Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_B3LYP_opt_IR.com Output=isavuconazole_2113413_B3LYP_opt_IR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-27447.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= 27449. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 25-Jul-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) nosymm opt=(vtight, maxcycles=200) freq int=ultrafi ne EmpiricalDispersion=GD3 IOp(3/174=1000000) IOp(3/175=1703000) IOp(3 /176=1261000) ---------------------------------------------------------------------- 1/6=200,7=1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5,75=-5,124=31,174=1000000,175=1703000,176=1261000/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/6=200,7=1,18=20,19=15,26=4/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5,75=-5,124=31,174=1000000,175=1703000,176=1261000/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/6=200,7=1,18=20,19=15,26=4/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 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=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 200 maximum allowed number of steps= 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2786.7111029515 Hartrees. 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. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 2 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 5 forward-backward iterations EnCoef did 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1754.77210271 A.U. after 22 cycles NFock= 22 Conv=0.72D-08 -V/T= 2.0077 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.95955 -24.71384 -24.71350 -19.20456 -14.42683 Alpha occ. eigenvalues -- -14.37347 -14.35789 -14.34578 -14.32482 -10.30940 Alpha occ. eigenvalues -- -10.29615 -10.28637 -10.28114 -10.27509 -10.26885 Alpha occ. eigenvalues -- -10.25998 -10.25488 -10.25482 -10.25141 -10.24314 Alpha occ. eigenvalues -- -10.23821 -10.23743 -10.23439 -10.23221 -10.23203 Alpha occ. eigenvalues -- -10.23184 -10.22442 -10.21468 -10.21035 -10.20045 Alpha occ. eigenvalues -- -8.01977 -5.98351 -5.97993 -5.97732 -1.22492 Alpha occ. eigenvalues -- -1.21948 -1.08516 -1.07462 -1.00334 -0.91767 Alpha occ. eigenvalues -- -0.90940 -0.89446 -0.88051 -0.85156 -0.84169 Alpha occ. eigenvalues -- -0.83946 -0.81400 -0.78559 -0.78177 -0.75890 Alpha occ. eigenvalues -- -0.75119 -0.72620 -0.67943 -0.67077 -0.64534 Alpha occ. eigenvalues -- -0.63605 -0.62310 -0.61855 -0.61000 -0.59736 Alpha occ. eigenvalues -- -0.58638 -0.57936 -0.55909 -0.55137 -0.54151 Alpha occ. eigenvalues -- -0.53271 -0.52446 -0.51357 -0.50787 -0.49918 Alpha occ. eigenvalues -- -0.48872 -0.47555 -0.47184 -0.46887 -0.46308 Alpha occ. eigenvalues -- -0.45825 -0.45680 -0.45099 -0.44366 -0.44020 Alpha occ. eigenvalues -- -0.43578 -0.43229 -0.42849 -0.42139 -0.41691 Alpha occ. eigenvalues -- -0.41272 -0.39746 -0.39572 -0.38429 -0.38270 Alpha occ. eigenvalues -- -0.37286 -0.36699 -0.36670 -0.35706 -0.33986 Alpha occ. eigenvalues -- -0.33420 -0.33014 -0.32682 -0.32090 -0.31290 Alpha occ. eigenvalues -- -0.29069 -0.28975 -0.27568 -0.27235 -0.26552 Alpha occ. eigenvalues -- -0.26348 -0.24464 -0.19669 Alpha virt. eigenvalues -- -0.16517 -0.08420 -0.03904 -0.02865 -0.01276 Alpha virt. eigenvalues -- -0.01075 -0.00063 0.00314 0.02507 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0.58093 0.58469 Alpha virt. eigenvalues -- 0.58523 0.59391 0.60348 0.60493 0.60925 Alpha virt. eigenvalues -- 0.61994 0.62330 0.63143 0.63793 0.64449 Alpha virt. eigenvalues -- 0.64638 0.64992 0.65409 0.66067 0.66375 Alpha virt. eigenvalues -- 0.68483 0.68702 0.69225 0.69927 0.70445 Alpha virt. eigenvalues -- 0.70916 0.71028 0.72045 0.73002 0.73816 Alpha virt. eigenvalues -- 0.74436 0.74927 0.75487 0.75890 0.76480 Alpha virt. eigenvalues -- 0.76974 0.77253 0.77717 0.78554 0.79487 Alpha virt. eigenvalues -- 0.79714 0.80406 0.80850 0.81892 0.82167 Alpha virt. eigenvalues -- 0.82621 0.83248 0.83445 0.83765 0.84716 Alpha virt. eigenvalues -- 0.85030 0.85917 0.86277 0.86829 0.86874 Alpha virt. eigenvalues -- 0.87946 0.88084 0.88586 0.89311 0.90701 Alpha virt. eigenvalues -- 0.91045 0.92158 0.92524 0.93338 0.93803 Alpha virt. eigenvalues -- 0.95068 0.95947 0.96963 0.97517 0.98876 Alpha virt. eigenvalues -- 0.99148 1.00563 1.01902 1.03410 1.04103 Alpha virt. eigenvalues -- 1.05844 1.08287 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0.000000 0.000000 0.000000 -0.000014 -0.000009 0.019007 4 O 0.000000 0.000000 0.004432 0.008712 -0.000000 0.002919 5 H 0.000000 0.000000 -0.000164 0.001229 -0.000000 -0.000043 6 N 0.000000 -0.044698 -0.033031 0.000008 0.000000 -0.000000 7 N 0.000000 -0.052027 0.003512 -0.000047 -0.000000 -0.000007 8 N 0.000000 0.005868 -0.047216 0.000143 -0.000000 0.000024 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000005 10 N 0.872234 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.398335 0.005795 -0.000008 0.000000 -0.000000 12 C 0.000000 0.006252 0.385285 0.000655 -0.000000 -0.000005 13 C 0.000000 -0.000147 0.002070 -0.000665 0.000000 -0.001013 14 C -0.000000 0.000002 -0.000225 -0.010613 0.000010 -0.027939 15 C -0.000000 0.000002 0.000097 -0.048220 0.000537 -0.009509 16 C 0.000000 0.000004 0.000037 0.349094 0.005727 -0.000244 17 C 0.000000 0.000001 -0.000000 -0.020113 -0.042356 0.000012 18 C -0.000000 0.000000 0.000000 0.006851 0.358267 -0.000019 19 C -0.000000 0.000000 0.000000 0.000025 -0.034541 0.000167 20 C 0.000000 -0.000001 -0.000004 0.004214 0.003067 0.000355 21 C -0.000000 -0.000000 0.000031 0.000571 0.000002 0.344861 22 C 0.000000 -0.000000 0.000000 -0.000007 -0.000000 -0.027777 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000047 24 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000405 25 C 0.001141 0.000000 0.000000 -0.000000 0.000000 -0.000011 26 C 0.005449 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.041819 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.212732 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041972 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004950 -0.000000 -0.000000 0.000000 -0.000000 -0.000009 31 C 4.760774 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.569693 -0.000147 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000147 0.546272 0.000071 0.000000 -0.000001 34 H -0.000000 0.000000 0.000071 0.602774 -0.000149 -0.000030 35 H 0.000000 0.000000 0.000000 -0.000149 0.590850 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000030 0.000000 0.525630 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000239 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.006522 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.006766 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000197 -0.000000 -0.000000 0.000000 -0.000000 0.000091 42 H 0.000000 -0.000024 -0.000113 -0.000002 -0.000000 0.000762 43 H 0.000000 0.000007 0.001375 -0.000010 -0.000000 0.000071 37 38 39 40 41 42 1 S -0.030213 0.000005 -0.000000 -0.000000 0.000118 -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 0.013134 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002949 5 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000229 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000165 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.005431 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.026219 9 N 0.004721 -0.000016 0.000001 -0.000003 0.017338 0.000004 10 N 0.000000 -0.000001 0.000598 0.000550 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000135 12 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.004203 13 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.363657 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.028142 15 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.006762 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000071 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000013 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 0.000089 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001320 21 C -0.000096 0.000000 0.000000 -0.000000 -0.000045 -0.000370 22 C 0.002395 -0.000004 -0.000000 0.000000 -0.000357 0.000068 23 C 0.350025 0.005060 0.000006 0.000001 0.000603 0.000000 24 C -0.005557 -0.013154 -0.000184 -0.000182 -0.013054 0.000000 25 C -0.006401 -0.037207 0.003074 0.003146 -0.037554 -0.000000 26 C 0.002707 0.360774 -0.033519 0.000624 0.005144 0.000000 27 C 0.000093 -0.036455 0.370856 0.004684 0.000528 -0.000000 28 C 0.000000 0.003796 -0.038861 -0.040374 0.003692 0.000000 29 C 0.000003 0.000576 0.004633 0.372339 -0.037960 0.000000 30 C -0.000251 0.005511 0.000640 -0.032778 0.370006 0.000000 31 C 0.000000 -0.000239 -0.006522 -0.006766 -0.000197 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000024 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000113 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000002 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000091 0.000762 37 H 0.526728 0.002630 -0.000002 0.000000 -0.000011 0.000000 38 H 0.002630 0.620969 -0.005423 0.000017 -0.000155 0.000000 39 H -0.000002 -0.005423 0.584253 -0.000156 0.000015 0.000000 40 H 0.000000 0.000017 -0.000156 0.580623 -0.004897 0.000000 41 H -0.000011 -0.000155 0.000015 -0.004897 0.564075 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.528709 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.022006 43 1 S 0.001162 2 F -0.000000 3 F 0.000130 4 O -0.001759 5 H -0.000326 6 N 0.000113 7 N 0.002794 8 N -0.037492 9 N -0.000032 10 N 0.000000 11 C -0.000233 12 C -0.000722 13 C 0.372768 14 C -0.040984 15 C 0.005908 16 C 0.000019 17 C -0.000000 18 C 0.000000 19 C -0.000001 20 C 0.000010 21 C -0.001865 22 C 0.001320 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 0.000007 33 H 0.001375 34 H -0.000010 35 H -0.000000 36 H 0.000071 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.022006 43 H 0.582005 Mulliken charges: 1 1 S 0.305791 2 F -0.290399 3 F -0.300204 4 O -0.557869 5 H 0.320569 6 N -0.456063 7 N -0.268322 8 N -0.274211 9 N -0.485778 10 N -0.470491 11 C 0.221074 12 C 0.285717 13 C -0.022928 14 C 0.187370 15 C 0.025373 16 C -0.194900 17 C 0.359079 18 C -0.164843 19 C -0.095654 20 C 0.314772 21 C -0.095087 22 C 0.084135 23 C -0.326805 24 C 0.291334 25 C 0.095478 26 C -0.125028 27 C -0.088236 28 C 0.112043 29 C -0.083135 30 C -0.108646 31 C 0.240233 32 H 0.116879 33 H 0.131884 34 H 0.106429 35 H 0.118865 36 H 0.167103 37 H 0.153229 38 H 0.093315 39 H 0.120592 40 H 0.123172 41 H 0.132619 42 H 0.163792 43 H 0.137752 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.305791 2 F -0.290399 3 F -0.300204 4 O -0.237299 6 N -0.456063 7 N -0.268322 8 N -0.274211 9 N -0.485778 10 N -0.470491 11 C 0.337953 12 C 0.417600 13 C 0.278616 14 C 0.187370 15 C 0.025373 16 C -0.088471 17 C 0.359079 18 C -0.045978 19 C -0.095654 20 C 0.314772 21 C 0.072016 22 C 0.084135 23 C -0.173576 24 C 0.291334 25 C 0.095478 26 C -0.031713 27 C 0.032356 28 C 0.112043 29 C 0.040037 30 C 0.023973 31 C 0.240233 Electronic spatial extent (au): = 102072.8526 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4396 Y= -4.8407 Z= 1.9583 Tot= 5.2403 Quadrupole moment (field-independent basis, Debye-Ang): XX= -184.6683 YY= -246.3691 ZZ= -217.3226 XY= -7.5869 XZ= 22.6918 YZ= -40.4658 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 31.4517 YY= -30.2491 ZZ= -1.2026 XY= -7.5869 XZ= 22.6918 YZ= -40.4658 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1160.3920 YYY= -4811.8376 ZZZ= -5260.8599 XYY= -475.3207 XXY= -1393.5579 XXZ= -1192.8412 XZZ= -91.5514 YZZ= -2315.4338 YYZ= -1875.2582 XYZ= 121.1447 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7878.5639 YYYY= -71550.1100 ZZZZ= -107425.7375 XXXY= -8340.4897 XXXZ= -5593.3648 YYYX= -9400.1683 YYYZ= -35202.0430 ZZZX= -2514.7938 ZZZY= -49529.8201 XXYY= -12250.5297 XXZZ= -12803.1130 YYZZ= -34101.8356 XXYZ= -9204.1016 YYXZ= -1256.4839 ZZXY= -866.0128 N-N= 2.786711102952D+03 E-N=-9.679942956636D+03 KE= 1.741320305243D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000170625 -0.000571313 0.000087764 2 9 0.000069052 -0.000003625 0.000066234 3 9 0.000710027 -0.000691841 0.000319879 4 8 -0.002739867 -0.000329021 -0.000936791 5 1 0.003630903 0.000387483 0.000164440 6 7 -0.000264459 -0.000013552 0.000200450 7 7 -0.000967367 0.000486358 0.000788092 8 7 -0.000607575 0.000511429 -0.000070034 9 7 0.000047096 0.000298504 -0.000133476 10 7 0.000069294 -0.000097347 -0.000250092 11 6 0.000093532 0.000955536 -0.001353257 12 6 -0.000741497 -0.001643520 0.001318637 13 6 0.000270474 0.000247863 0.000317015 14 6 -0.000055219 -0.000700486 -0.000014080 15 6 0.000129330 -0.000128819 -0.000285276 16 6 0.000792685 -0.000507075 0.000159144 17 6 0.000239250 -0.000273087 0.000099200 18 6 -0.000130505 0.000646614 -0.000197583 19 6 0.000023397 -0.000135897 -0.000093367 20 6 0.000571811 -0.000146101 -0.000056297 21 6 0.000025082 0.000876182 0.000029560 22 6 0.000187954 0.000349338 -0.000992102 23 6 -0.000018341 -0.000621410 0.000130742 24 6 -0.000110375 0.000410808 0.000413177 25 6 0.000028885 -0.000147049 -0.000150606 26 6 0.000064888 -0.000489252 -0.000076695 27 6 -0.000044422 -0.000345067 0.000284766 28 6 0.000079985 -0.000106869 -0.000294803 29 6 -0.000036206 0.000392817 0.000030794 30 6 -0.000016836 0.000334221 -0.000098517 31 6 0.000008404 -0.000010232 -0.000030336 32 1 -0.000125791 -0.000060143 0.000342979 33 1 -0.000412762 0.000655561 0.000346524 34 1 0.000160067 0.000530165 -0.000055455 35 1 0.000217075 -0.000469932 0.000199492 36 1 0.000188249 -0.000312033 -0.000104259 37 1 -0.000012273 0.000406841 -0.000022495 38 1 -0.000058138 0.000468190 0.000150472 39 1 0.000048004 0.000211807 -0.000275261 40 1 0.000049777 -0.000346090 -0.000086195 41 1 -0.000046987 -0.000140402 0.000229302 42 1 -0.000769803 0.000067363 0.000064753 43 1 -0.000717421 0.000053082 -0.000166438 ------------------------------------------------------------------- Cartesian Forces: Max 0.003630903 RMS 0.000581225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007016990 RMS 0.000878776 Search for a local minimum. Step number 1 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00995 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=-1.27782937D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09265681 RMS(Int)= 0.00132154 Iteration 2 RMS(Cart)= 0.00313630 RMS(Int)= 0.00006596 Iteration 3 RMS(Cart)= 0.00000256 RMS(Int)= 0.00006595 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.39466 0.00060 0.00000 0.00226 0.00226 3.39692 R2 3.23247 0.00004 0.00000 0.00013 0.00013 3.23260 R3 2.54876 -0.00008 0.00000 -0.00014 -0.00014 2.54862 R4 2.58643 0.00030 0.00000 0.00058 0.00058 2.58702 R5 1.83702 -0.00364 0.00000 -0.00687 -0.00687 1.83016 R6 2.69158 -0.00013 0.00000 -0.00031 -0.00031 2.69127 R7 2.57972 0.00113 0.00000 0.00235 0.00229 2.58201 R8 2.49462 0.00046 0.00000 0.00077 0.00076 2.49539 R9 2.57790 -0.00022 0.00000 -0.00055 -0.00051 2.57739 R10 2.50041 0.00038 0.00000 0.00068 0.00065 2.50106 R11 2.56245 -0.00071 0.00000 -0.00147 -0.00141 2.56104 R12 2.73351 -0.00245 0.00000 -0.00631 -0.00631 2.72719 R13 2.53464 -0.00010 0.00000 -0.00018 -0.00018 2.53446 R14 2.55185 -0.00003 0.00000 -0.00006 -0.00006 2.55179 R15 2.19851 -0.00028 0.00000 -0.00022 -0.00022 2.19829 R16 2.04391 -0.00035 0.00000 -0.00098 -0.00098 2.04293 R17 2.04180 -0.00033 0.00000 -0.00091 -0.00091 2.04089 R18 2.94313 -0.00431 0.00000 -0.01586 -0.01586 2.92727 R19 2.05653 -0.00011 0.00000 -0.00032 -0.00032 2.05621 R20 2.06773 -0.00051 0.00000 -0.00148 -0.00148 2.06625 R21 2.98072 -0.00226 0.00000 -0.00885 -0.00885 2.97187 R22 2.80193 -0.00101 0.00000 -0.00293 -0.00293 2.79899 R23 2.64879 -0.00112 0.00000 -0.00251 -0.00248 2.64631 R24 2.64386 -0.00117 0.00000 -0.00259 -0.00256 2.64130 R25 2.62879 -0.00037 0.00000 -0.00077 -0.00077 2.62802 R26 2.04673 -0.00053 0.00000 -0.00147 -0.00147 2.04526 R27 2.64931 0.00040 0.00000 0.00092 0.00088 2.65019 R28 2.59689 0.00021 0.00000 0.00046 0.00043 2.59732 R29 2.05678 -0.00048 0.00000 -0.00137 -0.00137 2.05541 R30 2.57961 -0.00002 0.00000 -0.00004 -0.00004 2.57957 R31 2.62325 -0.00098 0.00000 -0.00206 -0.00206 2.62119 R32 2.04842 -0.00032 0.00000 -0.00091 -0.00091 2.04751 R33 2.64031 0.00016 0.00000 0.00036 0.00036 2.64067 R34 2.04286 -0.00034 0.00000 -0.00095 -0.00095 2.04191 R35 2.78982 -0.00064 0.00000 -0.00183 -0.00183 2.78799 R36 2.65508 -0.00006 0.00000 -0.00013 -0.00013 2.65495 R37 2.65602 0.00004 0.00000 0.00009 0.00009 2.65612 R38 2.62435 -0.00035 0.00000 -0.00074 -0.00074 2.62360 R39 2.05121 -0.00049 0.00000 -0.00137 -0.00137 2.04984 R40 2.65513 -0.00010 0.00000 -0.00023 -0.00023 2.65491 R41 2.05031 -0.00035 0.00000 -0.00099 -0.00099 2.04932 R42 2.65548 -0.00011 0.00000 -0.00025 -0.00025 2.65523 R43 2.70837 -0.00031 0.00000 -0.00076 -0.00076 2.70761 R44 2.62409 -0.00036 0.00000 -0.00074 -0.00074 2.62335 R45 2.05053 -0.00036 0.00000 -0.00101 -0.00101 2.04952 R46 2.04827 -0.00027 0.00000 -0.00076 -0.00076 2.04751 A1 1.54789 -0.00015 0.00000 -0.00056 -0.00056 1.54733 A2 1.89215 0.00045 0.00000 0.00279 0.00279 1.89494 A3 1.78737 0.00043 0.00000 0.00255 0.00254 1.78991 A4 1.78223 -0.00046 0.00000 -0.00181 -0.00172 1.78051 A5 1.90994 0.00141 0.00000 0.00485 0.00470 1.91464 A6 2.10594 0.00004 0.00000 0.00001 -0.00034 2.10560 A7 2.26689 -0.00147 0.00000 -0.00604 -0.00639 2.26050 A8 1.96773 -0.00017 0.00000 -0.00069 -0.00069 1.96704 A9 2.01585 -0.00047 0.00000 -0.00148 -0.00151 2.01434 A10 2.14728 0.00034 0.00000 0.00141 0.00142 2.14870 A11 2.12003 0.00013 0.00000 0.00011 0.00012 2.12015 A12 1.92937 -0.00091 0.00000 -0.00415 -0.00409 1.92528 A13 2.21163 0.00118 0.00000 0.00658 0.00650 2.21813 A14 2.14218 -0.00028 0.00000 -0.00248 -0.00256 2.13962 A15 1.97658 -0.00702 0.00000 -0.03493 -0.03499 1.94159 A16 1.87219 0.00221 0.00000 0.00570 0.00544 1.87763 A17 1.90807 0.00256 0.00000 0.01438 0.01436 1.92242 A18 1.91521 0.00131 0.00000 0.00001 -0.00011 1.91510 A19 1.87827 0.00159 0.00000 0.00653 0.00662 1.88489 A20 1.91326 -0.00057 0.00000 0.00938 0.00927 1.92253 A21 1.82967 0.00014 0.00000 -0.00249 -0.00255 1.82711 A22 1.94179 0.00079 0.00000 0.00503 0.00482 1.94661 A23 1.94953 0.00006 0.00000 0.01249 0.01243 1.96195 A24 1.93193 -0.00305 0.00000 -0.02703 -0.02703 1.90491 A25 1.94615 0.00084 0.00000 0.00340 0.00340 1.94955 A26 1.86633 0.00113 0.00000 0.00787 0.00779 1.87412 A27 2.09704 0.00078 0.00000 0.00251 0.00215 2.09919 A28 2.11632 -0.00198 0.00000 -0.00848 -0.00882 2.10750 A29 2.06837 0.00116 0.00000 0.00368 0.00348 2.07184 A30 2.08668 -0.00057 0.00000 -0.00266 -0.00260 2.08408 A31 2.12902 0.00025 0.00000 0.00098 0.00095 2.12997 A32 2.06507 0.00032 0.00000 0.00138 0.00134 2.06640 A33 2.06948 -0.00007 0.00000 -0.00032 -0.00032 2.06916 A34 2.08912 0.00007 0.00000 0.00027 0.00028 2.08940 A35 2.12267 0.00000 0.00000 0.00020 0.00019 2.12286 A36 2.03949 0.00009 0.00000 0.00071 0.00066 2.04014 A37 2.08319 -0.00032 0.00000 -0.00187 -0.00186 2.08133 A38 2.15802 0.00024 0.00000 0.00165 0.00167 2.15968 A39 2.14886 -0.00050 0.00000 -0.00189 -0.00189 2.14697 A40 2.07200 -0.00113 0.00000 -0.00460 -0.00466 2.06734 A41 2.11403 0.00131 0.00000 0.00508 0.00502 2.11905 A42 2.09611 -0.00019 0.00000 -0.00103 -0.00098 2.09513 A43 2.23966 -0.00036 0.00000 -0.00160 -0.00161 2.23805 A44 2.03987 0.00006 0.00000 0.00010 0.00009 2.03996 A45 2.00363 0.00030 0.00000 0.00156 0.00155 2.00517 A46 1.95904 0.00012 0.00000 0.00041 0.00040 1.95944 A47 2.19114 0.00039 0.00000 0.00149 0.00149 2.19262 A48 2.13221 -0.00052 0.00000 -0.00212 -0.00212 2.13009 A49 1.94897 -0.00001 0.00000 0.00002 0.00002 1.94899 A50 2.10114 0.00023 0.00000 0.00140 0.00140 2.10254 A51 2.23305 -0.00022 0.00000 -0.00142 -0.00142 2.23163 A52 2.00107 0.00021 0.00000 0.00084 0.00084 2.00191 A53 2.08952 0.00012 0.00000 0.00049 0.00049 2.09001 A54 2.19255 -0.00033 0.00000 -0.00133 -0.00133 2.19122 A55 2.12657 -0.00027 0.00000 -0.00111 -0.00111 2.12546 A56 2.08385 0.00000 0.00000 -0.00003 -0.00003 2.08383 A57 2.07276 0.00027 0.00000 0.00114 0.00114 2.07390 A58 2.10976 -0.00012 0.00000 -0.00050 -0.00050 2.10925 A59 2.10300 0.00015 0.00000 0.00082 0.00082 2.10383 A60 2.07041 -0.00003 0.00000 -0.00032 -0.00032 2.07009 A61 2.09361 -0.00018 0.00000 -0.00077 -0.00077 2.09284 A62 2.10078 0.00008 0.00000 0.00030 0.00030 2.10108 A63 2.08880 0.00010 0.00000 0.00046 0.00046 2.08926 A64 2.08706 0.00036 0.00000 0.00144 0.00144 2.08851 A65 2.09619 -0.00018 0.00000 -0.00072 -0.00072 2.09547 A66 2.09993 -0.00018 0.00000 -0.00072 -0.00072 2.09921 A67 2.09535 -0.00016 0.00000 -0.00068 -0.00068 2.09467 A68 2.08790 0.00012 0.00000 0.00057 0.00057 2.08847 A69 2.09994 0.00004 0.00000 0.00011 0.00011 2.10005 A70 2.10783 -0.00016 0.00000 -0.00063 -0.00063 2.10720 A71 2.07426 0.00012 0.00000 0.00056 0.00056 2.07481 A72 2.10110 0.00004 0.00000 0.00007 0.00007 2.10117 A73 3.14000 -0.00000 0.00000 -0.00018 -0.00018 3.13982 A74 3.14136 0.00000 0.00000 0.00002 0.00002 3.14138 D1 -0.00398 0.00004 0.00000 0.00158 0.00158 -0.00240 D2 3.09522 -0.00009 0.00000 -0.00428 -0.00429 3.09093 D3 -0.00325 -0.00002 0.00000 -0.00082 -0.00082 -0.00407 D4 3.13117 -0.00002 0.00000 -0.00099 -0.00099 3.13018 D5 -2.92712 0.00134 0.00000 0.00808 0.00811 -2.91901 D6 -0.83825 -0.00180 0.00000 -0.02306 -0.02311 -0.86136 D7 1.24596 0.00021 0.00000 -0.00129 -0.00127 1.24469 D8 0.00315 -0.00005 0.00000 -0.00202 -0.00204 0.00111 D9 3.13732 0.00006 0.00000 0.00398 0.00399 3.14131 D10 -0.00523 -0.00003 0.00000 -0.00378 -0.00378 -0.00900 D11 3.13253 -0.00040 0.00000 -0.01838 -0.01842 3.11411 D12 -0.00348 -0.00012 0.00000 -0.00864 -0.00870 -0.01218 D13 -3.11721 0.00061 0.00000 0.03153 0.03167 -3.08554 D14 0.00019 0.00010 0.00000 0.00668 0.00671 0.00690 D15 -3.13411 -0.00001 0.00000 0.00077 0.00078 -3.13333 D16 0.00579 0.00010 0.00000 0.00820 0.00823 0.01403 D17 -3.13214 0.00045 0.00000 0.02209 0.02207 -3.11007 D18 3.11616 -0.00068 0.00000 -0.03668 -0.03665 3.07951 D19 -0.02178 -0.00033 0.00000 -0.02279 -0.02281 -0.04459 D20 1.79749 -0.00053 0.00000 -0.02605 -0.02595 1.77154 D21 -0.31827 0.00068 0.00000 -0.00821 -0.00814 -0.32641 D22 -2.39162 -0.00130 0.00000 -0.03052 -0.03057 -2.42219 D23 -1.30986 0.00031 0.00000 0.02309 0.02311 -1.28675 D24 2.85756 0.00152 0.00000 0.04093 0.04092 2.89848 D25 0.78421 -0.00046 0.00000 0.01862 0.01849 0.80270 D26 0.01041 -0.00004 0.00000 -0.00193 -0.00192 0.00848 D27 -3.09044 0.00006 0.00000 0.00361 0.00360 -3.08684 D28 -0.01327 0.00003 0.00000 0.00132 0.00132 -0.01196 D29 3.13833 0.00003 0.00000 0.00116 0.00116 3.13950 D30 1.12870 0.00008 0.00000 0.05576 0.05577 1.18447 D31 -0.96676 0.00066 0.00000 0.06541 0.06534 -0.90142 D32 -3.04216 0.00070 0.00000 0.07113 0.07107 -2.97109 D33 -3.06315 -0.00082 0.00000 0.03998 0.04008 -3.02307 D34 1.12458 -0.00024 0.00000 0.04963 0.04965 1.17423 D35 -0.95081 -0.00020 0.00000 0.05534 0.05537 -0.89544 D36 -0.98230 0.00017 0.00000 0.05511 0.05515 -0.92715 D37 -3.07776 0.00075 0.00000 0.06476 0.06472 -3.01304 D38 1.13003 0.00079 0.00000 0.07047 0.07044 1.20048 D39 -0.06061 0.00063 0.00000 0.02075 0.02082 -0.03979 D40 3.13974 0.00127 0.00000 0.06694 0.06690 -3.07655 D41 1.96639 -0.00060 0.00000 0.00403 0.00409 1.97048 D42 -1.11644 0.00004 0.00000 0.05022 0.05016 -1.06628 D43 -2.19372 -0.00066 0.00000 -0.00281 -0.00277 -2.19650 D44 1.00663 -0.00002 0.00000 0.04338 0.04330 1.04993 D45 0.13199 -0.00019 0.00000 0.00740 0.00739 0.13938 D46 -2.99970 -0.00030 0.00000 0.00038 0.00037 -2.99933 D47 -1.90886 -0.00095 0.00000 0.00029 0.00026 -1.90860 D48 1.24264 -0.00106 0.00000 -0.00673 -0.00676 1.23588 D49 2.26025 0.00157 0.00000 0.02638 0.02642 2.28667 D50 -0.87144 0.00145 0.00000 0.01937 0.01941 -0.85204 D51 -3.10567 0.00052 0.00000 0.02891 0.02907 -3.07660 D52 -0.04007 0.00037 0.00000 0.02419 0.02433 -0.01574 D53 -0.02124 -0.00021 0.00000 -0.01643 -0.01648 -0.03772 D54 3.04436 -0.00036 0.00000 -0.02115 -0.02122 3.02314 D55 0.05996 -0.00014 0.00000 -0.01676 -0.01672 0.04324 D56 -3.13017 -0.00044 0.00000 -0.02939 -0.02928 3.12373 D57 -3.02382 0.00050 0.00000 0.02872 0.02869 -2.99513 D58 0.06924 0.00021 0.00000 0.01609 0.01612 0.08536 D59 -3.13339 0.00001 0.00000 0.00261 0.00262 -3.13077 D60 -0.05839 0.00006 0.00000 0.00518 0.00521 -0.05319 D61 0.08142 0.00015 0.00000 0.00717 0.00720 0.08861 D62 -3.12677 0.00020 0.00000 0.00974 0.00979 -3.11699 D63 -3.12137 0.00014 0.00000 0.00922 0.00923 -3.11213 D64 0.09330 0.00003 0.00000 0.00201 0.00203 0.09533 D65 0.08756 0.00010 0.00000 0.00664 0.00663 0.09419 D66 -2.98096 -0.00002 0.00000 -0.00056 -0.00057 -2.98153 D67 -0.03866 -0.00011 0.00000 -0.00717 -0.00719 -0.04585 D68 3.02642 -0.00001 0.00000 0.00021 0.00021 3.02663 D69 3.05255 -0.00038 0.00000 -0.01731 -0.01728 3.03527 D70 -0.03932 -0.00001 0.00000 -0.00409 -0.00406 -0.04337 D71 0.06472 0.00015 0.00000 0.00575 0.00574 0.07046 D72 -3.12323 0.00003 0.00000 -0.00059 -0.00059 -3.12382 D73 -3.08660 0.00026 0.00000 0.01263 0.01263 -3.07397 D74 0.00863 0.00014 0.00000 0.00630 0.00630 0.01493 D75 0.01005 0.00000 0.00000 -0.00006 -0.00006 0.00999 D76 3.14095 0.00001 0.00000 0.00011 0.00011 3.14106 D77 -3.12370 0.00000 0.00000 0.00011 0.00011 -3.12359 D78 0.00719 0.00000 0.00000 0.00028 0.00028 0.00748 D79 -3.07853 0.00003 0.00000 0.00229 0.00229 -3.07624 D80 0.06261 0.00003 0.00000 0.00234 0.00234 0.06495 D81 0.07425 0.00003 0.00000 0.00211 0.00211 0.07636 D82 -3.06779 0.00003 0.00000 0.00215 0.00215 -3.06564 D83 -3.13895 0.00000 0.00000 0.00018 0.00018 -3.13877 D84 0.00897 0.00001 0.00000 0.00051 0.00051 0.00948 D85 0.00309 0.00000 0.00000 0.00014 0.00014 0.00322 D86 -3.13218 0.00001 0.00000 0.00046 0.00046 -3.13171 D87 3.13910 -0.00000 0.00000 -0.00012 -0.00012 3.13898 D88 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D89 -0.00292 -0.00000 0.00000 -0.00008 -0.00008 -0.00300 D90 3.13921 0.00000 0.00000 0.00004 0.00004 3.13925 D91 -0.00106 -0.00000 0.00000 -0.00008 -0.00008 -0.00115 D92 -3.14047 0.00000 0.00000 0.00005 0.00005 -3.14042 D93 3.13431 -0.00001 0.00000 -0.00040 -0.00040 3.13392 D94 -0.00509 -0.00001 0.00000 -0.00027 -0.00027 -0.00536 D95 -0.00117 -0.00000 0.00000 -0.00003 -0.00003 -0.00120 D96 3.14158 0.00000 0.00000 0.00005 0.00005 -3.14155 D97 3.13826 -0.00000 0.00000 -0.00016 -0.00016 3.13809 D98 -0.00218 -0.00000 0.00000 -0.00009 -0.00009 -0.00226 D99 0.00133 0.00000 0.00000 0.00009 0.00009 0.00141 D100 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D101 -3.14143 0.00000 0.00000 0.00001 0.00001 -3.14142 D102 -0.00037 -0.00000 0.00000 -0.00007 -0.00007 -0.00044 D103 0.00074 -0.00000 0.00000 -0.00003 -0.00003 0.00071 D104 -3.14140 -0.00000 0.00000 -0.00015 -0.00015 -3.14155 D105 -3.14031 0.00000 0.00000 0.00005 0.00005 -3.14026 D106 0.00073 -0.00000 0.00000 -0.00007 -0.00007 0.00066 Item Value Threshold Converged? Maximum Force 0.007017 0.000002 NO RMS Force 0.000879 0.000001 NO Maximum Displacement 0.498647 0.000006 NO RMS Displacement 0.093737 0.000004 NO Predicted change in Energy=-6.769340D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.217007 5.297466 7.778139 2 9 0 -0.208126 7.409899 1.322541 3 9 0 3.039825 10.124377 4.780609 4 8 0 2.702542 5.887814 5.045127 5 1 0 1.751137 5.707707 5.026694 6 7 0 5.001836 6.190269 1.548842 7 7 0 4.850866 8.221776 2.559196 8 7 0 4.696706 7.215463 3.466819 9 7 0 1.864896 7.689351 8.784149 10 7 0 -0.111910 9.209755 15.990048 11 6 0 5.034834 7.551292 1.433023 12 6 0 4.780354 6.017281 2.839091 13 6 0 4.398589 7.509805 4.847842 14 6 0 2.895843 7.294440 5.155914 15 6 0 2.035158 8.080287 4.100037 16 6 0 1.247806 7.385724 3.173383 17 6 0 0.555003 8.095146 2.198316 18 6 0 0.573416 9.496810 2.156027 19 6 0 1.398288 10.134984 3.051240 20 6 0 2.136701 9.469713 3.986934 21 6 0 2.531962 7.810672 6.495668 22 6 0 2.195189 7.088897 7.631274 23 6 0 1.773886 5.467077 9.421639 24 6 0 1.637465 6.809931 9.783321 25 6 0 1.265076 7.303920 11.122698 26 6 0 1.094411 6.432708 12.211605 27 6 0 0.740468 6.918251 13.463201 28 6 0 0.550083 8.297419 13.651442 29 6 0 0.721180 9.177095 12.569235 30 6 0 1.074918 8.682313 11.321356 31 6 0 0.184818 8.802018 14.941749 32 1 0 5.200078 8.060211 0.493657 33 1 0 4.658636 5.078470 3.358901 34 1 0 1.216338 6.304304 3.143037 35 1 0 -0.097074 10.016862 1.475561 36 1 0 2.520590 8.887016 6.619445 37 1 0 1.627346 4.594863 10.042383 38 1 0 1.243101 5.364923 12.091770 39 1 0 0.611786 6.239017 14.298740 40 1 0 0.574924 10.241846 12.714771 41 1 0 1.208465 9.355190 10.482687 42 1 0 4.664955 8.549439 5.027202 43 1 0 4.975627 6.854197 5.505685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.212378 0.000000 3 F 5.741192 5.465877 0.000000 4 O 2.837888 4.964512 4.258191 0.000000 5 H 2.820600 4.522933 4.607413 0.968478 0.000000 6 N 6.881607 5.355597 5.456282 4.195503 4.784910 7 N 6.536525 5.270850 3.440122 4.030201 4.692271 8 N 5.330581 5.356595 3.596259 2.868866 3.658266 9 N 2.618616 7.749265 4.830956 4.234084 4.249509 10 N 9.389639 14.777839 11.679961 11.779123 11.658921 11 C 7.299340 5.246030 4.669813 4.610210 5.205376 12 C 5.610978 5.396688 4.864892 3.033258 3.749346 13 C 4.270876 5.801685 2.947329 2.355069 3.207576 14 C 3.365232 4.933833 2.858343 1.424161 1.960809 15 C 4.615798 3.632662 2.377149 2.479018 2.562908 16 C 5.148198 2.354982 3.646193 2.804178 2.550264 17 C 6.459388 1.348671 4.118295 4.193873 3.889772 18 C 7.207220 2.379224 3.655878 5.089688 4.897455 19 C 6.812889 3.604866 2.384423 4.869817 4.860834 20 C 5.638025 4.103663 1.368991 3.777558 3.922047 21 C 2.839037 5.867704 2.924480 2.414653 2.681424 22 C 1.797573 6.758631 4.248981 2.896233 2.981394 23 C 1.710619 8.561444 6.695686 4.493694 4.401587 24 C 2.577629 8.680493 6.162734 4.943194 4.883986 25 C 4.014736 9.910835 7.164273 6.403791 6.320239 26 C 4.712178 11.010142 8.522486 7.364876 7.251198 27 C 6.093196 12.187583 9.536965 8.704913 8.582629 28 C 6.802503 12.384038 9.392991 9.192820 9.084901 29 C 6.343786 11.422554 8.181452 8.447329 8.365847 30 C 5.031495 10.160785 6.980099 7.060413 6.994879 31 C 8.229763 13.695811 10.637127 10.619541 10.504116 32 H 8.342371 5.509867 5.225460 5.627866 6.162621 33 H 5.053629 5.767816 5.486618 2.706418 3.410427 34 H 4.847601 2.562351 4.538690 2.449533 2.046974 35 H 8.206713 2.613810 4.557963 6.134222 5.881772 36 H 3.784125 6.138808 2.276397 3.392166 3.638258 37 H 2.442980 9.345000 7.762531 5.272602 5.139152 38 H 4.422721 11.057319 8.906947 7.215162 7.091608 39 H 6.780965 13.054691 10.563438 9.493364 9.356883 40 H 7.177302 11.765033 8.309059 9.072364 9.002690 41 H 4.979645 9.470964 6.038147 6.619820 6.585324 42 H 4.912782 6.226555 2.276464 3.306906 4.070107 43 H 3.898389 6.684220 3.868739 2.512553 3.455605 6 7 8 9 10 6 N 0.000000 7 N 2.273901 0.000000 8 N 2.196079 1.363896 0.000000 9 N 8.027285 6.924560 6.042989 0.000000 10 N 15.614613 14.352458 13.562126 7.625246 0.000000 11 C 1.366341 1.323502 2.088884 8.006660 15.528890 12 C 1.320501 2.223311 1.355242 6.829306 14.390059 13 C 3.603954 2.439131 1.443168 4.684693 12.140148 14 C 4.320343 3.380090 2.470300 3.792479 11.405853 15 C 4.345336 3.212852 2.869272 4.703480 12.134989 16 C 4.261571 3.749433 3.465545 5.652759 13.017020 17 C 4.881055 4.312853 4.420027 6.727086 13.852762 18 C 5.559927 4.481610 4.891241 6.990482 13.853961 19 C 5.550094 3.977784 4.424463 6.250207 13.059460 20 C 4.990796 3.310963 3.450477 5.124142 12.214686 21 C 5.761690 4.587171 3.770188 2.386805 9.954433 22 C 6.758756 5.836267 4.859660 1.341178 8.926917 23 C 8.539532 8.009326 6.860001 2.313694 7.791525 24 C 8.916816 8.031639 7.030050 1.350351 6.880620 25 C 10.337423 9.329197 8.390256 2.444822 5.405497 26 C 11.358753 10.510981 9.490022 3.730986 4.841883 27 C 12.674430 11.725693 10.754897 4.873650 3.516034 28 C 13.066412 11.897075 11.049510 5.078290 2.596087 29 C 12.194024 10.870503 10.124564 4.224730 3.520947 30 C 10.822800 9.552242 8.772842 2.836805 4.845971 31 C 14.470483 13.245238 12.431746 6.478946 1.163283 32 H 2.156246 2.101072 3.131561 8.943893 16.421839 33 H 2.151790 3.249131 2.140054 6.637393 14.119897 34 H 4.109070 4.150586 3.612202 5.844752 13.238262 35 H 6.375505 5.373891 5.898582 7.917202 14.536917 36 H 6.256200 4.728462 4.179548 2.559351 9.738707 37 H 9.277539 8.918725 7.715345 3.348946 7.726381 38 H 11.223307 10.585251 9.473208 4.090227 5.640510 39 H 13.484614 12.637960 11.617682 5.838191 3.494216 40 H 12.676388 11.202681 10.567530 4.860972 3.502055 41 H 10.208819 8.793942 8.122109 2.467986 5.665295 42 H 4.216416 2.496594 2.053118 4.763898 11.976579 43 H 4.012243 3.250790 2.089326 4.595917 11.889220 11 12 13 14 15 11 C 0.000000 12 C 2.096420 0.000000 13 C 3.473833 2.531492 0.000000 14 C 4.301298 3.248104 1.549043 0.000000 15 C 4.048562 3.658152 2.543711 1.572644 0.000000 16 C 4.171072 3.803062 3.570243 2.579687 1.400367 17 C 4.577153 4.752021 4.704866 3.855911 2.409901 18 C 4.920571 5.502002 5.081929 4.386732 2.814677 19 C 4.745372 5.332810 4.372773 3.839403 2.393191 20 C 4.313001 4.497303 3.114247 2.583529 1.397716 21 C 5.653496 4.652104 2.508016 1.481164 2.461413 22 C 6.833425 5.549455 3.574861 2.580809 3.671253 23 C 8.876695 7.257514 5.655212 4.774354 5.934356 24 C 9.045396 7.663443 5.698471 4.819871 5.837094 25 C 10.400099 9.090146 7.016773 6.185629 7.107288 26 C 11.530654 10.079820 8.142649 7.332839 8.330489 27 C 12.789351 11.401935 9.378496 8.590587 9.523412 28 C 13.036850 11.832209 9.640265 8.870319 9.668605 29 C 12.052637 11.006227 8.713387 7.951785 8.640419 30 C 10.711642 9.632314 7.370750 6.576826 7.309716 31 C 14.407382 13.241905 11.014202 10.265721 11.022131 32 H 1.081071 3.138598 4.461419 5.256666 4.798239 33 H 3.156799 1.079992 2.862858 3.353686 4.054975 34 H 4.365780 3.588450 3.806089 2.802282 2.177253 35 H 5.693621 6.453306 6.153746 5.469380 3.896743 36 H 5.916464 5.256709 2.926118 2.195230 2.689586 37 H 9.719697 7.990753 6.569621 5.724891 6.901156 38 H 11.522427 9.927225 8.187314 7.386522 8.477520 39 H 13.667922 12.196298 10.260324 9.482727 10.460870 40 H 12.426090 11.535235 9.163680 8.438613 9.001014 41 H 9.989572 9.073290 6.733039 5.955539 6.561022 42 H 3.748497 3.348577 1.088099 2.172865 2.827643 43 H 4.132314 2.801657 1.093413 2.154450 3.482169 16 17 18 19 20 16 C 0.000000 17 C 1.390688 0.000000 18 C 2.438545 1.402423 0.000000 19 C 2.756083 2.366337 1.374441 0.000000 20 C 2.407283 2.755061 2.407658 1.365051 0.000000 21 C 3.587090 4.738832 5.050886 4.307172 3.033545 22 C 4.567103 5.763661 6.197300 5.557914 4.353495 23 C 6.557337 7.782598 8.394582 7.906480 6.759345 24 C 6.646401 7.768900 8.156417 7.512263 6.397013 25 C 7.949755 8.987483 9.256801 8.554596 7.507964 26 C 9.089622 10.164675 10.524962 9.884912 8.829212 27 C 10.312918 11.327715 11.598666 10.917373 9.912570 28 C 10.540765 11.454914 11.557840 10.791681 9.863789 29 C 9.579581 10.428528 10.419163 9.590008 8.703172 30 C 8.252302 9.156689 9.215106 8.402954 7.452592 31 C 11.900852 12.768391 12.810482 12.026368 11.147360 32 H 4.822481 4.948111 5.121844 5.029863 4.855302 33 H 4.122086 5.223705 6.136583 6.024355 5.102705 34 H 1.082303 2.130018 3.402886 3.836097 3.402800 35 H 3.407959 2.154198 1.087678 2.175505 3.405307 36 H 3.968526 4.902751 4.907692 3.943231 2.723420 37 H 7.424022 8.656286 9.345291 8.923087 7.790511 38 H 9.144467 10.286304 10.781464 10.222952 9.128866 39 H 11.202367 12.242088 12.572199 11.929099 10.913116 40 H 9.982399 10.733338 10.584997 9.699133 8.900026 41 H 7.570090 8.405089 8.352042 7.474658 6.562738 42 H 4.058051 5.010058 5.087420 4.133944 2.884636 43 H 4.429311 5.658671 6.130504 5.439230 4.148136 21 22 23 24 25 21 C 0.000000 22 C 1.387075 0.000000 23 C 3.824712 2.452183 0.000000 24 C 3.551093 2.240576 1.397384 0.000000 25 C 4.824024 3.619584 2.554698 1.475341 0.000000 26 C 6.052873 4.756230 3.029528 2.516699 1.404940 27 C 7.249302 6.013044 4.416795 3.789176 2.429384 28 C 7.441093 6.356833 5.234479 4.284552 2.809413 29 C 6.483383 5.560282 4.977930 3.768868 2.428390 30 C 5.115662 4.172612 3.799372 2.487534 1.405558 31 C 8.822026 7.772993 6.642183 5.717341 4.242217 32 H 6.573070 7.805023 9.908179 10.027625 11.359258 33 H 4.671934 5.325744 6.725294 7.307434 8.760446 34 H 3.903864 4.660259 6.358668 6.672809 8.042177 35 H 6.081166 7.191679 9.345651 9.072590 10.113494 36 H 1.083497 2.088760 4.483954 3.886425 4.935767 37 H 4.872262 3.515123 1.080534 2.230189 2.938930 38 H 6.241731 4.875919 2.724292 2.751820 2.167785 39 H 8.188108 6.905401 5.072719 4.665509 3.412924 40 H 6.958293 6.197442 5.922892 4.636856 3.412098 41 H 4.475880 3.773628 4.069761 2.674229 2.149542 42 H 2.692921 3.874805 6.096746 5.900190 7.089821 43 H 2.804712 3.507713 5.244992 5.426182 6.746946 26 27 28 29 30 26 C 0.000000 27 C 1.388351 0.000000 28 C 2.417969 1.404916 0.000000 29 C 2.792644 2.429388 1.405089 0.000000 30 C 2.419431 2.794865 2.419276 1.388215 0.000000 31 C 3.727557 2.458339 1.432805 2.461136 3.730128 32 H 12.522603 13.762313 13.957293 12.927782 11.603578 33 H 9.638881 10.992438 11.540288 10.822778 9.446237 34 H 9.070297 10.349356 10.716482 9.866678 8.518206 35 H 11.381056 12.409930 12.313706 11.155463 10.004712 36 H 6.271353 7.340427 7.326630 6.222703 4.923397 37 H 2.892615 4.229265 5.281546 5.310647 4.318356 38 H 1.084727 2.132202 3.392990 3.877245 3.409824 39 H 2.150948 1.084455 2.158663 3.411079 3.879304 40 H 3.877186 3.410841 2.158417 1.084558 2.150289 41 H 3.397510 3.878294 3.404902 2.150081 1.083497 42 H 8.297288 9.446081 9.558933 8.534025 7.247234 43 H 7.759565 9.014584 9.381988 8.566792 7.237373 31 32 33 34 35 31 C 0.000000 32 H 15.311776 0.000000 33 H 12.963110 4.170559 0.000000 34 H 12.104224 5.096333 3.660421 0.000000 35 H 13.523813 5.731705 7.109955 4.276518 0.000000 36 H 8.644294 6.737102 5.450450 4.522929 5.881178 37 H 6.617011 10.768064 7.354693 7.119838 10.284071 38 H 4.588678 12.547449 9.381414 8.997943 11.667926 39 H 2.676703 14.661156 11.721942 11.172263 13.386878 40 H 2.680433 13.247913 11.439818 10.369848 11.261529 41 H 4.608372 10.834697 8.996796 7.948486 9.125270 42 H 10.882724 4.591158 3.851089 4.525889 6.119183 43 H 10.760352 5.159968 2.803991 4.474007 7.209482 36 37 38 39 40 36 H 0.000000 37 H 5.562101 0.000000 38 H 6.632003 2.222752 0.000000 39 H 8.344280 4.674525 2.456280 0.000000 40 H 6.540198 6.335429 4.961750 4.304992 0.000000 41 H 4.106763 4.798963 4.302625 4.962744 2.483895 42 H 2.692117 7.072324 8.471030 10.379193 8.870812 43 H 3.376392 6.074306 7.715323 9.835618 9.100180 41 42 43 41 H 0.000000 42 H 6.508369 0.000000 43 H 6.724361 1.788661 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): 0.3278455 0.0573604 0.0545734 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 2799.6171206524 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2799.5688145403 Hartrees. 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 Initial guess from the checkpoint file: "/tmp/Gau-27449.chk" B after Tr= 0.016777 -0.005624 0.002686 Rot= 1.000000 0.000198 0.000562 0.000325 Ang= 0.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1754.77242914 A.U. after 16 cycles NFock= 16 Conv=0.41D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000050313 -0.000029327 -0.000367613 2 9 0.000051248 0.000114959 -0.000054122 3 9 -0.001487089 0.000645924 0.000525272 4 8 -0.000877611 0.000470793 0.000640495 5 1 0.000185858 -0.000186705 0.000367453 6 7 -0.000099779 -0.000003848 -0.000780924 7 7 0.000871559 -0.000735262 0.000488687 8 7 0.002484148 0.000076441 -0.000046118 9 7 -0.000034648 -0.000140354 -0.000029609 10 7 -0.000009771 0.000015210 0.000027354 11 6 -0.000630842 -0.000372031 -0.000506958 12 6 -0.000310667 0.000219999 -0.000429597 13 6 0.001070650 0.000624454 -0.000243272 14 6 -0.000539696 0.000337343 0.001390469 15 6 -0.000536486 -0.000535407 -0.000812231 16 6 -0.000206840 0.000136698 0.000490557 17 6 -0.000005858 -0.000261854 -0.000050742 18 6 0.000374740 0.000444795 -0.000000100 19 6 0.000063276 -0.000713967 0.000250175 20 6 -0.000241013 0.001074746 0.000052358 21 6 -0.000792223 -0.000641396 -0.000745138 22 6 -0.000036692 0.000271849 0.000073475 23 6 0.000022910 0.000051199 0.000074458 24 6 -0.000020168 -0.000131308 0.000130802 25 6 -0.000000943 -0.000076062 -0.000035976 26 6 0.000016559 -0.000008036 -0.000021558 27 6 -0.000022272 -0.000006544 0.000077747 28 6 0.000012434 0.000000553 -0.000045180 29 6 -0.000020641 0.000036565 0.000068013 30 6 -0.000014616 -0.000014647 -0.000017374 31 6 -0.000005289 0.000002584 0.000028225 32 1 0.000023599 -0.000074502 0.000025096 33 1 0.000357979 0.000285179 0.000149350 34 1 -0.000262223 0.000103880 0.000088688 35 1 -0.000046876 -0.000094592 -0.000014080 36 1 0.000189452 0.000151571 -0.000308734 37 1 -0.000015270 0.000054978 0.000026417 38 1 0.000014161 0.000022400 0.000016415 39 1 -0.000006863 0.000025902 0.000018454 40 1 -0.000004349 -0.000003915 0.000026177 41 1 0.000011476 -0.000027970 -0.000014727 42 1 0.000501530 -0.001028930 -0.000092203 43 1 0.000027456 -0.000081363 -0.000419878 ------------------------------------------------------------------- Cartesian Forces: Max 0.002484148 RMS 0.000445202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004387104 RMS 0.000589118 Search for a local minimum. Step number 2 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.26D-04 DEPred=-6.77D-04 R= 4.82D-01 Trust test= 4.82D-01 RLast= 2.44D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00200 0.00318 0.00999 0.01072 0.01079 Eigenvalues --- 0.01348 0.01398 0.01435 0.01479 0.01501 Eigenvalues --- 0.01649 0.01649 0.01731 0.01760 0.01871 Eigenvalues --- 0.01963 0.02020 0.02021 0.02086 0.02093 Eigenvalues --- 0.02109 0.02118 0.02129 0.02130 0.02132 Eigenvalues --- 0.02154 0.02163 0.02166 0.02170 0.02225 Eigenvalues --- 0.02246 0.02253 0.02367 0.02406 0.02426 Eigenvalues --- 0.02464 0.02499 0.04500 0.05526 0.06033 Eigenvalues --- 0.06907 0.07946 0.09333 0.12662 0.15789 Eigenvalues --- 0.15951 0.15975 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16007 Eigenvalues --- 0.16661 0.18081 0.21754 0.22000 0.22301 Eigenvalues --- 0.22965 0.23148 0.23331 0.23475 0.23648 Eigenvalues --- 0.23992 0.24033 0.24853 0.24892 0.24949 Eigenvalues --- 0.24962 0.24976 0.24993 0.24998 0.25000 Eigenvalues --- 0.25000 0.25218 0.25659 0.26244 0.30849 Eigenvalues --- 0.33862 0.34244 0.34327 0.34968 0.34997 Eigenvalues --- 0.35133 0.35339 0.35384 0.35398 0.35524 Eigenvalues --- 0.35526 0.35614 0.35798 0.35866 0.35934 Eigenvalues --- 0.39353 0.40532 0.41146 0.41815 0.41867 Eigenvalues --- 0.42297 0.43485 0.44067 0.44758 0.44783 Eigenvalues --- 0.45609 0.45764 0.46081 0.46372 0.47553 Eigenvalues --- 0.47614 0.49162 0.50011 0.51091 0.51257 Eigenvalues --- 0.52481 0.52514 0.53010 0.55028 0.55289 Eigenvalues --- 0.57575 0.61168 1.25593 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.09777844D-03. DidBck=T Rises=F RFO-DIIS coefs: 0.71789 0.28211 Iteration 1 RMS(Cart)= 0.10689439 RMS(Int)= 0.00504050 Iteration 2 RMS(Cart)= 0.00855480 RMS(Int)= 0.00003185 Iteration 3 RMS(Cart)= 0.00005265 RMS(Int)= 0.00002157 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.39692 -0.00001 -0.00064 0.00213 0.00150 3.39842 R2 3.23260 0.00016 -0.00004 0.00040 0.00037 3.23297 R3 2.54862 -0.00005 0.00004 -0.00020 -0.00016 2.54846 R4 2.58702 -0.00037 -0.00016 0.00011 -0.00006 2.58696 R5 1.83016 -0.00016 0.00194 -0.00676 -0.00483 1.82533 R6 2.69127 -0.00027 0.00009 -0.00069 -0.00061 2.69067 R7 2.58201 -0.00040 -0.00065 0.00169 0.00102 2.58303 R8 2.49539 0.00048 -0.00022 0.00122 0.00101 2.49639 R9 2.57739 -0.00042 0.00014 -0.00098 -0.00082 2.57657 R10 2.50106 0.00054 -0.00018 0.00117 0.00097 2.50203 R11 2.56104 0.00028 0.00040 -0.00100 -0.00058 2.56046 R12 2.72719 0.00173 0.00178 -0.00323 -0.00145 2.72574 R13 2.53446 0.00006 0.00005 -0.00010 -0.00005 2.53441 R14 2.55179 0.00020 0.00002 0.00018 0.00020 2.55199 R15 2.19829 0.00003 0.00006 -0.00020 -0.00013 2.19815 R16 2.04293 -0.00005 0.00028 -0.00104 -0.00076 2.04217 R17 2.04089 -0.00022 0.00026 -0.00125 -0.00100 2.03989 R18 2.92727 0.00439 0.00447 -0.00500 -0.00052 2.92674 R19 2.05621 -0.00088 0.00009 -0.00188 -0.00179 2.05442 R20 2.06625 -0.00019 0.00042 -0.00176 -0.00134 2.06491 R21 2.97187 0.00139 0.00250 -0.00504 -0.00254 2.96933 R22 2.79899 -0.00089 0.00083 -0.00444 -0.00361 2.79538 R23 2.64631 -0.00004 0.00070 -0.00242 -0.00173 2.64458 R24 2.64130 0.00126 0.00072 -0.00074 -0.00002 2.64128 R25 2.62802 -0.00002 0.00022 -0.00075 -0.00054 2.62748 R26 2.04526 -0.00010 0.00042 -0.00159 -0.00117 2.04409 R27 2.65019 -0.00009 -0.00025 0.00073 0.00049 2.65069 R28 2.59732 -0.00043 -0.00012 -0.00013 -0.00024 2.59708 R29 2.05541 -0.00001 0.00039 -0.00133 -0.00094 2.05447 R30 2.57957 -0.00055 0.00001 -0.00072 -0.00070 2.57887 R31 2.62119 0.00005 0.00058 -0.00191 -0.00133 2.61986 R32 2.04751 0.00011 0.00026 -0.00067 -0.00041 2.04710 R33 2.64067 -0.00007 -0.00010 0.00026 0.00016 2.64083 R34 2.04191 -0.00003 0.00027 -0.00096 -0.00069 2.04122 R35 2.78799 0.00011 0.00052 -0.00155 -0.00104 2.78695 R36 2.65495 0.00007 0.00004 -0.00002 0.00001 2.65496 R37 2.65612 0.00003 -0.00003 0.00013 0.00010 2.65622 R38 2.62360 0.00012 0.00021 -0.00056 -0.00035 2.62326 R39 2.04984 -0.00002 0.00039 -0.00135 -0.00097 2.04887 R40 2.65491 -0.00000 0.00006 -0.00023 -0.00016 2.65474 R41 2.04932 -0.00000 0.00028 -0.00095 -0.00067 2.04865 R42 2.65523 -0.00002 0.00007 -0.00027 -0.00020 2.65503 R43 2.70761 0.00006 0.00022 -0.00064 -0.00042 2.70719 R44 2.62335 0.00010 0.00021 -0.00058 -0.00037 2.62298 R45 2.04952 0.00000 0.00028 -0.00097 -0.00068 2.04884 R46 2.04751 -0.00000 0.00021 -0.00073 -0.00052 2.04699 A1 1.54733 0.00000 0.00016 -0.00057 -0.00042 1.54692 A2 1.89494 0.00035 -0.00079 0.00403 0.00324 1.89818 A3 1.78991 -0.00043 -0.00072 0.00133 0.00061 1.79052 A4 1.78051 0.00052 0.00049 -0.00026 0.00026 1.78077 A5 1.91464 -0.00069 -0.00133 0.00253 0.00115 1.91579 A6 2.10560 0.00064 0.00010 0.00083 0.00079 2.10639 A7 2.26050 0.00004 0.00180 -0.00649 -0.00482 2.25568 A8 1.96704 0.00004 0.00019 -0.00055 -0.00035 1.96669 A9 2.01434 -0.00002 0.00043 -0.00154 -0.00112 2.01322 A10 2.14870 -0.00005 -0.00040 0.00117 0.00077 2.14947 A11 2.12015 0.00006 -0.00003 0.00037 0.00034 2.12049 A12 1.92528 0.00062 0.00115 -0.00204 -0.00086 1.92442 A13 2.21813 -0.00009 -0.00183 0.00607 0.00420 2.22233 A14 2.13962 -0.00053 0.00072 -0.00432 -0.00363 2.13599 A15 1.94159 0.00238 0.00987 -0.02600 -0.01613 1.92546 A16 1.87763 -0.00074 -0.00154 0.00622 0.00477 1.88240 A17 1.92242 -0.00111 -0.00405 0.00663 0.00254 1.92496 A18 1.91510 0.00014 0.00003 0.00503 0.00510 1.92020 A19 1.88489 -0.00080 -0.00187 0.00185 -0.00008 1.88481 A20 1.92253 0.00016 -0.00262 0.00642 0.00381 1.92635 A21 1.82711 -0.00105 0.00072 -0.00578 -0.00506 1.82205 A22 1.94661 0.00006 -0.00136 0.00283 0.00150 1.94811 A23 1.96195 -0.00019 -0.00351 0.00541 0.00193 1.96388 A24 1.90491 0.00192 0.00762 -0.01435 -0.00673 1.89817 A25 1.94955 0.00089 -0.00096 0.00861 0.00765 1.95720 A26 1.87412 -0.00147 -0.00220 0.00263 0.00048 1.87459 A27 2.09919 -0.00106 -0.00061 -0.00027 -0.00078 2.09841 A28 2.10750 0.00146 0.00249 -0.00442 -0.00184 2.10565 A29 2.07184 -0.00035 -0.00098 0.00304 0.00211 2.07396 A30 2.08408 0.00023 0.00073 -0.00173 -0.00103 2.08305 A31 2.12997 -0.00002 -0.00027 0.00069 0.00043 2.13039 A32 2.06640 -0.00022 -0.00038 0.00029 -0.00009 2.06631 A33 2.06916 0.00016 0.00009 0.00001 0.00011 2.06927 A34 2.08940 -0.00013 -0.00008 -0.00016 -0.00023 2.08916 A35 2.12286 -0.00003 -0.00005 0.00028 0.00021 2.12308 A36 2.04014 -0.00006 -0.00019 0.00044 0.00026 2.04040 A37 2.08133 -0.00010 0.00052 -0.00248 -0.00197 2.07936 A38 2.15968 0.00013 -0.00047 0.00176 0.00128 2.16096 A39 2.14697 0.00053 0.00053 -0.00042 0.00012 2.14709 A40 2.06734 0.00112 0.00132 -0.00129 -0.00000 2.06733 A41 2.11905 -0.00078 -0.00142 0.00326 0.00181 2.12086 A42 2.09513 -0.00029 0.00028 -0.00122 -0.00100 2.09413 A43 2.23805 -0.00048 0.00045 -0.00290 -0.00245 2.23560 A44 2.03996 -0.00013 -0.00003 -0.00069 -0.00072 2.03924 A45 2.00517 0.00061 -0.00044 0.00361 0.00317 2.00835 A46 1.95944 -0.00001 -0.00011 0.00037 0.00026 1.95970 A47 2.19262 -0.00063 -0.00042 -0.00014 -0.00056 2.19207 A48 2.13009 0.00065 0.00060 -0.00038 0.00022 2.13030 A49 1.94899 0.00005 -0.00000 0.00014 0.00013 1.94913 A50 2.10254 0.00003 -0.00039 0.00150 0.00110 2.10364 A51 2.23163 -0.00008 0.00040 -0.00165 -0.00125 2.23038 A52 2.00191 -0.00008 -0.00024 0.00062 0.00038 2.00229 A53 2.09001 0.00007 -0.00014 0.00063 0.00049 2.09050 A54 2.19122 0.00001 0.00037 -0.00125 -0.00088 2.19034 A55 2.12546 0.00012 0.00031 -0.00077 -0.00046 2.12500 A56 2.08383 -0.00004 0.00001 -0.00012 -0.00011 2.08371 A57 2.07390 -0.00008 -0.00032 0.00090 0.00057 2.07447 A58 2.10925 0.00003 0.00014 -0.00039 -0.00025 2.10900 A59 2.10383 -0.00000 -0.00023 0.00078 0.00055 2.10438 A60 2.07009 -0.00002 0.00009 -0.00039 -0.00030 2.06979 A61 2.09284 0.00001 0.00022 -0.00072 -0.00051 2.09234 A62 2.10108 0.00003 -0.00009 0.00042 0.00033 2.10141 A63 2.08926 -0.00004 -0.00013 0.00031 0.00018 2.08943 A64 2.08851 -0.00001 -0.00041 0.00135 0.00095 2.08945 A65 2.09547 0.00000 0.00020 -0.00068 -0.00047 2.09500 A66 2.09921 0.00000 0.00020 -0.00067 -0.00047 2.09874 A67 2.09467 0.00000 0.00019 -0.00066 -0.00047 2.09420 A68 2.08847 -0.00003 -0.00016 0.00044 0.00028 2.08875 A69 2.10005 0.00003 -0.00003 0.00022 0.00019 2.10024 A70 2.10720 0.00005 0.00018 -0.00047 -0.00030 2.10691 A71 2.07481 -0.00006 -0.00016 0.00033 0.00018 2.07499 A72 2.10117 0.00001 -0.00002 0.00014 0.00012 2.10129 A73 3.13982 0.00001 0.00005 0.00019 0.00024 3.14005 A74 3.14138 -0.00000 -0.00001 -0.00012 -0.00012 3.14126 D1 -0.00240 -0.00006 -0.00044 -0.00072 -0.00116 -0.00357 D2 3.09093 0.00002 0.00121 -0.00433 -0.00312 3.08781 D3 -0.00407 0.00005 0.00023 0.00108 0.00131 -0.00276 D4 3.13018 0.00001 0.00028 -0.00050 -0.00022 3.12996 D5 -2.91901 -0.00069 -0.00229 -0.00476 -0.00705 -2.92606 D6 -0.86136 0.00101 0.00652 -0.02376 -0.01723 -0.87859 D7 1.24469 -0.00098 0.00036 -0.01454 -0.01418 1.23050 D8 0.00111 0.00014 0.00058 0.00212 0.00268 0.00379 D9 3.14131 -0.00012 -0.00113 0.00037 -0.00075 3.14055 D10 -0.00900 0.00012 0.00107 -0.00063 0.00044 -0.00857 D11 3.11411 0.00001 0.00520 -0.01775 -0.01257 3.10154 D12 -0.01218 0.00039 0.00246 0.00202 0.00448 -0.00770 D13 -3.08554 0.00055 -0.00893 0.04596 0.03707 -3.04847 D14 0.00690 -0.00033 -0.00189 -0.00261 -0.00449 0.00241 D15 -3.13333 -0.00007 -0.00022 -0.00089 -0.00111 -3.13444 D16 0.01403 -0.00034 -0.00232 -0.00090 -0.00322 0.01080 D17 -3.11007 -0.00024 -0.00623 0.01517 0.00892 -3.10114 D18 3.07951 -0.00049 0.01034 -0.04948 -0.03911 3.04040 D19 -0.04459 -0.00039 0.00643 -0.03341 -0.02696 -0.07155 D20 1.77154 0.00044 0.00732 -0.01602 -0.00871 1.76283 D21 -0.32641 -0.00066 0.00230 -0.01070 -0.00841 -0.33482 D22 -2.42219 0.00024 0.00862 -0.02610 -0.01746 -2.43965 D23 -1.28675 0.00067 -0.00652 0.03714 0.03060 -1.25615 D24 2.89848 -0.00044 -0.01154 0.04245 0.03091 2.92939 D25 0.80270 0.00046 -0.00522 0.02705 0.02186 0.82456 D26 0.00848 0.00006 0.00054 0.00014 0.00068 0.00916 D27 -3.08684 0.00002 -0.00102 0.00360 0.00258 -3.08425 D28 -0.01196 -0.00002 -0.00037 0.00072 0.00035 -0.01161 D29 3.13950 -0.00001 -0.00033 0.00068 0.00035 3.13985 D30 1.18447 -0.00015 -0.01573 0.02847 0.01277 1.19723 D31 -0.90142 -0.00060 -0.01843 0.03548 0.01706 -0.88436 D32 -2.97109 -0.00054 -0.02005 0.03616 0.01615 -2.95494 D33 -3.02307 0.00050 -0.01131 0.02319 0.01186 -3.01121 D34 1.17423 0.00005 -0.01401 0.03019 0.01616 1.19039 D35 -0.89544 0.00010 -0.01562 0.03088 0.01524 -0.88020 D36 -0.92715 0.00029 -0.01556 0.03501 0.01945 -0.90771 D37 -3.01304 -0.00016 -0.01826 0.04201 0.02374 -2.98930 D38 1.20048 -0.00011 -0.01987 0.04270 0.02283 1.22330 D39 -0.03979 -0.00109 -0.00587 -0.16007 -0.16596 -0.20574 D40 -3.07655 -0.00162 -0.01887 -0.14168 -0.16054 3.04610 D41 1.97048 -0.00118 -0.00115 -0.17410 -0.17527 1.79521 D42 -1.06628 -0.00172 -0.01415 -0.15571 -0.16985 -1.23613 D43 -2.19650 0.00011 0.00078 -0.17043 -0.16965 -2.36615 D44 1.04993 -0.00042 -0.01222 -0.15203 -0.16423 0.88570 D45 0.13938 -0.00005 -0.00208 0.00142 -0.00066 0.13872 D46 -2.99933 -0.00003 -0.00011 -0.00436 -0.00445 -3.00378 D47 -1.90860 0.00081 -0.00007 -0.00060 -0.00066 -1.90927 D48 1.23588 0.00083 0.00191 -0.00637 -0.00446 1.23142 D49 2.28667 -0.00112 -0.00745 0.01027 0.00280 2.28947 D50 -0.85204 -0.00110 -0.00547 0.00450 -0.00099 -0.85303 D51 -3.07660 0.00003 -0.00820 0.02583 0.01759 -3.05901 D52 -0.01574 -0.00017 -0.00686 0.01482 0.00792 -0.00782 D53 -0.03772 0.00066 0.00465 0.00737 0.01204 -0.02568 D54 3.02314 0.00046 0.00599 -0.00364 0.00236 3.02550 D55 0.04324 -0.00097 0.00472 -0.03572 -0.03102 0.01223 D56 3.12373 -0.00002 0.00826 -0.02194 -0.01371 3.11002 D57 -2.99513 -0.00145 -0.00809 -0.01742 -0.02550 -3.02064 D58 0.08536 -0.00050 -0.00455 -0.00364 -0.00820 0.07716 D59 -3.13077 -0.00027 -0.00074 -0.00637 -0.00711 -3.13788 D60 -0.05319 -0.00027 -0.00147 -0.00400 -0.00547 -0.05866 D61 0.08861 -0.00008 -0.00203 0.00422 0.00218 0.09079 D62 -3.11699 -0.00009 -0.00276 0.00659 0.00382 -3.11317 D63 -3.11213 -0.00027 -0.00260 -0.00080 -0.00341 -3.11554 D64 0.09533 0.00008 -0.00057 0.00374 0.00316 0.09849 D65 0.09419 -0.00028 -0.00187 -0.00321 -0.00508 0.08912 D66 -2.98153 0.00007 0.00016 0.00133 0.00150 -2.98004 D67 -0.04585 0.00047 0.00203 0.00728 0.00932 -0.03654 D68 3.02663 0.00010 -0.00006 0.00234 0.00227 3.02890 D69 3.03527 0.00096 0.00488 0.01024 0.01511 3.05038 D70 -0.04337 -0.00009 0.00114 -0.00379 -0.00267 -0.04604 D71 0.07046 -0.00008 -0.00162 0.00320 0.00158 0.07204 D72 -3.12382 -0.00002 0.00017 -0.00073 -0.00056 -3.12438 D73 -3.07397 -0.00010 -0.00356 0.00887 0.00531 -3.06866 D74 0.01493 -0.00004 -0.00178 0.00494 0.00317 0.01810 D75 0.00999 -0.00003 0.00002 -0.00127 -0.00126 0.00873 D76 3.14106 -0.00004 -0.00003 -0.00122 -0.00125 3.13981 D77 -3.12359 0.00001 -0.00003 0.00044 0.00041 -3.12319 D78 0.00748 0.00001 -0.00008 0.00049 0.00041 0.00789 D79 -3.07624 0.00003 -0.00065 0.00364 0.00300 -3.07325 D80 0.06495 0.00003 -0.00066 0.00369 0.00303 0.06797 D81 0.07636 0.00003 -0.00059 0.00359 0.00299 0.07936 D82 -3.06564 0.00003 -0.00061 0.00363 0.00302 -3.06261 D83 -3.13877 0.00000 -0.00005 0.00032 0.00027 -3.13850 D84 0.00948 0.00001 -0.00014 0.00079 0.00065 0.01013 D85 0.00322 0.00000 -0.00004 0.00027 0.00024 0.00346 D86 -3.13171 0.00001 -0.00013 0.00075 0.00062 -3.13110 D87 3.13898 -0.00000 0.00003 -0.00025 -0.00021 3.13877 D88 -0.00195 -0.00000 0.00000 -0.00011 -0.00011 -0.00206 D89 -0.00300 -0.00000 0.00002 -0.00021 -0.00018 -0.00319 D90 3.13925 -0.00000 -0.00001 -0.00007 -0.00008 3.13917 D91 -0.00115 -0.00000 0.00002 -0.00013 -0.00011 -0.00125 D92 -3.14042 -0.00000 -0.00001 0.00005 0.00003 -3.14039 D93 3.13392 -0.00001 0.00011 -0.00059 -0.00048 3.13344 D94 -0.00536 -0.00001 0.00007 -0.00041 -0.00034 -0.00570 D95 -0.00120 -0.00000 0.00001 -0.00009 -0.00008 -0.00128 D96 -3.14155 -0.00000 -0.00001 0.00001 0.00000 -3.14155 D97 3.13809 -0.00000 0.00005 -0.00026 -0.00022 3.13788 D98 -0.00226 -0.00000 0.00002 -0.00016 -0.00014 -0.00240 D99 0.00141 0.00000 -0.00002 0.00015 0.00013 0.00154 D100 -3.14080 0.00000 -0.00000 0.00007 0.00007 -3.14073 D101 -3.14142 0.00000 -0.00000 0.00005 0.00005 -3.14137 D102 -0.00044 0.00000 0.00002 -0.00003 -0.00001 -0.00045 D103 0.00071 0.00000 0.00001 -0.00001 0.00000 0.00071 D104 -3.14155 0.00000 0.00004 -0.00014 -0.00010 3.14153 D105 -3.14026 0.00000 -0.00001 0.00008 0.00007 -3.14020 D106 0.00066 0.00000 0.00002 -0.00005 -0.00003 0.00062 Item Value Threshold Converged? Maximum Force 0.004387 0.000002 NO RMS Force 0.000589 0.000001 NO Maximum Displacement 0.672370 0.000006 NO RMS Displacement 0.109495 0.000004 NO Predicted change in Energy=-6.483955D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.215782 5.297305 7.792630 2 9 0 0.147677 7.433092 1.080241 3 9 0 2.741675 10.132218 5.065331 4 8 0 2.700741 5.877678 5.063052 5 1 0 1.751944 5.696672 5.057828 6 7 0 4.835648 6.179811 1.523483 7 7 0 4.795282 8.206739 2.553500 8 7 0 4.659577 7.198011 3.460735 9 7 0 1.869844 7.693145 8.793690 10 7 0 -0.097861 9.227522 15.997804 11 6 0 4.898299 7.540839 1.413771 12 6 0 4.678603 6.002628 2.823127 13 6 0 4.399681 7.487217 4.849738 14 6 0 2.898040 7.283746 5.169661 15 6 0 2.044658 8.070045 4.110202 16 6 0 1.417684 7.386037 3.062583 17 6 0 0.749949 8.108569 2.080085 18 6 0 0.628353 9.504333 2.147761 19 6 0 1.291125 10.137426 3.171803 20 6 0 2.007051 9.467203 4.120800 21 6 0 2.536730 7.806949 6.505291 22 6 0 2.197584 7.089251 7.641913 23 6 0 1.776667 5.472136 9.436860 24 6 0 1.642462 6.816199 9.795187 25 6 0 1.272348 7.312805 11.133624 26 6 0 1.105599 6.443579 12.224730 27 6 0 0.753358 6.931363 13.475730 28 6 0 0.561088 8.310662 13.660434 29 6 0 0.728409 9.188522 12.576302 30 6 0 1.080409 8.691470 11.329050 31 6 0 0.197579 8.817601 14.950072 32 1 0 5.027263 8.052454 0.470657 33 1 0 4.549160 5.066755 3.345267 34 1 0 1.503171 6.314260 2.944153 35 1 0 -0.026825 10.013322 1.445170 36 1 0 2.533489 8.883663 6.624329 37 1 0 1.629080 4.602837 10.060803 38 1 0 1.256226 5.376290 12.107565 39 1 0 0.627630 6.254373 14.313079 40 1 0 0.580644 10.252977 12.719776 41 1 0 1.211073 9.362321 10.488660 