1 -0.46 -0.03 -0.11 0.07 0.13 -0.17 -0.09 -0.11 0.13 39 1 0.42 0.03 0.10 0.09 -0.03 -0.08 -0.16 0.01 0.03 40 1 -0.45 -0.04 -0.10 0.04 0.07 0.18 -0.12 -0.07 -0.18 41 1 0.42 0.04 0.10 0.00 0.21 0.04 -0.04 -0.19 -0.05 42 1 0.03 -0.02 0.03 0.08 -0.09 0.15 0.05 -0.01 -0.00 43 1 -0.01 -0.03 -0.01 -0.11 -0.18 -0.03 -0.01 -0.02 -0.01 31 32 33 A A A Frequencies -- 460.1866 483.3333 499.0112 Red. masses -- 5.4733 5.0919 1.1729 Frc consts -- 0.6829 0.7009 0.1721 IR Inten -- 0.5346 16.2242 29.5829 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.02 -0.02 -0.00 0.02 -0.01 -0.01 0.01 -0.00 2 9 0.02 0.01 0.02 0.02 -0.02 -0.00 0.01 0.01 0.02 3 9 -0.03 -0.03 -0.03 -0.03 0.01 0.03 -0.01 -0.03 -0.00 4 8 -0.01 -0.03 -0.02 -0.06 0.01 -0.03 0.02 -0.01 -0.01 5 1 -0.02 -0.01 0.11 -0.10 0.11 0.26 -0.01 -0.11 0.97 6 7 -0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.00 0.00 7 7 0.00 0.00 0.00 -0.03 -0.01 0.01 0.00 0.00 -0.00 8 7 0.00 0.00 0.00 -0.02 -0.01 -0.00 0.00 0.00 -0.00 9 7 -0.10 -0.04 0.03 -0.02 -0.05 0.06 0.00 -0.01 -0.00 10 7 -0.11 -0.00 -0.05 0.00 0.00 -0.03 0.00 0.01 0.02 11 6 -0.00 0.00 0.00 0.01 0.01 0.01 -0.00 -0.00 0.00 12 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.01 13 6 0.00 0.00 0.00 0.05 0.06 0.00 -0.01 -0.01 -0.00 14 6 0.02 -0.03 0.04 0.06 -0.02 -0.00 -0.00 -0.01 0.01 15 6 -0.03 -0.01 0.04 0.24 -0.05 -0.20 -0.02 0.01 0.00 16 6 0.03 0.02 -0.03 -0.16 0.02 0.11 0.02 0.01 -0.01 17 6 0.01 0.03 -0.00 -0.01 0.03 -0.01 0.04 0.01 -0.02 18 6 -0.05 0.03 0.00 0.09 0.03 -0.11 -0.03 0.02 0.00 19 6 0.03 0.01 -0.06 -0.22 -0.03 0.22 0.00 0.00 -0.03 20 6 -0.03 -0.01 -0.02 0.18 -0.06 -0.14 -0.01 0.01 -0.02 21 6 0.08 -0.02 0.06 -0.01 0.01 0.00 0.01 0.01 -0.01 22 6 -0.12 -0.00 0.02 -0.00 0.02 0.03 0.01 0.01 -0.00 23 6 -0.14 -0.05 -0.05 -0.00 -0.07 0.01 0.01 -0.01 0.00 24 6 0.07 -0.04 0.05 -0.01 -0.07 0.05 0.01 -0.02 -0.01 25 6 0.29 0.06 0.07 0.01 0.04 0.02 -0.01 -0.00 -0.02 26 6 0.02 0.04 -0.02 0.00 0.03 -0.01 -0.00 0.01 -0.02 27 6 -0.18 -0.01 -0.06 -0.01 0.00 -0.01 0.01 0.01 -0.01 28 6 0.10 0.00 0.02 0.01 -0.01 -0.01 -0.00 0.00 0.01 29 6 -0.18 0.01 -0.03 -0.02 0.03 0.02 0.01 -0.01 -0.00 30 6 0.01 0.06 0.01 -0.00 0.06 0.01 -0.00 -0.00 -0.01 31 6 0.30 -0.02 0.07 0.02 -0.05 -0.00 -0.02 -0.00 0.02 32 1 -0.00 -0.00 -0.00 0.02 0.02 0.02 -0.00 -0.01 -0.00 33 1 0.00 0.00 0.00 -0.04 -0.01 -0.02 0.01 0.01 0.01 34 1 0.05 0.02 -0.08 -0.46 0.02 0.29 -0.01 0.01 0.10 35 1 -0.10 0.03 0.05 0.21 0.06 -0.21 -0.09 0.00 0.06 36 1 0.19 -0.02 0.07 -0.05 0.01 -0.03 -0.01 0.01 -0.03 37 1 -0.23 -0.09 -0.11 0.01 -0.11 -0.04 0.03 -0.02 -0.00 38 1 -0.13 0.03 -0.09 0.00 0.04 -0.04 0.00 0.01 -0.01 39 1 -0.42 -0.04 -0.13 -0.02 -0.00 -0.02 0.03 -0.01 -0.02 40 1 -0.44 -0.01 -0.05 -0.04 0.03 0.05 0.03 -0.00 -0.01 41 1 -0.16 0.05 -0.03 -0.01 0.06 0.01 0.00 0.00 -0.00 42 1 -0.05 0.02 -0.03 -0.09 0.11 -0.14 -0.03 -0.01 0.01 43 1 0.05 0.05 0.00 0.18 0.22 0.04 -0.01 -0.01 -0.00 34 35 36 A A A Frequencies -- 535.1584 540.9826 555.2738 Red. masses -- 6.3560 7.0925 6.3055 Frc consts -- 1.0725 1.2230 1.1455 IR Inten -- 725.9566 77.1508 9.3156 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.01 -0.05 -0.02 0.14 0.12 -0.07 -0.04 -0.01 2 9 -0.06 0.03 -0.06 -0.03 0.02 -0.03 0.02 -0.01 0.04 3 9 0.09 -0.05 0.10 0.04 -0.02 0.05 -0.02 0.05 -0.01 4 8 0.05 -0.10 0.07 0.01 -0.05 0.03 0.07 0.03 -0.02 5 1 0.09 -0.27 0.07 0.04 -0.08 -0.44 0.11 -0.17 -0.08 6 7 -0.02 -0.00 0.00 -0.01 -0.00 -0.00 -0.02 -0.01 -0.01 7 7 0.03 0.01 0.00 0.01 0.00 -0.00 0.04 0.00 0.00 8 7 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 9 7 0.00 -0.01 0.01 0.00 -0.05 0.04 -0.14 0.00 -0.03 10 7 0.03 -0.05 -0.12 -0.07 0.11 0.22 -0.10 -0.01 -0.01 11 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 12 6 0.02 0.01 0.01 0.01 0.00 0.00 0.04 0.00 0.00 13 6 -0.11 -0.03 -0.03 -0.04 -0.01 -0.01 -0.16 -0.04 -0.02 14 6 -0.08 -0.04 -0.06 -0.04 -0.02 -0.02 -0.14 0.06 -0.05 15 6 -0.00 0.17 -0.09 0.01 0.08 -0.04 -0.05 -0.03 -0.03 16 6 0.04 -0.07 0.08 0.01 -0.03 0.05 -0.02 -0.05 -0.02 17 6 0.05 -0.15 0.02 0.01 -0.07 0.02 0.05 -0.00 -0.02 18 6 0.04 -0.15 0.03 0.02 -0.08 0.01 0.04 -0.00 0.05 19 6 -0.14 0.30 -0.05 -0.08 0.14 -0.02 0.01 -0.00 0.07 20 6 -0.01 0.23 -0.12 0.00 0.11 -0.07 0.08 -0.04 -0.04 21 6 0.05 -0.08 -0.02 0.02 -0.04 0.00 0.02 0.08 0.02 22 6 -0.02 -0.03 -0.01 -0.04 -0.00 0.02 0.37 0.05 0.09 23 6 0.00 0.02 -0.04 -0.02 -0.12 0.05 0.11 -0.00 0.03 24 6 -0.03 0.03 0.04 0.01 -0.11 -0.05 -0.16 -0.00 -0.04 25 6 -0.02 0.04 0.10 0.05 -0.06 -0.19 -0.04 -0.01 -0.02 26 6 -0.02 -0.01 0.10 0.05 0.02 -0.20 0.11 0.01 0.02 27 6 -0.03 -0.02 0.09 0.03 0.05 -0.19 -0.09 -0.01 -0.03 28 6 0.01 -0.01 -0.03 -0.02 0.04 0.06 -0.13 -0.01 -0.03 29 6 -0.02 0.06 0.05 0.03 -0.10 -0.12 -0.08 -0.02 -0.02 30 6 -0.02 0.06 0.07 0.05 -0.10 -0.14 0.10 0.00 0.02 31 6 0.04 -0.03 -0.10 -0.04 -0.01 0.25 0.26 0.04 0.07 32 1 -0.02 -0.01 -0.01 -0.01 -0.00 -0.01 -0.03 -0.01 -0.02 33 1 0.04 0.01 0.02 0.02 0.00 0.00 0.08 0.01 0.01 34 1 0.14 -0.07 0.31 0.07 -0.03 0.10 -0.11 -0.04 0.03 35 1 -0.01 -0.40 -0.11 0.01 -0.19 -0.07 0.01 0.01 0.09 36 1 0.25 -0.08 0.00 0.14 -0.04 0.03 -0.20 0.09 -0.03 37 1 0.07 -0.00 -0.04 0.01 -0.16 0.00 0.25 0.01 0.08 38 1 -0.01 -0.00 0.06 0.04 0.01 -0.13 0.29 0.02 0.06 39 1 -0.05 0.04 0.13 0.06 -0.07 -0.29 0.02 -0.01 -0.01 40 1 -0.05 0.05 0.13 0.06 -0.07 -0.27 0.04 -0.01 -0.00 41 1 -0.02 0.04 0.05 0.04 -0.06 -0.11 0.28 0.02 0.06 42 1 -0.14 -0.03 0.01 -0.06 -0.00 -0.00 -0.01 -0.09 0.12 43 1 -0.13 -0.04 -0.01 -0.04 0.00 -0.00 -0.33 -0.19 -0.02 37 38 39 A A A Frequencies -- 564.6347 568.1329 579.7766 Red. masses -- 3.7437 7.0941 3.7436 Frc consts -- 0.7032 1.3491 0.7414 IR Inten -- 39.5508 2.7425 73.8548 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.04 0.01 -0.00 0.05 -0.01 0.02 0.01 -0.01 2 9 -0.01 -0.00 0.05 -0.00 0.01 -0.01 -0.03 0.01 0.01 3 9 -0.04 0.02 0.01 0.01 -0.02 0.01 -0.01 -0.03 0.01 4 8 0.06 0.04 -0.02 -0.02 -0.01 -0.00 -0.03 -0.01 0.00 5 1 0.10 -0.13 -0.26 -0.03 0.03 0.01 -0.04 0.08 -0.07 6 7 -0.02 -0.01 -0.02 0.00 -0.00 -0.00 0.01 0.00 0.00 7 7 0.05 -0.00 -0.00 -0.01 -0.00 -0.01 -0.02 -0.00 -0.00 8 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 0.03 0.02 0.01 0.01 -0.04 0.02 0.11 0.02 0.01 10 7 0.03 -0.01 0.03 -0.02 -0.13 0.07 -0.07 0.00 -0.03 11 6 -0.01 -0.01 -0.02 0.00 -0.00 -0.00 0.01 0.00 0.00 12 6 0.04 0.00 0.00 -0.00 -0.00 -0.01 -0.02 -0.00 -0.01 13 6 -0.13 -0.03 -0.01 0.03 0.01 0.02 0.08 0.02 0.02 14 6 -0.10 0.05 0.01 0.02 -0.02 0.03 0.06 -0.02 0.04 15 6 -0.08 -0.03 0.04 0.02 0.02 0.01 -0.01 0.02 0.07 16 6 -0.07 -0.02 0.02 0.01 0.02 0.01 -0.02 0.04 0.05 17 6 0.21 0.00 -0.17 -0.01 -0.00 0.01 0.12 -0.00 -0.11 18 6 -0.01 0.01 0.06 -0.02 -0.01 -0.03 -0.06 -0.00 -0.01 19 6 -0.02 -0.03 0.06 -0.02 -0.00 -0.02 -0.02 -0.03 -0.04 20 6 0.15 -0.05 -0.11 -0.01 0.02 -0.00 0.01 0.01 -0.02 21 6 0.06 0.05 0.06 -0.03 -0.04 0.02 -0.03 -0.05 -0.00 22 6 -0.13 0.02 -0.02 0.00 -0.04 0.03 -0.16 -0.03 -0.04 23 6 -0.04 0.02 -0.01 0.01 -0.04 0.02 0.00 0.03 -0.00 24 6 0.04 0.02 0.00 -0.01 -0.03 0.01 0.02 0.01 -0.00 25 6 0.04 0.01 -0.01 -0.02 0.12 -0.07 -0.17 -0.03 -0.03 26 6 -0.03 0.00 -0.02 0.02 0.11 -0.05 0.03 -0.01 0.02 27 6 0.02 -0.02 0.00 -0.01 -0.21 0.08 -0.01 0.01 -0.00 28 6 0.06 -0.01 0.02 -0.03 -0.16 0.06 -0.21 -0.00 -0.06 29 6 0.02 -0.03 0.00 0.00 -0.24 0.04 -0.01 0.02 -0.00 30 6 -0.03 -0.01 -0.02 0.02 0.10 -0.06 0.05 -0.01 0.02 31 6 -0.10 0.05 -0.03 0.04 0.53 -0.16 0.22 -0.02 0.06 32 1 -0.03 -0.01 -0.02 0.01 0.00 -0.00 0.01 0.00 0.00 33 1 0.09 0.00 0.01 -0.01 -0.00 -0.01 -0.04 -0.00 -0.01 34 1 -0.35 -0.01 0.18 0.04 0.02 0.01 -0.13 0.04 0.13 35 1 -0.30 0.01 0.36 0.00 -0.02 -0.05 -0.25 -0.02 0.17 36 1 0.32 0.05 0.14 -0.07 -0.04 0.02 0.07 -0.05 0.03 37 1 -0.05 0.04 0.01 0.01 -0.08 -0.04 -0.05 0.03 -0.00 38 1 -0.12 -0.00 -0.06 0.11 0.14 -0.24 0.40 0.02 0.12 39 1 -0.04 -0.04 -0.03 0.08 -0.36 -0.03 0.34 0.06 0.09 40 1 -0.05 -0.04 -0.01 0.00 -0.27 0.23 0.32 0.05 0.06 41 1 -0.13 0.00 -0.03 0.02 0.26 0.08 0.40 0.00 0.09 42 1 0.01 -0.08 0.10 -0.01 0.03 -0.02 0.03 0.04 -0.04 43 1 -0.25 -0.16 -0.02 0.08 0.05 0.01 0.15 0.08 0.02 40 41 42 A A A Frequencies -- 590.5002 600.2645 630.5567 Red. masses -- 4.0455 7.7227 8.5432 Frc consts -- 0.8311 1.6395 2.0013 IR Inten -- 143.4180 19.0018 1023.9248 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.04 -0.02 -0.02 0.15 0.08 0.01 -0.16 -0.04 2 9 -0.04 0.03 0.00 -0.03 -0.10 0.00 -0.11 -0.16 -0.10 3 9 0.01 -0.05 0.03 -0.04 0.07 -0.05 -0.04 0.03 -0.06 4 8 -0.06 -0.04 0.01 -0.02 0.05 0.07 -0.05 -0.07 -0.06 5 1 -0.08 0.14 -0.24 -0.04 0.14 0.07 -0.09 0.07 0.12 6 7 0.02 0.00 0.01 0.01 0.02 0.06 0.05 -0.00 -0.01 7 7 -0.04 -0.00 -0.00 -0.07 0.01 0.04 -0.08 -0.01 -0.04 8 7 0.01 -0.00 0.00 0.03 -0.00 -0.01 0.06 0.01 0.02 9 7 -0.09 -0.00 -0.05 0.03 -0.20 -0.08 -0.06 0.16 0.16 10 7 0.03 0.00 -0.00 0.02 -0.02 -0.07 -0.02 0.01 0.06 11 6 0.01 0.00 0.01 0.00 0.02 0.06 0.03 -0.01 -0.02 12 6 -0.03 -0.00 -0.01 -0.06 -0.01 0.03 -0.08 0.00 -0.04 13 6 0.12 0.03 0.02 0.08 -0.01 -0.09 0.17 0.03 0.10 14 6 0.09 -0.04 0.04 0.07 0.04 -0.20 0.08 -0.07 0.08 15 6 -0.01 0.05 0.11 -0.09 -0.06 -0.07 -0.02 -0.05 -0.02 16 6 -0.02 0.07 0.09 -0.13 -0.11 -0.05 -0.07 -0.09 -0.04 17 6 0.18 -0.01 -0.16 0.10 -0.02 -0.12 0.02 -0.04 -0.10 18 6 -0.10 -0.02 -0.02 0.10 0.05 0.20 0.13 0.05 0.20 19 6 -0.04 -0.04 -0.08 0.18 0.16 0.05 0.12 0.37 0.07 20 6 0.00 0.04 -0.03 -0.07 -0.02 0.09 -0.06 0.02 -0.01 21 6 -0.06 -0.08 -0.02 0.06 0.02 -0.21 -0.05 0.04 0.09 22 6 0.24 -0.07 0.07 0.03 -0.05 -0.16 0.00 0.17 0.17 23 6 0.03 0.03 0.01 -0.02 -0.14 0.07 0.02 0.03 -0.08 24 6 -0.04 0.01 -0.02 -0.00 -0.12 0.02 -0.00 0.05 0.03 25 6 0.07 -0.00 0.02 -0.01 0.03 0.03 0.01 -0.01 -0.02 26 6 -0.00 -0.01 0.01 -0.02 0.05 0.07 0.02 -0.03 -0.09 27 6 -0.01 0.01 0.00 -0.02 -0.01 0.09 0.02 -0.01 -0.09 28 6 0.09 0.02 0.02 -0.00 -0.02 -0.00 0.00 0.00 -0.00 29 6 -0.01 0.01 -0.00 -0.01 0.01 0.03 0.01 -0.01 -0.02 30 6 -0.01 -0.01 0.01 -0.01 0.05 0.01 0.01 -0.01 -0.02 31 6 -0.07 -0.03 -0.02 0.02 -0.04 -0.05 -0.02 0.07 0.03 32 1 0.02 0.01 0.01 0.03 0.01 0.06 0.04 -0.00 -0.01 33 1 -0.08 -0.01 -0.02 -0.15 0.00 0.04 -0.23 -0.01 -0.09 34 1 -0.16 0.07 0.21 -0.24 -0.11 -0.01 -0.16 -0.10 0.03 35 1 -0.37 -0.08 0.21 -0.08 0.10 0.41 0.08 0.07 0.24 36 1 -0.43 -0.08 -0.09 0.10 0.01 -0.15 -0.10 0.06 -0.10 37 1 0.02 0.02 0.00 0.03 -0.24 -0.05 -0.02 0.09 -0.01 38 1 -0.16 -0.03 -0.01 -0.01 0.06 0.04 0.03 -0.03 -0.09 39 1 -0.18 0.01 -0.03 -0.03 0.01 0.10 0.03 -0.04 -0.12 40 1 -0.15 0.00 -0.05 -0.02 0.00 0.10 0.01 -0.01 -0.05 41 1 -0.15 -0.03 -0.04 -0.01 0.06 0.02 0.00 -0.01 -0.01 42 1 0.02 0.06 -0.07 0.15 -0.03 -0.06 0.01 0.09 -0.03 43 1 0.22 0.13 0.03 -0.01 -0.06 -0.07 0.33 0.18 0.10 43 44 45 A A A Frequencies -- 649.2803 659.4560 660.4802 Red. masses -- 6.4697 4.4123 6.3668 Frc consts -- 1.6069 1.1305 1.6364 IR Inten -- 277.4425 73.1606 38.6584 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.13 0.04 0.00 0.01 0.01 -0.01 -0.03 0.03 2 9 0.03 0.07 0.04 0.03 0.03 0.03 0.01 0.02 0.01 3 9 0.06 -0.02 0.06 0.02 0.01 0.02 0.02 -0.01 0.01 4 8 -0.01 -0.10 -0.01 0.02 0.00 0.01 -0.01 -0.03 -0.00 5 1 -0.00 -0.06 -0.29 0.04 -0.10 0.02 -0.02 0.03 -0.12 6 7 0.02 0.01 0.04 0.14 -0.01 0.00 -0.08 0.01 0.02 7 7 -0.05 0.01 0.01 -0.18 -0.02 -0.08 0.08 0.02 0.05 8 7 0.07 0.00 0.00 0.28 0.02 0.09 -0.13 -0.01 -0.06 9 7 -0.04 0.03 0.08 0.04 -0.02 0.00 -0.03 -0.04 0.04 10 7 0.00 0.01 -0.01 0.00 -0.02 -0.00 0.00 -0.04 0.01 11 6 0.00 0.01 0.03 0.03 -0.01 -0.03 -0.02 0.01 0.03 12 6 -0.06 0.00 0.01 -0.20 -0.00 -0.08 0.09 0.00 0.06 13 6 -0.00 -0.03 -0.07 -0.04 0.02 0.07 0.01 -0.03 -0.09 14 6 0.04 -0.06 -0.09 -0.07 0.02 -0.04 0.05 -0.02 -0.05 15 6 0.05 0.02 -0.03 -0.03 0.01 -0.01 0.05 0.00 -0.03 16 6 -0.01 0.04 0.06 0.01 0.00 -0.01 -0.02 0.02 0.03 17 6 0.06 -0.00 -0.02 -0.00 0.01 0.02 0.04 -0.00 -0.02 18 6 -0.10 -0.04 -0.06 -0.02 -0.02 -0.03 -0.04 -0.01 -0.01 19 6 -0.02 -0.10 -0.11 -0.02 -0.07 -0.01 0.01 -0.03 -0.05 20 6 -0.09 0.04 0.07 0.02 -0.00 -0.01 -0.07 0.02 0.06 21 6 0.03 0.26 -0.15 0.01 0.01 -0.01 0.01 0.10 -0.07 22 6 0.00 0.32 -0.04 -0.02 -0.00 -0.02 0.01 0.12 -0.02 23 6 -0.01 -0.09 0.02 0.00 -0.02 0.01 -0.00 -0.09 0.01 24 6 0.03 -0.08 0.03 -0.06 -0.02 -0.02 0.04 -0.06 0.03 25 6 -0.00 0.04 -0.02 0.01 -0.03 0.01 -0.00 -0.06 0.02 26 6 -0.03 0.13 0.06 0.04 -0.08 -0.05 0.04 -0.21 -0.17 27 6 -0.02 -0.02 0.11 0.01 0.01 -0.10 0.06 0.03 -0.24 28 6 -0.01 -0.04 0.01 0.02 0.03 -0.00 -0.01 0.06 -0.02 29 6 0.03 -0.09 -0.06 -0.03 0.07 0.07 -0.05 0.19 0.18 30 6 0.02 0.06 -0.13 -0.01 -0.02 0.11 -0.07 -0.05 0.27 31 6 0.00 -0.07 0.03 -0.00 0.07 -0.03 0.00 0.20 -0.08 32 1 0.01 -0.00 0.02 -0.00 -0.00 -0.03 0.00 0.00 0.04 33 1 -0.18 0.01 0.01 -0.70 -0.03 -0.22 0.33 0.03 0.14 34 1 -0.04 0.04 0.07 0.02 0.00 -0.01 -0.06 0.02 0.05 35 1 -0.19 -0.10 -0.01 -0.01 -0.03 -0.05 -0.08 -0.03 0.02 36 1 0.15 0.30 -0.41 0.15 0.01 0.04 -0.00 0.12 -0.19 37 1 -0.10 -0.07 0.03 0.15 -0.04 0.02 -0.11 -0.13 -0.06 38 1 -0.00 0.14 0.00 -0.01 -0.09 -0.03 0.06 -0.21 -0.10 39 1 0.01 -0.06 0.08 -0.05 0.03 -0.09 0.09 0.07 -0.21 40 1 0.03 -0.09 -0.01 -0.08 0.07 0.04 -0.01 0.20 0.15 41 1 0.03 0.10 -0.09 -0.04 -0.04 0.09 -0.04 -0.08 0.25 42 1 -0.10 -0.00 -0.10 -0.04 0.01 0.14 -0.01 -0.02 -0.13 43 1 0.04 0.06 -0.02 -0.17 -0.00 0.15 0.08 0.01 -0.11 46 47 48 A A A Frequencies -- 672.2949 691.2434 697.8192 Red. masses -- 3.4954 3.5215 5.7780 Frc consts -- 0.9308 0.9914 1.6577 IR Inten -- 5.5968 35.7125 33.5180 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.01 -0.02 0.03 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.02 -0.03 3 9 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.03 -0.01 0.02 4 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.05 -0.01 5 1 0.01 -0.01 -0.04 -0.00 0.01 0.00 -0.05 0.05 0.04 6 7 0.03 0.00 0.01 0.25 0.01 0.07 0.00 0.01 0.04 7 7 -0.03 0.00 -0.01 0.22 0.01 0.06 0.00 0.01 0.03 8 7 0.06 0.00 0.01 -0.07 -0.00 -0.02 -0.01 -0.01 -0.03 9 7 -0.19 -0.02 -0.06 0.00 0.00 0.00 0.06 -0.02 0.00 10 7 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.02 11 6 -0.00 0.00 0.00 -0.26 -0.01 -0.06 -0.02 0.01 0.03 12 6 -0.04 -0.00 -0.01 -0.11 -0.00 -0.02 -0.01 -0.01 0.03 13 6 -0.03 -0.01 -0.02 -0.00 -0.01 -0.01 0.11 -0.01 -0.09 14 6 -0.01 0.00 -0.01 0.01 0.00 0.00 0.07 -0.03 -0.00 15 6 -0.05 0.00 0.04 0.02 -0.00 -0.01 -0.26 0.01 0.30 16 6 0.02 -0.01 -0.02 -0.00 0.00 0.00 0.09 0.02 -0.04 17 6 -0.02 -0.00 0.02 0.00 -0.00 -0.00 -0.09 -0.00 0.07 18 6 0.02 -0.00 -0.01 -0.00 0.00 0.00 0.08 0.02 -0.07 19 6 -0.03 0.01 0.02 0.01 0.00 -0.00 -0.11 0.05 0.10 20 6 0.05 -0.00 -0.05 -0.01 0.00 0.01 0.25 -0.03 -0.24 21 6 0.05 -0.00 0.02 -0.00 -0.00 0.00 -0.02 0.09 -0.09 22 6 0.08 -0.02 0.01 -0.00 -0.00 0.00 -0.02 0.09 -0.06 23 6 -0.04 -0.00 -0.01 0.00 0.00 -0.00 0.02 -0.05 0.01 24 6 0.32 0.01 0.08 -0.00 0.00 -0.00 -0.07 -0.04 -0.03 25 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.01 26 6 -0.10 -0.01 -0.02 0.00 0.00 0.00 0.03 0.01 0.01 27 6 0.06 0.01 0.01 -0.00 -0.00 -0.00 -0.02 0.01 -0.00 28 6 -0.10 -0.01 -0.02 0.00 0.00 0.00 0.03 0.00 0.01 29 6 0.06 0.01 0.02 -0.00 -0.00 -0.00 -0.02 0.01 0.02 30 6 -0.08 -0.00 -0.01 0.00 0.00 -0.00 0.02 0.00 0.03 31 6 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 32 1 -0.02 -0.00 -0.00 -0.79 -0.03 -0.20 -0.04 0.00 0.02 33 1 -0.14 -0.00 -0.03 -0.35 -0.00 -0.07 -0.02 0.01 0.06 34 1 0.08 -0.01 -0.06 -0.02 0.00 0.02 0.53 0.01 -0.33 35 1 0.03 -0.01 -0.02 -0.00 0.00 0.00 0.01 0.02 -0.00 36 1 -0.16 0.00 -0.02 -0.01 -0.00 0.00 -0.13 0.11 -0.23 37 1 -0.67 -0.02 -0.17 0.01 0.00 0.00 0.12 -0.06 0.02 38 1 0.10 0.01 0.02 -0.00 -0.00 -0.00 -0.02 0.00 0.01 39 1 0.33 0.03 0.08 -0.00 -0.00 -0.00 -0.09 0.00 -0.02 40 1 0.32 0.03 0.08 -0.00 -0.00 -0.00 -0.09 0.00 0.01 41 1 0.08 0.01 0.02 -0.00 -0.00 -0.00 -0.01 0.01 0.04 42 1 -0.02 -0.01 0.02 -0.00 -0.01 -0.04 0.10 -0.01 -0.12 43 1 -0.06 -0.02 0.00 0.01 0.00 -0.01 0.14 0.01 -0.09 49 50 51 A A A Frequencies -- 740.6972 744.4588 761.8377 Red. masses -- 6.2483 3.1184 6.6160 Frc consts -- 2.0197 1.0183 2.2624 IR Inten -- 112.2115 4.9077 34.2838 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.03 0.07 -0.00 0.01 0.01 0.00 -0.01 -0.02 2 9 -0.07 -0.04 -0.08 -0.01 -0.01 -0.01 -0.09 -0.05 -0.11 3 9 -0.06 -0.06 -0.06 -0.01 -0.01 -0.01 -0.17 -0.15 -0.16 4 8 -0.00 -0.08 -0.07 0.00 -0.01 -0.01 0.03 0.03 0.03 5 1 0.01 -0.13 -0.10 0.00 -0.02 -0.01 0.04 -0.05 -0.04 6 7 0.02 -0.03 -0.10 0.00 -0.00 -0.01 -0.02 0.02 0.07 7 7 0.04 -0.03 -0.07 0.00 -0.00 -0.01 -0.04 0.03 0.03 8 7 -0.08 0.02 0.07 -0.00 0.00 0.01 0.11 -0.01 -0.03 9 7 0.03 -0.11 -0.14 -0.02 -0.02 -0.03 0.01 0.02 0.04 10 7 0.01 -0.02 -0.06 0.02 -0.00 -0.00 -0.01 0.01 0.02 11 6 0.02 -0.04 -0.09 0.00 -0.01 -0.01 -0.01 0.02 0.05 12 6 0.03 0.04 -0.07 0.00 0.01 -0.01 -0.02 -0.02 0.05 13 6 -0.08 0.04 0.31 -0.03 0.00 0.04 -0.13 -0.08 -0.23 14 6 -0.02 -0.05 0.16 -0.00 -0.01 0.02 -0.00 0.02 -0.07 15 6 0.11 0.02 0.08 0.03 0.01 0.00 0.19 0.13 0.08 16 6 0.06 0.11 0.08 0.01 0.02 0.01 0.12 0.28 0.15 17 6 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.01 -0.03 -0.01 18 6 0.04 0.01 0.04 0.01 0.00 0.01 0.10 -0.02 0.11 19 6 0.03 0.05 0.02 0.01 0.01 0.00 0.08 -0.06 0.08 20 6 -0.01 -0.01 0.01 -0.01 0.00 0.01 0.03 -0.00 0.06 21 6 0.00 0.23 -0.00 0.02 0.03 0.01 -0.00 -0.04 -0.01 22 6 0.06 0.03 -0.13 -0.01 -0.00 -0.02 -0.02 -0.00 0.02 23 6 -0.02 -0.05 0.00 0.07 -0.00 0.02 -0.00 0.01 0.01 24 6 0.01 -0.03 -0.09 0.09 -0.00 0.01 -0.03 0.01 0.02 25 6 0.07 -0.01 -0.03 -0.23 -0.02 -0.06 0.01 0.01 0.02 26 6 -0.04 0.05 0.03 0.09 0.01 0.03 0.00 -0.02 -0.01 27 6 0.02 0.05 0.05 -0.12 -0.01 -0.02 0.01 -0.02 -0.01 28 6 -0.07 0.01 0.01 0.23 0.02 0.06 -0.01 -0.01 -0.01 29 6 0.02 -0.01 0.07 -0.12 -0.01 -0.02 0.01 0.01 -0.02 30 6 -0.05 -0.04 0.06 0.11 0.01 0.03 0.00 0.02 -0.02 31 6 0.03 -0.02 -0.04 -0.06 -0.01 -0.02 0.00 0.01 0.02 32 1 -0.00 -0.01 -0.09 0.00 -0.00 -0.01 0.01 -0.01 0.05 33 1 0.13 -0.01 -0.13 0.01 -0.00 -0.02 -0.19 0.02 0.07 34 1 0.11 0.10 0.13 0.01 0.02 0.03 0.27 0.27 0.36 35 1 0.04 0.06 0.06 0.01 0.01 0.01 0.15 0.13 0.17 36 1 0.19 0.23 -0.01 -0.02 0.03 0.00 -0.17 -0.04 0.02 37 1 0.13 -0.07 0.01 -0.59 -0.01 -0.14 0.04 0.01 0.02 38 1 -0.14 0.03 0.09 0.41 0.04 0.11 -0.02 -0.02 -0.04 39 1 0.05 0.05 0.06 -0.21 -0.01 -0.04 0.00 -0.02 -0.00 40 1 0.07 -0.00 0.06 -0.24 -0.02 -0.05 0.00 0.01 -0.01 41 1 -0.12 0.01 0.09 0.37 0.03 0.10 -0.02 -0.01 -0.05 42 1 -0.26 0.09 0.24 -0.05 0.01 0.03 -0.09 -0.10 -0.19 43 1 0.06 0.17 0.32 -0.01 0.02 0.04 -0.18 -0.07 -0.19 52 53 54 A A A Frequencies -- 786.5360 805.6383 812.5756 Red. masses -- 6.9883 1.7866 3.1877 Frc consts -- 2.5472 0.6832 1.2401 IR Inten -- 16.8453 74.4893 151.7486 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.03 0.01 -0.01 -0.00 0.00 0.02 0.00 2 9 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.02 3 9 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 0.04 0.03 0.03 4 8 0.00 0.04 0.02 -0.00 0.02 0.02 -0.00 -0.06 -0.06 5 1 0.01 0.04 -0.00 -0.00 0.02 0.00 0.01 -0.10 -0.07 6 7 -0.00 0.01 0.02 0.00 -0.00 -0.01 -0.02 0.01 0.05 7 7 -0.01 0.01 0.01 0.01 -0.01 -0.00 -0.02 0.04 0.01 8 7 0.03 -0.00 -0.02 -0.02 0.00 0.01 0.07 -0.01 -0.04 9 7 -0.02 0.15 0.04 -0.04 0.02 0.01 0.02 -0.08 -0.06 10 7 0.05 -0.07 -0.18 0.00 0.00 0.01 0.00 -0.00 -0.01 11 6 -0.00 0.01 0.02 0.00 -0.00 -0.01 -0.01 0.02 0.04 12 6 -0.00 -0.01 0.01 -0.00 0.00 -0.01 0.00 -0.01 0.04 13 6 0.01 -0.01 -0.08 0.01 0.02 0.04 -0.01 -0.09 -0.16 14 6 -0.01 0.01 -0.01 -0.00 0.00 -0.03 0.00 -0.01 0.12 15 6 0.00 0.01 -0.02 -0.01 0.02 0.00 0.05 -0.06 0.01 16 6 -0.00 -0.00 -0.01 -0.01 0.02 0.01 0.04 -0.05 -0.03 17 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 18 6 -0.00 -0.00 0.01 0.01 -0.01 0.00 -0.05 0.02 -0.01 19 6 0.01 -0.01 0.00 0.00 -0.02 0.01 -0.01 0.07 -0.03 20 6 -0.00 0.00 0.01 0.01 0.00 0.00 -0.04 -0.01 -0.01 21 6 -0.01 -0.13 0.04 -0.02 -0.05 -0.05 -0.01 0.18 0.15 22 6 -0.02 0.03 0.09 0.04 0.02 0.02 -0.00 -0.08 -0.03 23 6 0.00 -0.10 -0.06 -0.16 -0.02 -0.04 -0.09 0.05 -0.01 24 6 0.05 -0.05 -0.13 0.11 -0.00 0.04 0.05 0.03 -0.00 25 6 0.04 -0.07 -0.19 -0.05 -0.00 -0.01 -0.02 -0.00 -0.01 26 6 -0.02 0.32 -0.00 0.00 -0.01 -0.00 0.00 0.01 0.00 27 6 -0.02 0.25 -0.02 -0.03 -0.01 -0.01 -0.02 0.01 -0.00 28 6 -0.03 0.04 0.12 0.06 0.00 0.01 0.03 0.01 0.01 29 6 -0.02 -0.20 0.14 -0.04 0.00 -0.01 -0.02 -0.02 -0.00 30 6 -0.03 -0.22 0.19 -0.01 0.01 -0.01 -0.01 -0.02 0.01 31 6 0.03 -0.05 -0.13 -0.02 0.00 -0.00 -0.01 -0.01 -0.01 32 1 0.00 0.00 0.02 -0.00 0.00 -0.01 0.01 -0.02 0.02 33 1 -0.05 -0.00 0.03 0.05 -0.01 -0.01 -0.19 0.02 0.06 34 1 -0.08 -0.00 0.05 0.10 0.02 -0.04 -0.35 -0.05 0.15 35 1 0.05 0.00 -0.03 -0.02 0.01 0.05 0.06 -0.02 -0.15 36 1 -0.07 -0.13 0.04 0.18 -0.05 -0.04 -0.33 0.17 0.21 37 1 0.03 -0.02 0.05 0.84 0.00 0.21 0.49 0.07 0.14 38 1 -0.09 0.28 0.27 0.19 0.01 0.04 0.07 0.01 0.05 39 1 0.01 0.11 -0.14 0.07 -0.00 0.01 0.03 0.01 0.01 40 1 0.02 -0.18 -0.02 0.10 0.02 0.03 0.06 -0.01 -0.00 41 1 -0.08 0.05 0.42 0.23 0.02 0.04 0.11 -0.01 0.04 42 1 0.06 -0.03 -0.05 0.04 0.02 0.05 -0.09 -0.06 -0.24 43 1 -0.03 -0.05 -0.09 -0.02 -0.01 0.04 0.12 0.03 -0.15 55 56 57 A A A Frequencies -- 845.6317 848.1099 858.2113 Red. masses -- 1.4911 1.3473 2.0896 Frc consts -- 0.6282 0.5710 0.9068 IR Inten -- 52.7183 13.0494 673.0910 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.04 2 9 -0.01 -0.00 0.01 0.00 0.00 0.00 0.03 0.01 0.01 3 9 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.02 -0.02 -0.02 4 8 0.01 -0.01 -0.01 -0.00 -0.01 -0.00 -0.01 -0.07 -0.01 5 1 -0.00 0.02 0.05 0.00 -0.01 -0.00 -0.00 -0.11 -0.03 6 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 7 7 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 8 7 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 9 7 0.00 -0.01 -0.00 0.01 -0.00 0.00 -0.01 -0.03 -0.01 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 11 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.00 13 6 -0.04 -0.03 -0.01 0.01 0.00 -0.00 0.06 0.02 -0.01 14 6 0.02 -0.00 0.01 -0.01 0.00 0.00 -0.03 0.02 0.01 15 6 0.04 -0.01 -0.04 -0.00 0.00 -0.00 -0.03 0.05 -0.06 16 6 -0.13 -0.03 0.10 0.00 0.00 -0.00 0.00 0.01 -0.05 17 6 0.04 0.00 -0.03 -0.00 -0.00 0.00 -0.08 -0.02 0.05 18 6 0.01 0.02 -0.03 0.01 -0.00 0.00 0.15 -0.02 -0.07 19 6 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.01 -0.04 0.02 20 6 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.01 0.05 0.03 21 6 0.00 0.03 0.03 -0.01 0.01 -0.00 -0.04 0.05 0.01 22 6 -0.00 -0.03 0.01 0.00 -0.00 0.00 0.02 -0.02 0.01 23 6 -0.01 0.02 0.02 0.01 0.00 0.01 -0.02 0.05 0.09 24 6 -0.01 0.01 0.01 -0.04 -0.00 -0.01 -0.01 0.01 0.04 25 6 0.00 0.00 -0.00 0.06 0.00 0.01 -0.00 0.00 0.00 26 6 -0.00 0.01 -0.00 -0.11 -0.00 -0.03 0.01 0.02 -0.01 27 6 -0.00 0.01 -0.01 -0.09 -0.00 -0.02 0.01 0.03 -0.03 28 6 -0.00 0.00 0.00 0.03 0.00 0.01 -0.00 0.00 0.01 29 6 0.00 -0.02 0.00 0.04 -0.00 0.01 -0.00 -0.04 -0.00 30 6 0.00 -0.02 0.01 0.03 -0.00 0.01 -0.01 -0.03 0.01 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 -0.08 0.01 -0.01 0.00 -0.00 0.00 0.05 -0.00 0.02 34 1 0.76 -0.03 -0.55 -0.02 0.00 0.02 -0.14 0.01 0.11 35 1 -0.16 0.03 0.15 -0.01 -0.00 0.02 -0.54 -0.01 0.65 36 1 -0.07 0.03 0.06 0.03 0.00 0.01 0.24 0.04 0.12 37 1 0.01 0.04 0.04 -0.01 0.01 0.03 -0.10 0.09 0.14 38 1 0.01 0.01 0.01 0.63 0.06 0.15 -0.06 0.02 -0.00 39 1 0.02 0.00 -0.02 0.60 0.05 0.14 -0.05 -0.00 -0.06 40 1 0.00 -0.02 -0.02 -0.27 -0.03 -0.07 0.06 -0.03 -0.02 41 1 -0.01 -0.01 0.01 -0.27 -0.02 -0.06 0.04 -0.03 0.02 42 1 -0.08 -0.02 -0.03 0.02 0.00 -0.00 0.10 0.01 -0.04 43 1 0.00 0.02 -0.00 0.01 -0.00 -0.00 0.07 0.01 -0.02 58 59 60 A A A Frequencies -- 862.1816 865.6829 872.0872 Red. masses -- 1.4919 2.3503 1.6362 Frc consts -- 0.6534 1.0377 0.7332 IR Inten -- 27.9943 230.7356 27.0191 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.00 -0.00 0.00 2 9 0.00 0.00 0.01 0.01 0.02 0.03 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.03 -0.02 -0.03 0.00 0.00 0.00 4 8 -0.00 -0.02 -0.00 -0.02 -0.10 -0.01 0.00 0.01 0.00 5 1 0.00 -0.05 0.01 -0.01 -0.19 0.02 0.00 0.01 0.00 6 7 0.04 0.01 0.02 -0.01 0.00 0.00 0.00 -0.00 -0.00 7 7 0.01 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 8 7 0.04 -0.00 0.01 -0.03 -0.00 -0.02 0.00 0.00 0.00 9 7 0.00 -0.01 -0.00 -0.01 -0.03 -0.01 0.02 0.00 0.01 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 11 6 -0.02 0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 -0.00 12 6 -0.18 -0.01 -0.04 0.06 -0.01 0.02 -0.00 0.00 -0.00 13 6 0.02 0.00 -0.02 0.13 0.07 -0.01 -0.01 -0.00 0.00 14 6 -0.02 0.01 -0.00 -0.09 0.04 0.00 0.01 -0.00 -0.00 15 6 -0.00 0.01 -0.01 -0.06 0.07 -0.06 0.00 -0.01 0.01 16 6 -0.01 0.01 0.01 -0.04 0.04 -0.01 0.00 -0.00 0.00 17 6 0.01 -0.00 -0.01 0.04 -0.01 -0.05 -0.00 0.00 0.00 18 6 -0.02 -0.01 0.03 -0.06 -0.05 0.12 -0.00 0.00 -0.00 19 6 0.01 -0.01 0.00 0.02 -0.06 0.02 -0.00 0.00 -0.00 20 6 0.01 0.00 -0.00 0.05 0.03 0.00 -0.00 -0.00 -0.00 21 6 -0.00 0.02 0.02 -0.04 0.05 0.01 0.00 -0.01 -0.00 22 6 -0.00 -0.01 -0.00 0.01 -0.01 0.00 -0.01 0.00 -0.00 23 6 -0.00 0.01 0.01 -0.01 0.03 0.06 0.04 -0.00 0.01 24 6 -0.00 0.00 0.01 -0.01 0.01 0.02 -0.08 -0.00 -0.02 25 6 0.00 0.00 0.00 0.01 0.00 0.01 0.12 0.01 0.03 26 6 0.00 0.01 -0.00 0.00 0.01 -0.01 -0.04 -0.00 -0.01 27 6 0.00 0.01 -0.01 0.01 0.02 -0.02 -0.02 -0.00 -0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.01 0.08 0.01 0.02 29 6 -0.00 -0.01 -0.00 -0.01 -0.02 -0.00 -0.11 -0.01 -0.03 30 6 -0.00 -0.01 0.00 -0.01 -0.02 0.00 -0.10 -0.01 -0.02 31 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.04 -0.00 -0.01 32 1 0.11 -0.00 0.03 -0.04 0.02 0.00 0.00 -0.00 -0.00 33 1 0.92 0.01 0.21 -0.29 -0.02 -0.06 0.00 0.00 -0.00 34 1 0.08 0.01 -0.04 0.18 0.04 -0.06 -0.01 -0.00 0.00 35 1 0.13 0.00 -0.11 0.55 -0.00 -0.46 -0.02 0.00 0.01 36 1 -0.01 0.02 0.04 0.27 0.04 0.13 -0.02 -0.00 -0.02 37 1 -0.01 0.02 0.02 -0.10 0.06 0.08 -0.12 -0.01 -0.03 38 1 -0.01 0.00 0.00 -0.02 0.01 0.00 0.16 0.01 0.04 39 1 -0.00 0.00 -0.01 -0.02 0.00 -0.04 0.18 0.02 0.05 40 1 0.01 -0.01 -0.01 0.08 -0.02 -0.01 0.71 0.06 0.17 41 1 0.01 -0.01 0.01 0.06 -0.02 0.02 0.55 0.05 0.13 42 1 0.03 0.00 -0.02 0.28 0.03 -0.00 -0.02 -0.00 0.00 43 1 0.00 0.00 0.00 0.07 -0.04 -0.06 -0.01 0.00 0.00 61 62 63 A A A Frequencies -- 894.3011 896.4946 902.6544 Red. masses -- 3.0292 1.4189 2.2182 Frc consts -- 1.4274 0.6719 1.0649 IR Inten -- 244.7996 8.5224 22.6838 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.00 -0.09 0.00 -0.00 -0.01 0.01 -0.00 -0.03 2 9 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.02 -0.03 3 9 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 0.02 4 8 0.01 0.02 0.01 -0.00 0.00 0.00 0.02 0.11 0.01 5 1 -0.03 0.19 -0.03 -0.01 0.02 -0.00 0.05 -0.01 0.01 6 7 -0.00 -0.01 -0.03 0.03 -0.00 0.00 -0.00 0.00 0.02 7 7 -0.00 -0.01 -0.01 0.03 -0.00 0.01 0.00 0.03 -0.02 8 7 -0.03 0.01 0.03 0.00 0.00 0.01 0.02 -0.01 -0.01 9 7 0.01 -0.06 0.04 0.00 -0.01 0.00 -0.02 -0.04 -0.00 10 7 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.04 -0.01 -0.00 -0.17 -0.01 -0.05 0.00 0.01 0.00 12 6 0.01 0.02 -0.01 0.02 0.00 0.00 -0.01 -0.00 0.01 13 6 -0.09 -0.01 0.07 -0.01 0.01 0.01 -0.01 -0.08 -0.02 14 6 0.11 -0.03 -0.07 0.01 -0.00 -0.01 -0.01 -0.05 0.04 15 6 -0.03 0.01 0.02 -0.00 -0.00 0.00 0.04 -0.05 0.06 16 6 0.02 -0.01 -0.02 0.00 -0.00 -0.00 0.04 -0.03 0.03 17 6 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.02 0.01 0.01 18 6 -0.02 -0.00 0.03 -0.00 0.00 0.00 -0.05 0.05 -0.02 19 6 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.01 20 6 0.02 0.01 -0.01 0.00 0.00 -0.00 -0.01 -0.04 -0.02 21 6 0.12 0.01 -0.04 0.01 0.00 -0.01 -0.14 -0.02 -0.09 22 6 -0.04 0.01 -0.02 -0.00 0.00 -0.00 0.06 0.01 0.01 23 6 -0.06 0.07 0.20 -0.01 0.01 0.02 -0.01 0.04 0.08 24 6 -0.04 0.02 0.12 -0.00 0.00 0.01 -0.01 0.01 0.05 25 6 -0.01 0.02 0.04 -0.00 0.00 0.00 -0.01 0.01 0.02 26 6 0.00 0.05 -0.03 0.00 0.01 -0.00 0.00 0.02 -0.01 27 6 0.02 0.06 -0.08 0.00 0.01 -0.01 0.01 0.03 -0.03 28 6 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 29 6 0.01 -0.09 -0.01 0.00 -0.01 -0.00 0.01 -0.04 -0.00 30 6 0.00 -0.07 0.02 0.00 -0.01 0.00 0.00 -0.03 0.01 31 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 1 -0.22 -0.00 -0.06 0.94 0.04 0.24 -0.00 -0.03 -0.02 33 1 0.01 0.01 -0.03 -0.13 -0.00 -0.04 -0.01 0.01 0.02 34 1 -0.15 -0.01 0.08 -0.02 -0.00 0.01 -0.01 -0.03 0.03 35 1 0.18 -0.00 -0.18 0.02 0.00 -0.02 0.06 0.03 -0.15 36 1 -0.56 0.03 -0.27 -0.04 0.00 -0.03 0.87 -0.03 0.01 37 1 0.02 0.16 0.36 -0.00 0.02 0.04 -0.16 0.07 0.09 38 1 -0.02 0.05 0.01 -0.00 0.01 0.00 -0.01 0.02 0.00 39 1 0.02 0.00 -0.13 0.00 0.00 -0.01 -0.02 0.00 -0.06 40 1 0.02 -0.08 -0.09 0.00 -0.01 -0.01 0.01 -0.04 -0.04 41 1 0.00 -0.07 0.01 0.00 -0.01 0.00 -0.00 -0.03 0.00 42 1 -0.17 0.00 0.11 -0.01 0.00 0.02 -0.17 -0.02 -0.14 43 1 -0.09 0.03 0.10 -0.01 -0.01 0.00 0.11 0.08 0.02 64 65 66 A A A Frequencies -- 925.2601 939.8583 972.7425 Red. masses -- 3.9704 4.4986 6.5329 Frc consts -- 2.0027 2.3413 3.6421 IR Inten -- 718.0064 76.6963 11.9576 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 -0.05 -0.04 -0.03 -0.05 -0.01 -0.00 -0.01 3 9 0.03 0.03 0.03 0.01 0.01 0.01 0.00 0.00 0.00 4 8 -0.03 -0.10 0.00 -0.02 -0.07 -0.01 -0.00 -0.00 0.00 5 1 -0.06 -0.03 0.09 -0.03 -0.04 -0.01 0.01 -0.07 -0.00 6 7 0.01 -0.00 -0.02 0.00 0.00 -0.01 -0.08 0.37 0.26 7 7 -0.00 -0.07 0.04 -0.00 -0.05 0.03 0.05 -0.13 -0.19 8 7 -0.01 0.03 -0.00 0.01 0.02 -0.01 -0.02 -0.16 0.04 9 7 -0.02 -0.12 0.07 0.01 0.18 -0.07 -0.00 0.00 0.01 10 7 0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 11 6 0.00 -0.00 0.01 0.00 0.00 0.01 0.07 0.11 -0.28 12 6 0.01 -0.02 -0.01 -0.00 -0.03 -0.01 -0.02 -0.14 0.17 13 6 0.01 0.19 -0.03 -0.01 0.13 -0.05 0.02 -0.02 0.06 14 6 -0.04 0.09 -0.14 -0.03 0.05 0.01 -0.04 0.02 -0.04 15 6 0.11 -0.10 0.11 0.08 -0.06 0.05 0.01 -0.01 0.01 16 6 0.07 -0.01 0.09 0.05 -0.08 0.07 0.01 -0.00 0.01 17 6 0.03 0.02 0.04 0.03 0.01 0.03 0.01 0.00 0.01 18 6 -0.04 0.07 -0.08 -0.05 0.10 -0.05 -0.01 0.01 -0.01 19 6 -0.00 0.05 -0.01 0.00 0.06 -0.01 0.00 0.00 -0.00 20 6 -0.04 -0.08 -0.01 -0.01 -0.03 0.00 -0.00 -0.01 -0.00 21 6 0.00 0.01 -0.01 -0.00 -0.00 0.01 0.03 -0.01 -0.00 22 6 0.00 -0.02 -0.02 -0.00 0.00 0.01 -0.01 0.00 -0.01 23 6 0.03 0.13 -0.12 -0.06 -0.21 0.28 -0.00 -0.00 0.01 24 6 -0.03 0.04 0.11 0.03 -0.02 -0.12 -0.00 0.00 0.01 25 6 -0.01 0.02 0.05 0.01 -0.02 -0.06 -0.00 0.00 0.00 26 6 0.00 0.04 -0.02 -0.00 -0.05 0.02 0.00 0.00 -0.00 27 6 0.01 0.06 -0.06 -0.00 -0.06 0.06 -0.00 0.00 -0.00 28 6 -0.00 0.00 0.01 0.00 -0.00 -0.02 0.00 -0.00 0.00 29 6 0.01 -0.08 -0.01 -0.01 0.08 0.01 0.00 -0.00 -0.00 30 6 0.00 -0.04 0.01 0.00 0.03 -0.01 0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 -0.05 0.08 0.04 -0.04 0.06 0.03 0.14 -0.16 -0.41 33 1 0.01 -0.04 -0.05 0.02 -0.04 -0.02 0.04 -0.44 -0.29 34 1 0.05 -0.01 0.09 0.05 -0.08 0.07 0.02 -0.00 0.02 35 1 -0.18 0.03 0.02 -0.07 0.09 -0.04 -0.02 0.01 0.00 36 1 0.12 0.00 0.05 0.03 -0.01 0.08 -0.12 -0.01 -0.03 37 1 0.04 0.04 -0.26 -0.14 -0.03 0.55 0.01 -0.00 0.01 38 1 0.01 0.05 -0.04 -0.01 -0.06 0.08 -0.00 0.00 -0.00 39 1 0.04 0.02 -0.09 -0.07 -0.02 0.08 0.01 0.00 -0.00 40 1 0.03 -0.08 -0.07 -0.03 0.08 0.06 0.00 -0.00 -0.00 41 1 -0.00 -0.04 0.02 -0.00 0.04 -0.01 -0.00 -0.00 -0.00 42 1 0.46 0.04 0.31 0.34 0.02 0.21 0.04 -0.01 -0.06 43 1 -0.38 -0.30 -0.14 -0.27 -0.23 -0.16 -0.05 0.03 0.15 67 68 69 A A A Frequencies -- 978.1100 995.1153 999.1847 Red. masses -- 1.3412 3.0675 1.3308 Frc consts -- 0.7560 1.7897 0.7828 IR Inten -- 0.8284 277.9422 0.1981 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 0.02 0.01 0.03 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 4 8 -0.00 -0.00 -0.00 0.01 -0.06 -0.01 -0.00 0.00 0.00 5 1 0.00 -0.00 -0.00 -0.12 0.56 0.03 0.00 -0.01 -0.00 6 7 0.00 -0.00 -0.00 -0.00 0.05 0.02 0.00 -0.00 -0.00 7 7 -0.00 -0.00 0.00 -0.00 -0.12 0.03 0.00 0.00 -0.00 8 7 0.00 0.00 -0.00 0.04 0.03 0.00 -0.00 -0.00 0.00 9 7 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 0.00 10 7 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 0.01 0.01 -0.03 -0.00 -0.00 0.00 12 6 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.00 -0.00 -0.00 13 6 -0.00 0.00 -0.00 -0.18 0.08 -0.07 0.00 -0.00 0.00 14 6 -0.00 -0.00 0.00 0.25 -0.03 0.13 -0.00 0.00 -0.00 15 6 0.00 0.00 -0.00 -0.03 0.04 -0.03 0.00 -0.00 0.00 16 6 0.00 -0.00 0.00 -0.04 -0.00 -0.06 0.00 -0.00 0.00 17 6 0.00 0.00 0.00 -0.03 -0.01 -0.03 0.00 0.00 0.00 18 6 -0.00 0.00 -0.00 0.02 -0.04 0.04 -0.00 0.00 -0.00 19 6 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.02 0.05 0.01 -0.00 -0.00 -0.00 21 6 -0.00 0.00 -0.00 -0.11 0.02 -0.01 0.00 -0.00 0.00 22 6 0.00 -0.00 -0.00 0.03 -0.00 0.02 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.01 0.01 0.02 -0.03 0.00 -0.00 0.00 24 6 0.01 0.00 0.00 -0.00 -0.01 -0.01 -0.02 -0.00 -0.00 25 6 -0.02 -0.00 -0.00 0.00 -0.00 -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 -0.03 0.10 0.00 0.00 -0.00 -0.00 33 1 0.00 0.00 0.00 0.04 -0.04 -0.03 -0.00 0.00 0.00 34 1 0.00 -0.00 0.00 -0.12 -0.00 -0.10 0.00 -0.00 0.00 35 1 0.00 0.00 -0.00 0.11 -0.02 -0.04 -0.00 0.00 0.00 36 1 0.01 0.00 0.00 0.36 0.01 0.05 -0.01 -0.00 -0.00 37 1 -0.03 -0.01 -0.01 -0.01 0.01 -0.05 -0.01 -0.00 -0.00 38 1 -0.63 -0.05 -0.14 0.00 0.00 -0.01 0.02 0.00 0.00 39 1 0.71 0.06 0.17 -0.00 -0.01 0.01 -0.03 -0.01 -0.01 40 1 -0.01 -0.00 -0.00 -0.02 0.01 0.00 -0.62 -0.05 -0.15 41 1 0.02 -0.00 0.00 0.02 0.00 0.00 0.72 0.05 0.17 42 1 0.00 -0.00 0.00 0.11 -0.04 0.31 -0.00 0.00 -0.00 43 1 -0.00 -0.00 -0.00 -0.27 -0.24 -0.26 0.00 0.00 0.00 70 71 72 A A A Frequencies -- 1021.5983 1025.8336 1033.2466 Red. masses -- 3.5705 4.1745 2.9530 Frc consts -- 2.1955 2.5883 1.8575 IR Inten -- 353.3282 1059.0447 4.5034 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.01 0.01 0.00 0.00 -0.02 0.00 -0.00 -0.00 2 9 -0.01 -0.01 -0.01 0.03 0.03 0.03 0.00 0.00 0.00 3 9 -0.02 -0.02 -0.02 0.04 0.04 0.03 0.00 0.00 0.00 4 8 -0.01 0.11 -0.00 0.00 0.09 0.00 0.00 0.01 0.00 5 1 0.08 -0.24 -0.11 0.05 -0.16 0.10 0.01 -0.02 0.01 6 7 0.00 0.03 -0.00 0.00 0.03 -0.01 0.00 0.01 -0.00 7 7 -0.01 -0.13 0.05 -0.01 -0.15 0.05 -0.00 -0.03 0.01 8 7 0.03 0.05 -0.01 0.01 0.05 -0.01 -0.00 0.01 0.00 9 7 0.01 -0.08 -0.03 0.00 -0.01 -0.02 -0.00 -0.02 0.02 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.02 11 6 0.01 0.00 -0.02 0.01 -0.00 -0.03 0.00 -0.00 -0.01 12 6 -0.01 0.03 0.00 -0.01 0.06 0.01 -0.00 0.02 0.00 13 6 0.04 0.07 -0.07 0.04 0.04 -0.05 0.01 -0.01 0.00 14 6 -0.14 -0.14 0.23 -0.10 -0.10 0.03 -0.01 -0.00 -0.03 15 6 -0.01 0.07 -0.08 0.07 -0.14 0.06 0.01 -0.02 0.01 16 6 0.02 -0.12 0.04 -0.07 0.25 -0.06 -0.00 0.02 -0.00 17 6 0.02 0.00 0.02 -0.05 -0.00 -0.05 -0.00 -0.00 -0.00 18 6 -0.01 0.09 -0.03 0.07 -0.21 0.06 0.00 -0.02 0.00 19 6 0.01 -0.03 0.01 -0.02 0.11 -0.03 -0.00 0.01 -0.00 20 6 0.02 0.06 0.03 -0.07 -0.11 -0.05 -0.01 -0.01 -0.01 21 6 0.08 -0.07 -0.05 0.02 0.00 0.02 -0.00 0.00 0.00 22 6 -0.01 0.09 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.01 23 6 0.00 0.06 -0.02 -0.01 -0.03 0.05 -0.00 0.03 0.01 24 6 -0.00 -0.03 0.02 0.00 0.02 -0.01 -0.00 -0.00 0.00 25 6 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.01 -0.01 -0.03 26 6 -0.00 0.01 -0.00 0.00 -0.03 0.01 -0.00 0.20 -0.05 27 6 0.00 -0.00 -0.00 -0.00 0.02 -0.01 -0.01 -0.18 0.09 28 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.03 29 6 -0.00 0.01 0.00 0.00 -0.03 0.00 -0.01 0.20 -0.05 30 6 0.00 -0.00 0.00 0.00 0.02 -0.01 -0.01 -0.18 0.09 31 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 32 1 -0.04 0.15 0.05 -0.03 0.17 0.05 -0.00 0.03 0.01 33 1 -0.01 0.06 0.03 -0.02 0.10 0.05 -0.01 0.04 0.02 34 1 0.13 -0.12 0.13 -0.11 0.27 -0.38 -0.01 0.02 -0.02 35 1 -0.02 0.22 0.07 -0.12 -0.52 0.01 -0.01 -0.05 -0.01 36 1 -0.25 -0.02 -0.58 -0.04 0.02 -0.17 0.01 0.00 0.01 37 1 0.03 0.08 -0.00 -0.03 0.01 0.11 -0.01 0.06 0.04 38 1 0.00 0.01 -0.01 -0.02 -0.04 0.07 0.06 0.25 -0.36 39 1 0.00 -0.01 -0.01 -0.01 0.06 0.02 0.06 -0.43 -0.10 40 1 0.00 0.01 0.01 -0.01 -0.03 0.03 0.07 0.26 -0.35 41 1 0.00 -0.02 -0.01 -0.01 0.06 0.02 0.05 -0.45 -0.11 42 1 0.17 0.01 0.12 0.06 0.02 0.09 -0.02 0.00 -0.01 43 1 0.08 -0.16 -0.29 0.03 -0.13 -0.19 0.02 0.01 0.01 73 74 75 A A A Frequencies -- 1035.2664 1092.1946 1148.4199 Red. masses -- 3.9795 2.3431 1.4016 Frc consts -- 2.5129 1.6468 1.0891 IR Inten -- 71.8757 43.1738 10.6488 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 0.02 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 5 1 -0.01 0.07 0.01 -0.01 0.03 0.01 0.00 -0.01 0.00 6 7 -0.01 -0.06 0.04 0.00 0.00 -0.00 0.00 -0.00 -0.00 7 7 0.01 0.30 -0.08 0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 0.01 -0.05 -0.02 -0.01 -0.00 0.00 0.00 -0.00 0.00 9 7 0.01 -0.04 -0.02 -0.01 -0.13 0.05 0.00 0.03 -0.01 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 11 6 -0.02 0.04 0.09 0.00 -0.00 -0.00 0.00 0.00 -0.00 12 6 0.02 -0.27 -0.03 0.00 0.01 0.00 -0.00 0.00 0.00 13 6 -0.03 0.13 0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.00 14 6 -0.02 -0.06 0.14 0.01 0.01 -0.07 -0.00 0.01 0.01 15 6 0.02 -0.03 -0.01 0.00 -0.01 0.01 0.00 -0.00 0.00 16 6 -0.03 0.06 -0.02 0.00 0.01 0.00 -0.00 0.00 -0.00 17 6 -0.02 0.00 -0.02 0.00 -0.00 0.00 0.00 0.00 0.00 18 6 0.03 -0.06 0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 19 6 -0.01 0.03 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 20 6 -0.02 -0.02 -0.01 0.00 -0.01 -0.00 0.00 0.00 0.00 21 6 0.04 -0.04 -0.03 -0.01 -0.02 0.02 0.00 0.00 -0.01 22 6 -0.01 0.05 -0.01 -0.02 0.06 0.07 0.01 -0.02 -0.02 23 6 -0.00 0.02 0.01 0.01 0.13 -0.03 0.00 -0.01 -0.01 24 6 -0.00 -0.01 0.00 0.02 -0.09 -0.08 -0.00 -0.01 0.01 25 6 0.00 -0.00 -0.00 0.04 -0.08 -0.15 -0.01 -0.04 0.06 26 6 -0.00 0.02 -0.00 0.00 -0.03 0.01 -0.02 0.06 0.05 27 6 -0.00 -0.02 0.01 -0.01 -0.02 0.04 0.02 0.02 -0.08 28 6 0.00 -0.00 -0.00 -0.00 -0.01 0.02 -0.00 -0.05 0.02 29 6 -0.00 0.02 -0.00 -0.02 0.08 0.05 -0.02 0.04 0.05 30 6 -0.00 -0.02 0.01 0.01 0.05 -0.04 0.02 0.00 -0.07 31 6 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 -0.00 32 1 0.01 -0.31 -0.07 0.00 -0.00 -0.00 -0.00 0.00 -0.00 33 1 0.05 -0.43 -0.23 -0.00 0.01 0.00 -0.00 0.00 0.00 34 1 -0.04 0.06 -0.14 -0.00 0.01 0.01 -0.01 0.00 -0.02 35 1 -0.04 -0.14 0.03 -0.00 -0.02 -0.02 -0.00 -0.01 -0.00 36 1 -0.07 -0.01 -0.34 0.01 -0.02 0.01 -0.01 0.00 0.02 37 1 -0.00 0.05 0.05 -0.15 0.59 0.55 -0.01 -0.00 -0.00 38 1 0.00 0.02 -0.02 -0.09 -0.09 0.30 -0.08 0.02 0.35 39 1 0.01 -0.04 -0.01 -0.00 -0.03 0.05 0.10 -0.28 -0.34 40 1 0.01 0.02 -0.03 -0.06 0.05 0.23 -0.12 -0.04 0.51 41 1 0.00 -0.04 -0.01 -0.02 0.16 0.03 0.13 -0.41 -0.41 42 1 0.25 0.03 0.26 -0.02 0.00 -0.02 0.01 -0.00 -0.01 43 1 -0.25 -0.16 -0.07 -0.02 0.02 0.05 -0.00 0.00 -0.00 76 77 78 A A A Frequencies -- 1161.4679 1166.7032 1170.2573 Red. masses -- 2.2505 1.9397 2.2779 Frc consts -- 1.7887 1.5557 1.8380 IR Inten -- 61.7973 63.5267 248.5149 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.02 -0.02 -0.02 3 9 0.00 -0.00 0.00 0.00 0.00 0.00 -0.05 -0.04 -0.05 4 8 0.00 -0.07 -0.01 0.00 -0.01 -0.00 -0.00 0.02 0.00 5 1 -0.05 0.17 0.03 -0.01 0.02 0.00 0.02 -0.08 0.05 6 7 0.00 0.00 -0.03 0.01 -0.12 -0.01 0.00 -0.00 0.00 7 7 0.00 0.03 -0.03 0.01 0.00 -0.03 -0.00 -0.00 0.00 8 7 -0.01 -0.10 0.08 0.01 -0.03 -0.05 -0.00 0.01 -0.01 9 7 0.01 -0.03 -0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 10 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 0.01 -0.03 -0.01 0.02 0.19 -0.10 -0.00 0.00 0.00 12 6 -0.01 0.14 0.01 -0.02 -0.09 0.08 0.00 -0.02 0.00 13 6 -0.02 -0.04 -0.03 -0.01 -0.00 0.04 0.01 0.01 0.01 14 6 -0.03 0.15 0.13 0.00 0.03 0.01 -0.02 -0.04 -0.04 15 6 0.04 -0.01 0.02 0.00 0.00 0.00 0.04 -0.00 0.05 16 6 -0.02 0.00 -0.01 -0.00 0.00 -0.00 -0.03 -0.05 -0.03 17 6 0.01 0.02 0.01 0.00 0.00 0.00 0.05 0.04 0.06 18 6 0.01 -0.02 0.01 0.00 -0.00 0.00 -0.05 -0.01 -0.06 19 6 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.02 0.04 0.01 20 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.17 0.12 0.17 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 0.01 -0.01 23 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 24 6 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.01 0.00 25 6 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 26 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 27 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 28 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 29 6 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 32 1 0.02 -0.12 -0.06 -0.05 0.65 0.09 -0.00 0.01 0.00 33 1 -0.03 0.22 0.11 -0.14 0.24 0.63 0.00 -0.02 -0.00 34 1 -0.16 0.01 -0.27 -0.02 0.00 -0.03 -0.37 -0.03 -0.53 35 1 -0.03 -0.11 -0.02 0.01 0.00 0.00 -0.25 -0.53 -0.26 36 1 0.01 -0.06 -0.28 -0.00 -0.01 -0.03 -0.04 -0.01 0.19 37 1 -0.01 0.02 0.04 -0.00 0.01 0.01 0.01 -0.01 -0.04 38 1 0.00 0.00 -0.02 0.00 0.00 -0.00 0.01 0.00 -0.04 39 1 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.01 0.02 0.02 40 1 0.01 -0.00 -0.04 0.00 -0.00 -0.01 0.00 -0.00 -0.00 41 1 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.01 0.01 42 1 0.42 -0.08 -0.51 -0.00 0.00 0.01 0.01 0.01 0.05 43 1 -0.26 0.08 0.25 -0.04 0.03 0.10 0.03 0.01 -0.01 79 80 81 A A A Frequencies -- 1207.8622 1211.0622 1229.9332 Red. masses -- 1.4175 1.7565 2.4734 Frc consts -- 1.2185 1.5179 2.2045 IR Inten -- 4.8518 13.1011 103.4751 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 2 9 0.00 0.00 0.00 0.03 0.02 0.03 0.01 0.01 0.01 3 9 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.00 -0.00 -0.00 4 8 0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 0.01 0.00 5 1 -0.00 0.01 -0.00 -0.02 0.16 -0.05 0.01 -0.02 0.01 6 7 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 -0.01 7 7 -0.00 -0.00 0.00 0.00 0.02 -0.01 -0.00 0.01 0.00 8 7 -0.00 0.00 -0.00 -0.01 -0.04 0.02 -0.00 -0.03 0.01 9 7 0.00 -0.01 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 10 7 -0.01 0.02 0.05 0.00 -0.00 -0.00 0.02 -0.03 -0.08 11 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.01 12 6 0.00 -0.00 -0.00 -0.00 0.03 0.01 -0.00 0.01 0.01 13 6 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.02 -0.00 14 6 0.00 0.00 -0.01 0.01 -0.04 0.01 -0.00 -0.04 -0.03 15 6 -0.00 -0.00 -0.00 -0.05 -0.04 -0.06 0.03 -0.01 0.03 16 6 0.00 0.00 -0.00 0.00 0.03 -0.01 -0.00 -0.01 -0.00 17 6 -0.00 -0.00 -0.00 -0.06 -0.03 -0.06 -0.02 -0.03 -0.02 18 6 -0.00 0.00 -0.00 -0.06 0.01 -0.07 0.00 -0.01 0.00 19 6 0.00 0.00 0.00 0.06 0.09 0.05 -0.02 0.01 -0.02 20 6 0.00 -0.00 0.00 0.07 -0.07 0.09 0.00 0.03 0.00 21 6 -0.00 -0.01 0.01 -0.00 0.01 0.01 -0.00 0.02 0.01 22 6 -0.00 0.02 0.01 -0.00 -0.01 0.01 -0.01 -0.02 0.03 23 6 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.02 0.05 0.06 24 6 0.01 -0.01 -0.03 -0.00 0.00 0.00 -0.00 0.02 0.02 25 6 -0.00 0.01 0.01 0.00 -0.00 -0.01 0.02 -0.02 -0.08 26 6 0.00 0.04 -0.03 