42 1 0 4.682683 8.520655 5.033634 43 1 0 4.975422 6.815318 5.490885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.341309 0.000000 3 F 5.575940 5.467636 0.000000 4 O 2.832422 4.979984 4.254738 0.000000 5 H 2.802461 4.627097 4.544633 0.965923 0.000000 6 N 6.851622 4.872807 5.705342 4.144594 4.715321 7 N 6.524348 4.936523 3.772806 4.013662 4.672687 8 N 5.324485 5.106785 3.855210 2.854425 3.641299 9 N 2.619512 7.907641 4.539805 4.231309 4.237508 10 N 9.387461 15.027107 11.331390 11.773803 11.643528 11 C 7.274558 4.763535 4.969926 4.573032 5.155546 12 C 5.590969 5.060945 5.082586 2.990788 3.694974 13 C 4.269162 5.682567 3.129136 2.350004 3.203103 14 C 3.360266 4.930534 2.854668 1.423840 1.960828 15 C 4.612770 3.631103 2.377112 2.478879 2.572270 16 C 5.231932 2.354742 3.647665 2.814829 2.635657 17 C 6.533380 1.348588 4.119929 4.204826 3.960832 18 C 7.216894 2.379219 3.656854 5.093755 4.922319 19 C 6.755280 3.604931 2.385282 4.869220 4.846622 20 C 5.560032 4.103642 1.368961 3.775413 3.893585 21 C 2.838761 5.939571 2.742692 2.414341 2.676622 22 C 1.798365 6.883014 4.024234 2.893371 2.969068 23 C 1.710812 8.736821 6.462033 4.488716 4.384855 24 C 2.577977 8.863702 5.880119 4.939016 4.869076 25 C 4.014292 10.116810 6.850707 6.399354 6.305330 26 C 4.710622 11.229265 8.218260 7.358964 7.234647 27 C 6.091507 12.420416 9.215948 8.699179 8.566371 28 C 6.800695 12.617539 9.052559 9.187628 9.069504 29 C 6.343293 11.643806 7.833166 8.443975 8.352730 30 C 5.031470 10.367815 6.638504 7.057310 6.981977 31 C 8.227672 13.938850 10.291197 10.614241 10.488695 32 H 8.313036 4.956367 5.537180 5.588601 6.108975 33 H 5.027609 5.486616 5.646640 2.650479 3.339773 34 H 5.004972 2.561897 4.539834 2.472754 2.216061 35 H 8.219511 2.611744 4.558979 6.134512 5.903286 36 H 3.785212 6.207509 2.008160 3.391387 3.636159 37 H 2.443585 9.531809 7.534365 5.267939 5.122629 38 H 4.421046 11.272142 8.626614 7.208549 7.074403 39 H 6.778972 13.293898 10.248303 9.486975 9.339957 40 H 7.176986 11.984072 7.954569 9.069922 8.990957 41 H 4.980198 9.662872 5.687529 6.618087 6.574456 42 H 4.907916 6.113787 2.523025 3.303677 4.069975 43 H 3.901026 6.568299 4.021511 2.497275 3.439436 6 7 8 9 10 6 N 0.000000 7 N 2.273984 0.000000 8 N 2.195604 1.363460 0.000000 9 N 7.996380 6.911001 6.038889 0.000000 10 N 15.592755 14.343436 13.562088 7.624003 0.000000 11 C 1.366880 1.324016 2.089158 7.978593 15.508080 12 C 1.321034 2.223605 1.354935 6.811358 14.380079 13 C 3.600465 2.438631 1.442399 4.690122 12.146437 14 C 4.274063 3.360914 2.455767 3.789245 11.401858 15 C 4.248967 3.163532 2.831969 4.701880 12.134464 16 C 3.937802 3.512959 3.271658 5.757114 13.153246 17 C 4.552236 4.074123 4.245056 6.819035 13.988342 18 C 5.398472 4.383112 4.826364 6.999291 13.871831 19 C 5.562673 4.048329 4.479968 6.157519 12.933039 20 C 5.055093 3.437940 3.552578 5.000201 12.064465 21 C 5.722850 4.569195 3.761197 2.386307 9.953236 22 C 6.724704 5.821405 4.853400 1.341154 8.925368 23 C 8.513501 7.998171 6.855938 2.314138 7.788631 24 C 8.889461 8.019720 7.026667 1.350457 6.878638 25 C 10.311915 9.318192 8.388070 2.444780 5.404060 26 C 11.335763 10.500247 9.487230 3.730619 4.840944 27 C 12.652515 11.715752 10.753129 4.873228 3.515363 28 C 13.042928 11.887102 11.048505 5.077338 2.595794 29 C 12.169083 10.860936 10.124712 4.224592 3.520073 30 C 10.796268 9.541778 8.772186 2.836884 4.844888 31 C 14.447938 13.235823 12.431305 6.477801 1.163213 32 H 2.156839 2.101394 3.131427 8.909057 16.393291 33 H 2.154035 3.247610 2.137237 6.615284 14.106505 34 H 3.625159 3.817340 3.318248 6.021035 13.470271 35 H 6.192381 5.267338 5.826734 7.936077 14.574007 36 H 6.215254 4.705909 4.167733 2.562008 9.741882 37 H 9.254985 8.909126 7.712310 3.348663 7.721271 38 H 11.201817 10.574333 9.469379 4.089757 5.639105 39 H 13.464277 12.628094 11.615525 5.837535 3.493458 40 H 12.651195 11.193902 10.568839 4.860960 3.501056 41 H 10.180389 8.783433 8.122078 2.468411 5.664110 42 H 4.221861 2.502456 2.055221 4.768108 11.981914 43 H 4.020409 3.255263 2.089910 4.617761 11.914372 11 12 13 14 15 11 C 0.000000 12 C 2.097771 0.000000 13 C 3.472372 2.527638 0.000000 14 C 4.263080 3.212147 1.548766 0.000000 15 C 3.961573 3.587260 2.536283 1.571299 0.000000 16 C 3.854507 3.550317 3.477997 2.577149 1.399453 17 C 4.239706 4.519007 4.623592 3.852287 2.408138 18 C 4.756731 5.396534 5.058888 4.383420 2.813232 19 C 4.779608 5.356598 4.416129 3.836288 2.392169 20 C 4.404339 4.563379 3.190043 2.580980 1.397705 21 C 5.618843 4.626178 2.512702 1.479254 2.459228 22 C 6.803495 5.527830 3.578247 2.576916 3.668559 23 C 8.854043 7.241831 5.655303 4.769528 5.932473 24 C 9.020738 7.647854 5.701754 4.815658 5.835490 25 C 10.376659 9.076535 7.021243 6.181631 7.106218 26 C 11.509361 10.067320 8.144364 7.327531 8.329033 27 C 12.768824 11.390701 9.381492 8.585722 9.522456 28 C 13.014791 11.820667 9.645788 8.866179 9.667772 29 C 12.029337 10.994471 8.721954 7.949453 8.640507 30 C 10.687048 9.619127 7.378975 6.574461 7.309426 31 C 14.386046 13.231267 11.020178 10.261658 11.021493 32 H 1.080669 3.139660 4.459787 5.215856 4.705585 33 H 3.158112 1.079465 2.853843 3.312048 3.984647 34 H 3.920900 3.192981 3.660171 2.799723 2.176157 35 H 5.510989 6.334467 6.129130 5.466009 3.894838 36 H 5.877535 5.229820 2.929489 2.192873 2.687335 37 H 9.700041 7.977653 6.568948 5.720209 6.899557 38 H 11.502487 9.914926 8.186170 7.380274 8.475598 39 H 13.648654 12.185761 10.261730 9.477155 10.459605 40 H 12.402564 11.523993 9.174529 8.437470 9.001850 41 H 9.963285 9.059344 6.743937 5.954669 6.561218 42 H 3.756320 3.350645 1.087152 2.175637 2.831069 43 H 4.141883 2.804550 1.092702 2.153631 3.474191 16 17 18 19 20 16 C 0.000000 17 C 1.390404 0.000000 18 C 2.438671 1.402683 0.000000 19 C 2.756463 2.366639 1.374313 0.000000 20 C 2.407993 2.755124 2.407296 1.364678 0.000000 21 C 3.644402 4.781841 5.050849 4.253798 2.953438 22 C 4.654739 5.836830 6.203291 5.485884 4.253140 23 C 6.665081 7.882073 8.408817 7.826342 6.653881 24 C 6.760414 7.873347 8.169309 7.417763 6.273708 25 C 8.072682 9.103444 9.271637 8.448042 7.372985 26 C 9.215778 10.286520 10.542356 9.779285 8.696470 27 C 10.444219 11.456289 11.617172 10.804580 9.773277 28 C 10.672542 11.583652 11.574585 10.671523 9.717665 29 C 9.707467 10.551651 10.433802 9.468985 8.556173 30 C 8.375702 9.273204 9.228281 8.287090 7.308850 31 C 12.035382 12.901333 12.827951 11.902327 10.998604 32 H 4.493468 4.570430 4.926566 5.059845 4.944365 33 H 3.907061 5.028651 6.041428 6.029643 5.140790 34 H 1.081684 2.129202 3.402368 3.835804 3.402859 35 H 3.406648 2.152807 1.087181 2.175696 3.404981 36 H 4.021684 4.942868 4.904533 3.877542 2.623988 37 H 7.534320 8.760986 9.361749 8.843314 7.686907 38 H 9.266977 10.405384 10.799660 10.125092 9.004872 39 H 11.334837 12.373324 12.591950 11.817206 10.775325 40 H 10.108480 10.854961 10.598597 9.575068 8.751826 41 H 7.687328 8.514028 8.362436 7.358233 6.418273 42 H 3.979022 4.935551 5.072818 4.193213 2.981313 43 H 4.345098 5.582175 6.107724 5.476184 4.209615 21 22 23 24 25 21 C 0.000000 22 C 1.386370 0.000000 23 C 3.824023 2.452360 0.000000 24 C 3.550313 2.240381 1.397467 0.000000 25 C 4.823309 3.619127 2.553705 1.474793 0.000000 26 C 6.051355 4.755159 3.027582 2.515899 1.404946 27 C 7.248041 6.012000 4.414632 3.788162 2.429056 28 C 7.439957 6.355514 5.231963 4.282864 2.808270 29 C 6.483514 5.560001 4.976592 3.768025 2.428066 30 C 5.115848 4.172549 3.798588 2.487023 1.405613 31 C 8.820849 7.771512 6.639364 5.715429 4.240851 32 H 6.532981 7.769283 9.880143 9.996603 11.328960 33 H 4.641583 5.299205 6.705115 7.287724 8.743040 34 H 3.997257 4.811629 6.552802 6.870809 8.253351 35 H 6.086437 7.204014 9.367074 9.095653 10.141340 36 H 1.083279 2.090030 4.485714 3.888789 4.938806 37 H 4.871532 3.515178 1.080169 2.229282 2.936346 38 H 6.239654 4.874673 2.722629 2.751292 2.167698 39 H 8.186374 6.904074 5.070473 4.664427 3.412459 40 H 6.959106 6.197448 5.921525 4.635960 3.411590 41 H 4.477028 3.774126 4.069364 2.673900 2.149476 42 H 2.698196 3.876564 6.093176 5.900890 7.092189 43 H 2.821271 3.523967 5.254226 5.443862 6.767625 26 27 28 29 30 26 C 0.000000 27 C 1.388167 0.000000 28 C 2.417382 1.404830 0.000000 29 C 2.792953 2.429889 1.404983 0.000000 30 C 2.419895 2.795206 2.418690 1.388022 0.000000 31 C 3.726656 2.457736 1.432582 2.460517 3.729222 32 H 12.495046 13.735176 13.927800 12.896413 11.571115 33 H 9.622818 10.977758 11.525204 10.807365 9.429294 34 H 9.289989 10.576255 10.941290 10.081664 8.725615 35 H 11.411589 12.443534 12.347363 11.187170 10.033162 36 H 6.273545 7.343163 7.329766 6.227137 4.927756 37 H 2.888762 4.225003 5.276923 5.307302 4.315832 38 H 1.084216 2.131433 3.391925 3.877038 3.409900 39 H 2.150687 1.084101 2.158401 3.411126 3.879289 40 H 3.877133 3.410926 2.158196 1.084197 2.149928 41 H 3.397663 3.878356 3.404206 2.149749 1.083222 42 H 8.295880 9.446397 9.563122 8.542492 7.255192 43 H 7.775499 9.033108 9.405526 8.594903 7.264657 31 32 33 34 35 31 C 0.000000 32 H 15.282826 0.000000 33 H 12.949000 4.172094 0.000000 34 H 12.333425 4.643138 3.315903 0.000000 35 H 13.559590 5.508038 7.001324 4.274447 0.000000 36 H 8.647475 6.691600 5.420698 4.605115 5.886852 37 H 6.611987 10.743296 7.337609 7.320623 10.307497 38 H 4.587287 12.521989 9.365741 9.214602 11.697647 39 H 2.675974 14.635660 11.708191 11.402747 13.421665 40 H 2.679788 13.215735 11.424861 10.579573 11.293503 41 H 4.607394 10.799975 8.979020 8.142211 9.151006 42 H 10.887610 4.599860 3.846796 4.398114 6.106111 43 H 10.784856 5.170676 2.800509 4.335139 7.184533 36 37 38 39 40 36 H 0.000000 37 H 5.563522 0.000000 38 H 6.633170 2.219569 0.000000 39 H 8.346397 4.670367 2.455699 0.000000 40 H 6.545464 6.331938 4.961179 4.304609 0.000000 41 H 4.112293 4.796924 4.302481 4.962452 2.483664 42 H 2.698354 7.067262 8.465703 10.377263 8.882817 43 H 3.394964 6.080889 7.725521 9.851348 9.131727 41 42 43 41 H 0.000000 42 H 6.520566 0.000000 43 H 6.755391 1.789678 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): 0.3447395 0.0574359 0.0543509 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 2807.3891700709 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2807.3403623025 Hartrees. 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 Initial guess from the checkpoint file: "/tmp/Gau-27449.chk" B after Tr= 0.051977 -0.004791 -0.000113 Rot= 0.999999 -0.000189 0.000632 -0.001493 Ang= -0.19 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. EnCoef did 5 forward-backward iterations SCF Done: E(RB3LYP) = -1754.77092597 A.U. after 18 cycles NFock= 18 Conv=0.37D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000172048 -0.000175095 0.000274586 2 9 -0.000052050 0.000166081 0.000114407 3 9 0.002850376 0.004685861 -0.003585248 4 8 0.001198561 0.000269393 0.000087320 5 1 -0.002898308 -0.000129065 -0.000713623 6 7 -0.000217360 0.000077812 -0.000657830 7 7 0.000096997 -0.000684226 0.000201355 8 7 0.004855829 0.000497051 -0.000352104 9 7 -0.000045704 -0.000379422 0.000520874 10 7 -0.000051014 0.000071277 0.000199853 11 6 0.000048727 -0.000911704 0.000557783 12 6 -0.000630388 0.000667594 -0.001360453 13 6 -0.000665901 0.000398616 -0.001456947 14 6 -0.003020609 0.001503219 0.003302655 15 6 -0.000796844 0.001831154 -0.000403071 16 6 0.000121215 -0.000919904 -0.000221054 17 6 -0.000252099 0.000506632 -0.000270639 18 6 0.000238260 -0.000740788 0.000266260 19 6 -0.000089751 0.000878353 0.000331210 20 6 -0.002001015 -0.001967520 -0.001673554 21 6 -0.000178472 -0.003391213 0.003669991 22 6 0.000874903 -0.000202471 -0.000421436 23 6 -0.000024356 0.000107750 -0.000225372 24 6 0.000076777 -0.000009259 -0.000308516 25 6 -0.000047216 0.000017638 0.000094204 26 6 -0.000019077 0.000318548 0.000003265 27 6 0.000005799 0.000221414 -0.000106805 28 6 -0.000031056 0.000047361 0.000134579 29 6 0.000010130 -0.000218184 0.000049135 30 6 -0.000008944 -0.000219603 0.000035112 31 6 -0.000022879 0.000030813 0.000048617 32 1 0.000116770 -0.000011364 -0.000186353 33 1 0.000786794 -0.000196811 -0.000144516 34 1 -0.000011402 -0.000628252 0.001225560 35 1 0.000052177 0.000300411 -0.000405116 36 1 -0.000896327 -0.002666838 0.001240288 37 1 -0.000049023 -0.000201045 0.000104784 38 1 0.000066452 -0.000303657 -0.000078581 39 1 -0.000037491 -0.000115925 0.000205638 40 1 -0.000042436 0.000228927 0.000075599 41 1 0.000040063 0.000069974 -0.000189186 42 1 0.000169701 0.000988325 0.000039447 43 1 0.000652240 0.000188142 -0.000022117 ------------------------------------------------------------------- Cartesian Forces: Max 0.004855829 RMS 0.001134704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012455583 RMS 0.001974661 Search for a local minimum. Step number 3 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.50D-03 DEPred=-6.48D-04 R=-2.32D+00 Trust test=-2.32D+00 RLast= 4.27D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00939 0.01040 0.01066 0.01080 Eigenvalues --- 0.01345 0.01398 0.01466 0.01489 0.01494 Eigenvalues --- 0.01649 0.01649 0.01731 0.01760 0.01872 Eigenvalues --- 0.01963 0.02020 0.02021 0.02050 0.02086 Eigenvalues --- 0.02093 0.02111 0.02129 0.02130 0.02137 Eigenvalues --- 0.02156 0.02163 0.02166 0.02179 0.02230 Eigenvalues --- 0.02246 0.02253 0.02388 0.02413 0.02451 Eigenvalues --- 0.02485 0.03254 0.04527 0.05531 0.06419 Eigenvalues --- 0.06950 0.07499 0.09079 0.12569 0.15834 Eigenvalues --- 0.15946 0.15971 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16043 Eigenvalues --- 0.16680 0.19612 0.21634 0.22000 0.22215 Eigenvalues --- 0.22965 0.23131 0.23333 0.23484 0.23648 Eigenvalues --- 0.23960 0.23992 0.24755 0.24931 0.24954 Eigenvalues --- 0.24962 0.24981 0.24993 0.24998 0.25000 Eigenvalues --- 0.25000 0.25433 0.26241 0.27096 0.32278 Eigenvalues --- 0.33860 0.34320 0.34661 0.34993 0.34997 Eigenvalues --- 0.35101 0.35337 0.35383 0.35397 0.35525 Eigenvalues --- 0.35612 0.35798 0.35865 0.35928 0.36622 Eigenvalues --- 0.38842 0.40532 0.41142 0.41811 0.41871 Eigenvalues --- 0.42518 0.43503 0.44066 0.44758 0.44783 Eigenvalues --- 0.45585 0.45778 0.46081 0.46351 0.47552 Eigenvalues --- 0.47623 0.49143 0.49980 0.51062 0.51325 Eigenvalues --- 0.52477 0.52747 0.53003 0.55034 0.55289 Eigenvalues --- 0.57565 0.61102 1.25594 RFO step: Lambda=-6.88386097D-04 EMin= 2.39116215D-03 Quartic linear search produced a step of -0.77890. Iteration 1 RMS(Cart)= 0.09364090 RMS(Int)= 0.00295678 Iteration 2 RMS(Cart)= 0.00534220 RMS(Int)= 0.00004247 Iteration 3 RMS(Cart)= 0.00001784 RMS(Int)= 0.00004173 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.39842 0.00028 -0.00117 0.00062 -0.00055 3.39787 R2 3.23297 -0.00001 -0.00028 0.00042 0.00014 3.23310 R3 2.54846 -0.00015 0.00012 -0.00017 -0.00005 2.54841 R4 2.58696 0.00133 0.00004 0.00001 0.00005 2.58701 R5 1.82533 0.00288 0.00376 -0.00038 0.00338 1.82871 R6 2.69067 0.00014 0.00047 -0.00057 -0.00010 2.69057 R7 2.58303 -0.00087 -0.00079 -0.00071 -0.00147 2.58155 R8 2.49639 -0.00001 -0.00078 0.00087 0.00009 2.49648 R9 2.57657 -0.00057 0.00064 -0.00105 -0.00043 2.57613 R10 2.50203 0.00020 -0.00076 0.00099 0.00025 2.50228 R11 2.56046 0.00102 0.00045 0.00070 0.00112 2.56157 R12 2.72574 0.00289 0.00113 0.00462 0.00575 2.73149 R13 2.53441 0.00042 0.00004 0.00024 0.00028 2.53469 R14 2.55199 -0.00002 -0.00016 0.00034 0.00018 2.55217 R15 2.19815 0.00022 0.00010 0.00002 0.00012 2.19828 R16 2.04217 0.00017 0.00059 -0.00022 0.00037 2.04254 R17 2.03989 0.00001 0.00078 -0.00073 0.00005 2.03994 R18 2.92674 0.00588 0.00041 0.01687 0.01728 2.94402 R19 2.05442 0.00099 0.00139 -0.00177 -0.00038 2.05404 R20 2.06491 0.00022 0.00105 -0.00065 0.00039 2.06530 R21 2.96933 0.00514 0.00198 0.00783 0.00981 2.97914 R22 2.79538 0.00255 0.00281 -0.00134 0.00147 2.79685 R23 2.64458 0.00058 0.00135 -0.00023 0.00113 2.64571 R24 2.64128 0.00423 0.00002 0.00420 0.00422 2.64550 R25 2.62748 0.00016 0.00042 -0.00018 0.00024 2.62772 R26 2.04409 0.00049 0.00091 -0.00024 0.00067 2.04476 R27 2.65069 -0.00109 -0.00038 -0.00065 -0.00104 2.64965 R28 2.59708 -0.00052 0.00019 -0.00096 -0.00078 2.59629 R29 2.05447 0.00037 0.00073 -0.00005 0.00069 2.05516 R30 2.57887 0.00036 0.00055 -0.00078 -0.00023 2.57863 R31 2.61986 0.00058 0.00104 -0.00003 0.00101 2.62087 R32 2.04710 -0.00251 0.00032 -0.00142 -0.00109 2.04601 R33 2.64083 0.00003 -0.00012 -0.00005 -0.00017 2.64066 R34 2.04122 0.00023 0.00054 -0.00011 0.00043 2.04165 R35 2.78695 0.00051 0.00081 0.00027 0.00108 2.78804 R36 2.65496 0.00009 -0.00001 0.00017 0.00016 2.65512 R37 2.65622 0.00001 -0.00008 0.00008 -0.00000 2.65622 R38 2.62326 0.00035 0.00027 0.00025 0.00052 2.62378 R39 2.04887 0.00032 0.00075 -0.00012 0.00063 2.04950 R40 2.65474 0.00007 0.00013 -0.00002 0.00010 2.65485 R41 2.04865 0.00024 0.00052 -0.00004 0.00048 2.04913 R42 2.65503 0.00007 0.00016 -0.00007 0.00009 2.65512 R43 2.70719 0.00028 0.00033 0.00015 0.00047 2.70766 R44 2.62298 0.00034 0.00029 0.00022 0.00050 2.62348 R45 2.04884 0.00024 0.00053 -0.00004 0.00049 2.04933 R46 2.04699 0.00019 0.00041 -0.00003 0.00037 2.04736 A1 1.54692 0.00026 0.00032 0.00005 0.00037 1.54729 A2 1.89818 -0.00066 -0.00252 0.00165 -0.00088 1.89730 A3 1.79052 -0.00053 -0.00048 -0.00170 -0.00218 1.78834 A4 1.78077 0.00051 -0.00020 0.00210 0.00184 1.78261 A5 1.91579 -0.00108 -0.00090 -0.00288 -0.00372 1.91207 A6 2.10639 -0.00028 -0.00062 0.00152 0.00108 2.10747 A7 2.25568 0.00136 0.00375 -0.00047 0.00345 2.25913 A8 1.96669 0.00038 0.00027 0.00039 0.00066 1.96735 A9 2.01322 0.00037 0.00088 -0.00016 0.00071 2.01393 A10 2.14947 -0.00029 -0.00060 -0.00029 -0.00090 2.14857 A11 2.12049 -0.00008 -0.00027 0.00041 0.00013 2.12062 A12 1.92442 0.00073 0.00067 0.00276 0.00339 1.92781 A13 2.22233 -0.00065 -0.00327 0.00029 -0.00294 2.21940 A14 2.13599 -0.00007 0.00283 -0.00318 -0.00031 2.13568 A15 1.92546 0.00846 0.01256 0.01370 0.02623 1.95169 A16 1.88240 -0.00238 -0.00371 0.00079 -0.00310 1.87930 A17 1.92496 -0.00286 -0.00198 -0.01024 -0.01217 1.91279 A18 1.92020 -0.00243 -0.00397 0.00535 0.00128 1.92148 A19 1.88481 -0.00170 0.00006 -0.00606 -0.00590 1.87891 A20 1.92635 0.00098 -0.00297 -0.00340 -0.00641 1.91993 A21 1.82205 0.00376 0.00394 -0.00415 -0.00014 1.82192 A22 1.94811 -0.00352 -0.00117 -0.00935 -0.01051 1.93760 A23 1.96388 -0.00422 -0.00150 -0.01622 -0.01773 1.94615 A24 1.89817 -0.00194 0.00524 0.01319 0.01837 1.91654 A25 1.95720 -0.00138 -0.00596 0.01001 0.00388 1.96108 A26 1.87459 0.00694 -0.00037 0.00711 0.00651 1.88110 A27 2.09841 -0.01014 0.00061 -0.01201 -0.01148 2.08694 A28 2.10565 0.01246 0.00144 0.01512 0.01652 2.12217 A29 2.07396 -0.00238 -0.00165 -0.00169 -0.00338 2.07058 A30 2.08305 0.00174 0.00081 0.00225 0.00307 2.08612 A31 2.13039 -0.00192 -0.00033 -0.00214 -0.00247 2.12793 A32 2.06631 0.00025 0.00007 -0.00030 -0.00023 2.06608 A33 2.06927 0.00014 -0.00008 0.00076 0.00068 2.06994 A34 2.08916 -0.00016 0.00018 -0.00048 -0.00030 2.08886 A35 2.12308 0.00002 -0.00017 -0.00028 -0.00044 2.12264 A36 2.04040 -0.00016 -0.00020 -0.00065 -0.00086 2.03954 A37 2.07936 0.00021 0.00153 -0.00079 0.00075 2.08011 A38 2.16096 -0.00001 -0.00100 0.00086 -0.00013 2.16083 A39 2.14709 0.00111 -0.00009 0.00274 0.00264 2.14973 A40 2.06733 0.00600 0.00000 0.00839 0.00841 2.07574 A41 2.12086 -0.00578 -0.00141 -0.00710 -0.00848 2.11238 A42 2.09413 -0.00036 0.00078 -0.00113 -0.00033 2.09381 A43 2.23560 -0.00209 0.00191 -0.00439 -0.00248 2.23311 A44 2.03924 0.00280 0.00056 0.00229 0.00285 2.04209 A45 2.00835 -0.00071 -0.00247 0.00211 -0.00036 2.00798 A46 1.95970 -0.00053 -0.00020 -0.00038 -0.00058 1.95912 A47 2.19207 0.00020 0.00043 -0.00185 -0.00142 2.19065 A48 2.13030 0.00034 -0.00017 0.00236 0.00219 2.13249 A49 1.94913 -0.00002 -0.00010 0.00014 0.00004 1.94916 A50 2.10364 -0.00002 -0.00086 0.00048 -0.00037 2.10326 A51 2.23038 0.00004 0.00097 -0.00064 0.00033 2.23071 A52 2.00229 -0.00010 -0.00030 -0.00021 -0.00051 2.00179 A53 2.09050 -0.00009 -0.00038 0.00026 -0.00013 2.09038 A54 2.19034 0.00019 0.00068 -0.00005 0.00063 2.19097 A55 2.12500 0.00029 0.00036 0.00047 0.00083 2.12584 A56 2.08371 -0.00007 0.00009 -0.00020 -0.00012 2.08360 A57 2.07447 -0.00022 -0.00045 -0.00027 -0.00072 2.07375 A58 2.10900 0.00009 0.00020 0.00012 0.00032 2.10932 A59 2.10438 -0.00010 -0.00043 0.00004 -0.00039 2.10398 A60 2.06979 0.00000 0.00023 -0.00016 0.00007 2.06986 A61 2.09234 0.00012 0.00039 -0.00002 0.00037 2.09271 A62 2.10141 -0.00002 -0.00026 0.00024 -0.00001 2.10140 A63 2.08943 -0.00010 -0.00014 -0.00023 -0.00036 2.08907 A64 2.08945 -0.00023 -0.00074 0.00002 -0.00071 2.08874 A65 2.09500 0.00011 0.00037 -0.00001 0.00036 2.09535 A66 2.09874 0.00012 0.00037 -0.00001 0.00036 2.09909 A67 2.09420 0.00010 0.00036 -0.00005 0.00032 2.09452 A68 2.08875 -0.00010 -0.00022 -0.00016 -0.00037 2.08837 A69 2.10024 -0.00001 -0.00015 0.00020 0.00006 2.10030 A70 2.10691 0.00013 0.00023 0.00019 0.00042 2.10733 A71 2.07499 -0.00013 -0.00014 -0.00034 -0.00048 2.07451 A72 2.10129 0.00000 -0.00009 0.00015 0.00005 2.10134 A73 3.14005 -0.00001 -0.00018 0.00030 0.00012 3.14017 A74 3.14126 0.00001 0.00010 -0.00009 0.00001 3.14126 D1 -0.00357 0.00001 0.00091 -0.00264 -0.00173 -0.00530 D2 3.08781 0.00016 0.00243 0.00059 0.00301 3.09082 D3 -0.00276 -0.00001 -0.00102 0.00219 0.00117 -0.00159 D4 3.12996 -0.00002 0.00017 0.00020 0.00037 3.13033 D5 -2.92606 0.00050 0.00549 -0.01150 -0.00599 -2.93205 D6 -0.87859 -0.00135 0.01342 -0.00290 0.01044 -0.86815 D7 1.23050 0.00211 0.01105 -0.01194 -0.00083 1.22967 D8 0.00379 -0.00006 -0.00209 0.00510 0.00303 0.00682 D9 3.14055 -0.00011 0.00059 -0.00514 -0.00455 3.13600 D10 -0.00857 0.00009 -0.00034 0.00421 0.00387 -0.00469 D11 3.10154 0.00046 0.00979 -0.00049 0.00932 3.11086 D12 -0.00770 0.00006 -0.00349 0.01374 0.01025 0.00255 D13 -3.04847 -0.00009 -0.02888 0.03111 0.00217 -3.04630 D14 0.00241 0.00000 0.00349 -0.01177 -0.00831 -0.00589 D15 -3.13444 0.00005 0.00087 -0.00171 -0.00085 -3.13529 D16 0.01080 -0.00010 0.00251 -0.01182 -0.00931 0.00149 D17 -3.10114 -0.00044 -0.00695 -0.00746 -0.01439 -3.11553 D18 3.04040 -0.00008 0.03046 -0.03098 -0.00055 3.03985 D19 -0.07155 -0.00042 0.02100 -0.02662 -0.00563 -0.07718 D20 1.76283 -0.00033 0.00679 0.00563 0.01246 1.77528 D21 -0.33482 -0.00088 0.00655 -0.00943 -0.00288 -0.33770 D22 -2.43965 0.00110 0.01360 0.00030 0.01384 -2.42581 D23 -1.25615 -0.00032 -0.02383 0.02686 0.00308 -1.25307 D24 2.92939 -0.00087 -0.02407 0.01180 -0.01226 2.91713 D25 0.82456 0.00111 -0.01702 0.02153 0.00446 0.82902 D26 0.00916 0.00000 -0.00053 0.00237 0.00184 0.01100 D27 -3.08425 -0.00014 -0.00201 -0.00059 -0.00261 -3.08686 D28 -0.01161 -0.00002 -0.00027 -0.00069 -0.00095 -0.01257 D29 3.13985 -0.00000 -0.00027 -0.00034 -0.00061 3.13923 D30 1.19723 -0.00012 -0.00994 -0.02057 -0.03055 1.16668 D31 -0.88436 0.00290 -0.01329 -0.01388 -0.02719 -0.91155 D32 -2.95494 -0.00361 -0.01258 -0.03735 -0.05000 -3.00494 D33 -3.01121 0.00068 -0.00924 -0.00775 -0.01695 -3.02816 D34 1.19039 0.00370 -0.01259 -0.00107 -0.01359 1.17679 D35 -0.88020 -0.00281 -0.01187 -0.02454 -0.03640 -0.91660 D36 -0.90771 -0.00061 -0.01515 -0.01245 -0.02759 -0.93529 D37 -2.98930 0.00241 -0.01849 -0.00577 -0.02423 -3.01353 D38 1.22330 -0.00410 -0.01778 -0.02923 -0.04704 1.17626 D39 -0.20574 0.00177 0.12926 -0.01477 0.11452 -0.09123 D40 3.04610 0.00266 0.12504 -0.02977 0.09528 3.14138 D41 1.79521 0.00323 0.13652 -0.01718 0.11927 1.91448 D42 -1.23613 0.00412 0.13229 -0.03217 0.10003 -1.13610 D43 -2.36615 0.00456 0.13214 0.00667 0.13888 -2.22726 D44 0.88570 0.00545 0.12792 -0.00832 0.11965 1.00534 D45 0.13872 0.00137 0.00051 0.00002 0.00053 0.13925 D46 -3.00378 0.00132 0.00347 -0.00090 0.00257 -3.00120 D47 -1.90927 0.00034 0.00052 0.00943 0.00994 -1.89932 D48 1.23142 0.00030 0.00347 0.00852 0.01198 1.24340 D49 2.28947 -0.00094 -0.00218 -0.01727 -0.01945 2.27001 D50 -0.85303 -0.00098 0.00077 -0.01819 -0.01741 -0.87045 D51 -3.05901 -0.00072 -0.01370 0.00483 -0.00870 -3.06771 D52 -0.00782 0.00021 -0.00617 0.00236 -0.00368 -0.01150 D53 -0.02568 -0.00065 -0.00938 0.02063 0.01124 -0.01444 D54 3.02550 0.00028 -0.00184 0.01816 0.01626 3.04176 D55 0.01223 0.00270 0.02416 -0.00764 0.01664 0.02886 D56 3.11002 -0.00097 0.01068 -0.00371 0.00710 3.11713 D57 -3.02064 0.00408 0.01987 -0.02176 -0.00190 -3.02254 D58 0.07716 0.00041 0.00639 -0.01783 -0.01144 0.06572 D59 -3.13788 0.00042 0.00554 -0.00752 -0.00200 -3.13988 D60 -0.05866 0.00025 0.00426 -0.00748 -0.00321 -0.06186 D61 0.09079 -0.00036 -0.00170 -0.00504 -0.00672 0.08408 D62 -3.11317 -0.00053 -0.00298 -0.00500 -0.00793 -3.12109 D63 -3.11554 0.00022 0.00265 -0.00866 -0.00601 -3.12155 D64 0.09849 -0.00036 -0.00246 -0.00014 -0.00259 0.09590 D65 0.08912 0.00038 0.00395 -0.00874 -0.00482 0.08430 D66 -2.98004 -0.00020 -0.00116 -0.00022 -0.00140 -2.98144 D67 -0.03654 -0.00059 -0.00726 0.01201 0.00476 -0.03177 D68 3.02890 0.00002 -0.00177 0.00298 0.00121 3.03011 D69 3.05038 -0.00333 -0.01177 0.00561 -0.00605 3.04433 D70 -0.04604 0.00015 0.00208 0.00115 0.00325 -0.04279 D71 0.07204 -0.00020 -0.00123 -0.00438 -0.00561 0.06643 D72 -3.12438 -0.00006 0.00044 -0.00095 -0.00051 -3.12489 D73 -3.06866 -0.00016 -0.00414 -0.00348 -0.00762 -3.07628 D74 0.01810 -0.00002 -0.00247 -0.00005 -0.00252 0.01558 D75 0.00873 0.00002 0.00098 -0.00140 -0.00042 0.00831 D76 3.13981 0.00001 0.00097 -0.00176 -0.00079 3.13902 D77 -3.12319 0.00002 -0.00032 0.00077 0.00045 -3.12273 D78 0.00789 0.00001 -0.00032 0.00040 0.00008 0.00797 D79 -3.07325 0.00003 -0.00233 0.00336 0.00102 -3.07222 D80 0.06797 0.00002 -0.00236 0.00327 0.00091 0.06889 D81 0.07936 0.00004 -0.00233 0.00374 0.00141 0.08077 D82 -3.06261 0.00004 -0.00236 0.00366 0.00130 -3.06131 D83 -3.13850 -0.00001 -0.00021 0.00017 -0.00004 -3.13854 D84 0.01013 -0.00000 -0.00050 0.00056 0.00006 0.01018 D85 0.00346 0.00000 -0.00018 0.00026 0.00007 0.00353 D86 -3.13110 0.00001 -0.00048 0.00065 0.00017 -3.13093 D87 3.13877 0.00001 0.00017 -0.00015 0.00002 3.13879 D88 -0.00206 0.00000 0.00009 -0.00011 -0.00003 -0.00209 D89 -0.00319 -0.00000 0.00014 -0.00023 -0.00009 -0.00328 D90 3.13917 -0.00000 0.00007 -0.00020 -0.00013 3.13903 D91 -0.00125 0.00000 0.00008 -0.00009 -0.00001 -0.00126 D92 -3.14039 0.00000 -0.00003 0.00003 0.00000 -3.14039 D93 3.13344 -0.00001 0.00037 -0.00048 -0.00011 3.13334 D94 -0.00570 -0.00001 0.00026 -0.00036 -0.00009 -0.00579 D95 -0.00128 -0.00000 0.00006 -0.00010 -0.00004 -0.00131 D96 -3.14155 0.00000 -0.00000 -0.00002 -0.00002 -3.14157 D97 3.13788 -0.00000 0.00017 -0.00022 -0.00005 3.13783 D98 -0.00240 0.00000 0.00011 -0.00014 -0.00003 -0.00243 D99 0.00154 -0.00000 -0.00010 0.00012 0.00002 0.00156 D100 -3.14073 0.00000 -0.00005 0.00012 0.00007 -3.14066 D101 -3.14137 -0.00000 -0.00004 0.00004 0.00000 -3.14136 D102 -0.00045 0.00000 0.00001 0.00004 0.00005 -0.00041 D103 0.00071 0.00000 -0.00000 0.00005 0.00004 0.00076 D104 3.14153 0.00000 0.00008 0.00001 0.00009 -3.14157 D105 -3.14020 -0.00000 -0.00005 0.00005 -0.00000 -3.14020 D106 0.00062 0.00000 0.00003 0.00002 0.00004 0.00067 Item Value Threshold Converged? Maximum Force 0.012456 0.000002 NO RMS Force 0.001975 0.000001 NO Maximum Displacement 0.515577 0.000006 NO RMS Displacement 0.095371 0.000004 NO Predicted change in Energy=-5.401898D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.203157 5.331758 7.754042 2 9 0 -0.125155 7.374585 1.272447 3 9 0 2.909493 10.215988 4.825575 4 8 0 2.690192 5.938869 5.064099 5 1 0 1.737720 5.767807 5.062462 6 7 0 4.960392 6.116897 1.568809 7 7 0 4.898731 8.173473 2.537064 8 7 0 4.721154 7.195351 3.469877 9 7 0 1.871129 7.714200 8.789540 10 7 0 -0.099907 9.162097 16.012233 11 6 0 5.031983 7.473112 1.421221 12 6 0 4.760980 5.981566 2.867723 13 6 0 4.415385 7.529841 4.842437 14 6 0 2.901719 7.343549 5.160540 15 6 0 2.033090 8.120322 4.098733 16 6 0 1.285631 7.401283 3.158294 17 6 0 0.590406 8.085668 2.167406 18 6 0 0.557528 9.486822 2.126669 19 6 0 1.326993 10.152833 3.049682 20 6 0 2.071033 9.516262 4.000046 21 6 0 2.540922 7.855787 6.501409 22 6 0 2.198040 7.125507 7.629515 23 6 0 1.763375 5.485106 9.400311 24 6 0 1.636838 6.824452 9.778201 25 6 0 1.267317 7.304597 11.123421 26 6 0 1.094458 6.422105 12.202974 27 6 0 0.742994 6.895128 13.460152 28 6 0 0.557547 8.272798 13.663470 29 6 0 0.731074 9.163792 12.591028 30 6 0 1.082259 8.681431 11.337499 31 6 0 0.194847 8.764484 14.959503 32 1 0 5.197402 7.955288 0.468114 33 1 0 4.618963 5.060933 3.413218 34 1 0 1.291979 6.319671 3.128481 35 1 0 -0.115796 9.981413 1.430419 36 1 0 2.539085 8.930462 6.632974 37 1 0 1.609283 4.607231 10.010921 38 1 0 1.239835 5.355389 12.071709 39 1 0 0.612582 6.207553 14.288438 40 1 0 0.588685 10.227256 12.748562 41 1 0 1.217720 9.362785 10.506114 42 1 0 4.705947 8.564938 5.002470 43 1 0 4.977989 6.875610 5.513191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.183680 0.000000 3 F 5.738513 5.468763 0.000000 4 O 2.800282 4.935999 4.289374 0.000000 5 H 2.766112 4.518435 4.606026 0.967713 0.000000 6 N 6.817323 5.247132 5.622745 4.171637 4.765825 7 N 6.523674 5.241842 3.655984 4.031997 4.707106 8 N 5.307293 5.324241 3.774160 2.871427 3.670843 9 N 2.618879 7.785061 4.801059 4.207324 4.206822 10 N 9.390065 14.847799 11.632218 11.748851 11.610149 11 C 7.258945 5.160224 4.859831 4.594393 5.197968 12 C 5.553452 5.325385 5.019116 3.018949 3.742015 13 C 4.266493 5.778013 3.079510 2.357247 3.212952 14 C 3.355823 4.927493 2.891914 1.423787 1.961498 15 C 4.600685 3.633460 2.384994 2.474359 2.559364 16 C 5.123055 2.355302 3.652303 2.782722 2.549212 17 C 6.433933 1.348561 4.120957 4.172371 3.882030 18 C 7.186096 2.378507 3.653425 5.075896 4.882909 19 C 6.792748 3.603604 2.379514 4.865560 4.842357 20 C 5.623168 4.104853 1.368988 3.783293 3.910337 21 C 2.837939 5.889106 2.918015 2.400565 2.659955 22 C 1.798074 6.772857 4.233121 2.869091 2.940239 23 C 1.710885 8.555633 6.680047 4.457312 4.347127 24 C 2.577998 8.703742 6.136014 4.910863 4.833722 25 C 4.015048 9.949149 7.129923 6.372219 6.270425 26 C 4.712862 11.039524 8.491991 7.330991 7.199223 27 C 6.093923 12.227989 9.501460 8.671777 8.531209 28 C 6.802874 12.442279 9.349653 9.162127 9.035769 29 C 6.344128 11.491069 8.133565 8.419794 8.320178 30 C 5.031688 10.221103 6.935329 7.032967 6.949454 31 C 8.230164 13.761167 10.591160 10.589139 10.455236 32 H 8.302600 5.414221 5.415973 5.610270 6.153252 33 H 4.975160 5.695836 5.611741 2.686324 3.394295 34 H 4.816848 2.562416 4.547281 2.417980 2.059980 35 H 8.184439 2.611627 4.553513 6.117137 5.863594 36 H 3.784219 6.184996 2.248659 3.381394 3.620922 37 H 2.443589 9.328850 7.748322 5.235711 5.084356 38 H 4.423889 11.070881 8.883672 7.179873 7.039000 39 H 6.781981 13.089012 10.530390 9.459232 9.304727 40 H 7.177580 11.846878 8.255907 9.047517 8.960083 41 H 4.979375 9.540276 5.988203 6.595976 6.544281 42 H 4.928343 6.218485 2.446325 3.311088 4.078960 43 H 3.886462 6.653943 3.988686 2.512604 3.453943 6 7 8 9 10 6 N 0.000000 7 N 2.273945 0.000000 8 N 2.198718 1.363230 0.000000 9 N 8.014605 6.962095 6.057282 0.000000 10 N 15.604242 14.406385 13.580184 7.625528 0.000000 11 C 1.366100 1.324147 2.090636 8.021300 15.559132 12 C 1.321082 2.220983 1.355526 6.813309 14.370879 13 C 3.606950 2.441850 1.445441 4.699665 12.157979 14 C 4.317793 3.399920 2.488101 3.790666 11.405092 15 C 4.356985 3.263975 2.911481 4.711141 12.147694 16 C 4.204756 3.746557 3.455765 5.670244 13.047756 17 C 4.830233 4.325045 4.421784 6.755065 13.903758 18 C 5.572505 4.554048 4.938707 7.018660 13.904911 19 C 5.628796 4.115574 4.521459 6.260111 13.078430 20 C 5.080846 3.455326 3.562422 5.121196 12.211922 21 C 5.762648 4.623442 3.792067 2.388350 9.956716 22 C 6.736471 5.858756 4.865549 1.341301 8.927386 23 C 8.482482 8.010114 6.844227 2.313765 7.791636 24 C 8.884862 8.055673 7.031751 1.350553 6.880699 25 C 10.312131 9.363100 8.397479 2.445273 5.405561 26 C 11.319190 10.534211 9.487772 3.731522 4.841954 27 C 12.641049 11.756622 10.757392 4.874236 3.516070 28 C 13.050432 11.943728 11.063717 5.078653 2.596110 29 C 12.192621 10.928508 10.148443 4.225205 3.520678 30 C 10.818690 9.605786 8.794854 2.837242 4.845792 31 C 14.457899 13.296346 12.448339 6.479310 1.163278 32 H 2.155780 2.101753 3.132874 8.964840 16.466254 33 H 2.152551 3.245585 2.137614 6.595094 14.064938 34 H 3.991359 4.098172 3.555644 5.858986 13.266793 35 H 6.381326 5.444152 5.942863 7.952660 14.604822 36 H 6.278905 4.787216 4.216304 2.564418 9.746201 37 H 9.207512 8.910504 7.692032 3.348669 7.725534 38 H 11.168408 10.594270 9.460261 4.090862 5.640361 39 H 13.442493 12.662176 11.614532 5.838818 3.494058 40 H 12.688331 11.272498 10.600176 4.861478 3.501467 41 H 10.218552 8.858333 8.153554 2.468077 5.665136 42 H 4.224651 2.503725 2.055442 4.806439 12.027789 43 H 4.016728 3.247778 2.084065 4.592415 11.884567 11 12 13 14 15 11 C 0.000000 12 C 2.095357 0.000000 13 C 3.476799 2.533000 0.000000 14 C 4.305498 3.250978 1.557909 0.000000 15 C 4.072015 3.678457 2.564585 1.576492 0.000000 16 C 4.130101 3.765379 3.556434 2.573725 1.400049 17 C 4.545286 4.723492 4.700553 3.853798 2.410925 18 C 4.957160 5.523132 5.107664 4.392405 2.816672 19 C 4.853837 5.406001 4.430826 3.850656 2.393779 20 C 4.426288 4.583890 3.186138 2.599513 1.399938 21 C 5.670990 4.652423 2.524290 1.480031 2.469965 22 C 6.833372 5.527380 3.584398 2.576537 3.671960 23 C 8.848833 7.204639 5.655821 4.767106 5.926537 24 C 9.043610 7.630559 5.707860 4.815826 5.838892 25 C 10.408352 9.061603 7.029355 6.182940 7.113232 26 C 11.526271 10.039142 8.150653 7.328788 8.333289 27 C 12.793176 11.365666 9.389054 8.587476 9.528988 28 C 13.058818 11.809604 9.656372 8.868961 9.679084 29 C 12.088044 10.995880 8.734106 7.952179 8.654661 30 C 10.742109 9.620777 7.390650 6.576867 7.322476 31 C 14.434355 13.221398 11.031424 10.264789 11.034057 32 H 1.080866 3.137541 4.463996 5.259586 4.818869 33 H 3.155510 1.079490 2.860003 3.348492 4.064054 34 H 4.269987 3.495179 3.762688 2.787265 2.175541 35 H 5.726368 6.468970 6.179294 5.475173 3.898880 36 H 5.958253 5.273512 2.947586 2.194962 2.708272 37 H 9.680449 7.927627 6.567273 5.716994 6.890239 38 H 11.502088 9.874407 8.189916 7.380982 8.475993 39 H 13.663748 12.152901 10.268236 9.478879 10.464541 40 H 12.475450 11.535377 9.188389 8.440615 9.019148 41 H 10.032684 9.073718 6.757365 5.957209 6.577468 42 H 3.758155 3.351714 1.086952 2.184495 2.856325 43 H 4.135715 2.800876 1.092910 2.157366 3.496059 16 17 18 19 20 16 C 0.000000 17 C 1.390532 0.000000 18 C 2.438003 1.402132 0.000000 19 C 2.754003 2.365194 1.373900 0.000000 20 C 2.408016 2.756343 2.408548 1.364554 0.000000 21 C 3.599826 4.758250 5.072719 4.320239 3.038880 22 C 4.571691 5.774169 6.208736 5.558623 4.347974 23 C 6.546965 7.775197 8.388901 7.893579 6.745942 24 C 6.654266 7.785236 8.173070 7.513128 6.389166 25 C 7.965735 9.015458 9.284797 8.561616 7.501992 26 C 9.099537 10.184996 10.545744 9.887121 8.821311 27 C 10.328549 11.356354 11.627515 10.923899 9.905939 28 C 10.566379 11.497634 11.600501 10.806436 9.859949 29 C 9.611995 10.480174 10.470782 9.610963 8.701994 30 C 8.281276 9.202578 9.260852 8.420975 7.450693 31 C 11.929655 12.816201 12.858263 12.043799 11.144278 32 H 4.779743 4.912129 5.159926 5.145266 4.968438 33 H 4.080849 5.189445 6.143204 6.074263 5.165876 34 H 1.082041 2.129464 3.402042 3.834132 3.403637 35 H 3.406849 2.153072 1.087543 2.175555 3.406108 36 H 3.997867 4.944929 4.954078 3.975341 2.737616 37 H 7.407427 8.640507 9.331560 8.904618 7.774471 38 H 9.145313 10.294241 10.790649 10.218612 9.118963 39 H 11.214191 12.265693 12.596239 11.932528 10.905303 40 H 10.022230 10.795706 10.647714 9.727225 8.901651 41 H 7.605430 8.459232 8.406327 7.498966 6.563583 42 H 4.056309 5.020455 5.131226 4.213326 2.975339 43 H 4.410825 5.648841 6.150401 5.489884 4.208686 21 22 23 24 25 21 C 0.000000 22 C 1.386903 0.000000 23 C 3.824701 2.452665 0.000000 24 C 3.552237 2.241079 1.397376 0.000000 25 C 4.825855 3.620180 2.554550 1.475365 0.000000 26 C 6.054383 4.757016 3.029907 2.517059 1.405029 27 C 7.251173 6.013864 4.417199 3.789553 2.429586 28 C 7.443305 6.357366 5.234479 4.284610 2.809454 29 C 6.486131 5.560864 4.977856 3.768941 2.428587 30 C 5.118315 4.173129 3.799092 2.487435 1.405612 31 C 8.824350 7.773529 6.642230 5.717425 4.242286 32 H 6.592984 7.808353 9.883243 10.031657 11.375612 33 H 4.654717 5.282092 6.646773 7.246798 8.701425 34 H 3.911030 4.661504 6.344648 6.677762 8.055418 35 H 6.106667 7.206860 9.341694 9.095251 10.150499 36 H 1.082700 2.089801 4.486686 3.891244 4.942160 37 H 4.872139 3.515600 1.080395 2.229571 2.937751 38 H 6.242841 4.876942 2.725305 2.752442 2.167814 39 H 8.189810 6.906343 5.073464 4.666036 3.413138 40 H 6.961466 6.198025 5.922724 4.636889 3.412266 41 H 4.478791 3.773760 4.069021 2.673696 2.149341 42 H 2.727095 3.906780 6.122508 5.937704 7.132929 43 H 2.806531 3.502769 5.232298 5.418138 6.740015 26 27 28 29 30 26 C 0.000000 27 C 1.388443 0.000000 28 C 2.417930 1.404886 0.000000 29 C 2.792755 2.429476 1.405031 0.000000 30 C 2.419452 2.794930 2.419183 1.388287 0.000000 31 C 3.727532 2.458254 1.432833 2.461028 3.730056 32 H 12.525644 13.775295 13.990943 12.975886 11.644965 33 H 9.567379 10.923749 11.483851 10.778745 9.402686 34 H 9.077220 10.362237 10.739650 9.896638 8.544580 35 H 11.409704 12.448982 12.370137 11.222517 10.063574 36 H 6.277237 7.347032 7.333954 6.230711 4.931218 37 H 2.892042 4.228726 5.280496 5.309468 4.317020 38 H 1.084550 2.132000 3.392713 3.877173 3.409758 39 H 2.151138 1.084354 2.158437 3.410951 3.879266 40 H 3.877196 3.410754 2.158224 1.084457 2.150417 41 H 3.397371 3.878277 3.404819 2.150183 1.083418 42 H 8.335577 9.488185 9.607678 8.587459 7.299128 43 H 7.748592 9.004985 9.376539 8.565503 7.236039 31 32 33 34 35 31 C 0.000000 32 H 15.351897 0.000000 33 H 12.907587 4.169595 0.000000 34 H 12.130700 5.000513 3.568518 0.000000 35 H 13.587256 5.767261 7.110595 4.274763 0.000000 36 H 8.651826 6.784034 5.446648 4.544554 5.934600 37 H 6.616029 10.730762 7.265928 7.099374 10.270479 38 H 4.588386 12.532567 9.299176 8.995214 11.682247 39 H 2.676327 14.665487 11.646297 11.181179 13.420179 40 H 2.680125 13.312082 11.405380 10.407199 11.342711 41 H 4.608352 10.889462 8.965688 7.980948 9.193977 42 H 10.933085 4.601477 3.848550 4.495357 6.165644 43 H 10.755423 5.163976 2.798542 4.425220 7.229224 36 37 38 39 40 36 H 0.000000 37 H 5.564654 0.000000 38 H 6.636945 2.223303 0.000000 39 H 8.350555 4.674568 2.456322 0.000000 40 H 6.548752 6.334112 4.961574 4.304625 0.000000 41 H 4.115109 4.797273 4.302418 4.962625 2.484264 42 H 2.736319 7.094882 8.502310 10.418354 8.928443 43 H 3.380027 6.059975 7.700586 9.823850 9.102204 41 42 43 41 H 0.000000 42 H 6.564632 0.000000 43 H 6.727180 1.785685 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): 0.3289932 0.0573047 0.0544231 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 2796.7424764230 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2796.6945199412 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-27449.chk" B after Tr= 0.025519 0.000070 -0.004913 Rot= 0.999999 -0.000118 0.000003 -0.001066 Ang= -0.12 deg. B after Tr= -0.027308 0.004476 -0.003989 Rot= 1.000000 0.000106 -0.000599 0.000483 Ang= 0.09 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. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 5 forward-backward iterations EnCoef did 3 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. EnCoef did 4 forward-backward iterations EnCoef did 6 forward-backward iterations SCF Done: E(RB3LYP) = -1754.77247339 A.U. after 15 cycles NFock= 15 Conv=0.76D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000118301 -0.000246828 0.000718223 2 9 -0.000056938 0.000023796 0.000085500 3 9 0.000718562 -0.002017052 0.000318660 4 8 0.001138597 -0.001000577 -0.000631430 5 1 -0.000693531 0.000047448 -0.000187895 6 7 -0.000014764 0.000042293 0.000610609 7 7 -0.002042751 0.000632033 -0.000418421 8 7 0.001500020 0.000593099 0.000266497 9 7 0.000074825 -0.000038608 -0.000116647 10 7 -0.000007795 0.000006306 0.000041387 11 6 0.001045297 0.000032400 0.000718262 12 6 -0.001706257 -0.000556380 -0.000509018 13 6 -0.001007265 -0.000401605 -0.000481135 14 6 -0.000446647 -0.000131897 0.000288056 15 6 0.000236697 0.001277106 0.000125024 16 6 0.000314431 -0.000266547 -0.000740294 17 6 -0.000096786 0.000090096 -0.000127937 18 6 -0.000463368 0.000001872 0.000153197 19 6 -0.000095087 -0.000339131 -0.000486700 20 6 0.000926049 -0.000436814 0.001134717 21 6 0.000983875 0.000726865 -0.000801705 22 6 -0.000072534 0.000103373 0.000371291 23 6 -0.000138435 0.000126972 -0.000082180 24 6 0.000085122 -0.000082339 -0.000044190 25 6 0.000008423 0.000030459 0.000003897 26 6 0.000000765 0.000095125 0.000009365 27 6 0.000011364 0.000054077 -0.000074244 28 6 -0.000003457 -0.000000770 0.000040342 29 6 0.000010707 -0.000060653 -0.000031499 30 6 -0.000031258 -0.000043306 0.000041876 31 6 -0.000009199 0.000023132 0.000006313 32 1 0.000106338 0.000063584 -0.000037909 33 1 0.000273611 -0.000212096 -0.000004200 34 1 0.000050531 0.000102084 -0.000214516 35 1 0.000062710 0.000078349 -0.000167583 36 1 -0.000198959 0.000632306 -0.000171951 37 1 -0.000024730 -0.000065666 0.000054314 38 1 0.000030170 -0.000100153 -0.000031284 39 1 -0.000006686 -0.000043698 0.000046425 40 1 -0.000009494 0.000064664 0.000012543 41 1 0.000013789 0.000031203 -0.000048317 42 1 -0.000521597 0.001100657 -0.000094568 43 1 -0.000062649 0.000064821 0.000457121 ------------------------------------------------------------------- Cartesian Forces: Max 0.002042751 RMS 0.000508321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005229902 RMS 0.000751233 Search for a local minimum. Step number 4 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 DE= -4.43D-05 DEPred=-5.40D-04 R= 8.19D-02 Trust test= 8.19D-02 RLast= 1.85D-01 DXMaxT set to 7.50D-02 ITU= -1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00248 0.00830 0.01008 0.01065 0.01085 Eigenvalues --- 0.01147 0.01385 0.01400 0.01481 0.01504 Eigenvalues --- 0.01649 0.01649 0.01731 0.01760 0.01872 Eigenvalues --- 0.01963 0.02020 0.02021 0.02086 0.02092 Eigenvalues --- 0.02094 0.02129 0.02130 0.02136 0.02156 Eigenvalues --- 0.02163 0.02166 0.02170 0.02215 0.02236 Eigenvalues --- 0.02253 0.02270 0.02388 0.02418 0.02475 Eigenvalues --- 0.02535 0.03561 0.04618 0.05581 0.06949 Eigenvalues --- 0.07082 0.08242 0.09448 0.12749 0.15700 Eigenvalues --- 0.15952 0.15970 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16051 Eigenvalues --- 0.16664 0.20379 0.22000 0.22236 0.22964 Eigenvalues --- 0.23112 0.23329 0.23470 0.23635 0.23831 Eigenvalues --- 0.24019 0.24044 0.24731 0.24937 0.24953 Eigenvalues --- 0.24972 0.24998 0.24999 0.25000 0.25022 Eigenvalues --- 0.25413 0.25841 0.26280 0.29508 0.33858 Eigenvalues --- 0.34204 0.34328 0.34996 0.35022 0.35096 Eigenvalues --- 0.35330 0.35363 0.35392 0.35413 0.35532 Eigenvalues --- 0.35604 0.35803 0.35874 0.35925 0.38693 Eigenvalues --- 0.39650 0.40540 0.41145 0.41868 0.41901 Eigenvalues --- 0.43365 0.44056 0.44375 0.44759 0.44784 Eigenvalues --- 0.45863 0.46081 0.46137 0.47543 0.47624 Eigenvalues --- 0.49120 0.49922 0.50442 0.51160 0.52314 Eigenvalues --- 0.52787 0.53021 0.54428 0.55081 0.55291 Eigenvalues --- 0.57629 0.61269 1.25598 RFO step: Lambda=-7.51798780D-05 EMin= 2.48063235D-03 Quartic linear search produced a step of -0.48861. Iteration 1 RMS(Cart)= 0.03132734 RMS(Int)= 0.00018601 Iteration 2 RMS(Cart)= 0.00038072 RMS(Int)= 0.00000992 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.39787 0.00038 -0.00046 0.00101 0.00055 3.39842 R2 3.23310 -0.00005 -0.00025 0.00020 -0.00005 3.23306 R3 2.54841 -0.00004 0.00010 -0.00013 -0.00003 2.54839 R4 2.58701 -0.00040 0.00000 -0.00038 -0.00038 2.58663 R5 1.82871 0.00068 0.00071 -0.00028 0.00043 1.82914 R6 2.69057 0.00093 0.00035 0.00051 0.00086 2.69143 R7 2.58155 0.00024 0.00022 -0.00010 0.00014 2.58169 R8 2.49648 -0.00057 -0.00054 0.00019 -0.00034 2.49614 R9 2.57613 0.00005 0.00061 -0.00054 0.00006 2.57620 R10 2.50228 -0.00038 -0.00060 0.00034 -0.00025 2.50202 R11 2.56157 0.00035 -0.00026 0.00056 0.00028 2.56186 R12 2.73149 -0.00091 -0.00210 0.00118 -0.00092 2.73057 R13 2.53469 -0.00008 -0.00011 0.00005 -0.00006 2.53463 R14 2.55217 -0.00008 -0.00019 0.00014 -0.00005 2.55213 R15 2.19828 0.00004 0.00000 0.00001 0.00001 2.19829 R16 2.04254 0.00008 0.00019 -0.00011 0.00008 2.04262 R17 2.03994 0.00014 0.00046 -0.00032 0.00015 2.04009 R18 2.94402 -0.00230 -0.00819 0.00488 -0.00331 2.94071 R19 2.05404 0.00089 0.00106 -0.00017 0.00089 2.05493 R20 2.06530 0.00021 0.00047 -0.00024 0.00022 2.06552 R21 2.97914 -0.00167 -0.00355 0.00075 -0.00280 2.97633 R22 2.79685 0.00017 0.00105 -0.00105 -0.00000 2.79685 R23 2.64571 0.00040 0.00029 0.00004 0.00033 2.64604 R24 2.64550 -0.00306 -0.00205 -0.00075 -0.00280 2.64270 R25 2.62772 0.00031 0.00014 0.00017 0.00031 2.62804 R26 2.04476 -0.00010 0.00024 -0.00037 -0.00013 2.04463 R27 2.64965 0.00032 0.00027 0.00012 0.00038 2.65003 R28 2.59629 0.00036 0.00050 -0.00022 0.00028 2.59657 R29 2.05516 0.00010 0.00012 -0.00002 0.00010 2.05526 R30 2.57863 0.00036 0.00046 -0.00028 0.00018 2.57881 R31 2.62087 0.00081 0.00016 0.00051 0.00066 2.62153 R32 2.04601 0.00061 0.00074 0.00009 0.00083 2.04683 R33 2.64066 -0.00016 0.00001 -0.00016 -0.00015 2.64050 R34 2.04165 0.00009 0.00013 -0.00004 0.00009 2.04174 R35 2.78804 0.00003 -0.00002 0.00005 0.00003 2.78806 R36 2.65512 -0.00002 -0.00008 0.00006 -0.00002 2.65510 R37 2.65622 0.00000 -0.00005 0.00005 0.00000 2.65623 R38 2.62378 0.00003 -0.00008 0.00011 0.00002 2.62380 R39 2.04950 0.00011 0.00016 -0.00006 0.00011 2.04961 R40 2.65485 0.00003 0.00003 -0.00000 0.00003 2.65488 R41 2.04913 0.00006 0.00009 -0.00003 0.00006 2.04920 R42 2.65512 0.00003 0.00005 -0.00003 0.00002 2.65515 R43 2.70766 0.00006 -0.00003 0.00008 0.00005 2.70771 R44 2.62348 0.00003 -0.00007 0.00008 0.00002 2.62350 R45 2.04933 0.00007 0.00009 -0.00003 0.00007 2.04939 R46 2.04736 0.00006 0.00007 -0.00001 0.00006 2.04742 A1 1.54729 0.00015 0.00002 0.00024 0.00026 1.54755 A2 1.89730 -0.00029 -0.00116 0.00055 -0.00060 1.89670 A3 1.78834 0.00025 0.00077 -0.00047 0.00030 1.78864 A4 1.78261 -0.00048 -0.00103 0.00036 -0.00071 1.78190 A5 1.91207 0.00051 0.00126 -0.00051 0.00075 1.91282 A6 2.10747 -0.00060 -0.00091 -0.00027 -0.00112 2.10636 A7 2.25913 0.00005 0.00067 -0.00094 -0.00021 2.25892 A8 1.96735 0.00032 -0.00015 0.00065 0.00049 1.96784 A9 2.01393 0.00024 0.00020 0.00014 0.00033 2.01426 A10 2.14857 -0.00008 0.00006 -0.00010 -0.00004 2.14853 A11 2.12062 -0.00016 -0.00023 -0.00000 -0.00023 2.12039 A12 1.92781 -0.00051 -0.00123 0.00050 -0.00077 1.92704 A13 2.21940 0.00012 -0.00062 0.00078 0.00016 2.21956 A14 2.13568 0.00041 0.00192 -0.00112 0.00081 2.13649 A15 1.95169 -0.00089 -0.00494 0.00266 -0.00226 1.94943 A16 1.87930 0.00025 -0.00081 -0.00070 -0.00148 1.87781 A17 1.91279 0.00071 0.00471 -0.00072 0.00398 1.91677 A18 1.92148 -0.00046 -0.00312 -0.00040 -0.00350 1.91798 A19 1.87891 0.00032 0.00292 -0.00100 0.00191 1.88082 A20 1.91993 0.00009 0.00127 0.00016 0.00143 1.92136 A21 1.82192 0.00062 0.00254 0.00078 0.00330 1.82522 A22 1.93760 0.00078 0.00441 0.00124 0.00564 1.94324 A23 1.94615 0.00097 0.00772 0.00084 0.00855 1.95470 A24 1.91654 -0.00174 -0.00569 -0.00274 -0.00840 1.90814 A25 1.96108 -0.00065 -0.00563 0.00096 -0.00466 1.95642 A26 1.88110 0.00000 -0.00341 -0.00104 -0.00441 1.87669 A27 2.08694 0.00407 0.00599 0.00101 0.00699 2.09393 A28 2.12217 -0.00523 -0.00717 -0.00213 -0.00931 2.11286 A29 2.07058 0.00113 0.00062 0.00089 0.00153 2.07211 A30 2.08612 -0.00078 -0.00100 -0.00042 -0.00139 2.08473 A31 2.12793 0.00055 0.00100 0.00028 0.00127 2.12920 A32 2.06608 0.00024 0.00016 0.00008 0.00023 2.06631 A33 2.06994 0.00006 -0.00038 0.00038 -0.00001 2.06993 A34 2.08886 0.00006 0.00026 -0.00026 -0.00001 2.08885 A35 2.12264 -0.00012 0.00011 -0.00007 0.00005 2.12269 A36 2.03954 -0.00008 0.00029 -0.00019 0.00011 2.03966 A37 2.08011 0.00009 0.00060 -0.00038 0.00021 2.08032 A38 2.16083 0.00001 -0.00056 0.00062 0.00006 2.16089 A39 2.14973 -0.00029 -0.00135 0.00072 -0.00062 2.14912 A40 2.07574 -0.00276 -0.00411 -0.00054 -0.00465 2.07109 A41 2.11238 0.00261 0.00326 0.00130 0.00455 2.11693 A42 2.09381 0.00013 0.00065 -0.00071 -0.00005 2.09376 A43 2.23311 0.00240 0.00241 0.00207 0.00448 2.23760 A44 2.04209 -0.00139 -0.00104 -0.00194 -0.00298 2.03911 A45 2.00798 -0.00101 -0.00137 -0.00014 -0.00151 2.00648 A46 1.95912 -0.00041 0.00016 -0.00077 -0.00061 1.95851 A47 2.19065 0.00145 0.00096 0.00119 0.00216 2.19281 A48 2.13249 -0.00105 -0.00118 -0.00049 -0.00167 2.13082 A49 1.94916 -0.00007 -0.00008 -0.00004 -0.00012 1.94904 A50 2.10326 0.00004 -0.00036 0.00045 0.00009 2.10336 A51 2.23071 0.00002 0.00045 -0.00040 0.00005 2.23076 A52 2.00179 0.00000 0.00006 -0.00008 -0.00002 2.00177 A53 2.09038 -0.00007 -0.00018 0.00009 -0.00009 2.09029 A54 2.19097 0.00006 0.00012 -0.00002 0.00010 2.19108 A55 2.12584 0.00000 -0.00018 0.00018 0.00000 2.12584 A56 2.08360 0.00001 0.00011 -0.00009 0.00002 2.08362 A57 2.07375 -0.00001 0.00007 -0.00009 -0.00002 2.07373 A58 2.10932 0.00000 -0.00003 0.00003 -0.00000 2.10932 A59 2.10398 -0.00002 -0.00008 0.00003 -0.00005 2.10393 A60 2.06986 0.00002 0.00011 -0.00006 0.00005 2.06991 A61 2.09271 0.00003 0.00006 -0.00002 0.00005 2.09276 A62 2.10140 -0.00002 -0.00016 0.00012 -0.00003 2.10137 A63 2.08907 -0.00001 0.00009 -0.00010 -0.00001 2.08906 A64 2.08874 -0.00005 -0.00011 0.00005 -0.00006 2.08868 A65 2.09535 0.00003 0.00006 -0.00002 0.00004 2.09539 A66 2.09909 0.00002 0.00006 -0.00003 0.00002 2.09912 A67 2.09452 0.00001 0.00007 -0.00006 0.00002 2.09453 A68 2.08837 -0.00001 0.00005 -0.00006 -0.00001 2.08836 A69 2.10030 -0.00000 -0.00012 0.00012 -0.00000 2.10030 A70 2.10733 0.00002 -0.00006 0.00009 0.00002 2.10735 A71 2.07451 -0.00002 0.00015 -0.00018 -0.00003 2.07448 A72 2.10134 -0.00000 -0.00008 0.00009 0.00000 2.10135 A73 3.14017 -0.00002 -0.00017 -0.00028 -0.00045 3.13972 A74 3.14126 0.00001 0.00006 0.00008 0.00014 3.14140 D1 -0.00530 0.00010 0.00141 0.00122 0.00263 -0.00267 D2 3.09082 -0.00006 0.00005 -0.00048 -0.00043 3.09039 D3 -0.00159 -0.00010 -0.00121 -0.00128 -0.00249 -0.00408 D4 3.13033 -0.00003 -0.00007 -0.00062 -0.00069 3.12964 D5 -2.93205 0.00060 0.00637 -0.00035 0.00601 -2.92604 D6 -0.86815 -0.00072 0.00332 -0.00253 0.00079 -0.86736 D7 1.22967 0.00047 0.00734 -0.00244 0.00489 1.23457 D8 0.00682 -0.00029 -0.00279 -0.00280 -0.00559 0.00123 D9 3.13600 0.00013 0.00259 0.00075 0.00334 3.13934 D10 -0.00469 -0.00027 -0.00210 -0.00330 -0.00541 -0.01011 D11 3.11086 0.00033 0.00159 0.00387 0.00546 3.11632 D12 0.00255 -0.00083 -0.00720 -0.00903 -0.01622 -0.01367 D13 -3.04630 -0.00047 -0.01917 0.00864 -0.01054 -3.05684 D14 -0.00589 0.00071 0.00625 0.00740 0.01366 0.00776 D15 -3.13529 0.00030 0.00096 0.00392 0.00488 -3.13041 D16 0.00149 0.00073 0.00612 0.00813 0.01425 0.01575 D17 -3.11553 0.00016 0.00267 0.00133 0.00401 -3.11153 D18 3.03985 0.00028 0.01938 -0.01149 0.00787 3.04772 D19 -0.07718 -0.00029 0.01592 -0.01829 -0.00238 -0.07955 D20 1.77528 -0.00071 -0.00183 -0.00962 -0.01145 1.76383 D21 -0.33770 0.00024 0.00552 -0.01030 -0.00477 -0.34248 D22 -2.42581 -0.00041 0.00177 -0.00966 -0.00788 -2.43370 D23 -1.25307 -0.00029 -0.01646 0.01191 -0.00456 -1.25764 D24 2.91713 0.00067 -0.00911 0.01123 0.00212 2.91925 D25 0.82902 0.00002 -0.01286 0.01187 -0.00099 0.82803 D26 0.01100 -0.00008 -0.00123 -0.00081 -0.00204 0.00896 D27 -3.08686 0.00001 0.00001 0.00078 0.00079 -3.08608 D28 -0.01257 -0.00000 0.00030 -0.00019 0.00010 -0.01246 D29 3.13923 0.00000 0.00013 0.00021 0.00033 3.13957 D30 1.16668 0.00013 0.00869 0.00694 0.01563 1.18232 D31 -0.91155 -0.00026 0.00495 0.00641 0.01136 -0.90019 D32 -3.00494 0.00135 0.01654 0.00896 0.02552 -2.97942 D33 -3.02816 -0.00044 0.00249 0.00751 0.00999 -3.01817 D34 1.17679 -0.00083 -0.00125 0.00698 0.00572 1.18251 D35 -0.91660 0.00078 0.01034 0.00954 0.01988 -0.89672 D36 -0.93529 -0.00041 0.00398 0.00687 0.01084 -0.92445 D37 -3.01353 -0.00080 0.00024 0.00634 0.00657 -3.00696 D38 1.17626 0.00081 0.01183 0.00890 0.02074 1.19700 D39 -0.09123 0.00049 0.02513 -0.00828 0.01685 -0.07437 D40 3.14138 0.00079 0.03188 -0.00544 0.02645 -3.11536 D41 1.91448 0.00067 0.02736 -0.00825 0.01911 1.93360 D42 -1.13610 0.00097 0.03411 -0.00540 0.02871 -1.10739 D43 -2.22726 -0.00120 0.01503 -0.00941 0.00563 -2.22164 D44 1.00534 -0.00089 0.02178 -0.00656 0.01522 1.02057 D45 0.13925 0.00008 0.00006 0.00935 0.00942 0.14867 D46 -3.00120 0.00006 0.00092 0.00834 0.00926 -2.99194 D47 -1.89932 -0.00092 -0.00453 0.00719 0.00265 -1.89668 D48 1.24340 -0.00094 -0.00368 0.00618 0.00249 1.24589 D49 2.27001 0.00166 0.00814 0.01072 0.01886 2.28888 D50 -0.87045 0.00164 0.00899 0.00971 0.01871 -0.85174 D51 -3.06771 0.00023 -0.00434 0.00553 0.00118 -3.06653 D52 -0.01150 0.00028 -0.00207 0.00479 0.00271 -0.00879 D53 -0.01444 -0.00041 -0.01137 0.00261 -0.00877 -0.02321 D54 3.04176 -0.00035 -0.00910 0.00186 -0.00724 3.03453 D55 0.02886 0.00035 0.00702 -0.00715 -0.00013 0.02874 D56 3.11713 0.00008 0.00323 -0.00609 -0.00287 3.11425 D57 -3.02254 0.00050 0.01339 -0.00434 0.00906 -3.01348 D58 0.06572 0.00022 0.00959 -0.00328 0.00632 0.07204 D59 -3.13988 0.00017 0.00445 -0.00091 0.00354 -3.13634 D60 -0.06186 0.00023 0.00424 -0.00007 0.00417 -0.05769 D61 0.08408 0.00010 0.00222 -0.00020 0.00201 0.08609 D62 -3.12109 0.00016 0.00201 0.00064 0.00264 -3.11845 D63 -3.12155 0.00017 0.00460 -0.00098 0.00362 -3.11793 D64 0.09590 -0.00012 -0.00028 -0.00164 -0.00192 0.09398 D65 0.08430 0.00011 0.00483 -0.00185 0.00298 0.08728 D66 -2.98144 -0.00019 -0.00005 -0.00252 -0.00256 -2.98400 D67 -0.03177 -0.00034 -0.00688 0.00122 -0.00566 -0.03743 D68 3.03011 -0.00002 -0.00170 0.00186 0.00016 3.03027 D69 3.04433 -0.00027 -0.00443 0.00239 -0.00203 3.04230 D70 -0.04279 0.00018 -0.00029 0.00137 0.00108 -0.04171 D71 0.06643 0.00021 0.00197 0.00219 0.00416 0.07059 D72 -3.12489 0.00005 0.00052 0.00033 0.00085 -3.12404 D73 -3.07628 0.00023 0.00113 0.00318 0.00431 -3.07197 D74 0.01558 0.00007 -0.00032 0.00132 0.00100 0.01659 D75 0.00831 0.00008 0.00082 0.00114 0.00196 0.01027 D76 3.13902 0.00007 0.00100 0.00072 0.00172 3.14073 D77 -3.12273 0.00000 -0.00042 0.00042 -0.00000 -3.12274 D78 0.00797 -0.00001 -0.00024 -0.00001 -0.00025 0.00772 D79 -3.07222 0.00002 -0.00196 0.00206 0.00010 -3.07212 D80 0.06889 0.00002 -0.00193 0.00197 0.00004 0.06893 D81 0.08077 0.00003 -0.00215 0.00251 0.00036 0.08113 D82 -3.06131 0.00003 -0.00211 0.00241 0.00030 -3.06101 D83 -3.13854 -0.00000 -0.00011 0.00005 -0.00006 -3.13861 D84 0.01018 0.00000 -0.00034 0.00034 -0.00000 0.01018 D85 0.00353 0.00000 -0.00015 0.00014 -0.00001 0.00353 D86 -3.13093 0.00001 -0.00038 0.00044 0.00005 -3.13087 D87 3.13879 0.00000 0.00010 -0.00004 0.00006 3.13885 D88 -0.00209 -0.00000 0.00007 -0.00007 -0.00000 -0.00209 D89 -0.00328 -0.00000 0.00013 -0.00013 0.00000 -0.00327 D90 3.13903 -0.00000 0.00011 -0.00016 -0.00006 3.13898 D91 -0.00126 -0.00000 0.00006 -0.00006 -0.00000 -0.00127 D92 -3.14039 0.00000 -0.00002 0.00004 0.00002 -3.14037 D93 3.13334 -0.00001 0.00028 -0.00035 -0.00006 3.13327 D94 -0.00579 -0.00000 0.00021 -0.00025 -0.00004 -0.00583 D95 -0.00131 0.00000 0.00006 -0.00004 0.00002 -0.00130 D96 -3.14157 0.00000 0.00001 0.00002 0.00003 -3.14154 D97 3.13783 -0.00000 0.00013 -0.00014 -0.00001 3.13782 D98 -0.00243 -0.00000 0.00008 -0.00008 0.00001 -0.00243 D99 0.00156 -0.00000 -0.00007 0.00005 -0.00002 0.00154 D100 -3.14066 0.00000 -0.00006 0.00008 0.00002 -3.14065 D101 -3.14136 -0.00000 -0.00003 -0.00001 -0.00003 -3.14140 D102 -0.00041 0.00000 -0.00002 0.00002 0.00000 -0.00040 D103 0.00076 0.00000 -0.00002 0.00003 0.00001 0.00077 D104 -3.14157 0.00000 0.00001 0.00007 0.00007 -3.14149 D105 -3.14020 -0.00000 -0.00003 0.00000 -0.00003 -3.14023 D106 0.00067 0.00000 -0.00000 0.00004 0.00003 0.00070 Item Value Threshold Converged? Maximum Force 0.005230 0.000002 NO RMS Force 0.000751 0.000001 NO Maximum Displacement 0.146228 0.000006 NO RMS Displacement 0.031409 0.000004 NO Predicted change in Energy=-2.050927D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.220662 5.304794 7.778283 2 9 0 -0.141319 7.404416 1.272891 3 9 0 2.964585 10.159824 4.830776 4 8 0 2.687825 5.902603 5.053092 5 1 0 1.735722 5.728519 5.043033 6 7 0 4.960593 6.169196 1.544366 7 7 0 4.867716 8.204859 2.553882 8 7 0 4.708842 7.204908 3.466760 9 7 0 1.864376 7.694275 8.788457 10 7 0 -0.110065 9.199258 15.998630 11 6 0 5.019575 7.528918 1.425585 12 6 0 4.756489 6.004311 2.838943 13 6 0 4.404575 7.507545 4.846515 14 6 0 2.893334 7.307920 5.159456 15 6 0 2.033280 8.094711 4.100250 16 6 0 1.273666 7.393412 3.155899 17 6 0 0.589992 8.096594 2.169916 18 6 0 0.585314 9.498510 2.135928 19 6 0 1.373095 10.144567 3.057892 20 6 0 2.103960 9.488138 4.005101 21 6 0 2.529643 7.821517 6.499020 22 6 0 2.195035 7.097166 7.633845 23 6 0 1.778986 5.470905 9.422781 24 6 0 1.640185 6.812795 9.786784 25 6 0 1.267885 7.303622 11.127390 26 6 0 1.105268 6.431055 12.216544 27 6 0 0.751042 6.914009 13.469175 28 6 0 0.552405 8.291895 13.658164 29 6 0 0.715610 9.173038 12.575990 30 6 0 1.069657 8.680782 11.327110 31 6 0 0.186852 8.793816 14.949493 32 1 0 5.181719 8.032669 0.483086 33 1 0 4.625609 5.070676 3.364930 34 1 0 1.260282 6.312131 3.119655 35 1 0 -0.077754 10.010124 1.442054 36 1 0 2.518333 8.897404 6.623625 37 1 0 1.634296 4.597992 10.042814 38 1 0 1.260963 5.364429 12.096372 39 1 0 0.628615 6.234020 14.304953 40 1 0 0.563064 10.236716 12.722418 41 1 0 1.197271 9.354540 10.488286 42 1 0 4.685959 8.542534 5.025717 43 1 0 4.971861 6.844886 5.505135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.232392 0.000000 3 F 5.728222 5.467857 0.000000 4 O 2.828831 4.954737 4.271997 0.000000 5 H 2.810036 4.532757 4.603436 0.967939 0.000000 6 N 6.864119 5.256327 5.541629 4.188998 4.778562 7 N 6.535415 5.231833 3.553596 4.037123 4.705053 8 N 5.328293 5.327000 3.692493 2.880444 3.674752 9 N 2.618589 7.783994 4.790891 4.223874 4.231897 10 N 9.390061 14.834751 11.623129 11.768642 11.639504 11 C 7.289541 5.164653 4.768645 4.608770 5.206827 12 C 5.596143 5.329291 4.944352 3.031859 3.749547 13 C 4.268120 5.783302 3.018013 2.359183 3.213460 14 C 3.365005 4.931918 2.871666 1.424241 1.961664 15 C 4.620246 3.633091 2.380271 2.478241 2.564419 16 C 5.159996 2.355424 3.649309 2.796730 2.558640 17 C 6.473562 1.348548 4.120168 4.186550 3.895546 18 C 7.217879 2.378667 3.655198 5.085366 4.897706 19 C 6.813506 3.603901 2.382476 4.868634 4.855282 20 C 5.634793 4.104649 1.368787 3.780906 3.917606 21 C 2.840049 5.883914 2.905149 2.407896 2.670365 22 C 1.798364 6.783413 4.222473 2.886193 2.965884 23 C 1.710860 8.593413 6.669191 4.484031 4.387531 24 C 2.577808 8.718380 6.125247 4.932934 4.867027 25 C 4.014924 9.955258 7.119271 6.393448 6.302318 26 C 4.712826 11.057349 8.479997 7.355189 7.235350 27 C 6.093899 12.238716 9.489838 8.695087 8.565912 28 C 6.802856 12.436392 9.339729 9.182374 9.065959 29 C 6.344012 11.472681 8.125268 8.436787 8.345705 30 C 5.031528 10.207002 6.926808 7.049826 6.974892 31 C 8.230183 13.750912 10.581598 10.609088 10.484894 32 H 8.332410 5.417862 5.323804 5.625090 6.162558 33 H 5.031527 5.704960 5.550418 2.701296 3.405911 34 H 4.862085 2.562833 4.542832 2.437985 2.065437 35 H 8.220136 2.611967 4.556498 6.128601 5.881147 36 H 3.785326 6.158987 2.237666 3.385873 3.626649 37 H 2.443664 9.377653 7.737505 5.263958 5.127005 38 H 4.423852 11.102958 8.870570 7.206480 7.078668 39 H 6.781998 13.107146 10.518019 9.484045 9.341540 40 H 7.177462 11.815657 8.249316 9.061882 8.981755 41 H 4.979146 9.514112 5.981580 6.609006 6.564202 42 H 4.912969 6.219456 2.369970 3.310970 4.077116 43 H 3.886924 6.661049 3.933539 2.511784 3.454331 6 7 8 9 10 6 N 0.000000 7 N 2.274131 0.000000 8 N 2.198107 1.363264 0.000000 9 N 8.024293 6.939069 6.054002 0.000000 10 N 15.614692 14.371096 13.573764 7.625614 0.000000 11 C 1.366174 1.324013 2.089959 8.012147 15.539526 12 C 1.320900 2.221722 1.355676 6.827666 14.389871 13 C 3.606178 2.440679 1.444954 4.693228 12.149631 14 C 4.317305 3.389941 2.484331 3.791791 11.405493 15 C 4.336970 3.230699 2.889929 4.708308 12.140239 16 C 4.205850 3.733372 3.454360 5.671434 13.042681 17 C 4.817502 4.296286 4.409289 6.752111 13.890258 18 C 5.529678 4.493015 4.902571 7.010521 13.883357 19 C 5.564573 4.028507 4.464972 6.251773 13.059712 20 C 5.023041 3.375084 3.505476 5.114278 12.199594 21 C 5.760927 4.601918 3.784668 2.387529 9.955342 22 C 6.752125 5.846044 4.867795 1.341270 8.927593 23 C 8.525236 8.012274 6.860394 2.313662 7.791722 24 C 8.909365 8.041745 7.036555 1.350527 6.880815 25 C 10.332345 9.342165 8.398523 2.445203 5.405660 26 C 11.350220 10.519955 9.494384 3.731454 4.841917 27 C 12.667918 11.736990 10.760907 4.874161 3.515965 28 C 13.064534 11.913629 11.059938 5.078627 2.596143 29 C 12.195888 10.891282 10.138911 4.225140 3.520922 30 C 10.823563 9.571901 8.786750 2.837170 4.845994 31 C 14.469785 13.263052 12.442918 6.479309 1.163284 32 H 2.155862 2.101533 3.132269 8.949775 16.434598 33 H 2.152537 3.246463 2.138280 6.627392 14.109648 34 H 4.024210 4.112919 3.579120 5.866052 13.269565 35 H 6.336255 5.380782 5.905944 7.943845 14.579179 36 H 6.261519 4.749950 4.198651 2.561578 9.741166 37 H 9.260483 8.919002 7.713192 3.348629 7.725684 38 H 11.210697 10.589420 9.473407 4.090793 5.640324 39 H 13.476009 12.646812 11.621416 5.838765 3.493827 40 H 12.681949 11.227537 10.585204 4.861426 3.501855 41 H 10.212870 8.817523 8.139649 2.467981 5.665433 42 H 4.222317 2.501405 2.054291 4.779026 11.993246 43 H 4.018006 3.251195 2.086569 4.599797 11.894641 11 12 13 14 15 11 C 0.000000 12 C 2.095524 0.000000 13 C 3.475837 2.532568 0.000000 14 C 4.302502 3.248926 1.556159 0.000000 15 C 4.048692 3.657395 2.554352 1.575008 0.000000 16 C 4.128460 3.762993 3.560028 2.577765 1.400226 17 C 4.527415 4.710090 4.697042 3.855481 2.410243 18 C 4.903728 5.486561 5.089005 4.389460 2.815282 19 C 4.775234 5.351357 4.398060 3.843731 2.392543 20 C 4.358125 4.531323 3.150168 2.590174 1.398459 21 C 5.659073 4.653734 2.518872 1.480029 2.464774 22 C 6.834246 5.544949 3.580458 2.579659 3.675262 23 C 8.870849 7.245479 5.655424 4.774132 5.939559 24 C 9.046698 7.657512 5.703576 4.819512 5.842474 25 C 10.404371 9.086084 7.023517 6.185333 7.112830 26 C 11.531344 10.072384 8.146262 7.332706 8.336858 27 C 12.792441 11.396183 9.383542 8.590461 9.529688 28 C 13.045064 11.830591 9.648811 8.869960 9.673964 29 C 12.064774 11.008162 8.725085 7.951487 8.645069 30 C 10.722352 9.633546 7.382159 6.576512 7.314339 31 C 14.417048 13.241161 11.023332 10.265368 11.027426 32 H 1.080907 3.137693 4.463095 5.256463 4.795873 33 H 3.155823 1.079567 2.860469 3.350576 4.050389 34 H 4.299154 3.520940 3.781222 2.796290 2.176393 35 H 5.669164 6.431776 6.159913 5.472508 3.897599 36 H 5.928623 5.263378 2.940703 2.193371 2.692028 37 H 9.711182 7.976313 6.568216 5.725039 6.906540 38 H 11.518587 9.916054 8.187531 7.386650 8.484626 39 H 13.668774 12.188580 10.263615 9.482739 10.467627 40 H 12.442310 11.540413 9.177986 8.438389 9.005082 41 H 10.003772 9.077694 6.747427 5.954975 6.564533 42 H 3.754952 3.351049 1.087424 2.180748 2.844950 43 H 4.136774 2.803842 1.093028 2.157352 3.488699 16 17 18 19 20 16 C 0.000000 17 C 1.390697 0.000000 18 C 2.438361 1.402335 0.000000 19 C 2.754695 2.365575 1.374047 0.000000 20 C 2.407989 2.756156 2.408360 1.364649 0.000000 21 C 3.596833 4.751742 5.062538 4.309934 3.029598 22 C 4.581340 5.781828 6.211662 5.558920 4.346588 23 C 6.574586 7.804614 8.410985 7.906938 6.752409 24 C 6.666340 7.795365 8.176882 7.513324 6.387520 25 C 7.971998 9.018019 9.280615 8.555632 7.496541 26 C 9.113165 10.196777 10.549808 9.886497 8.818784 27 C 10.337632 11.362117 11.625386 10.918712 9.900769 28 C 10.565276 11.489969 11.585288 10.792205 9.849870 29 C 9.602948 10.462356 10.445947 9.590118 8.688323 30 C 8.274517 9.188338 9.240188 8.403256 7.438644 31 C 11.926071 12.804930 12.839113 12.026715 11.132705 32 H 4.777600 4.892182 5.099757 5.059186 4.898529 33 H 4.083420 5.183671 6.118835 6.034691 5.126647 34 H 1.081971 2.129695 3.402398 3.834594 3.403355 35 H 3.407460 2.153431 1.087598 2.175769 3.406106 36 H 3.979486 4.918873 4.923140 3.947333 2.716126 37 H 7.441372 8.678324 9.361318 8.923108 7.783835 38 H 9.167823 10.317434 10.805441 10.225283 9.120542 39 H 11.227719 12.277206 12.599362 11.930759 10.901967 40 H 10.005379 10.767364 10.612219 9.698850 8.884050 41 H 7.590505 8.434838 8.375983 7.474344 6.547643 42 H 4.057147 5.013123 5.106864 4.172999 2.933009 43 H 4.415476 5.647232 6.134742 5.461503 4.178725 21 22 23 24 25 21 C 0.000000 22 C 1.387255 0.000000 23 C 3.825865 2.453184 0.000000 24 C 3.552189 2.241400 1.397295 0.000000 25 C 4.825148 3.620371 2.554559 1.475379 0.000000 26 C 6.054116 4.757356 3.030000 2.517061 1.405018 27 C 7.250522 6.014129 4.417299 3.789568 2.429585 28 C 7.442047 6.357518 5.234592 4.284692 2.809521 29 C 6.484358 5.560823 4.977880 3.768987 2.428614 30 C 5.116674 4.173072 3.799069 2.487465 1.405614 31 C 8.822955 7.773683 6.642378 5.717534 4.242380 32 H 6.577959 7.805690 9.902493 10.029424 11.364454 33 H 4.667196 5.313942 6.705296 7.293006 8.747350 34 H 3.912752 4.676318 6.380134 6.696685 8.068886 35 H 6.096017 7.210352 9.367177 9.099931 10.146015 36 H 1.083138 2.089480 4.485845 3.888742 4.938387 37 H 4.873524 3.516167 1.080441 2.229560 2.937856 38 H 6.243171 4.877398 2.725394 2.752412 2.167820 39 H 8.189423 6.906691 5.073589 4.666059 3.413154 40 H 6.959260 6.197878 5.922755 4.636958 3.412320 41 H 4.476564 3.773475 4.068946 2.673714 2.149350 42 H 2.709277 3.885373 6.100784 5.910710 7.102714 43 H 2.811768 3.507964 5.237387 5.425275 6.748305 26 27 28 29 30 26 C 0.000000 27 C 1.388454 0.000000 28 C 2.417984 1.404899 0.000000 29 C 2.792760 2.429454 1.405044 0.000000 30 C 2.419429 2.794897 2.419213 1.388297 0.000000 31 C 3.727619 2.458318 1.432860 2.461079 3.730118 32 H 12.524243 13.766656 13.967119 12.941596 11.615591 33 H 9.622604 10.977519 11.529002 10.814855 9.437901 34 H 9.098987 10.379506 10.746195 9.894631 8.544539 35 H 11.414856 12.446866 12.352439 11.193511 10.039822 36 H 6.273785 7.342938 7.329137 6.225467 4.926293 37 H 2.892248 4.228951 5.280735 5.309615 4.317107 38 H 1.084607 2.132090 3.392831 3.877234 3.409774 39 H 2.151156 1.084388 2.158470 3.410969 3.879267 40 H 3.877235 3.410772 2.158255 1.084492 2.150454 41 H 3.397368 3.878275 3.404877 2.150221 1.083449 42 H 8.305883 9.456620 9.574352 8.553820 7.266657 43 H 7.756598 9.013658 9.386016 8.575136 7.245213 31 32 33 34 35 31 C 0.000000 32 H 15.323348 0.000000 33 H 12.952469 4.169854 0.000000 34 H 12.134912 5.028859 3.595385 0.000000 35 H 13.564673 5.700176 7.086411 4.275493 0.000000 36 H 8.646770 6.748897 5.450096 4.532564 5.901397 37 H 6.616309 10.759629 7.332497 7.142008 10.305113 38 H 4.588541 12.544331 9.361902 9.026604 11.699963 39 H 2.676405 14.663216 11.705273 11.203392 13.424310 40 H 2.680180 13.266162 11.434807 10.397188 11.300823 41 H 4.608441 10.850217 8.991507 7.972261 9.159137 42 H 10.898920 4.597960 3.849110 4.510325 6.139171 43 H 10.765247 5.164866 2.801462 4.444115 7.212903 36 37 38 39 40 36 H 0.000000 37 H 5.563930 0.000000 38 H 6.634294 2.223489 0.000000 39 H 8.346703 4.674806 2.456396 0.000000 40 H 6.543096 6.334274 4.961671 4.304683 0.000000 41 H 4.109719 4.797311 4.302439 4.962657 2.484310 42 H 2.716219 7.074130 8.474969 10.387276 8.894252 43 H 3.388753 6.064520 7.707588 9.832280 9.112144 41 42 43 41 H 0.000000 42 H 6.532225 0.000000 43 H 6.736297 1.787062 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): 0.3298226 0.0572991 0.0544404 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 2798.2320223553 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2798.1838111348 Hartrees. 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 Initial guess from the checkpoint file: "/tmp/Gau-27449.chk" B after Tr= -0.011933 0.001710 0.001915 Rot= 1.000000 0.000003 0.000084 0.000615 Ang= 0.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 6 forward-backward iterations Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. SCF Done: E(RB3LYP) = -1754.77270304 A.U. after 16 cycles NFock= 16 Conv=0.66D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000137216 0.000011332 -0.000188951 2 9 -0.000017236 0.000021650 0.000037121 3 9 0.000058445 -0.000431856 0.000123245 4 8 0.000587102 -0.000056780 -0.000089224 5 1 -0.000429506 0.000007866 0.000185566 6 7 -0.000012150 0.000029260 0.000294553 7 7 0.000424634 0.000104129 -0.000094608 8 7 0.000356069 0.000078819 0.000281851 9 7 0.000008626 -0.000006417 -0.000083410 10 7 -0.000010198 0.000017041 0.000023013 11 6 -0.000437309 0.000052150 0.000166088 12 6 -0.000290508 -0.000186093 -0.000246237 13 6 -0.000563876 -0.000117578 -0.000396257 14 6 -0.000063419 0.000104164 0.000164450 15 6 -0.000035906 0.000059621 -0.000243651 16 6 0.000181069 0.000028439 -0.000162676 17 6 -0.000006535 0.000020667 -0.000041242 18 6 -0.000075539 0.000022363 0.000062331 19 6 0.000017701 -0.000166847 -0.000078779 20 6 0.000048774 0.000080777 0.000369788 21 6 0.000226397 0.000058182 -0.000337913 22 6 0.000044409 -0.000010421 0.000349294 23 6 0.000112275 0.000132240 -0.000031446 24 6 -0.000011454 -0.000078631 -0.000090179 25 6 -0.000016986 0.000018392 0.000009556 26 6 0.000005271 0.000071534 0.000010893 27 6 0.000004440 0.000037570 -0.000048824 28 6 -0.000008043 0.000016871 0.000024920 29 6 0.000011991 -0.000049010 -0.000020415 30 6 -0.000025887 -0.000030150 0.000025595 31 6 0.000002821 -0.000014344 0.000011258 32 1 0.000027384 0.000031064 -0.000037792 33 1 0.000212558 -0.000141664 0.000025137 34 1 -0.000033066 -0.000064142 0.000018051 35 1 0.000009323 0.000042567 -0.000062480 36 1 -0.000057178 0.000155702 0.000038417 37 1 -0.000005530 -0.000050103 0.000009796 38 1 0.000024564 -0.000065022 -0.000017977 39 1 -0.000003899 -0.000028313 0.000030977 40 1 -0.000006554 0.000041727 0.000006407 41 1 0.000009212 0.000018013 -0.000030142 42 1 -0.000144607 0.000254760 -0.000065065 43 1 0.000019539 -0.000019526 0.000098961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000587102 RMS 0.000156783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001197964 RMS 0.000157565 Search for a local minimum. Step number 5 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -2.30D-04 DEPred=-2.05D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 8.79D-02 DXNew= 1.2613D-01 2.6359D-01 Trust test= 1.12D+00 RLast= 8.79D-02 DXMaxT set to 1.26D-01 ITU= 1 -1 -1 0 0 Eigenvalues --- 0.00264 0.00798 0.00979 0.01067 0.01082 Eigenvalues --- 0.01120 0.01390 0.01414 0.01481 0.01506 Eigenvalues --- 0.01649 0.01650 0.01731 0.01760 0.01877 Eigenvalues --- 0.01963 0.02020 0.02021 0.02086 0.02092 Eigenvalues --- 0.02094 0.02129 0.02130 0.02137 0.02156 Eigenvalues --- 0.02163 0.02166 0.02170 0.02225 0.02236 Eigenvalues --- 0.02253 0.02357 0.02411 0.02420 0.02475 Eigenvalues --- 0.02630 0.03552 0.04623 0.05594 0.06985 Eigenvalues --- 0.07169 0.08141 0.09376 0.12732 0.15749 Eigenvalues --- 0.15954 0.15976 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16009 0.16057 Eigenvalues --- 0.16492 0.20020 0.22000 0.22804 0.22964 Eigenvalues --- 0.23102 0.23327 0.23464 0.23660 0.23858 Eigenvalues --- 0.23993 0.24100 0.24750 0.24926 0.24953 Eigenvalues --- 0.24967 0.24999 0.25000 0.25000 0.25029 Eigenvalues --- 0.25574 0.26000 0.26748 0.29597 0.33857 Eigenvalues --- 0.34232 0.34335 0.34996 0.35020 0.35090 Eigenvalues --- 0.35198 0.35354 0.35391 0.35413 0.35533 Eigenvalues --- 0.35624 0.35806 0.35876 0.35934 0.38481 Eigenvalues --- 0.39362 0.40541 0.41146 0.41867 0.41950 Eigenvalues --- 0.43204 0.44006 0.44174 0.44758 0.44784 Eigenvalues --- 0.45886 0.46062 0.46081 0.47384 0.47573 Eigenvalues --- 0.48998 0.49484 0.49936 0.51145 0.51863 Eigenvalues --- 0.52488 0.53003 0.53607 0.55038 0.55286 Eigenvalues --- 0.57578 0.61182 1.25598 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-5.86547346D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.60534 0.39466 Iteration 1 RMS(Cart)= 0.02259658 RMS(Int)= 0.00013582 Iteration 2 RMS(Cart)= 0.00027253 RMS(Int)= 0.00000642 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.39842 -0.00008 -0.00022 0.00042 0.00021 3.39862 R2 3.23306 -0.00003 0.00002 0.00001 0.00003 3.23309 R3 2.54839 -0.00003 0.00001 -0.00013 -0.00012 2.54827 R4 2.58663 -0.00010 0.00015 -0.00035 -0.00020 2.58644 R5 1.82914 0.00042 -0.00017 0.00039 0.00022 1.82936 R6 2.69143 0.00002 -0.00034 0.00046 0.00012 2.69155 R7 2.58169 0.00006 -0.00006 0.00021 0.00014 2.58184 R8 2.49614 -0.00026 0.00014 -0.00039 -0.00026 2.49588 R9 2.57620 0.00006 -0.00003 -0.00012 -0.00013 2.57606 R10 2.50202 -0.00018 0.00010 -0.00021 -0.00012 2.50191 R11 2.56186 0.00018 -0.00011 0.00065 0.00055 2.56240 R12 2.73057 -0.00031 0.00036 -0.00093 -0.00056 2.73001 R13 2.53463 -0.00015 0.00002 -0.00028 -0.00025 2.53438 R14 2.55213 -0.00004 0.00002 -0.00005 -0.00003 2.55210 R15 2.19829 0.00003 -0.00000 0.00002 0.00001 2.19830 R16 2.04262 0.00005 -0.00003 0.00005 0.00002 2.04264 R17 2.04009 0.00011 -0.00006 0.00015 0.00009 2.04018 R18 2.94071 -0.00039 0.00130 -0.00114 0.00016 2.94088 R19 2.05493 0.00019 -0.00035 0.00079 0.00044 2.05537 R20 2.06552 0.00008 -0.00009 0.00010 0.00001 2.06553 R21 2.97633 -0.00029 0.00111 -0.00183 -0.00073 2.97561 R22 2.79685 -0.00024 0.00000 -0.00122 -0.00122 2.79563 R23 2.64604 -0.00001 -0.00013 -0.00010 -0.00023 2.64582 R24 2.64270 -0.00057 0.00110 -0.00233 -0.00123 2.64148 R25 2.62804 0.00009 -0.00012 0.00032 0.00020 2.62823 R26 2.04463 0.00006 0.00005 -0.00009 -0.00004 2.04459 R27 2.65003 0.00009 -0.00015 0.00040 0.00025 2.65028 R28 2.59657 0.00004 -0.00011 0.00008 -0.00004 2.59654 R29 2.05526 0.00005 -0.00004 0.00009 0.00005 2.05531 R30 2.57881 -0.00002 -0.00007 -0.00012 -0.00019 2.57862 R31 2.62153 -0.00002 -0.00026 0.00018 -0.00008 2.62145 R32 2.04683 0.00016 -0.00033 0.00046 0.00014 2.04697 R33 2.64050 -0.00002 0.00006 -0.00011 -0.00005 2.64046 R34 2.04174 0.00005 -0.00003 0.00008 0.00005 2.04178 R35 2.78806 0.00004 -0.00001 0.00002 0.00001 2.78808 R36 2.65510 -0.00001 0.00001 -0.00002 -0.00001 2.65508 R37 2.65623 -0.00000 -0.00000 0.00002 0.00002 2.65625 R38 2.62380 0.00002 -0.00001 0.00004 0.00004 2.62383 R39 2.04961 0.00007 -0.00004 0.00012 0.00008 2.04969 R40 2.65488 0.00001 -0.00001 0.00002 0.00001 2.65489 R41 2.04920 0.00004 -0.00003 0.00006 0.00004 2.04923 R42 2.65515 0.00002 -0.00001 0.00002 0.00001 2.65516 R43 2.70771 0.00003 -0.00002 0.00009 0.00007 2.70778 R44 2.62350 0.00002 -0.00001 0.00003 0.00003 2.62353 R45 2.04939 0.00004 -0.00003 0.00007 0.00004 2.04943 R46 2.04742 0.00004 -0.00002 0.00006 0.00004 2.04746 A1 1.54755 -0.00011 -0.00010 -0.00029 -0.00040 1.54715 A2 1.89670 -0.00018 0.00024 -0.00099 -0.00076 1.89595 A3 1.78864 0.00012 -0.00012 0.00045 0.00033 1.78896 A4 1.78190 -0.00013 0.00028 -0.00058 -0.00028 1.78163 A5 1.91282 0.00012 -0.00030 0.00079 0.00049 1.91330 A6 2.10636 -0.00009 0.00044 -0.00117 -0.00078 2.10558 A7 2.25892 -0.00004 0.00008 -0.00140 -0.00137 2.25755 A8 1.96784 -0.00011 -0.00019 -0.00015 -0.00034 1.96750 A9 2.01426 0.00007 -0.00013 0.00022 0.00009 2.01435 A10 2.14853 -0.00002 0.00001 -0.00002 -0.00001 2.14853 A11 2.12039 -0.00004 0.00009 -0.00022 -0.00013 2.12026 A12 1.92704 -0.00018 0.00030 -0.00091 -0.00059 1.92645 A13 2.21956 0.00001 -0.00006 0.00064 0.00058 2.22013 A14 2.13649 0.00016 -0.00032 0.00035 0.00003 2.13652 A15 1.94943 -0.00001 0.00089 -0.00158 -0.00069 1.94874 A16 1.87781 0.00006 0.00059 -0.00018 0.00041 1.87822 A17 1.91677 0.00001 -0.00157 0.00198 0.00041 1.91718 A18 1.91798 -0.00012 0.00138 -0.00275 -0.00137 1.91661 A19 1.88082 0.00000 -0.00075 0.00064 -0.00011 1.88070 A20 1.92136 0.00006 -0.00056 0.00195 0.00138 1.92274 A21 1.82522 0.00004 -0.00130 0.00181 0.00050 1.82572 A22 1.94324 0.00025 -0.00223 0.00464 0.00241 1.94565 A23 1.95470 -0.00002 -0.00337 0.00341 0.00003 1.95474 A24 1.90814 -0.00025 0.00332 -0.00802 -0.00468 1.90345 A25 1.95642 -0.00001 0.00184 -0.00184 0.00002 1.95644 A26 1.87669 -0.00001 0.00174 -0.00023 0.00154 1.87823 A27 2.09393 0.00091 -0.00276 0.00508 0.00232 2.09625 A28 2.11286 -0.00120 0.00367 -0.00790 -0.00423 2.10864 A29 2.07211 0.00029 -0.00060 0.00193 0.00133 2.07344 A30 2.08473 -0.00021 0.00055 -0.00142 -0.00087 2.08386 A31 2.12920 0.00011 -0.00050 0.00081 0.00030 2.12950 A32 2.06631 0.00010 -0.00009 0.00078 0.00069 2.06699 A33 2.06993 0.00002 0.00000 0.00016 0.00016 2.07010 A34 2.08885 -0.00000 0.00000 -0.00017 -0.00017 2.08868 A35 2.12269 -0.00002 -0.00002 0.00005 0.00003 2.12272 A36 2.03966 -0.00002 -0.00004 0.00002 -0.00002 2.03964 A37 2.08032 0.00003 -0.00008 -0.00003 -0.00011 2.08021 A38 2.16089 -0.00001 -0.00002 0.00033 0.00031 2.16120 A39 2.14912 -0.00004 0.00024 -0.00007 0.00017 2.14929 A40 2.07109 -0.00057 0.00183 -0.00366 -0.00183 2.06926 A41 2.11693 0.00057 -0.00180 0.00388 0.00208 2.11901 A42 2.09376 -0.00000 0.00002 -0.00058 -0.00056 2.09320 A43 2.23760 -0.00030 -0.00177 0.00019 -0.00158 2.23602 A44 2.03911 0.00018 0.00117 -0.00020 0.00098 2.04009 A45 2.00648 0.00011 0.00059 0.00001 0.00060 2.00708 A46 1.95851 0.00017 0.00024 0.00020 0.00044 1.95895 A47 2.19281 -0.00031 -0.00085 -0.00009 -0.00094 2.19187 A48 2.13082 0.00015 0.00066 -0.00009 0.00058 2.13140 A49 1.94904 0.00004 0.00005 0.00017 0.00021 1.94925 A50 2.10336 -0.00004 -0.00004 0.00006 0.00002 2.10338 A51 2.23076 0.00000 -0.00002 -0.00025 -0.00027 2.23049 A52 2.00177 0.00001 0.00001 0.00007 0.00007 2.00184 A53 2.09029 -0.00004 0.00003 -0.00010 -0.00007 2.09022 A54 2.19108 0.00003 -0.00004 0.00004 -0.00000 2.19107 A55 2.12584 0.00000 -0.00000 0.00004 0.00004 2.12587 A56 2.08362 0.00001 -0.00001 0.00000 -0.00001 2.08361 A57 2.07373 -0.00001 0.00001 -0.00004 -0.00003 2.07370 A58 2.10932 0.00001 0.00000 0.00000 0.00000 2.10932 A59 2.10393 -0.00002 0.00002 -0.00005 -0.00003 2.10390 A60 2.06991 0.00001 -0.00002 0.00005 0.00002 2.06994 A61 2.09276 0.00002 -0.00002 0.00004 0.00002 2.09278 A62 2.10137 -0.00001 0.00001 0.00001 0.00002 2.10139 A63 2.08906 -0.00001 0.00000 -0.00005 -0.00004 2.08902 A64 2.08868 -0.00004 0.00003 -0.00004 -0.00002 2.08866 A65 2.09539 0.00001 -0.00002 0.00001 -0.00001 2.09538 A66 2.09912 0.00002 -0.00001 0.00004 0.00003 2.09915 A67 2.09453 0.00001 -0.00001 -0.00001 -0.00002 2.09452 A68 2.08836 -0.00001 0.00001 -0.00003 -0.00002 2.08834 A69 2.10030 -0.00001 0.00000 0.00004 0.00004 2.10033 A70 2.10735 0.00001 -0.00001 0.00005 0.00004 2.10739 A71 2.07448 -0.00001 0.00001 -0.00011 -0.00010 2.07438 A72 2.10135 0.00000 -0.00000 0.00006 0.00006 2.10141 A73 3.13972 0.00002 0.00018 0.00082 0.00100 3.14071 A74 3.14140 -0.00000 -0.00005 -0.00022 -0.00028 3.14112 D1 -0.00267 -0.00008 -0.00104 -0.00387 -0.00491 -0.00757 D2 3.09039 -0.00002 0.00017 -0.00315 -0.00298 3.08741 D3 -0.00408 0.00007 0.00098 0.00369 0.00467 0.00059 D4 3.12964 0.00002 0.00027 0.00068 0.00095 3.13059 D5 -2.92604 -0.00006 -0.00237 -0.00509 -0.00746 -2.93350 D6 -0.86736 -0.00020 -0.00031 -0.01121 -0.01151 -0.87887 D7 1.23457 -0.00006 -0.00193 -0.00590 -0.00783 1.22674 D8 0.00123 0.00013 0.00220 0.00310 0.00531 0.00654 D9 3.13934 -0.00005 -0.00132 -0.00087 -0.00218 3.13716 D10 -0.01011 -0.00001 0.00214 -0.00351 -0.00138 -0.01149 D11 3.11632 0.00002 -0.00215 0.00240 0.00025 3.11657 D12 -0.01367 0.00016 0.00640 -0.00096 0.00544 -0.00823 D13 -3.05684 0.00025 0.00416 0.01624 0.02041 -3.03643 D14 0.00776 -0.00018 -0.00539 -0.00136 -0.00674 0.00102 D15 -3.13041 -0.00001 -0.00193 0.00254 0.00061 -3.12980 D16 0.01575 -0.00010 -0.00563 0.00300 -0.00263 0.01312 D17 -3.11153 -0.00013 -0.00158 -0.00259 -0.00417 -3.11570 D18 3.04772 -0.00019 -0.00311 -0.01613 -0.01923 3.02849 D19 -0.07955 -0.00022 0.00094 -0.02171 -0.02078 -0.10033 D20 1.76383 -0.00007 0.00452 -0.01135 -0.00683 1.75700 D21 -0.34248 0.00005 0.00188 -0.00688 -0.00499 -0.34746 D22 -2.43370 -0.00006 0.00311 -0.01025 -0.00714 -2.44083 D23 -1.25764 0.00002 0.00180 0.00950 0.01130 -1.24634 D24 2.91925 0.00014 -0.00084 0.01398 0.01314 2.93239 D25 0.82803 0.00003 0.00039 0.01060 0.01099 0.83902 D26 0.00896 0.00006 0.00080 0.00297 0.00378 0.01274 D27 -3.08608 0.00002 -0.00031 0.00229 0.00198 -3.08410 D28 -0.01246 -0.00000 -0.00004 -0.00012 -0.00016 -0.01262 D29 3.13957 -0.00001 -0.00013 -0.00069 -0.00082 3.13875 D30 1.18232 0.00002 -0.00617 -0.01505 -0.02122 1.16109 D31 -0.90019 -0.00018 -0.00448 -0.01751 -0.02200 -0.92219 D32 -2.97942 0.00001 -0.01007 -0.01078 -0.02085 -3.00027 D33 -3.01817 0.00000 -0.00394 -0.01811 -0.02205 -3.04022 D34 1.18251 -0.00019 -0.00226 -0.02057 -0.02283 1.15968 D35 -0.89672 -0.00000 -0.00785 -0.01384 -0.02168 -0.91840 D36 -0.92445 0.00001 -0.00428 -0.01696 -0.02124 -0.94569 D37 -3.00696 -0.00018 -0.00259 -0.01942 -0.02202 -3.02897 D38 1.19700 0.00000 -0.00818 -0.01269 -0.02087 1.17613 D39 -0.07437 -0.00007 -0.00665 0.00133 -0.00532 -0.07969 D40 -3.11536 -0.00007 -0.01044 0.01160 0.00116 -3.11419 D41 1.93360 -0.00003 -0.00754 0.00141 -0.00613 1.92747 D42 -1.10739 -0.00003 -0.01133 0.01168 0.00035 -1.10703 D43 -2.22164 -0.00020 -0.00222 -0.00570 -0.00792 -2.22956 D44 1.02057 -0.00020 -0.00601 0.00457 -0.00144 1.01912 D45 0.14867 -0.00010 -0.00372 0.00484 0.00112 0.14979 D46 -2.99194 -0.00010 -0.00365 0.00397 0.00031 -2.99163 D47 -1.89668 -0.00014 -0.00104 0.00150 0.00045 -1.89623 D48 1.24589 -0.00013 -0.00098 0.00062 -0.00036 1.24553 D49 2.28888 0.00019 -0.00744 0.01266 0.00521 2.29409 D50 -0.85174 0.00019 -0.00738 0.01178 0.00440 -0.84733 D51 -3.06653 0.00006 -0.00047 0.00569 0.00522 -3.06131 D52 -0.00879 0.00008 -0.00107 0.00809 0.00701 -0.00178 D53 -0.02321 -0.00003 0.00346 -0.00491 -0.00145 -0.02466 D54 3.03453 -0.00000 0.00286 -0.00251 0.00034 3.03487 D55 0.02874 0.00003 0.00005 -0.00113 -0.00109 0.02765 D56 3.11425 0.00002 0.00113 -0.00813 -0.00700 3.10725 D57 -3.01348 -0.00000 -0.00358 0.00882 0.00524 -3.00823 D58 0.07204 -0.00002 -0.00249 0.00182 -0.00067 0.07137 D59 -3.13634 0.00003 -0.00140 0.00303 0.00163 -3.13471 D60 -0.05769 0.00004 -0.00165 0.00363 0.00198 -0.05571 D61 0.08609 0.00001 -0.00079 0.00071 -0.00009 0.08600 D62 -3.11845 0.00002 -0.00104 0.00131 0.00027 -3.11818 D63 -3.11793 -0.00000 -0.00143 0.00141 -0.00001 -3.11795 D64 0.09398 -0.00004 0.00076 -0.00354 -0.00278 0.09120 D65 0.08728 -0.00001 -0.00118 0.00079 -0.00038 0.08689 D66 -2.98400 -0.00005 0.00101 -0.00416 -0.00315 -2.98715 D67 -0.03743 -0.00004 0.00223 -0.00407 -0.00184 -0.03927 D68 3.03027 0.00000 -0.00006 0.00111 0.00105 3.03132 D69 3.04230 0.00001 0.00080 -0.00458 -0.00379 3.03851 D70 -0.04171 0.00006 -0.00042 0.00285 0.00243 -0.03929 D71 0.07059 -0.00009 -0.00164 -0.00201 -0.00365 0.06694 D72 -3.12404 -0.00003 -0.00034 -0.00122 -0.00155 -3.12560 D73 -3.07197 -0.00009 -0.00170 -0.00115 -0.00285 -3.07482 D74 0.01659 -0.00004 -0.00040 -0.00036 -0.00075 0.01583 D75 0.01027 -0.00006 -0.00077 -0.00293 -0.00370 0.00657 D76 3.14073 -0.00005 -0.00068 -0.00232 -0.00300 3.13774 D77 -3.12274 0.00001 0.00000 0.00035 0.00035 -3.12238 D78 0.00772 0.00001 0.00010 0.00096 0.00106 0.00878 D79 -3.07212 0.00003 -0.00004 0.00424 0.00420 -3.06792 D80 0.06893 0.00003 -0.00002 0.00410 0.00408 0.07301 D81 0.08113 0.00002 -0.00014 0.00361 0.00346 0.08459 D82 -3.06101 0.00002 -0.00012 0.00346 0.00335 -3.05766 D83 -3.13861 0.00000 0.00003 0.00009 0.00011 -3.13849 D84 0.01018 0.00001 0.00000 0.00044 0.00044 0.01062 D85 0.00353 0.00000 0.00000 0.00023 0.00023 0.00376 D86 -3.13087 0.00001 -0.00002 0.00058 0.00056 -3.13031 D87 3.13885 -0.00000 -0.00002 -0.00005 -0.00007 3.13877 D88 -0.00209 -0.00000 0.00000 -0.00010 -0.00010 -0.00219 D89 -0.00327 -0.00000 -0.00000 -0.00019 -0.00019 -0.00346 D90 3.13898 -0.00000 0.00002 -0.00024 -0.00022 3.13876 D91 -0.00127 -0.00000 0.00000 -0.00011 -0.00011 -0.00137 D92 -3.14037 0.00000 -0.00001 0.00003 0.00002 -3.14035 D93 3.13327 -0.00001 0.00003 -0.00045 -0.00043 3.13284 D94 -0.00583 -0.00000 0.00001 -0.00032 -0.00030 -0.00613 D95 -0.00130 -0.00000 -0.00001 -0.00006 -0.00007 -0.00136 D96 -3.14154 -0.00000 -0.00001 0.00002 0.00001 -3.14154 D97 3.13782 -0.00000 0.00000 -0.00020 -0.00019 3.13763 D98 -0.00243 -0.00000 -0.00000 -0.00012 -0.00012 -0.00254 D99 0.00154 0.00000 0.00001 0.00010 0.00011 0.00165 D100 -3.14065 0.00000 -0.00001 0.00010 0.00009 -3.14055 D101 -3.14140 0.00000 0.00001 0.00002 0.00004 -3.14136 D102 -0.00040 0.00000 -0.00000 0.00002 0.00002 -0.00038 D103 0.00077 0.00000 -0.00000 0.00003 0.00002 0.00079 D104 -3.14149 0.00000 -0.00003 0.00008 0.00005 -3.14144 D105 -3.14023 0.00000 0.00001 0.00003 0.00004 -3.14019 D106 0.00070 0.00000 -0.00001 0.00008 0.00007 0.00077 Item Value Threshold Converged? Maximum Force 0.001198 0.000002 NO RMS Force 0.000158 0.000001 NO Maximum Displacement 0.119470 0.000006 NO RMS Displacement 0.022598 0.000004 NO Predicted change in Energy=-2.952529D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.224096 5.313211 7.772195 2 9 0 -0.117499 7.421462 1.248737 3 9 0 2.959651 10.164923 4.840092 4 8 0 2.689791 5.914274 5.053649 5 1 0 1.738364 5.735652 5.050490 6 7 0 4.944292 6.126550 1.570878 7 7 0 4.852393 8.181886 2.539988 8 7 0 4.708908 7.199703 3.474347 9 7 0 1.858751 7.699428 8.787792 10 7 0 -0.110767 9.182057 16.003769 11 6 0 4.989988 7.484041 1.423328 12 6 0 4.757525 5.986420 2.870837 13 6 0 4.398599 7.528433 4.846454 14 6 0 2.888342 7.320709 5.159303 15 6 0 2.030555 8.105436 4.097303 16 6 0 1.281150 7.405422 3.144062 17 6 0 0.606013 8.111148 2.153876 18 6 0 0.601952 9.513271 2.123103 19 6 0 1.381646 10.156959 3.053530 20 6 0 2.102287 9.498478 4.006982 21 6 0 2.521715 7.833097 6.497817 22 6 0 2.191649 7.105928 7.632117 23 6 0 1.789820 5.474619 9.419145 24 6 0 1.642401 6.814999 9.785221 25 6 0 1.269865 7.301454 11.127362 26 6 0 1.120048 6.426875 12.216730 27 6 0 0.765216 6.905709 13.470791 28 6 0 0.553155 8.281422 13.661070 29 6 0 0.703698 9.164620 12.578729 30 6 0 1.058408 8.676461 11.328414 31 6 0 0.186940 8.779057 14.953909 32 1 0 5.138142 7.969448 0.468961 33 1 0 4.641413 5.062912 3.417849 34 1 0 1.268431 6.324228 3.105645 35 1 0 -0.052959 10.026527 1.422682 36 1 0 2.504489 8.908945 6.622708 37 1 0 1.651867 4.600030 10.038393 38 1 0 1.286625 5.361958 12.095637 39 1 0 0.652730 6.224202 14.306755 40 1 0 0.540871 10.226654 12.726174 41 1 0 1.176369 9.351774 10.489399 42 1 0 4.667882 8.570345 5.004262 43 1 0 4.970187 6.885275 5.520514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.244535 0.000000 3 F 5.716413 5.467473 0.000000 4 O 2.822878 4.962846 4.264557 0.000000 5 H 2.796796 4.554064 4.599376 0.968055 0.000000 6 N 6.820361 5.234720 5.561926 4.154218 4.747471 7 N 6.520217 5.190895 3.578462 4.017138 4.688694 8 N 5.310804 5.319465 3.703740 2.867639 3.667670 9 N 2.618959 7.798729 4.782780 4.221519 4.223545 10 N 9.390334 14.859701 11.619861 11.765486 11.630620 11 C 7.257463 5.110853 4.794129 4.575401 5.175541 12 C 5.558308 5.334455 4.956835 3.007556 3.732172 13 C 4.265634 5.774958 3.003614 2.359759 3.214428 14 C 3.361320 4.933331 2.862960 1.424304 1.961299 15 C 4.619395 3.632669 2.378328 2.479996 2.570957 16 C 5.165860 2.355574 3.648113 2.802555 2.575198 17 C 6.481678 1.348485 4.119874 4.192502 3.913512 18 C 7.223856 2.378611 3.655876 5.089199 4.912375 19 C 6.814500 3.603839 2.383687 4.869506 4.864469 20 C 5.630997 4.104797 1.368683 3.779840 3.921761 21 C 2.839443 5.889629 2.894349 2.407437 2.666022 22 C 1.798474 6.795532 4.212206 2.883866 2.957689 23 C 1.710875 8.612992 6.658467 4.478929 4.376750 24 C 2.577986 8.737081 6.116489 4.929108 4.857147 25 C 4.015073 9.976292 7.112285 6.389871 6.292821 26 C 4.713073 11.082309 8.471831 7.350958 7.226001 27 C 6.094127 12.264737 9.482984 8.691100 8.556724 28 C 6.803027 12.460149 9.335333 9.179123 9.056918 29 C 6.344110 11.492679 8.122587 8.434224 8.336830 30 C 5.031598 10.225344 6.923046 7.047252 6.965847 31 C 8.230377 13.775612 10.578177 10.605960 10.476017 32 H 8.299668 5.341358 5.354693 5.589054 6.126887 33 H 4.986621 5.737163 5.557123 2.685048 3.397909 34 H 4.869511 2.563753 4.540867 2.446026 2.085589 35 H 8.229012 2.611664 4.557813 6.133288 5.897579 36 H 3.785399 6.161735 2.227638 3.385903 3.623342 37 H 2.443712 9.399424 7.726621 5.258536 5.116278 38 H 4.424181 11.129616 8.860610 7.201633 7.069499 39 H 6.782298 13.135391 10.510417 9.479749 9.332509 40 H 7.177540 11.833600 8.248914 9.059918 8.973250 41 H 4.979049 9.528380 5.979630 6.607135 6.555449 42 H 4.923663 6.190619 2.342581 3.312098 4.076726 43 H 3.883615 6.664842 3.906575 2.522104 3.462258 6 7 8 9 10 6 N 0.000000 7 N 2.274209 0.000000 8 N 2.197785 1.363194 0.000000 9 N 8.004896 6.944761 6.050274 0.000000 10 N 15.594810 14.384252 13.570019 7.625452 0.000000 11 C 1.366250 1.323952 2.089624 8.005395 15.539955 12 C 1.320762 2.222281 1.355966 6.807910 14.366150 13 C 3.604505 2.439818 1.444656 4.691931 12.147203 14 C 4.304618 3.385252 2.483582 3.790702 11.404461 15 C 4.334591 3.223948 2.895168 4.711162 12.145300 16 C 4.186769 3.704264 3.449772 5.680823 13.056261 17 C 4.806161 4.264485 4.405465 6.763705 13.909715 18 C 5.534505 4.473547 4.903625 7.020517 13.902898 19 C 5.579865 4.026254 4.471366 6.256904 13.072353 20 C 5.038005 3.383573 3.516040 5.113906 12.203304 21 C 5.749427 4.606314 3.785020 2.387755 9.955540 22 C 6.728659 5.845256 4.861321 1.341137 8.927261 23 C 8.483573 8.001965 6.843801 2.313684 7.791957 24 C 8.879858 8.041506 7.026990 1.350513 6.880909 25 C 10.305737 9.346264 8.390829 2.445150 5.405752 26 C 11.315883 10.519020 9.481901 3.731312 4.842272 27 C 12.636444 11.739510 10.750258 4.874042 3.516402 28 C 13.042174 11.923582 11.054851 5.078596 2.596185 29 C 12.181350 10.906592 10.138657 4.225179 3.520591 30 C 10.807944 9.585163 8.785974 2.837235 4.845776 31 C 14.449004 13.275108 12.438766 6.479317 1.163291 32 H 2.155938 2.101413 3.131947 8.945964 16.442377 33 H 2.152758 3.247022 2.138603 6.597780 14.069681 34 H 3.988300 4.076229 3.569212 5.875921 13.282733 35 H 6.340686 5.358503 5.905560 7.957064 14.605635 36 H 6.262216 4.765487 4.206322 2.562714 9.742611 37 H 9.212445 8.905006 7.693537 3.348592 7.725773 38 H 11.168424 10.581924 9.456002 4.090591 5.640865 39 H 13.439851 12.646205 11.607982 5.838641 3.494523 40 H 12.674447 11.248497 10.589205 4.861536 3.501206 41 H 10.204869 8.836002 8.143783 2.468069 5.665139 42 H 4.223347 2.501517 2.054503 4.792161 12.008282 43 H 4.021935 3.252478 2.086608 4.584646 11.873918 11 12 13 14 15 11 C 0.000000 12 C 2.095755 0.000000 13 C 3.474118 2.531737 0.000000 14 C 4.289650 3.242105 1.556246 0.000000 15 C 4.036646 3.664808 2.549861 1.574624 0.000000 16 C 4.089325 3.764758 3.554119 2.579038 1.400106 17 C 4.488451 4.718427 4.687563 3.855699 2.409619 18 C 4.884907 5.501506 5.076490 4.387872 2.814315 19 C 4.777256 5.368736 4.384715 3.840407 2.391504 20 C 4.367155 4.547051 3.139879 2.586195 1.397809 21 C 5.653729 4.643711 2.518435 1.479384 2.465335 22 C 6.820757 5.523297 3.578975 2.578046 3.676939 23 C 8.843751 7.207604 5.650964 4.770855 5.941478 24 C 9.031899 7.628843 5.700617 4.817388 5.845366 25 C 10.394273 9.058879 7.020706 6.183653 7.116654 26 C 11.514840 10.038474 8.141456 7.330285 8.340964 27 C 12.779848 11.364095 9.379150 8.588406 9.534291 28 C 13.041611 11.805630 9.646341 8.868828 9.678808 29 C 12.068122 10.989887 8.724533 7.951135 8.649682 30 C 10.723335 9.615113 7.381779 6.576067 7.318477 31 C 14.416065 13.217023 11.021016 10.264437 11.032614 32 H 1.080920 3.137878 4.461375 5.242306 4.779169 33 H 3.156182 1.079616 2.859836 3.347172 4.066348 34 H 4.245626 3.513264 3.778687 2.799035 2.176447 35 H 5.647615 6.446734 6.146467 5.471293 3.896822 36 H 5.936463 5.262495 2.940841 2.193488 2.692194 37 H 9.678838 7.933540 6.563255 5.721581 6.908533 38 H 11.494185 9.875932 8.180994 7.383423 8.488430 39 H 13.652167 12.152617 10.258160 9.480304 10.472361 40 H 12.452746 11.527681 9.178913 8.438760 9.009780 41 H 10.011281 9.066023 6.749087 5.955334 6.568249 42 H 3.755914 3.352045 1.087656 2.179997 2.827403 43 H 4.140754 2.806057 1.093034 2.157348 3.486511 16 17 18 19 20 16 C 0.000000 17 C 1.390801 0.000000 18 C 2.438584 1.402466 0.000000 19 C 2.754859 2.365656 1.374028 0.000000 20 C 2.408273 2.756361 2.408366 1.364548 0.000000 21 C 3.601331 4.755739 5.064248 4.308504 3.025504 22 C 4.589264 5.791013 6.218655 5.561326 4.344408 23 C 6.585091 7.819004 8.423418 7.912773 6.751340 24 C 6.677132 7.809707 8.189704 7.520130 6.387535 25 C 7.983985 9.034365 9.295963 8.564646 7.497977 26 C 9.126709 10.215774 10.567666 9.896776 8.820402 27 C 10.351678 11.382047 11.644572 10.930231 9.903226 28 C 10.578507 11.508575 11.603642 10.803885 9.853042 29 C 9.614633 10.478402 10.461932 9.600717 8.691510 30 C 8.285456 9.203064 9.254532 8.412494 7.441019 31 C 11.939709 12.824296 12.858495 12.039309 11.136486 32 H 4.727650 4.837274 5.069181 5.057318 4.906317 33 H 4.105323 5.212851 6.148114 6.058722 5.144753 34 H 1.081952 2.130199 3.402878 3.834757 3.403467 35 H 3.407813 2.153501 1.087626 2.175953 3.406248 36 H 3.982225 4.920483 4.922530 3.944280 2.711335 37 H 7.452480 8.694100 9.375184 8.929770 7.783032 38 H 9.181856 10.337306 10.823752 10.235270 9.121537 39 H 11.242593 12.298586 12.619902 11.942904 10.904468 40 H 10.016199 10.782073 10.627218 9.709367 8.887776 41 H 7.599556 8.446621 8.387547 7.482153 6.549853 42 H 4.035757 4.983406 5.071683 4.137879 2.904871 43 H 4.418944 5.646506 6.126193 5.446793 4.164668 21 22 23 24 25 21 C 0.000000 22 C 1.387211 0.000000 23 C 3.825212 2.452775 0.000000 24 C 3.552005 2.241020 1.397270 0.000000 25 C 4.825190 3.620035 2.554541 1.475386 0.000000 26 C 6.053766 4.756902 3.030159 2.517087 1.405010 27 C 7.250358 6.013727 4.417427 3.789605 2.429597 28 C 7.442339 6.357257 5.234635 4.284747 2.809571 29 C 6.485030 5.560681 4.977824 3.769027 2.428662 30 C 5.117343 4.172939 3.798955 2.487475 1.405625 31 C 8.823350 7.773471 6.642450 5.717624 4.242464 32 H 6.573538 7.793478 9.876297 10.017268 11.358314 33 H 4.653304 5.285386 6.657074 7.253089 8.707180 34 H 3.918449 4.685332 6.391711 6.708013 8.081022 35 H 6.098941 7.219781 9.383983 9.117029 10.166450 36 H 1.083210 2.089892 4.486136 3.889640 4.939660 37 H 4.872888 3.515829 1.080465 2.229411 2.937596 38 H 6.242400 4.876834 2.725712 2.752440 2.167828 39 H 8.189087 6.906265 5.073812 4.666129 3.413190 40 H 6.960265 6.197855 5.922680 4.637020 3.412393 41 H 4.477618 3.773418 4.068673 2.673627 2.149315 42 H 2.716666 3.896392 6.112115 5.923879 7.116808 43 H 2.801517 3.496831 5.225323 5.409881 6.730700 26 27 28 29 30 26 C 0.000000 27 C 1.388473 0.000000 28 C 2.418022 1.404906 0.000000 29 C 2.792783 2.429452 1.405049 0.000000 30 C 2.419409 2.794871 2.419219 1.388310 0.000000 31 C 3.727680 2.458348 1.432894 2.461134 3.730174 32 H 12.511382 13.758692 13.969652 12.951417 11.622041 33 H 9.575004 10.930802 11.488961 10.781990 9.405992 34 H 9.112871 10.393633 10.759146 9.905860 8.555176 35 H 11.438745 12.472604 12.377031 11.214847 10.058893 36 H 6.274586 7.343996 7.330759 6.227552 4.928374 37 H 2.892291 4.228908 5.280493 5.309219 4.316670 38 H 1.084648 2.132155 3.392909 3.877295 3.409787 39 H 2.151201 1.084408 2.158467 3.410972 3.879261 40 H 3.877279 3.410785 2.158265 1.084513 2.150505 41 H 3.397334 3.878270 3.404929 2.150289 1.083471 42 H 8.318731 9.470160 9.589305 8.569741 7.282476 43 H 7.737764 8.993836 9.366325 8.556677 7.227867 31 32 33 34 35 31 C 0.000000 32 H 15.329175 0.000000 33 H 12.912502 4.170208 0.000000 34 H 12.148134 4.963216 3.614608 0.000000 35 H 13.590726 5.664689 7.117253 4.276150 0.000000 36 H 8.648516 6.759244 5.443301 4.536335 5.901677 37 H 6.616084 10.727587 7.278959 7.154221 10.323942 38 H 4.588637 12.522491 9.308492 9.041363 11.724532 39 H 2.676388 14.650916 11.654460 11.218465 13.451951 40 H 2.680225 13.284169 11.407172 10.407346 11.320848 41 H 4.608560 10.863502 8.967033 7.980874 9.174524 42 H 10.914114 4.599041 3.849608 4.495114 6.102009 43 H 10.744989 5.169317 2.801838 4.455262 7.203589 36 37 38 39 40 36 H 0.000000 37 H 5.564227 0.000000 38 H 6.634551 2.224003 0.000000 39 H 8.347541 4.674946 2.456487 0.000000 40 H 6.545567 6.333828 4.961753 4.304691 0.000000 41 H 4.112336 4.796726 4.302417 4.962672 2.484438 42 H 2.722918 7.085353 8.486120 10.400106 8.910864 43 H 3.374868 6.053496 7.689041 9.812006 9.094239 41 42 43 41 H 0.000000 42 H 6.548895 0.000000 43 H 6.720602 1.788118 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): 0.3311083 0.0573362 0.0543960 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 2799.3698147172 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2799.3215001343 Hartrees. 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 Initial guess from the checkpoint file: "/tmp/Gau-27449.chk" B after Tr= -0.024053 0.016059 -0.011329 Rot= 0.999999 -0.000323 0.000132 0.000978 Ang= -0.12 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 5 forward-backward iterations Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. SCF Done: E(RB3LYP) = -1754.77270629 A.U. after 14 cycles NFock= 14 Conv=0.79D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000265982 0.000048211 0.000186156 2 9 0.000031089 0.000020953 0.000001342 3 9 -0.000090748 0.000459632 0.000166945 4 8 0.000130822 0.000290014 -0.000087674 5 1 -0.000387750 -0.000024988 -0.000059890 6 7 -0.000272374 -0.000062588 0.000110930 7 7 -0.000697655 0.000005438 -0.000415793 8 7 0.000424096 -0.000006822 0.000540403 9 7 0.000134776 -0.000022627 -0.000064282 10 7 0.000003185 -0.000020659 0.000023803 11 6 0.000696510 0.000106611 0.000214802 12 6 -0.000290058 0.000101264 -0.000338151 13 6 0.000047764 -0.000381519 0.000046084 14 6 0.000234559 0.000071535 -0.000233636 15 6 -0.000028599 -0.000441626 -0.000311706 16 6 0.000020118 0.000033732 0.000076761 17 6 -0.000028832 0.000061445 0.000040663 18 6 -0.000027773 -0.000087285 0.000009812 19 6 0.000047618 0.000047514 0.000104981 20 6 -0.000168391 0.000002626 -0.000349237 21 6 0.000024964 0.000150390 -0.000039330 22 6 -0.000208107 0.000003114 0.000134739 23 6 -0.000276129 0.000054520 -0.000026173 24 6 0.000143151 -0.000100467 0.000019278 25 6 0.000008648 0.000022037 0.000030261 26 6 -0.000002177 0.000040153 0.000019913 27 6 0.000008408 0.000033946 -0.000049019 28 6 -0.000000197 -0.000024595 0.000052021 29 6 0.000004582 -0.000035979 -0.000021467 30 6 -0.000023855 -0.000028198 0.000011230 31 6 -0.000013461 0.000053174 -0.000030918 32 1 0.000005719 0.000006537 -0.000050505 33 1 0.000127119 -0.000066791 -0.000095001 34 1 0.000025798 -0.000114293 0.000134807 35 1 0.000001638 0.000049017 -0.000008747 36 1 -0.000041004 -0.000028572 0.000110921 37 1 -0.000025263 -0.000040446 -0.000002489 38 1 0.000017503 -0.000040815 -0.000017423 39 1 0.000000119 -0.000023659 0.000017938 40 1 -0.000003820 0.000027997 0.000001291 41 1 0.000007354 0.000019730 -0.000012262 42 1 0.000005306 -0.000121864 0.000113123 43 1 0.000169368 -0.000035794 0.000045496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000697655 RMS 0.000169945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000867559 RMS 0.000154857 Search for a local minimum. Step number 6 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= -3.25D-06 DEPred=-2.95D-05 R= 1.10D-01 Trust test= 1.10D-01 RLast= 8.38D-02 DXMaxT set to 1.26D-01 ITU= 0 1 -1 -1 0 0 Eigenvalues --- 0.00311 0.00589 0.00993 0.01063 0.01083 Eigenvalues --- 0.01122 0.01398 0.01448 0.01491 0.01510 Eigenvalues --- 0.01649 0.01652 0.01731 0.01760 0.01886 Eigenvalues --- 0.01963 0.02020 0.02021 0.02086 0.02092 Eigenvalues --- 0.02094 0.02129 0.02130 0.02139 0.02155 Eigenvalues --- 0.02163 0.02166 0.02178 0.02227 0.02239 Eigenvalues --- 0.02253 0.02357 0.02399 0.02418 0.02479 Eigenvalues --- 0.03185 0.03836 0.04666 0.05617 0.07004 Eigenvalues --- 0.07172 0.08006 0.09342 0.12722 0.15915 Eigenvalues --- 0.15968 0.15992 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16085 Eigenvalues --- 0.17442 0.20218 0.22000 0.22965 0.22990 Eigenvalues --- 0.23112 0.23335 0.23459 0.23664 0.23821 Eigenvalues --- 0.24028 0.24099 0.24778 0.24858 0.24953 Eigenvalues --- 0.24971 0.24999 0.25000 0.25005 0.25012 Eigenvalues --- 0.25543 0.26092 0.26997 0.29876 0.33858 Eigenvalues --- 0.34208 0.34339 0.34997 0.35009 0.35147 Eigenvalues --- 0.35312 0.35357 0.35391 0.35411 0.35531 Eigenvalues --- 0.35622 0.35804 0.35873 0.35940 0.38729 Eigenvalues --- 0.39484 0.40538 0.41147 0.41867 0.41983 Eigenvalues --- 0.43190 0.44080 0.44200 0.44758 0.44784 Eigenvalues --- 0.45845 0.46062 0.46081 0.47559 0.48026 Eigenvalues --- 0.49031 0.49570 0.49997 0.51137 0.52314 Eigenvalues --- 0.52900 0.53023 0.53953 0.55053 0.55291 Eigenvalues --- 0.57554 0.61173 1.25597 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-4.12562489D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.69498 0.57295 -0.26793 Iteration 1 RMS(Cart)= 0.01245026 RMS(Int)= 0.00005311 Iteration 2 RMS(Cart)= 0.00011675 RMS(Int)= 0.00000438 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.39862 0.00001 0.00008 -0.00017 -0.00009 3.39854 R2 3.23309 -0.00001 -0.00002 -0.00001 -0.00003 3.23306 R3 2.54827 -0.00003 0.00003 -0.00006 -0.00003 2.54823 R4 2.58644 0.00027 -0.00004 0.00027 0.00023 2.58666 R5 1.82936 0.00039 0.00005 0.00053 0.00058 1.82994 R6 2.69155 -0.00021 0.00019 -0.00044 -0.00025 2.69129 R7 2.58184 -0.00001 -0.00001 -0.00004 -0.00004 2.58179 R8 2.49588 -0.00012 -0.00001 -0.00017 -0.00018 2.49570 R9 2.57606 0.00025 0.00006 0.00020 0.00026 2.57632 R10 2.50191 -0.00016 -0.00003 -0.00016 -0.00019 2.50171 R11 2.56240 0.00018 -0.00009 0.00035 0.00026 2.56267 R12 2.73001 0.00001 -0.00007 0.00003 -0.00005 2.72996 R13 2.53438 -0.00006 0.00006 -0.00016 -0.00010 2.53429 R14 2.55210 0.00005 -0.00000 0.00003 0.00003 2.55213 R15 2.19830 0.00001 -0.00000 0.00001 0.00001 2.19831 R16 2.04264 0.00005 0.00001 0.00009 0.00010 2.04274 R17 2.04018 -0.00000 0.00001 0.00006 0.00007 2.04025 R18 2.94088 0.00011 -0.00094 0.00114 0.00021 2.94108 R19 2.05537 -0.00010 0.00011 -0.00011 -0.00000 2.05537 R20 2.06553 0.00014 0.00006 0.00018 0.00024 2.06578 R21 2.97561 0.00023 -0.00053 0.00098 0.00045 2.97606 R22 2.79563 0.00034 0.00037 -0.00000 0.00037 2.79600 R23 2.64582 -0.00014 0.00016 -0.00029 -0.00013 2.64568 R24 2.64148 0.00052 -0.00037 0.00079 0.00042 2.64190 R25 2.62823 0.00001 0.00002 0.00003 0.00005 2.62829 R26 2.04459 0.00011 -0.00002 0.00023 0.00021 2.04480 R27 2.65028 -0.00005 0.00003 -0.00007 -0.00005 2.65023 R28 2.59654 -0.00003 0.00009 -0.00011 -0.00002 2.59651 R29 2.05531 0.00003 0.00001 0.00007 0.00008 2.05540 R30 2.57862 -0.00009 0.00011 -0.00019 -0.00008 2.57854 R31 2.62145 0.00023 0.00020 -0.00001 0.00020 2.62164 R32 2.04697 -0.00001 0.00018 -0.00018 -0.00000 2.04697 R33 2.64046 -0.00007 -0.00003 -0.00005 -0.00008 2.64038 R34 2.04178 0.00003 0.00001 0.00007 0.00008 2.04186 R35 2.78808 0.00003 0.00000 0.00008 0.00008 2.78816 R36 2.65508 -0.00001 -0.00000 -0.00002 -0.00002 2.65507 R37 2.65625 -0.00001 -0.00001 -0.00001 -0.00001 2.65623 R38 2.62383 -0.00000 -0.00001 0.00002 0.00002 2.62385 R39 2.04969 0.00004 0.00001 0.00011 0.00011 2.04980 R40 2.65489 0.00001 0.00000 0.00002 0.00002 2.65491 R41 2.04923 0.00003 0.00001 0.00007 0.00007 2.04931 R42 2.65516 0.00001 0.00000 0.00002 0.00002 2.65518 R43 2.70778 0.00001 -0.00001 0.00004 0.00004 2.70781 R44 2.62353 -0.00000 -0.00000 0.00002 0.00002 2.62354 R45 2.04943 0.00003 0.00001 0.00007 0.00007 2.04950 R46 2.04746 0.00002 0.00000 0.00006 0.00006 2.04752 A1 1.54715 0.00007 0.00019 -0.00015 0.00004 1.54719 A2 1.89595 -0.00008 0.00007 -0.00058 -0.00051 1.89543 A3 1.78896 0.00007 -0.00002 0.00011 0.00009 1.78905 A4 1.78163 0.00012 -0.00011 0.00029 0.00018 1.78181 A5 1.91330 -0.00023 0.00005 -0.00040 -0.00034 1.91296 A6 2.10558 -0.00018 -0.00006 -0.00043 -0.00049 2.10509 A7 2.25755 0.00040 0.00036 0.00028 0.00065 2.25820 A8 1.96750 0.00007 0.00024 -0.00021 0.00003 1.96752 A9 2.01435 -0.00002 0.00006 -0.00011 -0.00005 2.01430 A10 2.14853 -0.00001 -0.00001 -0.00000 -0.00001 2.14852 A11 2.12026 0.00003 -0.00002 0.00011 0.00009 2.12034 A12 1.92645 0.00007 -0.00003 0.00013 0.00010 1.92655 A13 2.22013 -0.00016 -0.00013 -0.00041 -0.00054 2.21959 A14 2.13652 0.00010 0.00021 0.00028 0.00048 2.13700 A15 1.94874 0.00023 -0.00040 0.00155 0.00115 1.94989 A16 1.87822 -0.00012 -0.00052 -0.00021 -0.00074 1.87748 A17 1.91718 -0.00002 0.00094 -0.00057 0.00037 1.91755 A18 1.91661 -0.00012 -0.00052 -0.00046 -0.00098 1.91563 A19 1.88070 0.00005 0.00054 0.00007 0.00061 1.88132 A20 1.92274 -0.00003 -0.00004 -0.00040 -0.00043 1.92231 A21 1.82572 0.00004 0.00073 -0.00068 0.00007 1.82579 A22 1.94565 -0.00048 0.00078 -0.00248 -0.00170 1.94395 A23 1.95474 0.00019 0.00228 -0.00267 -0.00039 1.95434 A24 1.90345 0.00047 -0.00082 0.00237 0.00154 1.90499 A25 1.95644 -0.00032 -0.00126 0.00080 -0.00048 1.95597 A26 1.87823 0.00009 -0.00165 0.00263 0.00094 1.87917 A27 2.09625 -0.00075 0.00117 -0.00223 -0.00107 2.09518 A28 2.10864 0.00087 -0.00121 0.00258 0.00137 2.11000 A29 2.07344 -0.00010 0.00000 -0.00003 -0.00003 2.07341 A30 2.08386 0.00007 -0.00011 0.00017 0.00006 2.08392 A31 2.12950 -0.00017 0.00025 -0.00068 -0.00043 2.12907 A32 2.06699 0.00010 -0.00015 0.00059 0.00045 2.06744 A33 2.07010 -0.00000 -0.00005 0.00007 0.00002 2.07011 A34 2.08868 -0.00003 0.00005 -0.00010 -0.00005 2.08863 A35 2.12272 0.00003 0.00001 0.00002 0.00003 2.12275 A36 2.03964 0.00001 0.00004 -0.00005 -0.00002 2.03962 A37 2.08021 0.00004 0.00009 0.00008 0.00017 2.08038 A38 2.16120 -0.00004 -0.00008 -0.00008 -0.00016 2.16104 A39 2.14929 0.00006 -0.00022 0.00035 0.00013 2.14942 A40 2.06926 0.00049 -0.00069 0.00149 0.00080 2.07006 A41 2.11901 -0.00042 0.00059 -0.00117 -0.00058 2.11842 A42 2.09320 -0.00006 0.00016 -0.00026 -0.00010 2.09310 A43 2.23602 0.00031 0.00168 -0.00162 0.00006 2.23608 A44 2.04009 -0.00003 -0.00110 0.00160 0.00050 2.04059 A45 2.00708 -0.00028 -0.00059 0.00003 -0.00056 2.00652 A46 1.95895 -0.00010 -0.00030 0.00028 -0.00002 1.95893 A47 2.19187 0.00020 0.00086 -0.00091 -0.00005 2.19183 A48 2.13140 -0.00011 -0.00062 0.00064 0.00001 2.13141 A49 1.94925 -0.00005 -0.00010 0.00005 -0.00004 1.94921 A50 2.10338 0.00000 0.00002 -0.00009 -0.00007 2.10331 A51 2.23049 0.00004 0.00010 0.00004 0.00014 2.23062 A52 2.00184 0.00000 -0.00003 0.00003 -0.00000 2.00184 A53 2.09022 -0.00001 -0.00000 -0.00006 -0.00006 2.09016 A54 2.19107 0.00001 0.00003 0.00002 0.00005 2.19113 A55 2.12587 -0.00001 -0.00001 0.00002 0.00001 2.12588 A56 2.08361 0.00001 0.00001 0.00002 0.00003 2.08364 A57 2.07370 -0.00000 0.00000 -0.00004 -0.00004 2.07366 A58 2.10932 0.00000 -0.00000 0.00001 0.00001 2.10933 A59 2.10390 -0.00002 -0.00000 -0.00007 -0.00007 2.10383 A60 2.06994 0.00001 0.00001 0.00005 0.00006 2.07000 A61 2.09278 0.00001 0.00001 0.00005 0.00005 2.09283 A62 2.10139 -0.00001 -0.00002 -0.00003 -0.00005 2.10134 A63 2.08902 0.00000 0.00001 -0.00001 -0.00000 2.08901 A64 2.08866 -0.00003 -0.00001 -0.00008 -0.00009 2.08856 A65 2.09538 0.00003 0.00001 0.00005 0.00007 2.09545 A66 2.09915 -0.00000 -0.00000 0.00003 0.00003 2.09917 A67 2.09452 0.00001 0.00001 0.00003 0.00004 2.09456 A68 2.08834 -0.00000 0.00000 -0.00002 -0.00002 2.08832 A69 2.10033 -0.00001 -0.00001 -0.00001 -0.00003 2.10031 A70 2.10739 0.00000 -0.00001 0.00003 0.00002 2.10741 A71 2.07438 0.00000 0.00002 -0.00003 -0.00000 2.07438 A72 2.10141 -0.00001 -0.00002 0.00000 -0.00002 2.10139 A73 3.14071 -0.00006 -0.00043 -0.00099 -0.00141 3.13930 A74 3.14112 0.00001 0.00012 0.00011 0.00023 3.14136 D1 -0.00757 0.00015 0.00220 0.00106 0.00326 -0.00431 D2 3.08741 0.00006 0.00079 0.00130 0.00209 3.08950 D3 0.00059 -0.00015 -0.00209 -0.00128 -0.00337 -0.00279 D4 3.13059 -0.00005 -0.00047 -0.00072 -0.00120 3.12939 D5 -2.93350 -0.00017 0.00389 -0.00459 -0.00070 -2.93421 D6 -0.87887 0.00018 0.00372 -0.00342 0.00030 -0.87857 D7 1.22674 0.00009 0.00370 -0.00365 0.00005 1.22679 D8 0.00654 -0.00024 -0.00312 -0.00020 -0.00332 0.00322 D9 3.13716 0.00005 0.00156 -0.00097 0.00059 3.13775 D10 -0.01149 0.00004 -0.00103 0.00161 0.00058 -0.01090 D11 3.11657 0.00018 0.00139 0.00208 0.00346 3.12003 D12 -0.00823 -0.00028 -0.00601 0.00218 -0.00383 -0.01206 D13 -3.03643 -0.00026 -0.00905 0.00669 -0.00236 -3.03879 D14 0.00102 0.00033 0.00572 -0.00123 0.00448 0.00550 D15 -3.12980 0.00005 0.00112 -0.00047 0.00065 -3.12915 D16 0.01312 0.00016 0.00462 -0.00251 0.00211 0.01523 D17 -3.11570 0.00003 0.00235 -0.00295 -0.00060 -3.11630 D18 3.02849 0.00008 0.00798 -0.00761 0.00037 3.02886 D19 -0.10033 -0.00004 0.00570 -0.00804 -0.00234 -0.10267 D20 1.75700 -0.00015 -0.00099 -0.00139 -0.00237 1.75462 D21 -0.34746 -0.00007 0.00024 -0.00161 -0.00137 -0.34884 D22 -2.44083 0.00005 0.00006 -0.00069 -0.00062 -2.44146 D23 -1.24634 -0.00007 -0.00467 0.00419 -0.00048 -1.24682 D24 2.93239 0.00001 -0.00344 0.00396 0.00052 2.93290 D25 0.83902 0.00013 -0.00362 0.00489 0.00127 0.84029 D26 0.01274 -0.00011 -0.00170 -0.00054 -0.00224 0.01050 D27 -3.08410 -0.00003 -0.00039 -0.00072 -0.00111 -3.08521 D28 -0.01262 -0.00001 0.00008 -0.00046 -0.00039 -0.01301 D29 3.13875 0.00002 0.00034 0.00023 0.00057 3.13932 D30 1.16109 0.00005 0.01066 0.00461 0.01527 1.17636 D31 -0.92219 0.00035 0.00975 0.00671 0.01646 -0.90573 D32 -3.00027 0.00012 0.01320 0.00138 0.01457 -2.98570 D33 -3.04022 -0.00002 0.00940 0.00503 0.01443 -3.02579 D34 1.15968 0.00028 0.00849 0.00712 0.01562 1.17530 D35 -0.91840 0.00005 0.01194 0.00180 0.01373 -0.90467 D36 -0.94569 -0.00010 0.00938 0.00432 0.01371 -0.93198 D37 -3.02897 0.00020 0.00848 0.00642 0.01490 -3.01407 D38 1.17613 -0.00002 0.01192 0.00109 0.01301 1.18914 D39 -0.07969 -0.00006 0.00614 -0.00828 -0.00214 -0.08183 D40 -3.11419 -0.00016 0.00673 -0.01181 -0.00508 -3.11927 D41 1.92747 0.00000 0.00699 -0.00909 -0.00211 1.92536 D42 -1.10703 -0.00010 0.00758 -0.01262 -0.00505 -1.11208 D43 -2.22956 -0.00005 0.00392 -0.00514 -0.00120 -2.23076 D44 1.01912 -0.00015 0.00452 -0.00867 -0.00415 1.01497 D45 0.14979 0.00020 0.00218 0.00080 0.00298 0.15277 D46 -2.99163 0.00016 0.00239 -0.00038 0.00200 -2.98963 D47 -1.89623 0.00024 0.00057 0.00290 0.00347 -1.89276 D48 1.24553 0.00020 0.00078 0.00172 0.00249 1.24803 D49 2.29409 -0.00021 0.00346 -0.00222 0.00124 2.29534 D50 -0.84733 -0.00025 0.00367 -0.00340 0.00027 -0.84707 D51 -3.06131 -0.00011 -0.00127 -0.00081 -0.00206 -3.06337 D52 -0.00178 -0.00007 -0.00141 0.00039 -0.00101 -0.00278 D53 -0.02466 0.00005 -0.00191 0.00282 0.00091 -0.02375 D54 3.03487 0.00009 -0.00204 0.00401 0.00196 3.03684 D55 0.02765 -0.00014 0.00030 -0.00045 -0.00014 0.02751 D56 3.10725 0.00004 0.00137 0.00057 0.00196 3.10921 D57 -3.00823 -0.00020 0.00083 -0.00380 -0.00298 -3.01121 D58 0.07137 -0.00002 0.00190 -0.00278 -0.00088 0.07048 D59 -3.13471 -0.00003 0.00045 -0.00056 -0.00011 -3.13481 D60 -0.05571 -0.00003 0.00051 -0.00073 -0.00021 -0.05592 D61 0.08600 -0.00004 0.00057 -0.00165 -0.00108 0.08492 D62 -3.11818 -0.00005 0.00063 -0.00182 -0.00119 -3.11937 D63 -3.11795 -0.00002 0.00097 -0.00160 -0.00062 -3.11857 D64 0.09120 0.00001 0.00033 -0.00079 -0.00045 0.09074 D65 0.08689 -0.00002 0.00092 -0.00143 -0.00052 0.08637 D66 -2.98715 0.00001 0.00028 -0.00062 -0.00035 -2.98750 D67 -0.03927 0.00006 -0.00096 0.00153 0.00057 -0.03871 D68 3.03132 0.00003 -0.00028 0.00068 0.00040 3.03173 D69 3.03851 0.00018 0.00061 0.00173 0.00234 3.04085 D70 -0.03929 -0.00004 -0.00045 0.00058 0.00013 -0.03915 D71 0.06694 0.00006 0.00223 -0.00222 0.00000 0.06694 D72 -3.12560 -0.00004 0.00070 -0.00198 -0.00128 -3.12688 D73 -3.07482 0.00010 0.00202 -0.00106 0.00097 -3.07385 D74 0.01583 0.00000 0.00050 -0.00081 -0.00032 0.01552 D75 0.00657 0.00013 0.00165 0.00130 0.00295 0.00953 D76 3.13774 0.00010 0.00137 0.00056 0.00193 3.13966 D77 -3.12238 0.00002 -0.00011 0.00069 0.00058 -3.12180 D78 0.00878 -0.00002 -0.00039 -0.00005 -0.00044 0.00834 D79 -3.06792 0.00000 -0.00126 0.00209 0.00083 -3.06709 D80 0.07301 0.00001 -0.00123 0.00211 0.00088 0.07389 D81 0.08459 0.00004 -0.00096 0.00286 0.00190 0.08649 D82 -3.05766 0.00004 -0.00094 0.00289 0.00195 -3.05572 D83 -3.13849 0.00000 -0.00005 0.00012 0.00007 -3.13842 D84 0.01062 0.00001 -0.00014 0.00031 0.00018 0.01080 D85 0.00376 -0.00000 -0.00007 0.00010 0.00003 0.00378 D86 -3.13031 0.00000 -0.00016 0.00029 0.00013 -3.13018 D87 3.13877 -0.00000 0.00004 -0.00014 -0.00010 3.13867 D88 -0.00219 -0.00000 0.00003 -0.00016 -0.00013 -0.00232 D89 -0.00346 -0.00000 0.00006 -0.00012 -0.00006 -0.00352 D90 3.13876 -0.00000 0.00005 -0.00013 -0.00008 3.13868 D91 -0.00137 0.00000 0.00003 -0.00001 0.00002 -0.00135 D92 -3.14035 0.00000 -0.00000 0.00003 0.00003 -3.14031 D93 3.13284 -0.00000 0.00011 -0.00019 -0.00008 3.13276 D94 -0.00613 -0.00000 0.00008 -0.00016 -0.00007 -0.00620 D95 -0.00136 -0.00000 0.00003 -0.00007 -0.00004 -0.00140 D96 -3.14154 -0.00000 0.00001 -0.00005 -0.00005 -3.14158 D97 3.13763 -0.00000 0.00006 -0.00010 -0.00005 3.13758 D98 -0.00254 -0.00000 0.00004 -0.00009 -0.00005 -0.00260 D99 0.00165 -0.00000 -0.00004 0.00005 0.00001 0.00166 D100 -3.14055 0.00000 -0.00002 0.00005 0.00003 -3.14052 D101 -3.14136 0.00000 -0.00002 0.00003 0.00001 -3.14135 D102 -0.00038 0.00000 -0.00000 0.00004 0.00004 -0.00035 D103 0.00079 0.00000 -0.00000 0.00005 0.00004 0.00083 D104 -3.14144 0.00000 0.00000 0.00006 0.00007 -3.14138 D105 -3.14019 0.00000 -0.00002 0.00004 0.00002 -3.14017 D106 0.00077 0.00000 -0.00001 0.00006 0.00004 0.00081 Item Value Threshold Converged? Maximum Force 0.000868 0.000002 NO RMS Force 0.000155 0.000001 NO Maximum Displacement 0.081542 0.000006 NO RMS Displacement 0.012459 0.000004 NO Predicted change in Energy=-1.979935D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.220434 5.309309 7.776204 2 9 0 -0.112982 7.411402 1.246755 3 9 0 2.956908 10.160057 4.841017 4 8 0 2.683200 5.907110 5.055915 5 1 0 1.730630 5.732994 5.051978 6 7 0 4.938987 6.155272 1.555022 7 7 0 4.856892 8.196854 2.553314 8 7 0 4.708555 7.202171 3.473785 9 7 0 1.859999 7.697226 8.789316 10 7 0 -0.106576 9.190203 16.004342 11 6 0 4.994570 7.514381 1.427323 12 6 0 4.749874 5.997456 2.852515 13 6 0 4.399416 7.513642 4.850150 14 6 0 2.887648 7.312636 5.160623 15 6 0 2.032846 8.097997 4.096332 16 6 0 1.284354 7.397152 3.143089 17 6 0 0.609566 8.101959 2.151972 18 6 0 0.604739 9.504037 2.120363 19 6 0 1.382878 10.148696 3.051402 20 6 0 2.103215 9.491318 4.005782 21 6 0 2.521740 7.827196 6.498716 22 6 0 2.190596 7.101857 7.634000 23 6 0 1.782970 