0.00 -0.00 -0.00 0.03 -0.07 -0.08 27 6 -0.01 0.03 0.02 -0.00 -0.00 0.00 -0.02 0.02 0.08 28 6 0.04 -0.05 -0.14 -0.00 0.00 0.01 -0.06 0.09 0.22 29 6 -0.00 -0.03 0.02 -0.00 0.00 0.00 -0.02 0.03 0.08 30 6 -0.00 -0.05 0.02 0.00 0.00 -0.00 0.02 -0.01 -0.10 31 6 -0.01 0.01 0.02 0.00 -0.00 -0.00 0.01 -0.01 -0.03 32 1 0.00 -0.00 -0.00 0.01 -0.02 -0.02 0.01 -0.07 -0.04 33 1 -0.00 0.00 0.00 -0.02 0.08 0.08 -0.03 0.07 0.09 34 1 0.02 0.00 0.02 0.44 0.00 0.63 -0.05 -0.01 -0.07 35 1 -0.00 0.00 0.00 -0.25 -0.38 -0.20 0.09 0.21 0.07 36 1 -0.00 -0.01 0.02 -0.00 0.02 -0.01 0.02 0.03 -0.09 37 1 -0.02 0.07 0.09 0.01 -0.03 -0.04 0.08 -0.22 -0.30 38 1 0.07 0.09 -0.34 0.00 -0.00 0.00 0.11 -0.02 -0.48 39 1 -0.14 0.51 0.40 0.00 -0.01 -0.01 -0.06 0.14 0.19 40 1 -0.11 -0.12 0.51 -0.00 0.00 0.00 -0.04 0.02 0.18 41 1 0.05 -0.26 -0.14 0.00 -0.00 -0.01 0.12 -0.34 -0.38 42 1 -0.00 0.00 0.00 0.17 -0.02 -0.10 0.10 -0.00 -0.04 43 1 -0.00 0.00 0.00 -0.10 0.00 0.07 -0.10 -0.01 0.05 82 83 84 A A A Frequencies -- 1233.0302 1237.2397 1242.0417 Red. masses -- 2.7132 1.6683 2.5810 Frc consts -- 2.4304 1.5046 2.3459 IR Inten -- 69.4051 68.8771 125.1414 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 2 9 0.06 0.06 0.07 -0.02 -0.02 -0.02 0.01 0.01 0.02 3 9 -0.02 -0.02 -0.02 0.01 0.00 0.01 -0.00 0.00 -0.00 4 8 -0.01 0.03 0.00 0.00 0.01 0.00 -0.00 -0.03 -0.00 5 1 0.03 -0.13 0.02 -0.00 0.02 0.00 -0.00 -0.02 -0.01 6 7 0.01 0.02 -0.03 0.01 0.09 -0.07 -0.00 0.05 -0.00 7 7 -0.00 0.02 0.01 -0.02 0.02 0.08 -0.01 -0.02 0.05 8 7 -0.00 -0.04 -0.00 0.02 -0.05 -0.09 0.03 0.05 -0.09 9 7 0.00 0.00 -0.00 -0.00 0.01 0.00 0.01 -0.06 -0.04 10 7 -0.01 0.01 0.02 -0.00 0.00 0.01 0.01 -0.01 -0.03 11 6 0.00 -0.01 -0.01 0.01 -0.04 -0.02 -0.00 -0.02 0.01 12 6 -0.00 0.01 0.01 -0.01 -0.04 0.01 0.00 -0.06 -0.01 13 6 -0.00 0.03 0.00 -0.01 0.03 0.05 -0.01 -0.03 0.04 14 6 -0.02 -0.05 -0.03 0.01 -0.04 -0.01 -0.01 0.12 0.04 15 6 0.11 -0.04 0.11 -0.02 0.01 -0.03 0.01 -0.00 0.01 16 6 -0.03 -0.05 -0.03 0.01 0.01 0.01 -0.02 -0.00 -0.02 17 6 -0.12 -0.15 -0.14 0.03 0.04 0.04 -0.03 -0.03 -0.03 18 6 -0.03 -0.03 -0.03 0.01 0.00 0.01 -0.01 0.00 -0.02 19 6 -0.04 0.08 -0.05 0.00 -0.03 0.00 0.01 0.03 0.01 20 6 0.07 0.08 0.07 -0.02 -0.00 -0.02 0.02 -0.03 0.02 21 6 -0.00 0.01 0.01 -0.00 0.02 0.01 -0.00 -0.09 0.00 22 6 0.00 0.00 -0.01 -0.00 -0.03 0.01 0.01 0.14 -0.02 23 6 0.00 -0.01 -0.01 -0.00 0.01 0.01 0.02 -0.08 -0.06 24 6 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.01 0.02 -0.06 25 6 -0.00 0.00 0.02 0.00 -0.01 -0.02 -0.04 0.08 0.12 26 6 -0.01 0.02 0.03 -0.00 0.01 0.01 0.01 -0.03 -0.01 27 6 0.01 -0.01 -0.02 0.00 -0.00 -0.00 0.00 0.02 -0.01 28 6 0.02 -0.02 -0.07 0.01 -0.01 -0.03 -0.03 0.04 0.10 29 6 0.01 -0.01 -0.02 0.00 0.00 -0.00 0.00 -0.04 0.00 30 6 -0.01 0.00 0.03 -0.00 -0.00 0.01 0.00 0.01 -0.00 31 6 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.01 32 1 0.03 -0.16 -0.08 0.09 -0.57 -0.25 0.02 -0.20 -0.06 33 1 -0.05 0.13 0.19 -0.14 0.34 0.60 -0.02 0.03 0.14 34 1 -0.05 -0.06 -0.07 -0.02 0.01 -0.03 0.06 -0.01 0.08 35 1 0.25 0.71 0.22 -0.02 -0.10 -0.02 -0.04 -0.03 -0.02 36 1 -0.02 -0.00 0.10 0.02 0.03 -0.07 -0.07 -0.13 0.27 37 1 -0.01 0.03 0.04 0.01 -0.04 -0.06 -0.11 0.28 0.43 38 1 -0.04 0.00 0.15 -0.02 -0.00 0.08 0.05 0.01 -0.27 39 1 0.02 -0.05 -0.06 0.00 -0.01 -0.00 0.01 -0.01 -0.04 40 1 0.01 -0.00 -0.05 -0.01 -0.00 0.03 0.06 -0.00 -0.23 41 1 -0.04 0.11 0.12 -0.02 0.05 0.05 0.08 -0.29 -0.24 42 1 0.15 0.00 -0.05 0.05 0.02 0.04 -0.25 0.02 0.13 43 1 -0.12 -0.02 0.06 -0.06 -0.02 0.04 0.21 0.04 -0.08 85 86 87 A A A Frequencies -- 1258.5545 1267.4163 1300.5173 Red. masses -- 2.5828 4.0625 1.5543 Frc consts -- 2.4104 3.8449 1.5488 IR Inten -- 31.5070 262.1197 73.0808 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 -0.01 0.00 -0.00 -0.01 -0.00 0.01 0.00 2 9 0.01 0.01 0.02 -0.01 -0.01 -0.02 0.00 0.00 0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 4 8 -0.00 -0.04 -0.00 0.03 0.03 0.01 0.06 -0.03 0.00 5 1 -0.00 -0.03 -0.02 -0.06 0.43 0.03 -0.13 0.81 0.05 6 7 -0.01 0.02 0.02 0.00 -0.02 -0.00 -0.01 0.01 0.02 7 7 -0.01 -0.03 0.03 0.01 0.02 -0.03 -0.00 -0.02 0.01 8 7 0.02 0.08 -0.08 -0.02 -0.05 0.04 0.01 0.04 -0.06 9 7 0.01 -0.05 -0.02 0.04 -0.16 -0.13 -0.00 0.01 0.01 10 7 -0.00 0.01 0.01 -0.00 0.01 0.01 0.00 -0.00 -0.00 11 6 -0.00 -0.01 0.02 0.00 0.01 -0.00 -0.01 -0.01 0.02 12 6 0.01 -0.06 -0.02 -0.00 0.04 0.01 0.00 -0.03 -0.01 13 6 -0.01 -0.05 0.03 0.03 0.02 -0.02 0.02 -0.03 0.03 14 6 -0.01 0.17 0.04 -0.02 -0.15 -0.12 -0.13 -0.00 -0.03 15 6 0.03 -0.00 0.03 -0.03 -0.00 -0.03 0.01 -0.02 0.01 16 6 -0.02 -0.00 -0.02 0.02 0.00 0.03 0.01 -0.01 0.02 17 6 -0.03 -0.04 -0.04 0.03 0.04 0.03 -0.01 -0.00 -0.01 18 6 -0.02 0.00 -0.02 0.01 -0.01 0.01 -0.02 -0.02 -0.02 19 6 0.01 0.04 0.01 -0.01 -0.04 -0.01 0.01 0.01 0.01 20 6 0.02 -0.04 0.03 -0.02 0.05 -0.03 0.01 0.03 0.01 21 6 0.01 -0.07 -0.02 -0.05 -0.05 0.15 0.01 0.03 0.03 22 6 -0.01 0.08 0.02 -0.03 0.22 0.11 -0.01 -0.07 0.01 23 6 -0.03 0.06 0.10 -0.01 -0.07 0.04 0.00 -0.02 -0.02 24 6 -0.02 0.07 0.05 0.01 0.18 -0.07 0.00 0.01 -0.02 25 6 0.04 -0.03 -0.14 -0.01 0.12 -0.02 -0.00 0.01 0.01 26 6 -0.01 0.01 0.02 -0.01 -0.02 0.07 0.00 -0.00 -0.00 27 6 -0.00 -0.02 0.02 0.01 -0.03 -0.03 -0.00 0.00 -0.00 28 6 0.01 -0.00 -0.06 0.01 0.03 -0.05 -0.00 -0.00 0.00 29 6 -0.01 0.04 0.02 -0.00 -0.03 0.02 0.00 -0.00 -0.00 30 6 0.01 -0.03 -0.02 0.00 -0.05 0.01 -0.00 0.00 0.00 31 6 -0.00 0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 32 1 -0.00 -0.04 0.01 -0.01 0.08 0.03 -0.02 0.06 0.06 33 1 0.02 -0.06 -0.02 0.00 0.01 -0.04 0.01 -0.04 -0.03 34 1 0.02 -0.01 0.03 -0.02 0.00 -0.00 -0.04 -0.01 -0.05 35 1 -0.04 -0.05 -0.04 0.05 0.11 0.07 0.01 0.09 0.03 36 1 0.00 -0.07 -0.11 -0.05 -0.07 0.36 0.11 0.09 -0.45 37 1 0.14 -0.43 -0.55 0.06 -0.28 -0.22 -0.02 0.05 0.08 38 1 -0.06 -0.05 0.31 -0.07 -0.07 0.35 -0.00 -0.00 -0.00 39 1 -0.01 -0.00 0.04 0.02 -0.07 -0.06 -0.00 0.01 0.00 40 1 -0.06 0.00 0.23 0.01 -0.02 -0.06 0.01 0.00 -0.03 41 1 -0.03 0.12 0.10 0.04 -0.19 -0.10 0.01 -0.03 -0.02 42 1 -0.27 0.01 0.09 0.14 0.00 -0.07 -0.03 -0.00 -0.07 43 1 0.22 0.07 -0.06 -0.14 -0.05 0.05 0.10 0.04 0.03 88 89 90 A A A Frequencies -- 1315.5565 1321.5239 1328.6506 Red. masses -- 2.8258 1.8385 3.1969 Frc consts -- 2.8815 1.8918 3.3251 IR Inten -- 26.5396 48.5383 687.4797 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.01 2 9 0.00 -0.00 0.00 -0.00 -0.00 -0.01 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 0.03 -0.01 -0.01 0.00 0.00 -0.01 5 1 0.04 -0.23 -0.01 -0.07 0.43 0.02 -0.00 0.02 0.01 6 7 0.01 0.17 -0.06 0.00 0.03 -0.01 0.01 0.02 -0.02 7 7 0.04 -0.02 -0.18 0.01 -0.00 -0.03 0.01 0.01 -0.02 8 7 0.02 -0.03 -0.08 0.00 -0.01 -0.01 0.00 -0.02 0.02 9 7 0.01 -0.00 -0.02 -0.00 0.02 -0.00 -0.06 -0.03 0.23 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 0.21 -0.01 -0.02 0.03 -0.00 -0.01 0.01 12 6 -0.01 -0.03 0.04 -0.00 -0.00 0.01 -0.01 -0.00 0.02 13 6 -0.01 0.01 0.04 0.02 0.00 0.00 -0.02 0.01 0.00 14 6 0.04 0.00 -0.01 -0.07 -0.04 0.04 -0.01 -0.02 0.06 15 6 0.00 0.01 0.00 -0.01 -0.05 -0.02 -0.01 -0.01 -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 -0.00 0.03 -0.01 18 6 0.00 0.01 0.00 0.01 -0.02 0.01 -0.01 -0.02 -0.01 19 6 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.01 0.01 20 6 0.00 -0.01 0.00 -0.02 0.02 -0.02 0.00 0.03 0.00 21 6 -0.01 0.01 0.02 0.02 -0.04 -0.05 0.02 -0.00 -0.07 22 6 -0.01 -0.01 0.03 0.03 0.08 -0.10 0.05 -0.05 -0.19 23 6 0.00 -0.00 -0.01 -0.01 0.05 0.04 0.01 -0.08 -0.02 24 6 0.00 -0.00 -0.01 -0.01 -0.07 0.05 -0.00 0.19 -0.00 25 6 -0.00 0.02 0.01 0.01 -0.11 0.02 0.02 0.07 -0.12 26 6 -0.00 -0.00 0.01 0.01 0.02 -0.03 0.01 -0.01 -0.05 27 6 0.00 -0.00 -0.01 -0.01 0.04 0.02 -0.00 -0.03 0.02 28 6 0.00 0.01 -0.00 -0.00 -0.03 0.02 -0.00 -0.05 0.02 29 6 -0.00 -0.01 0.00 0.01 0.03 -0.04 -0.01 0.02 0.02 30 6 -0.00 -0.00 0.00 -0.00 0.03 -0.00 -0.00 -0.01 0.01 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 32 1 -0.15 0.56 0.55 -0.02 0.07 0.08 -0.01 0.05 0.04 33 1 -0.05 0.09 0.24 -0.02 0.04 0.07 -0.01 0.02 0.05 34 1 0.00 -0.00 0.00 0.02 0.01 0.03 0.02 -0.01 0.02 35 1 -0.01 -0.03 -0.02 0.04 0.08 0.05 -0.00 0.04 0.04 36 1 0.04 0.03 -0.15 -0.18 -0.13 0.73 -0.06 -0.04 0.26 37 1 -0.00 0.01 0.01 0.02 -0.03 -0.08 -0.04 0.02 0.14 38 1 -0.00 -0.00 0.00 0.04 0.05 -0.19 -0.12 -0.12 0.56 39 1 0.00 -0.00 -0.01 0.02 -0.05 -0.05 -0.08 0.26 0.26 40 1 0.01 -0.00 -0.02 -0.03 -0.00 0.13 0.05 0.06 -0.21 41 1 0.00 -0.02 -0.01 -0.04 0.18 0.12 0.07 -0.27 -0.20 42 1 0.03 0.00 0.01 -0.01 0.01 -0.01 0.09 -0.02 0.00 43 1 -0.17 0.03 0.19 0.01 -0.03 -0.02 0.14 -0.01 -0.14 91 92 93 A A A Frequencies -- 1341.0705 1355.0303 1361.3556 Red. masses -- 2.9637 4.5874 2.5649 Frc consts -- 3.1404 4.9626 2.8007 IR Inten -- 8.6578 18.6499 64.6327 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 9 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 4 8 0.00 -0.00 -0.00 -0.03 0.02 -0.01 -0.00 -0.01 0.00 5 1 -0.01 0.05 0.01 0.05 -0.35 -0.04 0.00 -0.04 0.00 6 7 0.00 0.01 -0.01 -0.03 -0.03 0.10 0.03 0.03 -0.13 7 7 0.00 0.00 -0.01 -0.01 -0.04 0.03 0.01 0.05 -0.03 8 7 0.00 -0.01 0.01 0.02 0.06 -0.12 -0.02 -0.05 0.15 9 7 -0.02 0.01 0.08 0.00 0.00 -0.01 0.01 -0.02 -0.02 10 7 0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 -0.00 0.03 0.01 0.01 -0.04 -0.03 12 6 -0.00 -0.00 0.01 0.02 0.01 -0.09 -0.03 -0.02 0.11 13 6 -0.01 0.00 -0.00 0.01 -0.02 0.03 -0.02 0.00 -0.05 14 6 -0.02 -0.00 0.03 0.07 0.03 0.03 -0.00 0.07 -0.03 15 6 -0.00 -0.01 -0.00 -0.03 -0.22 -0.02 -0.00 -0.07 0.01 16 6 0.01 -0.00 0.01 0.09 -0.05 0.11 0.03 -0.03 0.04 17 6 -0.00 0.01 -0.01 -0.09 0.23 -0.10 -0.04 0.09 -0.05 18 6 -0.00 -0.01 -0.00 -0.03 -0.18 -0.03 -0.02 -0.07 -0.02 19 6 0.00 -0.00 0.01 0.09 -0.03 0.11 0.05 -0.01 0.06 20 6 -0.00 0.01 -0.00 -0.04 0.25 -0.07 -0.01 0.10 -0.02 21 6 0.01 0.00 -0.04 -0.00 -0.01 -0.00 -0.01 -0.01 0.03 22 6 0.02 -0.03 -0.06 -0.00 0.00 0.01 -0.01 -0.00 0.03 23 6 0.01 -0.02 -0.02 -0.00 0.00 -0.00 -0.00 -0.02 0.00 24 6 0.00 0.02 -0.00 0.00 -0.01 -0.00 0.00 0.04 -0.02 25 6 0.00 0.10 -0.04 -0.00 0.00 0.00 -0.00 -0.05 0.03 26 6 -0.02 -0.05 0.12 -0.00 0.00 0.00 0.00 0.00 -0.02 27 6 0.01 -0.10 -0.02 0.00 -0.00 -0.00 -0.01 0.04 0.02 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 -0.00 -0.01 0.03 -0.01 33 1 -0.01 0.01 0.02 0.03 -0.01 -0.13 -0.03 -0.03 0.13 34 1 0.00 -0.00 0.00 0.12 -0.06 0.13 0.02 -0.03 0.02 35 1 0.00 0.02 0.02 0.05 0.04 0.06 0.00 0.00 0.01 36 1 -0.03 -0.01 0.12 0.03 -0.01 -0.05 0.08 0.03 -0.27 37 1 -0.03 0.09 0.13 0.00 -0.00 -0.01 -0.00 -0.02 0.01 38 1 0.08 0.03 -0.38 -0.00 -0.00 0.01 0.02 0.02 -0.12 39 1 0.09 -0.39 -0.24 -0.00 0.01 0.01 0.03 -0.10 -0.09 40 1 -0.11 -0.13 0.50 0.00 0.00 -0.02 -0.03 -0.02 0.12 41 1 -0.08 0.26 0.24 0.00 -0.01 -0.01 -0.02 0.07 0.05 42 1 0.02 -0.00 0.01 0.05 0.00 -0.17 -0.16 -0.01 0.27 43 1 0.06 -0.01 -0.06 -0.45 0.08 0.49 0.54 -0.06 -0.56 94 95 96 A A A Frequencies -- 1364.9474 1379.2486 1409.9926 Red. masses -- 2.8625 1.4650 3.3193 Frc consts -- 3.1421 1.6420 3.8880 IR Inten -- 665.0129 27.8394 3.9256 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 2 9 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 4 8 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.00 0.01 -0.00 5 1 0.03 -0.17 0.00 0.01 -0.08 -0.00 0.00 0.00 -0.01 6 7 -0.01 -0.02 0.05 -0.01 -0.01 0.02 0.03 0.03 -0.13 7 7 -0.00 -0.01 0.01 -0.00 0.00 0.01 -0.04 0.08 0.14 8 7 0.02 0.01 -0.07 0.03 0.00 -0.05 0.00 0.13 -0.04 9 7 -0.01 -0.08 0.07 0.01 0.02 -0.02 -0.00 0.00 0.01 10 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 -0.00 0.01 0.01 -0.00 -0.00 0.01 0.05 -0.16 -0.16 12 6 0.01 0.02 -0.03 0.00 0.01 -0.00 -0.05 -0.08 0.21 13 6 -0.04 0.01 0.05 -0.13 0.01 0.10 0.01 -0.03 0.00 14 6 0.04 -0.03 -0.02 0.01 -0.01 -0.04 -0.00 -0.02 0.01 15 6 0.00 0.05 0.00 -0.01 -0.03 -0.01 0.04 -0.00 0.04 16 6 -0.02 -0.01 -0.02 0.01 0.01 0.01 -0.03 -0.03 -0.04 17 6 0.01 -0.02 0.02 0.01 0.01 0.01 -0.02 0.03 -0.02 18 6 0.00 0.02 0.00 0.00 -0.01 0.00 0.05 0.04 0.05 19 6 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.04 -0.04 -0.04 20 6 0.01 -0.02 0.01 0.00 0.00 -0.00 -0.01 0.03 -0.01 21 6 -0.02 -0.01 0.05 0.00 -0.00 0.00 -0.00 -0.00 0.00 22 6 0.01 0.01 -0.04 -0.00 0.01 0.01 0.01 0.00 -0.02 23 6 0.00 -0.09 0.00 -0.00 0.03 0.01 -0.00 0.00 0.00 24 6 0.01 0.21 -0.06 -0.00 -0.05 0.01 0.00 -0.00 -0.00 25 6 -0.00 -0.15 0.05 -0.00 0.02 -0.00 0.00 0.00 -0.00 26 6 0.02 0.00 -0.07 -0.00 0.00 0.01 -0.00 0.00 0.00 27 6 -0.03 0.10 0.09 0.01 -0.02 -0.02 0.00 -0.00 -0.00 28 6 -0.00 -0.02 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 29 6 0.03 0.02 -0.13 -0.01 -0.00 0.02 -0.00 -0.00 0.00 30 6 -0.01 0.03 0.03 0.00 -0.00 -0.01 0.00 -0.00 -0.00 31 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 -0.00 0.02 0.01 -0.02 0.06 0.03 -0.02 0.35 0.04 33 1 0.02 -0.02 -0.10 0.02 -0.05 -0.08 0.07 -0.42 -0.27 34 1 0.00 -0.01 0.01 0.01 0.02 0.02 0.11 -0.04 0.15 35 1 -0.02 -0.01 -0.00 0.03 0.05 0.02 -0.02 -0.18 -0.05 36 1 0.04 0.01 -0.17 -0.02 -0.01 0.05 -0.01 -0.01 0.05 37 1 -0.02 -0.02 0.11 0.01 -0.00 -0.04 0.00 -0.00 -0.00 38 1 0.06 0.04 -0.29 -0.00 0.00 0.02 -0.00 0.00 0.00 39 1 0.09 -0.34 -0.26 -0.01 0.06 0.04 -0.00 0.00 0.00 40 1 -0.11 -0.09 0.47 0.02 0.02 -0.09 0.00 0.00 -0.01 41 1 -0.06 0.22 0.19 0.01 -0.02 -0.02 -0.00 0.00 0.00 42 1 0.30 -0.04 -0.19 0.63 -0.12 -0.31 0.17 -0.02 -0.40 43 1 0.00 0.07 0.07 0.54 0.12 -0.33 -0.28 0.01 0.27 97 98 99 A A A Frequencies -- 1411.3501 1440.6937 1454.7720 Red. masses -- 3.4464 3.6398 3.0640 Frc consts -- 4.0447 4.4512 3.8206 IR Inten -- 79.6082 286.6987 103.2667 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 -0.02 0.01 -0.02 0.03 0.03 0.03 0.00 0.00 0.00 3 9 -0.00 0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 4 8 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 5 1 0.01 -0.12 0.01 -0.00 0.01 0.05 -0.00 0.02 -0.00 6 7 0.01 0.01 -0.04 -0.00 -0.01 0.01 0.00 0.00 -0.00 7 7 -0.01 0.03 0.05 -0.01 0.02 0.02 0.00 -0.00 -0.00 8 7 -0.00 0.05 -0.01 0.02 -0.04 -0.05 -0.00 0.01 0.00 9 7 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.03 -0.02 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 11 6 0.02 -0.05 -0.05 0.00 -0.02 -0.02 -0.00 0.00 0.00 12 6 -0.02 -0.03 0.07 -0.01 0.03 0.02 0.00 -0.01 -0.00 13 