5.473104 9.422059 24 6 0 1.640764 6.814208 9.787384 25 6 0 1.269467 7.302913 11.129099 26 6 0 1.117723 6.429819 12.219377 27 6 0 0.764034 6.910750 13.472969 28 6 0 0.555048 8.287129 13.661905 29 6 0 0.707570 9.168835 12.578609 30 6 0 1.061153 8.678593 11.328782 31 6 0 0.189962 8.786941 14.954244 32 1 0 5.146679 8.012598 0.480146 33 1 0 4.629577 5.066409 3.385739 34 1 0 1.271585 6.315792 3.106304 35 1 0 -0.049656 10.016686 1.418946 36 1 0 2.506849 8.903135 6.623116 37 1 0 1.641549 4.599276 10.041674 38 1 0 1.282004 5.364366 12.099327 39 1 0 0.650083 6.230299 14.309643 40 1 0 0.547158 10.231428 12.724951 41 1 0 1.180675 9.352818 10.489073 42 1 0 4.675169 8.551658 5.021832 43 1 0 4.967148 6.858316 5.515905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.245504 0.000000 3 F 5.717296 5.467911 0.000000 4 O 2.823383 4.958954 4.267159 0.000000 5 H 2.800147 4.549251 4.598602 0.968360 0.000000 6 N 6.841731 5.214910 5.546594 4.172099 4.764512 7 N 6.524370 5.198431 3.563382 4.028756 4.699728 8 N 5.318315 5.315135 3.699551 2.877912 3.676576 9 N 2.618865 7.801575 4.780984 4.221428 4.224054 10 N 9.390345 14.864405 11.616599 11.765611 11.631074 11 C 7.270932 5.111780 4.775455 4.592649 5.192761 12 C 5.578021 5.312728 4.949354 3.022296 3.744784 13 C 4.262491 5.775521 3.014038 2.359805 3.214632 14 C 3.361511 4.932737 2.866139 1.424172 1.961061 15 C 4.620977 3.632641 2.379188 2.478658 2.568625 16 C 5.167310 2.355596 3.648841 2.799268 2.571467 17 C 6.482729 1.348467 4.120284 4.189296 3.908813 18 C 7.224594 2.378537 3.655820 5.086782 4.907419 19 C 6.815051 3.603766 2.383363 4.868260 4.860212 20 C 5.631964 4.104852 1.368803 3.779643 3.918972 21 C 2.839457 5.890479 2.894750 2.407171 2.665443 22 C 1.798428 6.796998 4.211956 2.883852 2.958410 23 C 1.710861 8.613201 6.658199 4.479062 4.378115 24 C 2.577903 8.739257 6.115021 4.929127 4.858103 25 C 4.015060 9.979161 7.109902 6.389873 6.293545 26 C 4.713099 11.084971 8.469798 7.351131 7.227228 27 C 6.094165 12.267848 9.480363 8.691219 8.557715 28 C 6.803118 12.463913 9.331927 9.179139 9.057397 29 C 6.344115 11.496643 8.118644 8.434032 8.336775 30 C 5.031582 10.228960 6.919517 7.047057 6.965846 31 C 8.230493 13.779664 10.574441 10.605969 10.476408 32 H 8.312830 5.349128 5.331405 5.607091 6.145538 33 H 5.013895 5.706673 5.555259 2.699009 3.409484 34 H 4.870450 2.564237 4.541796 2.441446 2.082312 35 H 8.229667 2.611736 4.557472 6.130632 5.892228 36 H 3.785132 6.163931 2.226720 3.385761 3.622261 37 H 2.443688 9.398778 7.726532 5.258637 5.117648 38 H 4.424148 11.131697 8.859290 7.201915 7.071229 39 H 6.782335 13.138353 10.508060 9.479953 9.333770 40 H 7.177549 11.837961 8.244295 9.059609 8.972793 41 H 4.979028 9.532213 5.975548 6.606791 6.554965 42 H 4.911732 6.203046 2.360521 3.311002 4.076283 43 H 3.879795 6.658774 3.924033 2.516506 3.457836 6 7 8 9 10 6 N 0.000000 7 N 2.274068 0.000000 8 N 2.197896 1.363329 0.000000 9 N 8.012041 6.936766 6.050969 0.000000 10 N 15.602928 14.371948 13.570284 7.625811 0.000000 11 C 1.366226 1.323850 2.089805 8.003618 15.534463 12 C 1.320666 2.222235 1.356105 6.818078 14.378779 13 C 3.604744 2.439573 1.444633 4.690348 12.146226 14 C 4.306721 3.384941 2.484618 3.790961 11.405125 15 C 4.321816 3.219614 2.889548 4.713236 12.147870 16 C 4.173795 3.708152 3.445654 5.683422 13.059922 17 C 4.784331 4.267301 4.399831 6.766219 13.913493 18 C 5.506318 4.469562 4.896084 7.022477 13.905730 19 C 5.552702 4.015788 4.463243 6.257875 13.073478 20 C 5.017671 3.371651 3.508704 5.114696 12.204069 21 C 5.751394 4.599541 3.784577 2.387811 9.956041 22 C 6.738223 5.841363 4.863905 1.341086 8.927531 23 C 8.503886 8.002967 6.850598 2.313659 7.791897 24 C 8.892933 8.036601 7.030177 1.350527 6.881069 25 C 10.317239 9.338781 8.392932 2.445158 5.405862 26 C 11.331633 10.513638 9.485567 3.731302 4.841961 27 C 12.650630 11.732195 10.753039 4.874042 3.515923 28 C 13.051451 11.912800 11.055612 5.078682 2.596208 29 C 12.186301 10.893492 10.137725 4.225218 3.521212 30 C 10.813470 9.573324 8.785462 2.837274 4.846256 31 C 14.457458 13.263163 12.439056 6.479417 1.163297 32 H 2.155958 2.101417 3.132191 8.941143 16.431193 33 H 2.152414 3.247197 2.139034 6.617431 14.094891 34 H 3.985232 4.086394 3.568398 5.878028 13.286119 35 H 6.309960 5.354699 5.897832 7.959210 14.608904 36 H 6.257126 4.752349 4.202270 2.562236 9.742679 37 H 9.236747 8.908229 7.701867 3.348644 7.725669 38 H 11.188451 10.579659 9.461436 4.090537 5.640419 39 H 13.456623 12.640248 11.611700 5.838646 3.493647 40 H 12.675588 11.232786 10.586676 4.861580 3.502274 41 H 10.206198 8.821966 8.141590 2.468125 5.665832 42 H 4.222681 2.500497 2.053943 4.780081 11.995347 43 H 4.022892 3.252812 2.086950 4.590574 11.882243 11 12 13 14 15 11 C 0.000000 12 C 2.095736 0.000000 13 C 3.474184 2.532229 0.000000 14 C 4.291544 3.244217 1.556355 0.000000 15 C 4.029394 3.652614 2.551542 1.574863 0.000000 16 C 4.089413 3.748788 3.554046 2.578399 1.400035 17 C 4.483148 4.697003 4.689269 3.855473 2.409622 18 C 4.869255 5.478531 5.080648 4.388291 2.814408 19 C 4.756213 5.348739 4.390729 3.841403 2.391590 20 C 4.349328 4.532316 3.145901 2.587595 1.398032 21 C 5.650820 4.648366 2.518283 1.479579 2.466536 22 C 6.823143 5.534636 3.577467 2.578352 3.678624 23 C 8.854208 7.227474 5.649066 4.771167 5.942716 24 C 9.034869 7.643693 5.698740 4.817683 5.847214 25 C 10.394497 9.072998 7.018988 6.183956 7.118618 26 C 11.518448 10.055723 8.139391 7.330621 8.342909 27 C 12.781212 11.380468 9.377232 8.588733 9.536286 28 C 13.038078 11.818717 9.644920 8.869186 9.680902 29 C 12.060960 10.999762 8.723444 7.951398 8.651710 30 C 10.717557 9.625084 7.380635 6.576329 7.320492 31 C 14.411150 13.229734 11.019687 10.264799 11.034724 32 H 1.080973 3.137895 4.461423 5.244048 4.772845 33 H 3.156134 1.079652 2.861192 3.351129 4.054440 34 H 4.256313 3.502033 3.776131 2.797424 2.176218 35 H 5.630791 6.422212 6.150823 5.471726 3.896996 36 H 5.925677 5.262277 2.942092 2.193987 2.693987 37 H 9.692658 7.956167 6.561347 5.721866 6.909505 38 H 11.502060 9.895982 8.178522 7.383730 8.490256 39 H 13.655680 12.170796 10.256046 9.480650 10.474353 40 H 12.441792 11.534917 9.178166 8.438975 9.011762 41 H 10.002047 9.072742 6.748356 5.955541 6.570229 42 H 3.754790 3.351934 1.087654 2.179374 2.836235 43 H 4.140975 2.807478 1.093161 2.157998 3.487424 16 17 18 19 20 16 C 0.000000 17 C 1.390829 0.000000 18 C 2.438608 1.402443 0.000000 19 C 2.754834 2.365612 1.374016 0.000000 20 C 2.408382 2.756432 2.408402 1.364504 0.000000 21 C 3.602263 4.756689 5.065241 4.309332 3.026415 22 C 4.590943 5.792451 6.219775 5.561999 4.345241 23 C 6.586050 7.819331 8.423267 7.912428 6.751642 24 C 6.679335 7.811606 8.190955 7.520556 6.388090 25 C 7.986580 9.036745 9.297534 8.565076 7.498393 26 C 9.129212 10.217971 10.569014 9.897076 8.820834 27 C 10.354407 11.384543 11.646123 10.930522 9.903553 28 C 10.581562 11.511552 11.605626 10.804329 9.853305 29 C 9.617723 10.481536 10.464122 9.601242 8.691674 30 C 8.288394 9.205991 9.256601 8.413069 7.441287 31 C 11.942889 12.827449 12.860590 12.039729 11.136674 32 H 4.731554 4.836154 5.054100 5.033932 4.886655 33 H 4.084331 5.186255 6.123156 6.040072 5.132911 34 H 1.082060 2.130589 3.403185 3.834912 3.403620 35 H 3.407962 2.153620 1.087670 2.175889 3.406257 36 H 3.984102 4.922672 4.924824 3.946121 2.712806 37 H 7.452931 8.693744 9.374371 8.928991 7.783136 38 H 9.184032 10.339075 10.824754 10.235475 9.122039 39 H 11.245256 12.300965 12.621331 11.943150 10.904834 40 H 10.019414 10.785473 10.629661 9.709934 8.887800 41 H 7.602556 8.449738 8.389868 7.482864 6.550063 42 H 4.044773 4.996744 5.088610 4.155996 2.920661 43 H 4.414020 5.643688 6.128635 5.454114 4.173162 21 22 23 24 25 21 C 0.000000 22 C 1.387315 0.000000 23 C 3.825372 2.452785 0.000000 24 C 3.552126 2.241009 1.397228 0.000000 25 C 4.825299 3.620031 2.554579 1.475430 0.000000 26 C 6.053915 4.756929 3.030321 2.517125 1.405000 27 C 7.250490 6.013747 4.417570 3.789658 2.429605 28 C 7.442493 6.357321 5.234771 4.284879 2.809659 29 C 6.485083 5.560659 4.977823 3.769092 2.428677 30 C 5.117394 4.172907 3.798917 2.487526 1.405618 31 C 8.823506 7.773546 6.642609 5.717775 4.242570 32 H 6.568704 7.793940 9.885413 10.017598 11.355027 33 H 4.664284 5.304658 6.686235 7.277971 8.732234 34 H 3.918634 4.686418 6.392215 6.709809 8.083295 35 H 6.100000 7.220931 9.383628 9.118340 10.168171 36 H 1.083208 2.089617 4.485889 3.889255 4.939201 37 H 4.873065 3.515859 1.080508 2.229482 2.937788 38 H 6.242542 4.876840 2.725904 2.752424 2.167825 39 H 8.189247 6.906302 5.073978 4.666180 3.413210 40 H 6.960266 6.197813 5.922666 4.637097 3.412429 41 H 4.477602 3.773355 4.068594 2.673684 2.149331 42 H 2.709850 3.885672 6.099534 5.910738 7.103301 43 H 2.807965 3.500697 5.226457 5.414084 6.736354 26 27 28 29 30 26 C 0.000000 27 C 1.388482 0.000000 28 C 2.418076 1.404916 0.000000 29 C 2.792756 2.429406 1.405062 0.000000 30 C 2.419369 2.794832 2.419267 1.388318 0.000000 31 C 3.727769 2.458420 1.432913 2.461179 3.730240 32 H 12.511884 13.756275 13.961276 12.938910 11.611545 33 H 9.603393 10.958842 11.514096 10.803744 9.427271 34 H 9.115085 10.396121 10.761985 9.908710 8.557818 35 H 11.440179 12.474309 12.379300 11.217411 10.061274 36 H 6.274161 7.343533 7.330317 6.227030 4.927854 37 H 2.892693 4.229271 5.280797 5.309353 4.316751 38 H 1.084707 2.132250 3.393031 3.877328 3.409783 39 H 2.151211 1.084446 2.158505 3.410979 3.879260 40 H 3.877291 3.410787 2.158297 1.084551 2.150529 41 H 3.397328 3.878262 3.404992 2.150312 1.083501 42 H 8.304353 9.455753 9.575816 8.557315 7.270133 43 H 7.741978 8.999099 9.373658 8.565296 7.236003 31 32 33 34 35 31 C 0.000000 32 H 15.318883 0.000000 33 H 12.937652 4.170119 0.000000 34 H 12.151139 4.979177 3.593766 0.000000 35 H 13.593159 5.647975 7.090045 4.276618 0.000000 36 H 8.648073 6.745209 5.450417 4.537420 5.904159 37 H 6.616418 10.740555 7.310813 7.154206 10.322787 38 H 4.588804 12.528138 9.339253 9.043218 11.725525 39 H 2.676498 14.650972 11.684293 11.220891 13.453491 40 H 2.680276 13.267029 11.426480 10.410349 11.323782 41 H 4.608631 10.849148 8.984741 7.983550 9.177234 42 H 10.900700 4.597806 3.850433 4.500302 6.119727 43 H 10.752830 5.169475 2.804013 4.444963 7.206157 36 37 38 39 40 36 H 0.000000 37 H 5.564035 0.000000 38 H 6.634156 2.224539 0.000000 39 H 8.347115 4.675340 2.456555 0.000000 40 H 6.545009 6.333941 4.961824 4.304751 0.000000 41 H 4.111760 4.796742 4.302434 4.962702 2.484442 42 H 2.718319 7.072693 8.471325 10.385253 8.899446 43 H 3.385302 6.053549 7.691140 9.816379 9.104095 41 42 43 41 H 0.000000 42 H 6.537895 0.000000 43 H 6.729957 1.787950 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): 0.3317562 0.0572862 0.0544009 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 2799.4202630779 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2799.3719432060 Hartrees. 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 Initial guess from the checkpoint file: "/tmp/Gau-27449.chk" B after Tr= 0.011600 -0.007094 0.004779 Rot= 1.000000 0.000145 -0.000029 -0.000436 Ang= 0.05 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1754.77272540 A.U. after 13 cycles NFock= 13 Conv=0.75D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000020322 0.000004001 0.000066974 2 9 0.000005492 -0.000002271 -0.000006915 3 9 -0.000001574 0.000079614 0.000021791 4 8 0.000044690 -0.000024977 -0.000169408 5 1 -0.000095084 -0.000006698 -0.000012190 6 7 0.000032266 -0.000080197 0.000082988 7 7 -0.000093934 0.000005082 -0.000205688 8 7 0.000139678 -0.000120762 0.000346183 9 7 0.000046264 0.000000125 -0.000040096 10 7 -0.000002336 0.000020502 -0.000010365 11 6 0.000066756 0.000085535 0.000070566 12 6 -0.000181233 0.000109504 -0.000146770 13 6 -0.000128729 -0.000014720 -0.000009964 14 6 0.000091600 0.000046358 -0.000145868 15 6 0.000012898 -0.000123118 -0.000051969 16 6 0.000007088 -0.000012689 -0.000004660 17 6 -0.000017997 0.000077949 0.000012713 18 6 -0.000029060 -0.000085943 -0.000034482 19 6 -0.000000408 0.000031923 0.000049058 20 6 -0.000015036 -0.000005257 -0.000060976 21 6 0.000077111 0.000103595 0.000042673 22 6 0.000030047 -0.000007367 0.000058415 23 6 -0.000007491 0.000014512 0.000049702 24 6 -0.000019254 -0.000051802 0.000014727 25 6 -0.000006631 0.000015000 0.000005882 26 6 0.000007702 0.000004916 0.000016805 27 6 -0.000002409 0.000006159 -0.000010024 28 6 -0.000005715 0.000028363 0.000008077 29 6 0.000007440 -0.000015986 -0.000016073 30 6 -0.000017406 -0.000002570 -0.000002385 31 6 0.000006994 -0.000049751 0.000010237 32 1 -0.000005099 -0.000006192 -0.000011634 33 1 0.000031156 -0.000043306 -0.000036342 34 1 0.000027936 0.000000557 0.000039786 35 1 0.000010815 0.000015713 0.000005220 36 1 -0.000044209 -0.000014596 0.000032618 37 1 -0.000007280 -0.000008304 -0.000002466 38 1 0.000013634 -0.000002666 -0.000005730 39 1 0.000001661 -0.000005504 0.000000320 40 1 -0.000000901 0.000003403 -0.000003894 41 1 0.000001301 0.000005556 0.000002264 42 1 0.000019478 0.000011585 0.000031570 43 1 0.000020101 0.000014725 0.000019331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346183 RMS 0.000062070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000214663 RMS 0.000049290 Search for a local minimum. Step number 7 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -1.91D-05 DEPred=-1.98D-05 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 4.74D-02 DXNew= 2.1213D-01 1.4218D-01 Trust test= 9.65D-01 RLast= 4.74D-02 DXMaxT set to 1.42D-01 ITU= 1 0 1 -1 -1 0 0 Eigenvalues --- 0.00391 0.00573 0.00979 0.01066 0.01080 Eigenvalues --- 0.01159 0.01402 0.01460 0.01486 0.01496 Eigenvalues --- 0.01649 0.01681 0.01731 0.01760 0.01898 Eigenvalues --- 0.01964 0.02019 0.02021 0.02086 0.02093 Eigenvalues --- 0.02099 0.02129 0.02130 0.02133 0.02154 Eigenvalues --- 0.02163 0.02166 0.02174 0.02224 0.02231 Eigenvalues --- 0.02254 0.02358 0.02380 0.02420 0.02499 Eigenvalues --- 0.03236 0.03790 0.05045 0.05590 0.07101 Eigenvalues --- 0.07181 0.08160 0.09389 0.12725 0.15606 Eigenvalues --- 0.15936 0.15971 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16007 0.16049 Eigenvalues --- 0.16707 0.20382 0.22001 0.22850 0.22963 Eigenvalues --- 0.23106 0.23328 0.23454 0.23551 0.23717 Eigenvalues --- 0.23997 0.24072 0.24781 0.24913 0.24953 Eigenvalues --- 0.24962 0.24997 0.25002 0.25012 0.25042 Eigenvalues --- 0.25521 0.26051 0.27109 0.29884 0.33859 Eigenvalues --- 0.34155 0.34364 0.34997 0.35004 0.35076 Eigenvalues --- 0.35322 0.35343 0.35385 0.35399 0.35527 Eigenvalues --- 0.35649 0.35800 0.35866 0.35942 0.38720 Eigenvalues --- 0.39595 0.40538 0.41145 0.41867 0.42135 Eigenvalues --- 0.43264 0.44069 0.44235 0.44759 0.44784 Eigenvalues --- 0.45628 0.46073 0.46081 0.47558 0.47768 Eigenvalues --- 0.49081 0.49745 0.50025 0.51144 0.52216 Eigenvalues --- 0.52751 0.53028 0.53261 0.55031 0.55287 Eigenvalues --- 0.57552 0.61057 1.25595 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-5.71296332D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18438 0.06487 -0.22683 -0.02241 Iteration 1 RMS(Cart)= 0.00761631 RMS(Int)= 0.00001204 Iteration 2 RMS(Cart)= 0.00002337 RMS(Int)= 0.00000226 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.39854 0.00003 0.00005 0.00010 0.00014 3.39868 R2 3.23306 0.00002 0.00000 0.00006 0.00006 3.23312 R3 2.54823 0.00000 -0.00004 0.00001 -0.00002 2.54821 R4 2.58666 0.00005 -0.00002 0.00019 0.00017 2.58684 R5 1.82994 0.00009 0.00017 0.00014 0.00031 1.83025 R6 2.69129 0.00005 0.00000 0.00008 0.00008 2.69138 R7 2.58179 0.00002 0.00003 0.00004 0.00006 2.58186 R8 2.49570 -0.00008 -0.00011 -0.00013 -0.00024 2.49546 R9 2.57632 0.00014 0.00002 0.00037 0.00039 2.57671 R10 2.50171 -0.00008 -0.00007 -0.00015 -0.00022 2.50150 R11 2.56267 0.00004 0.00019 0.00004 0.00023 2.56290 R12 2.72996 -0.00009 -0.00017 -0.00027 -0.00044 2.72952 R13 2.53429 -0.00001 -0.00008 -0.00001 -0.00009 2.53420 R14 2.55213 0.00004 -0.00000 0.00010 0.00010 2.55222 R15 2.19831 -0.00000 0.00001 -0.00001 0.00000 2.19831 R16 2.04274 0.00001 0.00003 0.00001 0.00004 2.04278 R17 2.04025 0.00002 0.00004 0.00004 0.00008 2.04032 R18 2.94108 -0.00013 0.00000 -0.00065 -0.00065 2.94044 R19 2.05537 0.00002 0.00013 -0.00000 0.00012 2.05549 R20 2.06578 0.00001 0.00005 0.00003 0.00008 2.06586 R21 2.97606 0.00001 -0.00016 0.00020 0.00004 2.97610 R22 2.79600 0.00020 -0.00024 0.00084 0.00060 2.79660 R23 2.64568 -0.00004 -0.00007 -0.00014 -0.00022 2.64547 R24 2.64190 0.00009 -0.00029 0.00052 0.00022 2.64212 R25 2.62829 0.00002 0.00007 0.00002 0.00008 2.62837 R26 2.04480 -0.00000 0.00003 -0.00000 0.00003 2.04482 R27 2.65023 -0.00005 0.00006 -0.00019 -0.00013 2.65011 R28 2.59651 0.00003 -0.00001 0.00007 0.00006 2.59657 R29 2.05540 -0.00000 0.00003 -0.00003 0.00000 2.05540 R30 2.57854 -0.00001 -0.00006 -0.00001 -0.00007 2.57847 R31 2.62164 0.00013 0.00003 0.00030 0.00033 2.62197 R32 2.04697 -0.00001 0.00005 -0.00012 -0.00007 2.04690 R33 2.64038 -0.00004 -0.00003 -0.00009 -0.00012 2.64026 R34 2.04186 0.00001 0.00003 0.00001 0.00004 2.04190 R35 2.78816 -0.00000 0.00002 -0.00003 -0.00001 2.78815 R36 2.65507 -0.00000 -0.00001 -0.00002 -0.00002 2.65504 R37 2.65623 -0.00001 0.00000 -0.00002 -0.00002 2.65621 R38 2.62385 -0.00001 0.00001 -0.00005 -0.00004 2.62382 R39 2.04980 0.00001 0.00004 -0.00000 0.00004 2.04984 R40 2.65491 -0.00000 0.00001 -0.00001 -0.00000 2.65490 R41 2.04931 0.00000 0.00002 -0.00000 0.00002 2.04933 R42 2.65518 0.00001 0.00001 0.00002 0.00003 2.65521 R43 2.70781 -0.00001 0.00002 -0.00005 -0.00003 2.70779 R44 2.62354 -0.00001 0.00001 -0.00004 -0.00003 2.62351 R45 2.04950 0.00000 0.00002 -0.00000 0.00002 2.04953 R46 2.04752 0.00000 0.00002 -0.00001 0.00002 2.04754 A1 1.54719 0.00005 -0.00009 0.00025 0.00017 1.54736 A2 1.89543 -0.00002 -0.00030 -0.00005 -0.00035 1.89508 A3 1.78905 0.00002 0.00010 -0.00005 0.00006 1.78911 A4 1.78181 0.00003 -0.00005 0.00030 0.00025 1.78206 A5 1.91296 -0.00010 0.00007 -0.00053 -0.00047 1.91249 A6 2.10509 0.00002 -0.00031 0.00006 -0.00027 2.10482 A7 2.25820 0.00008 -0.00023 0.00036 0.00011 2.25832 A8 1.96752 0.00005 -0.00007 0.00026 0.00019 1.96771 A9 2.01430 -0.00000 0.00002 -0.00012 -0.00010 2.01419 A10 2.14852 -0.00001 -0.00000 -0.00002 -0.00003 2.14849 A11 2.12034 0.00001 -0.00002 0.00016 0.00014 2.12048 A12 1.92655 0.00005 -0.00015 0.00035 0.00021 1.92675 A13 2.21959 -0.00008 0.00005 -0.00060 -0.00056 2.21903 A14 2.13700 0.00003 0.00011 0.00028 0.00039 2.13738 A15 1.94989 -0.00003 -0.00001 -0.00027 -0.00028 1.94961 A16 1.87748 0.00003 -0.00007 0.00063 0.00056 1.87805 A17 1.91755 -0.00000 0.00026 -0.00031 -0.00005 1.91750 A18 1.91563 0.00002 -0.00060 0.00060 0.00000 1.91563 A19 1.88132 0.00000 0.00013 -0.00022 -0.00009 1.88123 A20 1.92231 -0.00002 0.00030 -0.00045 -0.00015 1.92215 A21 1.82579 -0.00000 0.00021 -0.00058 -0.00036 1.82542 A22 1.94395 -0.00015 0.00041 -0.00197 -0.00155 1.94239 A23 1.95434 0.00014 0.00013 0.00085 0.00098 1.95532 A24 1.90499 0.00014 -0.00107 0.00145 0.00038 1.90537 A25 1.95597 -0.00018 -0.00019 -0.00089 -0.00108 1.95488 A26 1.87917 0.00005 0.00046 0.00107 0.00152 1.88070 A27 2.09518 -0.00012 0.00054 -0.00125 -0.00072 2.09446 A28 2.11000 0.00014 -0.00101 0.00169 0.00068 2.11068 A29 2.07341 -0.00002 0.00036 -0.00026 0.00010 2.07351 A30 2.08392 0.00002 -0.00024 0.00021 -0.00002 2.08390 A31 2.12907 -0.00006 0.00002 -0.00056 -0.00053 2.12854 A32 2.06744 0.00004 0.00026 0.00034 0.00060 2.06804 A33 2.07011 -0.00000 0.00004 -0.00002 0.00002 2.07014 A34 2.08863 -0.00000 -0.00005 0.00002 -0.00004 2.08859 A35 2.12275 0.00001 0.00001 0.00001 0.00003 2.12278 A36 2.03962 -0.00000 -0.00001 -0.00001 -0.00002 2.03960 A37 2.08038 0.00002 0.00001 0.00015 0.00016 2.08054 A38 2.16104 -0.00002 0.00005 -0.00017 -0.00012 2.16092 A39 2.14942 0.00001 0.00005 0.00004 0.00010 2.14952 A40 2.07006 0.00009 -0.00041 0.00089 0.00048 2.07054 A41 2.11842 -0.00007 0.00051 -0.00077 -0.00026 2.11817 A42 2.09310 -0.00001 -0.00016 -0.00001 -0.00017 2.09293 A43 2.23608 0.00021 -0.00028 0.00102 0.00074 2.23681 A44 2.04059 -0.00006 0.00027 -0.00007 0.00020 2.04079 A45 2.00652 -0.00015 0.00001 -0.00095 -0.00094 2.00558 A46 1.95893 -0.00007 0.00009 -0.00035 -0.00026 1.95868 A47 2.19183 0.00017 -0.00019 0.00081 0.00062 2.19245 A48 2.13141 -0.00010 0.00011 -0.00049 -0.00039 2.13102 A49 1.94921 -0.00003 0.00004 -0.00018 -0.00014 1.94907 A50 2.10331 0.00001 -0.00000 0.00004 0.00004 2.10335 A51 2.23062 0.00002 -0.00004 0.00013 0.00009 2.23071 A52 2.00184 0.00000 0.00002 0.00002 0.00004 2.00188 A53 2.09016 0.00000 -0.00003 0.00002 -0.00001 2.09015 A54 2.19113 -0.00000 0.00001 -0.00004 -0.00003 2.19110 A55 2.12588 -0.00002 0.00001 -0.00011 -0.00010 2.12578 A56 2.08364 0.00001 0.00000 0.00007 0.00007 2.08371 A57 2.07366 0.00001 -0.00001 0.00005 0.00003 2.07369 A58 2.10933 0.00000 0.00000 -0.00000 0.00000 2.10933 A59 2.10383 -0.00001 -0.00002 -0.00006 -0.00008 2.10375 A60 2.07000 0.00001 0.00002 0.00006 0.00008 2.07008 A61 2.09283 -0.00000 0.00002 -0.00002 0.00000 2.09283 A62 2.10134 -0.00000 -0.00001 -0.00003 -0.00004 2.10130 A63 2.08901 0.00000 -0.00001 0.00005 0.00004 2.08905 A64 2.08856 -0.00000 -0.00002 -0.00001 -0.00003 2.08854 A65 2.09545 -0.00001 0.00001 -0.00005 -0.00004 2.09541 A66 2.09917 0.00001 0.00001 0.00006 0.00007 2.09924 A67 2.09456 0.00001 0.00000 0.00003 0.00004 2.09459 A68 2.08832 0.00000 -0.00001 0.00002 0.00002 2.08833 A69 2.10031 -0.00001 0.00000 -0.00006 -0.00005 2.10026 A70 2.10741 -0.00001 0.00001 -0.00006 -0.00004 2.10737 A71 2.07438 0.00001 -0.00003 0.00008 0.00006 2.07444 A72 2.10139 -0.00000 0.00001 -0.00003 -0.00001 2.10138 A73 3.13930 0.00005 -0.00002 0.00384 0.00381 3.14311 A74 3.14136 -0.00000 -0.00002 -0.00027 -0.00029 3.14106 D1 -0.00431 -0.00000 -0.00056 0.00010 -0.00046 -0.00477 D2 3.08950 -0.00001 -0.00037 -0.00068 -0.00104 3.08846 D3 -0.00279 0.00000 0.00049 0.00011 0.00060 -0.00219 D4 3.12939 -0.00000 0.00000 -0.00029 -0.00029 3.12910 D5 -2.93421 -0.00007 -0.00186 0.00079 -0.00107 -2.93528 D6 -0.87857 0.00002 -0.00280 0.00118 -0.00161 -0.88018 D7 1.22679 0.00007 -0.00183 0.00177 -0.00007 1.22672 D8 0.00322 -0.00000 0.00059 -0.00050 0.00009 0.00331 D9 3.13775 0.00002 -0.00036 0.00163 0.00127 3.13902 D10 -0.01090 -0.00004 -0.00036 -0.00182 -0.00218 -0.01308 D11 3.12003 0.00003 0.00082 0.00079 0.00161 3.12164 D12 -0.01206 -0.00006 0.00029 -0.00348 -0.00319 -0.01525 D13 -3.03879 -0.00004 0.00442 -0.00257 0.00185 -3.03694 D14 0.00550 0.00004 -0.00055 0.00249 0.00194 0.00744 D15 -3.12915 0.00001 0.00038 0.00040 0.00078 -3.12837 D16 0.01523 0.00006 0.00005 0.00350 0.00355 0.01878 D17 -3.11630 0.00001 -0.00106 0.00104 -0.00002 -3.11632 D18 3.02886 0.00003 -0.00455 0.00245 -0.00210 3.02675 D19 -0.10267 -0.00003 -0.00566 -0.00002 -0.00568 -0.10835 D20 1.75462 0.00000 -0.00240 0.00118 -0.00121 1.75341 D21 -0.34884 -0.00002 -0.00160 0.00019 -0.00141 -0.35025 D22 -2.44146 -0.00001 -0.00207 0.00053 -0.00154 -2.44299 D23 -1.24682 0.00005 0.00262 0.00237 0.00499 -1.24183 D24 2.93290 0.00002 0.00342 0.00138 0.00479 2.93770 D25 0.84029 0.00003 0.00295 0.00172 0.00467 0.84495 D26 0.01050 -0.00000 0.00048 -0.00028 0.00020 0.01070 D27 -3.08521 0.00000 0.00031 0.00042 0.00072 -3.08449 D28 -0.01301 0.00000 -0.00011 0.00038 0.00027 -0.01274 D29 3.13932 0.00000 -0.00009 0.00011 0.00002 3.13934 D30 1.17636 -0.00008 -0.00212 -0.00275 -0.00488 1.17149 D31 -0.90573 0.00003 -0.00219 -0.00086 -0.00305 -0.90877 D32 -2.98570 -0.00002 -0.00194 -0.00258 -0.00452 -2.99022 D33 -3.02579 -0.00005 -0.00261 -0.00174 -0.00435 -3.03014 D34 1.17530 0.00006 -0.00268 0.00016 -0.00252 1.17278 D35 -0.90467 0.00001 -0.00243 -0.00157 -0.00399 -0.90866 D36 -0.93198 -0.00007 -0.00252 -0.00206 -0.00459 -0.93657 D37 -3.01407 0.00005 -0.00259 -0.00017 -0.00276 -3.01683 D38 1.18914 0.00000 -0.00234 -0.00189 -0.00423 1.18491 D39 -0.08183 0.00003 -0.00134 -0.00084 -0.00218 -0.08401 D40 -3.11927 0.00001 -0.00005 -0.00283 -0.00288 -3.12215 D41 1.92536 0.00002 -0.00149 -0.00179 -0.00328 1.92209 D42 -1.11208 0.00000 -0.00020 -0.00378 -0.00398 -1.11606 D43 -2.23076 -0.00008 -0.00207 -0.00137 -0.00344 -2.23421 D44 1.01497 -0.00010 -0.00078 -0.00336 -0.00414 1.01083 D45 0.15277 0.00006 0.00104 0.00485 0.00589 0.15866 D46 -2.98963 0.00004 0.00065 0.00335 0.00401 -2.98562 D47 -1.89276 0.00009 0.00081 0.00561 0.00642 -1.88634 D48 1.24803 0.00007 0.00043 0.00411 0.00454 1.25256 D49 2.29534 -0.00001 0.00195 0.00366 0.00561 2.30095 D50 -0.84707 -0.00003 0.00157 0.00216 0.00373 -0.84334 D51 -3.06337 -0.00003 0.00095 -0.00171 -0.00076 -3.06413 D52 -0.00278 -0.00002 0.00162 -0.00166 -0.00003 -0.00282 D53 -0.02375 0.00000 -0.00039 0.00036 -0.00004 -0.02379 D54 3.03684 0.00001 0.00029 0.00040 0.00069 3.03752 D55 0.02751 -0.00001 -0.00030 0.00025 -0.00005 0.02746 D56 3.10921 0.00002 -0.00145 0.00224 0.00079 3.11000 D57 -3.01121 -0.00002 0.00096 -0.00165 -0.00069 -3.01190 D58 0.07048 0.00001 -0.00019 0.00034 0.00015 0.07063 D59 -3.13481 -0.00001 0.00047 -0.00059 -0.00013 -3.13494 D60 -0.05592 -0.00000 0.00055 -0.00046 0.00009 -0.05583 D61 0.08492 -0.00001 -0.00018 -0.00060 -0.00077 0.08415 D62 -3.11937 -0.00001 -0.00009 -0.00046 -0.00055 -3.11993 D63 -3.11857 0.00000 -0.00004 0.00000 -0.00004 -3.11860 D64 0.09074 0.00000 -0.00082 0.00046 -0.00036 0.09038 D65 0.08637 -0.00000 -0.00012 -0.00013 -0.00026 0.08611 D66 -2.98750 0.00000 -0.00091 0.00033 -0.00058 -2.98809 D67 -0.03871 0.00001 -0.00048 0.00087 0.00039 -0.03832 D68 3.03173 0.00001 0.00034 0.00040 0.00074 3.03247 D69 3.04085 0.00002 -0.00056 0.00111 0.00055 3.04140 D70 -0.03915 -0.00002 0.00065 -0.00099 -0.00034 -0.03949 D71 0.06694 -0.00000 -0.00082 -0.00018 -0.00100 0.06595 D72 -3.12688 -0.00001 -0.00060 -0.00102 -0.00162 -3.12850 D73 -3.07385 0.00002 -0.00044 0.00129 0.00085 -3.07300 D74 0.01552 0.00000 -0.00022 0.00045 0.00023 0.01574 D75 0.00953 -0.00001 -0.00033 -0.00030 -0.00064 0.00889 D76 3.13966 -0.00000 -0.00035 -0.00001 -0.00037 3.13930 D77 -3.12180 0.00000 0.00020 0.00014 0.00033 -3.12146 D78 0.00834 0.00001 0.00018 0.00043 0.00060 0.00894 D79 -3.06709 0.00003 0.00120 0.00276 0.00396 -3.06313 D80 0.07389 0.00003 0.00118 0.00270 0.00388 0.07777 D81 0.08649 0.00002 0.00122 0.00245 0.00368 0.09017 D82 -3.05572 0.00002 0.00120 0.00240 0.00360 -3.05212 D83 -3.13842 0.00000 0.00004 0.00008 0.00012 -3.13830 D84 0.01080 0.00001 0.00014 0.00030 0.00044 0.01124 D85 0.00378 0.00000 0.00006 0.00014 0.00020 0.00398 D86 -3.13018 0.00001 0.00017 0.00035 0.00052 -3.12967 D87 3.13867 -0.00000 -0.00004 -0.00007 -0.00011 3.13856 D88 -0.00232 -0.00000 -0.00005 -0.00006 -0.00011 -0.00243 D89 -0.00352 -0.00000 -0.00006 -0.00012 -0.00018 -0.00370 D90 3.13868 -0.00000 -0.00007 -0.00011 -0.00018 3.13849 D91 -0.00135 -0.00000 -0.00002 -0.00006 -0.00008 -0.00143 D92 -3.14031 0.00000 0.00001 0.00005 0.00006 -3.14026 D93 3.13276 -0.00001 -0.00012 -0.00027 -0.00039 3.13237 D94 -0.00620 -0.00000 -0.00009 -0.00016 -0.00025 -0.00646 D95 -0.00140 -0.00000 -0.00002 -0.00004 -0.00007 -0.00147 D96 -3.14158 0.00000 -0.00001 0.00001 0.00000 -3.14158 D97 3.13758 -0.00000 -0.00006 -0.00014 -0.00020 3.13738 D98 -0.00260 -0.00000 -0.00004 -0.00009 -0.00013 -0.00273 D99 0.00166 0.00000 0.00003 0.00005 0.00008 0.00174 D100 -3.14052 0.00000 0.00003 0.00002 0.00005 -3.14047 D101 -3.14135 0.00000 0.00001 0.00000 0.00001 -3.14133 D102 -0.00035 -0.00000 0.00001 -0.00003 -0.00002 -0.00037 D103 0.00083 0.00000 0.00001 0.00003 0.00004 0.00087 D104 -3.14138 0.00000 0.00003 0.00002 0.00004 -3.14133 D105 -3.14017 0.00000 0.00001 0.00006 0.00007 -3.14009 D106 0.00081 0.00000 0.00003 0.00005 0.00008 0.00089 Item Value Threshold Converged? Maximum Force 0.000215 0.000002 NO RMS Force 0.000049 0.000001 NO Maximum Displacement 0.033132 0.000006 NO RMS Displacement 0.007614 0.000004 NO Predicted change in Energy=-2.809233D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.221457 5.308686 7.777041 2 9 0 -0.101858 7.417467 1.233453 3 9 0 2.947723 10.164393 4.846594 4 8 0 2.676291 5.909417 5.050115 5 1 0 1.723280 5.736868 5.044130 6 7 0 4.937997 6.148054 1.561723 7 7 0 4.858617 8.191437 2.556215 8 7 0 4.708051 7.198667 3.478693 9 7 0 1.856714 7.696204 8.789061 10 7 0 -0.103402 9.192501 16.004527 11 6 0 4.997318 7.506827 1.431785 12 6 0 4.745227 5.992931 2.858875 13 6 0 4.395023 7.513516 4.853166 14 6 0 2.882408 7.314426 5.158994 15 6 0 2.031310 8.101553 4.093013 16 6 0 1.288011 7.401493 3.135307 17 6 0 0.615653 8.107308 2.143195 18 6 0 0.608205 9.509376 2.114771 19 6 0 1.381273 10.153407 3.050503 20 6 0 2.099339 9.495339 4.006068 21 6 0 2.515127 7.827287 6.497715 22 6 0 2.187009 7.101127 7.633563 23 6 0 1.786888 5.472368 9.423707 24 6 0 1.641426 6.813296 9.788152 25 6 0 1.271003 7.301994 11.130105 26 6 0 1.127939 6.429757 12.222226 27 6 0 0.774779 6.910484 13.476025 28 6 0 0.557662 8.285822 13.663340 29 6 0 0.701647 9.166697 12.578181 30 6 0 1.054750 8.676673 11.328152 31 6 0 0.193102 8.785364 14.955916 32 1 0 5.151941 8.003012 0.483926 33 1 0 4.622679 5.062684 3.393064 34 1 0 1.277406 6.320156 3.096814 35 1 0 -0.044027 10.022504 1.411693 36 1 0 2.498005 8.903031 6.623179 37 1 0 1.648583 4.598557 10.044080 38 1 0 1.298967 5.365205 12.103425 39 1 0 0.667615 6.230667 14.314126 40 1 0 0.535013 10.228520 12.723235 41 1 0 1.167740 9.350307 10.487054 42 1 0 4.671155 8.551647 5.023953 43 1 0 4.959955 6.858971 5.522136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.256948 0.000000 3 F 5.717768 5.468119 0.000000 4 O 2.829113 4.955727 4.268479 0.000000 5 H 2.810751 4.547175 4.597963 0.968524 0.000000 6 N 6.834786 5.207620 5.557207 4.164269 4.757167 7 N 6.520881 5.191825 3.576298 4.023643 4.695208 8 N 5.313282 5.312645 3.710181 2.873948 3.673732 9 N 2.618676 7.810307 4.777582 4.224219 4.228629 10 N 9.390448 14.877344 11.608333 11.768792 11.636514 11 C 7.266327 5.103814 4.787946 4.585978 5.186629 12 C 5.570095 5.307121 4.958139 3.014797 3.738058 13 C 4.258487 5.773515 3.020244 2.359229 3.214212 14 C 3.363632 4.932173 2.867782 1.424215 1.960985 15 C 4.626913 3.632556 2.379707 2.477399 2.567342 16 C 5.176568 2.355640 3.649214 2.796444 2.569833 17 C 6.492389 1.348456 4.120499 4.186542 3.906565 18 C 7.232544 2.378443 3.655852 5.084577 4.904728 19 C 6.820366 3.603708 2.383239 4.866925 4.857708 20 C 5.635886 4.104900 1.368895 3.779119 3.917282 21 C 2.840118 5.893133 2.894029 2.408266 2.666418 22 C 1.798504 6.804439 4.210639 2.886828 2.963345 23 C 1.710891 8.627341 6.656770 4.484457 4.388017 24 C 2.577761 8.751396 6.111894 4.933248 4.865299 25 C 4.014932 9.992087 7.105437 6.393777 6.300259 26 C 4.712987 11.101401 8.465168 7.355768 7.235992 27 C 6.094017 12.284383 9.475055 8.695622 8.565855 28 C 6.802946 12.477624 9.326115 9.182785 9.063477 29 C 6.343896 11.506879 8.112809 8.436875 8.340826 30 C 5.031395 10.238471 6.914278 7.049883 6.969815 31 C 8.230295 13.793626 10.568256 10.609533 10.482283 32 H 8.308830 5.339200 5.344439 5.600185 6.138941 33 H 5.004562 5.703523 5.562883 2.692806 3.403977 34 H 4.880454 2.564873 4.542009 2.437410 2.081122 35 H 8.238335 2.611768 4.557329 6.128273 5.889368 36 H 3.785128 6.165657 2.224754 3.386450 3.621904 37 H 2.443754 9.414746 7.725293 5.264430 5.128433 38 H 4.424001 11.150353 8.855066 7.207106 7.081795 39 H 6.782179 13.156922 10.502726 9.484719 9.342970 40 H 7.177304 11.845788 8.238127 9.061815 8.975275 41 H 4.978875 9.538180 5.970416 6.608764 6.556752 42 H 4.908901 6.199669 2.366986 3.310822 4.075949 43 H 3.871350 6.657828 3.928263 2.517852 3.458855 6 7 8 9 10 6 N 0.000000 7 N 2.273924 0.000000 8 N 2.198053 1.363536 0.000000 9 N 8.007839 6.935780 6.047947 0.000000 10 N 15.597402 14.369441 13.565469 7.625215 0.000000 11 C 1.366260 1.323735 2.090089 8.001798 15.531376 12 C 1.320541 2.222136 1.356228 6.812617 14.372008 13 C 3.604567 2.439360 1.444400 4.686967 12.141156 14 C 4.304211 3.383639 2.483905 3.791462 11.404727 15 C 4.321159 3.219238 2.890941 4.716742 12.150363 16 C 4.167694 3.702512 3.443215 5.689921 13.067538 17 C 4.781155 4.263849 4.399648 6.773239 13.922327 18 C 5.509214 4.471894 4.899837 7.027980 13.911582 19 C 5.559640 4.023129 4.470043 6.260585 13.074185 20 C 5.023655 3.378734 3.515423 5.115933 12.202738 21 C 5.749273 4.599997 3.783989 2.387667 9.954897 22 C 6.733760 5.840011 4.860876 1.341039 8.927086 23 C 8.496871 7.999456 6.845180 2.313677 7.792290 24 C 8.887298 8.034333 7.025807 1.350578 6.881014 25 C 10.311758 9.336685 8.388569 2.445189 5.405829 26 C 11.324408 10.509674 9.479335 3.731170 4.843011 27 C 12.643744 11.728632 10.747107 4.873969 3.517404 28 C 13.046322 11.911144 11.051455 5.078758 2.596195 29 C 12.182824 10.893637 10.135338 4.225395 3.519747 30 C 10.810026 9.573491 8.783229 2.837508 4.845191 31 C 14.452468 13.261687 12.434991 6.479504 1.163297 32 H 2.155989 2.101411 3.132514 8.940241 16.429320 33 H 2.152037 3.247319 2.139403 6.610808 14.086882 34 H 3.973166 4.076643 3.561873 5.884792 13.295339 35 H 6.313037 5.357113 5.901593 7.965554 14.616540 36 H 6.257938 4.755949 4.204396 2.561002 9.739651 37 H 9.228844 8.904001 7.695792 3.348703 7.726623 38 H 11.179574 10.573926 9.453541 4.090190 5.642112 39 H 13.448672 12.635568 11.604687 5.838502 3.496338 40 H 12.673429 11.234391 10.585641 4.861815 3.499684 41 H 10.204450 8.824045 8.141283 2.468588 5.664204 42 H 4.223210 2.500925 2.054202 4.777959 11.990833 43 H 4.023773 3.253063 2.086745 4.582998 11.872804 11 12 13 14 15 11 C 0.000000 12 C 2.095714 0.000000 13 C 3.473996 2.532196 0.000000 14 C 4.289750 3.241449 1.556012 0.000000 15 C 4.029025 3.651675 2.551619 1.574882 0.000000 16 C 4.083142 3.743369 3.552058 2.577788 1.399921 17 C 4.479472 4.694270 4.688301 3.855111 2.409545 18 C 4.872473 5.480331 5.081560 4.388291 2.814362 19 C 4.764495 5.353733 4.393325 3.841738 2.391543 20 C 4.356534 4.536919 3.148867 2.588207 1.398151 21 C 5.650452 4.645359 2.517340 1.479897 2.468176 22 C 6.820886 5.529035 3.574353 2.579257 3.682471 23 C 8.849672 7.219402 5.644333 4.772956 5.948836 24 C 9.031715 7.636848 5.694444 4.818741 5.852027 25 C 10.391574 9.066263 7.014572 6.184735 7.123063 26 C 11.513722 10.047285 8.133352 7.331442 8.348358 27 C 12.776900 11.372344 9.371419 8.589427 9.541405 28 C 13.035656 11.812261 9.640590 8.869721 9.684872 29 C 12.060269 10.994918 8.720659 7.951789 8.654513 30 C 10.716831 9.620330 7.378062 6.576820 7.323364 31 C 14.408930 13.223385 11.015411 10.265266 11.038535 32 H 1.080993 3.137870 4.461254 5.242251 4.772166 33 H 3.156074 1.079692 2.861871 3.349239 4.054609 34 H 4.244792 3.491343 3.772057 2.795924 2.175812 35 H 5.634199 6.424076 6.151742 5.471744 3.896993 36 H 5.928450 5.262002 2.943191 2.194372 2.694793 37 H 9.687295 7.947368 6.556334 5.723839 6.916116 38 H 11.495575 9.885972 8.171112 7.384570 8.496507 39 H 13.650261 12.161670 10.249344 9.481365 10.480030 40 H 12.442532 11.531335 9.176541 8.439190 9.013524 41 H 10.003099 9.069703 6.747582 5.955932 6.571826 42 H 3.755224 3.352622 1.087719 2.179121 2.835139 43 H 4.141507 2.808752 1.093205 2.157664 3.487602 16 17 18 19 20 16 C 0.000000 17 C 1.390872 0.000000 18 C 2.438606 1.402376 0.000000 19 C 2.754799 2.365566 1.374047 0.000000 20 C 2.408458 2.756492 2.408461 1.364469 0.000000 21 C 3.604567 4.759019 5.067147 4.310421 3.027141 22 C 4.597034 5.798767 6.224898 5.565075 4.347259 23 C 6.596542 7.830744 8.432513 7.917977 6.755200 24 C 6.688140 7.821256 8.198608 7.524621 6.390269 25 C 7.995435 9.046688 9.305272 8.568704 7.499921 26 C 9.140130 10.230517 10.578981 9.902032 8.823076 27 C 10.365082 11.396962 11.655903 10.935075 9.905353 28 C 10.590322 11.521674 11.613315 10.807336 9.854066 29 C 9.624325 10.488976 10.469437 9.602714 8.691529 30 C 8.294769 9.213057 9.261706 8.414679 7.441391 31 C 11.951598 12.837606 12.868236 12.042513 11.137189 32 H 4.724575 4.831352 5.057106 5.042762 4.893965 33 H 4.081235 5.185380 6.125611 6.044793 5.137261 34 H 1.082074 2.131013 3.403434 3.834937 3.403542 35 H 3.408060 2.153660 1.087670 2.175849 3.406274 36 H 3.985468 4.924092 4.925926 3.946459 2.712754 37 H 7.464422 8.706449 9.384694 8.935207 7.787121 38 H 9.196398 10.353368 10.836260 10.241535 9.125010 39 H 11.257074 12.314871 12.632408 11.948489 10.907062 40 H 10.024342 10.790889 10.633063 9.709970 8.886713 41 H 7.606611 8.453983 8.392468 7.482837 6.549206 42 H 4.041720 4.994326 5.088040 4.157338 2.922478 43 H 4.412987 5.643452 6.129642 5.456119 4.175167 21 22 23 24 25 21 C 0.000000 22 C 1.387487 0.000000 23 C 3.825886 2.453073 0.000000 24 C 3.552254 2.241151 1.397164 0.000000 25 C 4.825227 3.620113 2.554499 1.475425 0.000000 26 C 6.053710 4.756910 3.030267 2.517040 1.404988 27 C 7.250251 6.013742 4.417445 3.789581 2.429579 28 C 7.442319 6.357396 5.234598 4.284853 2.809636 29 C 6.484967 5.560766 4.977602 3.769077 2.428623 30 C 5.117351 4.173049 3.798751 2.487562 1.405607 31 C 8.823314 7.773620 6.642397 5.717733 4.242532 32 H 6.568815 7.792403 9.881671 10.015377 11.353160 33 H 4.660865 5.298073 6.676691 7.269778 8.724108 34 H 3.920398 4.692482 6.403740 6.719352 8.093072 35 H 6.102121 7.226593 9.394060 9.127149 10.177329 36 H 1.083171 2.089128 4.485320 3.888159 4.937737 37 H 4.873633 3.516156 1.080526 2.229489 2.937786 38 H 6.242186 4.876649 2.725884 2.752224 2.167783 39 H 8.188943 6.906242 5.073854 4.666070 3.413181 40 H 6.960163 6.197938 5.922420 4.637091 3.412374 41 H 4.477708 3.773610 4.068472 2.673812 2.149364 42 H 2.710189 3.883948 6.095801 5.907513 7.099842 43 H 2.804741 3.493709 5.216635 5.404963 6.727107 26 27 28 29 30 26 C 0.000000 27 C 1.388464 0.000000 28 C 2.418058 1.404913 0.000000 29 C 2.792718 2.429397 1.405078 0.000000 30 C 2.419372 2.794846 2.419290 1.388300 0.000000 31 C 3.727716 2.458374 1.432898 2.461231 3.730271 32 H 12.508214 13.753101 13.960098 12.939485 11.611978 33 H 9.593550 10.949283 11.506153 10.797398 9.421076 34 H 9.127294 10.408128 10.771878 9.916179 8.564909 35 H 11.452029 12.486121 12.388743 11.224032 10.067509 36 H 6.272440 7.341747 7.328694 6.225630 4.926560 37 H 2.892868 4.229277 5.280632 5.309074 4.316539 38 H 1.084728 2.132297 3.393063 3.877310 3.409768 39 H 2.151181 1.084458 2.158535 3.411002 3.879286 40 H 3.877264 3.410798 2.158330 1.084562 2.150491 41 H 3.397355 3.878285 3.405013 2.150294 1.083510 42 H 8.298911 9.450538 9.572382 8.555795 7.268902 43 H 7.730446 8.987920 9.364577 8.558420 7.229419 31 32 33 34 35 31 C 0.000000 32 H 15.317984 0.000000 33 H 12.929774 4.169980 0.000000 34 H 12.161055 4.967013 3.586064 0.000000 35 H 13.602673 5.651300 7.092517 4.277055 0.000000 36 H 8.646440 6.748617 5.449418 4.538321 5.905484 37 H 6.616185 10.735939 7.300458 7.167020 10.334517 38 H 4.588805 12.522628 9.327860 9.057121 11.739132 39 H 2.676478 14.646666 11.673745 11.234231 13.466895 40 H 2.680386 13.269121 11.421338 10.416066 11.328226 41 H 4.608666 10.851343 8.980258 7.988084 9.180546 42 H 10.897314 4.598261 3.851625 4.495659 6.119215 43 H 10.743839 5.170034 2.805949 4.442260 7.207186 36 37 38 39 40 36 H 0.000000 37 H 5.563505 0.000000 38 H 6.632270 2.225058 0.000000 39 H 8.345210 4.675401 2.456589 0.000000 40 H 6.543771 6.333593 4.961817 4.304805 0.000000 41 H 4.110863 4.796516 4.302432 4.962737 2.484372 42 H 2.720950 7.068560 8.464277 10.378949 8.899354 43 H 3.384032 6.043397 7.677731 9.803981 9.098890 41 42 43 41 H 0.000000 42 H 6.538903 0.000000 43 H 6.725925 1.787944 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): 0.3317696 0.0572874 0.0543701 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 2799.2114923465 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2799.1631641540 Hartrees. 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 Initial guess from the checkpoint file: "/tmp/Gau-27449.chk" B after Tr= -0.005228 0.003824 -0.002481 Rot= 1.000000 -0.000069 0.000037 0.000218 Ang= -0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. EnCoef did 6 forward-backward iterations SCF Done: E(RB3LYP) = -1754.77272553 A.U. after 12 cycles NFock= 12 Conv=0.86D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000035 0.000009637 -0.000124262 2 9 -0.000007685 -0.000008786 -0.000009858 3 9 0.000045591 -0.000041657 -0.000017014 4 8 -0.000122793 -0.000103100 0.000264363 5 1 0.000074798 0.000003016 0.000085887 6 7 -0.000092226 -0.000063394 -0.000004415 7 7 0.000210569 0.000073691 -0.000047929 8 7 -0.000203194 -0.000033027 -0.000069596 9 7 -0.000001847 0.000028394 0.000069025 10 7 0.000011128 -0.000106393 0.000042317 11 6 -0.000085230 0.000059622 0.000053156 12 6 0.000277520 -0.000022496 0.000000228 13 6 -0.000042590 0.000003847 0.000045439 14 6 -0.000148946 0.000061663 -0.000130399 15 6 0.000108625 0.000051386 0.000110477 16 6 -0.000036083 0.000006744 -0.000050470 17 6 -0.000022874 0.000062569 0.000015810 18 6 -0.000031477 -0.000056623 -0.000046534 19 6 -0.000005784 0.000011600 0.000009317 20 6 -0.000004383 -0.000065383 -0.000000453 21 6 -0.000000814 -0.000082229 0.000056251 22 6 0.000054755 -0.000054054 -0.000071134 23 6 -0.000018604 -0.000011900 -0.000024663 24 6 0.000036353 0.000051542 -0.000003945 25 6 -0.000005913 -0.000000422 -0.000004507 26 6 0.000010154 -0.000023949 -0.000000913 27 6 0.000001236 0.000008052 -0.000015326 28 6 0.000012553 -0.000134221 0.000056184 29 6 -0.000006479 0.000028905 0.000017383 30 6 -0.000016635 -0.000009957 -0.000006149 31 6 -0.000022571 0.000230320 -0.000096889 32 1 0.000001110 -0.000003528 0.000006698 33 1 -0.000006394 0.000026095 -0.000026742 34 1 0.000011768 0.000045663 -0.000041266 35 1 0.000014226 0.000002358 -0.000003378 36 1 -0.000035760 0.000006139 -0.000025852 37 1 -0.000008887 0.000002079 -0.000012362 38 1 0.000010358 0.000008003 -0.000002076 39 1 0.000001728 0.000001090 -0.000003762 40 1 -0.000000640 -0.000004887 0.000002911 41 1 0.000001347 0.000000776 0.000005515 42 1 0.000016758 0.000015892 -0.000005136 43 1 0.000027199 0.000026922 0.000004067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277520 RMS 0.000066259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000361295 RMS 0.000067672 Search for a local minimum. Step number 8 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 DE= -1.29D-07 DEPred=-2.81D-06 R= 4.58D-02 Trust test= 4.58D-02 RLast= 2.50D-02 DXMaxT set to 7.11D-02 ITU= -1 1 0 1 -1 -1 0 0 Eigenvalues --- 0.00332 0.00438 0.00971 0.01065 0.01083 Eigenvalues --- 0.01182 0.01425 0.01441 0.01486 0.01503 Eigenvalues --- 0.01650 0.01731 0.01760 0.01886 0.01961 Eigenvalues --- 0.01995 0.02018 0.02021 0.02085 0.02092 Eigenvalues --- 0.02099 0.02126 0.02130 0.02131 0.02155 Eigenvalues --- 0.02162 0.02166 0.02183 0.02213 0.02228 Eigenvalues --- 0.02255 0.02370 0.02425 0.02426 0.02643 Eigenvalues --- 0.03351 0.03738 0.05058 0.05584 0.07118 Eigenvalues --- 0.07577 0.08422 0.09458 0.12747 0.15408 Eigenvalues --- 0.15939 0.15973 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16022 0.16090 Eigenvalues --- 0.16730 0.20854 0.22001 0.22959 0.23120 Eigenvalues --- 0.23281 0.23407 0.23539 0.23693 0.23946 Eigenvalues --- 0.24031 0.24451 0.24845 0.24886 0.24954 Eigenvalues --- 0.24976 0.24997 0.25012 0.25031 0.25203 Eigenvalues --- 0.25577 0.26221 0.29957 0.31721 0.33861 Eigenvalues --- 0.34342 0.34994 0.35001 0.35024 0.35282 Eigenvalues --- 0.35346 0.35388 0.35401 0.35529 0.35655 Eigenvalues --- 0.35803 0.35855 0.35910 0.36140 0.38706 Eigenvalues --- 0.39778 0.40542 0.41144 0.41868 0.42251 Eigenvalues --- 0.43477 0.44121 0.44274 0.44760 0.44785 Eigenvalues --- 0.45462 0.46061 0.46081 0.47569 0.48629 Eigenvalues --- 0.49157 0.49667 0.50089 0.51156 0.52083 Eigenvalues --- 0.53025 0.53230 0.53361 0.55113 0.55301 Eigenvalues --- 0.57606 0.60945 1.25597 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-5.63357236D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.77308 0.49858 -0.14909 -0.09326 -0.02932 Iteration 1 RMS(Cart)= 0.00240320 RMS(Int)= 0.00000305 Iteration 2 RMS(Cart)= 0.00000393 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.39868 -0.00006 -0.00001 -0.00004 -0.00005 3.39863 R2 3.23312 0.00000 -0.00002 0.00003 0.00002 3.23313 R3 2.54821 0.00002 -0.00002 0.00003 0.00001 2.54822 R4 2.58684 -0.00000 -0.00001 0.00001 0.00000 2.58684 R5 1.83025 -0.00007 0.00013 -0.00010 0.00003 1.83027 R6 2.69138 0.00008 -0.00005 0.00017 0.00012 2.69150 R7 2.58186 0.00005 -0.00000 0.00005 0.00004 2.58190 R8 2.49546 -0.00003 -0.00004 -0.00002 -0.00006 2.49540 R9 2.57671 0.00007 -0.00003 0.00014 0.00011 2.57682 R10 2.50150 -0.00005 -0.00002 -0.00004 -0.00007 2.50143 R11 2.56290 0.00002 0.00009 -0.00002 0.00007 2.56297 R12 2.72952 0.00010 -0.00001 0.00009 0.00008 2.72960 R13 2.53420 0.00003 -0.00004 0.00005 0.00001 2.53421 R14 2.55222 -0.00004 -0.00002 0.00001 -0.00001 2.55221 R15 2.19831 -0.00000 0.00001 -0.00000 0.00000 2.19831 R16 2.04278 -0.00001 0.00002 -0.00002 0.00000 2.04278 R17 2.04032 -0.00003 0.00002 -0.00004 -0.00003 2.04030 R18 2.94044 0.00012 0.00013 0.00009 0.00021 2.94065 R19 2.05549 0.00002 0.00005 0.00000 0.00005 2.05555 R20 2.06586 0.00000 0.00005 -0.00004 0.00002 2.06588 R21 2.97610 -0.00001 -0.00006 0.00004 -0.00001 2.97608 R22 2.79660 -0.00015 -0.00019 0.00007 -0.00011 2.79649 R23 2.64547 0.00008 -0.00001 0.00007 0.00007 2.64553 R24 2.64212 -0.00009 -0.00017 0.00006 -0.00011 2.64202 R25 2.62837 0.00003 0.00003 0.00002 0.00005 2.62842 R26 2.04482 -0.00004 0.00004 -0.00009 -0.00005 2.04477 R27 2.65011 -0.00006 0.00006 -0.00012 -0.00007 2.65004 R28 2.59657 0.00002 -0.00002 0.00004 0.00003 2.59660 R29 2.05540 -0.00001 0.00003 -0.00003 0.00000 2.05540 R30 2.57847 0.00003 -0.00003 0.00004 0.00001 2.57848 R31 2.62197 -0.00017 -0.00001 -0.00006 -0.00007 2.62190 R32 2.04690 0.00000 0.00006 -0.00003 0.00002 2.04692 R33 2.64026 0.00005 -0.00000 0.00003 0.00002 2.64028 R34 2.04190 -0.00001 0.00002 -0.00002 0.00000 2.04190 R35 2.78815 -0.00000 0.00003 -0.00002 0.00000 2.78815 R36 2.65504 0.00000 -0.00000 0.00000 -0.00000 2.65504 R37 2.65621 0.00000 0.00000 -0.00000 0.00000 2.65621 R38 2.62382 0.00001 0.00002 -0.00001 0.00001 2.62383 R39 2.04984 -0.00001 0.00003 -0.00003 0.00001 2.04985 R40 2.65490 0.00001 0.00001 -0.00000 0.00001 2.65491 R41 2.04933 -0.00000 0.00002 -0.00002 0.00000 2.04933 R42 2.65521 -0.00001 0.00000 -0.00000 -0.00000 2.65521 R43 2.70779 -0.00000 0.00003 -0.00003 -0.00000 2.70778 R44 2.62351 0.00000 0.00002 -0.00001 0.00000 2.62351 R45 2.04953 -0.00000 0.00002 -0.00002 0.00000 2.04953 R46 2.04754 -0.00000 0.00002 -0.00002 0.00000 2.04754 A1 1.54736 -0.00006 -0.00007 -0.00000 -0.00007 1.54729 A2 1.89508 0.00001 -0.00017 0.00012 -0.00005 1.89503 A3 1.78911 -0.00001 0.00006 -0.00009 -0.00003 1.78908 A4 1.78206 -0.00002 -0.00006 0.00006 -0.00000 1.78205 A5 1.91249 -0.00000 0.00009 -0.00015 -0.00006 1.91243 A6 2.10482 -0.00008 -0.00020 0.00007 -0.00014 2.10468 A7 2.25832 0.00009 -0.00002 0.00026 0.00023 2.25855 A8 1.96771 -0.00008 -0.00006 -0.00002 -0.00008 1.96763 A9 2.01419 0.00003 0.00003 0.00003 0.00006 2.01425 A10 2.14849 -0.00002 0.00000 -0.00005 -0.00005 2.14845 A11 2.12048 -0.00001 -0.00003 0.00002 -0.00001 2.12047 A12 1.92675 0.00001 -0.00011 0.00017 0.00006 1.92681 A13 2.21903 -0.00001 0.00006 -0.00019 -0.00014 2.21889 A14 2.13738 0.00000 0.00007 0.00001 0.00008 2.13746 A15 1.94961 0.00023 0.00022 0.00043 0.00065 1.95026 A16 1.87805 -0.00011 -0.00032 -0.00003 -0.00036 1.87769 A17 1.91750 -0.00004 0.00028 -0.00019 0.00009 1.91759 A18 1.91563 -0.00007 -0.00054 0.00026 -0.00028 1.91535 A19 1.88123 -0.00003 0.00023 -0.00014 0.00009 1.88133 A20 1.92215 0.00002 0.00013 -0.00033 -0.00020 1.92195 A21 1.82542 0.00015 0.00026 0.00024 0.00050 1.82592 A22 1.94239 0.00016 0.00035 0.00035 0.00070 1.94310 A23 1.95532 -0.00026 -0.00007 -0.00062 -0.00070 1.95462 A24 1.90537 -0.00015 -0.00049 0.00037 -0.00012 1.90525 A25 1.95488 0.00000 -0.00002 -0.00049 -0.00051 1.95438 A26 1.88070 0.00010 -0.00003 0.00017 0.00014 1.88084 A27 2.09446 0.00021 0.00036 0.00006 0.00042 2.09488 A28 2.11068 -0.00015 -0.00057 0.00020 -0.00037 2.11031 A29 2.07351 -0.00006 0.00018 -0.00024 -0.00007 2.07344 A30 2.08390 0.00003 -0.00013 0.00015 0.00003 2.08392 A31 2.12854 0.00001 0.00008 -0.00008 -0.00000 2.12854 A32 2.06804 -0.00004 0.00008 -0.00010 -0.00002 2.06802 A33 2.07014 -0.00001 0.00002 -0.00001 0.00001 2.07014 A34 2.08859 -0.00000 -0.00003 0.00001 -0.00001 2.08858 A35 2.12278 0.00001 0.00001 0.00002 0.00002 2.12280 A36 2.03960 -0.00003 0.00000 -0.00006 -0.00006 2.03954 A37 2.08054 0.00002 0.00000 0.00008 0.00008 2.08062 A38 2.16092 0.00001 0.00002 -0.00002 0.00000 2.16093 A39 2.14952 0.00001 0.00002 0.00002 0.00004 2.14956 A40 2.07054 -0.00008 -0.00025 0.00009 -0.00016 2.07038 A41 2.11817 0.00003 0.00029 -0.00018 0.00011 2.11827 A42 2.09293 0.00005 -0.00006 0.00010 0.00004 2.09296 A43 2.23681 -0.00036 -0.00021 -0.00024 -0.00045 2.23636 A44 2.04079 0.00016 0.00012 0.00011 0.00023 2.04102 A45 2.00558 0.00020 0.00009 0.00013 0.00022 2.00580 A46 1.95868 0.00010 0.00009 0.00002 0.00011 1.95879 A47 2.19245 -0.00023 -0.00020 -0.00003 -0.00024 2.19221 A48 2.13102 0.00013 0.00011 0.00003 0.00014 2.13117 A49 1.94907 0.00003 0.00004 -0.00000 0.00004 1.94911 A50 2.10335 -0.00002 -0.00002 -0.00002 -0.00004 2.10330 A51 2.23071 -0.00001 -0.00002 0.00002 -0.00000 2.23071 A52 2.00188 0.00000 -0.00000 -0.00000 -0.00000 2.00188 A53 2.09015 0.00000 -0.00002 0.00003 0.00000 2.09016 A54 2.19110 -0.00000 0.00002 -0.00003 -0.00000 2.19110 A55 2.12578 -0.00000 0.00003 -0.00004 -0.00001 2.12577 A56 2.08371 0.00000 -0.00001 0.00002 0.00001 2.08372 A57 2.07369 0.00000 -0.00002 0.00002 0.00000 2.07370 A58 2.10933 -0.00001 0.00000 -0.00002 -0.00001 2.10932 A59 2.10375 -0.00000 -0.00001 -0.00002 -0.00002 2.10373 A60 2.07008 0.00001 0.00000 0.00003 0.00004 2.07011 A61 2.09283 0.00000 0.00002 -0.00000 0.00001 2.09285 A62 2.10130 -0.00000 -0.00000 -0.00001 -0.00002 2.10128 A63 2.08905 -0.00000 -0.00001 0.00002 0.00000 2.08905 A64 2.08854 0.00000 -0.00002 0.00001 -0.00001 2.08853 A65 2.09541 0.00006 0.00003 0.00006 0.00009 2.09550 A66 2.09924 -0.00006 -0.00001 -0.00008 -0.00008 2.09916 A67 2.09459 -0.00001 0.00000 -0.00001 -0.00000 2.09459 A68 2.08833 -0.00000 -0.00001 0.00001 -0.00001 2.08833 A69 2.10026 0.00001 0.00001 0.00000 0.00001 2.10027 A70 2.10737 0.00001 0.00002 -0.00001 0.00001 2.10738 A71 2.07444 0.00000 -0.00003 0.00003 0.00001 2.07444 A72 2.10138 -0.00001 0.00001 -0.00002 -0.00002 2.10136 A73 3.14311 -0.00025 -0.00114 -0.00467 -0.00581 3.13731 A74 3.14106 0.00001 0.00010 0.00018 0.00028 3.14135 D1 -0.00477 -0.00000 0.00047 -0.00059 -0.00012 -0.00489 D2 3.08846 0.00002 0.00043 -0.00023 0.00020 3.08865 D3 -0.00219 -0.00000 -0.00055 0.00056 0.00001 -0.00218 D4 3.12910 -0.00001 -0.00016 -0.00004 -0.00020 3.12890 D5 -2.93528 -0.00006 -0.00069 -0.00142 -0.00211 -2.93738 D6 -0.88018 -0.00007 -0.00094 -0.00067 -0.00161 -0.88179 D7 1.22672 -0.00002 -0.00079 -0.00063 -0.00142 1.22530 D8 0.00331 -0.00000 -0.00043 0.00044 0.00000 0.00331 D9 3.13902 -0.00003 -0.00030 -0.00020 -0.00050 3.13852 D10 -0.01308 0.00006 0.00033 0.00046 0.00079 -0.01229 D11 3.12164 -0.00002 0.00077 -0.00057 0.00019 3.12183 D12 -0.01525 0.00010 -0.00012 0.00134 0.00121 -0.01404 D13 -3.03694 0.00003 0.00113 -0.00019 0.00095 -3.03600 D14 0.00744 -0.00006 0.00035 -0.00111 -0.00076 0.00669 D15 -3.12837 -0.00003 0.00022 -0.00048 -0.00026 -3.12863 D16 0.01878 -0.00011 -0.00014 -0.00119 -0.00132 0.01746 D17 -3.11632 -0.00003 -0.00055 -0.00020 -0.00075 -3.11708 D18 3.02675 -0.00005 -0.00155 0.00049 -0.00106 3.02569 D19 -0.10835 0.00003 -0.00196 0.00147 -0.00050 -0.10885 D20 1.75341 -0.00001 -0.00154 0.00142 -0.00012 1.75329 D21 -0.35025 0.00001 -0.00080 0.00086 0.00006 -0.35019 D22 -2.44299 0.00008 -0.00093 0.00140 0.00047 -2.44252 D23 -1.24183 -0.00007 -0.00001 -0.00040 -0.00041 -1.24224 D24 2.93770 -0.00006 0.00073 -0.00096 -0.00023 2.93747 D25 0.84495 0.00001 0.00060 -0.00042 0.00018 0.84513 D26 0.01070 0.00001 -0.00025 0.00045 0.00020 0.01090 D27 -3.08449 -0.00000 -0.00020 0.00011 -0.00009 -3.08457 D28 -0.01274 -0.00001 -0.00018 -0.00002 -0.00020 -0.01294 D29 3.13934 0.00000 0.00006 -0.00004 0.00002 3.13936 D30 1.17149 0.00019 0.00311 0.00011 0.00322 1.17471 D31 -0.90877 -0.00001 0.00280 -0.00061 0.00219 -0.90659 D32 -2.99022 -0.00003 0.00318 -0.00077 0.00241 -2.98781 D33 -3.03014 0.00016 0.00250 0.00051 0.00301 -3.02714 D34 1.17278 -0.00004 0.00219 -0.00021 0.00197 1.17476 D35 -0.90866 -0.00006 0.00256 -0.00037 0.00220 -0.90647 D36 -0.93657 0.00012 0.00248 0.00018 0.00265 -0.93391 D37 -3.01683 -0.00007 0.00217 -0.00055 0.00162 -3.01521 D38 1.18491 -0.00009 0.00254 -0.00070 0.00184 1.18675 D39 -0.08401 -0.00010 -0.00024 -0.00010 -0.00034 -0.08435 D40 -3.12215 -0.00008 0.00019 -0.00028 -0.00009 -3.12224 D41 1.92209 0.00008 -0.00002 0.00061 0.00059 1.92268 D42 -1.11606 0.00010 0.00042 0.00043 0.00084 -1.11522 D43 -2.23421 0.00005 -0.00035 0.00034 -0.00001 -2.23422 D44 1.01083 0.00007 0.00008 0.00016 0.00024 1.01107 D45 0.15866 -0.00004 -0.00011 0.00060 0.00049 0.15915 D46 -2.98562 -0.00003 -0.00006 0.00049 0.00043 -2.98519 D47 -1.88634 -0.00006 -0.00038 0.00104 0.00066 -1.88568 D48 1.25256 -0.00005 -0.00032 0.00092 0.00060 1.25316 D49 2.30095 0.00006 0.00026 0.00076 0.00102 2.30197 D50 -0.84334 0.00007 0.00031 0.00065 0.00096 -0.84238 D51 -3.06413 0.00001 0.00029 -0.00039 -0.00010 -3.06423 D52 -0.00282 -0.00000 0.00067 -0.00078 -0.00011 -0.00293 D53 -0.02379 -0.00002 -0.00018 -0.00018 -0.00036 -0.02415 D54 3.03752 -0.00003 0.00021 -0.00058 -0.00037 3.03715 D55 0.02746 0.00004 -0.00016 0.00046 0.00029 0.02776 D56 3.11000 0.00001 -0.00059 0.00057 -0.00002 3.10998 D57 -3.01190 0.00004 0.00025 0.00026 0.00051 -3.01139 D58 0.07063 0.00001 -0.00017 0.00037 0.00020 0.07083 D59 -3.13494 0.00000 0.00030 -0.00028 0.00002 -3.13492 D60 -0.05583 0.00001 0.00029 0.00003 0.00031 -0.05552 D61 0.08415 0.00001 -0.00007 0.00010 0.00003 0.08418 D62 -3.11993 0.00002 -0.00009 0.00041 0.00032 -3.11960 D63 -3.11860 0.00001 -0.00006 0.00026 0.00020 -3.11841 D64 0.09038 -0.00000 -0.00044 0.00029 -0.00015 0.09023 D65 0.08611 -0.00000 -0.00004 -0.00005 -0.00009 0.08602 D66 -2.98809 -0.00002 -0.00042 -0.00002 -0.00044 -2.98853 D67 -0.03832 -0.00001 -0.00033 0.00025 -0.00008 -0.03840 D68 3.03247 0.00000 0.00007 0.00021 0.00029 3.03276 D69 3.04140 -0.00003 -0.00001 -0.00030 -0.00031 3.04109 D70 -0.03949 0.00000 0.00044 -0.00042 0.00002 -0.03947 D71 0.06595 -0.00005 -0.00010 -0.00089 -0.00099 0.06496 D72 -3.12850 -0.00003 -0.00014 -0.00050 -0.00065 -3.12915 D73 -3.07300 -0.00005 -0.00015 -0.00078 -0.00093 -3.07393 D74 0.01574 -0.00003 -0.00020 -0.00039 -0.00059 0.01515 D75 0.00889 0.00001 0.00055 -0.00044 0.00011 0.00900 D76 3.13930 -0.00000 0.00029 -0.00042 -0.00013 3.13917 D77 -3.12146 0.00001 0.00013 0.00021 0.00033 -3.12113 D78 0.00894 0.00000 -0.00013 0.00023 0.00010 0.00904 D79 -3.06313 0.00002 -0.00015 0.00149 0.00134 -3.06179 D80 0.07777 0.00002 -0.00014 0.00147 0.00133 0.07910 D81 0.09017 0.00003 0.00012 0.00147 0.00159 0.09176 D82 -3.05212 0.00003 0.00013 0.00145 0.00158 -3.05054 D83 -3.13830 0.00000 0.00000 0.00005 0.00005 -3.13825 D84 0.01124 0.00001 0.00000 0.00018 0.00018 0.01142 D85 0.00398 0.00000 -0.00001 0.00007 0.00006 0.00404 D86 -3.12967 0.00001 -0.00001 0.00021 0.00020 -3.12947 D87 3.13856 -0.00000 -0.00001 -0.00004 -0.00005 3.13852 D88 -0.00243 -0.00000 -0.00002 -0.00003 -0.00006 -0.00249 D89 -0.00370 -0.00000 0.00000 -0.00006 -0.00006 -0.00376 D90 3.13849 -0.00000 -0.00001 -0.00006 -0.00007 3.13842 D91 -0.00143 -0.00000 0.00001 -0.00003 -0.00002 -0.00144 D92 -3.14026 0.00000 -0.00000 0.00003 0.00003 -3.14023 D93 3.13237 -0.00000 0.00001 -0.00016 -0.00015 3.13222 D94 -0.00646 -0.00000 -0.00000 -0.00011 -0.00011 -0.00657 D95 -0.00147 -0.00000 -0.00000 -0.00003 -0.00003 -0.00150 D96 -3.14158 -0.00000 -0.00001 -0.00001 -0.00002 3.14159 D97 3.13738 -0.00000 0.00001 -0.00008 -0.00007 3.13731 D98 -0.00273 -0.00000 0.00000 -0.00006 -0.00006 -0.00279 D99 0.00174 0.00000 -0.00000 0.00004 0.00003 0.00178 D100 -3.14047 0.00000 0.00001 0.00001 0.00002 -3.14045 D101 -3.14133 0.00000 0.00000 0.00002 0.00002 -3.14131 D102 -0.00037 0.00000 0.00002 -0.00001 0.00001 -0.00036 D103 0.00087 0.00000 0.00000 0.00001 0.00001 0.00088 D104 -3.14133 0.00000 0.00002 0.00000 0.00002 -3.14131 D105 -3.14009 0.00000 -0.00001 0.00003 0.00002 -3.14007 D106 0.00089 0.00000 0.00000 0.00003 0.00003 0.00092 Item Value Threshold Converged? Maximum Force 0.000361 0.000002 NO RMS Force 0.000068 0.000001 NO Maximum Displacement 0.011291 0.000006 NO RMS Displacement 0.002404 0.000004 NO Predicted change in Energy=-2.695253D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.219310 5.308778 7.776929 2 9 0 -0.101966 7.417068 1.232103 3 9 0 2.949952 10.161866 4.844795 4 8 0 2.673973 5.907840 5.052219 5 1 0 1.720851 5.735780 5.047761 6 7 0 4.938233 6.151973 1.560323 7 7 0 4.859952 8.193430 2.558916 8 7 0 4.708061 7.198883 3.479347 9 7 0 1.856030 7.696555 8.789051 10 7 0 -0.101188 9.187694 16.007476 11 6 0 4.998158 7.511001 1.433141 12 6 0 4.745593 5.994337 2.857159 13 6 0 4.393898 7.511393 4.854139 14 6 0 2.880915 7.312944 5.159135 15 6 0 2.030915 8.100006 4.092241 16 6 0 1.287237 7.400361 3.134475 17 6 0 0.615931 8.106508 2.141849 18 6 0 0.610183 9.508534 2.112688 19 6 0 1.383782 10.152054 3.048353 20 6 0 2.100693 9.493600 4.004525 21 6 0 2.513656 7.826924 6.497367 22 6 0 2.185731 7.101212 7.633515 23 6 0 1.785420 5.472757 9.423753 24 6 0 1.640780 6.813771 9.788252 25 6 0 1.270945 7.302652 11.130304 26 6 0 1.129503 6.430692 12.222856 27 6 0 0.776815 6.911578 13.476731 28 6 0 0.558563 8.286788 13.663698 29 6 0 0.700981 9.167389 12.578111 30 6 0 1.053620 8.677211 11.328009 31 6 0 0.194462 8.786591 14.956301 32 1 0 5.153315 8.008987 0.486313 33 1 0 4.622873 5.063004 3.389384 34 1 0 1.275558 6.319050 3.096337 35 1 0 -0.040953 10.022152 1.408949 36 1 0 2.496436 8.902758 6.622146 37 1 0 1.646705 4.599012 10.044129 38 1 0 1.301570 5.366272 12.104332 39 1 0 0.670929 6.231975 14.315173 40 1 0 0.533494 10.229116 12.722897 41 1 0 1.165419 9.350648 10.486592 42 1 0 4.670456 8.549149 5.026694 43 1 0 4.958210 6.855706 5.522530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.257269 0.000000 3 F 5.716967 5.468058 0.000000 4 O 2.826594 4.957508 4.268012 0.000000 5 H 2.806982 4.550674 4.598057 0.968538 0.000000 6 N 6.837376 5.206899 5.551600 4.168911 4.763086 7 N 6.520880 5.194594 3.570446 4.027281 4.699825 8 N 5.313717 5.313574 3.706031 2.877192 3.677502 9 N 2.618748 7.811486 4.778240 4.222848 4.226129 10 N 9.390028 14.881088 11.613093 11.767609 11.634041 11 C 7.267422 5.104949 4.781382 4.590173 5.192074 12 C 5.572812 5.306957 4.954122 3.019500 3.743615 13 C 4.257117 5.774153 3.018291 2.359822 3.214883 14 C 3.362625 4.932545 2.867043 1.424279 1.961020 15 C 4.626377 3.632626 2.379545 2.478038 2.568798 16 C 5.176471 2.355670 3.649072 2.797927 2.572842 17 C 6.492475 1.348459 4.120445 4.188070 3.909671 18 C 7.232625 2.378406 3.655923 5.085771 4.907332 19 C 6.820181 3.603659 2.383315 4.867589 4.859499 20 C 5.635409 4.104877 1.368895 3.779416 3.918397 21 C 2.839890 5.893425 2.893667 2.407703 2.665104 22 C 1.798475 6.805247 4.210534 2.885412 2.960851 23 C 1.710900 8.628192 6.656631 4.482090 4.384365 24 C 2.577813 8.752646 6.112401 4.931349 4.862173 25 C 4.014978 9.993615 7.106461 6.391956 6.297208 26 C 4.713028 11.103427 8.465901 7.353692 7.232882 27 C 6.094055 12.286525 9.476140 8.693624 8.562782 28 C 6.802990 12.479474 9.327793 9.181063 9.060515 29 C 6.343938 11.508268 8.114865 8.435425 8.338000 30 C 5.031436 10.239661 6.916093 7.048440 6.966974 31 C 8.230345 13.795545 10.570084 10.607828 10.479336 32 H 8.309789 5.340838 5.337234 5.604414 6.144599 33 H 5.008799 5.702594 5.560151 2.697588 3.409483 34 H 4.880498 2.564875 4.541799 2.439289 2.084837 35 H 8.238680 2.611792 4.557419 6.129584 5.892189 36 H 3.785104 6.165349 2.224861 3.386108 3.620770 37 H 2.443735 9.415471 7.725081 5.261889 5.124591 38 H 4.424023 11.152625 8.855268 7.204796 7.078667 39 H 6.782213 13.159351 10.503621 9.482592 9.339886 40 H 7.177346 11.846930 8.240648 9.060594 8.972602 41 H 4.978923 9.538897 5.972647 6.607652 6.554133 42 H 4.906313 6.201333 2.365181 3.311058 4.076231 43 H 3.869996 6.657948 3.927228 2.517415 3.458342 6 7 8 9 10 6 N 0.000000 7 N 2.273953 0.000000 8 N 2.198102 1.363594 0.000000 9 N 8.008759 6.934336 6.047703 0.000000 10 N 15.599090 14.368899 13.566071 7.626262 0.000000 11 C 1.366281 1.323699 2.090104 8.001050 15.531448 12 C 1.320508 2.222170 1.356266 6.814284 14.374271 13 C 3.604657 2.439351 1.444443 4.685999 12.141364 14 C 4.304865 3.384226 2.484585 3.791284 11.405882 15 C 4.319484 3.219203 2.890462 4.717349 12.153261 16 C 4.167278 3.704663 3.444063 5.690824 13.070442 17 C 4.779192 4.265351 4.399797 6.774304 13.926192 18 C 5.504873 4.470923 4.898453 7.029170 13.916686 19 C 5.554188 4.019890 4.467415 6.261638 13.079527 20 C 5.019186 3.375462 3.512820 5.116729 12.207075 21 C 5.749647 4.599004 3.783952 2.387736 9.956470 22 C 6.735056 5.839174 4.860946 1.341045 8.927858 23 C 8.499123 7.998800 6.845240 2.313679 7.791371 24 C 8.888757 8.033047 7.025583 1.350572 6.881040 25 C 10.312982 9.335050 8.388187 2.445189 5.405825 26 C 11.325799 10.507866 9.478668 3.731122 4.841386 27 C 12.644967 11.726630 10.746392 4.873935 3.515148 28 C 13.047246 11.909108 11.050922 5.078778 2.596190 29 C 12.183541 10.891735 10.135048 4.225454 3.521993 30 C 10.810862 9.571793 8.783046 2.837580 4.846812 31 C 14.453263 13.259480 12.434383 6.479504 1.163298 32 H 2.155982 2.101372 3.132534 8.938968 16.428806 33 H 2.151923 3.247376 2.139470 6.614183 14.090638 34 H 3.975228 4.080442 3.564109 5.885700 13.297446 35 H 6.308208 5.355886 5.900044 7.966985 14.622481 36 H 6.257096 4.753861 4.203768 2.561351 9.742344 37 H 9.231512 8.903551 7.695947 3.348703 7.724807 38 H 11.181180 10.572128 9.452673 4.090078 5.639639 39 H 13.450000 12.633480 11.603813 5.838449 3.492324 40 H 12.673905 11.232487 10.585487 4.861904 3.503690 41 H 10.205093 8.822516 8.141369 2.468727 5.666658 42 H 4.223018 2.500475 2.054000 4.775273 11.989742 43 H 4.024267 3.253025 2.086851 4.582652 11.873069 11 12 13 14 15 11 C 0.000000 12 C 2.095683 0.000000 13 C 3.473955 2.532406 0.000000 14 C 4.290102 3.242660 1.556125 0.000000 15 C 4.027688 3.650856 2.551597 1.574875 0.000000 16 C 4.083836 3.743532 3.552593 2.578120 1.399955 17 C 4.478930 4.693298 4.688680 3.855374 2.409616 18 C 4.868906 5.477721 5.081400 4.388358 2.814438 19 C 4.758968 5.350228 4.392580 3.841531 2.391524 20 C 4.351783 4.533959 3.147980 2.587882 1.398094 21 C 5.649685 4.646615 2.516956 1.479837 2.468247 22 C 6.820726 5.530971 3.573399 2.578888 3.682686 23 C 8.850198 7.221830 5.642833 4.772144 5.948758 24 C 9.031390 7.638808 5.693137 4.818281 5.852448 25 C 10.390885 9.068065 7.013320 6.184413 7.123739 26 C 11.513102 10.049020 8.131554 7.330891 8.349015 27 C 12.776037 11.373999 9.369748 8.588989 9.542211 28 C 13.034507 11.813884 9.639469 8.869570 9.685840 29 C 12.059009 10.996547 8.720074 7.951872 8.655519 30 C 10.715776 9.622047 7.377505 6.576871 7.324248 31 C 14.407585 13.224928 11.014312 10.265141 11.039554 32 H 1.080993 3.137828 4.461190 5.242475 4.770785 33 H 3.156013 1.079678 2.862262 3.350920 4.054089 34 H 4.247907 3.493391 3.773009 2.796450 2.175820 35 H 5.630195 6.421185 6.151516 5.471838 3.897093 36 H 5.926329 5.262390 2.943146 2.194478 2.694725 37 H 9.688191 7.950005 6.554772 5.722925 6.915891 38 H 11.495171 9.887668 8.168803 7.383741 8.496991 39 H 13.649453 12.163283 10.247369 9.480799 10.480813 40 H 12.441060 11.532906 9.176387 8.439487 9.014632 41 H 10.001958 9.071423 6.747626 5.956254 6.572740 42 H 3.754832 3.352550 1.087748 2.179036 2.835861 43 H 4.141753 2.809158 1.093215 2.157841 3.487559 16 17 18 19 20 16 C 0.000000 17 C 1.390900 0.000000 18 C 2.438615 1.402340 0.000000 19 C 2.754733 2.365503 1.374061 0.000000 20 C 2.408391 2.756466 2.408504 1.364474 0.000000 21 C 3.604872 4.759208 5.067192 4.310284 3.026980 22 C 4.597623 5.799421 6.225519 5.565472 4.347449 23 C 6.596882 7.831377 8.433288 7.918514 6.755338 24 C 6.688933 7.822337 8.199888 7.525718 6.390970 25 C 7.996442 9.048068 9.306982 8.570284 7.501030 26 C 9.141324 10.232243 10.581035 9.903772 8.824147 27 C 10.366374 11.398828 11.658192 10.937101 9.906673 28 C 10.591565 11.523402 11.615557 10.809522 9.855667 29 C 9.625400 10.490388 10.471376 9.604794 8.693214 30 C 8.295717 9.214272 9.263362 8.416465 7.442867 31 C 11.952881 12.839405 12.870604 12.044842 11.138895 32 H 4.725437 4.830960 5.053097 5.036483 4.888803 33 H 4.081015 5.184096 6.123264 6.042056 5.135170 34 H 1.082046 2.131000 3.403395 3.834832 3.403442 35 H 3.408125 2.153678 1.087672 2.175865 3.406322 36 H 3.985374 4.923756 4.925458 3.945978 2.712498 37 H 7.464589 8.706954 9.385390 8.935676 7.787163 38 H 9.197612 10.355195 10.838326 10.243107 9.125804 39 H 11.258462 12.316927 12.634879 11.950582 10.908339 40 H 10.025358 10.792165 10.634926 9.712144 8.888594 41 H 7.607370 8.454853 8.393777 7.484473 6.550753 42 H 4.043065 4.995741 5.088975 4.157567 2.922413 43 H 4.413105 5.643483 6.129426 5.455639 4.174712 21 22 23 24 25 21 C 0.000000 22 C 1.387452 0.000000 23 C 3.825724 2.452971 0.000000 24 C 3.552227 2.241091 1.397175 0.000000 25 C 4.825277 3.620075 2.554509 1.475427 0.000000 26 C 6.053641 4.756813 3.030321 2.517032 1.404988 27 C 7.250242 6.013667 4.417479 3.789575 2.429573 28 C 7.442457 6.357388 5.234604 4.284863 2.809644 29 C 6.485220 5.560809 4.977578 3.769091 2.428631 30 C 5.117597 4.173097 3.798717 2.487573 1.405608 31 C 8.823446 7.773600 6.642419 5.717743 4.242540 32 H 6.567627 7.791861 9.881954 10.014615 11.351927 33 H 4.663433 5.301565 6.680767 7.273484 8.727730 34 H 3.920915 4.693205 6.404090 6.720109 8.093955 35 H 6.102217 7.227394 9.395196 9.128781 10.179464 36 H 1.083184 2.089252 4.485471 3.888475 4.938183 37 H 4.873453 3.516051 1.080528 2.229499 2.937795 38 H 6.241956 4.876471 2.725978 2.752189 2.167772 39 H 8.188870 6.906139 5.073903 4.666059 3.413174 40 H 6.960517 6.198023 5.922383 4.637112 3.412386 41 H 4.478102 3.773732 4.068423 2.673834 2.149369 42 H 2.708556 3.881480 6.092761 5.904482 7.096794 43 H 2.805247 3.493303 5.215235 5.404025 6.726277 26 27 28 29 30 26 C 0.000000 27 C 1.388468 0.000000 28 C 2.418076 1.404918 0.000000 29 C 2.792731 2.429394 1.405077 0.000000 30 C 2.419372 2.794833 2.419288 1.388302 0.000000 31 C 3.727773 2.458442 1.432898 2.461170 3.730231 32 H 12.507139 13.751692 13.958238 12.937416 11.610185 33 H 9.597105 10.952806 11.509688 10.800921 9.424640 34 H 9.128370 10.409247 10.772892 9.917016 8.565665 35 H 11.454655 12.489026 12.391521 11.226364 10.069494 36 H 6.272764 7.342155 7.329272 6.226331 4.927244 37 H 2.892991 4.229353 5.280627 5.309004 4.316458 38 H 1.084732 2.132326 3.393095 3.877326 3.409762 39 H 2.151179 1.084461 2.158541 3.411003 3.879276 40 H 3.877280 3.410797 2.158327 1.084564 2.150500 41 H 3.397359 3.878274 3.405007 2.150288 1.083512 42 H 8.295237 9.446968 9.569448 8.553528 7.266669 43 H 7.728777 8.986462 9.363947 8.558568 7.229612 31 32 33 34 35 31 C 0.000000 32 H 15.315856 0.000000 33 H 12.933271 4.169893 0.000000 34 H 12.162084 4.970424 3.587206 0.000000 35 H 13.605616 5.646637 7.089890 4.277083 0.000000 36 H 8.647006 6.745835 5.451256 4.538438 5.904982 37 H 6.616212 10.736671 7.304690 7.167154 10.335617 38 H 4.588899 12.521911 9.331310 9.058281 11.741840 39 H 2.676589 14.645372 11.677209 11.235455 13.470072 40 H 2.680283 13.266714 11.424806 10.416810 11.330412 41 H 4.608603 10.849375 8.983776 7.988653 9.182040 42 H 10.894402 4.597824 3.851785 4.497215 6.120064 43 H 10.743260 5.170262 2.806518 4.442560 7.206910 36 37 38 39 40 36 H 0.000000 37 H 5.563654 0.000000 38 H 6.632406 2.225364 0.000000 39 H 8.345551 4.675524 2.456617 0.000000 40 H 6.544580 6.333491 4.961836 4.304807 0.000000 41 H 4.111709 4.796400 4.302426 4.962728 2.484370 42 H 2.719719 7.065501 8.460086 10.375035 8.897656 43 H 3.385248 6.041820 7.675255 9.802060 9.099631 41 42 43 41 H 0.000000 42 H 6.537444 0.000000 43 H 6.726953 1.787849 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): 0.3319516 0.0572727 0.0543674 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 2799.2535102353 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2799.2051813629 Hartrees. 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 Initial guess from the checkpoint file: "/tmp/Gau-27449.chk" B after Tr= -0.001251 0.000586 -0.000542 Rot= 1.000000 -0.000015 -0.000000 0.000043 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 5 forward-backward iterations SCF Done: E(RB3LYP) = -1754.77272775 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000010496 -0.000001829 -0.000037092 2 9 -0.000008795 -0.000012017 -0.000006520 3 9 0.000005674 0.000004146 -0.000016042 4 8 -0.000073870 -0.000043347 0.000034449 5 1 0.000069524 0.000015586 0.000022917 6 7 -0.000020010 -0.000041188 -0.000007631 7 7 0.000049076 0.000044351 -0.000030090 8 7 -0.000110198 -0.000062381 -0.000056037 9 7 0.000007025 0.000020460 0.000056117 10 7 -0.000005416 0.000086951 -0.000037764 11 6 -0.000012995 0.000044011 0.000024124 12 6 0.000106330 0.000011330 0.000033552 13 6 0.000021194 0.000010273 0.000050909 14 6 -0.000082141 0.000057514 -0.000099353 15 6 0.000090844 -0.000032909 0.000074707 16 6 -0.000020326 0.000004208 -0.000009588 17 6 0.000002994 0.000031871 0.000019443 18 6 -0.000011034 -0.000023372 -0.000036065 19 6 -0.000008837 0.000013181 0.000021323 20 6 0.000006356 -0.000021524 -0.000016084 21 6 -0.000033546 -0.000017800 0.000088488 22 6 0.000035792 -0.000031006 -0.000071573 23 6 -0.000023880 -0.000018899 -0.000010910 24 6 0.000023431 0.000039165 0.000000686 25 6 -0.000003659 0.000006477 -0.000007666 26 6 0.000008279 -0.000006428 0.000003098 27 6 -0.000008010 -0.000010741 0.000030239 28 6 -0.000003327 0.000109260 -0.000048190 29 6 0.000002297 -0.000011760 -0.000004708 30 6 -0.000012313 0.000002434 -0.000020412 31 6 0.000011210 -0.000191300 0.000076330 32 1 0.000000047 -0.000003148 0.000006264 33 1 -0.000029524 0.000011528 -0.000001873 34 1 0.000010382 0.000010483 -0.000001978 35 1 0.000008860 -0.000000997 0.000002864 36 1 -0.000018477 -0.000008730 -0.000012375 37 1 -0.000009267 0.000005329 -0.000005503 38 1 0.000008825 0.000010361 0.000003225 39 1 0.000000326 0.000006349 -0.000002356 40 1 0.000000339 -0.000004975 -0.000002289 41 1 0.000002370 -0.000002832 0.000002486 42 1 0.000010011 -0.000011833 -0.000010423 43 1 0.000003943 0.000013750 0.000001304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191300 RMS 0.000038941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000208628 RMS 0.000024849 Search for a local minimum. Step number 9 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 DE= -2.22D-06 DEPred=-2.70D-06 R= 8.23D-01 TightC=F SS= 1.41D+00 RLast= 1.11D-02 DXNew= 1.1956D-01 3.3327D-02 Trust test= 8.23D-01 RLast= 1.11D-02 DXMaxT set to 7.11D-02 ITU= 1 -1 1 0 1 -1 -1 0 0 Eigenvalues --- 0.00275 0.00436 0.00971 0.01062 0.01077 Eigenvalues --- 0.01136 0.01406 0.01476 0.01489 0.01516 Eigenvalues --- 0.01650 0.01731 0.01759 0.01895 0.01960 Eigenvalues --- 0.02015 0.02021 0.02073 0.02086 0.02093 Eigenvalues --- 0.02124 0.02130 0.02131 0.02155 0.02162 Eigenvalues --- 0.02166 0.02180 0.02202 0.02227 0.02255 Eigenvalues --- 0.02376 0.02416 0.02435 0.02537 0.03302 Eigenvalues --- 0.03750 0.04470 0.05281 0.05754 0.07065 Eigenvalues --- 0.07762 0.08540 0.09430 0.12778 0.15486 Eigenvalues --- 0.15942 0.15979 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16043 0.16114 Eigenvalues --- 0.16684 0.20684 0.22013 0.22957 0.23155 Eigenvalues --- 0.23304 0.23392 0.23587 0.23634 0.23849 Eigenvalues --- 0.24032 0.24441 0.24730 0.24891 0.24954 Eigenvalues --- 0.24981 0.25005 0.25020 0.25064 0.25262 Eigenvalues --- 0.26179 0.26386 0.30283 0.31010 0.33860 Eigenvalues --- 0.34363 0.34943 0.34998 0.35045 0.35284 Eigenvalues --- 0.35356 0.35391 0.35415 0.35529 0.35556 Eigenvalues --- 0.35700 0.35818 0.35889 0.35975 0.38503 Eigenvalues --- 0.39871 0.40549 0.41145 0.41868 0.42176 Eigenvalues --- 0.43360 0.44106 0.44211 0.44765 0.44791 Eigenvalues --- 0.45676 0.46068 0.46082 0.47576 0.48547 Eigenvalues --- 0.49058 0.49591 0.50003 0.51153 0.52089 Eigenvalues --- 0.52954 0.53062 0.53940 0.55187 0.55339 Eigenvalues --- 0.57663 0.60869 1.25600 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-2.20162763D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98022 0.11896 0.12275 -0.13287 -0.06466 RFO-DIIS coefs: -0.02440 Iteration 1 RMS(Cart)= 0.00283882 RMS(Int)= 0.00000253 Iteration 2 RMS(Cart)= 0.00000382 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.39863 -0.00001 0.00003 -0.00005 -0.00003 3.39860 R2 3.23313 0.00000 0.00000 0.00002 0.00002 3.23316 R3 2.54822 0.00002 -0.00002 0.00003 0.00001 2.54823 R4 2.58684 -0.00000 0.00004 -0.00001 0.00003 2.58687 R5 1.83027 -0.00007 0.00019 -0.00013 0.00005 1.83032 R6 2.69150 0.00002 -0.00002 0.00013 0.00011 2.69161 R7 2.58190 0.00004 0.00001 0.00006 0.00007 2.58197 R8 2.49540 -0.00000 -0.00009 -0.00000 -0.00010 2.49530 R9 2.57682 0.00004 0.00008 0.00010 0.00019 2.57701 R10 2.50143 -0.00002 -0.00008 -0.00003 -0.00011 2.50132 R11 2.56297 -0.00003 0.00014 -0.00006 0.00008 2.56305 R12 2.72960 0.00003 -0.00013 0.00012 -0.00001 2.72959 R13 2.53421 0.00004 -0.00005 0.00007 0.00002 2.53422 R14 2.55221 -0.00002 0.00001 -0.00002 -0.00001 2.55220 R15 2.19831 -0.00000 0.00000 -0.00000 0.00000 2.19832 R16 2.04278 -0.00001 0.00003 -0.00002 0.00001 2.04279 R17 2.04030 -0.00001 0.00003 -0.00004 -0.00000 2.04029 R18 2.94065 0.00002 -0.00009 0.00012 0.00003 2.94068 R19 2.05555 -0.00001 0.00007 -0.00002 0.00005 2.05559 R20 2.06588 -0.00001 0.00007 -0.00003 0.00004 2.06591 R21 2.97608 -0.00008 -0.00003 -0.00013 -0.00015 2.97593 R22 2.79649 -0.00000 0.00003 0.00003 0.00006 2.79655 R23 2.64553 0.00001 -0.00006 0.00007 0.00000 2.64554 R24 2.64202 -0.00000 -0.00006 0.00002 -0.00004 2.64198 R25 2.62842 0.00000 0.00004 0.00001 0.00005 2.62847 R26 2.04477 -0.00001 0.00004 -0.00007 -0.00003 2.04474 R27 2.65004 -0.00002 0.00001 -0.00009 -0.00008 2.64996 R28 2.59660 0.00002 0.00000 0.00004 0.00004 2.59664 R29 2.05540 -0.00001 0.00003 -0.00003 -0.00000 2.05540 R30 2.57848 0.00001 -0.00004 0.00004 -0.00000 2.57848 R31 2.62190 -0.00008 0.00009 -0.00012 -0.00003 2.62187 R32 2.04692 -0.00001 0.00002 -0.00002 0.00000 2.04692 R33 2.64028 0.00003 -0.00004 0.00005 0.00001 2.64029 R34 2.04190 -0.00001 0.00003 -0.00002 0.00001 2.04191 R35 2.78815 -0.00001 0.00002 -0.00002 -0.00001 2.78815 R36 2.65504 0.00001 -0.00001 0.00001 0.00000 2.65505 R37 2.65621 -0.00001 -0.00000 -0.00001 -0.00001 2.65620 R38 2.62383 0.00000 0.00000 -0.00000 0.00000 2.62383 R39 2.04985 -0.00001 0.00004 -0.00003 0.00001 2.04985 R40 2.65491 -0.00001 0.00001 -0.00001 -0.00000 2.65491 R41 2.04933 -0.00001 0.00002 -0.00002 0.00000 2.04934 R42 2.65521 0.00001 0.00001 0.00000 0.00001 2.65522 R43 2.70778 -0.00000 0.00001 -0.00002 -0.00001 2.70778 R44 2.62351 0.00000 0.00000 -0.00000 0.00000 2.62351 R45 2.04953 -0.00001 0.00002 -0.00002 0.00001 2.04953 R46 2.04754 -0.00000 0.00002 -0.00001 0.00001 2.04755 A1 1.54729 -0.00002 -0.00000 -0.00004 -0.00004 1.54725 A2 1.89503 -0.00001 -0.00023 0.00007 -0.00016 1.89488 A3 1.78908 -0.00001 0.00006 -0.00007 -0.00001 1.78907 A4 1.78205 -0.00002 0.00002 -0.00002 0.00000 1.78205 A5 1.91243 0.00002 -0.00006 -0.00003 -0.00009 1.91233 A6 2.10468 -0.00001 -0.00023 0.00007 -0.00017 2.10452 A7 2.25855 -0.00000 0.00002 0.00019 0.00021 2.25875 A8 1.96763 -0.00003 0.00001 -0.00006 -0.00006 1.96758 A9 2.01425 0.00001 -0.00001 0.00005 0.00004 2.01430 A10 2.14845 -0.00001 -0.00000 -0.00005 -0.00005 2.14840 A11 2.12047 -0.00000 0.00002 -0.00001 0.00001 2.12047 A12 1.92681 0.00000 -0.00003 0.00010 0.00007 1.92688 A13 2.21889 0.00001 -0.00012 -0.00007 -0.00020 2.21869 A14 2.13746 -0.00001 0.00017 -0.00003 0.00013 2.13759 A15 1.95026 0.00001 0.00010 0.00034 0.00044 1.95070 A16 1.87769 -0.00002 -0.00010 -0.00011 -0.00021 1.87748 A17 1.91759 -0.00000 0.00021 -0.00013 0.00008 1.91767 A18 1.91535 0.00001 -0.00042 0.00023 -0.00019 1.91516 A19 1.88133 -0.00000 0.00016 -0.00008 0.00008 1.88140 A20 1.92195 -0.00000 0.00005 -0.00025 -0.00020 1.92175 A21 1.82592 0.00003 0.00009 0.00018 0.00028 1.82620 A22 1.94310 0.00002 -0.00019 0.00040 0.00021 1.94331 A23 1.95462 -0.00006 0.00024 -0.00066 -0.00042 1.95420 A24 1.90525 -0.00003 -0.00024 0.00027 0.00003 1.90527 A25 1.95438 -0.00000 -0.00031 -0.00030 -0.00061 1.95377 A26 1.88084 0.00005 0.00039 0.00012 0.00050 1.88134 A27 2.09488 -0.00000 0.00006 0.00009 0.00015 2.09503 A28 2.11031 0.00003 -0.00023 0.00013 -0.00009 2.11022 A29 2.07344 -0.00003 0.00016 -0.00021 -0.00005 2.07339 A30 2.08392 0.00002 -0.00010 0.00013 0.00003 2.08395 A31 2.12854 -0.00001 -0.00009 -0.00005 -0.00014 2.12840 A32 2.06802 -0.00001 0.00023 -0.00011 0.00012 2.06813 A33 2.07014 -0.00001 0.00002 -0.00003 -0.00001 2.07014 A34 2.08858 0.00000 -0.00003 0.00002 -0.00001 2.08857 A35 2.12280 0.00001 0.00001 0.00002 0.00003 2.12283 A36 2.03954 -0.00001 -0.00000 -0.00006 -0.00007 2.03947 A37 2.08062 0.00001 0.00005 0.00006 0.00011 2.08073 A38 2.16093 0.00000 -0.00002 -0.00001 -0.00003 2.16090 A39 2.14956 0.00000 0.00004 0.00002 0.00006 2.14962 A40 2.07038 0.00001 -0.00005 0.00003 -0.00001 2.07037 A41 2.11827 -0.00002 0.00014 -0.00012 0.00002 2.11829 A42 2.09296 0.00001 -0.00009 0.00009 0.00000 2.09296 A43 2.23636 -0.00013 0.00006 -0.00039 -0.00033 2.23603 A44 2.04102 0.00006 0.00014 0.00013 0.00027 2.04128 A45 2.00580 0.00007 -0.00020 0.00027 0.00006 2.00586 A46 1.95879 0.00003 -0.00001 0.00008 0.00007 1.95885 A47 2.19221 -0.00006 0.00003 -0.00014 -0.00012 2.19209 A48 2.13117 0.00003 -0.00003 0.00008 0.00005 2.13122 A49 1.94911 0.00001 -0.00001 0.00003 0.00002 1.94913 A50 2.10330 -0.00001 -0.00001 -0.00002 -0.00003 2.10327 A51 2.23071 -0.00001 0.00002 -0.00001 0.00001 2.23072 A52 2.00188 0.00000 0.00001 -0.00000 0.00001 2.00189 A53 2.09016 0.00001 -0.00002 0.00003 0.00001 2.09017 A54 2.19110 -0.00001 0.00001 -0.00003 -0.00002 2.19107 A55 2.12577 -0.00001 -0.00000 -0.00003 -0.00004 2.12573 A56 2.08372 0.00000 0.00001 0.00001 0.00003 2.08374 A57 2.07370 0.00000 -0.00001 0.00002 0.00001 2.07371 A58 2.10932 0.00000 0.00000 0.00000 0.00001 2.10933 A59 2.10373 -0.00000 -0.00003 -0.00001 -0.00004 2.10369 A60 2.07011 -0.00000 0.00002 0.00001 0.00003 2.07014 A61 2.09285 -0.00001 0.00001 -0.00002 -0.00001 2.09284 A62 2.10128 0.00001 -0.00001 0.00002 0.00000 2.10129 A63 2.08905 0.00000 -0.00000 0.00001 0.00001 2.08906 A64 2.08853 0.00001 -0.00003 0.00002 -0.00001 2.08852 A65 2.09550 -0.00005 0.00001 -0.00006 -0.00005 2.09545 A66 2.09916 0.00004 0.00002 0.00004 0.00006 2.09922 A67 2.09459 0.00000 0.00001 0.00001 0.00002 2.09461 A68 2.08833 -0.00000 -0.00000 0.00000 -0.00000 2.08832 A69 2.10027 -0.00000 -0.00001 -0.00001 -0.00002 2.10025 A70 2.10738 -0.00001 0.00000 -0.00003 -0.00002 2.10736 A71 2.07444 0.00000 -0.00001 0.00002 0.00002 2.07446 A72 2.10136 0.00001 0.00000 0.00000 0.00000 2.10137 A73 3.13731 0.00021 0.00026 0.00349 0.00374 3.14105 A74 3.14135 -0.00000 -0.00000 -0.00003 -0.00004 3.14131 D1 -0.00489 0.00001 0.00031 -0.00011 0.00020 -0.00470 D2 3.08865 0.00001 0.00008 0.00016 0.00024 3.08889 D3 -0.00218 -0.00001 -0.00033 0.00002 -0.00031 -0.00249 D4 3.12890 -0.00001 -0.00022 -0.00022 -0.00045 3.12845 D5 -2.93738 -0.00001 -0.00074 -0.00128 -0.00202 -2.93940 D6 -0.88179 -0.00003 -0.00107 -0.00066 -0.00173 -0.88352 D7 1.22530 0.00000 -0.00055 -0.00068 -0.00122 1.22407 D8 0.00331 -0.00000 -0.00039 0.00015 -0.00024 0.00307 D9 3.13852 -0.00001 0.00015 -0.00035 -0.00019 3.13832 D10 -0.01229 0.00002 -0.00036 0.00073 0.00037 -0.01192 D11 3.12183 -0.00002 0.00108 -0.00068 0.00040 3.12223 D12 -0.01404 0.00002 -0.00110 0.00133 0.00022 -0.01382 D13 -3.03600 -0.00000 0.00120 -0.00054 0.00065 -3.03534 D14 0.00669 -0.00001 0.00094 -0.00092 0.00001 0.00670 D15 -3.12863 -0.00001 0.00040 -0.00043 -0.00003 -3.12866 D16 0.01746 -0.00002 0.00096 -0.00136 -0.00040 0.01706 D17 -3.11708 0.00001 -0.00039 -0.00003 -0.00042 -3.11750 D18 3.02569 -0.00000 -0.00163 0.00072 -0.00091 3.02478 D19 -0.10885 0.00003 -0.00298 0.00205 -0.00094 -0.10979 D20 1.75329 0.00002 -0.00153 0.00147 -0.00006 1.75323 D21 -0.35019 0.00001 -0.00101 0.00106 0.00005 -0.35014 D22 -2.44252 0.00002 -0.00113 0.00150 0.00038 -2.44214 D23 -1.24224 -0.00001 0.00129 -0.00079 0.00050 -1.24174 D24 2.93747 -0.00002 0.00182 -0.00121 0.00061 2.93807 D25 0.84513 -0.00000 0.00170 -0.00076 0.00093 0.84607 D26 0.01090 -0.00000 -0.00019 0.00017 -0.00002 0.01088 D27 -3.08457 -0.00000 0.00002 -0.00008 -0.00006 -3.08463 D28 -0.01294 -0.00000 -0.00007 -0.00016 -0.00022 -0.01316 D29 3.13936 0.00000 0.00006 0.00006 0.00012 3.13948 D30 1.17471 0.00003 0.00133 0.00009 0.00142 1.17613 D31 -0.90659 0.00001 0.00163 -0.00062 0.00101 -0.90558 D32 -2.98781 -0.00003 0.00150 -0.00076 0.00075 -2.98706 D33 -3.02714 0.00003 0.00099 0.00032 0.00131 -3.02583 D34 1.17476 0.00000 0.00128 -0.00039 0.00090 1.17565 D35 -0.90647 -0.00003 0.00116 -0.00053 0.00063 -0.90583 D36 -0.93391 0.00002 0.00091 0.00009 0.00100 -0.93292 D37 -3.01521 0.00000 0.00120 -0.00061 0.00059 -3.01462 D38 1.18675 -0.00004 0.00108 -0.00075 0.00033 1.18708 D39 -0.08435 -0.00001 -0.00075 0.00030 -0.00045 -0.08480 D40 -3.12224 -0.00000 -0.00066 0.00010 -0.00056 -3.12281 D41 1.92268 0.00002 -0.00088 0.00091 0.00002 1.92270 D42 -1.11522 0.00002 -0.00080 0.00071 -0.00009 -1.11531 D43 -2.23422 0.00003 -0.00118 0.00078 -0.00040 -2.23461 D44 1.01107 0.00003 -0.00109 0.00058 -0.00051 1.01056 D45 0.15915 -0.00000 0.00157 0.00035 0.00191 0.16107 D46 -2.98519 -0.00001 0.00109 0.00024 0.00132 -2.98387 D47 -1.88568 0.00001 0.00150 0.00074 0.00224 -1.88344 D48 1.25316 0.00000 0.00102 0.00063 0.00165 1.25481 D49 2.30197 0.00002 0.00174 0.00051 0.00225 2.30422 D50 -0.84238 0.00001 0.00126 0.00040 0.00166 -0.84072 D51 -3.06423 -0.00000 -0.00004 -0.00029 -0.00033 -3.06455 D52 -0.00293 -0.00000 0.00047 -0.00066 -0.00019 -0.00312 D53 -0.02415 -0.00000 -0.00014 -0.00008 -0.00022 -0.02437 D54 3.03715 -0.00000 0.00037 -0.00045 -0.00008 3.03707 D55 0.02776 0.00001 -0.00014 0.00035 0.00021 0.02797 D56 3.10998 0.00000 -0.00018 0.00044 0.00026 3.11024 D57 -3.01139 0.00001 -0.00005 0.00014 0.00008 -3.01131 D58 0.07083 0.00000 -0.00009 0.00023 0.00014 0.07097 D59 -3.13492 0.00000 0.00020 -0.00019 0.00000 -3.13492 D60 -0.05552 0.00000 0.00023 0.00003 0.00027 -0.05525 D61 0.08418 0.00000 -0.00028 0.00016 -0.00011 0.08407 D62 -3.11960 0.00001 -0.00024 0.00039 0.00015 -3.11945 D63 -3.11841 -0.00000 -0.00006 0.00009 0.00003 -3.11838 D64 0.09023 -0.00000 -0.00043 0.00021 -0.00022 0.09001 D65 0.08602 -0.00000 -0.00010 -0.00014 -0.00024 0.08578 D66 -2.98853 -0.00000 -0.00047 -0.00002 -0.00049 -2.98902 D67 -0.03840 0.00000 -0.00014 0.00030 0.00016 -0.03823 D68 3.03276 0.00000 0.00026 0.00018 0.00043 3.03319 D69 3.04109 -0.00001 0.00019 -0.00026 -0.00007 3.04102 D70 -0.03947 -0.00001 0.00024 -0.00036 -0.00012 -0.03959 D71 0.06496 -0.00002 -0.00030 -0.00089 -0.00119 0.06377 D72 -3.12915 -0.00002 -0.00055 -0.00060 -0.00114 -3.13029 D73 -3.07393 -0.00002 0.00017 -0.00078 -0.00061 -3.07454 D74 0.01515 -0.00001 -0.00008 -0.00049 -0.00057 0.01459 D75 0.00900 0.00001 0.00031 0.00007 0.00038 0.00938 D76 3.13917 0.00000 0.00017 -0.00016 0.00001 3.13918 D77 -3.12113 0.00001 0.00019 0.00034 0.00053 -3.12061 D78 0.00904 0.00000 0.00005 0.00011 0.00016 0.00920 D79 -3.06179 0.00002 0.00093 0.00151 0.00244 -3.05935 D80 0.07910 0.00002 0.00092 0.00151 0.00242 0.08152 D81 0.09176 0.00002 0.00107 0.00175 0.00282 0.09458 D82 -3.05054 0.00002 0.00106 0.00174 0.00281 -3.04773 D83 -3.13825 0.00000 0.00004 0.00007 0.00010 -3.13815 D84 0.01142 0.00001 0.00012 0.00022 0.00034 0.01176 D85 0.00404 0.00000 0.00004 0.00007 0.00012 0.00416 D86 -3.12947 0.00001 0.00013 0.00022 0.00035 -3.12912 D87 3.13852 -0.00000 -0.00004 -0.00006 -0.00010 3.13842 D88 -0.00249 -0.00000 -0.00005 -0.00006 -0.00011 -0.00259 D89 -0.00376 -0.00000 -0.00005 -0.00007 -0.00011 -0.00387 D90 3.13842 -0.00000 -0.00006 -0.00006 -0.00012 3.13830 D91 -0.00144 -0.00000 -0.00001 -0.00002 -0.00004 -0.00148 D92 -3.14023 0.00000 0.00001 0.00003 0.00004 -3.14019 D93 3.13222 -0.00000 -0.00009 -0.00017 -0.00027 3.13196 D94 -0.00657 -0.00000 -0.00007 -0.00012 -0.00019 -0.00675 D95 -0.00150 -0.00000 -0.00002 -0.00003 -0.00005 -0.00155 D96 3.14159 -0.00000 -0.00001 -0.00001 -0.00001 3.14158 D97 3.13731 -0.00000 -0.00005 -0.00008 -0.00013 3.13718 D98 -0.00279 -0.00000 -0.00003 -0.00006 -0.00009 -0.00288 D99 0.00178 0.00000 0.00002 0.00003 0.00005 0.00183 D100 -3.14045 0.00000 0.00002 0.00002 0.00004 -3.14041 D101 -3.14131 0.00000 0.00001 0.00001 0.00002 -3.14130 D102 -0.00036 -0.00000 0.00001 -0.00000 0.00000 -0.00035 D103 0.00088 0.00000 0.00002 0.00002 0.00003 0.00091 D104 -3.14131 0.00000 0.00003 0.00001 0.00004 -3.14127 D105 -3.14007 0.00000 0.00001 0.00003 0.00004 -3.14003 D106 0.00092 0.00000 0.00002 0.00003 0.00005 0.00097 Item Value Threshold Converged? Maximum Force 0.000209 0.000002 NO RMS Force 0.000025 0.000001 NO Maximum Displacement 0.014539 0.000006 NO RMS Displacement 0.002839 0.000004 NO Predicted change in Energy=-9.543947D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.217859 5.308910 7.776602 2 9 0 -0.100213 7.418170 1.228521 3 9 0 2.949867 10.161147 4.844157 4 8 0 2.670290 5.907470 5.052693 5 1 0 1.716985 5.736245 5.049047 6 7 0 4.938716 6.153135 1.561129 7 7 0 4.861753 8.193645 2.561793 8 7 0 4.707815 7.198237 3.481099 9 7 0 1.854855 7.696636 8.789080 10 7 0 -0.098942 9.190620 16.007201 11 6 0 5.000305 7.512270 1.435491 12 6 0 4.744912 5.994313 2.857595 13 6 0 4.391844 7.509862 4.855671 14 6 0 2.878342 7.312525 5.158893 15 6 0 2.030180 8.099863 4.090860 16 6 0 1.287078 7.400673 3.132312 17 6 0 0.617142 8.107215 2.139002 18 6 0 0.612423 9.509196 2.109640 19 6 0 1.385478 10.152227 3.046126 20 6 0 2.101001 9.493379 4.003067 21 6 0 2.510744 7.827014 6.496871 22 6 0 2.183817 7.101330 7.633304 23 6 0 1.784819 5.472782 9.423673 24 6 0 1.640485 6.813772 9.788396 25 6 0 1.271392 7.302507 11.130702 26 6 0 1.133719 6.430786 12.223929 27 6 0 0.781548 6.911447 13.478037 28 6 0 0.560067 8.286199 13.664564 29 6 0 0.698806 9.166571 12.578306 30 6 0 1.050953 8.676626 11.327974 31 6 0 0.196475 8.785709 14.957420 32 1 0 5.156935 8.011069 0.489330 33 1 0 4.621071 5.062419 3.388574 34 1 0 1.274831 6.319380 3.094309 35 1 0 -0.037352 10.023282 1.404988 36 1 0 2.492889 8.902872 6.621374 37 1 0 1.646220 4.598967 10.043984 38 1 0 1.308577 5.366779 12.105754 39 1 0 0.678623 6.232037 14.317007 40 1 0 0.528861 10.227957 12.722756 41 1 0 1.159954 9.349906 10.486061 42 1 0 4.668921 8.547335 5.029246 43 1 0 4.954955 6.853515 5.524457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.259462 0.000000 3 F 5.716579 5.468065 0.000000 4 O 2.825357 4.958043 4.267953 0.000000 5 H 2.805894 4.552746 4.598015 0.968566 0.000000 6 N 6.837242 5.205934 5.549591 4.170987 4.766437 7 N 6.519670 5.196160 3.568691 4.029106 4.702639 8 N 5.312323 5.314095 3.705016 2.878801 3.679802 9 N 2.618801 7.814211 4.778629 4.222160 4.224925 10 N 9.390314 14.884587 11.612524 11.766433 11.632344 11 C 7.266807 5.105582 4.779105 4.592223 5.195406 12 C 5.572468 5.306269 4.952891 3.021599 3.746652 13 C 4.254672 5.774357 3.018069 2.360132 3.215272 14 C 3.362009 4.932623 2.866850 1.424339 1.960987 15 C 4.627022 3.632667 2.379532 2.478195 2.569611 16 C 5.177958 2.355695 3.649041 2.798356 2.574687 17 C 6.494254 1.348465 4.120450 4.188543 3.911460 18 C 7.234243 2.378363 3.655991 5.086139 4.908699 19 C 6.821141 3.603614 2.383340 4.867752 4.860296 20 C 5.635867 4.104868 1.368912 3.779491 3.918877 21 C 2.839778 5.894045 2.893523 2.407437 2.664125 22 C 1.798461 6.807234 4.210541 2.884703 2.959692 23 C 1.710913 8.631246 6.656582 4.480901 4.383078 24 C 2.577846 8.755957 6.112684 4.930392 4.860900 25 C 4.014999 9.997393 7.107022 6.391027 6.295892 26 C 4.713034 11.108398 8.466111 7.352655 7.231979 27 C 6.094053 12.291660 9.476605 8.692625 8.561777 28 C 6.802986 12.483774 9.328781 9.180180 9.059131 29 C 6.343929 11.511427 8.116251 8.434651 8.336280 30 C 5.031444 10.242453 6.917338 7.047668 6.965225 31 C 8.230327 13.800031 10.571239 10.606961 10.477931 32 H 8.309281 5.341866 5.334650 5.606498 6.148097 33 H 5.009089 5.701396 5.559557 2.699806 3.412467 34 H 4.882030 2.565005 4.541684 2.439722 2.087235 35 H 8.240676 2.611838 4.557452 6.130007 5.893687 36 H 3.785070 6.165337 2.224991 3.385951 3.619636 37 H 2.443730 9.418616 7.724995 5.260597 5.123261 38 H 4.423992 11.158275 8.854976 7.203629 7.078165 39 H 6.782205 13.165179 10.503873 9.481539 9.339116 40 H 7.177337 11.849391 8.242454 9.059921 8.970670 41 H 4.978954 9.540527 5.974361 6.607039 6.552095 42 H 4.903373 6.202029 2.365120 3.311188 4.076340 43 H 3.866478 6.657975 3.927291 2.517391 3.458143 6 7 8 9 10 6 N 0.000000 7 N 2.273969 0.000000 8 N 2.198144 1.363693 0.000000 9 N 8.008488 6.933077 6.046689 0.000000 10 N 15.597862 14.365982 13.563839 7.625652 0.000000 11 C 1.366319 1.323641 2.090139 8.000195 15.529131 12 C 1.320457 2.222209 1.356306 6.814166 14.373289 13 C 3.604690 2.439314 1.444437 4.684325 12.138728 14 C 4.305024 3.384557 2.484960 3.791217 11.405141 15 C 4.318434 3.219417 2.890409 4.718750 12.154097 16 C 4.166465 3.705752 3.444427 5.692890 13.072403 17 C 4.777905 4.266491 4.400122 6.776729 13.928872 18 C 5.502802 4.471233 4.898333 7.031638 13.919400 19 C 5.551888 4.019342 4.466898 6.263526 13.081194 20 C 5.017262 3.374660 3.512208 5.118085 12.207810 21 C 5.749650 4.598533 3.783829 2.387763 9.955714 22 C 6.734973 5.838212 4.860120 1.341053 8.927388 23 C 8.498797 7.997251 6.843631 2.313686 7.791900 24 C 8.888346 8.031464 7.024125 1.350568 6.881027 25 C 10.312471 9.333329 8.386674 2.445191 5.405832 26 C 11.324769 10.505369 9.476298 3.731032 4.842445 27 C 12.643962 11.724184 10.744142 4.873892 3.516612 28 C 13.046673 11.907334 11.049454 5.078819 2.596193 29 C 12.183424 10.890696 10.134381 4.225564 3.520553 30 C 10.810827 9.570862 8.782467 2.837714 4.845783 31 C 14.452679 13.257712 12.432949 6.479562 1.163298 32 H 2.155990 2.101325 3.132584 8.938034 16.426195 33 H 2.151771 3.247472 2.139580 6.614871 14.090788 34 H 3.975215 4.081966 3.564740 5.887587 13.299400 35 H 6.305845 5.356025 5.899807 7.969853 14.626064 36 H 6.256932 4.753390 4.203927 2.561454 9.741362 37 H 9.231186 8.901941 7.694221 3.348711 7.725853 38 H 11.179686 10.568984 9.449536 4.089863 5.641290 39 H 13.448682 12.630579 11.601070 5.838368 3.494935 40 H 12.674104 11.231987 10.585418 4.862062 3.501112 41 H 10.205528 8.822374 8.141652 2.468994 5.665084 42 H 4.222892 2.500121 2.053860 4.772737 11.985901 43 H 4.024769 3.253001 2.086918 4.580310 11.869787 11 12 13 14 15 11 C 0.000000 12 C 2.095662 0.000000 13 C 3.473883 2.532559 0.000000 14 C 4.290262 3.243107 1.556141 0.000000 15 C 4.027144 3.650213 2.551566 1.574793 0.000000 16 C 4.084080 3.742985 3.552670 2.578163 1.399958 17 C 4.478951 4.692464 4.688869 3.855425 2.409664 18 C 4.867823 5.476432 5.081540 4.388359 2.814514 19 C 4.757152 5.348794 4.392582 3.841397 2.391508 20 C 4.350081 4.532752 3.147893 2.587725 1.398074 21 C 5.649296 4.647003 2.516477 1.479869 2.468659 22 C 6.820144 5.531012 3.571768 2.578697 3.683691 23 C 8.849289 7.221325 5.640294 4.771666 5.949845 24 C 9.030355 7.638389 5.690895 4.818022 5.853871 25 C 10.389702 9.067581 7.011150 6.184245 7.125371 26 C 11.511320 10.047858 8.128407 7.330478 8.350825 27 C 12.774264 11.372915 9.366831 8.588688 9.544135 28 C 13.033223 11.813393 9.637520 8.869548 9.687712 29 C 12.058273 10.996655 8.719077 7.952079 8.657203 30 C 10.715145 9.622238 7.376557 6.577057 7.325801 31 C 14.406284 13.224445 11.012458 10.265175 11.041512 32 H 1.080996 3.137793 4.461111 5.242592 4.770272 33 H 3.155967 1.079677 2.862673 3.351733 4.053639 34 H 4.248978 3.493303 3.772984 2.796442 2.175727 35 H 5.628863 6.419713 6.151607 5.471863 3.897197 36 H 5.925731 5.262828 2.943503 2.194682 2.694888 37 H 9.687279 7.949407 6.552125 5.722380 6.916891 38 H 11.492889 9.885881 8.164744 7.383019 8.498764 39 H 13.647321 12.161799 10.243911 9.480362 10.482822 40 H 12.440704 11.533439 9.176148 8.439894 9.016228 41 H 10.001901 9.072234 6.747752 5.956718 6.574077 42 H 3.754497 3.352576 1.087774 2.178931 2.836151 43 H 4.141940 2.809716 1.093234 2.157927 3.487533 16 17 18 19 20 16 C 0.000000 17 C 1.390928 0.000000 18 C 2.438624 1.402296 0.000000 19 C 2.754661 2.365435 1.374084 0.000000 20 C 2.408341 2.756452 2.408564 1.364474 0.000000 21 C 3.605466 4.759755 5.067658 4.310508 3.027164 22 C 4.599204 5.801175 6.227195 5.566643 4.348262 23 C 6.598919 7.833910 8.435771 7.920214 6.756341 24 C 6.691248 7.825181 8.202775 7.527849 6.392371 25 C 7.999008 9.051313 9.310385 8.572881 7.502757 26 C 9.144490 10.236358 10.585235 9.906794 8.825967 27 C 10.369616 11.403097 11.662648 10.940391 9.908703 28 C 10.594387 11.527093 11.619584 10.812705 9.857803 29 C 9.627630 10.493235 10.474627 9.607574 8.695268 30 C 8.297751 9.216812 9.266237 8.418925 7.444726 31 C 11.955790 12.843254 12.874855 12.048237 11.141179 32 H 4.725858 4.831188 5.051968 5.034446 4.886954 33 H 4.080272 5.183017 6.121990 6.040901 5.134371 34 H 1.082030 2.131085 3.403422 3.834746 3.403332 35 H 3.408202 2.153706 1.087671 2.175870 3.406372 36 H 3.985490 4.923734 4.925395 3.945838 2.712527 37 H 7.466576 8.709510 9.387912 8.937376 7.788118 38 H 9.201079 10.359741 10.842811 10.246135 9.127448 39 H 11.262030 12.321683 12.639776 11.954090 10.910401 40 H 10.027214 10.794498 10.637754 9.714766 8.890680 41 H 7.608764 8.456496 8.395807 7.486468 6.552508 42 H 4.043520 4.996412 5.089642 4.158057 2.922713 43 H 4.413056 5.643553 6.129535 5.455712 4.174753 21 22 23 24 25 21 C 0.000000 22 C 1.387436 0.000000 23 C 3.825644 2.452915 0.000000 24 C 3.552203 2.241053 1.397180 0.000000 25 C 4.825297 3.620053 2.554496 1.475424 0.000000 26 C 6.053498 4.756698 3.030369 2.517004 1.404990 27 C 7.250177 6.013594 4.417485 3.789560 2.429579 28 C 7.442568 6.357403 5.234547 4.284859 2.809642 29 C 6.485475 5.560892 4.977471 3.769087 2.428611 30 C 5.117849 4.173191 3.798623 2.487583 1.405601 31 C 8.823595 7.773631 6.642340 5.717736 4.242535 32 H 6.567096 7.791240 9.881121 10.013569 11.350696 33 H 4.664545 5.302368 6.680954 7.273847 8.728052 34 H 3.921463 4.694697 6.406065 6.722271 8.096306 35 H 6.102759 7.229338 9.398228 9.132230 10.183563 36 H 1.083185 2.089278 4.485507 3.888568 4.938347 37 H 4.873366 3.515993 1.080531 2.229511 2.937784 38 H 6.241597 4.876220 2.726096 2.752109 2.167753 39 H 8.188720 6.906023 5.073938 4.666038 3.413183 40 H 6.960892 6.198160 5.922252 4.637114 3.412366 41 H 4.478556 3.773938 4.068319 2.673877 2.149378 42 H 2.707492 3.879149 6.089493 5.901371 7.093700 43 H 2.804898 3.491111 5.211533 5.400784 6.723110 26 27 28 29 30 26 C 0.000000 27 C 1.388469 0.000000 28 C 2.418070 1.404916 0.000000 29 C 2.792714 2.429392 1.405084 0.000000 30 C 2.419377 2.794854 2.419309 1.388303 0.000000 31 C 3.727742 2.458402 1.432895 2.461215 3.730270 32 H 12.505374 13.749898 13.956850 12.936515 11.609403 33 H 9.596747 10.952539 11.510016 10.801824 9.425620 34 H 9.131391 10.412285 10.775415 9.918897 8.567378 35 H 11.459796 12.494504 12.396434 11.230269 10.072911 36 H 6.272733 7.342227 7.329572 6.226822 4.927723 37 H 2.893160 4.229414 5.280530 5.308803 4.316280 38 H 1.084736 2.132351 3.393106 3.877312 3.409751 39 H 2.151183 1.084463 2.158545 3.411008 3.879299 40 H 3.877265 3.410797 2.158333 1.084567 2.150494 41 H 3.397372 3.878298 3.405029 2.150293 1.083515 42 H 8.291014 9.442980 9.566588 8.551818 7.265011 43 H 7.724213 8.982211 9.361034 8.556975 7.228124 31 32 33 34 35 31 C 0.000000 32 H 15.314433 0.000000 33 H 12.933605 4.169809 0.000000 34 H 12.164664 4.971766 3.586623 0.000000 35 H 13.610830 5.645179 7.088419 4.277209 0.000000 36 H 8.647365 6.744954 5.452452 4.538533 5.904924 37 H 6.616073 10.735873 7.304725 7.169082 10.338756 38 H 4.588884 12.519722 9.330299 9.061718 11.747381 39 H 2.676534 14.643253 11.676538 11.238863 13.476142 40 H 2.680352 13.266135 11.426106 10.418274 11.333771 41 H 4.608651 10.849100 8.985332 7.989698 9.184382 42 H 10.891660 4.597452 3.852108 4.497512 6.120676 43 H 10.740451 5.170419 2.807401 4.442323 7.206982 36 37 38 39 40 36 H 0.000000 37 H 5.563696 0.000000 38 H 6.632118 2.225855 0.000000 39 H 8.345519 4.675669 2.456655 0.000000 40 H 6.545236 6.333232 4.961824 4.304815 0.000000 41 H 4.112464 4.796176 4.302418 4.962754 2.484362 42 H 2.719631 7.062148 8.454870 10.370419 8.896892 43 H 3.385980 6.037950 7.669415 9.797049 9.099047 41 42 43 41 H 0.000000 42 H 6.537110 0.000000 43 H 6.726924 1.787758 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): 0.3320045 0.0572655 0.0543611 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 2799.2389107474 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2799.1905817274 Hartrees. 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 Initial guess from the checkpoint file: "/tmp/Gau-27449.chk" B after Tr= -0.002518 0.001201 -0.000644 Rot= 1.000000 -0.000012 0.000008 0.000096 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1754.77272825 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000011773 -0.000010437 -0.000000239 2 9 -0.000010577 -0.000013093 -0.000004676 3 9 -0.000015093 0.000007310 -0.000019434 4 8 -0.000054656 -0.000016739 -0.000059642 5 1 0.000085249 0.000019135 -0.000007410 6 7 0.000042131 -0.000011162 -0.000029691 7 7 0.000010330 0.000014178 0.000028561 8 7 -0.000103517 -0.000053276 -0.000104104 9 7 -0.000001220 0.000014019 0.000057644 10 7 0.000000616 -0.000039240 0.000010397 11 6 -0.000021473 0.000016387 -0.000020867 12 6 0.000043448 0.000016292 0.000078132 13 6 0.000085249 0.000020798 0.000058726 14 6 -0.000067360 0.000053277 -0.000061972 15 6 0.000077111 -0.000057032 0.000070554 16 6 -0.000012482 0.000006053 0.000007279 17 6 0.000020167 0.000001992 0.000020617 18 6 0.000002054 0.000010295 -0.000020785 19 6 -0.000007803 0.000007298 0.000013500 20 6 0.000013891 0.000005720 -0.000008467 21 6 -0.000059494 0.000004027 0.000099766 22 6 0.000043687 -0.000013480 -0.000083462 23 6 0.000002777 -0.000028973 -0.000002559 24 6 0.000000099 0.000040803 -0.000002981 25 6 -0.000003209 -0.000006557 -0.000004656 26 6 0.000011395 -0.000018710 -0.000002328 27 6 -0.000002783 -0.000003538 0.000003660 28 6 0.000004329 -0.000050306 0.000008367 29 6 -0.000005002 0.000020418 0.000011604 30 6 -0.000012373 -0.000002329 -0.000008660 31 6 -0.000001237 0.000083327 -0.000029547 32 1 -0.000000980 -0.000002796 0.000007496 33 1 -0.000049793 0.000014658 0.000018583 34 1 0.000003888 -0.000003969 0.000007566 35 1 0.000005113 -0.000006786 0.000004649 36 1 -0.000001882 -0.000013204 -0.000014946 37 1 -0.000007934 0.000009700 0.000001272 38 1 0.000009189 0.000011171 0.000000873 39 1 0.000000856 0.000005264 -0.000004927 40 1 -0.000000128 -0.000007422 0.000001100 41 1 0.000001225 -0.000002125 0.000004425 42 1 0.000002264 -0.000025554 -0.000016633 43 1 -0.000014298 0.000004605 -0.000006783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104104 RMS 0.000032908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110076 RMS 0.000021241 Search for a local minimum. Step number 10 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 DE= -4.99D-07 DEPred=-9.54D-07 R= 5.23D-01 Trust test= 5.23D-01 RLast= 9.61D-03 DXMaxT set to 7.11D-02 ITU= 0 1 -1 1 0 1 -1 -1 0 0 Eigenvalues --- 0.00259 0.00453 0.00980 0.01001 0.01072 Eigenvalues --- 0.01100 0.01419 0.01476 0.01501 0.01528 Eigenvalues --- 0.01652 0.01731 0.01758 0.01897 0.01957 Eigenvalues --- 0.02012 0.02021 0.02083 0.02088 0.02112 Eigenvalues --- 0.02124 0.02130 0.02131 0.02155 0.02161 Eigenvalues --- 0.02166 0.02182 0.02195 0.02232 0.02255 Eigenvalues --- 0.02408 0.02420 0.02458 0.02636 0.03313 Eigenvalues --- 0.03815 0.05082 0.05645 0.06954 0.07108 Eigenvalues --- 0.07793 0.08789 0.09475 0.12775 0.15723 Eigenvalues --- 0.15950 0.15985 0.15998 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16016 0.16098 0.16156 Eigenvalues --- 0.16803 0.20729 0.22035 0.22960 0.23139 Eigenvalues --- 0.23289 0.23390 0.23569 0.23781 0.23914 Eigenvalues --- 0.24047 0.24397 0.24743 0.24893 0.24956 Eigenvalues --- 0.24978 0.25004 0.25020 0.25059 0.25761 Eigenvalues --- 0.26183 0.27196 0.30811 0.31596 0.33862 Eigenvalues --- 0.34361 0.34987 0.35000 0.35173 0.35287 Eigenvalues --- 0.35359 0.35392 0.35429 0.35535 0.35692 Eigenvalues --- 0.35814 0.35884 0.35949 0.36525 0.38684 Eigenvalues --- 0.39919 0.40546 0.41146 0.41870 0.42262 Eigenvalues --- 0.43524 0.44124 0.44158 0.44767 0.44801 Eigenvalues --- 0.46043 0.46082 0.46336 0.47574 0.48692 Eigenvalues --- 0.48944 0.49704 0.49894 0.51179 0.52282 Eigenvalues --- 0.52833 0.53074 0.54190 0.55252 0.55541 Eigenvalues --- 0.57658 0.61049 1.25600 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-7.78401093D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.29159 0.31022 -0.25406 -0.59147 0.13671 RFO-DIIS coefs: 0.09680 0.01020 Iteration 1 RMS(Cart)= 0.00349968 RMS(Int)= 0.00000320 Iteration 2 RMS(Cart)= 0.00000539 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.39860 0.00001 0.00000 0.00000 0.00000 3.39860 R2 3.23316 0.00000 0.00004 -0.00003 0.00001 3.23317 R3 2.54823 0.00002 0.00002 0.00001 0.00004 2.54826 R4 2.58687 -0.00002 0.00004 -0.00005 -0.00001 2.58686 R5 1.83032 -0.00009 -0.00003 -0.00008 -0.00011 1.83021 R6 2.69161 -0.00000 0.00017 -0.00012 0.00006 2.69167 R7 2.58197 0.00002 0.00006 0.00004 0.00010 2.58207 R8 2.49530 0.00004 -0.00007 0.00006 -0.00001 2.49530 R9 2.57701 -0.00001 0.00021 -0.00010 0.00010 2.57711 R10 2.50132 0.00001 -0.00009 0.00004 -0.00005 2.50127 R11 2.56305 -0.00007 0.00002 -0.00011 -0.00009 2.56296 R12 2.72959 0.00000 -0.00003 0.00004 0.00001 2.72961 R13 2.53422 0.00005 0.00003 0.00006 0.00009 2.53432 R14 2.55220 -0.00002 0.00002 -0.00007 -0.00005 2.55216 R15 2.19832 -0.00000 -0.00000 0.00000 -0.00000 2.19831 R16 2.04279 -0.00001 -0.00001 -0.00000 -0.00001 2.04277 R17 2.04029 0.00000 -0.00002 0.00002 0.00000 2.04030 R18 2.94068 -0.00001 -0.00012 0.00006 -0.00006 2.94062 R19 2.05559 -0.00003 0.00003 -0.00008 -0.00005 2.05555 R20 2.06591 -0.00001 -0.00001 0.00001 -0.00000 2.06591 R21 2.97593 -0.00011 -0.00004 -0.00050 -0.00055 2.97538 R22 2.79655 0.00005 0.00020 -0.00004 0.00016 2.79671 R23 2.64554 -0.00002 0.00002 -0.00004 -0.00002 2.64552 R24 2.64198 0.00002 0.00006 -0.00006 0.00000 2.64198 R25 2.62847 -0.00002 0.00004 -0.00004 -0.00000 2.62847 R26 2.04474 0.00000 -0.00008 0.00007 -0.00000 2.04474 R27 2.64996 0.00000 -0.00013 0.00009 -0.00004 2.64991 R28 2.59664 0.00000 0.00006 -0.00001 0.00004 2.59669 R29 2.05540 -0.00001 -0.00003 0.00000 -0.00002 2.05538 R30 2.57848 0.00000 0.00002 -0.00001 0.00002 2.57850 R31 2.62187 -0.00004 0.00002 -0.00013 -0.00011 2.62176 R32 2.04692 -0.00001 -0.00003 0.00002 -0.00002 2.04691 R33 2.64029 0.00002 -0.00000 0.00005 0.00005 2.64033 R34 2.04191 -0.00001 -0.00001 0.00000 -0.00001 2.04190 R35 2.78815 -0.00001 -0.00002 -0.00001 -0.00004 2.78811 R36 2.65505 0.00000 -0.00000 0.00001 0.00001 2.65505 R37 2.65620 0.00000 -0.00001 0.00000 -0.00001 2.65619 R38 2.62383 0.00000 -0.00001 0.00002 0.00001 2.62383 R39 2.04985 -0.00001 -0.00002 -0.00000 -0.00002 2.04984 R40 2.65491 0.00000 -0.00000 0.00001 0.00000 2.65491 R41 2.04934 -0.00001 -0.00001 -0.00000 -0.00001 2.04933 R42 2.65522 -0.00001 0.00001 -0.00001 -0.00000 2.65522 R43 2.70778 -0.00000 -0.00003 0.00002 -0.00001 2.70777 R44 2.62351 0.00000 -0.00002 0.00002 0.00001 2.62352 R45 2.04953 -0.00001 -0.00001 -0.00000 -0.00001 2.04952 R46 2.04755 -0.00000 -0.00001 0.00000 -0.00001 2.04754 A1 1.54725 -0.00000 0.00003 -0.00007 -0.00004 1.54721 A2 1.89488 -0.00001 0.00002 -0.00016 -0.00015 1.89473 A3 1.78907 -0.00001 -0.00006 0.00004 -0.00002 1.78905 A4 1.78205 -0.00002 0.00008 -0.00017 -0.00010 1.78196 A5 1.91233 0.00004 -0.00020 0.00029 0.00009 1.91242 A6 2.10452 0.00002 -0.00001 0.00000 -0.00000 2.10452 A7 2.25875 -0.00006 0.00023 -0.00022 0.00001 2.25876 A8 1.96758 -0.00001 0.00003 -0.00009 -0.00006 1.96751 A9 2.01430 -0.00000 0.00001 0.00004 0.00005 2.01435 A10 2.14840 0.00000 -0.00005 0.00002 -0.00003 2.14836 A11 2.12047 0.00000 0.00004 -0.00005 -0.00001 2.12046 A12 1.92688 -0.00000 0.00017 -0.00019 -0.00002 1.92686 A13 2.21869 0.00003 -0.00027 0.00032 0.00006 2.21875 A14 2.13759 -0.00003 0.00009 -0.00013 -0.00004 2.13755 A15 1.95070 -0.00010 0.00024 -0.00040 -0.00015 1.95054 A16 1.87748 0.00003 0.00007 -0.00012 -0.00005 1.87743 A17 1.91767 0.00002 -0.00012 0.00018 0.00006 1.91774 A18 1.91516 0.00004 0.00020 -0.00005 0.00014 1.91530 A19 1.88140 0.00001 -0.00011 0.00015 0.00004 1.88144 A20 1.92175 -0.00001 -0.00029 0.00025 -0.00005 1.92170 A21 1.82620 -0.00004 0.00015 -0.00033 -0.00018 1.82602 A22 1.94331 -0.00002 0.00004 -0.00016 -0.00011 1.94319 A23 1.95420 0.00002 -0.00020 0.00012 -0.00008 1.95412 A24 1.90527 0.00000 0.00028 -0.00025 0.00003 1.90530 A25 1.95377 0.00003 -0.00070 0.00056 -0.00013 1.95363 A26 1.88134 0.00001 0.00041 0.00005 0.00046 1.88180 A27 2.09503 -0.00007 -0.00001 -0.00006 -0.00007 2.09496 A28 2.11022 0.00008 0.00020 -0.00004 0.00016 2.11038 A29 2.07339 -0.00001 -0.00017 0.00011 -0.00006 2.07333 A30 2.08395 0.00001 0.00011 -0.00006 0.00005 2.08401 A31 2.12840 -0.00001 -0.00017 0.00003 -0.00014 2.12826 A32 2.06813 0.00000 0.00004 0.00004 0.00008 2.06821 A33 2.07014 -0.00001 -0.00001 -0.00004 -0.00005 2.07009 A34 2.08857 0.00000 0.00001 0.00001 0.00001 2.08858 A35 2.12283 0.00000 0.00002 0.00002 0.00004 2.12287 A36 2.03947 -0.00001 -0.00006 -0.00000 -0.00006 2.03941 A37 2.08073 0.00000 0.00011 -0.00004 0.00007 2.08079 A38 2.16090 0.00000 -0.00004 0.00003 -0.00002 2.16088 A39 2.14962 -0.00000 0.00003 0.00000 0.00004 2.14965 A40 2.07037 0.00003 0.00011 -0.00007 0.00004 2.07041 A41 2.11829 -0.00002 -0.00015 0.00010 -0.00004 2.11824 A42 2.09296 -0.00000 0.00005 -0.00003 0.00002 2.09298 A43 2.23603 -0.00001 -0.00000 -0.00025 -0.00026 2.23578 A44 2.04128 -0.00001 0.00009 0.00001 0.00009 2.04138 A45 2.00586 0.00002 -0.00009 0.00025 0.00016 2.00602 A46 1.95885 -0.00000 -0.00004 0.00009 0.00005 1.95891 A47 2.19209 0.00001 0.00013 -0.00017 -0.00004 2.19204 A48 2.13122 -0.00001 -0.00008 0.00007 -0.00002 2.13120 A49 1.94913 0.00000 -0.00003 0.00005 0.00002 1.94916 A50 2.10327 0.00001 -0.00001 0.00002 0.00002 2.10329 A51 2.23072 -0.00001 0.00003 -0.00007 -0.00004 2.23068 A52 2.00189 0.00001 0.00001 0.00001 0.00002 2.00191 A53 2.09017 0.00001 0.00002 0.00001 0.00004 2.09021 A54 2.19107 -0.00002 -0.00003 -0.00003 -0.00006 2.19101 A55 2.12573 -0.00001 -0.00006 0.00002 -0.00005 2.12569 A56 2.08374 0.00000 0.00003 -0.00002 0.00002 2.08376 A57 2.07371 0.00001 0.00003 0.00000 0.00003 2.07374 A58 2.10933 -0.00001 -0.00001 -0.00001 -0.00002 2.10931 A59 2.10369 0.00000 -0.00003 0.00000 -0.00003 2.10366 A60 2.07014 0.00001 0.00004 0.00001 0.00005 2.07019 A61 2.09284 -0.00000 -0.00001 -0.00000 -0.00001 2.09283 A62 2.10129 0.00000 -0.00001 0.00002 0.00001 2.10130 A63 2.08906 0.00000 0.00002 -0.00002 -0.00000 2.08906 A64 2.08852 0.00001 0.00001 0.00002 0.00002 2.08854 A65 2.09545 0.00002 0.00001 0.00000 0.00001 2.09546 A66 2.09922 -0.00003 -0.00002 -0.00002 -0.00004 2.09918 A67 2.09461 -0.00001 0.00001 -0.00002 -0.00001 2.09460 A68 2.08832 0.00000 0.00001 -0.00001 -0.00000 2.08832 A69 2.10025 0.00001 -0.00001 0.00003 0.00001 2.10026 A70 2.10736 0.00000 -0.00002 0.00001 -0.00002 2.10734 A71 2.07446 0.00000 0.00004 -0.00002 0.00002 2.07448 A72 2.10137 -0.00000 -0.00002 0.00002 -0.00000 2.10137 A73 3.14105 -0.00009 -0.00083 -0.00039 -0.00123 3.13983 A74 3.14131 -0.00000 0.00003 -0.00023 -0.00020 3.14111 D1 -0.00470 -0.00001 -0.00047 0.00076 0.00028 -0.00441 D2 3.08889 -0.00001 -0.00036 0.00052 0.00015 3.08904 D3 -0.00249 0.00000 0.00047 -0.00087 -0.00040 -0.00290 D4 3.12845 -0.00000 -0.00015 -0.00041 -0.00056 3.12789 D5 -2.93940 0.00002 -0.00132 0.00057 -0.00075 -2.94015 D6 -0.88352 -0.00001 -0.00088 0.00001 -0.00088 -0.88439 D7 1.22407 0.00000 -0.00046 0.00003 -0.00043 1.22365 D8 0.00307 0.00001 0.00026 -0.00044 -0.00018 0.00289 D9 3.13832 0.00000 0.00014 -0.00020 -0.00006 3.13826 D10 -0.01192 -0.00001 -0.00011 0.00020 0.00009 -0.01183 D11 3.12223 -0.00002 -0.00014 -0.00033 -0.00046 3.12177 D12 -0.01382 -0.00000 0.00020 -0.00031 -0.00011 -0.01393 D13 -3.03534 -0.00001 -0.00010 -0.00083 -0.00092 -3.03627 D14 0.00670 -0.00001 -0.00029 0.00047 0.00018 0.00688 D15 -3.12866 0.00000 -0.00017 0.00024 0.00007 -3.12859 D16 0.01706 0.00001 -0.00005 0.00007 0.00001 0.01708 D17 -3.11750 0.00002 -0.00003 0.00057 0.00054 -3.11696 D18 3.02478 0.00002 0.00025 0.00066 0.00092 3.02569 D19 -0.10979 0.00004 0.00027 0.00117 0.00144 -0.10835 D20 1.75323 0.00003 0.00091 0.00009 0.00100 1.75423 D21 -0.35014 0.00001 0.00048 0.00047 0.00095 -0.34919 D22 -2.44214 -0.00000 0.00086 0.00014 0.00099 -2.44115 D23 -1.24174 0.00001 0.00059 -0.00058 0.00001 -1.24174 D24 2.93807 -0.00000 0.00015 -0.00020 -0.00005 2.93803 D25 0.84607 -0.00002 0.00053 -0.00053 -0.00000 0.84607 D26 0.01088 0.00000 0.00035 -0.00042 -0.00008 0.01080 D27 -3.08463 0.00000 0.00023 -0.00019 0.00005 -3.08458 D28 -0.01316 -0.00000 0.00002 -0.00026 -0.00024 -0.01341 D29 3.13948 0.00000 -0.00000 0.00017 0.00017 3.13965 D30 1.17613 -0.00004 -0.00095 -0.00048 -0.00144 1.17469 D31 -0.90558 0.00001 -0.00122 0.00000 -0.00122 -0.90680 D32 -2.98706 -0.00002 -0.00149 -0.00024 -0.00173 -2.98879 D33 -3.02583 -0.00003 -0.00058 -0.00092 -0.00150 -3.02733 D34 1.17565 0.00001 -0.00085 -0.00043 -0.00128 1.17437 D35 -0.90583 -0.00002 -0.00111 -0.00068 -0.00179 -0.90762 D36 -0.93292 -0.00001 -0.00088 -0.00056 -0.00145 -0.93436 D37 -3.01462 0.00003 -0.00115 -0.00008 -0.00123 -3.01585 D38 1.18708 0.00000 -0.00142 -0.00032 -0.00174 1.18534 D39 -0.08480 0.00004 -0.00018 0.00061 0.00044 -0.08436 D40 -3.12281 0.00004 -0.00038 0.00048 0.00010 -3.12271 D41 1.92270 -0.00002 0.00020 -0.00003 0.00017 1.92287 D42 -1.11531 -0.00002 -0.00000 -0.00016 -0.00017 -1.11548 D43 -2.23461 0.00002 -0.00024 0.00054 0.00030 -2.23431 D44 1.01056 0.00002 -0.00044 0.00040 -0.00003 1.01053 D45 0.16107 0.00000 0.00196 -0.00004 0.00192 0.16298 D46 -2.98387 -0.00000 0.00142 -0.00031 0.00111 -2.98276 D47 -1.88344 0.00002 0.00236 -0.00007 0.00229 -1.88115 D48 1.25481 0.00002 0.00183 -0.00034 0.00148 1.25630 D49 2.30422 0.00000 0.00217 -0.00013 0.00204 2.30625 D50 -0.84072 -0.00001 0.00163 -0.00040 0.00123 -0.83949 D51 -3.06455 0.00000 -0.00049 0.00029 -0.00019 -3.06474 D52 -0.00312 0.00000 -0.00067 0.00045 -0.00022 -0.00334 D53 -0.02437 0.00000 -0.00027 0.00042 0.00015 -0.02422 D54 3.03707 0.00000 -0.00045 0.00058 0.00013 3.03719 D55 0.02797 -0.00000 0.00037 -0.00046 -0.00009 0.02788 D56 3.11024 -0.00001 0.00064 -0.00039 0.00025 3.11049 D57 -3.01131 0.00000 0.00017 -0.00058 -0.00042 -3.01172 D58 0.07097 -0.00000 0.00043 -0.00052 -0.00008 0.07089 D59 -3.13492 0.00000 -0.00021 0.00023 0.00001 -3.13491 D60 -0.05525 -0.00000 0.00010 -0.00000 0.00009 -0.05516 D61 0.08407 0.00000 -0.00003 0.00007 0.00004 0.08411 D62 -3.11945 -0.00000 0.00028 -0.00016 0.00012 -3.11933 D63 -3.11838 -0.00001 0.00023 -0.00054 -0.00031 -3.11869 D64 0.09001 -0.00000 0.00015 -0.00031 -0.00016 0.08986 D65 0.08578 -0.00000 -0.00008 -0.00031 -0.00039 0.08539 D66 -2.98902 0.00000 -0.00016 -0.00007 -0.00024 -2.98925 D67 -0.03823 0.00001 0.00025 0.00021 0.00047 -0.03777 D68 3.03319 0.00000 0.00034 -0.00004 0.00031 3.03349 D69 3.04102 -0.00001 -0.00016 0.00026 0.00011 3.04113 D70 -0.03959 -0.00000 -0.00044 0.00020 -0.00024 -0.03983 D71 0.06377 -0.00001 -0.00094 -0.00011 -0.00105 0.06272 D72 -3.13029 -0.00001 -0.00082 -0.00037 -0.00119 -3.13148 D73 -3.07454 -0.00000 -0.00042 0.00016 -0.00026 -3.07479 D74 0.01459 -0.00000 -0.00029 -0.00010 -0.00039 0.01419 D75 0.00938 -0.00000 -0.00039 0.00085 0.00046 0.00984 D76 3.13918 -0.00000 -0.00037 0.00039 0.00003 3.13921 D77 -3.12061 0.00001 0.00029 0.00035 0.00064 -3.11997 D78 0.00920 0.00000 0.00031 -0.00011 0.00020 0.00940 D79 -3.05935 0.00002 0.00224 0.00086 0.00310 -3.05625 D80 0.08152 0.00002 0.00221 0.00089 0.00310 0.08462 D81 0.09458 0.00002 0.00222 0.00134 0.00356 0.09814 D82 -3.04773 0.00002 0.00218 0.00137 0.00355 -3.04418 D83 -3.13815 0.00000 0.00007 0.00008 0.00015 -3.13800 D84 0.01176 0.00001 0.00027 0.00018 0.00045 0.01221 D85 0.00416 0.00000 0.00011 0.00005 0.00016 0.00431 D86 -3.12912 0.00001 0.00031 0.00015 0.00045 -3.12867 D87 3.13842 -0.00000 -0.00006 -0.00008 -0.00015 3.13827 D88 -0.00259 -0.00000 -0.00006 -0.00008 -0.00014 -0.00274 D89 -0.00387 -0.00000 -0.00010 -0.00006 -0.00015 -0.00402 D90 3.13830 -0.00000 -0.00010 -0.00005 -0.00015 3.13815 D91 -0.00148 -0.00000 -0.00004 -0.00001 -0.00005 -0.00153 D92 -3.14019 0.00000 0.00004 0.00001 0.00005 -3.14014 D93 3.13196 -0.00000 -0.00024 -0.00011 -0.00034 3.13162 D94 -0.00675 -0.00000 -0.00016 -0.00009 -0.00024 -0.00700 D95 -0.00155 -0.00000 -0.00004 -0.00002 -0.00006 -0.00161 D96 3.14158 -0.00000 -0.00000 -0.00001 -0.00001 3.14156 D97 3.13718 -0.00000 -0.00012 -0.00004 -0.00016 3.13702 D98 -0.00288 -0.00000 -0.00008 -0.00003 -0.00011 -0.00299 D99 0.00183 0.00000 0.00005 0.00001 0.00007 0.00189 D100 -3.14041 0.00000 0.00003 0.00003 0.00005 -3.14036 D101 -3.14130 0.00000 0.00002 0.00000 0.00002 -3.14128 D102 -0.00035 -0.00000 -0.00001 0.00001 0.00000 -0.00035 D103 0.00091 0.00000 0.00002 0.00003 0.00004 0.00095 D104 -3.14127 0.00000 0.00002 0.00002 0.00004 -3.14123 D105 -3.14003 0.00000 0.00004 0.00002 0.00006 -3.13997 D106 0.00097 0.00000 0.00004 0.00001 0.00005 0.00103 Item Value Threshold Converged? Maximum Force 0.000110 0.000002 NO RMS Force 0.000021 0.000001 NO Maximum Displacement 0.017724 0.000006 NO RMS Displacement 0.003500 0.000004 NO Predicted change in Energy=-3.603566D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.217215 5.310113 7.775676 2 9 0 -0.099284 7.420058 1.226062 3 9 0 2.949166 10.162748 4.843329 4 8 0 2.667490 5.909112 5.051962 5 1 0 1.714147 5.738438 5.048166 6 7 0 4.940374 6.148810 1.564546 7 7 0 4.863384 8.190832 2.562254 8 7 0 4.707059 7.196712 3.482631 9 7 0 1.853740 7.697526 8.788946 10 7 0 -0.097514 9.187003 16.008935 11 6 0 5.003429 7.507773 1.437189 12 6 0 4.744216 5.991930 2.860891 13 6 0 4.389982 7.510439 4.856479 14 6 0 2.876121 7.314095 5.158390 