6 0.01 -0.02 -0.01 -0.01 0.03 0.05 -0.01 -0.00 0.00 14 6 0.05 0.02 0.04 -0.01 -0.05 -0.02 -0.01 -0.00 0.00 15 6 -0.14 -0.02 -0.16 0.03 0.18 0.03 0.00 -0.00 0.00 16 6 0.09 0.11 0.10 0.07 -0.06 0.09 0.01 0.00 0.01 17 6 0.10 -0.09 0.11 -0.12 -0.12 -0.13 -0.01 -0.01 -0.01 18 6 -0.13 -0.13 -0.14 -0.05 0.06 -0.06 0.00 0.01 0.00 19 6 0.06 0.12 0.06 0.18 -0.03 0.21 0.00 -0.00 0.00 20 6 0.05 -0.10 0.06 -0.12 -0.04 -0.14 -0.01 0.00 -0.01 21 6 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 0.01 -0.04 22 6 -0.00 -0.00 0.02 0.00 0.01 0.00 -0.01 -0.01 0.03 23 6 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.04 -0.01 24 6 -0.00 0.01 0.00 -0.01 0.00 0.02 -0.00 -0.11 0.03 25 6 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.12 -0.05 26 6 0.00 -0.00 -0.01 -0.00 0.01 0.00 0.04 -0.08 -0.16 27 6 -0.00 0.00 0.01 0.00 -0.01 -0.01 -0.04 0.03 0.17 28 6 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.12 -0.06 29 6 0.00 -0.00 -0.01 -0.00 0.01 0.01 0.04 -0.09 -0.14 30 6 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.05 0.06 0.18 31 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.01 32 1 -0.00 0.11 0.01 -0.01 0.08 0.03 -0.00 -0.01 -0.00 33 1 0.02 -0.13 -0.08 0.02 -0.03 -0.09 -0.00 0.00 0.01 34 1 -0.28 0.16 -0.37 -0.38 -0.05 -0.51 -0.02 0.00 -0.02 35 1 0.11 0.63 0.20 -0.21 -0.32 -0.20 -0.01 -0.03 -0.02 36 1 -0.00 0.00 -0.01 -0.04 -0.01 0.16 -0.03 0.00 0.09 37 1 -0.00 0.00 0.01 -0.01 0.01 0.02 0.01 0.02 -0.05 38 1 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.08 -0.19 0.43 39 1 0.00 -0.01 -0.01 -0.01 0.04 0.02 0.07 -0.40 -0.15 40 1 -0.00 -0.01 0.02 0.00 0.01 -0.01 -0.06 -0.20 0.31 41 1 0.00 -0.00 0.00 -0.01 0.03 0.02 0.08 -0.44 -0.19 42 1 -0.00 -0.01 -0.06 -0.00 0.06 -0.23 0.03 -0.01 -0.03 43 1 -0.12 0.04 0.15 -0.04 -0.21 -0.13 0.02 0.00 -0.01 100 101 102 A A A Frequencies -- 1465.3842 1473.2058 1489.3718 Red. masses -- 2.1108 4.6435 1.5027 Frc consts -- 2.6705 5.9377 1.9640 IR Inten -- 50.2658 420.0976 6.6660 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 2 9 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 5 1 0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 0.03 0.01 6 7 0.01 0.03 -0.04 -0.00 0.00 -0.00 -0.01 -0.01 0.03 7 7 0.01 -0.06 -0.04 0.00 -0.00 -0.00 -0.01 0.05 0.05 8 7 -0.04 0.16 0.11 0.00 0.00 0.00 0.01 -0.11 -0.08 9 7 0.00 -0.00 -0.00 0.05 0.04 -0.19 0.00 0.00 -0.00 10 7 0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.00 -0.00 -0.00 11 6 -0.01 0.04 0.03 -0.00 0.00 0.00 0.01 -0.05 -0.05 12 6 0.02 -0.13 -0.04 0.00 -0.00 -0.00 -0.01 0.08 0.02 13 6 -0.02 -0.07 -0.09 -0.00 0.00 0.01 -0.01 0.00 -0.05 14 6 -0.00 -0.03 -0.01 -0.01 -0.01 0.00 -0.02 0.00 0.00 15 6 0.01 0.03 0.00 0.01 0.00 0.01 0.00 -0.00 0.00 16 6 0.01 -0.01 0.02 -0.01 -0.01 -0.02 0.01 0.00 0.01 17 6 -0.02 -0.03 -0.02 0.01 0.03 0.01 -0.01 -0.01 -0.01 18 6 -0.00 0.02 -0.00 0.00 -0.02 0.00 0.00 0.01 0.00 19 6 0.03 -0.01 0.03 -0.01 -0.00 -0.02 0.00 -0.00 0.00 20 6 -0.03 -0.01 -0.03 0.01 -0.00 0.01 -0.01 0.00 -0.01 21 6 -0.00 0.00 -0.00 0.01 0.03 -0.04 -0.00 -0.01 0.01 22 6 -0.00 0.00 0.00 -0.02 -0.00 0.08 0.00 0.00 -0.01 23 6 0.00 -0.00 -0.00 0.05 -0.18 -0.16 0.00 0.00 -0.00 24 6 -0.00 0.01 -0.00 -0.10 0.11 0.38 -0.00 -0.01 0.01 25 6 0.00 -0.00 0.00 0.02 -0.03 -0.08 0.00 0.00 -0.00 26 6 -0.00 0.00 0.00 0.02 0.03 -0.10 0.00 0.00 -0.00 27 6 0.00 -0.00 -0.00 0.00 -0.06 0.02 -0.00 -0.00 0.00 28 6 -0.00 -0.00 0.00 -0.02 0.03 0.07 -0.00 0.00 0.00 29 6 -0.00 0.00 0.00 0.00 0.05 -0.03 0.00 -0.00 -0.00 30 6 0.00 -0.00 -0.01 0.02 -0.08 -0.05 -0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 32 1 0.02 -0.18 -0.06 -0.00 -0.00 -0.00 -0.01 0.16 0.04 33 1 -0.05 0.02 0.22 -0.00 -0.00 0.00 0.04 -0.01 -0.14 34 1 -0.06 -0.01 -0.09 0.04 -0.01 0.06 -0.01 0.00 -0.02 35 1 -0.04 -0.07 -0.04 0.02 0.03 0.02 -0.01 -0.02 -0.01 36 1 -0.01 -0.00 0.06 -0.02 0.02 0.08 0.01 -0.00 -0.01 37 1 -0.00 -0.00 0.00 -0.13 0.27 0.48 -0.00 0.01 0.01 38 1 0.00 0.01 -0.01 -0.07 -0.03 0.26 -0.00 -0.00 0.01 39 1 -0.00 0.01 0.00 -0.07 0.19 0.23 -0.00 0.00 0.00 40 1 0.00 0.01 -0.01 -0.07 0.00 0.30 -0.00 -0.00 0.01 41 1 -0.00 0.01 0.01 -0.06 0.20 0.18 0.00 -0.00 0.00 42 1 0.50 -0.22 0.19 0.02 -0.00 -0.03 0.15 -0.13 0.73 43 1 0.08 0.56 0.38 0.00 -0.01 -0.01 0.15 0.50 0.25 103 104 105 A A A Frequencies -- 1548.5747 1557.5334 1559.3780 Red. masses -- 3.4797 5.9555 4.3791 Frc consts -- 4.9165 8.5122 6.2739 IR Inten -- 41.5774 799.3216 662.2349 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.00 -0.01 -0.00 3 9 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 4 8 -0.00 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.03 0.01 -0.00 0.03 -0.00 0.00 -0.00 0.01 6 7 0.01 -0.01 -0.02 -0.02 0.03 0.07 0.04 -0.05 -0.13 7 7 0.00 -0.02 -0.02 -0.01 0.05 0.04 0.02 -0.09 -0.06 8 7 -0.00 0.00 -0.00 -0.01 0.01 0.05 0.02 -0.01 -0.10 9 7 -0.00 0.03 0.01 -0.00 0.00 0.01 0.00 0.03 -0.02 10 7 0.01 -0.01 -0.02 0.00 -0.01 -0.01 -0.00 0.01 0.01 11 6 -0.01 0.03 0.02 0.02 -0.09 -0.07 -0.04 0.18 0.13 12 6 -0.01 0.01 0.03 0.03 -0.04 -0.11 -0.06 0.07 0.22 13 6 0.01 -0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.01 14 6 0.03 0.01 -0.04 -0.01 -0.03 -0.02 0.01 -0.02 -0.03 15 6 -0.03 -0.05 -0.03 0.10 0.28 0.10 0.04 0.12 0.04 16 6 0.01 0.04 0.01 -0.08 -0.15 -0.09 -0.04 -0.06 -0.04 17 6 0.01 -0.08 0.01 0.01 0.29 -0.01 0.01 0.11 0.01 18 6 0.00 0.06 0.01 -0.06 -0.27 -0.07 -0.03 -0.11 -0.04 19 6 0.01 -0.02 0.01 0.03 0.08 0.03 0.02 0.03 0.02 20 6 -0.00 0.05 -0.01 -0.00 -0.20 0.02 -0.01 -0.08 0.01 21 6 -0.06 -0.07 0.21 -0.00 0.01 0.00 -0.04 -0.04 0.13 22 6 0.05 0.07 -0.20 0.00 0.00 0.00 0.04 0.04 -0.13 23 6 -0.01 0.04 0.03 -0.01 0.04 0.04 -0.00 0.00 0.00 24 6 0.01 -0.10 -0.02 0.02 -0.06 -0.08 -0.02 -0.03 0.09 25 6 -0.03 0.06 0.12 -0.03 0.05 0.09 0.02 -0.05 -0.07 26 6 0.02 0.05 -0.11 0.01 0.03 -0.06 -0.00 -0.01 0.02 27 6 0.02 -0.11 -0.04 0.01 -0.06 -0.03 -0.01 0.03 0.03 28 6 -0.03 0.06 0.11 -0.02 0.02 0.07 0.02 0.02 -0.08 29 6 0.02 0.04 -0.10 0.01 0.03 -0.07 -0.02 -0.04 0.08 30 6 0.01 -0.10 -0.03 0.01 -0.06 -0.02 -0.01 0.07 0.02 31 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 32 1 0.01 -0.09 -0.03 -0.03 0.23 0.07 0.05 -0.46 -0.14 33 1 0.01 -0.05 -0.04 -0.04 0.15 0.16 0.08 -0.30 -0.33 34 1 -0.03 0.04 -0.04 0.11 -0.18 0.19 0.05 -0.07 0.08 35 1 -0.03 -0.04 -0.04 0.10 0.26 0.20 0.04 0.12 0.08 36 1 0.10 -0.02 -0.33 -0.02 0.01 0.05 0.05 -0.01 -0.18 37 1 0.01 -0.01 -0.04 0.02 -0.05 -0.10 -0.01 0.04 0.06 38 1 -0.10 -0.03 0.45 -0.06 -0.02 0.25 0.03 0.01 -0.15 39 1 -0.09 0.25 0.27 -0.05 0.15 0.15 0.04 -0.13 -0.10 40 1 -0.09 -0.04 0.37 -0.05 -0.02 0.23 0.05 0.01 -0.22 41 1 -0.08 0.23 0.25 -0.05 0.14 0.16 0.05 -0.14 -0.16 42 1 -0.04 0.01 -0.01 0.06 -0.01 -0.01 0.03 -0.02 0.07 43 1 -0.04 -0.02 0.02 0.02 0.02 -0.02 -0.06 0.09 0.14 106 107 108 A A A Frequencies -- 1562.3899 1606.4849 1622.7040 Red. masses -- 4.4209 6.4860 7.4630 Frc consts -- 6.3583 9.8624 11.5782 IR Inten -- 49.6428 0.8501 100.1149 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 9 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.00 0.02 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 4 8 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 1 0.00 -0.03 0.01 0.00 -0.00 0.00 0.00 -0.03 0.03 6 7 -0.03 0.04 0.10 -0.00 0.00 0.00 -0.00 0.00 0.00 7 7 -0.01 0.07 0.05 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 -0.02 0.02 0.09 -0.00 0.00 0.00 -0.00 0.00 0.01 9 7 0.01 0.04 -0.03 -0.00 0.03 -0.00 0.00 0.01 -0.00 10 7 -0.00 0.01 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 11 6 0.03 -0.13 -0.10 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 0.05 -0.06 -0.17 0.00 -0.00 -0.00 0.00 -0.00 -0.01 13 6 0.01 0.00 -0.02 0.00 0.00 -0.00 0.01 -0.00 0.00 14 6 0.03 -0.01 -0.05 0.00 -0.00 -0.01 0.02 -0.00 -0.02 15 6 -0.00 0.01 -0.00 0.01 0.01 0.01 -0.12 0.07 -0.13 16 6 -0.02 0.00 -0.02 -0.01 0.00 -0.01 0.26 -0.08 0.32 17 6 0.02 -0.02 0.02 0.01 -0.00 0.01 -0.20 0.17 -0.25 18 6 -0.01 -0.00 -0.01 -0.01 -0.01 -0.01 0.13 0.03 0.14 19 6 0.02 -0.00 0.02 0.01 0.00 0.01 -0.21 0.04 -0.24 20 6 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.13 -0.22 0.17 21 6 -0.07 -0.07 0.22 -0.02 -0.02 0.06 -0.02 -0.01 0.06 22 6 0.06 0.07 -0.22 0.02 0.01 -0.07 0.01 0.01 -0.04 23 6 0.00 -0.01 -0.01 0.00 0.01 -0.02 0.00 -0.00 -0.01 24 6 -0.04 -0.03 0.15 -0.01 -0.09 0.06 -0.00 -0.00 0.02 25 6 0.03 -0.08 -0.10 0.01 0.34 -0.15 0.00 0.01 -0.01 26 6 -0.00 -0.02 0.02 -0.02 -0.19 0.17 -0.00 -0.01 0.00 27 6 -0.01 0.04 0.05 -0.03 0.26 0.05 -0.00 0.01 0.00 28 6 0.02 0.02 -0.11 0.01 -0.31 0.08 0.00 -0.01 -0.00 29 6 -0.02 -0.06 0.11 0.02 0.15 -0.13 -0.00 0.00 -0.00 30 6 -0.01 0.10 0.02 0.02 -0.23 -0.02 0.00 -0.01 -0.00 31 6 -0.00 -0.00 0.00 -0.00 0.02 -0.01 0.00 0.00 -0.00 32 1 -0.04 0.34 0.10 -0.00 0.00 0.00 -0.00 0.00 0.00 33 1 -0.07 0.23 0.27 -0.00 0.00 0.00 -0.00 0.00 0.01 34 1 0.01 0.00 0.01 0.01 -0.00 0.02 -0.35 -0.06 -0.44 35 1 -0.01 0.02 0.00 0.00 0.02 0.00 0.00 -0.26 0.04 36 1 0.10 -0.02 -0.33 0.02 -0.01 -0.08 0.02 0.01 -0.12 37 1 -0.03 0.07 0.12 -0.01 0.07 0.06 -0.00 0.01 0.02 38 1 0.04 0.01 -0.19 0.10 -0.12 -0.38 0.00 -0.00 -0.01 39 1 0.05 -0.17 -0.13 0.10 -0.21 -0.35 0.00 -0.01 -0.01 40 1 0.07 0.01 -0.30 -0.06 0.10 0.23 -0.00 0.00 0.00 41 1 0.07 -0.19 -0.22 -0.06 0.08 0.25 -0.00 0.00 0.01 42 1 -0.03 0.02 -0.07 -0.00 0.00 -0.00 -0.04 0.01 -0.02 43 1 -0.00 -0.08 -0.08 -0.01 -0.00 0.00 -0.00 -0.02 -0.00 109 110 111 A A A Frequencies -- 1659.7775 2340.3239 3109.5983 Red. masses -- 5.6736 12.6843 1.0651 Frc consts -- 9.2089 40.9326 6.0680 IR Inten -- 32.9846 221.0821 12.0434 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 5 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 7 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 10 7 0.00 -0.01 -0.01 0.14 -0.20 -0.53 -0.00 0.00 0.00 11 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 0.01 -0.05 14 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 17 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 18 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 21 6 -0.00 -0.01 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 0.01 0.00 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 24 6 -0.01 0.01 0.03 -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 0.30 -0.00 0.00 0.01 0.00 -0.00 0.00 27 6 0.07 -0.15 -0.23 0.00 -0.01 -0.01 0.00 -0.00 0.00 28 6 -0.04 0.05 0.16 0.03 -0.04 -0.10 -0.00 0.00 0.00 29 6 0.07 -0.03 -0.29 0.00 0.00 -0.01 -0.00 0.00 0.00 30 6 -0.07 0.16 0.24 -0.00 0.01 0.01 -0.00 -0.00 -0.00 31 6 0.00 -0.00 -0.01 -0.20 0.27 0.73 0.00 -0.00 -0.00 32 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 33 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 34 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 35 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 0.01 -0.00 -0.02 -0.00 0.00 0.00 0.00 -0.01 -0.00 37 1 -0.00 0.02 0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 38 1 0.08 0.14 -0.37 -0.00 0.00 0.00 -0.00 0.00 -0.00 39 1 -0.06 0.32 0.14 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 -0.07 -0.15 0.34 -0.00 -0.00 0.00 0.00 -0.00 -0.00 41 1 0.06 -0.34 -0.15 -0.00 -0.00 0.00 -0.00 -0.00 0.00 42 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.08 0.39 0.05 43 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.47 -0.52 0.59 112 113 114 A A A Frequencies -- 3145.7774 3200.1274 3216.0096 Red. masses -- 1.0879 1.1024 1.0887 Frc consts -- 6.3432 6.6516 6.6340 IR Inten -- 330.3326 0.5286 6.6662 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 3 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 6 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 7 7 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.00 -0.09 0.01 -0.00 -0.00 0.00 14 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 18 6 -0.05 0.04 -0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 22 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 25 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 26 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.06 -0.01 27 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.04 -0.04 28 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 30 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 35 1 0.63 -0.47 0.62 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 -0.01 -0.00 0.00 -0.03 -0.00 0.00 0.00 0.00 37 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.04 0.03 38 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.08 0.72 0.10 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.08 -0.42 0.49 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.12 0.02 41 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.04 0.04 42 1 -0.00 -0.00 -0.00 0.21 0.89 0.12 0.00 0.00 0.00 43 1 -0.00 0.00 -0.00 -0.20 0.21 -0.25 -0.00 0.00 -0.00 115 116 117 A A A Frequencies -- 3219.6340 3229.4292 3233.1265 Red. masses -- 1.0902 1.0957 1.0902 Frc consts -- 6.6584 6.7325 6.7145 IR Inten -- 2.9161 16.2810 19.0899 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 -0.07 -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 0.05 0.00 22 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 24 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 25 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 26 6 -0.00 0.01 0.00 0.01 -0.06 -0.01 0.00 -0.00 -0.00 27 6 -0.00 -0.01 0.01 -0.01 -0.04 0.05 -0.00 -0.00 0.00 28 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 29 6 0.01 -0.08 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 6 0.00 0.02 -0.02 -0.00 -0.00 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 -0.01 -0.00 0.02 0.83 0.02 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.54 -0.06 37 1 0.00 0.01 -0.00 -0.01 -0.05 0.03 0.00 0.00 -0.00 38 1 0.01 -0.08 -0.01 -0.08 0.65 0.09 -0.00 0.01 0.00 39 1 0.01 0.07 -0.08 0.09 0.47 -0.56 0.00 0.00 -0.01 40 1 -0.10 0.89 0.14 -0.00 0.01 0.00 -0.00 0.00 0.00 41 1 -0.05 -0.25 0.29 0.01 0.06 -0.07 0.00 0.01 -0.01 42 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 118 119 120 A A A Frequencies -- 3233.3856 3236.4308 3266.1634 Red. masses -- 1.0890 1.0944 1.0969 Frc consts -- 6.7081 6.7541 6.8943 IR Inten -- 3.8661 2.1604 7.4497 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 -0.05 -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 -0.07 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 24 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 27 6 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 28 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 29 6 -0.00 0.00 0.00 -0.00 0.03 0.01 -0.00 0.00 0.00 30 6 0.00 0.00 -0.00 0.01 0.05 -0.06 0.00 0.00 -0.00 31 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.21 -0.41 0.88 33 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.07 0.04 34 1 0.01 0.54 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 35 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 36 1 -0.00 0.83 0.09 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 37 1 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 38 1 0.00 -0.00 -0.00 -0.01 0.06 0.01 -0.00 0.00 0.00 39 1 -0.00 -0.00 0.00 0.01 0.05 -0.06 0.00 0.00 -0.00 40 1 0.00 -0.00 -0.00 0.05 -0.38 -0.06 0.00 -0.00 -0.00 41 1 -0.00 -0.00 0.00 -0.12 -0.58 0.69 -0.00 -0.00 0.00 42 1 0.01 0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 43 1 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 121 122 123 A A A Frequencies -- 3276.8395 3290.1543 3782.3137 Red. masses -- 1.0937 1.0996 1.0663 Frc consts -- 6.9194 7.0132 8.9878 IR Inten -- 32.4096 1.2319 53.0561 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.06 -0.01 -0.00 5 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.97 0.21 0.05 6 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 7 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 8 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 7 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 7 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 12 6 -0.00 -0.00 0.00 -0.01 -0.08 0.05 -0.00 0.00 0.00 13 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 19 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 22 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 23 6 -0.01 -0.07 0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 26 6 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 29 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 30 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 31 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 1 0.00 0.00 -0.00 -0.02 -0.03 0.07 -0.00 0.00 -0.00 33 1 0.00 0.00 -0.00 0.10 0.84 -0.52 -0.00 0.00 0.00 34 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 0.13 0.80 -0.57 -0.00 -0.00 0.00 -0.00 0.00 0.00 38 1 -0.01 0.08 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 1 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 40 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 41 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 42 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Molecular mass: 421.08089 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5822.55917******************** X -0.20524 -0.68358 0.70042 Y 0.01501 0.71337 0.70062 Z 0.97860 -0.15431 0.13615 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01488 0.00277 0.00262 Rotational constants (GHZ): 0.30996 0.05781 0.05462 Zero-point vibrational energy 795697.9 (Joules/Mol) 190.17635 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 16.57 23.76 41.36 46.64 62.32 (Kelvin) 63.83 84.37 89.90 124.20 151.03 185.15 200.57 221.49 237.19 251.41 274.20 318.85 344.10 392.73 407.77 420.13 448.56 493.95 514.85 540.41 565.32 575.69 586.15 639.95 646.29 662.11 695.41 717.97 769.97 778.35 798.92 812.38 817.42 834.17 849.60 863.65 907.23 934.17 948.81 950.28 967.28 994.55 1004.01 1065.70 1071.11 1096.11 1131.65 1159.13 1169.12 1216.68 1220.24 1234.77 1240.49 1245.52 1254.74 1286.70 1289.86 1298.72 1331.24 1352.25 1399.56 1407.28 1431.75 1437.60 1469.85 1475.95 1486.61 1489.52 1571.42 1652.32 1671.09 1678.63 1683.74 1737.84 1742.45 1769.60 1774.06 1780.11 1787.02 1810.78 1823.53 1871.15 1892.79 1901.38 1911.63 1929.50 1949.59 1958.69 1963.85 1984.43 2028.66 2030.62 2072.84 2093.09 2108.36 2119.61 2142.87 2228.05 2240.94 2243.60 2247.93 2311.37 2334.71 2388.05 3367.20 4474.02 4526.07 4604.27 4627.12 4632.34 4646.43 4651.75 4652.12 4656.50 4699.28 4714.64 4733.80 5441.91 Zero-point correction= 0.303065 (Hartree/Particle) Thermal correction to Energy= 0.328197 Thermal correction to Enthalpy= 0.329141 Thermal correction to Gibbs Free Energy= 0.243661 Sum of electronic and zero-point Energies= -1754.448871 Sum of electronic and thermal Energies= -1754.423740 Sum of electronic and thermal Enthalpies= -1754.422795 Sum of electronic and thermal Free Energies= -1754.508275 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 205.946 95.967 179.908 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 37.038 Vibrational 204.169 90.005 98.866 Vibration 1 0.593 1.987 7.730 Vibration 2 0.593 1.986 7.015 Vibration 3 0.593 1.984 5.914 Vibration 4 0.594 1.983 5.676 Vibration 5 0.595 1.980 5.101 Vibration 6 0.595 1.980 5.054 Vibration 7 0.596 1.974 4.503 Vibration 8 0.597 1.972 4.377 Vibration 9 0.601 1.959 3.742 Vibration 10 0.605 1.945 3.360 Vibration 11 0.611 1.925 2.966 Vibration 12 0.615 1.914 2.812 Vibration 13 0.619 1.898 2.623 Vibration 14 0.623 1.886 2.493 Vibration 15 0.627 1.874 2.384 Vibration 16 0.634 1.853 2.222 Vibration 17 0.648 1.808 1.946 Vibration 18 0.657 1.781 1.809 Vibration 19 0.676 1.723 1.577 Vibration 20 0.682 1.704 1.513 Vibration 21 0.687 1.689 1.462 Vibration 22 0.700 1.651 1.353 Vibration 23 0.722 1.589 1.197 Vibration 24 0.733 1.559 1.131 Vibration 25 0.746 1.522 1.057 Vibration 26 0.760 1.485 0.989 Vibration 27 0.766 1.470 0.962 Vibration 28 0.772 1.454 0.936 Vibration 29 0.804 1.372 0.812 Vibration 30 0.808 1.363 0.798 Vibration 31 0.818 1.338 0.766 Vibration 32 0.840 1.287 0.701 Vibration 33 0.854 1.252 0.661 Vibration 34 0.890 1.172 0.576 Vibration 35 0.896 1.159 0.563 Vibration 36 0.911 1.128 0.533 Vibration 37 0.920 1.108 0.515 Vibration 38 0.924 1.100 0.508 Vibration 39 0.936 1.075 0.486 Vibration 40 0.948 1.052 0.466 Vibration 41 0.958 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.839192-112 -112.076139 -258.064846 Total V=0 0.210913D+28 27.324104 62.916074 Vib (Bot) 0.890686-128 -128.050275 -294.846655 Vib (Bot) 1 0.179880D+02 1.254984 2.889707 Vib (Bot) 2 0.125474D+02 1.098553 2.529512 Vib (Bot) 3 0.720204D+01 0.857456 1.974364 Vib (Bot) 4 0.638633D+01 0.805252 1.854160 Vib (Bot) 5 0.477516D+01 0.678988 1.563427 Vib (Bot) 6 0.466195D+01 0.668568 1.539434 Vib (Bot) 7 0.352220D+01 0.546813 1.259085 Vib (Bot) 8 0.330410D+01 0.519054 1.195165 Vib (Bot) 9 0.238333D+01 0.377184 0.868499 Vib (Bot) 10 0.195320D+01 0.290746 0.669468 Vib (Bot) 11 0.158469D+01 0.199943 0.460386 Vib (Bot) 12 0.145883D+01 0.164003 0.377632 Vib (Bot) 13 0.131563D+01 0.119134 0.274315 Vib (Bot) 14 0.122447D+01 0.087949 0.202509 Vib (Bot) 15 0.115149D+01 0.061260 0.141055 Vib (Bot) 16 0.104996D+01 0.021172 0.048751 Vib (Bot) 17 0.891968D+00 -0.049650 -0.114324 Vib (Bot) 18 0.820174D+00 -0.086094 -0.198239 Vib (Bot) 19 0.706945D+00 -0.150615 -0.346803 Vib (Bot) 20 0.677153D+00 -0.169313 -0.389859 Vib (Bot) 21 0.654188D+00 -0.184298 -0.424361 Vib (Bot) 22 0.605895D+00 -0.217603 -0.501049 Vib (Bot) 23 0.539727D+00 -0.267826 -0.616692 Vib (Bot) 24 0.512949D+00 -0.289926 -0.667579 Vib (Bot) 25 0.482850D+00 -0.316188 -0.728050 Vib (Bot) 26 0.455963D+00 -0.341070 -0.785343 Vib (Bot) 27 0.445415D+00 -0.351235 -0.808748 Vib (Bot) 28 0.435120D+00 -0.361391 -0.832133 Vib (Bot) 29 0.387173D+00 -0.412095 -0.948883 Vib (Bot) 30 0.382014D+00 -0.417920 -0.962297 Vib (Bot) 31 0.369549D+00 -0.432328 -0.995472 Vib (Bot) 32 0.345036D+00 -0.462135 -1.064106 Vib (Bot) 33 0.329646D+00 -0.481952 -1.109736 Vib (Bot) 34 0.297406D+00 -0.526651 -1.212658 Vib (Bot) 35 0.292592D+00 -0.533737 -1.228975 Vib (Bot) 36 0.281189D+00 -0.551002 -1.268729 Vib (Bot) 37 0.274018D+00 -0.562222 -1.294563 Vib (Bot) 38 0.271396D+00 -0.566397 -1.304177 Vib (Bot) 39 0.262887D+00 -0.580230 -1.336030 Vib (Bot) 40 0.255337D+00 -0.592887 -1.365172 Vib (Bot) 41 0.248688D+00 -0.604344 -1.391554 Vib (V=0) 0.223855D+12 11.349967 26.134265 Vib (V=0) 1 0.184950D+02 1.267054 2.917500 Vib (V=0) 2 0.130573D+02 1.115855 2.569350 Vib (V=0) 3 0.771937D+01 0.887582 2.043733 Vib (V=0) 4 0.690588D+01 0.839219 1.932373 Vib (V=0) 5 0.530126D+01 0.724379 1.667945 Vib (V=0) 6 0.518869D+01 0.715058 1.646481 Vib (V=0) 7 0.405751D+01 0.608259 1.400569 Vib (V=0) 8 0.384172D+01 0.584526 1.345921 Vib (V=0) 9 0.293521D+01 0.467640 1.076780 Vib (V=0) 10 0.251618D+01 0.400742 0.922742 Vib (V=0) 11 0.216169D+01 0.334794 0.770892 Vib (V=0) 12 0.204213D+01 0.310084 0.713995 Vib (V=0) 13 0.190744D+01 0.280450 0.645761 Vib (V=0) 14 0.182262D+01 0.260697 0.600276 Vib (V=0) 15 0.175536D+01 0.244366 0.562673 Vib (V=0) 16 0.166293D+01 0.220875 0.508583 Vib (V=0) 17 0.152255D+01 0.182571 0.420386 Vib (V=0) 18 0.146056D+01 0.164521 0.378823 Vib (V=0) 19 0.136589D+01 0.135417 0.311808 Vib (V=0) 20 0.134175D+01 0.127670 0.293971 Vib (V=0) 21 0.132338D+01 0.121686 0.280192 Vib (V=0) 22 0.128556D+01 0.109093 0.251196 Vib (V=0) 23 0.123573D+01 0.091925 0.211666 Vib (V=0) 24 0.121632D+01 0.085048 0.195831 Vib (V=0) 25 0.119509D+01 0.077399 0.178218 Vib (V=0) 26 0.117668D+01 0.070660 0.162701 Vib (V=0) 27 0.116962D+01 0.068046 0.156681 Vib (V=0) 28 0.116282D+01 0.065512 0.150848 Vib (V=0) 29 0.113238D+01 0.053992 0.124321 Vib (V=0) 30 0.112923D+01 0.052784 0.121539 Vib (V=0) 31 0.112174D+01 0.049894 0.114885 Vib (V=0) 32 0.110749D+01 0.044342 0.102101 Vib (V=0) 33 0.109889D+01 0.040953 0.094298 Vib (V=0) 34 0.108176D+01 0.034133 0.078594 Vib (V=0) 35 0.107932D+01 0.033150 0.076330 Vib (V=0) 36 0.107364D+01 0.030860 0.071058 Vib (V=0) 37 0.107016D+01 0.029450 0.067811 Vib (V=0) 38 0.106891D+01 0.028940 0.066637 Vib (V=0) 39 0.106490D+01 0.027308 0.062879 Vib (V=0) 40 0.106142D+01 0.025889 0.059611 Vib (V=0) 41 0.105843D+01 0.024663 0.056788 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.277418D+08 7.443134 17.138450 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001018 -0.000000191 -0.000000465 2 9 -0.000000597 0.000002278 0.000000242 3 9 0.000001078 0.000000031 0.000000405 4 8 -0.000000996 0.000000091 -0.000000359 5 1 -0.000001114 0.000000575 -0.000000296 6 7 -0.000001273 -0.000000558 -0.000000600 7 7 -0.000000160 -0.000000602 -0.000000168 8 7 -0.000000548 -0.000000628 -0.000000323 9 7 0.000000247 -0.000000161 0.000000042 10 7 0.000001669 -0.000000590 0.000000482 11 6 -0.000000628 -0.000000507 -0.000000338 12 6 -0.000001185 -0.000000629 -0.000000565 13 6 -0.000000223 -0.000000722 -0.000000252 14 6 -0.000000274 -0.000000013 -0.000000160 15 6 -0.000000066 0.000000625 0.000000074 16 6 -0.000000459 0.000001197 0.000000063 17 6 -0.000000167 0.000001742 0.000000280 18 6 0.000000550 0.000001796 0.000000584 19 6 0.000000889 0.000000927 0.000000540 20 6 0.000000616 0.000000688 0.000000336 21 6 0.000000094 -0.000000081 -0.000000033 22 6 -0.000000186 -0.000000124 -0.000000024 23 6 -0.000000803 -0.000000251 -0.000000298 24 6 -0.000000097 -0.000000283 -0.000000059 25 6 0.000000277 -0.000000327 0.000000042 26 6 -0.000000054 -0.000000440 -0.000000110 27 6 0.000000305 -0.000000538 0.000000001 28 6 0.000001001 -0.000000468 0.000000264 29 6 0.000001338 -0.000000335 0.000000396 30 6 0.000000977 -0.000000292 0.000000293 31 6 0.000001339 -0.000000493 0.000000491 32 1 -0.000000496 -0.000000461 -0.000000278 33 1 -0.000001587 -0.000000694 -0.000000724 34 1 -0.000000987 0.000001203 -0.000000129 35 1 0.000000688 0.000002173 0.000000702 36 1 0.000000621 -0.000000074 0.000000215 37 1 -0.000001166 -0.000000309 -0.000000486 38 1 -0.000000597 -0.000000474 -0.000000317 39 1 0.000000032 -0.000000586 -0.000000097 40 1 0.000001876 -0.000000315 0.000000641 41 1 0.000001238 -0.000000210 0.000000421 42 1 0.000000308 -0.000000850 -0.000000051 43 1 -0.000000456 -0.000001119 -0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002278 RMS 0.000000713 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000157 RMS 0.000000020 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 --- 0.00041 0.00267 0.00384 0.00519 0.00682 Eigenvalues --- 0.00791 0.01097 0.01303 0.01529 0.01566 Eigenvalues --- 0.01688 0.01694 0.01743 0.01838 0.01884 Eigenvalues --- 0.02082 0.02119 0.02298 0.02319 0.02340 Eigenvalues --- 0.02445 0.02640 0.02665 0.02728 0.02741 Eigenvalues --- 0.02787 0.02867 0.03106 0.03290 0.03510 Eigenvalues --- 0.03692 0.04277 0.04348 0.04727 0.05209 Eigenvalues --- 0.05756 0.05796 0.06391 0.06471 0.07143 Eigenvalues --- 0.07258 0.07931 0.08337 0.09929 0.10817 Eigenvalues --- 0.10937 0.11131 0.11386 0.11502 0.11778 Eigenvalues --- 0.11921 0.12006 0.12063 0.12491 0.12877 Eigenvalues --- 0.13288 0.15194 0.15709 0.15791 0.16092 Eigenvalues --- 0.17648 0.17748 0.17882 0.18180 0.19164 Eigenvalues --- 0.19461 0.19539 0.19860 0.20400 0.21241 Eigenvalues --- 0.21836 0.22669 0.23391 0.23599 0.24917 Eigenvalues --- 0.25953 0.26958 0.27270 0.27403 0.28782 Eigenvalues --- 0.29465 0.30314 0.31442 0.33605 0.33655 Eigenvalues --- 0.34546 0.34703 0.35139 0.35675 0.36106 Eigenvalues --- 0.36384 0.36520 0.36855 0.36933 0.37076 Eigenvalues --- 0.37225 0.37343 0.37360 0.37828 0.37937 Eigenvalues --- 0.38126 0.38369 0.38490 0.40148 0.41872 Eigenvalues --- 0.42272 0.42413 0.43068 0.43657 0.45027 Eigenvalues --- 0.45964 0.45976 0.46731 0.47543 0.49523 Eigenvalues --- 0.51094 0.51503 0.51675 0.51806 0.52353 Eigenvalues --- 0.55121 0.60370 1.23895 Angle between quadratic step and forces= 85.23 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000692 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 3.38087 0.00000 0.00000 0.00000 0.00000 3.38087 R2 3.20038 0.00000 0.00000 0.00000 0.00000 3.20038 R3 2.56536 -0.00000 0.00000 -0.00000 -0.00000 2.56536 R4 2.61858 0.00000 0.00000 -0.00000 -0.00000 2.61858 R5 1.83168 0.00000 0.00000 0.00000 0.00000 1.83168 R6 2.68140 0.00000 0.00000 0.00000 0.00000 2.68140 R7 2.57928 -0.00000 0.00000 0.00000 0.00000 2.57928 R8 2.50307 0.00000 0.00000 0.00000 0.00000 2.50307 R9 2.57742 -0.00000 0.00000 -0.00000 -0.00000 2.57742 R10 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R11 2.55467 