15 6 0 2.029510 8.101558 4.089647 16 6 0 1.286700 7.402516 3.130781 17 6 0 0.617797 8.109089 2.136798 18 6 0 0.613858 9.511038 2.106899 19 6 0 1.386332 10.153949 3.043980 20 6 0 2.100934 9.495028 4.001570 21 6 0 2.507951 7.828564 6.496313 22 6 0 2.182134 7.102548 7.632782 23 6 0 1.784880 5.473463 9.422992 24 6 0 1.640505 6.814346 9.788192 25 6 0 1.271965 7.302524 11.130831 26 6 0 1.139086 6.430868 12.224707 27 6 0 0.787174 6.910933 13.479121 28 6 0 0.561185 8.285000 13.665285 29 6 0 0.695244 9.165325 12.578402 30 6 0 1.047166 8.675982 11.327766 31 6 0 0.197829 8.783919 14.958432 32 1 0 5.162187 8.005122 0.490628 33 1 0 4.618212 5.060923 3.392919 34 1 0 1.274012 6.321216 3.093156 35 1 0 -0.034994 10.025263 1.401515 36 1 0 2.489422 8.904407 6.620778 37 1 0 1.646536 4.599466 10.043094 38 1 0 1.317799 5.367479 12.106818 39 1 0 0.688002 6.231619 14.318611 40 1 0 0.521861 10.226180 12.722609 41 1 0 1.152608 9.349224 10.485376 42 1 0 4.667392 8.548011 5.028778 43 1 0 4.952187 6.854847 5.526765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.260543 0.000000 3 F 5.716859 5.468090 0.000000 4 O 2.824919 4.957368 4.268054 0.000000 5 H 2.806395 4.552456 4.598016 0.968508 0.000000 6 N 6.833531 5.208531 5.552209 4.169595 4.765769 7 N 6.517708 5.196881 3.571552 4.028255 4.702307 8 N 5.309314 5.314407 3.706623 2.877595 3.678993 9 N 2.618887 7.815913 4.779662 4.222045 4.225039 10 N 9.390144 14.888097 11.614865 11.766269 11.632420 11 C 7.264235 5.107831 4.782330 4.591177 5.195101 12 C 5.568278 5.307703 4.954592 3.020007 3.745631 13 C 4.252536 5.774218 3.018421 2.359966 3.215093 14 C 3.361590 4.932288 2.866953 1.424370 1.960875 15 C 4.627549 3.632674 2.379560 2.477879 2.569543 16 C 5.178712 2.355677 3.649040 2.797815 2.574535 17 C 6.495333 1.348483 4.120450 4.187996 3.911270 18 C 7.235576 2.378369 3.656014 5.085732 4.908585 19 C 6.822174 3.603614 2.383314 4.867442 4.860140 20 C 5.636569 4.104862 1.368907 3.779298 3.918793 21 C 2.839699 5.894072 2.894035 2.407467 2.663810 22 C 1.798463 6.808211 4.211201 2.884526 2.959738 23 C 1.710920 8.633016 6.657197 4.480480 4.383414 24 C 2.577892 8.758071 6.113596 4.930113 4.861157 25 C 4.015005 9.999929 7.108205 6.390754 6.296087 26 C 4.712996 11.112256 8.466880 7.352314 7.232765 27 C 6.094007 12.295628 9.477627 8.692309 8.562420 28 C 6.802932 12.486737 9.330343 9.179907 9.059197 29 C 6.343912 11.513159 8.118274 8.434451 8.335837 30 C 5.031444 10.243833 6.919249 7.047463 6.964726 31 C 8.230263 13.803129 10.572906 10.606691 10.477956 32 H 8.307097 5.344739 5.338428 5.605581 6.148007 33 H 5.003543 5.702241 5.560397 2.697622 3.410640 34 H 4.882412 2.565042 4.541653 2.438960 2.086962 35 H 8.242270 2.611897 4.557433 6.129590 5.893592 36 H 3.785081 6.165034 2.225783 3.385954 3.619050 37 H 2.443742 9.420386 7.725574 5.260125 5.123586 38 H 4.423916 11.162977 8.855182 7.203196 7.079497 39 H 6.782157 13.169929 10.504647 9.481201 9.340094 40 H 7.177331 11.850347 8.244931 9.059780 8.969864 41 H 4.978983 9.540639 5.976800 6.606907 6.551058 42 H 4.902326 6.201139 2.365177 3.311183 4.076241 43 H 3.863143 6.658293 3.927007 2.517875 3.458371 6 7 8 9 10 6 N 0.000000 7 N 2.274028 0.000000 8 N 2.198086 1.363747 0.000000 9 N 8.007358 6.933470 6.045595 0.000000 10 N 15.596516 14.367188 13.562945 7.625888 0.000000 11 C 1.366373 1.323614 2.090078 8.000305 15.529817 12 C 1.320454 2.222286 1.356260 6.812177 14.370870 13 C 3.604690 2.439367 1.444445 4.683142 12.137782 14 C 4.305199 3.384938 2.484810 3.791203 11.405465 15 C 4.320010 3.220519 2.890759 4.719910 12.156145 16 C 4.168237 3.706391 3.444562 5.694155 13.074682 17 C 4.780673 4.267634 4.400654 6.778496 13.932328 18 C 5.506130 4.473116 4.899290 7.033910 13.923996 19 C 5.555275 4.021912 4.468209 6.265550 13.085368 20 C 5.019828 3.376934 3.513323 5.119677 12.210851 21 C 5.749833 4.599579 3.783860 2.387746 9.956093 22 C 6.733572 5.838126 4.858793 1.341103 8.927580 23 C 8.495199 7.995687 6.840805 2.313701 7.791561 24 C 8.885967 8.030930 7.022112 1.350544 6.880978 25 C 10.310291 9.333161 8.384870 2.445182 5.405796 26 C 11.321147 10.503850 9.473164 3.730899 4.842091 27 C 12.640688 11.723123 10.741368 4.873811 3.516124 28 C 13.044864 11.907774 11.048035 5.078829 2.596187 29 C 12.183001 10.892486 10.134256 4.225697 3.521008 30 C 10.810372 9.572518 8.782323 2.837877 4.846109 31 C 14.451011 13.258371 12.431669 6.479572 1.163297 32 H 2.156014 2.101287 3.132531 8.938821 16.427999 33 H 2.151798 3.247529 2.139518 6.611436 14.086393 34 H 3.976001 4.081778 3.564266 5.888322 13.300795 35 H 6.309339 5.357851 5.900747 7.972441 14.631586 36 H 6.258271 4.755681 4.205009 2.561563 9.742155 37 H 9.226896 8.899943 7.691044 3.348701 7.725184 38 H 11.174660 10.566040 9.445093 4.089576 5.640779 39 H 13.444541 12.628707 11.597529 5.838238 3.494070 40 H 12.674800 11.234957 10.586347 4.862272 3.501922 41 H 10.206420 8.825394 8.142841 2.469325 5.665583 42 H 4.222746 2.499946 2.053814 4.772717 11.986513 43 H 4.024650 3.252855 2.086970 4.577369 11.866521 11 12 13 14 15 11 C 0.000000 12 C 2.095685 0.000000 13 C 3.473884 2.532533 0.000000 14 C 4.290721 3.242900 1.556109 0.000000 15 C 4.028934 3.651027 2.551329 1.574503 0.000000 16 C 4.085756 3.743930 3.552469 2.577843 1.399946 17 C 4.481606 4.694039 4.688755 3.855134 2.409690 18 C 4.871336 5.478366 5.081506 4.388165 2.814604 19 C 4.761031 5.350823 4.392631 3.841220 2.391528 20 C 4.353126 4.534289 3.147888 2.587589 1.398076 21 C 5.650226 4.646547 2.516406 1.479955 2.468901 22 C 6.819772 5.528895 3.570550 2.578563 3.684443 23 C 8.847063 7.217178 5.638162 4.771328 5.950739 24 C 9.029360 7.635240 5.689109 4.817838 5.855054 25 C 10.389064 9.064552 7.009476 6.184134 7.126753 26 C 11.509275 10.043440 8.125551 7.330090 8.352440 27 C 12.772672 11.368798 9.364272 8.588411 9.545848 28 C 13.033186 11.810625 9.636114 8.869546 9.689297 29 C 12.059625 10.995209 8.718820 7.952349 8.658569 30 C 10.716354 9.620826 7.376345 6.577311 7.327028 31 C 14.406470 13.221776 11.011147 10.265207 11.043151 32 H 1.080989 3.137800 4.461128 5.243245 4.772410 33 H 3.156001 1.079678 2.862556 3.350903 4.053674 34 H 4.249552 3.493521 3.772641 2.796024 2.175635 35 H 5.632472 6.421714 6.151547 5.471666 3.897290 36 H 5.927935 5.263399 2.944151 2.194814 2.694942 37 H 9.684450 7.944723 6.549903 5.722012 6.917720 38 H 11.489374 9.880155 8.160760 7.382299 8.500398 39 H 13.644871 12.156877 10.240702 9.479940 10.484656 40 H 12.443267 11.533024 9.176797 8.440390 9.017486 41 H 10.004471 9.072146 6.748792 5.957267 6.575027 42 H 3.754268 3.352490 1.087750 2.178990 2.835438 43 H 4.141687 2.809763 1.093234 2.157929 3.487354 16 17 18 19 20 16 C 0.000000 17 C 1.390927 0.000000 18 C 2.438630 1.402274 0.000000 19 C 2.754604 2.365392 1.374108 0.000000 20 C 2.408289 2.756428 2.408616 1.364482 0.000000 21 C 3.605520 4.759910 5.068063 4.310922 3.027624 22 C 4.599978 5.802250 6.228619 5.567895 4.349282 23 C 6.600103 7.835638 8.437922 7.921969 6.757566 24 C 6.692701 7.827267 8.205390 7.530070 6.393985 25 C 8.000689 9.053790 9.313539 8.575598 7.504708 26 C 9.146878 10.239827 10.589304 9.910006 8.828035 27 C 10.372045 11.406689 11.666963 10.943871 9.910978 28 C 10.596270 11.529968 11.623349 10.816005 9.860141 29 C 9.628855 10.495176 10.477524 9.610421 8.697512 30 C 8.298775 9.218439 9.268737 8.421434 7.446773 31 C 11.957728 12.846248 12.878808 12.051710 11.143623 32 H 4.727889 4.834476 5.056423 5.039260 4.890583 33 H 4.080533 5.183867 6.123090 6.041997 5.135020 34 H 1.082029 2.131133 3.403451 3.834694 3.403248 35 H 3.408231 2.153718 1.087659 2.175872 3.406409 36 H 3.985260 4.923574 4.925530 3.946093 2.712933 37 H 7.467706 8.711215 9.390056 8.939104 7.789288 38 H 9.203890 10.363770 10.847258 10.249392 9.129349 39 H 11.264856 12.325842 12.644603 11.957828 10.912724 40 H 10.028022 10.795863 10.640169 9.717427 8.892951 41 H 7.609055 8.457110 8.397339 7.488430 6.554412 42 H 4.042725 4.995540 5.088805 4.157380 2.922106 43 H 4.413216 5.643752 6.129596 5.455605 4.174496 21 22 23 24 25 21 C 0.000000 22 C 1.387378 0.000000 23 C 3.825544 2.452872 0.000000 24 C 3.552122 2.241030 1.397204 0.000000 25 C 4.825261 3.620048 2.554459 1.475406 0.000000 26 C 6.053251 4.756561 3.030392 2.516959 1.404993 27 C 7.250016 6.013511 4.417456 3.789520 2.429574 28 C 7.442607 6.357418 5.234426 4.284812 2.809613 29 C 6.485726 5.561029 4.977324 3.769071 2.428599 30 C 5.118100 4.173339 3.798488 2.487575 1.405597 31 C 8.823652 7.773650 6.642210 5.717685 4.242503 32 H 6.568439 7.791387 9.879404 10.013235 11.350832 33 H 4.663056 5.298976 6.675309 7.269164 8.723384 34 H 3.921247 4.695036 6.406754 6.723168 8.097357 35 H 6.103197 7.230948 9.400793 9.135296 10.187298 36 H 1.083177 2.089324 4.485550 3.888641 4.938503 37 H 4.873270 3.515947 1.080526 2.229507 2.937686 38 H 6.241088 4.875914 2.726228 2.752016 2.167729 39 H 8.188455 6.905885 5.073955 4.665997 3.413178 40 H 6.961313 6.198381 5.922077 4.637109 3.412356 41 H 4.479060 3.774224 4.068163 2.673896 2.149381 42 H 2.708219 3.879009 6.088583 5.900819 7.093322 43 H 2.804004 3.488532 5.207748 5.397095 6.719375 26 27 28 29 30 26 C 0.000000 27 C 1.388474 0.000000 28 C 2.418066 1.404916 0.000000 29 C 2.792731 2.429409 1.405083 0.000000 30 C 2.419398 2.794874 2.419305 1.388306 0.000000 31 C 3.727743 2.458408 1.432891 2.461186 3.730249 32 H 12.504088 13.749143 13.957762 12.938853 11.611504 33 H 9.590701 10.946728 11.505462 10.798559 9.422464 34 H 9.133205 10.414079 10.776571 9.919365 8.567682 35 H 11.464712 12.499743 12.400968 11.233678 10.075817 36 H 6.272625 7.342238 7.329860 6.227394 4.928288 37 H 2.893264 4.229381 5.280286 5.308466 4.315971 38 H 1.084727 2.132376 3.393113 3.877318 3.409744 39 H 2.151188 1.084456 2.158539 3.411013 3.879311 40 H 3.877275 3.410801 2.158324 1.084560 2.150499 41 H 3.397390 3.878314 3.405022 2.150293 1.083511 42 H 8.289308 9.441632 9.566575 8.553120 7.266338 43 H 7.718932 8.977218 9.357443 8.554849 7.226156 31 32 33 34 35 31 C 0.000000 32 H 15.315637 0.000000 33 H 12.929098 4.169833 0.000000 34 H 12.165848 4.972584 3.586345 0.000000 35 H 13.615621 5.649901 7.089619 4.277279 0.000000 36 H 8.647682 6.747675 5.451898 4.538085 5.905057 37 H 6.615811 10.733494 7.298536 7.169715 10.341358 38 H 4.588910 12.516883 9.323022 9.064085 11.752809 39 H 2.676542 14.641610 11.669954 11.241097 13.482055 40 H 2.680302 13.269780 11.423794 10.418293 11.336561 41 H 4.608623 10.852572 8.983478 7.989273 9.186074 42 H 10.891771 4.597211 3.852043 4.496696 6.119783 43 H 10.736926 5.170098 2.807669 4.442543 7.207025 36 37 38 39 40 36 H 0.000000 37 H 5.563741 0.000000 38 H 6.631682 2.226403 0.000000 39 H 8.345390 4.675763 2.456706 0.000000 40 H 6.546046 6.332819 4.961823 4.304804 0.000000 41 H 4.113399 4.795808 4.302402 4.962762 2.484372 42 H 2.721220 7.061157 8.451877 10.368327 8.899253 43 H 3.385672 6.034177 7.662776 9.791232 9.098013 41 42 43 41 H 0.000000 42 H 6.539886 0.000000 43 H 6.726554 1.787710 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): 0.3319689 0.0572636 0.0543510 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 2799.1724843108 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2799.1241587690 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27449.chk" B after Tr= -0.003617 0.002317 -0.001545 Rot= 1.000000 -0.000044 0.000008 0.000134 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1754.77272888 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000044516 -0.000007093 0.000012328 2 9 -0.000005225 -0.000003866 -0.000003933 3 9 -0.000008355 -0.000004073 -0.000004894 4 8 -0.000011514 -0.000011901 -0.000013107 5 1 0.000029571 -0.000003534 -0.000004037 6 7 0.000054602 0.000025318 -0.000043086 7 7 0.000039379 -0.000034962 0.000067958 8 7 -0.000096853 0.000009312 -0.000067432 9 7 -0.000005783 -0.000002243 0.000035507 10 7 0.000004192 0.000003621 -0.000002212 11 6 -0.000043253 -0.000023614 -0.000053059 12 6 0.000031912 0.000011014 0.000052945 13 6 0.000092596 0.000007244 0.000036643 14 6 -0.000042259 0.000037554 -0.000021752 15 6 0.000019265 -0.000031776 0.000037897 16 6 -0.000000804 0.000009879 -0.000006864 17 6 0.000013316 -0.000011150 0.000012674 18 6 -0.000004020 0.000017499 0.000009569 19 6 0.000007860 0.000001036 -0.000012169 20 6 -0.000003519 0.000011968 0.000000622 21 6 -0.000027973 0.000002940 0.000040270 22 6 0.000047165 0.000005785 -0.000048044 23 6 0.000036698 -0.000023403 0.000005444 24 6 -0.000025020 0.000025575 -0.000014471 25 6 -0.000005611 -0.000006829 0.000001415 26 6 0.000009012 -0.000003844 -0.000000391 27 6 -0.000003062 -0.000003059 0.000006098 28 6 0.000006876 0.000001490 -0.000010473 29 6 0.000000560 0.000006159 0.000002719 30 6 -0.000012285 -0.000000989 -0.000004501 31 6 -0.000009275 -0.000007708 0.000004543 32 1 -0.000004109 -0.000001700 0.000000346 33 1 -0.000028721 0.000016979 0.000014299 34 1 -0.000004996 0.000001167 -0.000005959 35 1 0.000002421 -0.000006303 -0.000002158 36 1 0.000003771 -0.000004874 -0.000014966 37 1 -0.000006210 0.000006587 0.000007785 38 1 0.000009877 0.000003547 0.000000217 39 1 0.000000400 0.000002732 -0.000000893 40 1 -0.000000498 -0.000002638 0.000000298 41 1 0.000001311 -0.000000988 0.000000390 42 1 -0.000006311 -0.000008011 -0.000002268 43 1 -0.000010609 -0.000002849 -0.000013299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096853 RMS 0.000023708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052571 RMS 0.000012870 Search for a local minimum. Step number 11 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 DE= -6.36D-07 DEPred=-3.60D-07 R= 1.77D+00 Trust test= 1.77D+00 RLast= 1.00D-02 DXMaxT set to 7.11D-02 ITU= 0 0 1 -1 1 0 1 -1 -1 0 0 Eigenvalues --- 0.00151 0.00502 0.00737 0.00993 0.01074 Eigenvalues --- 0.01120 0.01418 0.01474 0.01491 0.01608 Eigenvalues --- 0.01681 0.01732 0.01757 0.01927 0.01955 Eigenvalues --- 0.02011 0.02021 0.02084 0.02088 0.02122 Eigenvalues --- 0.02127 0.02130 0.02135 0.02155 0.02159 Eigenvalues --- 0.02166 0.02180 0.02214 0.02245 0.02265 Eigenvalues --- 0.02371 0.02421 0.02460 0.02712 0.03571 Eigenvalues --- 0.04044 0.05154 0.05676 0.06952 0.07665 Eigenvalues --- 0.07778 0.08659 0.09531 0.12808 0.15904 Eigenvalues --- 0.15939 0.15977 0.15997 0.15999 0.16000 Eigenvalues --- 0.16001 0.16006 0.16017 0.16068 0.16171 Eigenvalues --- 0.17200 0.20701 0.22039 0.22962 0.23105 Eigenvalues --- 0.23229 0.23385 0.23510 0.23754 0.23922 Eigenvalues --- 0.24051 0.24584 0.24653 0.24933 0.24955 Eigenvalues --- 0.24970 0.24997 0.25016 0.25484 0.25888 Eigenvalues --- 0.25963 0.26351 0.31003 0.31982 0.33870 Eigenvalues --- 0.34355 0.34997 0.35015 0.35118 0.35349 Eigenvalues --- 0.35382 0.35391 0.35406 0.35531 0.35714 Eigenvalues --- 0.35813 0.35876 0.35989 0.37134 0.39492 Eigenvalues --- 0.39867 0.40550 0.41146 0.41871 0.42338 Eigenvalues --- 0.43586 0.44130 0.44428 0.44767 0.44803 Eigenvalues --- 0.45804 0.46079 0.46083 0.47573 0.48718 Eigenvalues --- 0.49185 0.49828 0.50370 0.51171 0.52387 Eigenvalues --- 0.53100 0.53848 0.54221 0.55279 0.55357 Eigenvalues --- 0.57575 0.62377 1.25598 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.14549163D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.69748 0.02179 -0.06774 -0.39348 -0.43921 RFO-DIIS coefs: 0.06915 0.09425 0.01776 Iteration 1 RMS(Cart)= 0.00599744 RMS(Int)= 0.00001107 Iteration 2 RMS(Cart)= 0.00001875 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.39860 0.00002 -0.00003 0.00008 0.00005 3.39865 R2 3.23317 -0.00000 0.00005 -0.00003 0.00002 3.23319 R3 2.54826 0.00001 0.00005 -0.00000 0.00005 2.54831 R4 2.58686 -0.00001 0.00005 -0.00004 0.00001 2.58687 R5 1.83021 -0.00003 -0.00008 -0.00001 -0.00008 1.83013 R6 2.69167 0.00001 0.00024 -0.00009 0.00015 2.69182 R7 2.58207 -0.00002 0.00015 -0.00005 0.00011 2.58218 R8 2.49530 0.00005 -0.00011 0.00011 -0.00000 2.49530 R9 2.57711 -0.00004 0.00035 -0.00020 0.00015 2.57726 R10 2.50127 0.00004 -0.00016 0.00010 -0.00006 2.50120 R11 2.56296 -0.00004 -0.00001 -0.00007 -0.00009 2.56287 R12 2.72961 0.00002 0.00003 0.00001 0.00004 2.72964 R13 2.53432 0.00003 0.00011 0.00003 0.00014 2.53446 R14 2.55216 -0.00001 -0.00002 -0.00004 -0.00006 2.55210 R15 2.19831 -0.00000 -0.00000 0.00000 -0.00000 2.19831 R16 2.04277 -0.00000 -0.00002 0.00001 -0.00001 2.04277 R17 2.04030 -0.00000 -0.00002 0.00002 -0.00001 2.04029 R18 2.94062 0.00003 -0.00005 0.00009 0.00004 2.94066 R19 2.05555 -0.00001 0.00001 -0.00004 -0.00003 2.05552 R20 2.06591 -0.00001 0.00001 -0.00001 0.00000 2.06592 R21 2.97538 -0.00003 -0.00044 -0.00025 -0.00069 2.97469 R22 2.79671 0.00002 0.00031 -0.00003 0.00027 2.79698 R23 2.64552 0.00000 0.00002 -0.00004 -0.00002 2.64550 R24 2.64198 0.00001 0.00007 -0.00005 0.00002 2.64201 R25 2.62847 -0.00001 0.00005 -0.00004 0.00001 2.62848 R26 2.04474 -0.00000 -0.00008 0.00007 -0.00002 2.04472 R27 2.64991 0.00001 -0.00019 0.00011 -0.00008 2.64983 R28 2.59669 -0.00001 0.00010 -0.00005 0.00005 2.59674 R29 2.05538 -0.00000 -0.00004 0.00001 -0.00003 2.05535 R30 2.57850 0.00000 0.00003 -0.00002 0.00001 2.57851 R31 2.62176 -0.00000 -0.00010 -0.00001 -0.00011 2.62166 R32 2.04691 -0.00001 -0.00004 0.00001 -0.00003 2.04688 R33 2.64033 0.00001 0.00004 0.00001 0.00005 2.64039 R34 2.04190 -0.00000 -0.00001 0.00001 -0.00000 2.04190 R35 2.78811 -0.00001 -0.00005 -0.00000 -0.00005 2.78807 R36 2.65505 -0.00000 0.00001 -0.00000 0.00000 2.65505 R37 2.65619 -0.00000 -0.00002 0.00001 -0.00001 2.65618 R38 2.62383 0.00000 -0.00000 0.00001 0.00001 2.62385 R39 2.04984 -0.00000 -0.00002 0.00001 -0.00001 2.04983 R40 2.65491 -0.00000 -0.00000 0.00000 0.00000 2.65491 R41 2.04933 -0.00000 -0.00002 0.00000 -0.00001 2.04931 R42 2.65522 -0.00000 0.00001 -0.00000 0.00000 2.65523 R43 2.70777 0.00000 -0.00003 0.00003 -0.00000 2.70777 R44 2.62352 -0.00000 -0.00001 0.00001 0.00001 2.62353 R45 2.04952 -0.00000 -0.00002 0.00000 -0.00001 2.04951 R46 2.04754 -0.00000 -0.00001 0.00001 -0.00000 2.04754 A1 1.54721 0.00001 -0.00003 0.00002 -0.00001 1.54720 A2 1.89473 0.00002 -0.00015 -0.00002 -0.00017 1.89456 A3 1.78905 -0.00001 -0.00008 0.00004 -0.00004 1.78901 A4 1.78196 0.00002 0.00001 -0.00004 -0.00003 1.78192 A5 1.91242 0.00000 -0.00017 0.00017 0.00000 1.91243 A6 2.10452 0.00002 -0.00009 0.00007 -0.00001 2.10450 A7 2.25876 -0.00002 0.00038 -0.00024 0.00015 2.25891 A8 1.96751 0.00001 -0.00006 0.00001 -0.00005 1.96747 A9 2.01435 -0.00002 0.00007 -0.00004 0.00003 2.01437 A10 2.14836 0.00001 -0.00009 0.00004 -0.00005 2.14831 A11 2.12046 0.00001 0.00002 -0.00000 0.00002 2.12048 A12 1.92686 0.00001 0.00018 -0.00014 0.00005 1.92690 A13 2.21875 0.00002 -0.00031 0.00032 0.00002 2.21876 A14 2.13755 -0.00003 0.00011 -0.00018 -0.00007 2.13749 A15 1.95054 -0.00005 0.00047 -0.00050 -0.00003 1.95051 A16 1.87743 0.00002 -0.00016 0.00004 -0.00012 1.87731 A17 1.91774 0.00001 -0.00004 0.00014 0.00011 1.91784 A18 1.91530 0.00001 0.00018 -0.00015 0.00002 1.91532 A19 1.88144 0.00001 -0.00001 0.00012 0.00011 1.88156 A20 1.92170 -0.00000 -0.00045 0.00036 -0.00009 1.92161 A21 1.82602 -0.00003 0.00018 -0.00034 -0.00016 1.82585 A22 1.94319 0.00001 0.00007 -0.00010 -0.00004 1.94316 A23 1.95412 0.00001 -0.00065 0.00045 -0.00019 1.95392 A24 1.90530 -0.00001 0.00045 -0.00046 -0.00000 1.90530 A25 1.95363 0.00002 -0.00098 0.00055 -0.00042 1.95321 A26 1.88180 -0.00001 0.00090 -0.00012 0.00078 1.88258 A27 2.09496 0.00001 -0.00004 0.00006 0.00001 2.09497 A28 2.11038 -0.00000 0.00037 -0.00024 0.00013 2.11051 A29 2.07333 -0.00001 -0.00027 0.00014 -0.00012 2.07320 A30 2.08401 0.00000 0.00018 -0.00010 0.00008 2.08409 A31 2.12826 0.00001 -0.00031 0.00012 -0.00019 2.12807 A32 2.06821 -0.00001 0.00012 0.00000 0.00012 2.06833 A33 2.07009 -0.00000 -0.00005 -0.00000 -0.00005 2.07003 A34 2.08858 -0.00000 0.00001 -0.00002 -0.00001 2.08857 A35 2.12287 0.00001 0.00006 0.00001 0.00008 2.12295 A36 2.03941 -0.00000 -0.00013 0.00003 -0.00010 2.03930 A37 2.08079 -0.00000 0.00020 -0.00008 0.00012 2.08091 A38 2.16088 0.00001 -0.00007 0.00006 -0.00001 2.16088 A39 2.14965 -0.00001 0.00009 -0.00003 0.00006 2.14971 A40 2.07041 -0.00000 0.00018 -0.00013 0.00005 2.07046 A41 2.11824 -0.00000 -0.00022 0.00014 -0.00008 2.11816 A42 2.09298 0.00001 0.00007 -0.00003 0.00005 2.09303 A43 2.23578 0.00004 -0.00043 0.00018 -0.00026 2.23552 A44 2.04138 -0.00003 0.00031 -0.00020 0.00011 2.04149 A45 2.00602 -0.00000 0.00012 0.00003 0.00014 2.00617 A46 1.95891 -0.00002 0.00006 -0.00005 0.00001 1.95892 A47 2.19204 0.00004 -0.00004 0.00008 0.00004 2.19209 A48 2.13120 -0.00001 -0.00002 -0.00003 -0.00005 2.13116 A49 1.94916 -0.00001 0.00001 -0.00001 0.00000 1.94916 A50 2.10329 0.00001 -0.00002 0.00009 0.00006 2.10335 A51 2.23068 -0.00001 0.00001 -0.00008 -0.00008 2.23060 A52 2.00191 0.00001 0.00002 0.00003 0.00005 2.00195 A53 2.09021 0.00001 0.00006 0.00002 0.00008 2.09028 A54 2.19101 -0.00002 -0.00008 -0.00005 -0.00013 2.19088 A55 2.12569 -0.00001 -0.00010 0.00001 -0.00009 2.12560 A56 2.08376 0.00000 0.00005 -0.00001 0.00004 2.08379 A57 2.07374 0.00000 0.00005 0.00000 0.00005 2.07379 A58 2.10931 -0.00000 -0.00002 -0.00001 -0.00002 2.10928 A59 2.10366 -0.00000 -0.00007 0.00000 -0.00007 2.10359 A60 2.07019 0.00000 0.00008 0.00000 0.00009 2.07028 A61 2.09283 -0.00000 -0.00002 -0.00000 -0.00002 2.09281 A62 2.10130 0.00000 -0.00000 0.00002 0.00002 2.10132 A63 2.08906 0.00000 0.00002 -0.00002 0.00000 2.08906 A64 2.08854 0.00001 0.00002 0.00002 0.00003 2.08858 A65 2.09546 -0.00000 0.00001 -0.00002 -0.00001 2.09545 A66 2.09918 -0.00000 -0.00003 0.00000 -0.00003 2.09916 A67 2.09460 -0.00000 0.00001 -0.00002 -0.00001 2.09459 A68 2.08832 0.00000 0.00000 -0.00001 -0.00001 2.08831 A69 2.10026 0.00000 -0.00001 0.00002 0.00001 2.10028 A70 2.10734 -0.00000 -0.00004 0.00001 -0.00003 2.10731 A71 2.07448 0.00000 0.00006 -0.00003 0.00003 2.07450 A72 2.10137 0.00000 -0.00002 0.00002 0.00000 2.10137 A73 3.13983 0.00001 -0.00081 0.00069 -0.00012 3.13971 A74 3.14111 0.00001 -0.00007 0.00030 0.00023 3.14135 D1 -0.00441 -0.00002 0.00005 -0.00079 -0.00074 -0.00515 D2 3.08904 -0.00002 0.00010 -0.00073 -0.00063 3.08841 D3 -0.00290 0.00002 -0.00022 0.00083 0.00061 -0.00228 D4 3.12789 0.00000 -0.00080 0.00018 -0.00061 3.12728 D5 -2.94015 0.00001 -0.00277 0.00109 -0.00168 -2.94183 D6 -0.88439 -0.00000 -0.00210 0.00030 -0.00180 -0.88619 D7 1.22365 -0.00000 -0.00134 0.00038 -0.00096 1.22269 D8 0.00289 0.00002 -0.00017 0.00055 0.00038 0.00327 D9 3.13826 0.00000 -0.00010 0.00006 -0.00005 3.13821 D10 -0.01183 -0.00001 0.00043 -0.00053 -0.00011 -0.01194 D11 3.12177 -0.00002 -0.00025 -0.00037 -0.00062 3.12115 D12 -0.01393 0.00001 0.00042 -0.00004 0.00038 -0.01355 D13 -3.03627 0.00000 -0.00075 0.00001 -0.00074 -3.03700 D14 0.00688 -0.00002 -0.00016 -0.00032 -0.00048 0.00640 D15 -3.12859 -0.00000 -0.00022 0.00016 -0.00006 -3.12865 D16 0.01708 -0.00000 -0.00056 0.00038 -0.00018 0.01690 D17 -3.11696 0.00000 0.00008 0.00023 0.00031 -3.11665 D18 3.02569 0.00002 0.00069 0.00036 0.00105 3.02674 D19 -0.10835 0.00002 0.00133 0.00020 0.00153 -0.10681 D20 1.75423 0.00001 0.00166 -0.00036 0.00130 1.75553 D21 -0.34919 0.00001 0.00127 0.00010 0.00136 -0.34782 D22 -2.44115 0.00000 0.00193 -0.00044 0.00149 -2.43966 D23 -1.24174 -0.00000 0.00029 -0.00034 -0.00005 -1.24179 D24 2.93803 -0.00000 -0.00011 0.00013 0.00002 2.93804 D25 0.84607 -0.00002 0.00055 -0.00041 0.00014 0.84620 D26 0.01080 0.00001 0.00013 0.00053 0.00066 0.01146 D27 -3.08458 0.00001 0.00009 0.00047 0.00056 -3.08403 D28 -0.01341 0.00000 -0.00030 0.00011 -0.00019 -0.01360 D29 3.13965 -0.00000 0.00020 -0.00016 0.00005 3.13969 D30 1.17469 -0.00001 0.00019 -0.00017 0.00002 1.17471 D31 -0.90680 -0.00000 -0.00021 0.00036 0.00016 -0.90664 D32 -2.98879 0.00000 -0.00102 0.00047 -0.00055 -2.98934 D33 -3.02733 -0.00001 0.00041 -0.00054 -0.00013 -3.02746 D34 1.17437 -0.00000 0.00001 -0.00001 0.00000 1.17437 D35 -0.90762 0.00000 -0.00080 0.00010 -0.00070 -0.90832 D36 -0.93436 0.00000 -0.00004 -0.00012 -0.00016 -0.93453 D37 -3.01585 0.00001 -0.00044 0.00041 -0.00003 -3.01588 D38 1.18534 0.00001 -0.00126 0.00052 -0.00073 1.18461 D39 -0.08436 0.00001 -0.00012 0.00021 0.00009 -0.08427 D40 -3.12271 0.00002 -0.00082 0.00070 -0.00012 -3.12283 D41 1.92287 -0.00002 0.00040 -0.00053 -0.00013 1.92274 D42 -1.11548 -0.00001 -0.00030 -0.00005 -0.00034 -1.11582 D43 -2.23431 -0.00000 0.00003 -0.00020 -0.00017 -2.23448 D44 1.01053 0.00000 -0.00066 0.00028 -0.00038 1.01014 D45 0.16298 -0.00000 0.00372 -0.00033 0.00339 0.16637 D46 -2.98276 -0.00001 0.00248 -0.00042 0.00206 -2.98070 D47 -1.88115 0.00001 0.00457 -0.00056 0.00400 -1.87715 D48 1.25630 0.00000 0.00333 -0.00065 0.00268 1.25897 D49 2.30625 0.00001 0.00401 -0.00025 0.00375 2.31001 D50 -0.83949 0.00001 0.00277 -0.00034 0.00243 -0.83706 D51 -3.06474 0.00001 -0.00086 0.00064 -0.00022 -3.06497 D52 -0.00334 0.00000 -0.00102 0.00089 -0.00013 -0.00347 D53 -0.02422 0.00000 -0.00014 0.00014 -0.00000 -0.02422 D54 3.03719 -0.00000 -0.00030 0.00040 0.00009 3.03728 D55 0.02788 -0.00000 0.00042 -0.00056 -0.00014 0.02774 D56 3.11049 -0.00001 0.00103 -0.00091 0.00012 3.11061 D57 -3.01172 -0.00000 -0.00028 -0.00007 -0.00036 -3.01208 D58 0.07089 -0.00000 0.00033 -0.00043 -0.00010 0.07079 D59 -3.13491 0.00000 -0.00023 0.00027 0.00004 -3.13487 D60 -0.05516 0.00000 0.00023 0.00008 0.00031 -0.05485 D61 0.08411 0.00000 -0.00006 0.00002 -0.00004 0.08407 D62 -3.11933 0.00000 0.00040 -0.00017 0.00023 -3.11910 D63 -3.11869 0.00000 -0.00003 -0.00021 -0.00024 -3.11893 D64 0.08986 -0.00000 -0.00003 -0.00037 -0.00040 0.08945 D65 0.08539 0.00000 -0.00049 -0.00002 -0.00051 0.08488 D66 -2.98925 -0.00000 -0.00049 -0.00018 -0.00067 -2.98992 D67 -0.03777 -0.00000 0.00070 -0.00028 0.00042 -0.03735 D68 3.03349 0.00000 0.00071 -0.00012 0.00059 3.03409 D69 3.04113 0.00000 0.00000 0.00014 0.00015 3.04128 D70 -0.03983 0.00001 -0.00064 0.00052 -0.00013 -0.03995 D71 0.06272 -0.00001 -0.00215 0.00025 -0.00190 0.06082 D72 -3.13148 0.00000 -0.00210 0.00031 -0.00179 -3.13326 D73 -3.07479 -0.00000 -0.00094 0.00034 -0.00060 -3.07539 D74 0.01419 0.00001 -0.00088 0.00040 -0.00048 0.01371 D75 0.00984 -0.00002 0.00035 -0.00074 -0.00039 0.00945 D76 3.13921 -0.00001 -0.00020 -0.00045 -0.00064 3.13856 D77 -3.11997 0.00000 0.00098 -0.00004 0.00094 -3.11903 D78 0.00940 0.00001 0.00044 0.00025 0.00069 0.01009 D79 -3.05625 0.00002 0.00519 0.00096 0.00615 -3.05010 D80 0.08462 0.00002 0.00515 0.00093 0.00608 0.09070 D81 0.09814 0.00002 0.00576 0.00066 0.00641 0.10455 D82 -3.04418 0.00001 0.00572 0.00063 0.00635 -3.03783 D83 -3.13800 0.00000 0.00022 0.00003 0.00025 -3.13775 D84 0.01221 0.00000 0.00071 0.00010 0.00081 0.01302 D85 0.00431 0.00000 0.00025 0.00006 0.00031 0.00463 D86 -3.12867 0.00001 0.00074 0.00013 0.00087 -3.12779 D87 3.13827 -0.00000 -0.00021 -0.00003 -0.00023 3.13804 D88 -0.00274 -0.00000 -0.00021 -0.00002 -0.00022 -0.00296 D89 -0.00402 -0.00000 -0.00024 -0.00005 -0.00029 -0.00432 D90 3.13815 -0.00000 -0.00024 -0.00004 -0.00029 3.13787 D91 -0.00153 -0.00000 -0.00008 -0.00002 -0.00010 -0.00163 D92 -3.14014 0.00000 0.00009 -0.00001 0.00008 -3.14005 D93 3.13162 -0.00000 -0.00056 -0.00009 -0.00065 3.13096 D94 -0.00700 -0.00000 -0.00039 -0.00007 -0.00047 -0.00746 D95 -0.00161 -0.00000 -0.00010 -0.00003 -0.00013 -0.00174 D96 3.14156 -0.00000 -0.00002 -0.00002 -0.00004 3.14152 D97 3.13702 -0.00000 -0.00027 -0.00004 -0.00032 3.13671 D98 -0.00299 -0.00000 -0.00019 -0.00003 -0.00023 -0.00322 D99 0.00189 0.00000 0.00011 0.00004 0.00015 0.00204 D100 -3.14036 0.00000 0.00008 0.00002 0.00010 -3.14026 D101 -3.14128 0.00000 0.00003 0.00003 0.00006 -3.14122 D102 -0.00035 0.00000 -0.00000 0.00001 0.00001 -0.00034 D103 0.00095 0.00000 0.00006 0.00001 0.00007 0.00102 D104 -3.14123 -0.00000 0.00006 -0.00000 0.00006 -3.14117 D105 -3.13997 0.00000 0.00010 0.00002 0.00011 -3.13986 D106 0.00103 0.00000 0.00010 0.00001 0.00011 0.00113 Item Value Threshold Converged? Maximum Force 0.000053 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.034119 0.000006 NO RMS Displacement 0.005998 0.000004 NO Predicted change in Energy=-4.799814D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.214475 5.310687 7.775025 2 9 0 -0.096239 7.423699 1.220415 3 9 0 2.948895 10.163289 4.842833 4 8 0 2.661608 5.909893 5.051020 5 1 0 1.708080 5.740512 5.047106 6 7 0 4.941992 6.146271 1.567614 7 7 0 4.866426 8.188424 2.565255 8 7 0 4.705563 7.194474 3.485150 9 7 0 1.851077 7.697990 8.788804 10 7 0 -0.094106 9.184979 16.011041 11 6 0 5.007798 7.505185 1.440504 12 6 0 4.742106 5.989716 2.863427 13 6 0 4.386593 7.508782 4.858448 14 6 0 2.871899 7.314685 5.157740 15 6 0 2.028506 8.102946 4.087579 16 6 0 1.286501 7.404784 3.127464 17 6 0 0.620119 8.112049 2.132273 18 6 0 0.618104 9.513951 2.101952 19 6 0 1.389557 10.156000 3.040504 20 6 0 2.101668 9.496336 3.999449 21 6 0 2.502860 7.829338 6.495513 22 6 0 2.178574 7.103138 7.632234 23 6 0 1.784919 5.473880 9.423095 24 6 0 1.639974 6.814710 9.788371 25 6 0 1.272630 7.302530 11.131442 26 6 0 1.149135 6.431629 12.227019 27 6 0 0.797891 6.911197 13.481816 28 6 0 0.563250 8.283997 13.666626 29 6 0 0.688165 9.163611 12.578076 30 6 0 1.039471 8.674773 11.327067 31 6 0 0.200507 8.782406 14.960139 32 1 0 5.170003 8.002254 0.494386 33 1 0 4.612505 5.058965 3.395033 34 1 0 1.272630 6.323499 3.090061 35 1 0 -0.028445 10.028933 1.395029 36 1 0 2.483530 8.905175 6.619773 37 1 0 1.647353 4.599858 10.043334 38 1 0 1.335248 5.369398 12.110189 39 1 0 0.706057 6.232534 14.322658 40 1 0 0.508188 10.223495 12.721295 41 1 0 1.137941 9.347469 10.483398 42 1 0 4.665215 8.545970 5.030999 43 1 0 4.946778 6.852590 5.529842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.264099 0.000000 3 F 5.717068 5.468099 0.000000 4 O 2.824745 4.956900 4.268167 0.000000 5 H 2.807620 4.553268 4.598076 0.968463 0.000000 6 N 6.831508 5.209236 5.553011 4.170149 4.767567 7 N 6.515821 5.198215 3.572727 4.028890 4.703936 8 N 5.306336 5.314025 3.707161 2.877473 3.679486 9 N 2.618973 7.819704 4.780542 4.222000 4.225219 10 N 9.389976 14.895124 11.616618 11.766147 11.632717 11 C 7.262550 5.109430 4.783350 4.591883 5.197094 12 C 5.565410 5.307106 4.955034 3.020001 3.746448 13 C 4.249252 5.773933 3.018878 2.359895 3.215090 14 C 3.361309 4.931962 2.866991 1.424448 1.960800 15 C 4.629099 3.632705 2.379608 2.477603 2.569915 16 C 5.181332 2.355666 3.649026 2.797442 2.575375 17 C 6.498481 1.348509 4.120427 4.187631 3.912046 18 C 7.238756 2.378349 3.656044 5.085483 4.909259 19 C 6.824458 3.603579 2.383270 4.867207 4.860498 20 C 5.638028 4.104832 1.368911 3.779141 3.919019 21 C 2.839704 5.894617 2.894412 2.407494 2.663222 22 C 1.798488 6.810943 4.211730 2.884410 2.959898 23 C 1.710931 8.638548 6.657641 4.480372 4.384778 24 C 2.577925 8.763285 6.114294 4.930003 4.861906 25 C 4.014977 10.005845 7.109177 6.390636 6.296718 26 C 4.712930 11.121172 8.467031 7.352193 7.234722 27 C 6.093915 12.304636 9.478130 8.692202 8.564069 28 C 6.802799 12.493326 9.331792 9.179768 9.059585 29 C 6.343812 11.516903 8.120606 8.434319 8.335068 30 C 5.031372 10.246923 6.921478 7.047315 6.963823 31 C 8.230114 13.809930 10.574514 10.606555 10.478269 32 H 8.305865 5.347443 5.339699 5.606508 6.150419 33 H 4.999825 5.700280 5.560382 2.696734 3.410211 34 H 4.884849 2.565115 4.541592 2.438378 2.087946 35 H 8.246023 2.611959 4.557407 6.129368 5.894383 36 H 3.785147 6.164661 2.226417 3.385914 3.617969 37 H 2.443794 9.426456 7.725993 5.260048 5.125141 38 H 4.423814 11.173919 8.854360 7.203002 7.082645 39 H 6.782081 13.180717 10.504676 9.481115 9.342483 40 H 7.177234 11.852191 8.248080 9.059664 8.968281 41 H 4.978937 9.540804 5.980057 6.606756 6.548929 42 H 4.899272 6.200926 2.365773 3.311155 4.076212 43 H 3.857952 6.658029 3.927371 2.517926 3.458167 6 7 8 9 10 6 N 0.000000 7 N 2.274069 0.000000 8 N 2.198084 1.363825 0.000000 9 N 8.006696 6.932923 6.044035 0.000000 10 N 15.595148 14.366251 13.560859 7.625981 0.000000 11 C 1.366432 1.323581 2.090087 7.999973 15.529059 12 C 1.320453 2.222314 1.356214 6.810751 14.368660 13 C 3.604788 2.439444 1.444465 4.681062 12.135347 14 C 4.305750 3.385637 2.484820 3.791257 11.405671 15 C 4.320557 3.221579 2.890480 4.721968 12.159162 16 C 4.168886 3.707565 3.444148 5.696971 13.079057 17 C 4.781393 4.269009 4.400349 6.782043 13.938490 18 C 5.506614 4.474362 4.899033 7.037892 13.931197 19 C 5.555819 4.023162 4.468135 6.268793 13.091179 20 C 5.020378 3.378081 3.513308 5.121989 12.214611 21 C 5.750328 4.600252 3.783812 2.387731 9.956268 22 C 6.732881 5.837522 4.857192 1.341178 8.927685 23 C 8.492809 7.993398 6.837382 2.313734 7.791279 24 C 8.884311 8.029352 7.019448 1.350512 6.880904 25 C 10.308636 9.331653 8.382272 2.445188 5.405744 26 C 11.317690 10.500203 9.468389 3.730645 4.842046 27 C 12.637520 11.719881 10.737015 4.873665 3.516067 28 C 13.043364 11.906590 11.045735 5.078883 2.596184 29 C 12.183172 10.893367 10.134017 4.225991 3.521030 30 C 10.810639 9.573477 8.782208 2.838237 4.846125 31 C 14.449589 13.257329 12.429499 6.479639 1.163296 32 H 2.156034 2.101266 3.132552 8.938972 16.427912 33 H 2.151803 3.247541 2.139435 6.609289 14.083318 34 H 3.976616 4.082737 3.563667 5.890628 13.304427 35 H 6.309525 5.358794 5.900305 7.977080 14.640505 36 H 6.259385 4.757210 4.205923 2.561637 9.742608 37 H 9.224091 8.897297 7.687292 3.348696 7.724607 38 H 11.169513 10.560392 9.438285 4.089012 5.640777 39 H 13.440303 12.624211 11.591935 5.837994 3.493971 40 H 12.676237 11.237478 10.587696 4.862717 3.501957 41 H 10.208314 8.828475 8.144863 2.470019 5.665614 42 H 4.222582 2.499643 2.053733 4.770696 11.984190 43 H 4.024694 3.252643 2.087064 4.573718 11.861960 11 12 13 14 15 11 C 0.000000 12 C 2.095698 0.000000 13 C 3.473938 2.532599 0.000000 14 C 4.291409 3.243006 1.556132 0.000000 15 C 4.029951 3.650742 2.551048 1.574139 0.000000 16 C 4.087049 3.743440 3.552139 2.577523 1.399937 17 C 4.483142 4.693577 4.688528 3.854835 2.409743 18 C 4.872583 5.477908 5.081386 4.387961 2.814762 19 C 4.762193 5.350594 4.392596 3.840976 2.391579 20 C 4.354132 4.534185 3.147877 2.587372 1.398089 21 C 5.650920 4.646555 2.516185 1.480099 2.469416 22 C 6.819359 5.527469 3.568443 2.578482 3.686016 23 C 8.845050 7.213895 5.634318 4.771095 5.953071 24 C 9.028060 7.632738 5.685930 4.817713 5.857434 25 C 10.387821 9.062053 7.006409 6.184087 7.129377 26 C 11.506115 10.039002 8.120174 7.329557 8.355661 27 C 12.769860 11.364688 9.359400 8.588048 9.549156 28 C 13.032214 11.808288 9.633427 8.869643 9.692156 29 C 12.060478 10.994656 8.718343 7.952900 8.660835 30 C 10.717260 9.620407 7.376028 6.577859 7.329076 31 C 14.405619 13.219519 11.008615 10.265358 11.046077 32 H 1.080985 3.137796 4.461197 5.244130 4.773906 33 H 3.156015 1.079675 2.862555 3.350391 4.052468 34 H 4.250753 3.492856 3.772115 2.795605 2.175506 35 H 5.633393 6.421030 6.151341 5.471484 3.897474 36 H 5.929311 5.264143 2.945137 2.195001 2.694926 37 H 9.682055 7.941049 6.545862 5.721785 6.920109 38 H 11.484397 9.873909 8.153246 7.381191 8.503832 39 H 13.640913 12.151651 10.234570 9.479327 10.488286 40 H 12.445559 11.533798 9.178021 8.441308 9.019376 41 H 10.007184 9.073503 6.750894 5.958310 6.576354 42 H 3.753964 3.352419 1.087733 2.179016 2.835233 43 H 4.141532 2.810020 1.093236 2.158035 3.487094 16 17 18 19 20 16 C 0.000000 17 C 1.390933 0.000000 18 C 2.438650 1.402231 0.000000 19 C 2.754518 2.365302 1.374135 0.000000 20 C 2.408203 2.756371 2.408686 1.364490 0.000000 21 C 3.606040 4.760515 5.068886 4.311599 3.028229 22 C 4.602144 5.804847 6.231461 5.570143 4.350912 23 C 6.603922 7.840458 8.442913 7.925656 6.759913 24 C 6.696328 7.831924 8.210430 7.533965 6.396554 25 C 8.004643 9.059036 9.319361 8.580165 7.507691 26 C 9.152475 10.247320 10.597154 9.915684 8.831345 27 C 10.377619 11.414280 11.675100 10.949877 9.914539 28 C 10.600473 11.535775 11.630025 10.821351 9.863611 29 C 9.631487 10.498820 10.482215 9.614680 8.700664 30 C 8.301047 9.221537 9.272783 8.425183 7.449645 31 C 11.961999 12.852222 12.885749 12.057292 11.147235 32 H 4.729869 4.836959 5.058585 5.041141 4.892077 33 H 4.078819 5.182184 6.121617 6.040931 5.134187 34 H 1.082021 2.131206 3.403491 3.834604 3.403114 35 H 3.408309 2.153743 1.087645 2.175883 3.406471 36 H 3.985006 4.923313 4.925559 3.946202 2.713189 37 H 7.471752 8.716397 9.395382 8.942974 7.791690 38 H 9.210565 10.372673 10.856170 10.255422 9.132531 39 H 11.271355 12.334725 12.653896 11.964437 10.916446 40 H 10.029581 10.798061 10.643589 9.721064 8.895985 41 H 7.609590 8.457877 8.399201 7.490908 6.556869 42 H 4.042457 4.995368 5.088753 4.157427 2.922167 43 H 4.412932 5.643554 6.129494 5.455560 4.174463 21 22 23 24 25 21 C 0.000000 22 C 1.387322 0.000000 23 C 3.825488 2.452882 0.000000 24 C 3.552036 2.241029 1.397233 0.000000 25 C 4.825229 3.620076 2.554378 1.475381 0.000000 26 C 6.052794 4.756335 3.030427 2.516878 1.404994 27 C 7.249713 6.013381 4.417388 3.789453 2.429563 28 C 7.442692 6.357483 5.234193 4.284740 2.809565 29 C 6.486215 5.561316 4.977036 3.769049 2.428574 30 C 5.118611 4.173654 3.798225 2.487574 1.405590 31 C 8.823779 7.773731 6.641955 5.717612 4.242453 32 H 6.569405 7.791401 9.877921 10.012469 11.350158 33 H 4.662461 5.296842 6.671202 7.265904 8.720114 34 H 3.921494 4.696797 6.410274 6.726336 8.100760 35 H 6.104151 7.234220 9.406734 9.141283 10.194303 36 H 1.083162 2.089356 4.485583 3.888655 4.938614 37 H 4.873239 3.515965 1.080525 2.229490 2.937487 38 H 6.240129 4.875360 2.726461 2.751840 2.167686 39 H 8.187947 6.905652 5.073974 4.665928 3.413174 40 H 6.962117 6.198820 5.921740 4.637111 3.412337 41 H 4.480062 3.774795 4.067863 2.673942 2.149390 42 H 2.708163 3.877057 6.084764 5.897621 7.090218 43 H 2.803443 3.485079 5.201501 5.391795 6.714144 26 27 28 29 30 26 C 0.000000 27 C 1.388479 0.000000 28 C 2.418056 1.404917 0.000000 29 C 2.792751 2.429435 1.405085 0.000000 30 C 2.419429 2.794908 2.419303 1.388310 0.000000 31 C 3.727734 2.458401 1.432889 2.461169 3.730236 32 H 12.501556 13.746968 13.957416 12.940294 11.612947 33 H 9.585568 10.941903 11.502301 10.797076 9.421136 34 H 9.138432 10.419182 10.780097 9.921203 8.569196 35 H 11.474289 12.509738 12.409150 11.239345 10.080653 36 H 6.272180 7.342000 7.330175 6.228282 4.929199 37 H 2.893456 4.229306 5.279811 5.307806 4.315370 38 H 1.084722 2.132430 3.393134 3.877330 3.409731 39 H 2.151200 1.084450 2.158535 3.411026 3.879338 40 H 3.877289 3.410813 2.158318 1.084554 2.150506 41 H 3.397420 3.878346 3.405023 2.150298 1.083510 42 H 8.283475 9.436366 9.563932 8.553174 7.266573 43 H 7.710478 8.969425 9.352619 8.553023 7.224625 31 32 33 34 35 31 C 0.000000 32 H 15.315435 0.000000 33 H 12.925998 4.169833 0.000000 34 H 12.169406 4.974461 3.584246 0.000000 35 H 13.624187 5.651765 7.087949 4.277403 0.000000 36 H 8.648062 6.749280 5.452047 4.537643 5.905151 37 H 6.615289 10.731624 7.294026 7.173518 10.347769 38 H 4.588952 12.512560 9.316154 9.070664 11.763740 39 H 2.676531 14.638300 11.664073 11.247245 13.493544 40 H 2.680266 13.272669 11.423527 10.418974 11.340641 41 H 4.608611 10.855758 8.983807 7.988990 9.188215 42 H 10.889323 4.596879 3.852060 4.496249 6.119633 43 H 10.732278 5.169853 2.808245 4.442053 7.206850 36 37 38 39 40 36 H 0.000000 37 H 5.563785 0.000000 38 H 6.630605 2.227441 0.000000 39 H 8.344870 4.675926 2.456808 0.000000 40 H 6.547405 6.332019 4.961828 4.304798 0.000000 41 H 4.115073 4.795098 4.302374 4.962788 2.484390 42 H 2.722679 7.057109 8.443591 10.361556 8.901439 43 H 3.386539 6.027654 7.651403 9.781707 9.098411 41 42 43 41 H 0.000000 42 H 6.543143 0.000000 43 H 6.728252 1.787640 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): 0.3320319 0.0572530 0.0543325 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 2799.0768746159 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2799.0285491564 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27449.chk" B after Tr= -0.007020 0.004081 -0.002494 Rot= 1.000000 -0.000070 0.000022 0.000263 Ang= -0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. EnCoef did 17 forward-backward iterations SCF Done: E(RB3LYP) = -1754.77272929 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005910 -0.000001846 0.000030435 2 9 -0.000000320 0.000004645 -0.000000573 3 9 -0.000009504 -0.000021738 0.000007407 4 8 0.000032858 0.000000984 0.000010496 5 1 -0.000019323 -0.000017935 -0.000008010 6 7 0.000008348 0.000069363 -0.000051178 7 7 -0.000019358 -0.000062309 0.000111505 8 7 -0.000040898 0.000073200 -0.000068745 9 7 0.000003787 -0.000013480 0.000015213 10 7 -0.000005452 0.000007171 -0.000003896 11 6 0.000021982 -0.000078758 -0.000061272 12 6 0.000013640 -0.000012999 0.000045364 13 6 0.000101774 0.000009971 0.000002306 14 6 0.000002493 0.000001192 0.000053880 15 6 -0.000048042 0.000007956 -0.000002110 16 6 0.000011348 0.000010678 -0.000007334 17 6 0.000010911 -0.000034635 -0.000002308 18 6 0.000001663 0.000033980 0.000036314 19 6 0.000016281 -0.000010077 -0.000031187 20 6 -0.000007670 0.000026030 0.000017249 21 6 -0.000007667 -0.000008835 -0.000033628 22 6 -0.000014582 0.000023296 -0.000015093 23 6 -0.000005139 -0.000016989 -0.000012125 24 6 0.000002908 0.000013556 -0.000019560 25 6 -0.000003478 -0.000008986 0.000008893 26 6 0.000006056 0.000006555 0.000000024 27 6 -0.000002388 0.000000386 0.000000804 28 6 -0.000000903 0.000004770 -0.000013547 29 6 0.000000208 0.000000329 -0.000001955 30 6 -0.000011607 -0.000001478 0.000001612 31 6 0.000008054 -0.000013913 0.000013315 32 1 -0.000005789 0.000001798 -0.000002290 33 1 -0.000009429 0.000011607 0.000015760 34 1 -0.000016538 0.000000705 -0.000013497 35 1 -0.000004640 -0.000007674 -0.000005735 36 1 0.000015560 0.000005345 -0.000009679 37 1 -0.000008682 0.000004222 0.000010987 38 1 0.000008913 -0.000003566 -0.000001259 39 1 -0.000000034 -0.000000113 0.000002056 40 1 -0.000001005 0.000001297 0.000000344 41 1 0.000002214 0.000000703 -0.000003054 42 1 -0.000012808 0.000007683 0.000000795 43 1 -0.000019652 -0.000012089 -0.000016724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111505 RMS 0.000025250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090997 RMS 0.000016917 Search for a local minimum. Step number 12 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 DE= -4.02D-07 DEPred=-4.80D-07 R= 8.37D-01 Trust test= 8.37D-01 RLast= 1.59D-02 DXMaxT set to 7.11D-02 ITU= 0 0 0 1 -1 1 0 1 -1 -1 0 0 Eigenvalues --- 0.00131 0.00517 0.00673 0.00987 0.01091 Eigenvalues --- 0.01145 0.01427 0.01484 0.01491 0.01606 Eigenvalues --- 0.01717 0.01733 0.01757 0.01938 0.01985 Eigenvalues --- 0.02010 0.02021 0.02084 0.02089 0.02123 Eigenvalues --- 0.02127 0.02130 0.02138 0.02156 0.02160 Eigenvalues --- 0.02166 0.02177 0.02222 0.02256 0.02271 Eigenvalues --- 0.02357 0.02422 0.02534 0.02741 0.03655 Eigenvalues --- 0.04108 0.05135 0.05627 0.07053 0.07626 Eigenvalues --- 0.07798 0.08591 0.09516 0.12836 0.15594 Eigenvalues --- 0.15943 0.15965 0.15993 0.15999 0.16000 Eigenvalues --- 0.16001 0.16006 0.16011 0.16094 0.16152 Eigenvalues --- 0.16900 0.20786 0.22040 0.22961 0.23148 Eigenvalues --- 0.23244 0.23386 0.23491 0.23744 0.23976 Eigenvalues --- 0.24201 0.24587 0.24660 0.24944 0.24955 Eigenvalues --- 0.24969 0.25000 0.25032 0.25435 0.25865 Eigenvalues --- 0.26056 0.26428 0.31276 0.32583 0.33888 Eigenvalues --- 0.34361 0.34993 0.34997 0.35036 0.35337 Eigenvalues --- 0.35378 0.35394 0.35443 0.35541 0.35725 Eigenvalues --- 0.35820 0.35886 0.35997 0.36992 0.39328 Eigenvalues --- 0.40035 0.40564 0.41148 0.41871 0.42375 Eigenvalues --- 0.43569 0.44135 0.44448 0.44767 0.44804 Eigenvalues --- 0.45590 0.46080 0.46088 0.47582 0.48783 Eigenvalues --- 0.49126 0.49875 0.50535 0.51171 0.52217 Eigenvalues --- 0.53088 0.53467 0.54883 0.55257 0.55672 Eigenvalues --- 0.58144 0.62831 1.25600 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.87226828D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.30371 0.06151 -0.34173 -0.17974 0.00955 RFO-DIIS coefs: 0.17844 -0.02081 -0.01688 0.00595 Iteration 1 RMS(Cart)= 0.00220531 RMS(Int)= 0.00000192 Iteration 2 RMS(Cart)= 0.00000318 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.39865 0.00002 -0.00000 0.00006 0.00006 3.39871 R2 3.23319 -0.00001 0.00000 -0.00002 -0.00002 3.23317 R3 2.54831 -0.00000 0.00003 -0.00001 0.00002 2.54833 R4 2.58687 -0.00001 -0.00002 0.00001 -0.00001 2.58686 R5 1.83013 0.00002 -0.00010 0.00007 -0.00002 1.83010 R6 2.69182 0.00001 0.00003 0.00004 0.00006 2.69188 R7 2.58218 -0.00006 0.00006 -0.00011 -0.00005 2.58213 R8 2.49530 0.00005 0.00003 0.00006 0.00009 2.49538 R9 2.57726 -0.00009 0.00002 -0.00013 -0.00012 2.57714 R10 2.50120 0.00006 -0.00000 0.00008 0.00008 2.50128 R11 2.56287 -0.00001 -0.00009 0.00001 -0.00008 2.56280 R12 2.72964 0.00000 0.00007 -0.00004 0.00003 2.72967 R13 2.53446 0.00000 0.00008 -0.00002 0.00006 2.53452 R14 2.55210 -0.00001 -0.00005 0.00001 -0.00004 2.55206 R15 2.19831 0.00000 -0.00000 0.00000 -0.00000 2.19831 R16 2.04277 0.00000 -0.00001 0.00001 -0.00000 2.04276 R17 2.04029 -0.00000 -0.00001 -0.00000 -0.00001 2.04028 R18 2.94066 0.00004 0.00008 0.00004 0.00012 2.94078 R19 2.05552 0.00000 -0.00005 0.00004 -0.00001 2.05551 R20 2.06592 -0.00001 -0.00001 -0.00003 -0.00004 2.06588 R21 2.97469 0.00003 -0.00039 0.00027 -0.00012 2.97457 R22 2.79698 -0.00003 0.00007 -0.00005 0.00003 2.79701 R23 2.64550 0.00001 -0.00000 0.00001 0.00001 2.64551 R24 2.64201 -0.00000 0.00001 0.00003 0.00004 2.64204 R25 2.62848 -0.00001 -0.00001 -0.00001 -0.00003 2.62846 R26 2.04472 -0.00000 0.00001 -0.00001 -0.00000 2.04472 R27 2.64983 0.00002 -0.00001 0.00002 0.00001 2.64984 R28 2.59674 -0.00002 0.00002 -0.00004 -0.00002 2.59672 R29 2.05535 0.00000 -0.00001 0.00001 -0.00001 2.05535 R30 2.57851 -0.00001 0.00001 -0.00001 0.00000 2.57852 R31 2.62166 0.00001 -0.00011 0.00007 -0.00004 2.62162 R32 2.04688 0.00000 -0.00001 -0.00001 -0.00002 2.04686 R33 2.64039 -0.00000 0.00005 -0.00003 0.00002 2.64041 R34 2.04190 0.00000 -0.00001 0.00001 0.00000 2.04190 R35 2.78807 0.00000 -0.00002 0.00001 -0.00002 2.78805 R36 2.65505 -0.00000 0.00001 -0.00001 -0.00001 2.65505 R37 2.65618 0.00000 -0.00000 0.00000 -0.00000 2.65618 R38 2.62385 -0.00000 0.00001 -0.00001 0.00000 2.62385 R39 2.04983 0.00001 -0.00001 0.00002 0.00000 2.04983 R40 2.65491 -0.00000 0.00000 -0.00000 -0.00000 2.65491 R41 2.04931 0.00000 -0.00001 0.00001 -0.00000 2.04931 R42 2.65523 0.00000 -0.00000 0.00000 0.00000 2.65523 R43 2.70777 0.00001 0.00000 0.00001 0.00001 2.70778 R44 2.62353 -0.00000 0.00001 -0.00001 -0.00000 2.62352 R45 2.04951 0.00000 -0.00001 0.00001 -0.00000 2.04951 R46 2.04754 0.00000 -0.00000 0.00001 0.00000 2.04754 A1 1.54720 0.00001 -0.00004 0.00007 0.00003 1.54723 A2 1.89456 0.00003 -0.00007 0.00017 0.00010 1.89467 A3 1.78901 -0.00001 -0.00002 0.00000 -0.00002 1.78899 A4 1.78192 0.00002 -0.00007 0.00011 0.00003 1.78196 A5 1.91243 0.00000 0.00010 -0.00008 0.00002 1.91245 A6 2.10450 0.00003 0.00004 0.00010 0.00014 2.10464 A7 2.25891 -0.00003 0.00001 -0.00003 -0.00002 2.25889 A8 1.96747 0.00001 -0.00006 0.00006 -0.00000 1.96746 A9 2.01437 -0.00002 0.00003 -0.00007 -0.00004 2.01433 A10 2.14831 0.00001 -0.00002 0.00003 0.00002 2.14833 A11 2.12048 0.00001 -0.00001 0.00004 0.00002 2.12051 A12 1.92690 0.00000 -0.00003 0.00003 0.00001 1.92691 A13 2.21876 0.00002 0.00011 0.00003 0.00014 2.21890 A14 2.13749 -0.00002 -0.00009 -0.00006 -0.00015 2.13734 A15 1.95051 -0.00004 -0.00007 -0.00017 -0.00024 1.95027 A16 1.87731 0.00002 -0.00010 0.00020 0.00010 1.87742 A17 1.91784 0.00000 0.00004 -0.00007 -0.00003 1.91781 A18 1.91532 0.00000 0.00007 -0.00003 0.00005 1.91537 A19 1.88156 0.00000 0.00006 -0.00007 -0.00002 1.88154 A20 1.92161 0.00001 -0.00000 0.00015 0.00014 1.92175 A21 1.82585 -0.00003 -0.00015 -0.00001 -0.00016 1.82569 A22 1.94316 0.00003 0.00001 0.00013 0.00014 1.94330 A23 1.95392 0.00001 -0.00020 0.00018 -0.00002 1.95391 A24 1.90530 -0.00001 0.00002 -0.00011 -0.00008 1.90522 A25 1.95321 0.00004 0.00006 0.00004 0.00010 1.95331 A26 1.88258 -0.00005 0.00024 -0.00023 0.00002 1.88260 A27 2.09497 0.00007 -0.00003 0.00014 0.00012 2.09509 A28 2.11051 -0.00007 0.00011 -0.00019 -0.00008 2.11043 A29 2.07320 0.00000 -0.00006 -0.00000 -0.00006 2.07314 A30 2.08409 -0.00001 0.00004 -0.00003 0.00002 2.08410 A31 2.12807 0.00003 -0.00005 0.00012 0.00006 2.12813 A32 2.06833 -0.00002 0.00000 -0.00008 -0.00008 2.06826 A33 2.07003 0.00000 -0.00004 0.00003 -0.00001 2.07002 A34 2.08857 -0.00001 0.00001 -0.00003 -0.00002 2.08855 A35 2.12295 0.00000 0.00003 -0.00000 0.00003 2.12298 A36 2.03930 0.00001 -0.00004 0.00003 -0.00001 2.03929 A37 2.08091 -0.00001 0.00003 -0.00005 -0.00002 2.08089 A38 2.16088 0.00001 0.00001 0.00004 0.00005 2.16092 A39 2.14971 -0.00001 0.00002 -0.00005 -0.00003 2.14969 A40 2.07046 -0.00003 0.00002 -0.00006 -0.00004 2.07041 A41 2.11816 0.00002 -0.00004 0.00001 -0.00003 2.11814 A42 2.09303 0.00001 0.00003 0.00003 0.00006 2.09309 A43 2.23552 0.00005 -0.00026 0.00027 0.00001 2.23553 A44 2.04149 -0.00004 0.00005 -0.00014 -0.00009 2.04140 A45 2.00617 -0.00001 0.00020 -0.00013 0.00008 2.00624 A46 1.95892 -0.00002 0.00005 -0.00010 -0.00005 1.95887 A47 2.19209 0.00003 -0.00008 0.00014 0.00006 2.19214 A48 2.13116 -0.00000 0.00003 -0.00005 -0.00001 2.13114 A49 1.94916 -0.00001 0.00002 -0.00006 -0.00003 1.94913 A50 2.10335 0.00002 0.00002 0.00008 0.00011 2.10346 A51 2.23060 -0.00001 -0.00005 -0.00003 -0.00008 2.23052 A52 2.00195 0.00001 0.00002 0.00003 0.00005 2.00200 A53 2.09028 0.00001 0.00004 0.00002 0.00005 2.09033 A54 2.19088 -0.00002 -0.00006 -0.00004 -0.00010 2.19078 A55 2.12560 -0.00000 -0.00003 -0.00001 -0.00004 2.12556 A56 2.08379 -0.00000 0.00001 0.00000 0.00001 2.08380 A57 2.07379 0.00000 0.00002 0.00001 0.00003 2.07382 A58 2.10928 -0.00000 -0.00001 -0.00001 -0.00002 2.10927 A59 2.10359 -0.00000 -0.00002 -0.00001 -0.00003 2.10356 A60 2.07028 0.00000 0.00003 0.00001 0.00004 2.07032 A61 2.09281 -0.00000 -0.00001 -0.00000 -0.00001 2.09279 A62 2.10132 0.00000 0.00002 -0.00000 0.00002 2.10133 A63 2.08906 -0.00000 -0.00001 0.00000 -0.00000 2.08905 A64 2.08858 0.00000 0.00002 0.00001 0.00003 2.08860 A65 2.09545 -0.00001 -0.00001 -0.00001 -0.00001 2.09544 A66 2.09916 0.00000 -0.00002 0.00000 -0.00001 2.09914 A67 2.09459 -0.00000 -0.00001 -0.00001 -0.00002 2.09458 A68 2.08831 0.00000 -0.00001 0.00001 0.00000 2.08832 A69 2.10028 0.00000 0.00001 -0.00000 0.00001 2.10029 A70 2.10731 -0.00000 -0.00001 -0.00000 -0.00001 2.10730 A71 2.07450 -0.00000 0.00000 -0.00000 0.00000 2.07451 A72 2.10137 0.00000 0.00001 0.00000 0.00001 2.10138 A73 3.13971 0.00002 -0.00008 0.00022 0.00014 3.13985 A74 3.14135 -0.00001 0.00000 -0.00039 -0.00039 3.14096 D1 -0.00515 0.00000 0.00000 0.00005 0.00005 -0.00510 D2 3.08841 0.00000 0.00003 -0.00001 0.00002 3.08843 D3 -0.00228 -0.00000 -0.00010 0.00002 -0.00008 -0.00236 D4 3.12728 -0.00000 -0.00035 -0.00006 -0.00041 3.12687 D5 -2.94183 0.00002 -0.00049 0.00046 -0.00003 -2.94186 D6 -0.88619 0.00001 -0.00054 0.00039 -0.00015 -0.88634 D7 1.22269 -0.00002 -0.00036 0.00031 -0.00004 1.22264 D8 0.00327 -0.00000 0.00002 -0.00008 -0.00007 0.00321 D9 3.13821 0.00000 -0.00018 0.00027 0.00010 3.13831 D10 -0.01194 0.00000 0.00024 0.00001 0.00025 -0.01168 D11 3.12115 -0.00000 -0.00053 0.00014 -0.00039 3.12076 D12 -0.01355 -0.00000 0.00039 -0.00010 0.00029 -0.01326 D13 -3.03700 -0.00000 -0.00075 -0.00009 -0.00085 -3.03785 D14 0.00640 0.00000 -0.00026 0.00012 -0.00014 0.00626 D15 -3.12865 -0.00001 -0.00007 -0.00023 -0.00030 -3.12895 D16 0.01690 -0.00000 -0.00042 0.00006 -0.00036 0.01654 D17 -3.11665 0.00000 0.00031 -0.00007 0.00025 -3.11641 D18 3.02674 0.00001 0.00086 0.00006 0.00092 3.02767 D19 -0.10681 0.00001 0.00159 -0.00006 0.00153 -0.10528 D20 1.75553 0.00001 0.00087 -0.00010 0.00077 1.75630 D21 -0.34782 0.00001 0.00089 -0.00010 0.00079 -0.34703 D22 -2.43966 -0.00001 0.00092 -0.00035 0.00057 -2.43909 D23 -1.24179 -0.00000 -0.00053 -0.00010 -0.00063 -1.24242 D24 2.93804 0.00000 -0.00052 -0.00009 -0.00061 2.93743 D25 0.84620 -0.00002 -0.00048 -0.00034 -0.00083 0.84538 D26 0.01146 -0.00000 0.00009 -0.00010 -0.00001 0.01145 D27 -3.08403 -0.00000 0.00007 -0.00005 0.00002 -3.08401 D28 -0.01360 0.00000 -0.00017 0.00012 -0.00006 -0.01365 D29 3.13969 0.00000 0.00008 0.00003 0.00011 3.13980 D30 1.17471 -0.00001 -0.00011 -0.00012 -0.00024 1.17447 D31 -0.90664 -0.00003 -0.00006 -0.00022 -0.00027 -0.90692 D32 -2.98934 0.00001 -0.00041 0.00011 -0.00030 -2.98964 D33 -3.02746 -0.00000 -0.00023 0.00000 -0.00023 -3.02769 D34 1.17437 -0.00002 -0.00017 -0.00009 -0.00027 1.17411 D35 -0.90832 0.00002 -0.00053 0.00023 -0.00030 -0.90862 D36 -0.93453 0.00001 -0.00016 0.00012 -0.00004 -0.93457 D37 -3.01588 -0.00001 -0.00010 0.00002 -0.00008 -3.01596 D38 1.18461 0.00003 -0.00046 0.00035 -0.00011 1.18450 D39 -0.08427 -0.00000 0.00032 -0.00057 -0.00024 -0.08451 D40 -3.12283 0.00000 0.00012 0.00002 0.00014 -3.12269 D41 1.92274 -0.00002 0.00016 -0.00057 -0.00040 1.92234 D42 -1.11582 -0.00002 -0.00004 0.00002 -0.00002 -1.11584 D43 -2.23448 -0.00001 0.00040 -0.00072 -0.00032 -2.23480 D44 1.01014 -0.00000 0.00019 -0.00013 0.00006 1.01021 D45 0.16637 -0.00001 0.00088 -0.00047 0.00041 0.16678 D46 -2.98070 -0.00001 0.00042 -0.00017 0.00025 -2.98045 D47 -1.87715 -0.00001 0.00116 -0.00060 0.00056 -1.87659 D48 1.25897 -0.00000 0.00069 -0.00030 0.00039 1.25937 D49 2.31001 0.00001 0.00094 -0.00035 0.00059 2.31060 D50 -0.83706 0.00001 0.00047 -0.00005 0.00043 -0.83663 D51 -3.06497 0.00001 -0.00004 0.00033 0.00029 -3.06468 D52 -0.00347 0.00001 -0.00007 0.00040 0.00032 -0.00314 D53 -0.02422 0.00000 0.00018 -0.00026 -0.00008 -0.02430 D54 3.03728 -0.00000 0.00014 -0.00019 -0.00005 3.03723 D55 0.02774 -0.00001 -0.00012 -0.00016 -0.00028 0.02746 D56 3.11061 -0.00001 0.00002 -0.00048 -0.00045 3.11016 D57 -3.01208 -0.00001 -0.00033 0.00041 0.00009 -3.01199 D58 0.07079 -0.00001 -0.00018 0.00009 -0.00009 0.07070 D59 -3.13487 0.00000 0.00002 0.00004 0.00007 -3.13480 D60 -0.05485 0.00000 0.00006 0.00005 0.00011 -0.05474 D61 0.08407 0.00000 0.00006 -0.00003 0.00003 0.08410 D62 -3.11910 0.00000 0.00010 -0.00003 0.00007 -3.11903 D63 -3.11893 0.00000 -0.00025 0.00033 0.00008 -3.11885 D64 0.08945 -0.00000 -0.00014 -0.00002 -0.00017 0.08929 D65 0.08488 0.00000 -0.00029 0.00032 0.00004 0.08492 D66 -2.98992 -0.00000 -0.00018 -0.00003 -0.00021 -2.99013 D67 -0.03735 -0.00001 0.00029 -0.00051 -0.00022 -0.03757 D68 3.03409 -0.00000 0.00017 -0.00014 0.00004 3.03412 D69 3.04128 0.00001 0.00009 -0.00003 0.00007 3.04134 D70 -0.03995 0.00001 -0.00006 0.00030 0.00025 -0.03971 D71 0.06082 0.00001 -0.00075 0.00073 -0.00003 0.06079 D72 -3.13326 0.00001 -0.00073 0.00067 -0.00006 -3.13333 D73 -3.07539 0.00001 -0.00030 0.00043 0.00014 -3.07526 D74 0.01371 0.00001 -0.00027 0.00037 0.00010 0.01381 D75 0.00945 0.00000 0.00018 -0.00008 0.00010 0.00955 D76 3.13856 0.00000 -0.00009 0.00002 -0.00007 3.13849 D77 -3.11903 0.00000 0.00045 0.00000 0.00046 -3.11857 D78 0.01009 0.00000 0.00018 0.00010 0.00028 0.01037 D79 -3.05010 0.00001 0.00234 0.00063 0.00297 -3.04713 D80 0.09070 0.00001 0.00233 0.00061 0.00295 0.09365 D81 0.10455 0.00002 0.00262 0.00053 0.00315 0.10770 D82 -3.03783 0.00002 0.00261 0.00051 0.00312 -3.03471 D83 -3.13775 0.00000 0.00011 0.00002 0.00013 -3.13762 D84 0.01302 0.00000 0.00033 0.00007 0.00040 0.01342 D85 0.00463 0.00000 0.00012 0.00003 0.00015 0.00478 D86 -3.12779 0.00000 0.00034 0.00008 0.00042 -3.12737 D87 3.13804 -0.00000 -0.00011 -0.00001 -0.00012 3.13792 D88 -0.00296 -0.00000 -0.00010 -0.00001 -0.00011 -0.00307 D89 -0.00432 -0.00000 -0.00012 -0.00003 -0.00014 -0.00446 D90 3.13787 -0.00000 -0.00011 -0.00003 -0.00014 3.13773 D91 -0.00163 -0.00000 -0.00004 -0.00002 -0.00005 -0.00168 D92 -3.14005 0.00000 0.00003 0.00001 0.00004 -3.14001 D93 3.13096 -0.00000 -0.00026 -0.00007 -0.00032 3.13064 D94 -0.00746 -0.00000 -0.00019 -0.00004 -0.00022 -0.00769 D95 -0.00174 -0.00000 -0.00005 -0.00000 -0.00005 -0.00179 D96 3.14152 0.00000 -0.00002 0.00002 -0.00000 3.14152 D97 3.13671 -0.00000 -0.00012 -0.00003 -0.00015 3.13656 D98 -0.00322 -0.00000 -0.00009 -0.00001 -0.00010 -0.00332 D99 0.00204 0.00000 0.00005 0.00001 0.00006 0.00210 D100 -3.14026 0.00000 0.00004 0.00001 0.00005 -3.14021 D101 -3.14122 -0.00000 0.00002 -0.00001 0.00001 -3.14121 D102 -0.00034 -0.00000 0.00001 -0.00001 -0.00000 -0.00034 D103 0.00102 0.00000 0.00003 0.00001 0.00004 0.00106 D104 -3.14117 0.00000 0.00003 0.00001 0.00003 -3.14114 D105 -3.13986 0.00000 0.00004 0.00001 0.00005 -3.13981 D106 0.00113 0.00000 0.00004 0.00001 0.00005 0.00118 Item Value Threshold Converged? Maximum Force 0.000091 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.013589 0.000006 NO RMS Displacement 0.002205 0.000004 NO Predicted change in Energy=-1.913162D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.214390 5.310749 7.775167 2 9 0 -0.095611 7.425889 1.219478 3 9 0 2.949548 10.163262 4.843475 4 8 0 2.660657 5.910043 5.050839 5 1 0 1.707115 5.740814 5.046930 6 7 0 4.941751 6.144623 1.567971 7 7 0 4.866698 8.187078 2.565001 8 7 0 4.704695 7.193539 3.485050 9 7 0 1.850975 7.698082 8.788903 10 7 0 -0.094898 9.184508 16.011088 11 6 0 5.008303 7.503439 1.440474 12 6 0 4.741212 5.988585 2.863794 13 6 0 4.386152 7.508294 4.858360 14 6 0 2.871322 7.314802 5.157677 15 6 0 2.028387 8.103519 4.087587 16 6 0 1.286430 7.405928 3.127009 17 6 0 0.620772 8.113715 2.131724 18 6 0 0.619499 9.515627 2.101608 19 6 0 1.391004 10.157118 3.040485 20 6 0 2.102270 9.496905 3.999681 21 6 0 2.502387 7.829424 6.495506 22 6 0 2.178333 7.103218 7.632261 23 6 0 1.785018 5.473962 9.423271 24 6 0 1.640111 6.814817 9.788505 25 6 0 1.272821 7.302551 11.131612 26 6 0 1.153027 6.432055 12.227916 27 6 0 0.801618 6.911472 13.482725 28 6 0 0.563145 8.283711 13.666790 29 6 0 0.684468 9.162948 12.577530 30 6 0 1.035960 8.674260 11.326515 31 6 0 0.200216 8.781964 14.960317 32 1 0 5.171088 8.000150 0.494269 33 1 0 4.610557 5.058171 3.395721 34 1 0 1.272001 6.324662 3.089308 35 1 0 -0.026404 10.031026 1.394402 36 1 0 2.483125 8.905260 6.619713 37 1 0 1.647203 4.600005 10.043551 38 1 0 1.342440 5.370342 12.111665 39 1 0 0.712684 6.233160 14.324159 40 1 0 0.501571 10.222403 12.720208 41 1 0 1.131710 9.346651 10.482288 42 1 0 4.665201 8.545392 5.030720 43 1 0 4.946051 6.851874 5.529739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.265465 0.000000 3 F 5.716831 5.468049 0.000000 4 O 2.824938 4.957230 4.268060 0.000000 5 H 2.808125 4.553975 4.598160 0.968450 0.000000 6 N 6.831041 5.209425 5.554030 4.169986 4.767503 7 N 6.515661 5.197533 3.573823 4.028758 4.703949 8 N 5.305810 5.313167 3.707440 2.877003 3.679043 9 N 2.618986 7.820453 4.780207 4.222060 4.225394 10 N 9.389846 14.895787 11.616462 11.766150 11.632672 11 C 7.262381 5.109285 4.784720 4.591850 5.197231 12 C 5.564700 5.307022 4.955514 3.019610 3.746094 13 C 4.248943 5.773600 3.018759 2.359828 3.215086 14 C 3.361405 4.931981 2.866804 1.424480 1.960887 15 C 4.629515 3.632712 2.379590 2.477692 2.570200 16 C 5.182302 2.355655 3.648988 2.797730 2.575980 17 C 6.499592 1.348518 4.120369 4.187904 3.912701 18 C 7.239748 2.378348 3.656008 5.085718 4.909892 19 C 6.825135 3.603568 2.383248 4.867359 4.861017 20 C 5.638330 4.104792 1.368905 3.779194 3.919323 21 C 2.839753 5.894820 2.894125 2.407516 2.663291 22 C 1.798518 6.811661 4.211410 2.884449 2.960089 23 C 1.710919 8.639966 6.657342 4.480522 4.385162 24 C 2.577896 8.764381 6.113921 4.930072 4.862151 25 C 4.014916 10.006909 7.108850 6.390694 6.296903 26 C 4.712832 11.123511 8.466366 7.352270 7.235426 27 C 6.093805 12.306782 9.477573 8.692272 8.564637 28 C 6.802671 12.494214 9.331587 9.179786 9.059635 29 C 6.343721 11.516564 8.120765 8.434323 8.334672 30 C 5.031300 10.246516 6.921615 7.047315 6.963386 31 C 8.229982 13.810760 10.574370 10.606576 10.478291 32 H 8.305807 5.347319 5.341337 5.606527 6.150644 33 H 4.998496 5.700012 5.560296 2.695776 3.409173 34 H 4.886040 2.565020 4.541598 2.438827 2.088656 35 H 8.247202 2.611920 4.557398 6.129627 5.895080 36 H 3.785208 6.164491 2.226014 3.385883 3.617948 37 H 2.443854 9.428005 7.725718 5.260272 5.125549 38 H 4.423693 11.177343 8.853331 7.203072 7.083835 39 H 6.781980 13.183649 10.503934 9.481217 9.343355 40 H 7.177153 11.850904 8.248577 9.059654 8.967563 41 H 4.978876 9.539145 5.980602 6.606708 6.547997 42 H 4.899120 6.200337 2.365592 3.311143 4.076296 43 H 3.857329 6.657792 3.927120 2.517820 3.458072 6 7 8 9 10 6 N 0.000000 7 N 2.274054 0.000000 8 N 2.198093 1.363764 0.000000 9 N 8.006746 6.933300 6.043934 0.000000 10 N 15.595267 14.366961 13.561035 7.625998 0.000000 11 C 1.366406 1.323622 2.090097 8.000376 15.529696 12 C 1.320500 2.222249 1.356174 6.810490 14.368481 13 C 3.604851 2.439501 1.444479 4.681058 12.135602 14 C 4.306040 3.385906 2.484681 3.791282 11.405736 15 C 4.321275 3.221995 2.890282 4.722100 12.159226 16 C 4.169276 3.707340 3.443521 5.697465 13.079408 17 C 4.781841 4.268607 4.399618 6.782638 13.938993 18 C 5.507296 4.474202 4.898452 7.038460 13.931749 19 C 5.556637 4.023380 4.467771 6.269189 13.091616 20 C 5.021321 3.378760 3.513254 5.122066 12.214706 21 C 5.750621 4.600733 3.783827 2.387731 9.956328 22 C 6.732830 5.837738 4.856956 1.341211 8.927715 23 C 8.492378 7.993348 6.836953 2.313760 7.791122 24 C 8.884096 8.029506 7.019163 1.350491 6.880860 25 C 10.308495 9.331943 8.382097 2.445198 5.405711 26 C 11.316866 10.499684 9.467412 3.730518 4.842078 27 C 12.636856 11.719588 10.736251 4.873589 3.516114 28 C 13.043363 11.907125 11.045757 5.078903 2.596188 29 C 12.183806 10.894682 10.134791 4.226141 3.520966 30 C 10.811265 9.574759 8.782979 2.838423 4.846073 31 C 14.449659 13.257971 12.429609 6.479672 1.163295 32 H 2.156018 2.101316 3.132557 8.939539 16.428786 33 H 2.151915 3.247424 2.139308 6.608391 14.082452 34 H 3.976676 4.082320 3.562997 5.891254 13.304869 35 H 6.310057 5.358441 5.899613 7.977833 14.641338 36 H 6.259876 4.757929 4.206123 2.561694 9.742798 37 H 9.223629 8.897243 7.686911 3.348693 7.724253 38 H 11.167991 10.559033 9.436487 4.088732 5.640861 39 H 13.439240 12.623447 11.590719 5.837873 3.494049 40 H 12.677377 11.239445 10.589071 4.862947 3.501841 41 H 10.209527 8.830525 8.146376 2.470359 5.665553 42 H 4.222653 2.499752 2.053816 4.770927 11.984803 43 H 4.024403 3.252497 2.087041 4.573589 11.862168 11 12 13 14 15 11 C 0.000000 12 C 2.095700 0.000000 13 C 3.474053 2.532563 0.000000 14 C 4.291837 3.243030 1.556194 0.000000 15 C 4.030781 3.651031 2.550968 1.574073 0.000000 16 C 4.087328 3.743483 3.551948 2.577556 1.399944 17 C 4.483380 4.693627 4.688195 3.854819 2.409748 18 C 4.873151 5.478091 5.081018 4.387926 2.814805 19 C 4.763076 5.350867 4.392248 3.840911 2.391641 20 C 4.355282 4.534596 3.147701 2.587270 1.398110 21 C 5.651480 4.646542 2.516335 1.480113 2.469388 22 C 6.819614 5.527118 3.568344 2.578482 3.686164 23 C 8.844964 7.213229 5.634077 4.771168 5.953430 24 C 9.028208 7.632242 5.685770 4.817721 5.857643 25 C 10.388086 9.061626 7.006343 6.184113 7.129567 26 C 11.505647 10.037854 8.119220 7.329397 8.356136 27 C 12.769590 11.363707 9.358673 8.587944 9.549585 28 C 13.032692 11.807988 9.633540 8.869694 9.692293 29 C 12.061656 10.995018 8.719285 7.953125 8.660696 30 C 10.718402 9.620779 7.377011 6.578088 7.328898 31 C 14.406196 13.219284 11.008807 10.265433 11.046210 32 H 1.080984 3.137807 4.461316 5.244616 4.774849 33 H 3.156031 1.079670 2.862302 3.349897 4.052212 34 H 4.250662 3.492740 3.772064 2.795774 2.175549 35 H 5.633746 6.421106 6.150921 5.471464 3.897524 36 H 5.930104 5.264302 2.945401 2.194949 2.694668 37 H 9.681934 7.940400 6.545700 5.721919 6.920507 38 H 11.483160 9.872031 8.151408 7.380810 8.504506 39 H 13.640208 12.150260 10.233361 9.479138 10.488886 40 H 12.447321 11.534673 9.179598 8.441667 9.019036 41 H 10.008986 9.074501 6.752741 5.958703 6.575836 42 H 3.754098 3.352403 1.087726 2.179099 2.835055 43 H 4.141316 2.809713 1.093217 2.158063 3.487002 16 17 18 19 20 16 C 0.000000 17 C 1.390919 0.000000 18 C 2.438663 1.402236 0.000000 19 C 2.754536 2.365291 1.374126 0.000000 20 C 2.408181 2.756323 2.408660 1.364491 0.000000 21 C 3.606199 4.760660 5.069012 4.311670 3.028155 22 C 4.602654 5.805430 6.231999 5.570512 4.350995 23 C 6.604846 7.841583 8.443947 7.926358 6.760181 24 C 6.697017 7.832783 8.211237 7.534507 6.396692 25 C 8.005282 9.059865 9.320167 8.580726 7.507837 26 C 9.153836 10.249115 10.598829 9.916734 8.831659 27 C 10.378843 11.415924 11.676670 10.950889 9.914852 28 C 10.600973 11.536463 11.630745 10.821893 9.863759 29 C 9.631294 10.498562 10.482058 9.614717 8.700642 30 C 8.300801 9.221213 9.272553 8.425154 7.449581 31 C 11.962462 12.852868 12.886444 12.057836 11.147398 32 H 4.730221 4.837307 5.059365 5.042297 4.893448 33 H 4.078479 5.181932 6.121453 6.040775 5.134066 34 H 1.082019 2.131145 3.403464 3.834614 3.403124 35 H 3.408314 2.153732 1.087643 2.175899 3.406467 36 H 3.984853 4.923103 4.925334 3.945978 2.712869 37 H 7.472744 8.717610 9.396487 8.943717 7.791987 38 H 9.212534 10.375265 10.858512 10.256797 9.132915 39 H 11.273009 12.336953 12.655988 11.965737 10.916859 40 H 10.028859 10.797073 10.642749 9.720720 8.895852 41 H 7.608579 8.456542 8.398018 7.490295 6.556581 42 H 4.042102 4.994790 5.088099 4.156808 2.921820 43 H 4.412812 5.643296 6.129170 5.455216 4.174249 21 22 23 24 25 21 C 0.000000 22 C 1.387300 0.000000 23 C 3.825524 2.452935 0.000000 24 C 3.552013 2.241037 1.397243 0.000000 25 C 4.825237 3.620102 2.554312 1.475372 0.000000 26 C 6.052598 4.756233 3.030410 2.516839 1.404989 27 C 7.249586 6.013322 4.417316 3.789416 2.429549 28 C 7.442739 6.357510 5.234035 4.284693 2.809527 29 C 6.486458 5.561457 4.976865 3.769036 2.428563 30 C 5.118868 4.173811 3.798070 2.487569 1.405588 31 C 8.823851 7.773772 6.641788 5.717569 4.242420 32 H 6.570080 7.791791 9.877965 10.012774 11.350603 33 H 4.661854 5.295866 6.669926 7.264781 8.719044 34 H 3.921777 4.697447 6.411393 6.727183 8.101538 35 H 6.104350 7.234902 9.408019 9.142332 10.195382 36 H 1.083153 2.089380 4.485655 3.888685 4.938699 37 H 4.873306 3.516033 1.080527 2.229460 2.937310 38 H 6.239696 4.875104 2.726550 2.751761 2.167667 39 H 8.187729 6.905550 5.073951 4.665898 3.413167 40 H 6.962510 6.199037 5.921548 4.637111 3.412332 41 H 4.480532 3.775058 4.067684 2.673946 2.149391 42 H 2.708500 3.877164 6.084706 5.897676 7.090400 43 H 2.803534 3.484830 5.200997 5.391447 6.713919 26 27 28 29 30 26 C 0.000000 27 C 1.388480 0.000000 28 C 2.418047 1.404916 0.000000 29 C 2.792769 2.429454 1.405085 0.000000 30 C 2.419445 2.794921 2.419291 1.388309 0.000000 31 C 3.727726 2.458394 1.432894 2.461163 3.730226 32 H 12.501288 13.746908 13.958111 12.941679 11.614270 33 H 9.583826 10.940310 11.501326 10.796712 9.420792 34 H 9.140013 10.420591 10.780699 9.921059 8.569008 35 H 11.476440 12.511786 12.410164 11.239272 10.080491 36 H 6.271989 7.341907 7.330344 6.228737 4.929669 37 H 2.893452 4.229162 5.279463 5.307387 4.314994 38 H 1.084724 2.132458 3.393145 3.877347 3.409731 39 H 2.151208 1.084448 2.158531 3.411037 3.879349 40 H 3.877305 3.410825 2.158318 1.084552 2.150512 41 H 3.397432 3.878361 3.405020 2.150305 1.083511 42 H 8.282583 9.435749 9.564363 8.554645 7.268083 43 H 7.709011 8.968270 9.352627 8.554152 7.225823 31 32 33 34 35 31 C 0.000000 32 H 15.316245 0.000000 33 H 12.925077 4.169876 0.000000 34 H 12.169959 4.974371 3.583831 0.000000 35 H 13.625181 5.652311 7.087734 4.277347 0.000000 36 H 8.648269 6.750217 5.451621 4.537627 5.904994 37 H 6.614918 10.731614 7.292806 7.174727 10.349141 38 H 4.588971 12.511528 9.313738 9.072960 11.766709 39 H 2.676513 14.637810 11.662108 11.249137 13.496246 40 H 2.680255 13.274652 11.423621 10.418262 11.339721 41 H 4.608611 10.857724 8.984034 7.988006 9.186907 42 H 10.889855 4.597021 3.851872 4.496057 6.118911 43 H 10.732381 5.169636 2.807838 4.442105 7.206478 36 37 38 39 40 36 H 0.000000 37 H 5.563870 0.000000 38 H 6.630109 2.227868 0.000000 39 H 8.344643 4.675909 2.456863 0.000000 40 H 6.548089 6.331535 4.961843 4.304799 0.000000 41 H 4.115901 4.794671 4.302361 4.962800 2.484412 42 H 2.723207 7.057114 8.441651 10.360348 8.903730 43 H 3.386804 6.027255 7.648706 9.779879 9.100370 41 42 43 41 H 0.000000 42 H 6.545775 0.000000 43 H 6.730591 1.787709 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): 0.3320464 0.0572534 0.0543262 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 2799.0512242806 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2799.0028976025 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27449.chk" B after Tr= -0.002594 0.001648 -0.000929 Rot= 1.000000 -0.000029 0.000013 0.000103 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1754.77272956 A.U. after 8 cycles NFock= 8 Conv=0.96D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001619 -0.000000661 0.000010921 2 9 0.000002741 0.000006404 0.000001971 3 9 -0.000001545 -0.000006266 0.000012996 4 8 0.000033072 0.000012222 0.000005818 5 1 -0.000033691 -0.000010636 -0.000006227 6 7 0.000012184 0.000051358 -0.000011200 7 7 -0.000029607 -0.000027938 0.000072819 8 7 0.000030642 0.000075457 -0.000050511 9 7 0.000005283 -0.000012732 -0.000003081 10 7 0.000006839 0.000004672 0.000001763 11 6 0.000008248 -0.000065712 -0.000025305 12 6 -0.000028130 -0.000030377 0.000009689 13 6 0.000046994 -0.000001292 -0.000022581 14 6 0.000018843 -0.000016052 0.000071206 15 6 -0.000047153 0.000022506 -0.000029842 16 6 0.000011138 0.000001292 0.000006156 17 6 0.000001535 -0.000027406 -0.000010464 18 6 0.000008505 0.000021524 0.000023046 19 6 0.000009534 -0.000008724 -0.000013540 20 6 -0.000009848 0.000010520 0.000004881 21 6 0.000010053 -0.000011106 -0.000052326 22 6 -0.000024977 0.000017563 0.000021710 23 6 -0.000001271 -0.000003213 -0.000011029 24 6 0.000005543 0.000002175 -0.000014339 25 6 -0.000004597 -0.000003994 0.000007530 26 6 0.000003995 0.000006418 0.000000505 27 6 -0.000000782 0.000003737 -0.000001159 28 6 0.000008173 0.000002010 -0.000002294 29 6 0.000002164 -0.000001563 -0.000002364 30 6 -0.000011686 -0.000002853 0.000001306 31 6 -0.000015754 -0.000008138 0.000001798 32 1 0.000001106 0.000004005 0.000000375 33 1 0.000006628 0.000000762 0.000003624 34 1 -0.000012205 -0.000004342 -0.000001124 35 1 -0.000007778 -0.000004160 -0.000003258 36 1 0.000010309 0.000006350 0.000003301 37 1 -0.000006315 0.000002085 0.000006562 38 1 0.000007999 -0.000004145 -0.000001746 39 1 0.000000360 -0.000001318 0.000002722 40 1 -0.000000983 0.000002562 0.000000543 41 1 0.000001703 0.000001281 -0.000003122 42 1 -0.000008163 0.000007022 0.000000033 43 1 -0.000010726 -0.000009296 -0.000005765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075457 RMS 0.000019749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067120 RMS 0.000010387 Search for a local minimum. Step number 13 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 DE= -2.77D-07 DEPred=-1.91D-07 R= 1.45D+00 Trust test= 1.45D+00 RLast= 7.02D-03 DXMaxT set to 7.11D-02 ITU= 0 0 0 0 1 -1 1 0 1 -1 -1 0 0 Eigenvalues --- 0.00103 0.00494 0.00561 0.00987 0.01092 Eigenvalues --- 0.01186 0.01432 0.01453 0.01511 0.01642 Eigenvalues --- 0.01732 0.01756 0.01820 0.01944 0.01999 Eigenvalues --- 0.02012 0.02025 0.02085 0.02087 0.02100 Eigenvalues --- 0.02126 0.02130 0.02136 0.02155 0.02160 Eigenvalues --- 0.02166 0.02193 0.02208 0.02253 0.02263 Eigenvalues --- 0.02416 0.02425 0.02510 0.03008 0.03662 Eigenvalues --- 0.04390 0.05188 0.05573 0.07208 0.07642 Eigenvalues --- 0.07809 0.08648 0.09437 0.12838 0.15351 Eigenvalues --- 0.15939 0.15972 0.15990 0.15999 0.16000 Eigenvalues --- 0.16002 0.16008 0.16037 0.16105 0.16212 Eigenvalues --- 0.16636 0.20873 0.22040 0.22960 0.23177 Eigenvalues --- 0.23343 0.23412 0.23619 0.23732 0.23968 Eigenvalues --- 0.24144 0.24622 0.24871 0.24918 0.24964 Eigenvalues --- 0.24985 0.25000 0.25023 0.25852 0.26006 Eigenvalues --- 0.26143 0.26541 0.31451 0.32308 0.33868 Eigenvalues --- 0.34352 0.34982 0.35000 0.35147 0.35364 Eigenvalues --- 0.35373 0.35393 0.35448 0.35550 0.35746 Eigenvalues --- 0.35825 0.35915 0.36015 0.37221 0.38640 Eigenvalues --- 0.40091 0.40566 0.41148 0.41871 0.42520 Eigenvalues --- 0.43522 0.44129 0.44224 0.44767 0.44803 Eigenvalues --- 0.45728 0.46080 0.46104 0.47584 0.48693 Eigenvalues --- 0.48948 0.49768 0.50184 0.51174 0.52008 Eigenvalues --- 0.52919 0.53182 0.54897 0.55243 0.56008 Eigenvalues --- 0.59019 0.61434 1.25603 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-4.92494916D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.97065 -0.32937 -0.59242 -0.27252 -0.13475 RFO-DIIS coefs: 0.13631 0.35566 -0.05782 -0.07574 0.00000 Iteration 1 RMS(Cart)= 0.00412778 RMS(Int)= 0.00000700 Iteration 2 RMS(Cart)= 0.00001151 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.39871 0.00001 0.00008 -0.00001 0.00008 3.39878 R2 3.23317 -0.00001 -0.00003 0.00000 -0.00003 3.23314 R3 2.54833 -0.00001 0.00004 -0.00002 0.00002 2.54835 R4 2.58686 0.00000 -0.00004 0.00005 0.00001 2.58686 R5 1.83010 0.00004 -0.00008 0.00009 0.00001 1.83011 R6 2.69188 -0.00000 0.00004 0.00005 0.00010 2.69197 R7 2.58213 -0.00004 -0.00001 -0.00007 -0.00008 2.58205 R8 2.49538 0.00001 0.00014 -0.00006 0.00008 2.49546 R9 2.57714 -0.00007 -0.00016 -0.00002 -0.00018 2.57696 R10 2.50128 0.00004 0.00010 0.00000 0.00010 2.50138 R11 2.56280 0.00002 -0.00015 0.00010 -0.00005 2.56274 R12 2.72967 -0.00000 0.00007 -0.00006 0.00002 2.72969 R13 2.53452 -0.00001 0.00014 -0.00007 0.00007 2.53459 R14 2.55206 -0.00001 -0.00009 0.00002 -0.00007 2.55199 R15 2.19831 0.00000 -0.00000 -0.00000 -0.00000 2.19831 R16 2.04276 0.00000 -0.00000 -0.00000 -0.00000 2.04276 R17 2.04028 0.00000 -0.00000 -0.00001 -0.00001 2.04027 R18 2.94078 0.00003 0.00024 -0.00002 0.00022 2.94100 R19 2.05551 0.00000 -0.00006 0.00005 -0.00001 2.05550 R20 2.06588 -0.00000 -0.00003 -0.00001 -0.00004 2.06584 R21 2.97457 0.00004 -0.00055 0.00038 -0.00018 2.97439 R22 2.79701 -0.00003 0.00006 -0.00006 -0.00000 2.79701 R23 2.64551 -0.00000 -0.00001 0.00000 -0.00001 2.64550 R24 2.64204 -0.00000 0.00001 0.00002 0.00004 2.64208 R25 2.62846 -0.00000 -0.00004 0.00002 -0.00002 2.62843 R26 2.04472 0.00000 0.00003 -0.00003 -0.00000 2.04472 R27 2.64984 0.00002 0.00004 -0.00002 0.00001 2.64986 R28 2.59672 -0.00001 -0.00002 0.00001 -0.00001 2.59671 R29 2.05535 0.00000 -0.00001 0.00001 -0.00000 2.05534 R30 2.57852 -0.00001 -0.00000 -0.00001 -0.00001 2.57850 R31 2.62162 0.00002 -0.00014 0.00008 -0.00005 2.62156 R32 2.04686 0.00001 -0.00002 0.00001 -0.00001 2.04685 R33 2.64041 -0.00001 0.00006 -0.00003 0.00003 2.64043 R34 2.04190 0.00000 0.00001 0.00000 0.00001 2.04191 R35 2.78805 0.00001 -0.00003 0.00002 -0.00002 2.78803 R36 2.65505 -0.00000 -0.00001 -0.00001 -0.00001 2.65503 R37 2.65618 -0.00000 -0.00001 -0.00000 -0.00001 2.65617 R38 2.62385 0.00000 0.00002 -0.00001 0.00001 2.62385 R39 2.04983 0.00001 0.00000 0.00001 0.00001 2.04984 R40 2.65491 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R41 2.04931 0.00000 -0.00001 0.00001 -0.00000 2.04931 R42 2.65523 0.00000 -0.00000 0.00001 0.00001 2.65523 R43 2.70778 0.00000 0.00002 -0.00001 0.00001 2.70779 R44 2.62352 -0.00000 0.00001 -0.00001 -0.00000 2.62352 R45 2.04951 0.00000 -0.00001 0.00000 -0.00000 2.04951 R46 2.04754 0.00000 0.00001 0.00000 0.00001 2.04755 A1 1.54723 0.00000 -0.00001 0.00002 0.00001 1.54724 A2 1.89467 0.00001 -0.00001 0.00009 0.00008 1.89474 A3 1.78899 -0.00000 -0.00001 -0.00001 -0.00001 1.78898 A4 1.78196 0.00000 -0.00005 0.00003 -0.00001 1.78194 A5 1.91245 0.00001 0.00017 -0.00009 0.00008 1.91253 A6 2.10464 0.00000 0.00015 -0.00003 0.00012 2.10476 A7 2.25889 -0.00002 -0.00009 0.00005 -0.00006 2.25884 A8 1.96746 0.00000 -0.00006 0.00003 -0.00003 1.96743 A9 2.01433 0.00000 -0.00002 0.00001 -0.00001 2.01432 A10 2.14833 0.00000 0.00001 0.00001 0.00002 2.14834 A11 2.12051 -0.00000 0.00001 -0.00002 -0.00001 2.12050 A12 1.92691 -0.00001 -0.00008 0.00004 -0.00004 1.92687 A13 2.21890 0.00001 0.00034 -0.00018 0.00016 2.21906 A14 2.13734 0.00000 -0.00027 0.00015 -0.00012 2.13722 A15 1.95027 0.00001 -0.00043 0.00023 -0.00020 1.95007 A16 1.87742 0.00000 0.00000 0.00009 0.00009 1.87751 A17 1.91781 -0.00000 0.00008 -0.00010 -0.00002 1.91779 A18 1.91537 -0.00001 -0.00003 0.00002 -0.00001 1.91536 A19 1.88154 -0.00001 0.00010 -0.00015 -0.00005 1.88148 A20 1.92175 0.00001 0.00028 -0.00008 0.00020 1.92195 A21 1.82569 -0.00001 -0.00038 0.00025 -0.00013 1.82556 A22 1.94330 0.00001 0.00011 0.00001 0.00012 1.94342 A23 1.95391 0.00001 -0.00007 -0.00001 -0.00008 1.95383 A24 1.90522 0.00000 -0.00028 0.00017 -0.00010 1.90511 A25 1.95331 0.00002 0.00032 -0.00022 0.00010 1.95341 A26 1.88260 -0.00003 0.00028 -0.00019 0.00009 1.88269 A27 2.09509 0.00002 0.00012 -0.00000 0.00012 2.09521 A28 2.11043 -0.00003 -0.00012 0.00000 -0.00012 2.11030 A29 2.07314 0.00001 -0.00004 0.00000 -0.00003 2.07311 A30 2.08410 -0.00001 -0.00000 -0.00000 -0.00000 2.08410 A31 2.12813 0.00001 0.00005 0.00001 0.00005 2.12819 A32 2.06826 -0.00000 -0.00003 -0.00001 -0.00004 2.06822 A33 2.07002 0.00001 -0.00004 0.00004 0.00000 2.07003 A34 2.08855 -0.00000 -0.00003 -0.00001 -0.00003 2.08852 A35 2.12298 -0.00000 0.00006 -0.00003 0.00003 2.12301 A36 2.03929 0.00001 -0.00004 0.00004 -0.00001 2.03929 A37 2.08089 -0.00001 -0.00002 -0.00003 -0.00004 2.08085 A38 2.16092 0.00000 0.00008 -0.00001 0.00006 2.16099 A39 2.14969 -0.00001 -0.00001 -0.00002 -0.00003 2.14965 A40 2.07041 -0.00001 -0.00009 0.00003 -0.00005 2.07036 A41 2.11814 0.00001 0.00001 -0.00002 -0.00000 2.11813 A42 2.09309 -0.00000 0.00006 -0.00001 0.00006 2.09315 A43 2.23553 0.00003 -0.00021 0.00015 -0.00006 2.23548 A44 2.04140 -0.00001 -0.00006 0.00003 -0.00002 2.04137 A45 2.00624 -0.00001 0.00026 -0.00018 0.00008 2.00632 A46 1.95887 -0.00000 -0.00000 -0.00002 -0.00002 1.95885 A47 2.19214 0.00000 -0.00002 0.00004 0.00002 2.19216 A48 2.13114 0.00000 0.00002 -0.00002 0.00001 2.13115 A49 1.94913 -0.00000 -0.00001 -0.00002 -0.00003 1.94910 A50 2.10346 0.00001 0.00015 0.00001 0.00016 2.10362 A51 2.23052 -0.00001 -0.00015 0.00001 -0.00014 2.23038 A52 2.00200 0.00000 0.00007 -0.00000 0.00007 2.00207 A53 2.09033 0.00000 0.00009 -0.00001 0.00008 2.09042 A54 2.19078 -0.00001 -0.00016 0.00001 -0.00016 2.19062 A55 2.12556 -0.00000 -0.00005 -0.00001 -0.00007 2.12550 A56 2.08380 -0.00000 0.00001 0.00001 0.00002 2.08382 A57 2.07382 0.00000 0.00005 0.00000 0.00005 2.07387 A58 2.10927 -0.00000 -0.00003 0.00000 -0.00003 2.10924 A59 2.10356 -0.00000 -0.00005 -0.00002 -0.00006 2.10350 A60 2.07032 0.00000 0.00007 0.00001 0.00008 2.07040 A61 2.09279 0.00000 -0.00002 0.00000 -0.00002 2.09278 A62 2.10133 0.00000 0.00004 -0.00002 0.00002 2.10135 A63 2.08905 -0.00000 -0.00002 0.00001 -0.00000 2.08905 A64 2.08860 -0.00000 0.00005 -0.00001 0.00004 2.08864 A65 2.09544 -0.00000 -0.00002 0.00000 -0.00002 2.09542 A66 2.09914 0.00000 -0.00003 0.00001 -0.00002 2.09912 A67 2.09458 -0.00000 -0.00003 0.00001 -0.00002 2.09456 A68 2.08832 0.00000 -0.00001 0.00001 0.00000 2.08832 A69 2.10029 0.00000 0.00003 -0.00001 0.00002 2.10031 A70 2.10730 0.00000 -0.00002 -0.00001 -0.00002 2.10728 A71 2.07451 -0.00000 -0.00001 0.00001 0.00000 2.07451 A72 2.10138 0.00000 0.00002 -0.00001 0.00002 2.10140 A73 3.13985 0.00001 0.00028 -0.00015 0.00014 3.13999 A74 3.14096 0.00001 -0.00025 0.00091 0.00066 3.14162 D1 -0.00510 -0.00000 -0.00024 0.00019 -0.00005 -0.00515 D2 3.08843 -0.00000 -0.00022 0.00013 -0.00009 3.08834 D3 -0.00236 0.00000 0.00013 -0.00017 -0.00004 -0.00240 D4 3.12687 -0.00000 -0.00067 -0.00013 -0.00080 3.12607 D5 -2.94186 0.00001 -0.00036 -0.00002 -0.00038 -2.94224 D6 -0.88634 0.00001 -0.00085 0.00033 -0.00052 -0.88686 D7 1.22264 -0.00001 -0.00047 0.00009 -0.00038 1.22227 D8 0.00321 0.00000 0.00016 -0.00015 0.00001 0.00321 D9 3.13831 0.00000 -0.00009 0.00020 0.00011 3.13842 D10 -0.01168 -0.00001 0.00027 -0.00027 0.00001 -0.01167 D11 3.12076 0.00001 -0.00083 0.00054 -0.00029 3.12047 D12 -0.01326 -0.00001 0.00065 -0.00062 0.00002 -0.01324 D13 -3.03785 -0.00000 -0.00101 -0.00009 -0.00109 -3.03895 D14 0.00626 0.00000 -0.00051 0.00049 -0.00002 0.00624 D15 -3.12895 0.00000 -0.00026 0.00014 -0.00012 -3.12907 D16 0.01654 0.00001 -0.00061 0.00059 -0.00002 0.01652 D17 -3.11641 -0.00000 0.00043 -0.00017 0.00026 -3.11615 D18 3.02767 0.00001 0.00126 -0.00002 0.00124 3.02891 D19 -0.10528 -0.00000 0.00230 -0.00078 0.00152 -0.10376 D20 1.75630 -0.00000 0.00112 -0.00037 0.00075 1.75705 D21 -0.34703 0.00000 0.00141 -0.00059 0.00082 -0.34621 D22 -2.43909 -0.00001 0.00102 -0.00048 0.00054 -2.43855 D23 -1.24242 -0.00000 -0.00092 0.00030 -0.00063 -1.24304 D24 2.93743 0.00000 -0.00064 0.00008 -0.00055 2.93688 D25 0.84538 -0.00001 -0.00102 0.00019 -0.00084 0.84454 D26 0.01145 0.00000 0.00029 -0.00016 0.00013 0.01158 D27 -3.08401 0.00000 0.00026 -0.00010 0.00016 -3.08384 D28 -0.01365 0.00000 -0.00019 0.00003 -0.00016 -0.01381 D29 3.13980 0.00000 0.00012 0.00011 0.00023 3.14003 D30 1.17447 -0.00000 -0.00024 0.00001 -0.00023 1.17424 D31 -0.90692 -0.00001 -0.00003 -0.00022 -0.00025 -0.90716 D32 -2.98964 0.00001 -0.00039 0.00004 -0.00035 -2.99000 D33 -3.02769 -0.00000 -0.00053 0.00028 -0.00025 -3.02794 D34 1.17411 -0.00001 -0.00031 0.00005 -0.00026 1.17384 D35 -0.90862 0.00001 -0.00068 0.00031 -0.00037 -0.90899 D36 -0.93457 -0.00000 -0.00015 0.00010 -0.00005 -0.93462 D37 -3.01596 -0.00001 0.00007 -0.00013 -0.00006 -3.01602 D38 1.18450 0.00001 -0.00030 0.00013 -0.00017 1.18433 D39 -0.08451 -0.00000 -0.00013 -0.00014 -0.00027 -0.08478 D40 -3.12269 -0.00000 0.00027 -0.00018 0.00009 -3.12260 D41 1.92234 -0.00001 -0.00070 0.00027 -0.00042 1.92192 D42 -1.11584 -0.00001 -0.00029 0.00023 -0.00006 -1.11591 D43 -2.23480 0.00000 -0.00031 -0.00000 -0.00031 -2.23511 D44 1.01021 0.00000 0.00010 -0.00005 0.00005 1.01026 D45 0.16678 -0.00000 0.00124 -0.00057 0.00067 0.16745 D46 -2.98045 0.00000 0.00057 -0.00009 0.00048 -2.97996 D47 -1.87659 -0.00001 0.00156 -0.00073 0.00082 -1.87577 D48 1.25937 -0.00001 0.00089 -0.00025 0.00063 1.26000 D49 2.31060 -0.00001 0.00152 -0.00070 0.00083 2.31143 D50 -0.83663 -0.00000 0.00085 -0.00021 0.00064 -0.83599 D51 -3.06468 0.00001 0.00053 -0.00013 0.00040 -3.06428 D52 -0.00314 0.00001 0.00071 -0.00015 0.00055 -0.00259 D53 -0.02430 0.00000 0.00013 -0.00009 0.00004 -0.02426 D54 3.03723 0.00000 0.00030 -0.00011 0.00019 3.03743 D55 0.02746 -0.00001 -0.00061 0.00009 -0.00052 0.02695 D56 3.11016 -0.00000 -0.00084 0.00026 -0.00059 3.10957 D57 -3.01199 -0.00001 -0.00022 0.00005 -0.00017 -3.01216 D58 0.07070 -0.00000 -0.00045 0.00021 -0.00024 0.07046 D59 -3.13480 0.00000 0.00022 -0.00014 0.00008 -3.13472 D60 -0.05474 -0.00000 0.00024 -0.00013 0.00011 -0.05463 D61 0.08410 -0.00000 0.00005 -0.00012 -0.00007 0.08403 D62 -3.11903 -0.00000 0.00006 -0.00010 -0.00004 -3.11907 D63 -3.11885 0.00000 -0.00025 0.00023 -0.00002 -3.11887 D64 0.08929 0.00000 -0.00052 0.00028 -0.00024 0.08905 D65 0.08492 0.00000 -0.00026 0.00021 -0.00005 0.08487 D66 -2.99013 0.00000 -0.00053 0.00027 -0.00027 -2.99039 D67 -0.03757 -0.00000 -0.00008 -0.00008 -0.00016 -0.03773 D68 3.03412 -0.00000 0.00020 -0.00014 0.00006 3.03418 D69 3.04134 0.00001 0.00019 0.00004 0.00024 3.04158 D70 -0.03971 0.00001 0.00044 -0.00013 0.00031 -0.03939 D71 0.06079 0.00001 -0.00073 0.00058 -0.00016 0.06064 D72 -3.13333 0.00001 -0.00070 0.00051 -0.00020 -3.13352 D73 -3.07526 0.00000 -0.00007 0.00010 0.00003 -3.07523 D74 0.01381 0.00000 -0.00004 0.00003 -0.00001 0.01379 D75 0.00955 -0.00000 -0.00000 0.00012 0.00012 0.00966 D76 3.13849 -0.00000 -0.00033 0.00003 -0.00029 3.13820 D77 -3.11857 0.00000 0.00087 0.00007 0.00095 -3.11763 D78 0.01037 0.00000 0.00055 -0.00001 0.00053 0.01091 D79 -3.04713 0.00001 0.00550 0.00042 0.00593 -3.04121 D80 0.09365 0.00001 0.00546 0.00042 0.00588 0.09953 D81 0.10770 0.00001 0.00584 0.00052 0.00636 0.11406 D82 -3.03471 0.00001 0.00580 0.00051 0.00631 -3.02840 D83 -3.13762 0.00000 0.00024 -0.00000 0.00024 -3.13738 D84 0.01342 0.00000 0.00075 0.00004 0.00079 0.01421 D85 0.00478 0.00000 0.00029 0.00000 0.00029 0.00507 D86 -3.12737 0.00000 0.00079 0.00005 0.00084 -3.12653 D87 3.13792 -0.00000 -0.00023 0.00000 -0.00023 3.13769 D88 -0.00307 -0.00000 -0.00022 -0.00000 -0.00022 -0.00330 D89 -0.00446 -0.00000 -0.00027 0.00000 -0.00027 -0.00473 D90 3.13773 -0.00000 -0.00026 -0.00001 -0.00027 3.13746 D91 -0.00168 -0.00000 -0.00009 0.00001 -0.00008 -0.00177 D92 -3.14001 0.00000 0.00007 0.00002 0.00009 -3.13992 D93 3.13064 -0.00000 -0.00059 -0.00003 -0.00063 3.13001 D94 -0.00769 -0.00000 -0.00043 -0.00003 -0.00045 -0.00814 D95 -0.00179 -0.00000 -0.00011 -0.00002 -0.00014 -0.00193 D96 3.14152 -0.00000 -0.00003 -0.00004 -0.00007 3.14145 D97 3.13656 -0.00000 -0.00028 -0.00003 -0.00031 3.13625 D98 -0.00332 -0.00000 -0.00019 -0.00005 -0.00024 -0.00355 D99 0.00210 0.00000 0.00013 0.00002 0.00015 0.00226 D100 -3.14021 0.00000 0.00010 0.00000 0.00010 -3.14011 D101 -3.14121 0.00000 0.00004 0.00004 0.00008 -3.14113 D102 -0.00034 0.00000 0.00001 0.00002 0.00003 -0.00031 D103 0.00106 -0.00000 0.00007 -0.00001 0.00006 0.00111 D104 -3.14114 0.00000 0.00006 -0.00000 0.00005 -3.14109 D105 -3.13981 0.00000 0.00010 0.00001 0.00011 -3.13970 D106 0.00118 0.00000 0.00009 0.00002 0.00011 0.00128 Item Value Threshold Converged? Maximum Force 0.000067 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.025754 0.000006 NO RMS Displacement 0.004128 0.000004 NO Predicted change in Energy=-2.260563D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.213353 5.310970 7.775017 2 9 0 -0.094782 7.429525 1.218127 3 9 0 2.951001 10.163213 4.844358 4 8 0 2.658620 5.910339 5.050629 5 1 0 1.704962 5.741735 5.046973 6 7 0 4.941411 6.142042 1.568572 7 7 0 4.867303 8.184856 2.564931 8 7 0 4.703618 7.191808 3.485072 9 7 0 1.850785 7.698371 8.789010 10 7 0 -0.095041 9.183603 16.011508 11 6 0 5.009275 7.500714 1.440697 12 6 0 4.739606 5.986612 2.864315 13 6 0 4.385487 7.507151 4.858353 14 6 0 2.870352 7.314981 5.157583 15 6 0 2.028379 8.104511 4.087473 16 6 0 1.286253 7.407836 3.126368 17 6 0 0.621874 8.116462 2.130841 18 6 0 0.622123 9.518385 2.100851 19 6 0 1.393797 10.158952 3.040211 20 6 0 2.103657 9.497858 3.999832 21 6 0 2.501675 7.829684 6.495450 22 6 0 2.177705 7.103496 7.632207 23 6 0 1.784540 5.474187 9.423249 24 6 0 1.640136 6.815083 9.788587 25 6 0 1.273050 7.302633 11.131806 26 6 0 1.160369 6.432925 12.229478 27 6 0 0.808746 6.912036 13.484349 28 6 0 0.562986 8.283168 13.667058 29 6 0 0.677423 9.161673 12.576458 30 6 0 1.029170 8.673294 11.325395 31 6 0 0.199734 8.781091 14.960629 32 1 0 5.173217 7.996994 0.494468 33 1 0 4.607400 5.056597 3.396548 34 1 0 1.270602 6.326593 3.088519 35 1 0 -0.022700 10.034496 1.393182 36 1 0 2.482751 8.905519 6.619655 37 1 0 1.645944 4.600308 10.043471 38 1 0 1.356068 5.372230 12.114285 39 1 0 0.725395 6.234393 14.326893 40 1 0 0.488983 10.220289 12.718144 41 1 0 1.119691 9.345103 10.480122 42 1 0 4.665383 8.544048 5.030533 43 1 0 4.944698 6.850238 5.529786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.266951 0.000000 3 F 5.716392 5.468034 0.000000 4 O 2.824853 4.957541 4.267900 0.000000 5 H 2.808246 4.554972 4.598166 0.968454 0.000000 6 N 6.830296 5.209958 5.555387 4.170077 4.768031 7 N 6.515187 5.196796 3.575178 4.028698 4.704229 8 N 5.304960 5.312267 3.707906 2.876656 3.678883 9 N 2.619030 7.821495 4.779770 4.221984 4.225226 10 N 9.389661 14.897010 11.616507 11.765958 11.632175 11 C 7.261940 5.109403 4.786470 4.592002 5.197856 12 C 5.563582 5.306905 4.956175 3.019320 3.746068 13 C 4.248330 5.773221 3.018710 2.359841 3.215196 14 C 3.361350 4.931982 2.866537 1.424531 1.960987 15 C 4.629910 3.632708 2.379571 2.477753 2.570593 16 C 5.183272 2.355655 3.648970 2.797976 2.576807 17 C 6.500794 1.348527 4.120340 4.188135 3.913596 18 C 7.240892 2.378338 3.655996 5.085912 4.910729 19 C 6.825906 3.603559 2.383244 4.867471 4.861659 20 C 5.638624 4.104756 1.368910 3.779212 3.919683 21 C 2.839778 5.895070 2.893675 2.407493 2.663150 22 C 1.798558 6.812556 4.210933 2.884345 2.959952 23 C 1.710903 8.641714 6.656864 4.480407 4.385169 24 C 2.577867 8.765858 6.113406 4.929921 4.862015 25 C 4.014837 10.008402 7.108476 6.390539 6.296677 26 C 4.712725 11.127375 8.465306 7.352124 7.236208 27 C 6.093669 12.310336 9.476753 8.692127 8.565170 28 C 6.802486 12.495490 9.331517 9.179589 9.059187 29 C 6.343566 11.515569 8.121429 8.434122 8.333365 30 C 5.031172 10.245346 6.922220 7.047107 6.961991 31 C 8.229788 13.811946 10.574435 10.606387 10.477785 32 H 8.305535 5.347664 5.343435 5.606776 6.151446 33 H 4.996715 5.699721 5.560335 2.694922 3.408439 34 H 4.887079 2.564975 4.541626 2.439208 2.089562 35 H 8.248603 2.611842 4.557421 6.129850 5.895999 36 H 3.785264 6.164312 2.225472 3.385834 3.617709 37 H 2.443947 9.429809 7.725274 5.260244 5.125557 38 H 4.423565 11.183187 8.851505 7.202876 7.085560 39 H 6.781873 13.188661 10.502733 9.481109 9.344473 40 H 7.177002 11.848188 8.249927 9.059458 8.965653 41 H 4.978746 9.535667 5.982043 6.606459 6.545679 42 H 4.898718 6.199659 2.365473 3.311182 4.076434 43 H 3.856248 6.657502 3.926887 2.517768 3.458001 6 7 8 9 10 6 N 0.000000 7 N 2.274052 0.000000 8 N 2.198073 1.363670 0.000000 9 N 8.006801 6.933629 6.043759 0.000000 10 N 15.595362 14.367768 13.561193 7.626049 0.000000 11 C 1.366363 1.323672 2.090052 8.000802 15.530443 12 C 1.320542 2.222209 1.356146 6.810098 14.368133 13 C 3.604890 2.439510 1.444489 4.680957 12.135835 14 C 4.306515 3.386198 2.484618 3.791276 11.405832 15 C 4.322257 3.222434 2.890124 4.722387 12.159603 16 C 4.170029 3.707141 3.442923 5.698125 13.080067 17 C 4.782560 4.268112 4.398813 6.783527 13.940074 18 C 5.508109 4.473837 4.897716 7.039427 13.933154 19 C 5.557594 4.023455 4.467299 6.269928 13.092841 20 C 5.022487 3.379446 3.513209 5.122336 12.215293 21 C 5.751050 4.601230 3.783889 2.387744 9.956475 22 C 6.732766 5.837856 4.856621 1.341248 8.927760 23 C 8.491632 7.992977 6.836168 2.313794 7.790875 24 C 8.883696 8.029452 7.018629 1.350453 6.880804 25 C 10.308214 9.332112 8.381743 2.445215 5.405665 26 C 11.315291 10.498290 9.465472 3.730261 4.842110 27 C 12.635567 11.718603 10.734703 4.873436 3.516159 28 C 13.043328 11.907730 11.045757 5.078953 2.596194 29 C 12.184963 10.896786 10.136268 4.226440 3.520901 30 C 10.812422 9.576824 8.784477 2.838798 4.846020 31 C 14.449750 13.258772 12.429771 6.479748 1.163294 32 H 2.155988 2.101355 3.132501 8.940200 16.429885 33 H 2.152034 3.247328 2.139209 6.607310 14.081276 34 H 3.977328 4.082100 3.562506 5.891858 13.305305 35 H 6.310655 5.357826 5.898725 7.979079 14.643247 36 H 6.260611 4.758805 4.206503 2.561775 9.743164 37 H 9.222850 8.896892 7.686211 3.348676 7.723670 38 H 11.165095 10.556031 9.432935 4.088169 5.640977 39 H 13.437190 12.621547 11.588269 5.837626 3.494121 40 H 12.679479 11.242794 10.591717 4.863401 3.501720 41 H 10.211801 8.834083 8.149352 2.471049 5.665499 42 H 4.222676 2.499796 2.053890 4.771089 11.985511 43 H 4.024024 3.252316 2.087019 4.573201 11.862126 11 12 13 14 15 11 C 0.000000 12 C 2.095689 0.000000 13 C 3.474122 2.532514 0.000000 14 C 4.292403 3.243108 1.556311 0.000000 15 C 4.031840 3.651351 2.550892 1.573979 0.000000 16 C 4.087909 3.743554 3.551745 2.577562 1.399940 17 C 4.483829 4.693609 4.687789 3.854762 2.409732 18 C 4.873797 5.478135 5.080530 4.387839 2.814829 19 C 4.764069 5.351056 4.391799 3.840788 2.391690 20 C 4.356647 4.535027 3.147494 2.587114 1.398128 21 C 5.652150 4.646546 2.516518 1.480112 2.469391 22 C 6.819851 5.526623 3.568124 2.578421 3.686390 23 C 8.844595 7.212116 5.633485 4.771103 5.953870 24 C 9.028203 7.631424 5.685343 4.817627 5.857991 25 C 10.388272 9.060923 7.006091 6.184082 7.129948 26 C 11.504436 10.035757 8.117194 7.328968 8.357026 27 C 12.768733 11.361919 9.357086 8.587644 9.550434 28 C 13.033251 11.807523 9.633640 8.869752 9.692664 29 C 12.063536 10.995821 8.721029 7.953548 8.660574 30 C 10.720235 9.621615 7.378848 6.578517 7.328673 31 C 14.406930 13.218940 11.009062 10.265545 11.046593 32 H 1.080981 3.137806 4.461385 5.245280 4.776113 33 H 3.156036 1.079666 2.862050 3.349459 4.051975 34 H 4.251064 3.492827 3.772074 2.795914 2.175576 35 H 5.634100 6.420994 6.150366 5.471401 3.897560 36 H 5.931138 5.264598 2.945849 2.194926 2.694441 37 H 9.681532 7.939324 6.545249 5.721934 6.920954 38 H 11.480498 9.868523 8.147627 7.379908 8.505707 39 H 13.638520 12.147674 10.230809 9.478648 10.490034 40 H 12.450299 11.536454 9.182603 8.442383 9.018577 41 H 10.012085 9.076551 6.756315 5.959500 6.575009 42 H 3.754161 3.352385 1.087723 2.179193 2.834845 43 H 4.141007 2.809386 1.093195 2.158108 3.486887 16 17 18 19 20 16 C 0.000000 17 C 1.390907 0.000000 18 C 2.438682 1.402244 0.000000 19 C 2.754565 2.365288 1.374119 0.000000 20 C 2.408170 2.756277 2.408629 1.364485 0.000000 21 C 3.606373 4.760851 5.069213 4.311793 3.028090 22 C 4.603249 5.806182 6.232770 5.571064 4.351161 23 C 6.605907 7.842999 8.445369 7.927350 6.760563 24 C 6.697892 7.833998 8.212519 7.535431 6.397016 25 C 8.006141 9.061111 9.321556 8.581786 7.508260 26 C 9.156032 10.252158 10.601833 9.918689 8.832365 27 C 10.380829 11.418744 11.679551 10.952843 9.915611 28 C 10.601674 11.537572 11.632128 10.823063 9.864299 29 C 9.630724 10.497927 10.481825 9.614976 8.700901 30 C 8.300092 9.220401 9.272113 8.425225 7.449718 31 C 11.963114 12.853926 12.887820 12.059049 11.147993 32 H 4.731014 4.838048 5.060390 5.043697 4.895138 33 H 4.078154 5.181622 6.121177 6.040550 5.133953 34 H 1.082019 2.131109 3.403462 3.834644 3.403145 35 H 3.408318 2.153711 1.087641 2.175927 3.406465 36 H 3.984686 4.922898 4.925152 3.945799 2.712572 37 H 7.473815 8.719047 9.397920 8.944706 7.792372 38 H 9.215813 10.379740 10.862694 10.259285 9.133675 39 H 11.275784 12.340850 12.659833 11.968213 10.917783 40 H 10.027348 10.795126 10.641302 9.720331 8.895956 41 H 7.606474 8.453868 8.395819 7.489310 6.556347 42 H 4.041701 4.994097 5.087270 4.156028 2.921393 43 H 4.412659 5.642956 6.128724 5.454766 4.173986 21 22 23 24 25 21 C 0.000000 22 C 1.387272 0.000000 23 C 3.825527 2.452969 0.000000 24 C 3.551960 2.241012 1.397257 0.000000 25 C 4.825256 3.620117 2.554213 1.475362 0.000000 26 C 6.052199 4.756000 3.030460 2.516778 1.404982 27 C 7.249331 6.013175 4.417252 3.789362 2.429528 28 C 7.442858 6.357545 5.233783 4.284631 2.809474 29 C 6.486968 5.561705 4.976544 3.769022 2.428544 30 C 5.119406 4.174091 3.797766 2.487570 1.405584 31 C 8.824022 7.773832 6.641521 5.717514 4.242374 32 H 6.570914 7.792224 9.877795 10.013003 11.351053 33 H 4.661253 5.294716 6.668137 7.263270 8.717613 34 H 3.921990 4.698034 6.412452 6.728008 8.102292 35 H 6.104654 7.235882 9.409809 9.143985 10.197198 36 H 1.083147 2.089403 4.485720 3.888709 4.938839 37 H 4.873356 3.516093 1.080531 2.229401 2.937019 38 H 6.238814 4.874565 2.726840 2.751615 2.167627 39 H 8.187284 6.905314 5.073995 4.665851 3.413157 40 H 6.963322 6.199430 5.921173 4.637120 3.412323 41 H 4.481516 3.775555 4.067308 2.673964 2.149394 42 H 2.708861 3.877169 6.084346 5.897501 7.090456 43 H 2.803601 3.484331 5.199920 5.390617 6.713291 26 27 28 29 30 26 C 0.000000 27 C 1.388484 0.000000 28 C 2.418038 1.404915 0.000000 29 C 2.792794 2.429481 1.405089 0.000000 30 C 2.419469 2.794942 2.419279 1.388308 0.000000 31 C 3.727719 2.458387 1.432901 2.461159 3.730216 32 H 12.500389 13.746373 13.958985 12.943845 11.616346 33 H 9.581072 10.937831 11.500062 10.796625 9.420766 34 H 9.142243 10.422541 10.781206 9.920209 8.568047 35 H 11.480256 12.515486 12.412019 11.239113 10.080088 36 H 6.271566 7.341683 7.330670 6.229634 4.930601 37 H 2.893596 4.229023 5.278887 5.306610 4.314273 38 H 1.084730 2.132520 3.393176 3.877375 3.409725 39 H 2.151224 1.084447 2.158527 3.411054 3.879369 40 H 3.877329 3.410844 2.158321 1.084551 2.150522 41 H 3.397452 3.878387 3.405024 2.150319 1.083517 42 H 8.280506 9.434200 9.564899 8.557235 7.270766 43 H 7.705917 8.965768 9.352427 8.556165 7.227999 31 32 33 34 35 31 C 0.000000 32 H 15.317316 0.000000 33 H 12.923906 4.169910 0.000000 34 H 12.170388 4.974911 3.583572 0.000000 35 H 13.627037 5.653022 7.087368 4.277306 0.000000 36 H 8.648671 6.751440 5.451307 4.537520 5.904904 37 H 6.614296 10.731384 7.291090 7.175814 10.350955 38 H 4.589021 12.509203 9.309657 9.076484 11.771990 39 H 2.676492 14.636457 11.658885 11.251969 13.501159 40 H 2.680242 13.277927 11.424413 10.416405 11.338038 41 H 4.608620 10.861021 8.985122 7.985611 9.184378 42 H 10.890594 4.597070 3.851698 4.495894 6.117997 43 H 10.732366 5.169304 2.807422 4.442181 7.205972 36 37 38 39 40 36 H 0.000000 37 H 5.563956 0.000000 38 H 6.629065 2.228937 0.000000 39 H 8.344144 4.676040 2.456971 0.000000 40 H 6.549451 6.330610 4.961870 4.304803 0.000000 41 H 4.117569 4.793818 4.302334 4.962824 2.484449 42 H 2.723941 7.056886 8.437507 10.357621 8.907944 43 H 3.387208 6.026384 7.643192 9.776035 9.104017 41 42 43 41 H 0.000000 42 H 6.550698 0.000000 43 H 6.735047 1.787809 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): 0.3320787 0.0572540 0.0543170 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 2799.0245640960 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2798.9762363430 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27449.chk" B after Tr= -0.005342 0.003220 -0.001800 Rot= 1.000000 -0.000056 0.000021 0.000206 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1754.77272979 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000004916 0.000001975 0.000001362 2 9 0.000006414 0.000006443 0.000004860 3 9 0.000008318 0.000009236 0.000006993 4 8 0.000029520 0.000026952 -0.000004194 5 1 -0.000032709 -0.000000022 -0.000009552 6 7 -0.000008798 0.000026103 0.000021579 7 7 -0.000007006 -0.000006180 0.000017919 8 7 0.000057768 0.000058199 -0.000000279 9 7 0.000011795 -0.000007823 -0.000027727 10 7 -0.000015947 -0.000003175 -0.000001112 11 6 -0.000003659 -0.000030382 -0.000004959 12 6 -0.000025012 -0.000033285 -0.000017935 13 6 -0.000038606 -0.000013381 -0.000041438 14 6 0.000044776 -0.000044208 0.000081206 15 6 -0.000045603 0.000045271 -0.000050600 16 6 0.000008289 -0.000009887 0.000014960 17 6 -0.000010081 -0.000014429 -0.000018533 18 6 0.000012805 0.000002320 0.000010556 19 6 0.000001675 -0.000001792 -0.000000659 20 6 -0.000012631 -0.000007804 0.000000301 21 6 0.000024968 -0.000006335 -0.000061723 22 6 -0.000039469 0.000011357 0.000052882 23 6 -0.000005033 0.000010497 -0.000002221 24 6 0.000003528 -0.000017227 -0.000000567 25 6 -0.000004228 0.000001479 0.000004350 26 6 0.000005511 0.000004095 0.000001193 27 6 -0.000003307 0.000005678 -0.000002734 28 6 -0.000013272 -0.000004512 0.000002160 29 6 -0.000000507 -0.000003183 -0.000002811 30 6 -0.000006407 -0.000003208 0.000000163 31 6 0.000029323 0.000007557 0.000005054 32 1 0.000003740 0.000005105 0.000000218 33 1 0.000020474 -0.000008657 -0.000007525 34 1 -0.000004196 -0.000006745 0.000006088 35 1 -0.000008938 0.000000462 0.000000056 36 1 0.000008404 0.000003995 0.000014727 37 1 -0.000003028 -0.000000771 0.000002910 38 1 0.000006535 -0.000003835 -0.000002898 39 1 -0.000000003 -0.000002144 0.000002231 40 1 -0.000001591 0.000002751 0.000000349 41 1 0.000001249 0.000001831 -0.000002111 42 1 -0.000001710 0.000002723 0.000002026 43 1 0.000001732 -0.000005042 0.000005433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081206 RMS 0.000019672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052978 RMS 0.000010087 Search for a local minimum. Step number 14 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 DE= -2.31D-07 DEPred=-2.26D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.30D-02 DXMaxT set to 7.11D-02 ITU= 0 0 0 0 0 1 -1 1 0 1 -1 -1 0 0 Eigenvalues --- 0.00072 0.00495 0.00522 0.00990 0.01088 Eigenvalues --- 0.01121 0.01413 0.01471 0.01550 0.01655 Eigenvalues --- 0.01732 0.01759 0.01920 0.01945 0.02009 Eigenvalues --- 0.02018 0.02064 0.02083 0.02087 0.02126 Eigenvalues --- 0.02130 0.02137 0.02147 0.02158 0.02163 Eigenvalues --- 0.02166 0.02194 0.02245 0.02261 0.02320 Eigenvalues --- 0.02422 0.02459 0.02516 0.03204 0.03789 Eigenvalues --- 0.04391 0.05185 0.05630 0.07078 0.07649 Eigenvalues --- 0.07702 0.08660 0.09440 0.12832 0.15618 Eigenvalues --- 0.15939 0.15969 0.15991 0.15999 0.16000 Eigenvalues --- 0.16001 0.16008 0.16052 0.16110 0.16388 Eigenvalues --- 0.16678 0.20849 0.22040 0.22958 0.23171 Eigenvalues --- 0.23281 0.23419 0.23638 0.23783 0.23933 Eigenvalues --- 0.24049 0.24646 0.24760 0.24918 0.24960 Eigenvalues --- 0.24968 0.24995 0.25017 0.25838 0.26097 Eigenvalues --- 0.26452 0.27090 0.31130 0.31745 0.33880 Eigenvalues --- 0.34377 0.34997 0.35007 0.35158 0.35360 Eigenvalues --- 0.35392 0.35413 0.35427 0.35536 0.35744 Eigenvalues --- 0.35822 0.35892 0.36018 0.37486 0.39113 Eigenvalues --- 0.39947 0.40549 0.41147 0.41871 0.42800 Eigenvalues --- 0.43587 0.44152 0.44320 0.44767 0.44804 Eigenvalues --- 0.45988 0.46081 0.46138 0.47587 0.48869 Eigenvalues --- 0.49044 0.49612 0.49990 0.51175 0.52175 Eigenvalues --- 0.53020 0.53210 0.54603 0.55257 0.56062 Eigenvalues --- 0.57943 0.61898 1.25600 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-3.15086952D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.31440 0.47479 -0.70883 -0.38261 0.25841 RFO-DIIS coefs: 0.05899 -0.00306 -0.01209 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00249486 RMS(Int)= 0.00000258 Iteration 2 RMS(Cart)= 0.00000427 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.39878 -0.00000 0.00007 -0.00002 0.00005 3.39883 R2 3.23314 -0.00000 -0.00003 0.00002 -0.00001 3.23312 R3 2.54835 -0.00001 0.00001 -0.00001 -0.00000 2.54834 R4 2.58686 0.00001 -0.00000 0.00002 0.00002 2.58688 R5 1.83011 0.00003 0.00001 0.00002 0.00003 1.83014 R6 2.69197 -0.00003 0.00007 -0.00005 0.00002 2.69199 R7 2.58205 -0.00002 -0.00009 0.00002 -0.00007 2.58198 R8 2.49546 -0.00002 0.00010 -0.00007 0.00003 2.49550 R9 2.57696 -0.00002 -0.00017 0.00003 -0.00014 2.57682 R10 2.50138 0.00000 0.00010 -0.00004 0.00007 2.50144 R11 2.56274 0.00003 -0.00006 0.00007 0.00001 2.56276 R12 2.72969 -0.00000 0.00002 -0.00001 0.00002 2.72970 R13 2.53459 -0.00003 0.00005 -0.00004 0.00001 2.53460 R14 2.55199 0.00001 -0.00004 0.00001 -0.00003 2.55195 R15 2.19831 0.00000 -0.00000 0.00000 0.00000 2.19831 R16 2.04276 0.00000 0.00000 -0.00000 -0.00000 2.04276 R17 2.04027 0.00000 -0.00001 0.00000 -0.00001 2.04027 R18 2.94100 0.00000 0.00018 -0.00000 0.00017 2.94117 R19 2.05550 0.00000 -0.00000 -0.00001 -0.00001 2.05549 R20 2.06584 0.00001 -0.00004 0.00002 -0.00002 2.06582 R21 2.97439 0.00005 -0.00004 0.00007 0.00003 2.97442 R22 2.79701 -0.00002 -0.00000 -0.00005 -0.00006 2.79695 R23 2.64550 -0.00001 0.00001 -0.00003 -0.00001 2.64549 R24 2.64208 -0.00000 0.00005 -0.00005 0.00000 2.64208 R25 2.62843 0.00000 -0.00003 0.00002 -0.00001 2.62843 R26 2.04472 0.00001 -0.00000 0.00001 0.00001 2.04473 R27 2.64986 0.00001 0.00002 0.00001 0.00003 2.64988 R28 2.59671 -0.00000 -0.00003 0.00002 -0.00001 2.59670 R29 2.05534 0.00001 -0.00000 0.00001 0.00001 2.05535 R30 2.57850 -0.00001 -0.00001 -0.00001 -0.00002 2.57849 R31 2.62156 0.00003 -0.00002 0.00003 0.00001 2.62157 R32 2.04685 0.00001 -0.00002 0.00002 0.00001 2.04686 R33 2.64043 -0.00001 0.00001 -0.00001 -0.00000 2.64043 R34 2.04191 0.00000 0.00001 -0.00000 0.00001 2.04192 R35 2.78803 0.00001 -0.00001 0.00001 -0.00000 2.78803 R36 2.65503 -0.00000 -0.00001 0.00000 -0.00001 2.65502 R37 2.65617 -0.00000 -0.00000 -0.00000 -0.00000 2.65616 R38 2.62385 0.00000 0.00000 0.00001 0.00001 2.62387 R39 2.04984 0.00001 0.00001 0.00000 0.00001 2.04986 R40 2.65490 -0.00000 -0.00000 -0.00000 -0.00000 2.65490 R41 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R42 2.65523 0.00000 0.00000 0.00000 0.00001 2.65524 R43 2.70779 0.00000 0.00001 -0.00000 0.00001 2.70780 R44 2.62352 0.00000 -0.00000 0.00001 0.00000 2.62352 R45 2.04951 0.00000 -0.00000 0.00000 0.00000 2.04951 R46 2.04755 0.00000 0.00001 0.00000 0.00001 2.04756 A1 1.54724 -0.00000 0.00004 -0.00004 0.00000 1.54725 A2 1.89474 -0.00001 0.00014 -0.00012 0.00002 1.89476 A3 1.78898 0.00001 -0.00001 0.00003 0.00002 1.78900 A4 1.78194 -0.00000 0.00005 -0.00007 -0.00002 1.78193 A5 1.91253 0.00000 0.00001 0.00005 0.00006 1.91259 A6 2.10476 -0.00001 0.00015 -0.00011 0.00004 2.10480 A7 2.25884 0.00000 -0.00003 -0.00004 -0.00007 2.25877 A8 1.96743 0.00000 0.00001 -0.00002 -0.00001 1.96742 A9 2.01432 0.00000 -0.00005 0.00005 -0.00000 2.01432 A10 2.14834 0.00000 0.00003 0.00000 0.00003 2.14837 A11 2.12050 -0.00001 0.00002 -0.00005 -0.00003 2.12047 A12 1.92687 -0.00001 0.00000 -0.00006 -0.00006 1.92681 A13 2.21906 -0.00001 0.00014 -0.00007 0.00008 2.21914 A14 2.13722 0.00002 -0.00015 0.00013 -0.00002 2.13720 A15 1.95007 0.00005 -0.00022 0.00024 0.00002 1.95009 A16 1.87751 -0.00001 0.00013 -0.00012 0.00001 1.87752 A17 1.91779 -0.00001 -0.00004 0.00003 -0.00002 1.91778 A18 1.91536 -0.00002 -0.00000 -0.00005 -0.00006 1.91530 A19 1.88148 -0.00001 -0.00004 -0.00003 -0.00007 1.88142 A20 1.92195 0.00001 0.00018 -0.00008 0.00011 1.92206 A21 1.82556 0.00000 -0.00013 0.00010 -0.00003 1.82553 A22 1.94342 -0.00002 0.00016 -0.00019 -0.00003 1.94339 A23 1.95383 0.00001 -0.00001 0.00005 0.00004 1.95387 A24 1.90511 0.00001 -0.00011 0.00006 -0.00005 1.90506 A25 1.95341 0.00000 0.00012 0.00003 0.00016 1.95357 A26 1.88269 -0.00001 -0.00004 -0.00005 -0.00009 1.88260 A27 2.09521 -0.00003 0.00014 -0.00014 0.00001 2.09522 A28 2.11030 0.00002 -0.00014 0.00008 -0.00005 2.11025 A29 2.07311 0.00002 -0.00005 0.00009 0.00004 2.07315 A30 2.08410 -0.00001 0.00000 -0.00003 -0.00003 2.08407 A31 2.12819 0.00000 0.00009 -0.00005 0.00004 2.12823 A32 2.06822 0.00001 -0.00009 0.00008 -0.00001 2.06821 A33 2.07003 0.00001 0.00000 0.00002 0.00002 2.07005 A34 2.08852 0.00000 -0.00003 0.00001 -0.00002 2.08850 A35 2.12301 -0.00001 0.00003 -0.00003 -0.00001 2.12301 A36 2.03929 0.00001 0.00000 0.00002 0.00002 2.03931 A37 2.08085 -0.00001 -0.00004 -0.00002 -0.00006 2.08079 A38 2.16099 -0.00000 0.00006 -0.00003 0.00003 2.16102 A39 2.14965 -0.00000 -0.00004 0.00002 -0.00002 2.14964 A40 2.07036 0.00001 -0.00006 0.00003 -0.00002 2.07033 A41 2.11813 0.00000 -0.00002 0.00004 0.00003 2.11816 A42 2.09315 -0.00001 0.00006 -0.00007 -0.00000 2.09314 A43 2.23548 0.00003 0.00006 0.00000 0.00007 2.23554 A44 2.04137 -0.00000 -0.00010 0.00007 -0.00003 2.04134 A45 2.00632 -0.00003 0.00004 -0.00007 -0.00003 2.00629 A46 1.95885 0.00000 -0.00006 0.00005 -0.00001 1.95883 A47 2.19216 0.00000 0.00008 -0.00006 0.00001 2.19217 A48 2.13115 -0.00000 -0.00001 0.00001 -0.00000 2.13115 A49 1.94910 -0.00000 -0.00004 0.00003 -0.00002 1.94908 A50 2.10362 0.00000 0.00014 -0.00003 0.00011 2.10373 A51 2.23038 -0.00000 -0.00010 0.00000 -0.00010 2.23028 A52 2.00207 -0.00000 0.00006 -0.00002 0.00004 2.00211 A53 2.09042 0.00000 0.00006 -0.00001 0.00005 2.09046 A54 2.19062 0.00000 -0.00012 0.00003 -0.00009 2.19053 A55 2.12550 -0.00000 -0.00004 0.00000 -0.00004 2.12546 A56 2.08382 0.00000 0.00001 0.00000 0.00001 2.08383 A57 2.07387 0.00000 0.00003 -0.00001 0.00003 2.07389 A58 2.10924 -0.00000 -0.00002 0.00000 -0.00002 2.10923 A59 2.10350 -0.00000 -0.00004 -0.00001 -0.00005 2.10345 A60 2.07040 0.00000 0.00005 0.00001 0.00006 2.07046 A61 2.09278 0.00000 -0.00001 0.00001 -0.00001 2.09277 A62 2.10135 -0.00000 0.00002 -0.00000 0.00001 2.10137 A63 2.08905 -0.00000 -0.00000 -0.00000 -0.00000 2.08904 A64 2.08864 -0.00000 0.00003 -0.00001 0.00002 2.08866 A65 2.09542 0.00000 -0.00002 0.00001 -0.00001 2.09541 A66 2.09912 0.00000 -0.00001 0.00000 -0.00001 2.09912 A67 2.09456 0.00000 -0.00002 0.00001 -0.00001 2.09455 A68 2.08832 -0.00000 0.00000 -0.00001 -0.00000 2.08832 A69 2.10031 -0.00000 0.00001 -0.00000 0.00001 2.10032 A70 2.10728 0.00000 -0.00001 0.00000 -0.00001 2.10726 A71 2.07451 -0.00000 -0.00000 0.00000 -0.00000 2.07451 A72 2.10140 0.00000 0.00001 -0.00000 0.00001 2.10141 A73 3.13999 -0.00000 0.00031 -0.00026 0.00005 3.14004 A74 3.14162 -0.00003 -0.00002 -0.00076 -0.00077 3.14084 D1 -0.00515 0.00000 -0.00014 0.00006 -0.00008 -0.00523 D2 3.08834 -0.00000 -0.00013 -0.00003 -0.00016 3.08818 D3 -0.00240 0.00000 0.00012 -0.00009 0.00003 -0.00237 D4 3.12607 -0.00000 -0.00044 -0.00006 -0.00050 3.12557 D5 -2.94224 0.00001 -0.00001 0.00012 0.00012 -2.94213 D6 -0.88686 0.00002 -0.00013 0.00015 0.00003 -0.88683 D7 1.22227 -0.00000 -0.00007 -0.00001 -0.00008 1.22219 D8 0.00321 -0.00000 0.00004 0.00002 0.00006 0.00328 D9 3.13842 -0.00000 0.00014 -0.00018 -0.00004 3.13837 D10 -0.01167 0.00000 0.00014 -0.00017 -0.00003 -0.01170 D11 3.12047 0.00001 -0.00030 0.00031 0.00000 3.12047 D12 -0.01324 0.00000 0.00027 -0.00023 0.00004 -0.01320 D13 -3.03895 0.00001 -0.00079 0.00054 -0.00025 -3.03919 D14 0.00624 -0.00000 -0.00020 0.00013 -0.00006 0.00618 D15 -3.12907 0.00000 -0.00029 0.00033 0.00004 -3.12903 D16 0.01652 -0.00000 -0.00027 0.00026 -0.00001 0.01651 D17 -3.11615 -0.00001 0.00015 -0.00018 -0.00004 -3.11618 D18 3.02891 -0.00001 0.00093 -0.00060 0.00033 3.02924 D19 -0.10376 -0.00002 0.00134 -0.00105 0.00030 -0.10346 D20 1.75705 -0.00001 0.00063 -0.00061 0.00002 1.75708 D21 -0.34621 -0.00001 0.00069 -0.00061 0.00007 -0.34614 D22 -2.43855 -0.00000 0.00041 -0.00047 -0.00005 -2.43860 D23 -1.24304 -0.00000 -0.00067 0.00033 -0.00034 -1.24338 D24 2.93688 -0.00000 -0.00061 0.00032 -0.00029 2.93659 D25 0.84454 0.00001 -0.00089 0.00047 -0.00042 0.84413 D26 0.01158 -0.00000 0.00012 -0.00001 0.00010 0.01168 D27 -3.08384 0.00000 0.00011 0.00007 0.00018 -3.08366 D28 -0.01381 0.00000 -0.00003 -0.00005 -0.00008 -0.01389 D29 3.14003 0.00000 0.00010 0.00007 0.00017 3.14020 D30 1.17424 -0.00000 0.00010 0.00003 0.00013 1.17437 D31 -0.90716 0.00001 0.00004 0.00017 0.00021 -0.90696 D32 -2.99000 0.00001 0.00008 0.00017 0.00025 -2.98975 D33 -3.02794 -0.00000 0.00012 0.00000 0.00012 -3.02782 D34 1.17384 0.00001 0.00005 0.00014 0.00020 1.17404 D35 -0.90899 0.00001 0.00009 0.00015 0.00024 -0.90875 D36 -0.93462 -0.00001 0.00032 -0.00014 0.00018 -0.93444 D37 -3.01602 -0.00000 0.00025 0.00000 0.00025 -3.01577 D38 1.18433 0.00000 0.00029 0.00001 0.00030 1.18463 D39 -0.08478 0.00000 -0.00041 0.00046 0.00005 -0.08472 D40 -3.12260 -0.00000 0.00009 0.00003 0.00012 -3.12248 D41 1.92192 0.00000 -0.00054 0.00051 -0.00003 1.92188 D42 -1.11591 -0.00000 -0.00005 0.00008 0.00003 -1.11587 D43 -2.23511 0.00001 -0.00048 0.00055 0.00008 -2.23503 D44 1.01026 0.00000 0.00002 0.00012 0.00014 1.01040 D45 0.16745 0.00000 0.00023 -0.00040 -0.00017 0.16728 D46 -2.97996 0.00001 0.00018 -0.00021 -0.00003 -2.97999 D47 -1.87577 -0.00001 0.00032 -0.00058 -0.00026 -1.87603 D48 1.26000 -0.00001 0.00027 -0.00039 -0.00012 1.25988 D49 2.31143 -0.00002 0.00040 -0.00064 -0.00024 2.31119 D50 -0.83599 -0.00002 0.00035 -0.00045 -0.00010 -0.83609 D51 -3.06428 -0.00000 0.00040 -0.00017 0.00023 -3.06405 D52 -0.00259 0.00000 0.00049 -0.00013 0.00036 -0.00223 D53 -0.02426 0.00000 -0.00009 0.00026 0.00017 -0.02410 D54 3.03743 0.00000 -0.00000 0.00029 0.00029 3.03772 D55 0.02695 0.00000 -0.00037 0.00008 -0.00029 0.02666 D56 3.10957 0.00000 -0.00061 0.00030 -0.00031 3.10926 D57 -3.01216 0.00000 0.00011 -0.00033 -0.00023 -3.01239 D58 0.07046 -0.00000 -0.00013 -0.00012 -0.00025 0.07021 D59 -3.13472 0.00000 0.00008 -0.00005 0.00002 -3.13469 D60 -0.05463 -0.00000 0.00011 -0.00014 -0.00003 -0.05466 D61 0.08403 -0.00000 -0.00002 -0.00008 -0.00010 0.08393 D62 -3.11907 -0.00000 0.00002 -0.00017 -0.00015 -3.11922 D63 -3.11887 -0.00000 0.00013 -0.00021 -0.00008 -3.11895 D64 0.08905 0.00000 -0.00019 0.00013 -0.00006 0.08900 D65 0.08487 0.00000 0.00010 -0.00012 -0.00002 0.08485 D66 -2.99039 0.00000 -0.00022 0.00022 -0.00000 -2.99040 D67 -0.03773 -0.00000 -0.00033 0.00027 -0.00006 -0.03780 D68 3.03418 -0.00000 -0.00000 -0.00009 -0.00009 3.03409 D69 3.04158 -0.00000 0.00011 0.00007 0.00018 3.04176 D70 -0.03939 0.00000 0.00036 -0.00015 0.00020 -0.03919 D71 0.06064 0.00001 0.00012 0.00015 0.00027 0.06090 D72 -3.13352 0.00001 0.00013 0.00005 0.00018 -3.13335 D73 -3.07523 0.00000 0.00017 -0.00004 0.00012 -3.07510 D74 0.01379 0.00000 0.00017 -0.00014 0.00003 0.01383 D75 0.00966 -0.00000 -0.00008 0.00010 0.00002 0.00968 D76 3.13820 -0.00000 -0.00022 -0.00003 -0.00025 3.13795 D77 -3.11763 0.00000 0.00053 0.00007 0.00060 -3.11702 D78 0.01091 0.00000 0.00039 -0.00005 0.00033 0.01124 D79 -3.04121 0.00001 0.00372 0.00029 0.00401 -3.03720 D80 0.09953 0.00001 0.00369 0.00029 0.00398 0.10351 D81 0.11406 0.00001 0.00387 0.00042 0.00429 0.11835 D82 -3.02840 0.00001 0.00383 0.00043 0.00426 -3.02414 D83 -3.13738 0.00000 0.00015 0.00001 0.00016 -3.13722 D84 0.01421 0.00000 0.00049 0.00004 0.00053 0.01474 D85 0.00507 0.00000 0.00019 0.00001 0.00019 0.00526 D86 -3.12653 0.00000 0.00052 0.00004 0.00056 -3.12597 D87 3.13769 -0.00000 -0.00014 -0.00002 -0.00015 3.13754 D88 -0.00330 -0.00000 -0.00013 -0.00002 -0.00015 -0.00345 D89 -0.00473 -0.00000 -0.00017 -0.00001 -0.00018 -0.00492 D90 3.13746 -0.00000 -0.00017 -0.00001 -0.00018 3.13728 D91 -0.00177 -0.00000 -0.00006 -0.00001 -0.00007 -0.00184 D92 -3.13992 0.00000 0.00005 0.00001 0.00007 -3.13986 D93 3.13001 -0.00000 -0.00039 -0.00004 -0.00043 3.12958 D94 -0.00814 -0.00000 -0.00028 -0.00001 -0.00029 -0.00844 D95 -0.00193 0.00000 -0.00008 0.00001 -0.00006 -0.00199 D96 3.14145 0.00000 -0.00002 0.00003 0.00001 3.14146 D97 3.13625 -0.00000 -0.00019 -0.00001 -0.00020 3.13605 D98 -0.00355 0.00000 -0.00013 0.00001 -0.00012 -0.00368 D99 0.00226 -0.00000 0.00009 -0.00002 0.00007 0.00233 D100 -3.14011 0.00000 0.00006 -0.00000 0.00006 -3.14006 D101 -3.14113 -0.00000 0.00003 -0.00004 -0.00000 -3.14113 D102 -0.00031 -0.00000 0.00001 -0.00002 -0.00002 -0.00033 D103 0.00111 0.00000 0.00004 0.00001 0.00005 0.00117 D104 -3.14109 0.00000 0.00003 0.00001 0.00005 -3.14104 D105 -3.13970 0.00000 0.00007 0.00000 0.00007 -3.13963 D106 0.00128 0.00000 0.00006 0.00000 0.00006 0.00135 Item Value Threshold Converged? Maximum Force 0.000053 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.015294 0.000006 NO RMS Displacement 0.002495 0.000004 NO Predicted change in Energy=-1.414371D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.212391 5.310756 7.775028 2 9 0 -0.095122 7.431627 1.218646 3 9 0 2.952795 10.162805 4.845022 4 8 0 2.657965 5.910142 5.050473 5 1 0 1.704196 5.742086 5.046929 6 7 0 4.940574 6.141397 1.567840 7 7 0 4.867485 8.183993 2.564708 8 7 0 4.703381 7.190846 3.484558 9 7 0 1.851163 7.698345 8.789098 10 7 0 -0.096594 9.183509 16.011164 11 6 0 5.009031 7.500030 1.440270 12 6 0 4.738759 5.985742 2.863571 13 6 0 4.385811 7.505952 4.858031 14 6 0 2.870549 7.314647 5.157649 15 6 0 