0.00000 0.00000 0.00000 0.00000 2.55467 R12 2.73975 -0.00000 0.00000 -0.00000 -0.00000 2.73975 R13 2.54516 0.00000 0.00000 -0.00000 -0.00000 2.54516 R14 2.53667 0.00000 0.00000 0.00000 0.00000 2.53667 R15 2.19940 -0.00000 0.00000 -0.00000 -0.00000 2.19940 R16 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R17 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R18 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R19 2.05423 0.00000 0.00000 0.00000 0.00000 2.05423 R20 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 R21 2.96833 0.00000 0.00000 0.00000 0.00000 2.96833 R22 2.80823 0.00000 0.00000 0.00000 0.00000 2.80823 R23 2.64853 -0.00000 0.00000 -0.00000 -0.00000 2.64853 R24 2.64328 -0.00000 0.00000 -0.00000 -0.00000 2.64328 R25 2.62671 -0.00000 0.00000 -0.00000 -0.00000 2.62671 R26 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R27 2.64253 -0.00000 0.00000 -0.00000 -0.00000 2.64253 R28 2.62392 -0.00000 0.00000 -0.00000 -0.00000 2.62392 R29 2.05900 -0.00000 0.00000 -0.00000 -0.00000 2.05900 R30 2.59118 -0.00000 0.00000 -0.00000 -0.00000 2.59118 R31 2.61195 0.00000 0.00000 0.00000 0.00000 2.61195 R32 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R33 2.66233 0.00000 0.00000 -0.00000 -0.00000 2.66233 R34 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R35 2.78842 0.00000 0.00000 -0.00000 -0.00000 2.78842 R36 2.65561 0.00000 0.00000 0.00000 0.00000 2.65561 R37 2.65709 0.00000 0.00000 -0.00000 -0.00000 2.65709 R38 2.62458 0.00000 0.00000 0.00000 0.00000 2.62458 R39 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R40 2.65508 0.00000 0.00000 0.00000 0.00000 2.65508 R41 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 R42 2.65676 0.00000 0.00000 0.00000 0.00000 2.65676 R43 2.70760 0.00000 0.00000 0.00000 0.00000 2.70760 R44 2.62255 0.00000 0.00000 0.00000 0.00000 2.62255 R45 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R46 2.04696 -0.00000 0.00000 0.00000 0.00000 2.04696 A1 1.55060 0.00000 0.00000 -0.00000 -0.00000 1.55060 A2 1.90958 -0.00000 0.00000 -0.00000 -0.00000 1.90958 A3 1.78924 -0.00000 0.00000 -0.00000 -0.00000 1.78924 A4 1.78548 0.00000 0.00000 0.00000 0.00000 1.78548 A5 1.91153 -0.00000 0.00000 -0.00000 -0.00000 1.91153 A6 2.11329 0.00000 0.00000 0.00000 0.00000 2.11329 A7 2.25807 0.00000 0.00000 -0.00000 -0.00000 2.25807 A8 1.96370 0.00000 0.00000 -0.00000 -0.00000 1.96369 A9 2.01093 -0.00000 0.00000 -0.00000 -0.00000 2.01093 A10 2.15051 0.00000 0.00000 -0.00000 -0.00000 2.15051 A11 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A12 1.92760 -0.00000 0.00000 -0.00000 -0.00000 1.92760 A13 2.21428 0.00000 0.00000 -0.00000 -0.00000 2.21428 A14 2.14131 0.00000 0.00000 0.00000 0.00000 2.14131 A15 1.96616 0.00000 0.00000 0.00000 0.00000 1.96616 A16 1.87670 0.00000 0.00000 0.00000 0.00000 1.87670 A17 1.90434 0.00000 0.00000 -0.00000 -0.00000 1.90434 A18 1.91813 -0.00000 0.00000 -0.00000 -0.00000 1.91813 A19 1.88410 -0.00000 0.00000 -0.00000 -0.00000 1.88410 A20 1.91422 0.00000 0.00000 -0.00000 -0.00000 1.91422 A21 1.83070 -0.00000 0.00000 -0.00000 -0.00000 1.83070 A22 1.95395 0.00000 0.00000 -0.00000 -0.00000 1.95395 A23 1.95492 0.00000 0.00000 0.00000 0.00000 1.95492 A24 1.93595 0.00000 0.00000 0.00000 0.00000 1.93595 A25 1.92382 0.00000 0.00000 -0.00000 -0.00000 1.92382 A26 1.86581 -0.00000 0.00000 -0.00000 -0.00000 1.86581 A27 2.09742 0.00000 0.00000 0.00000 0.00000 2.09742 A28 2.12900 -0.00000 0.00000 -0.00000 -0.00000 2.12900 A29 2.05571 -0.00000 0.00000 0.00000 0.00000 2.05571 A30 2.07360 -0.00000 0.00000 0.00000 0.00000 2.07360 A31 2.13543 0.00000 0.00000 -0.00000 -0.00000 2.13543 A32 2.07303 0.00000 0.00000 0.00000 0.00000 2.07303 A33 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 A34 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A35 2.13224 0.00000 0.00000 -0.00000 -0.00000 2.13224 A36 2.07479 -0.00000 0.00000 -0.00000 -0.00000 2.07479 A37 2.06392 0.00000 0.00000 0.00000 0.00000 2.06392 A38 2.14344 0.00000 0.00000 0.00000 0.00000 2.14344 A39 2.07239 0.00000 0.00000 0.00000 0.00000 2.07239 A40 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 A41 2.08367 0.00000 0.00000 0.00000 0.00000 2.08367 A42 2.15481 -0.00000 0.00000 -0.00000 -0.00000 2.15481 A43 2.23723 0.00000 0.00000 0.00000 0.00000 2.23723 A44 2.03568 -0.00000 0.00000 -0.00000 -0.00000 2.03568 A45 2.01027 -0.00000 0.00000 -0.00000 -0.00000 2.01027 A46 1.96163 -0.00000 0.00000 0.00000 0.00000 1.96163 A47 2.19346 -0.00000 0.00000 -0.00000 -0.00000 2.19346 A48 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A49 1.95354 -0.00000 0.00000 -0.00000 -0.00000 1.95354 A50 2.09841 0.00000 0.00000 0.00000 0.00000 2.09841 A51 2.23121 0.00000 0.00000 -0.00000 -0.00000 2.23121 A52 1.99526 0.00000 0.00000 0.00000 0.00000 1.99526 A53 2.10044 -0.00000 0.00000 0.00000 0.00000 2.10044 A54 2.18746 0.00000 0.00000 -0.00000 -0.00000 2.18746 A55 2.12204 0.00000 0.00000 -0.00000 -0.00000 2.12204 A56 2.08332 -0.00000 0.00000 0.00000 0.00000 2.08332 A57 2.07782 0.00000 0.00000 0.00000 0.00000 2.07782 A58 2.10639 0.00000 0.00000 -0.00000 -0.00000 2.10639 A59 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A60 2.06845 -0.00000 0.00000 0.00000 0.00000 2.06845 A61 2.09066 -0.00000 0.00000 -0.00000 -0.00000 2.09066 A62 2.09814 0.00000 0.00000 0.00000 0.00000 2.09814 A63 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A64 2.09426 -0.00000 0.00000 0.00000 0.00000 2.09426 A65 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A66 2.09500 0.00000 0.00000 -0.00000 -0.00000 2.09500 A67 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A68 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A69 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A70 2.10707 0.00000 0.00000 -0.00000 -0.00000 2.10707 A71 2.08035 -0.00000 0.00000 0.00000 0.00000 2.08035 A72 2.09577 -0.00000 0.00000 0.00000 0.00000 2.09577 A73 3.14192 -0.00000 0.00000 0.00000 0.00000 3.14192 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00679 -0.00000 0.00000 -0.00000 -0.00000 -0.00679 D2 3.08630 -0.00000 0.00000 -0.00000 -0.00000 3.08630 D3 0.00167 0.00000 0.00000 -0.00000 -0.00000 0.00167 D4 3.13768 0.00000 0.00000 -0.00000 -0.00000 3.13768 D5 -2.91218 -0.00000 0.00000 -0.00000 -0.00000 -2.91218 D6 -0.81134 0.00000 0.00000 -0.00000 -0.00000 -0.81134 D7 1.28426 -0.00000 0.00000 -0.00000 -0.00000 1.28426 D8 0.00207 -0.00000 0.00000 -0.00000 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0.01025 D27 -3.08496 0.00000 0.00000 0.00000 0.00000 -3.08496 D28 -0.00914 -0.00000 0.00000 -0.00000 -0.00000 -0.00914 D29 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D30 1.13020 0.00000 0.00000 -0.00000 -0.00000 1.13020 D31 -0.98254 -0.00000 0.00000 -0.00000 -0.00000 -0.98254 D32 -3.04556 -0.00000 0.00000 -0.00000 -0.00000 -3.04556 D33 -3.06074 0.00000 0.00000 -0.00000 -0.00000 -3.06074 D34 1.10970 -0.00000 0.00000 -0.00000 -0.00000 1.10970 D35 -0.95332 0.00000 0.00000 -0.00000 -0.00000 -0.95332 D36 -0.97360 -0.00000 0.00000 -0.00000 -0.00000 -0.97360 D37 -3.08634 -0.00000 0.00000 -0.00000 -0.00000 -3.08634 D38 1.13383 -0.00000 0.00000 -0.00000 -0.00000 1.13382 D39 -0.03748 -0.00000 0.00000 0.00000 0.00000 -0.03748 D40 -3.12851 0.00000 0.00000 0.00000 0.00000 -3.12851 D41 2.00090 -0.00000 0.00000 0.00000 0.00000 2.00090 D42 -1.09013 0.00000 0.00000 0.00000 0.00000 -1.09013 D43 -2.18439 0.00000 0.00000 0.00000 0.00000 -2.18439 D44 1.00776 0.00000 0.00000 0.00000 0.00000 1.00776 D45 0.12718 -0.00000 0.00000 0.00000 0.00000 0.12718 D46 -3.01586 0.00000 0.00000 0.00000 0.00000 -3.01586 D47 -1.90405 0.00000 0.00000 0.00000 0.00000 -1.90405 D48 1.23609 0.00000 0.00000 0.00000 0.00000 1.23609 D49 2.27349 -0.00000 0.00000 0.00000 0.00000 2.27349 D50 -0.86955 -0.00000 0.00000 0.00000 0.00000 -0.86955 D51 -3.11218 0.00000 0.00000 0.00000 0.00000 -3.11218 D52 -0.02225 -0.00000 0.00000 0.00000 0.00000 -0.02225 D53 -0.01907 0.00000 0.00000 -0.00000 -0.00000 -0.01907 D54 3.07087 -0.00000 0.00000 -0.00000 -0.00000 3.07087 D55 0.04817 0.00000 0.00000 0.00000 0.00000 0.04817 D56 -3.13248 -0.00000 0.00000 -0.00000 -0.00000 -3.13248 D57 -3.04401 0.00000 0.00000 0.00000 0.00000 -3.04401 D58 0.05852 -0.00000 0.00000 0.00000 0.00000 0.05852 D59 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D60 -0.04575 -0.00000 0.00000 -0.00000 -0.00000 -0.04575 D61 0.05075 0.00000 0.00000 0.00000 0.00000 0.05075 D62 -3.13756 -0.00000 0.00000 -0.00000 -0.00000 -3.13756 D63 -3.11544 -0.00000 0.00000 0.00000 0.00000 -3.11544 D64 0.07357 -0.00000 0.00000 0.00000 0.00000 0.07357 D65 0.07352 0.00000 0.00000 0.00000 0.00000 0.07352 D66 -3.02065 0.00000 0.00000 0.00000 0.00000 -3.02065 D67 -0.03438 -0.00000 0.00000 -0.00000 -0.00000 -0.03438 D68 3.05751 -0.00000 0.00000 -0.00000 -0.00000 3.05751 D69 3.07036 -0.00000 0.00000 -0.00000 -0.00000 3.07036 D70 -0.03133 0.00000 0.00000 0.00000 0.00000 -0.03133 D71 0.06494 0.00000 0.00000 -0.00000 -0.00000 0.06493 D72 -3.12947 0.00000 0.00000 -0.00000 -0.00000 -3.12947 D73 -3.07522 0.00000 0.00000 -0.00000 -0.00000 -3.07522 D74 0.01356 0.00000 0.00000 -0.00000 -0.00000 0.01356 D75 0.00380 -0.00000 0.00000 0.00000 0.00000 0.00380 D76 3.13674 -0.00000 0.00000 -0.00000 -0.00000 3.13674 D77 -3.13168 0.00000 0.00000 0.00000 0.00000 -3.13168 D78 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D79 -3.09314 0.00000 0.00000 0.00001 0.00001 -3.09313 D80 0.04861 0.00000 0.00000 0.00001 0.00001 0.04862 D81 0.05759 0.00000 0.00000 0.00001 0.00001 0.05760 D82 -3.08385 0.00000 0.00000 0.00001 0.00001 -3.08383 D83 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13942 D84 0.00629 -0.00000 0.00000 0.00000 0.00000 0.00630 D85 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00201 D86 -3.13545 -0.00000 0.00000 0.00000 0.00000 -3.13545 D87 3.13957 -0.00000 0.00000 -0.00000 -0.00000 3.13957 D88 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D89 -0.00187 -0.00000 0.00000 -0.00000 -0.00000 -0.00187 D90 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D91 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D92 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D93 3.13690 0.00000 0.00000 -0.00000 -0.00000 3.13690 D94 -0.00335 -0.00000 0.00000 -0.00000 -0.00000 -0.00335 D95 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D96 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D97 3.13939 0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D99 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D100 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.14073 -0.00000 0.00000 0.00000 0.00000 -3.14073 D106 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.863940D-13 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7891 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6936 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3575 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3857 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9693 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4189 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3649 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3246 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3639 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3241 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3519 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4498 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3468 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3423 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1639 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0815 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0797 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5599 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0871 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0921 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5708 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4861 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4015 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3988 -DE/DX = 0.0 ! ! R25 R(16,17) 1.39 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0826 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3984 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3885 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0896 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3712 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3822 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0841 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4088 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0808 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4756 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4053 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4061 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3889 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0839 -DE/DX = 0.0 ! ! R40 R(27,28) 1.405 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0839 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4059 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4328 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3878 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0841 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0832 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.8429 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.4107 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.5158 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.3004 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.5224 -DE/DX = 0.0 ! ! A6 A(7,8,13) 121.0828 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.3779 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.5114 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.2176 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2149 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5661 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.4432 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.8689 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.6878 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.6528 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.527 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.1104 -DE/DX = 0.0 ! ! A18 A(14,13,42) 109.9006 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.9511 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.677 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.8915 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.9531 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.0087 -DE/DX = 0.0 ! ! A24 A(13,14,15) 110.9216 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.2269 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.9028 -DE/DX = 0.0 ! ! A27 A(14,15,16) 120.173 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.9826 -DE/DX = 0.0 ! ! A29 A(16,15,20) 117.7837 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.8083 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.3514 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.7757 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.1559 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.6222 -DE/DX = 0.0 ! ! A35 A(16,17,18) 122.1682 -DE/DX = 0.0 ! ! A36 A(17,18,19) 118.8767 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.254 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.8102 -DE/DX = 0.0 ! ! A39 A(18,19,20) 118.7391 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.1161 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.3853 -DE/DX = 0.0 ! ! A42 A(15,20,19) 123.4613 -DE/DX = 0.0 ! ! A43 A(14,21,22) 128.1838 -DE/DX = 0.0 ! ! A44 A(14,21,36) 116.636 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.1802 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.393 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.6761 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.8713 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.9298 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.2303 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.8391 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.32 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.3461 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.332 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.5839 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.3655 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.0506 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.6871 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.7991 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.5134 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.786 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.2145 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.9995 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.9921 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.9732 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.0346 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.758 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.9578 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.2841 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.726 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.1953 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.0786 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.0188 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9881 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.389 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.8321 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.0957 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7757 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -166.8559 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -46.4865 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 73.5824 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1184 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.6918 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.2304 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.7821 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.1824 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -178.8178 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.0388 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.5423 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.2737 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.7381 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 178.7618 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -1.2501 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 102.4933 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -18.7454 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -137.6355 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -75.8427 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 162.9185 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 44.0284 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.5871 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.7549 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.5239 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.9449 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 64.7557 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -56.2954 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -174.4979 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -175.3675 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 63.5813 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -54.6212 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -55.7829 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.8341 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 64.9634 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.1475 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.2503 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 114.6431 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.4598 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -125.1565 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.7406 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 7.2871 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -172.7963 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -109.094 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 70.8226 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 130.2616 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -49.8218 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -178.315 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.2747 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.0925 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.9478 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 2.76 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.4779 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -174.4091 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 3.353 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.945 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.6212 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 2.9075 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.7688 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.5018 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 4.2153 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.2126 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -173.0704 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -1.9701 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 175.1822 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 175.9187 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -1.7952 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 3.7205 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -179.3052 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.1972 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.7771 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.218 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.722 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.432 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.072 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -177.2234 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 2.7856 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.3003 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.6907 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8758 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.3607 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1153 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.6483 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8842 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0508 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.107 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9579 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0379 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9607 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.731 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.1918 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0493 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.971 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8737 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.106 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0574 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9702 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9629 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) 0.0095 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0215 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.956 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9508 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0163 -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 0.532850D+01 0.135437D+02 0.451769D+02 x 0.154068D+00 0.391602D+00 0.130624D+01 y -0.417738D+01 -0.106178D+02 -0.354173D+02 z 0.330435D+01 0.839881D+01 0.280154D+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 0.645097D+03 0.955935D+02 0.106362D+03 aniso 0.993951D+03 0.147288D+03 0.163880D+03 xx 0.226389D+03 0.335474D+02 0.373266D+02 yx -0.662531D+02 -0.981770D+01 -0.109237D+02 yy 0.534049D+03 0.791379D+02 0.880528D+02 zx 0.200545D+02 0.297177D+01 0.330654D+01 zy -0.300628D+03 -0.445485D+02 -0.495669D+02 zz 0.117485D+04 0.174095D+03 0.193707D+03 ---------------------------------------------------------------------- Dipole orientation: 16 3.83031419 17.76492087 1.27501013 9 -0.53983401 10.75326492 -9.45097554 9 5.48821802 19.13272811 -9.27828605 8 4.92785027 14.44551924 -2.75218963 1 3.13411011 14.12484539 -2.56588291 7 9.99671673 9.70479848 -6.72283948 7 9.44565319 13.41229099 -8.81190621 7 8.98410637 13.71093944 -6.29379922 7 3.22712857 22.07355657 -1.07787803 7 -0.72949841 34.43518436 5.18745025 6 10.04246019 10.98681792 -8.96047766 6 9.31761608 11.48018073 -5.09428718 6 8.20316521 16.13189801 -5.27628155 6 5.31367289 16.24387974 -4.70333214 6 3.72653281 15.60674874 -7.12945192 6 2.23182475 13.42165686 -7.20649078 6 0.90172481 12.87478299 -9.40453388 6 0.92633066 14.48336159 -11.50091884 6 2.45680987 16.61397595 -11.44539333 6 3.83118186 17.10528862 -9.30438517 6 4.58166426 18.83512927 -3.90599006 6 3.87222879 19.65320347 -1.52907488 6 2.95849623 20.36049586 2.93193057 6 2.72788371 22.50518686 1.37143753 6 1.98889754 25.05284638 2.23086621 6 1.56089719 25.58530834 4.79709722 6 0.86177908 27.99519638 5.56657766 6 0.57950716 29.92499672 3.76500753 6 1.00642833 29.41364083 1.19311792 6 1.70402679 26.99898966 0.44438156 6 -0.14259860 32.41357188 4.55028968 1 10.53960537 10.11446416 -10.74056525 1 9.04816959 11.25897475 -3.08394013 1 2.14545251 12.09889803 -5.64825314 1 -0.32654543 14.05039426 -13.07645967 1 4.60216856 20.28237451 -5.35578264 1 2.64013315 20.23606553 4.94558892 1 1.77554163 24.12825476 6.22047258 1 0.53644688 28.39015616 7.54999838 1 0.78920849 30.90372270 -0.19601376 1 2.03409742 26.59379248 -1.53473378 1 8.69888509 17.57150090 -6.65528763 1 9.21544268 16.48160776 -3.51215016 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.532850D+01 0.135437D+02 0.451769D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.532850D+01 0.135437D+02 0.451769D+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 0.645097D+03 0.955935D+02 0.106362D+03 aniso 0.993951D+03 0.147288D+03 0.163880D+03 xx 0.224474D+03 0.332636D+02 0.370107D+02 yx -0.421359D+02 -0.624390D+01 -0.694727D+01 yy 0.634570D+03 0.940336D+02 0.104626D+03 zx 0.344961D+02 0.511180D+01 0.568764D+01 zy 0.380638D+03 0.564047D+02 0.627587D+02 zz 0.107625D+04 0.159483D+03 0.177449D+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,2.1769066906,5.3339464 453,7.7297207046\F,-0.3505105509,7.4485144226,1.3679354519\F,2.9024338 733,10.1735720811,4.8086608478\O,2.6712029507,5.9225977612,5.014292536 7\H,1.7229627295,5.7267073027,4.969841582\N,5.2562942989,6.0503880397, 1.6670118447\N,4.9603202625,8.1306268656,2.5279851235\N,4.7569460185,7 .180637423,3.4852785014\N,1.8537792239,7.7206814052,8.7543058028\N,-0. 0515098056,9.1520954836,15.9991793888\C,5.2557428343,7.4000831397,1.46 38714026\C,4.9351777272,5.9528308382,2.9483554032\C,4.3773961282,7.547 8456715,4.8354875756\C,2.8587272517,7.3255376537,5.1141725842\C,1.9774 438862,8.1110293567,4.077989395\C,1.1695297169,7.4142728694,3.16907521 23\C,0.4283539139,8.1366913447,2.2412480429\C,0.4212017474,9.534881758 8,2.2202600174\C,1.2473029135,10.2229360195,3.0989666743\C,2.010610344 7,9.5062587689,3.9843500159\C,2.5029499672,7.8403785327,6.462027382\C, 2.1701518254,7.1177234146,7.5922685561\C,1.7603677882,5.4925696628,9.3 635858601\C,1.6303983569,6.8426267845,9.7447701989\C,1.2715578552,7.31 73425932,11.0950222386\C,1.0883939283,6.4244282864,12.1645940287\C,0.7 48243499,6.8915067305,13.4275632834\C,0.5856715477,8.2706176146,13.641 2777302\C,0.7683343735,9.1728033138,12.578621573\C,1.1079631868,8.6955 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Elapsed time: 0 days 0 hours 40 minutes 24.1 seconds. File lengths (MBytes): RWF= 1457 Int= 0 D2E= 0 Chk= 37 Scr= 1 Normal termination of Gaussian 16 at Tue Mar 28 11:59:46 2023.