2.028829 8.104839 4.087807 16 6 0 1.286086 7.408755 3.126760 17 6 0 0.622182 8.117939 2.131319 18 6 0 0.623508 9.519877 2.101408 19 6 0 1.395706 10.159825 3.040752 20 6 0 2.105043 9.498146 4.000345 21 6 0 2.502302 7.829392 6.495585 22 6 0 2.177784 7.103332 7.632275 23 6 0 1.783740 5.474164 9.423275 24 6 0 1.640099 6.815137 9.788634 25 6 0 1.273048 7.302742 11.131841 26 6 0 1.164600 6.433665 12.230432 27 6 0 0.812743 6.912741 13.485258 28 6 0 0.562562 8.283204 13.666976 29 6 0 0.672904 9.161112 12.575469 30 6 0 1.024908 8.672772 11.324462 31 6 0 0.199071 8.781088 14.960501 32 1 0 5.173186 7.996477 0.494166 33 1 0 4.606162 5.055701 3.395656 34 1 0 1.269479 6.327522 3.088933 35 1 0 -0.020991 10.036468 1.393787 36 1 0 2.484084 8.905230 6.619903 37 1 0 1.644179 4.600399 10.043448 38 1 0 1.364161 5.373600 12.116012 39 1 0 0.732729 6.235621 14.328547 40 1 0 0.481098 10.219223 12.716420 41 1 0 1.112334 9.344114 10.478486 42 1 0 4.666358 8.542626 5.030468 43 1 0 4.944722 6.848412 5.529086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.266970 0.000000 3 F 5.716250 5.468065 0.000000 4 O 2.825066 4.957550 4.267819 0.000000 5 H 2.808350 4.554980 4.598100 0.968468 0.000000 6 N 6.830969 5.210073 5.555440 4.170434 4.768402 7 N 6.515555 5.196673 3.575132 4.028822 4.704331 8 N 5.305460 5.312058 3.707824 2.876808 3.678997 9 N 2.619047 7.821183 4.779423 4.222075 4.225207 10 N 9.389545 14.895894 11.616390 11.766022 11.631882 11 C 7.262456 5.109421 4.786524 4.592257 5.198105 12 C 5.564221 5.306860 4.956176 3.019596 3.746331 13 C 4.248706 5.773163 3.018704 2.359893 3.215270 14 C 3.361462 4.932000 2.866445 1.424539 1.961016 15 C 4.629924 3.632694 2.379562 2.477748 2.570584 16 C 5.183246 2.355665 3.648991 2.797958 2.576752 17 C 6.500807 1.348525 4.120367 4.188107 3.913593 18 C 7.240940 2.378336 3.656003 5.085881 4.910772 19 C 6.825966 3.603568 2.383260 4.867451 4.861720 20 C 5.638616 4.104762 1.368918 3.779189 3.919694 21 C 2.839815 5.894990 2.893461 2.407509 2.663161 22 C 1.798584 6.812379 4.210676 2.884437 2.959948 23 C 1.710895 8.641627 6.656609 4.480596 4.385261 24 C 2.577846 8.765600 6.113047 4.930034 4.862027 25 C 4.014793 10.007993 7.108136 6.390646 6.296641 26 C 4.712687 11.128443 8.464538 7.352280 7.236861 27 C 6.093611 12.311101 9.476097 8.692274 8.565659 28 C 6.802384 12.494744 9.331290 9.179665 9.059019 29 C 6.343461 11.513401 8.121644 8.434147 8.332600 30 C 5.031078 10.243165 6.922434 7.047123 6.961162 31 C 8.229683 13.811088 10.574263 10.606467 10.477588 32 H 8.306043 5.347803 5.343507 5.607055 6.151733 33 H 4.997409 5.699690 5.560288 2.695174 3.408700 34 H 4.886961 2.564986 4.541674 2.439209 2.089369 35 H 8.248671 2.611774 4.557454 6.129822 5.896052 36 H 3.785284 6.164201 2.225171 3.385838 3.617727 37 H 2.444013 9.429641 7.725054 5.260511 5.125646 38 H 4.423526 11.185596 8.850284 7.203030 7.086843 39 H 6.781843 13.190348 10.501843 9.481304 9.345360 40 H 7.176892 11.844894 8.250537 9.059452 8.964475 41 H 4.978634 9.532061 5.982765 6.606396 6.544213 42 H 4.898933 6.199677 2.365516 3.311195 4.076481 43 H 3.856718 6.657332 3.926948 2.517674 3.457954 6 7 8 9 10 6 N 0.000000 7 N 2.274046 0.000000 8 N 2.198047 1.363597 0.000000 9 N 8.007191 6.933764 6.044076 0.000000 10 N 15.596061 14.368309 13.561944 7.626120 0.000000 11 C 1.366325 1.323707 2.090007 8.001045 15.531016 12 C 1.320559 2.222206 1.356153 6.810513 14.368909 13 C 3.604876 2.439484 1.444497 4.681318 12.136660 14 C 4.306767 3.386275 2.484720 3.791279 11.405936 15 C 4.322452 3.222431 2.890073 4.722175 12.159252 16 C 4.170337 3.707198 3.442879 5.697828 13.079351 17 C 4.782545 4.267879 4.398516 6.783249 13.939231 18 C 5.507802 4.473318 4.897229 7.039198 13.932444 19 C 5.557276 4.022907 4.466824 6.269753 13.092430 20 C 5.022457 3.379221 3.512981 5.122099 12.214990 21 C 5.751276 4.601264 3.784016 2.387751 9.956612 22 C 6.733179 5.838027 4.856939 1.341254 8.927806 23 C 8.492271 7.993285 6.836641 2.313808 7.790711 24 C 8.884172 8.029626 7.018990 1.350436 6.880783 25 C 10.308714 9.332328 8.382162 2.445233 5.405645 26 C 11.315223 10.497677 9.465020 3.730089 4.842126 27 C 12.635616 11.718166 10.734449 4.873336 3.516175 28 C 13.043904 11.908088 11.046324 5.079001 2.596200 29 C 12.186041 10.897918 10.137621 4.226652 3.520884 30 C 10.813509 9.577975 8.785862 2.839063 4.846008 31 C 14.450370 13.259197 12.430404 6.479811 1.163294 32 H 2.155969 2.101371 3.132443 8.940392 16.430363 33 H 2.152087 3.247303 2.139205 6.607784 14.082108 34 H 3.978103 4.082517 3.562798 5.891468 13.304393 35 H 6.310229 5.357230 5.898184 7.978872 14.642437 36 H 6.260707 4.758717 4.206517 2.561751 9.743363 37 H 9.223710 8.897381 7.686883 3.348657 7.723265 38 H 11.164416 10.554573 9.431584 4.087783 5.641048 39 H 13.436908 12.620629 11.587521 5.837461 3.494141 40 H 12.680947 11.244546 10.593678 4.863719 3.501681 41 H 10.213346 8.836002 8.151517 2.471529 5.665494 42 H 4.222663 2.499808 2.053903 4.771313 11.986331 43 H 4.023849 3.252273 2.087008 4.573857 11.863452 11 12 13 14 15 11 C 0.000000 12 C 2.095686 0.000000 13 C 3.474123 2.532486 0.000000 14 C 4.292595 3.243299 1.556402 0.000000 15 C 4.031978 3.651444 2.550936 1.573994 0.000000 16 C 4.088142 3.743687 3.551766 2.577574 1.399933 17 C 4.483727 4.693470 4.687685 3.854750 2.409703 18 C 4.873366 5.477800 5.080334 4.387806 2.814790 19 C 4.763630 5.350735 4.391614 3.840761 2.391680 20 C 4.356558 4.534942 3.147438 2.587087 1.398128 21 C 5.652290 4.646753 2.516704 1.480082 2.469300 22 C 6.820135 5.527037 3.568460 2.578440 3.686252 23 C 8.845055 7.212737 5.633860 4.771174 5.953800 24 C 9.028508 7.631912 5.685684 4.817628 5.857804 25 C 10.388601 9.061453 7.006516 6.184102 7.129725 26 C 11.504102 10.035604 8.116544 7.328755 8.357156 27 C 12.768534 11.361917 9.356695 8.587501 9.550500 28 C 13.033679 11.808155 9.634254 8.869812 9.692380 29 C 12.064570 10.997051 8.722619 7.953813 8.659946 30 C 10.721278 9.622864 7.380506 6.578791 7.328000 31 C 14.407410 13.219624 11.009753 10.265630 11.046303 32 H 1.080981 3.137811 4.461378 5.245484 4.776293 33 H 3.156039 1.079663 2.861962 3.349598 4.052031 34 H 4.251719 3.493351 3.772258 2.795966 2.175596 35 H 5.633542 6.420581 6.150154 5.471377 3.897524 36 H 5.931150 5.264694 2.945969 2.194880 2.694326 37 H 9.682187 7.940166 6.545786 5.722076 6.920889 38 H 11.479470 9.867639 8.145893 7.379410 8.506088 39 H 13.637931 12.147280 10.229830 9.478394 10.490311 40 H 12.451816 11.538140 9.184927 8.442811 9.017708 41 H 10.013703 9.078357 6.758995 5.959981 6.573930 42 H 3.754191 3.352364 1.087720 2.179229 2.834929 43 H 4.140912 2.809198 1.093186 2.158133 3.486879 16 17 18 19 20 16 C 0.000000 17 C 1.390903 0.000000 18 C 2.438686 1.402257 0.000000 19 C 2.754595 2.365313 1.374115 0.000000 20 C 2.408193 2.756285 2.408605 1.364476 0.000000 21 C 3.606258 4.760769 5.069161 4.311768 3.027999 22 C 4.603050 5.806017 6.232652 5.570985 4.351016 23 C 6.605786 7.842919 8.445334 7.927331 6.760461 24 C 6.697632 7.833767 8.212339 7.535288 6.396796 25 C 8.005793 9.060770 9.321282 8.581590 7.508012 26 C 9.156549 10.252954 10.602575 9.919067 8.832316 27 C 10.381164 11.419314 11.680111 10.953132 9.915540 28 C 10.601146 11.536994 11.631657 10.822775 9.864030 29 C 9.629374 10.496240 10.480320 9.614089 8.700424 30 C 8.298691 9.218671 9.270568 8.424290 7.449203 31 C 11.962538 12.853275 12.887289 12.058742 11.147732 32 H 4.731333 4.838043 5.059994 5.043265 4.895079 33 H 4.078244 5.181500 6.120905 6.040287 5.133864 34 H 1.082022 2.131105 3.403470 3.834683 3.403189 35 H 3.408301 2.153689 1.087645 2.175946 3.406457 36 H 3.984555 4.922792 4.925071 3.945744 2.712435 37 H 7.473664 8.718907 9.397820 8.944646 7.792266 38 H 9.217082 10.381523 10.864275 10.260082 9.133720 39 H 11.276634 12.342111 12.661011 11.968844 10.917833 40 H 10.025383 10.792574 10.638977 9.718980 8.895342 41 H 7.604189 8.450973 8.393169 7.487695 6.555571 42 H 4.041783 4.994074 5.087145 4.155895 2.921388 43 H 4.412571 5.642772 6.128507 5.454610 4.173957 21 22 23 24 25 21 C 0.000000 22 C 1.387277 0.000000 23 C 3.825545 2.452986 0.000000 24 C 3.551940 2.240992 1.397257 0.000000 25 C 4.825276 3.620121 2.554153 1.475361 0.000000 26 C 6.051939 4.755843 3.030529 2.516744 1.404976 27 C 7.249164 6.013075 4.417243 3.789337 2.429517 28 C 7.442942 6.357567 5.233639 4.284606 2.809450 29 C 6.487308 5.561861 4.976331 3.769021 2.428534 30 C 5.119769 4.174268 3.797555 2.487576 1.405581 31 C 8.824137 7.773871 6.641369 5.717494 4.242355 32 H 6.571040 7.792479 9.878228 10.013261 11.351320 33 H 4.661454 5.295163 6.668836 7.263836 8.718222 34 H 3.921830 4.697750 6.412221 6.727639 8.101817 35 H 6.104632 7.235787 9.409800 9.143830 10.196935 36 H 1.083150 2.089390 4.485709 3.888657 4.938842 37 H 4.873407 3.516129 1.080535 2.229352 2.936833 38 H 6.238227 4.874203 2.727085 2.751520 2.167598 39 H 8.186989 6.905155 5.074065 4.665830 3.413154 40 H 6.963860 6.199681 5.920917 4.637134 3.412322 41 H 4.482176 3.775872 4.067034 2.673978 2.149396 42 H 2.708950 3.877366 6.084546 5.897678 7.090742 43 H 2.803901 3.484872 5.200488 5.391232 6.714050 26 27 28 29 30 26 C 0.000000 27 C 1.388490 0.000000 28 C 2.418037 1.404914 0.000000 29 C 2.792809 2.429495 1.405092 0.000000 30 C 2.419482 2.794953 2.419276 1.388309 0.000000 31 C 3.727723 2.458385 1.432906 2.461161 3.730217 32 H 12.500043 13.746141 13.959333 12.944759 11.617267 33 H 9.581044 10.937947 11.500761 10.797865 9.422025 34 H 9.142717 10.422795 10.780511 9.918645 8.566444 35 H 11.481231 12.516247 12.411512 11.237337 10.078287 36 H 6.271180 7.341423 7.330785 6.230138 4.931137 37 H 2.893745 4.228979 5.278532 5.306092 4.313781 38 H 1.084738 2.132569 3.393206 3.877394 3.409718 39 H 2.151237 1.084449 2.158525 3.411064 3.879381 40 H 3.877345 3.410854 2.158324 1.084553 2.150532 41 H 3.397463 3.878402 3.405032 2.150331 1.083522 42 H 8.279463 9.433469 9.565444 8.559045 7.272652 43 H 7.705153 8.965381 9.353460 8.558535 7.230465 31 32 33 34 35 31 C 0.000000 32 H 15.317711 0.000000 33 H 12.924651 4.169931 0.000000 34 H 12.169630 4.975655 3.584001 0.000000 35 H 13.626449 5.652464 7.087034 4.277278 0.000000 36 H 8.648831 6.751426 5.451409 4.537355 5.904861 37 H 6.613918 10.732008 7.292035 7.175558 10.350857 38 H 4.589066 12.508215 9.308933 9.077835 11.774000 39 H 2.676482 14.635859 11.658637 11.252799 13.502686 40 H 2.680237 13.279299 11.426056 10.414192 11.335233 41 H 4.608633 10.862472 8.986869 7.983109 9.181260 42 H 10.891238 4.597085 3.851607 4.496113 6.117863 43 H 10.733500 5.169204 2.807127 4.442194 7.205741 36 37 38 39 40 36 H 0.000000 37 H 5.563961 0.000000 38 H 6.628262 2.229747 0.000000 39 H 8.343695 4.676192 2.457051 0.000000 40 H 6.550271 6.329985 4.961890 4.304806 0.000000 41 H 4.118615 4.793219 4.302312 4.962842 2.484476 42 H 2.723987 7.057243 8.435174 10.356157 8.910737 43 H 3.387495 6.027156 7.640882 9.774810 9.107364 41 42 43 41 H 0.000000 42 H 6.553959 0.000000 43 H 6.738865 1.787867 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): 0.3320869 0.0572561 0.0543145 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 2799.0172997135 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2798.9689718594 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27449.chk" B after Tr= -0.003212 0.001879 -0.001005 Rot= 1.000000 -0.000032 0.000016 0.000125 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1754.77272996 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000012075 0.000006847 -0.000007235 2 9 0.000007334 0.000004022 0.000005502 3 9 0.000011865 0.000012138 -0.000005389 4 8 0.000020890 0.000027189 0.000001676 5 1 -0.000017437 0.000003573 -0.000006443 6 7 -0.000020906 -0.000000295 0.000030984 7 7 -0.000004139 0.000003053 -0.000027149 8 7 0.000049818 0.000019923 0.000051529 9 7 0.000015656 0.000001304 -0.000035907 10 7 0.000009459 -0.000001171 0.000004283 11 6 0.000005660 0.000004089 0.000006508 12 6 -0.000018927 -0.000012003 -0.000029093 13 6 -0.000085697 -0.000010275 -0.000035527 14 6 0.000062284 -0.000060569 0.000051806 15 6 -0.000038946 0.000052100 -0.000041010 16 6 0.000002602 -0.000012159 0.000010865 17 6 -0.000013849 -0.000001471 -0.000018337 18 6 0.000009020 -0.000012035 0.000003104 19 6 -0.000004083 0.000006168 0.000001420 20 6 -0.000007641 -0.000015060 0.000001807 21 6 0.000029034 -0.000001960 -0.000048341 22 6 -0.000040446 0.000002285 0.000052852 23 6 -0.000013738 0.000014951 0.000005011 24 6 0.000004760 -0.000026773 0.000008986 25 6 -0.000002377 0.000004723 0.000001400 26 6 0.000002840 0.000000331 0.000001301 27 6 0.000000092 0.000005281 -0.000002138 28 6 0.000007448 -0.000001948 0.000009625 29 6 0.000002081 -0.000002466 -0.000001900 30 6 -0.000006576 -0.000003225 -0.000002287 31 6 -0.000019120 0.000002902 -0.000008810 32 1 0.000001462 0.000003541 -0.000001148 33 1 0.000020248 -0.000012199 -0.000010802 34 1 0.000003048 -0.000003211 0.000001522 35 1 -0.000006255 0.000003420 0.000002637 36 1 0.000007220 0.000000246 0.000016502 37 1 -0.000001554 -0.000002371 -0.000000162 38 1 0.000004507 -0.000002241 -0.000003336 39 1 0.000000747 -0.000001806 0.000001033 40 1 -0.000000793 0.000001792 -0.000000027 41 1 0.000000258 0.000001837 -0.000000566 42 1 0.000004551 0.000002298 0.000005213 43 1 0.000007525 -0.000000775 0.000010045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085697 RMS 0.000019728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062730 RMS 0.000009778 Search for a local minimum. Step number 15 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.68D-07 DEPred=-1.41D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 8.57D-03 DXMaxT set to 7.11D-02 ITU= 0 0 0 0 0 0 1 -1 1 0 1 -1 -1 0 0 Eigenvalues --- 0.00051 0.00429 0.00509 0.00929 0.01002 Eigenvalues --- 0.01099 0.01400 0.01481 0.01538 0.01678 Eigenvalues --- 0.01732 0.01758 0.01937 0.01990 0.02008 Eigenvalues --- 0.02018 0.02072 0.02084 0.02089 0.02126 Eigenvalues --- 0.02130 0.02145 0.02157 0.02159 0.02166 Eigenvalues --- 0.02193 0.02214 0.02248 0.02262 0.02394 Eigenvalues --- 0.02421 0.02503 0.02932 0.03474 0.04077 Eigenvalues --- 0.04474 0.05194 0.05711 0.06945 0.07617 Eigenvalues --- 0.07832 0.08699 0.09497 0.12839 0.15778 Eigenvalues --- 0.15949 0.15974 0.15997 0.16000 0.16000 Eigenvalues --- 0.16001 0.16009 0.16062 0.16130 0.16363 Eigenvalues --- 0.16792 0.20626 0.22040 0.22907 0.22969 Eigenvalues --- 0.23243 0.23426 0.23538 0.23727 0.23937 Eigenvalues --- 0.24015 0.24648 0.24706 0.24916 0.24951 Eigenvalues --- 0.24968 0.24996 0.25024 0.25810 0.26055 Eigenvalues --- 0.26209 0.27764 0.31546 0.31968 0.33915 Eigenvalues --- 0.34401 0.35000 0.35030 0.35142 0.35351 Eigenvalues --- 0.35389 0.35401 0.35441 0.35533 0.35758 Eigenvalues --- 0.35821 0.35885 0.36023 0.37674 0.39402 Eigenvalues --- 0.40142 0.40577 0.41147 0.41871 0.42879 Eigenvalues --- 0.43684 0.44154 0.44558 0.44768 0.44805 Eigenvalues --- 0.46031 0.46081 0.46110 0.47584 0.48933 Eigenvalues --- 0.49173 0.49853 0.50321 0.51172 0.52438 Eigenvalues --- 0.53198 0.53782 0.54191 0.55275 0.56865 Eigenvalues --- 0.57504 0.63550 1.25599 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.80733335D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.99849 -0.18424 -1.18813 0.04344 0.29845 RFO-DIIS coefs: 0.06568 -0.01695 -0.01673 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00343450 RMS(Int)= 0.00000447 Iteration 2 RMS(Cart)= 0.00000741 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.39883 -0.00001 0.00007 -0.00002 0.00005 3.39888 R2 3.23312 0.00000 -0.00004 0.00003 -0.00000 3.23312 R3 2.54834 -0.00001 -0.00001 -0.00001 -0.00002 2.54833 R4 2.58688 0.00001 0.00003 -0.00001 0.00002 2.58690 R5 1.83014 0.00002 0.00008 -0.00003 0.00005 1.83019 R6 2.69199 -0.00003 0.00003 -0.00007 -0.00004 2.69195 R7 2.58198 0.00000 -0.00016 0.00006 -0.00010 2.58188 R8 2.49550 -0.00003 0.00006 -0.00004 0.00002 2.49552 R9 2.57682 0.00002 -0.00028 0.00014 -0.00015 2.57668 R10 2.50144 -0.00001 0.00013 -0.00006 0.00007 2.50152 R11 2.56276 0.00003 0.00004 0.00001 0.00005 2.56281 R12 2.72970 -0.00001 0.00001 -0.00002 -0.00001 2.72970 R13 2.53460 -0.00003 -0.00000 -0.00002 -0.00002 2.53458 R14 2.55195 0.00001 -0.00005 0.00004 -0.00001 2.55194 R15 2.19831 0.00000 0.00000 0.00000 0.00000 2.19831 R16 2.04276 0.00000 -0.00000 0.00001 0.00001 2.04276 R17 2.04027 0.00000 -0.00001 0.00001 0.00000 2.04027 R18 2.94117 -0.00004 0.00030 -0.00023 0.00007 2.94124 R19 2.05549 0.00000 0.00001 -0.00001 -0.00000 2.05549 R20 2.06582 0.00001 -0.00004 0.00004 -0.00000 2.06582 R21 2.97442 0.00006 0.00017 0.00008 0.00026 2.97467 R22 2.79695 -0.00001 -0.00016 0.00006 -0.00010 2.79685 R23 2.64549 0.00000 -0.00002 0.00002 -0.00000 2.64549 R24 2.64208 -0.00000 0.00000 -0.00001 -0.00001 2.64207 R25 2.62843 0.00001 -0.00002 0.00002 -0.00000 2.62842 R26 2.04473 0.00000 0.00001 -0.00000 0.00001 2.04474 R27 2.64988 -0.00000 0.00006 -0.00003 0.00003 2.64991 R28 2.59670 0.00000 -0.00003 0.00002 -0.00001 2.59669 R29 2.05535 0.00000 0.00002 -0.00000 0.00002 2.05537 R30 2.57849 0.00000 -0.00003 0.00002 -0.00001 2.57847 R31 2.62157 0.00002 0.00002 0.00004 0.00006 2.62163 R32 2.04686 0.00000 0.00001 0.00000 0.00001 2.04687 R33 2.64043 -0.00001 -0.00000 -0.00002 -0.00003 2.64041 R34 2.04192 0.00000 0.00001 0.00000 0.00002 2.04193 R35 2.78803 0.00000 0.00001 -0.00002 -0.00001 2.78802 R36 2.65502 -0.00000 -0.00002 0.00000 -0.00002 2.65500 R37 2.65616 -0.00000 -0.00001 -0.00000 -0.00001 2.65615 R38 2.62387 0.00000 0.00001 0.00000 0.00002 2.62388 R39 2.04986 0.00000 0.00003 -0.00000 0.00003 2.04988 R40 2.65490 0.00000 -0.00000 0.00000 -0.00000 2.65490 R41 2.04931 0.00000 0.00001 -0.00000 0.00001 2.04932 R42 2.65524 0.00000 0.00001 0.00000 0.00001 2.65525 R43 2.70780 -0.00000 0.00002 -0.00001 0.00001 2.70781 R44 2.62352 0.00000 -0.00000 0.00000 0.00000 2.62353 R45 2.04951 0.00000 0.00001 -0.00000 0.00001 2.04951 R46 2.04756 0.00000 0.00002 -0.00000 0.00002 2.04757 A1 1.54725 -0.00000 0.00000 0.00001 0.00001 1.54726 A2 1.89476 -0.00001 0.00010 -0.00010 -0.00001 1.89475 A3 1.78900 0.00001 0.00003 0.00003 0.00005 1.78905 A4 1.78193 0.00000 -0.00002 0.00006 0.00003 1.78196 A5 1.91259 -0.00001 0.00011 -0.00008 0.00003 1.91261 A6 2.10480 -0.00000 0.00008 -0.00002 0.00006 2.10487 A7 2.25877 0.00001 -0.00015 0.00007 -0.00008 2.25869 A8 1.96742 -0.00000 -0.00002 0.00001 -0.00002 1.96740 A9 2.01432 -0.00000 -0.00001 -0.00004 -0.00005 2.01427 A10 2.14837 0.00000 0.00005 0.00001 0.00006 2.14844 A11 2.12047 -0.00000 -0.00005 0.00003 -0.00002 2.12046 A12 1.92681 -0.00001 -0.00011 0.00004 -0.00006 1.92674 A13 2.21914 -0.00002 0.00014 -0.00011 0.00003 2.21916 A14 2.13720 0.00002 -0.00003 0.00007 0.00004 2.13724 A15 1.95009 0.00003 -0.00001 0.00009 0.00007 1.95017 A16 1.87752 -0.00001 0.00008 -0.00005 0.00003 1.87755 A17 1.91778 -0.00001 -0.00005 0.00003 -0.00002 1.91776 A18 1.91530 -0.00001 -0.00010 0.00002 -0.00008 1.91522 A19 1.88142 -0.00001 -0.00014 0.00005 -0.00008 1.88134 A20 1.92206 -0.00000 0.00023 -0.00015 0.00008 1.92214 A21 1.82553 0.00001 -0.00000 -0.00003 -0.00004 1.82549 A22 1.94339 -0.00001 0.00005 -0.00011 -0.00006 1.94333 A23 1.95387 0.00001 0.00003 0.00012 0.00015 1.95401 A24 1.90506 0.00001 -0.00010 0.00009 -0.00001 1.90505 A25 1.95357 -0.00001 0.00032 -0.00012 0.00020 1.95377 A26 1.88260 -0.00000 -0.00027 0.00004 -0.00023 1.88236 A27 2.09522 -0.00004 0.00007 -0.00011 -0.00004 2.09518 A28 2.11025 0.00003 -0.00018 0.00016 -0.00003 2.11023 A29 2.07315 0.00001 0.00008 -0.00002 0.00006 2.07321 A30 2.08407 0.00000 -0.00006 0.00003 -0.00003 2.08404 A31 2.12823 -0.00000 0.00012 -0.00006 0.00007 2.12829 A32 2.06821 0.00000 -0.00005 0.00002 -0.00002 2.06819 A33 2.07005 0.00000 0.00005 -0.00001 0.00003 2.07008 A34 2.08850 0.00000 -0.00004 0.00003 -0.00001 2.08849 A35 2.12301 -0.00001 -0.00001 -0.00002 -0.00003 2.12298 A36 2.03931 0.00001 0.00006 -0.00001 0.00005 2.03936 A37 2.08079 -0.00000 -0.00012 0.00005 -0.00007 2.08072 A38 2.16102 -0.00001 0.00007 -0.00005 0.00002 2.16104 A39 2.14964 0.00000 -0.00005 0.00002 -0.00003 2.14961 A40 2.07033 0.00002 -0.00007 0.00006 -0.00001 2.07033 A41 2.11816 -0.00001 0.00006 -0.00005 0.00002 2.11817 A42 2.09314 -0.00001 0.00000 -0.00002 -0.00002 2.09313 A43 2.23554 0.00001 0.00009 0.00010 0.00019 2.23573 A44 2.04134 0.00001 -0.00005 -0.00001 -0.00005 2.04128 A45 2.00629 -0.00002 -0.00004 -0.00009 -0.00013 2.00616 A46 1.95883 0.00001 -0.00002 -0.00000 -0.00002 1.95882 A47 2.19217 -0.00001 -0.00002 0.00004 0.00003 2.19220 A48 2.13115 -0.00000 0.00003 -0.00005 -0.00002 2.13113 A49 1.94908 -0.00000 -0.00003 -0.00001 -0.00004 1.94904 A50 2.10373 0.00000 0.00018 -0.00003 0.00015 2.10388 A51 2.23028 0.00000 -0.00016 0.00004 -0.00012 2.23016 A52 2.00211 -0.00000 0.00006 -0.00001 0.00006 2.00217 A53 2.09046 -0.00000 0.00007 -0.00001 0.00006 2.09052 A54 2.19053 0.00000 -0.00014 0.00001 -0.00012 2.19041 A55 2.12546 -0.00000 -0.00005 -0.00002 -0.00007 2.12538 A56 2.08383 0.00000 0.00001 0.00002 0.00003 2.08386 A57 2.07389 0.00000 0.00004 0.00001 0.00004 2.07394 A58 2.10923 -0.00000 -0.00002 -0.00000 -0.00002 2.10920 A59 2.10345 -0.00000 -0.00007 -0.00001 -0.00008 2.10337 A60 2.07046 0.00000 0.00009 0.00002 0.00010 2.07057 A61 2.09277 0.00000 -0.00001 0.00000 -0.00001 2.09276 A62 2.10137 -0.00000 0.00001 -0.00001 0.00001 2.10137 A63 2.08904 0.00000 -0.00001 0.00000 -0.00000 2.08904 A64 2.08866 -0.00000 0.00002 -0.00001 0.00002 2.08867 A65 2.09541 0.00000 -0.00001 0.00001 -0.00001 2.09541 A66 2.09912 -0.00000 -0.00001 -0.00000 -0.00001 2.09911 A67 2.09455 0.00000 -0.00002 0.00001 -0.00001 2.09454 A68 2.08832 -0.00000 -0.00000 -0.00000 -0.00000 2.08831 A69 2.10032 -0.00000 0.00002 -0.00001 0.00001 2.10034 A70 2.10726 -0.00000 -0.00001 -0.00001 -0.00002 2.10724 A71 2.07451 0.00000 -0.00001 0.00001 0.00001 2.07452 A72 2.10141 -0.00000 0.00002 -0.00001 0.00001 2.10142 A73 3.14004 -0.00001 0.00021 -0.00019 0.00002 3.14005 A74 3.14084 0.00002 -0.00016 0.00029 0.00013 3.14098 D1 -0.00523 0.00000 0.00010 0.00004 0.00014 -0.00508 D2 3.08818 0.00000 -0.00002 -0.00002 -0.00005 3.08814 D3 -0.00237 -0.00000 -0.00017 -0.00002 -0.00018 -0.00255 D4 3.12557 -0.00000 -0.00080 0.00003 -0.00077 3.12479 D5 -2.94213 -0.00000 0.00029 0.00015 0.00045 -2.94168 D6 -0.88683 0.00001 0.00020 0.00019 0.00038 -0.88645 D7 1.22219 0.00000 -0.00010 0.00025 0.00014 1.22233 D8 0.00328 -0.00000 -0.00004 -0.00008 -0.00011 0.00316 D9 3.13837 -0.00000 0.00002 -0.00008 -0.00007 3.13831 D10 -0.01170 0.00000 -0.00006 0.00027 0.00021 -0.01150 D11 3.12047 0.00001 0.00015 0.00002 0.00017 3.12064 D12 -0.01320 0.00000 -0.00014 0.00030 0.00016 -0.01304 D13 -3.03919 0.00001 -0.00051 0.00061 0.00010 -3.03909 D14 0.00618 0.00000 0.00011 -0.00014 -0.00003 0.00615 D15 -3.12903 0.00000 0.00006 -0.00013 -0.00007 -3.12910 D16 0.01651 -0.00000 0.00014 -0.00038 -0.00024 0.01627 D17 -3.11618 -0.00001 -0.00006 -0.00014 -0.00020 -3.11639 D18 3.02924 -0.00001 0.00057 -0.00073 -0.00017 3.02907 D19 -0.10346 -0.00002 0.00037 -0.00050 -0.00013 -0.10359 D20 1.75708 -0.00001 -0.00012 -0.00019 -0.00031 1.75676 D21 -0.34614 -0.00001 -0.00003 -0.00024 -0.00027 -0.34641 D22 -2.43860 -0.00000 -0.00033 -0.00005 -0.00038 -2.43898 D23 -1.24338 0.00000 -0.00059 0.00020 -0.00039 -1.24377 D24 2.93659 -0.00000 -0.00050 0.00015 -0.00035 2.93624 D25 0.84413 0.00001 -0.00080 0.00034 -0.00046 0.84367 D26 0.01168 -0.00000 -0.00000 -0.00005 -0.00006 0.01162 D27 -3.08366 -0.00000 0.00012 0.00001 0.00012 -3.08354 D28 -0.01389 0.00000 -0.00013 0.00004 -0.00009 -0.01398 D29 3.14020 0.00000 0.00030 -0.00001 0.00030 3.14049 D30 1.17437 -0.00000 0.00017 -0.00009 0.00008 1.17446 D31 -0.90696 0.00001 0.00017 0.00001 0.00018 -0.90678 D32 -2.98975 0.00001 0.00038 -0.00003 0.00035 -2.98940 D33 -3.02782 -0.00000 0.00019 -0.00008 0.00011 -3.02770 D34 1.17404 0.00001 0.00019 0.00002 0.00021 1.17424 D35 -0.90875 0.00001 0.00039 -0.00002 0.00038 -0.90838 D36 -0.93444 -0.00001 0.00033 -0.00022 0.00012 -0.93432 D37 -3.01577 -0.00000 0.00033 -0.00012 0.00021 -3.01556 D38 1.18463 -0.00000 0.00054 -0.00016 0.00038 1.18501 D39 -0.08472 0.00000 -0.00014 0.00030 0.00016 -0.08456 D40 -3.12248 -0.00000 0.00015 0.00003 0.00018 -3.12230 D41 1.92188 0.00001 -0.00018 0.00026 0.00008 1.92196 D42 -1.11587 0.00001 0.00012 -0.00001 0.00010 -1.11577 D43 -2.23503 0.00001 -0.00002 0.00020 0.00017 -2.23485 D44 1.01040 0.00000 0.00027 -0.00008 0.00020 1.01060 D45 0.16728 -0.00000 -0.00089 -0.00012 -0.00101 0.16627 D46 -2.97999 0.00000 -0.00039 -0.00017 -0.00057 -2.98056 D47 -1.87603 -0.00001 -0.00111 -0.00008 -0.00119 -1.87722 D48 1.25988 -0.00000 -0.00062 -0.00014 -0.00075 1.25913 D49 2.31119 -0.00002 -0.00100 -0.00015 -0.00115 2.31004 D50 -0.83609 -0.00001 -0.00050 -0.00020 -0.00071 -0.83680 D51 -3.06405 -0.00001 0.00052 -0.00041 0.00011 -3.06394 D52 -0.00223 -0.00000 0.00073 -0.00048 0.00025 -0.00198 D53 -0.02410 -0.00000 0.00021 -0.00013 0.00008 -0.02402 D54 3.03772 -0.00000 0.00042 -0.00020 0.00022 3.03794 D55 0.02666 0.00001 -0.00055 0.00056 0.00001 0.02667 D56 3.10926 0.00000 -0.00066 0.00046 -0.00020 3.10906 D57 -3.01239 0.00001 -0.00025 0.00030 0.00004 -3.01234 D58 0.07021 0.00000 -0.00037 0.00020 -0.00017 0.07004 D59 -3.13469 0.00000 0.00005 -0.00001 0.00004 -3.13465 D60 -0.05466 -0.00000 -0.00007 0.00001 -0.00006 -0.05472 D61 0.08393 -0.00000 -0.00016 0.00006 -0.00010 0.08383 D62 -3.11922 -0.00000 -0.00028 0.00008 -0.00020 -3.11942 D63 -3.11895 0.00000 -0.00003 0.00006 0.00003 -3.11892 D64 0.08900 0.00000 -0.00006 0.00009 0.00003 0.08903 D65 0.08485 0.00000 0.00009 0.00004 0.00013 0.08497 D66 -2.99040 0.00000 0.00006 0.00006 0.00013 -2.99027 D67 -0.03780 -0.00000 -0.00026 0.00004 -0.00023 -0.03802 D68 3.03409 -0.00000 -0.00024 0.00001 -0.00023 3.03386 D69 3.04176 -0.00001 0.00029 -0.00026 0.00003 3.04179 D70 -0.03919 -0.00000 0.00041 -0.00016 0.00025 -0.03893 D71 0.06090 0.00001 0.00075 -0.00001 0.00075 0.06165 D72 -3.13335 0.00001 0.00062 -0.00008 0.00054 -3.13281 D73 -3.07510 0.00000 0.00027 0.00005 0.00031 -3.07479 D74 0.01383 0.00000 0.00013 -0.00002 0.00011 0.01394 D75 0.00968 0.00000 0.00021 -0.00001 0.00020 0.00988 D76 3.13795 0.00000 -0.00025 0.00004 -0.00021 3.13774 D77 -3.11702 0.00000 0.00089 -0.00006 0.00084 -3.11619 D78 0.01124 -0.00000 0.00043 -0.00001 0.00043 0.01167 D79 -3.03720 0.00001 0.00569 0.00016 0.00585 -3.03135 D80 0.10351 0.00001 0.00565 0.00016 0.00581 0.10932 D81 0.11835 0.00001 0.00617 0.00010 0.00628 0.12462 D82 -3.02414 0.00001 0.00613 0.00011 0.00624 -3.01790 D83 -3.13722 0.00000 0.00023 0.00001 0.00024 -3.13698 D84 0.01474 0.00000 0.00076 0.00000 0.00076 0.01550 D85 0.00526 0.00000 0.00027 0.00001 0.00027 0.00553 D86 -3.12597 0.00000 0.00079 0.00000 0.00080 -3.12517 D87 3.13754 -0.00000 -0.00021 -0.00001 -0.00023 3.13731 D88 -0.00345 -0.00000 -0.00021 -0.00000 -0.00022 -0.00366 D89 -0.00492 -0.00000 -0.00025 -0.00001 -0.00026 -0.00518 D90 3.13728 -0.00000 -0.00025 0.00000 -0.00025 3.13703 D91 -0.00184 0.00000 -0.00009 0.00000 -0.00008 -0.00192 D92 -3.13986 0.00000 0.00009 -0.00000 0.00009 -3.13977 D93 3.12958 -0.00000 -0.00061 0.00001 -0.00060 3.12898 D94 -0.00844 -0.00000 -0.00043 -0.00000 -0.00043 -0.00886 D95 -0.00199 -0.00000 -0.00011 -0.00001 -0.00012 -0.00211 D96 3.14146 -0.00000 -0.00003 -0.00001 -0.00004 3.14143 D97 3.13605 -0.00000 -0.00029 -0.00000 -0.00029 3.13576 D98 -0.00368 -0.00000 -0.00021 -0.00000 -0.00021 -0.00389 D99 0.00233 0.00000 0.00012 0.00001 0.00013 0.00245 D100 -3.14006 0.00000 0.00009 -0.00000 0.00008 -3.13997 D101 -3.14113 0.00000 0.00004 0.00001 0.00005 -3.14109 D102 -0.00033 0.00000 0.00000 -0.00000 0.00000 -0.00033 D103 0.00117 -0.00000 0.00006 0.00000 0.00006 0.00123 D104 -3.14104 -0.00000 0.00006 -0.00001 0.00005 -3.14099 D105 -3.13963 0.00000 0.00010 0.00001 0.00011 -3.13952 D106 0.00135 0.00000 0.00010 0.00000 0.00010 0.00145 Item Value Threshold Converged? Maximum Force 0.000063 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.020447 0.000006 NO RMS Displacement 0.003435 0.000004 NO Predicted change in Energy=-1.676366D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.211002 5.310275 7.775060 2 9 0 -0.096355 7.434398 1.220576 3 9 0 2.956066 10.162200 4.845745 4 8 0 2.658040 5.909719 5.050214 5 1 0 1.704117 5.742392 5.046779 6 7 0 4.938857 6.140710 1.566282 7 7 0 4.867532 8.182915 2.563972 8 7 0 4.703533 7.189584 3.483526 9 7 0 1.852345 7.698208 8.789229 10 7 0 -0.098559 9.183796 16.010475 11 6 0 5.007934 7.499297 1.439135 12 6 0 4.738017 5.984637 2.862127 13 6 0 4.386964 7.504276 4.857321 14 6 0 2.871706 7.314007 5.157804 15 6 0 2.029871 8.105209 4.088601 16 6 0 1.285978 7.409915 3.127873 17 6 0 0.622118 8.119865 2.132950 18 6 0 0.624617 9.521822 2.103378 19 6 0 1.397969 10.160943 3.042326 20 6 0 2.107192 9.498471 4.001445 21 6 0 2.504333 7.828750 6.495924 22 6 0 2.178519 7.102927 7.632433 23 6 0 1.781953 5.474027 9.423166 24 6 0 1.639974 6.815141 9.788602 25 6 0 1.272823 7.302923 11.131712 26 6 0 1.169831 6.434767 12.231542 27 6 0 0.817508 6.913865 13.486238 28 6 0 0.561450 8.283429 13.666544 29 6 0 0.666550 9.160466 12.573812 30 6 0 1.019052 8.672110 11.322950 31 6 0 0.197416 8.781327 14.959918 32 1 0 5.171639 7.996048 0.493108 33 1 0 4.605503 5.054457 3.393990 34 1 0 1.268280 6.328699 3.089903 35 1 0 -0.019951 10.039068 1.396287 36 1 0 2.487556 8.904581 6.620564 37 1 0 1.640434 4.600440 10.043161 38 1 0 1.374549 5.375555 12.118206 39 1 0 0.741799 6.237500 14.330534 40 1 0 0.470278 10.217901 12.713710 41 1 0 1.102508 9.342778 10.476028 42 1 0 4.668348 8.540663 5.030113 43 1 0 4.945703 6.845937 5.527735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.266158 0.000000 3 F 5.716396 5.468091 0.000000 4 O 2.825590 4.957566 4.267812 0.000000 5 H 2.808411 4.554603 4.598097 0.968494 0.000000 6 N 6.832257 5.210230 5.555063 4.170524 4.768235 7 N 6.516491 5.196649 3.574600 4.028731 4.704007 8 N 5.306767 5.312231 3.707523 2.876909 3.678943 9 N 2.619046 7.819945 4.779176 4.222330 4.225295 10 N 9.389372 14.893002 11.616334 11.766297 11.631661 11 C 7.263511 5.109378 4.786043 4.592239 5.197790 12 C 5.565741 5.307320 4.956019 3.019874 3.746456 13 C 4.249900 5.773296 3.018636 2.359872 3.215245 14 C 3.361771 4.932103 2.866478 1.424519 1.961012 15 C 4.629735 3.632684 2.379562 2.477796 2.570433 16 C 5.182712 2.355679 3.649021 2.797952 2.576368 17 C 6.500134 1.348516 4.120400 4.188096 3.913246 18 C 7.240285 2.378336 3.655997 5.085857 4.910501 19 C 6.825597 3.603585 2.383272 4.867473 4.861599 20 C 5.638434 4.104784 1.368928 3.779218 3.919608 21 C 2.839885 5.894776 2.893466 2.407567 2.663316 22 C 1.798610 6.811522 4.210625 2.884708 2.960020 23 C 1.710893 8.640231 6.656598 4.481079 4.385299 24 C 2.577799 8.764097 6.112834 4.930372 4.862077 25 C 4.014716 10.006126 7.107894 6.390967 6.296641 26 C 4.712616 11.128516 8.463710 7.352680 7.237794 27 C 6.093512 12.310669 9.475401 8.692661 8.566381 28 C 6.802224 12.492225 9.331156 9.179942 9.058858 29 C 6.343290 11.509010 8.122092 8.434330 8.331627 30 C 5.030925 10.238849 6.922902 7.047290 6.960092 31 C 8.229515 13.808332 10.574188 10.606744 10.477385 32 H 8.306959 5.347562 5.342886 5.606975 6.151309 33 H 4.999284 5.700466 5.560330 2.695768 3.409253 34 H 4.886369 2.564992 4.541732 2.439220 2.088797 35 H 8.247871 2.611708 4.557477 6.129792 5.895755 36 H 3.785284 6.164244 2.225104 3.385891 3.618012 37 H 2.444114 9.427924 7.725101 5.261107 5.125616 38 H 4.423442 11.187526 8.848834 7.203416 7.088601 39 H 6.781781 13.191136 10.500832 9.481759 9.346619 40 H 7.176711 11.838965 8.251492 9.059575 8.962944 41 H 4.978461 9.525890 5.983913 6.606438 6.542282 42 H 4.899867 6.199902 2.365435 3.311134 4.076428 43 H 3.858409 6.657346 3.927004 2.517525 3.457891 6 7 8 9 10 6 N 0.000000 7 N 2.274000 0.000000 8 N 2.198031 1.363519 0.000000 9 N 8.007704 6.933983 6.044705 0.000000 10 N 15.597137 14.369144 13.563238 7.626231 0.000000 11 C 1.366271 1.323746 2.090005 8.001325 15.531831 12 C 1.320572 2.222183 1.356180 6.811312 14.370322 13 C 3.604836 2.439457 1.444493 4.682073 12.138103 14 C 4.306828 3.386191 2.484809 3.791300 11.406098 15 C 4.322447 3.222243 2.890148 4.721554 12.158316 16 C 4.170489 3.707162 3.443068 5.696915 13.077654 17 C 4.782510 4.267704 4.398571 6.782131 13.936894 18 C 5.507546 4.472935 4.897112 7.038003 13.929989 19 C 5.556875 4.022348 4.466585 6.268845 13.090734 20 C 5.022242 3.378830 3.512860 5.121403 12.213974 21 C 5.751327 4.601130 3.784119 2.387756 9.956801 22 C 6.733760 5.838362 4.857637 1.341241 8.927860 23 C 8.493594 7.994212 6.837989 2.313831 7.790466 24 C 8.885046 8.030145 7.019942 1.350428 6.880751 25 C 10.309608 9.332872 8.383160 2.445266 5.405618 26 C 11.315467 10.497187 9.464913 3.729829 4.842139 27 C 12.636006 11.717896 10.734591 4.873189 3.516183 28 C 13.044895 11.908802 11.047498 5.079084 2.596206 29 C 12.187587 10.899576 10.139769 4.226982 3.520879 30 C 10.815056 9.579656 8.788051 2.839472 4.846006 31 C 14.451422 13.259998 12.431665 6.479918 1.163294 32 H 2.155961 2.101399 3.132429 8.940473 16.430899 33 H 2.152113 3.247282 2.139250 6.608926 14.083868 34 H 3.978681 4.082811 3.563289 5.890586 13.302669 35 H 6.309982 5.356892 5.898087 7.977513 14.639405 36 H 6.260481 4.758259 4.206278 2.561628 9.743531 37 H 9.225481 8.898683 7.688631 3.348644 7.722700 38 H 11.163909 10.552990 9.430299 4.087187 5.641144 39 H 13.436919 12.619758 11.587035 5.837212 3.494148 40 H 12.682935 11.246964 10.596577 4.864207 3.501658 41 H 10.215400 8.838627 8.154674 2.472278 5.665505 42 H 4.222686 2.499902 2.053919 4.771851 11.987718 43 H 4.023743 3.252309 2.086990 4.575213 11.865834 11 12 13 14 15 11 C 0.000000 12 C 2.095700 0.000000 13 C 3.474137 2.532458 0.000000 14 C 4.292587 3.243528 1.556437 0.000000 15 C 4.031831 3.651728 2.551066 1.574129 0.000000 16 C 4.088128 3.744144 3.551903 2.577665 1.399932 17 C 4.483510 4.693774 4.687772 3.854840 2.409679 18 C 4.872915 5.477905 5.080349 4.387867 2.814719 19 C 4.763027 5.350693 4.391603 3.840858 2.391659 20 C 4.356195 4.535010 3.147491 2.587186 1.398125 21 C 5.652228 4.646997 2.516864 1.480030 2.469160 22 C 6.820532 5.527877 3.569252 2.578537 3.685840 23 C 8.846097 7.214310 5.635152 4.771416 5.953333 24 C 9.029111 7.633064 5.686686 4.817710 5.857160 25 C 10.389210 9.062642 7.007596 6.184184 7.128970 26 C 11.503926 10.035960 8.116214 7.328521 8.356886 27 C 12.768520 11.362464 9.356698 8.587354 9.550116 28 C 13.034402 11.809470 9.635561 8.869934 9.691492 29 C 12.065991 10.999071 8.725175 7.954200 8.658581 30 C 10.722709 9.624902 7.383158 6.579194 7.326591 31 C 14.408201 13.221009 11.011159 10.265783 11.045386 32 H 1.080984 3.137842 4.461380 5.245404 4.776002 33 H 3.156051 1.079663 2.861942 3.350023 4.052586 34 H 4.252100 3.494186 3.772524 2.796073 2.175640 35 H 5.633108 6.420698 6.150190 5.471440 3.897453 36 H 5.930796 5.264645 2.945781 2.194803 2.694310 37 H 9.683630 7.942183 6.547413 5.722429 6.920394 38 H 11.478430 9.867061 8.144111 7.378772 8.506176 39 H 13.637457 12.147348 10.229062 9.478099 10.490218 40 H 12.453802 11.540702 9.188418 8.443410 9.016003 41 H 10.015798 9.081053 6.762958 5.960661 6.571971 42 H 3.754316 3.352356 1.087719 2.179200 2.835071 43 H 4.140943 2.808993 1.093185 2.158101 3.486968 16 17 18 19 20 16 C 0.000000 17 C 1.390902 0.000000 18 C 2.438676 1.402272 0.000000 19 C 2.754635 2.365356 1.374108 0.000000 20 C 2.408234 2.756315 2.408575 1.364469 0.000000 21 C 3.606048 4.760569 5.068953 4.311671 3.027890 22 C 4.602384 5.805244 6.231863 5.570440 4.350609 23 C 6.604875 7.841742 8.444133 7.926522 6.759955 24 C 6.696596 7.832455 8.210953 7.534269 6.396073 25 C 8.004566 9.059168 9.319577 8.580333 7.507151 26 C 9.156484 10.252858 10.602211 9.918575 8.831728 27 C 10.380812 11.418833 11.679390 10.952431 9.914876 28 C 10.599602 11.534913 11.629464 10.821222 9.863052 29 C 9.626728 10.492684 10.476752 9.611720 8.699148 30 C 8.296004 9.215130 9.267044 8.421932 7.447910 31 C 11.960896 12.851031 12.884931 12.057100 11.146733 32 H 4.731163 4.837618 5.059285 5.042407 4.894542 33 H 4.079001 5.182113 6.121314 6.040541 5.134182 34 H 1.082027 2.131093 3.403465 3.834733 3.403255 35 H 3.408268 2.153664 1.087653 2.175959 3.406440 36 H 3.984559 4.922836 4.925089 3.945812 2.712410 37 H 7.472616 8.717496 9.396384 8.943694 7.791720 38 H 9.218057 10.382809 10.865115 10.260219 9.133292 39 H 11.276981 12.342555 12.661116 11.968609 10.917340 40 H 10.021897 10.787830 10.634260 9.715942 8.893853 41 H 7.600330 8.445901 8.388189 7.484425 6.553919 42 H 4.041972 4.994256 5.087260 4.155957 2.921485 43 H 4.412596 5.642769 6.128488 5.454625 4.174044 21 22 23 24 25 21 C 0.000000 22 C 1.387309 0.000000 23 C 3.825611 2.453019 0.000000 24 C 3.551936 2.240963 1.397243 0.000000 25 C 4.825313 3.620116 2.554056 1.475356 0.000000 26 C 6.051561 4.755596 3.030625 2.516679 1.404965 27 C 7.248922 6.012913 4.417221 3.789288 2.429499 28 C 7.443072 6.357593 5.233414 4.284567 2.809416 29 C 6.487807 5.562081 4.975995 3.769019 2.428515 30 C 5.120302 4.174520 3.797227 2.487590 1.405576 31 C 8.824311 7.773920 6.641130 5.717461 4.242327 32 H 6.570869 7.792715 9.879094 10.013662 11.351700 33 H 4.661932 5.296308 6.670790 7.265358 8.719788 34 H 3.921601 4.697078 6.411283 6.726615 8.100606 35 H 6.104410 7.234896 9.408361 9.142211 10.194914 36 H 1.083157 2.089340 4.485661 3.888525 4.938759 37 H 4.873519 3.516188 1.080544 2.229282 2.936579 38 H 6.237358 4.873637 2.727438 2.751347 2.167549 39 H 8.186557 6.904903 5.074157 4.665783 3.413147 40 H 6.964645 6.200042 5.920516 4.637157 3.412315 41 H 4.483149 3.776343 4.066620 2.674019 2.149404 42 H 2.708945 3.877939 6.085594 5.898449 7.091622 43 H 2.804211 3.486131 5.202483 5.392938 6.715910 26 27 28 29 30 26 C 0.000000 27 C 1.388499 0.000000 28 C 2.418039 1.404913 0.000000 29 C 2.792826 2.429511 1.405099 0.000000 30 C 2.419500 2.794970 2.419278 1.388310 0.000000 31 C 3.727730 2.458386 1.432913 2.461165 3.730221 32 H 12.499716 13.745945 13.959794 12.945853 11.618370 33 H 9.581827 10.938910 11.502434 10.800175 9.424354 34 H 9.142784 10.422542 10.778957 9.915922 8.563688 35 H 11.480824 12.515397 12.408848 11.233000 10.074063 36 H 6.270523 7.340946 7.330863 6.230787 4.931834 37 H 2.893999 4.228939 5.278022 5.305326 4.313058 38 H 1.084751 2.132652 3.393260 3.877421 3.409705 39 H 2.151254 1.084453 2.158526 3.411080 3.879402 40 H 3.877366 3.410868 2.158330 1.084556 2.150543 41 H 3.397483 3.878428 3.405049 2.150348 1.083530 42 H 8.278587 9.433000 9.566646 8.561889 7.275606 43 H 7.705018 8.965733 9.355654 8.562441 7.234501 31 32 33 34 35 31 C 0.000000 32 H 15.318229 0.000000 33 H 12.926386 4.169962 0.000000 34 H 12.167965 4.975903 3.585139 0.000000 35 H 13.623555 5.651750 7.087454 4.277233 0.000000 36 H 8.648974 6.750959 5.451598 4.537331 5.904890 37 H 6.613366 10.733269 7.294466 7.174480 10.349105 38 H 4.589145 12.507110 9.308819 9.079099 11.775082 39 H 2.676478 14.635243 11.659150 11.253323 13.502849 40 H 2.680233 13.280909 11.428841 10.410589 11.329447 41 H 4.608653 10.864171 8.989768 7.979160 9.175317 42 H 10.892574 4.597208 3.851556 4.496406 6.118011 43 H 10.735829 5.169262 2.806778 4.442297 7.205739 36 37 38 39 40 36 H 0.000000 37 H 5.563938 0.000000 38 H 6.626981 2.230989 0.000000 39 H 8.342939 4.676439 2.457176 0.000000 40 H 6.551385 6.329057 4.961920 4.304816 0.000000 41 H 4.120070 4.792338 4.302281 4.962870 2.484507 42 H 2.723568 7.058631 8.432561 10.354718 8.914852 43 H 3.387443 6.029604 7.638683 9.774061 9.112508 41 42 43 41 H 0.000000 42 H 6.558703 0.000000 43 H 6.744625 1.787918 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): 0.3320613 0.0572619 0.0543145 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 2799.0108718537 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2798.9625440767 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27449.chk" B after Tr= -0.004466 0.002506 -0.001249 Rot= 1.000000 -0.000042 0.000019 0.000172 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1754.77273018 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005585 0.000010246 -0.000027449 2 9 0.000006509 -0.000000286 0.000004403 3 9 0.000006357 0.000008253 -0.000012217 4 8 -0.000013657 0.000022644 0.000016171 5 1 0.000009850 0.000002733 -0.000000374 6 7 0.000002906 -0.000045255 0.000037816 7 7 -0.000011754 0.000032799 -0.000074226 8 7 0.000058476 -0.000039256 0.000077205 9 7 0.000010144 0.000014519 -0.000031783 10 7 0.000004535 -0.000003115 0.000001931 11 6 -0.000005551 0.000044269 0.000038296 12 6 -0.000043128 0.000017072 -0.000042558 13 6 -0.000104549 0.000007878 -0.000014932 14 6 0.000067187 -0.000067191 -0.000001427 15 6 -0.000017910 0.000042138 -0.000016156 16 6 -0.000010530 -0.000011335 0.000010979 17 6 -0.000011333 0.000009550 -0.000011153 18 6 0.000006111 -0.000018420 -0.000012122 19 6 -0.000015604 0.000007769 0.000008565 20 6 0.000012460 -0.000016597 -0.000002852 21 6 0.000021310 0.000001369 -0.000018391 22 6 -0.000020100 -0.000012008 0.000035058 23 6 -0.000009668 0.000016277 0.000013876 24 6 0.000002127 -0.000028216 0.000015193 25 6 -0.000001741 0.000008160 -0.000003538 26 6 0.000002244 -0.000004913 0.000002925 27 6 -0.000000023 0.000001871 -0.000001057 28 6 0.000002773 -0.000002769 0.000008135 29 6 0.000000894 -0.000000510 -0.000000413 30 6 -0.000003065 -0.000002253 -0.000004528 31 6 -0.000008252 0.000005405 -0.000008527 32 1 0.000001832 -0.000000249 0.000000964 33 1 0.000013480 -0.000011095 -0.000011914 34 1 0.000010935 0.000001154 -0.000002823 35 1 -0.000002281 0.000005120 0.000007072 36 1 0.000004031 -0.000001792 0.000010550 37 1 0.000000937 -0.000002389 -0.000004863 38 1 0.000001957 0.000001837 -0.000002322 39 1 0.000000831 -0.000000379 -0.000001096 40 1 -0.000000331 -0.000000586 -0.000000615 41 1 -0.000000470 0.000001005 0.000001887 42 1 0.000014356 0.000000687 0.000006394 43 1 0.000012119 0.000005857 0.000009918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104549 RMS 0.000022058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064632 RMS 0.000011320 Search for a local minimum. Step number 16 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -2.18D-07 DEPred=-1.68D-07 R= 1.30D+00 Trust test= 1.30D+00 RLast= 1.26D-02 DXMaxT set to 7.11D-02 ITU= 0 0 0 0 0 0 0 1 -1 1 0 1 -1 -1 0 0 Eigenvalues --- 0.00053 0.00340 0.00505 0.00808 0.00992 Eigenvalues --- 0.01104 0.01402 0.01481 0.01517 0.01681 Eigenvalues --- 0.01732 0.01758 0.01940 0.02002 0.02012 Eigenvalues --- 0.02018 0.02083 0.02089 0.02104 0.02126 Eigenvalues --- 0.02130 0.02148 0.02158 0.02166 0.02171 Eigenvalues --- 0.02193 0.02233 0.02258 0.02301 0.02361 Eigenvalues --- 0.02437 0.02557 0.03339 0.03446 0.03764 Eigenvalues --- 0.04583 0.05228 0.05677 0.06926 0.07604 Eigenvalues --- 0.07924 0.08761 0.09658 0.12868 0.15868 Eigenvalues --- 0.15945 0.15963 0.15982 0.16000 0.16000 Eigenvalues --- 0.16003 0.16011 0.16055 0.16086 0.16268 Eigenvalues --- 0.16724 0.20551 0.22041 0.22942 0.22984 Eigenvalues --- 0.23300 0.23467 0.23503 0.23710 0.23954 Eigenvalues --- 0.24013 0.24579 0.24730 0.24910 0.24945 Eigenvalues --- 0.24973 0.24994 0.25038 0.25581 0.25879 Eigenvalues --- 0.26198 0.27583 0.31411 0.32914 0.33961 Eigenvalues --- 0.34389 0.35000 0.35026 0.35114 0.35342 Eigenvalues --- 0.35382 0.35395 0.35458 0.35541 0.35768 Eigenvalues --- 0.35829 0.35891 0.36025 0.38142 0.39184 Eigenvalues --- 0.40363 0.40698 0.41145 0.41872 0.42641 Eigenvalues --- 0.43744 0.44147 0.44532 0.44769 0.44805 Eigenvalues --- 0.45724 0.46081 0.46088 0.47590 0.48956 Eigenvalues --- 0.49127 0.49887 0.50843 0.51176 0.52479 Eigenvalues --- 0.53192 0.53545 0.54615 0.55275 0.56805 Eigenvalues --- 0.58843 0.69137 1.25603 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.92238796D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.07092 -0.79409 -0.20149 -0.63732 0.56197 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00345599 RMS(Int)= 0.00000390 Iteration 2 RMS(Cart)= 0.00000662 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.39888 -0.00002 0.00004 -0.00005 -0.00001 3.39887 R2 3.23312 0.00001 0.00000 0.00002 0.00002 3.23314 R3 2.54833 -0.00001 -0.00003 0.00000 -0.00003 2.54830 R4 2.58690 0.00000 0.00003 -0.00003 0.00000 2.58690 R5 1.83019 -0.00001 0.00007 -0.00003 0.00004 1.83023 R6 2.69195 -0.00003 -0.00006 -0.00002 -0.00008 2.69187 R7 2.58188 0.00003 -0.00011 0.00005 -0.00006 2.58182 R8 2.49552 -0.00004 -0.00001 -0.00001 -0.00002 2.49550 R9 2.57668 0.00005 -0.00014 0.00008 -0.00006 2.57662 R10 2.50152 -0.00004 0.00006 -0.00004 0.00003 2.50154 R11 2.56281 0.00001 0.00010 -0.00003 0.00006 2.56287 R12 2.72970 -0.00002 -0.00002 -0.00003 -0.00004 2.72965 R13 2.53458 -0.00002 -0.00005 0.00000 -0.00005 2.53452 R14 2.55194 0.00002 -0.00001 0.00002 0.00002 2.55196 R15 2.19831 -0.00000 0.00000 -0.00000 0.00000 2.19831 R16 2.04276 -0.00000 0.00001 -0.00000 0.00001 2.04277 R17 2.04027 0.00000 0.00000 0.00000 0.00001 2.04027 R18 2.94124 -0.00006 0.00007 -0.00017 -0.00010 2.94114 R19 2.05549 0.00001 0.00000 0.00001 0.00002 2.05551 R20 2.06582 0.00001 0.00001 0.00000 0.00002 2.06584 R21 2.97467 0.00004 0.00034 0.00006 0.00040 2.97507 R22 2.79685 -0.00002 -0.00014 -0.00002 -0.00015 2.79670 R23 2.64549 0.00000 -0.00001 0.00003 0.00002 2.64550 R24 2.64207 -0.00000 -0.00003 0.00001 -0.00002 2.64206 R25 2.62842 0.00001 0.00001 -0.00000 0.00001 2.62843 R26 2.04474 -0.00000 0.00001 -0.00001 0.00001 2.04474 R27 2.64991 -0.00001 0.00003 -0.00001 0.00002 2.64993 R28 2.59669 0.00000 -0.00001 -0.00001 -0.00002 2.59667 R29 2.05537 -0.00000 0.00002 -0.00001 0.00001 2.05538 R30 2.57847 0.00001 -0.00002 0.00002 -0.00000 2.57847 R31 2.62163 -0.00000 0.00009 -0.00004 0.00005 2.62169 R32 2.04687 -0.00000 0.00002 -0.00001 0.00002 2.04689 R33 2.64041 -0.00001 -0.00004 -0.00001 -0.00004 2.64036 R34 2.04193 -0.00000 0.00002 -0.00000 0.00002 2.04195 R35 2.78802 -0.00001 -0.00000 -0.00002 -0.00002 2.78800 R36 2.65500 -0.00000 -0.00002 0.00000 -0.00002 2.65498 R37 2.65615 -0.00000 -0.00001 -0.00001 -0.00002 2.65614 R38 2.62388 -0.00000 0.00002 -0.00001 0.00001 2.62390 R39 2.04988 -0.00000 0.00003 -0.00001 0.00002 2.04991 R40 2.65490 0.00000 -0.00000 0.00000 -0.00000 2.65490 R41 2.04932 -0.00000 0.00001 -0.00000 0.00001 2.04933 R42 2.65525 0.00000 0.00002 -0.00000 0.00001 2.65527 R43 2.70781 -0.00000 0.00001 -0.00001 0.00001 2.70782 R44 2.62353 -0.00000 0.00000 -0.00000 0.00000 2.62353 R45 2.04951 -0.00000 0.00001 -0.00000 0.00001 2.04952 R46 2.04757 -0.00000 0.00002 -0.00000 0.00001 2.04759 A1 1.54726 -0.00001 -0.00000 -0.00001 -0.00001 1.54725 A2 1.89475 -0.00000 -0.00005 0.00010 0.00004 1.89479 A3 1.78905 0.00000 0.00007 -0.00005 0.00002 1.78907 A4 1.78196 -0.00001 0.00001 0.00001 0.00003 1.78199 A5 1.91261 -0.00001 0.00004 -0.00007 -0.00003 1.91259 A6 2.10487 -0.00001 0.00001 -0.00001 0.00000 2.10487 A7 2.25869 0.00002 -0.00010 0.00004 -0.00006 2.25862 A8 1.96740 -0.00001 -0.00002 -0.00004 -0.00006 1.96734 A9 2.01427 0.00001 -0.00003 0.00002 -0.00002 2.01426 A10 2.14844 -0.00001 0.00007 -0.00003 0.00004 2.14848 A11 2.12046 -0.00001 -0.00004 0.00002 -0.00002 2.12043 A12 1.92674 0.00000 -0.00009 0.00008 -0.00001 1.92673 A13 2.21916 -0.00002 -0.00002 -0.00005 -0.00006 2.21910 A14 2.13724 0.00002 0.00011 -0.00003 0.00008 2.13732 A15 1.95017 -0.00000 0.00021 -0.00016 0.00005 1.95021 A16 1.87755 -0.00000 -0.00002 0.00006 0.00004 1.87759 A17 1.91776 0.00000 -0.00001 -0.00002 -0.00003 1.91773 A18 1.91522 0.00001 -0.00013 0.00013 0.00000 1.91522 A19 1.88134 0.00000 -0.00010 0.00006 -0.00004 1.88130 A20 1.92214 -0.00001 0.00005 -0.00007 -0.00002 1.92212 A21 1.82549 0.00002 0.00003 0.00005 0.00008 1.82558 A22 1.94333 -0.00001 -0.00014 0.00014 0.00000 1.94333 A23 1.95401 -0.00001 0.00017 -0.00014 0.00004 1.95405 A24 1.90505 0.00000 0.00002 0.00004 0.00006 1.90512 A25 1.95377 -0.00001 0.00021 -0.00006 0.00015 1.95392 A26 1.88236 0.00001 -0.00028 -0.00003 -0.00031 1.88205 A27 2.09518 -0.00003 -0.00009 0.00003 -0.00006 2.09511 A28 2.11023 0.00003 -0.00000 0.00002 0.00002 2.11025 A29 2.07321 -0.00000 0.00011 -0.00006 0.00005 2.07326 A30 2.08404 0.00001 -0.00005 0.00003 -0.00002 2.08401 A31 2.12829 -0.00001 0.00005 0.00001 0.00006 2.12836 A32 2.06819 0.00000 0.00001 -0.00005 -0.00004 2.06815 A33 2.07008 -0.00000 0.00005 -0.00002 0.00002 2.07011 A34 2.08849 0.00001 -0.00000 0.00002 0.00001 2.08850 A35 2.12298 -0.00000 -0.00005 0.00001 -0.00004 2.12293 A36 2.03936 0.00000 0.00007 -0.00002 0.00004 2.03940 A37 2.08072 0.00001 -0.00009 0.00005 -0.00003 2.08068 A38 2.16104 -0.00001 0.00001 -0.00003 -0.00001 2.16103 A39 2.14961 0.00000 -0.00002 0.00001 -0.00001 2.14960 A40 2.07033 0.00002 0.00001 0.00002 0.00002 2.07035 A41 2.11817 -0.00001 0.00004 -0.00003 0.00001 2.11818 A42 2.09313 -0.00001 -0.00005 0.00002 -0.00003 2.09309 A43 2.23573 -0.00004 0.00021 -0.00014 0.00007 2.23579 A44 2.04128 0.00003 -0.00002 0.00004 0.00002 2.04130 A45 2.00616 0.00001 -0.00018 0.00010 -0.00008 2.00608 A46 1.95882 0.00002 0.00000 0.00004 0.00004 1.95886 A47 2.19220 -0.00003 0.00000 -0.00007 -0.00007 2.19213 A48 2.13113 0.00001 -0.00001 0.00004 0.00003 2.13116 A49 1.94904 0.00000 -0.00003 -0.00001 -0.00004 1.94901 A50 2.10388 -0.00001 0.00014 -0.00002 0.00012 2.10400 A51 2.23016 0.00001 -0.00012 0.00003 -0.00009 2.23007 A52 2.00217 -0.00000 0.00005 0.00001 0.00006 2.00223 A53 2.09052 -0.00000 0.00006 -0.00000 0.00005 2.09058 A54 2.19041 0.00000 -0.00011 -0.00001 -0.00012 2.19029 A55 2.12538 -0.00001 -0.00007 -0.00002 -0.00010 2.12529 A56 2.08386 0.00000 0.00003 0.00001 0.00004 2.08391 A57 2.07394 0.00000 0.00004 0.00001 0.00005 2.07399 A58 2.10920 -0.00000 -0.00002 -0.00000 -0.00003 2.10918 A59 2.10337 -0.00000 -0.00009 -0.00000 -0.00010 2.10327 A60 2.07057 0.00000 0.00011 0.00001 0.00012 2.07069 A61 2.09276 -0.00000 -0.00000 -0.00001 -0.00001 2.09275 A62 2.10137 -0.00000 0.00001 0.00000 0.00001 2.10138 A63 2.08904 0.00000 -0.00000 0.00001 0.00000 2.08905 A64 2.08867 -0.00000 0.00001 0.00001 0.00002 2.08869 A65 2.09541 0.00000 -0.00000 -0.00000 -0.00000 2.09540 A66 2.09911 -0.00000 -0.00001 -0.00001 -0.00001 2.09909 A67 2.09454 0.00000 -0.00000 -0.00000 -0.00000 2.09453 A68 2.08831 -0.00000 -0.00001 0.00000 -0.00000 2.08831 A69 2.10034 -0.00000 0.00001 -0.00000 0.00001 2.10034 A70 2.10724 -0.00000 -0.00002 -0.00001 -0.00003 2.10721 A71 2.07452 0.00000 0.00001 0.00001 0.00002 2.07454 A72 2.10142 -0.00000 0.00001 -0.00000 0.00001 2.10143 A73 3.14005 -0.00001 -0.00004 -0.00003 -0.00006 3.13999 A74 3.14098 0.00001 0.00020 -0.00051 -0.00031 3.14066 D1 -0.00508 0.00000 0.00010 -0.00003 0.00007 -0.00501 D2 3.08814 0.00000 -0.00011 0.00019 0.00008 3.08822 D3 -0.00255 -0.00000 -0.00015 0.00002 -0.00013 -0.00268 D4 3.12479 -0.00000 -0.00079 0.00002 -0.00077 3.12402 D5 -2.94168 -0.00001 0.00050 -0.00012 0.00037 -2.94131 D6 -0.88645 0.00000 0.00046 0.00003 0.00049 -0.88595 D7 1.22233 0.00000 0.00013 -0.00000 0.00012 1.22246 D8 0.00316 0.00000 -0.00006 0.00015 0.00009 0.00326 D9 3.13831 0.00000 -0.00013 0.00030 0.00017 3.13848 D10 -0.01150 -0.00001 0.00007 -0.00048 -0.00041 -0.01191 D11 3.12064 0.00000 0.00038 -0.00008 0.00029 3.12093 D12 -0.01304 -0.00001 0.00002 -0.00051 -0.00050 -0.01354 D13 -3.03909 0.00000 0.00043 -0.00021 0.00022 -3.03887 D14 0.00615 0.00000 0.00003 0.00022 0.00025 0.00641 D15 -3.12910 0.00001 0.00010 0.00008 0.00018 -3.12893 D16 0.01627 0.00001 -0.00006 0.00066 0.00060 0.01687 D17 -3.11639 -0.00000 -0.00035 0.00028 -0.00006 -3.11645 D18 3.02907 -0.00000 -0.00051 0.00032 -0.00019 3.02887 D19 -0.10359 -0.00001 -0.00080 -0.00006 -0.00086 -0.10445 D20 1.75676 -0.00001 -0.00070 -0.00009 -0.00079 1.75597 D21 -0.34641 -0.00001 -0.00065 -0.00020 -0.00085 -0.34726 D22 -2.43898 -0.00000 -0.00070 -0.00013 -0.00084 -2.43982 D23 -1.24377 0.00001 -0.00020 0.00028 0.00008 -1.24369 D24 2.93624 0.00000 -0.00016 0.00018 0.00002 2.93626 D25 0.84367 0.00001 -0.00020 0.00024 0.00004 0.84371 D26 0.01162 0.00000 -0.00002 0.00003 0.00001 0.01163 D27 -3.08354 -0.00000 0.00018 -0.00018 0.00000 -3.08354 D28 -0.01398 -0.00000 -0.00010 -0.00001 -0.00011 -0.01409 D29 3.14049 0.00000 0.00032 -0.00002 0.00030 3.14079 D30 1.17446 0.00001 0.00024 -0.00016 0.00009 1.17454 D31 -0.90678 0.00000 0.00038 -0.00037 0.00001 -0.90677 D32 -2.98940 -0.00000 0.00059 -0.00032 0.00026 -2.98914 D33 -3.02770 0.00001 0.00026 -0.00009 0.00017 -3.02753 D34 1.17424 0.00000 0.00041 -0.00031 0.00010 1.17434 D35 -0.90838 -0.00000 0.00061 -0.00026 0.00035 -0.90803 D36 -0.93432 0.00000 0.00019 -0.00007 0.00012 -0.93420 D37 -3.01556 -0.00000 0.00033 -0.00029 0.00005 -3.01551 D38 1.18501 -0.00001 0.00054 -0.00024 0.00030 1.18531 D39 -0.08456 -0.00000 0.00030 -0.00006 0.00024 -0.08432 D40 -3.12230 -0.00001 0.00016 0.00002 0.00018 -3.12212 D41 1.92196 0.00002 0.00027 0.00011 0.00038 1.92233 D42 -1.11577 0.00001 0.00012 0.00019 0.00031 -1.11546 D43 -2.23485 0.00001 0.00036 0.00004 0.00040 -2.23445 D44 1.01060 0.00001 0.00022 0.00012 0.00034 1.01094 D45 0.16627 -0.00001 -0.00131 -0.00055 -0.00186 0.16441 D46 -2.98056 -0.00000 -0.00072 -0.00046 -0.00118 -2.98174 D47 -1.87722 -0.00001 -0.00160 -0.00048 -0.00208 -1.87930 D48 1.25913 -0.00001 -0.00101 -0.00039 -0.00140 1.25773 D49 2.31004 -0.00002 -0.00157 -0.00048 -0.00205 2.30799 D50 -0.83680 -0.00001 -0.00098 -0.00039 -0.00136 -0.83816 D51 -3.06394 -0.00001 0.00005 -0.00015 -0.00011 -3.06404 D52 -0.00198 -0.00001 0.00023 -0.00036 -0.00013 -0.00211 D53 -0.02402 -0.00000 0.00018 -0.00022 -0.00004 -0.02406 D54 3.03794 -0.00001 0.00036 -0.00043 -0.00007 3.03787 D55 0.02667 0.00001 0.00005 0.00020 0.00026 0.02693 D56 3.10906 0.00001 -0.00009 0.00026 0.00017 3.10922 D57 -3.01234 0.00001 -0.00008 0.00027 0.00020 -3.01214 D58 0.07004 0.00001 -0.00022 0.00033 0.00011 0.07015 D59 -3.13465 -0.00000 0.00002 -0.00004 -0.00002 -3.13467 D60 -0.05472 -0.00000 -0.00012 -0.00002 -0.00014 -0.05486 D61 0.08383 0.00000 -0.00016 0.00016 0.00000 0.08383 D62 -3.11942 0.00000 -0.00030 0.00018 -0.00012 -3.11954 D63 -3.11892 0.00000 -0.00004 0.00017 0.00013 -3.11878 D64 0.08903 0.00000 0.00010 0.00009 0.00019 0.08922 D65 0.08497 0.00000 0.00010 0.00015 0.00026 0.08523 D66 -2.99027 0.00001 0.00023 0.00008 0.00031 -2.98996 D67 -0.03802 0.00000 -0.00015 -0.00004 -0.00019 -0.03821 D68 3.03386 -0.00000 -0.00029 0.00004 -0.00025 3.03361 D69 3.04179 -0.00001 0.00006 -0.00014 -0.00008 3.04171 D70 -0.03893 -0.00001 0.00021 -0.00020 0.00001 -0.03892 D71 0.06165 -0.00000 0.00088 -0.00014 0.00073 0.06238 D72 -3.13281 0.00000 0.00065 0.00009 0.00074 -3.13207 D73 -3.07479 -0.00001 0.00030 -0.00024 0.00006 -3.07473 D74 0.01394 -0.00000 0.00007 0.00000 0.00007 0.01401 D75 0.00988 0.00000 0.00017 -0.00001 0.00017 0.01005 D76 3.13774 -0.00000 -0.00027 0.00000 -0.00027 3.13747 D77 -3.11619 0.00000 0.00088 -0.00001 0.00086 -3.11532 D78 0.01167 -0.00000 0.00043 -0.00000 0.00043 0.01210 D79 -3.03135 0.00000 0.00615 -0.00001 0.00614 -3.02521 D80 0.10932 0.00000 0.00611 -0.00001 0.00610 0.11542 D81 0.12462 0.00001 0.00662 -0.00003 0.00659 0.13121 D82 -3.01790 0.00001 0.00658 -0.00002 0.00655 -3.01134 D83 -3.13698 0.00000 0.00024 0.00000 0.00025 -3.13674 D84 0.01550 0.00000 0.00080 -0.00001 0.00079 0.01629 D85 0.00553 0.00000 0.00028 0.00000 0.00028 0.00581 D86 -3.12517 0.00000 0.00083 -0.00001 0.00083 -3.12435 D87 3.13731 -0.00000 -0.00023 -0.00000 -0.00023 3.13708 D88 -0.00366 -0.00000 -0.00022 -0.00000 -0.00022 -0.00389 D89 -0.00518 -0.00000 -0.00027 0.00000 -0.00027 -0.00545 D90 3.13703 -0.00000 -0.00026 0.00000 -0.00026 3.13677 D91 -0.00192 0.00000 -0.00009 -0.00001 -0.00009 -0.00202 D92 -3.13977 0.00000 0.00010 0.00000 0.00010 -3.13967 D93 3.12898 -0.00000 -0.00063 0.00000 -0.00063 3.12835 D94 -0.00886 -0.00000 -0.00045 0.00001 -0.00044 -0.00930 D95 -0.00211 -0.00000 -0.00012 0.00001 -0.00011 -0.00222 D96 3.14143 -0.00000 -0.00004 0.00002 -0.00002 3.14141 D97 3.13576 -0.00000 -0.00031 0.00000 -0.00030 3.13546 D98 -0.00389 -0.00000 -0.00022 0.00002 -0.00021 -0.00410 D99 0.00245 0.00000 0.00013 -0.00001 0.00012 0.00258 D100 -3.13997 -0.00000 0.00008 -0.00000 0.00008 -3.13989 D101 -3.14109 0.00000 0.00005 -0.00002 0.00003 -3.14106 D102 -0.00033 0.00000 0.00000 -0.00002 -0.00001 -0.00034 D103 0.00123 -0.00000 0.00007 0.00000 0.00007 0.00130 D104 -3.14099 -0.00000 0.00006 0.00000 0.00006 -3.14093 D105 -3.13952 0.00000 0.00012 -0.00000 0.00011 -3.13941 D106 0.00145 0.00000 0.00010 -0.00000 0.00010 0.00155 Item Value Threshold Converged? Maximum Force 0.000065 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.019417 0.000006 NO RMS Displacement 0.003456 0.000004 NO Predicted change in Energy=-1.408758D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.208989 5.310156 7.774543 2 9 0 -0.098483 7.436545 1.223867 3 9 0 2.960144 10.161838 4.845698 4 8 0 2.659003 5.909492 5.050480 5 1 0 1.704944 5.742813 5.047438 6 7 0 4.937051 6.139728 1.564688 7 7 0 4.867148 8.181782 2.562731 8 7 0 4.704139 7.188394 3.482353 9 7 0 1.854163 7.698409 8.789332 10 7 0 -0.101144 9.183565 16.009616 11 6 0 5.006317 7.498286 1.437651 12 6 0 4.737303 5.983516 2.860675 13 6 0 4.388809 7.502949 4.856439 14 6 0 2.873723 7.313574 5.158079 15 6 0 2.031341 8.105620 4.089622 16 6 0 1.285885 7.410896 3.129680 17 6 0 0.621478 8.121394 2.135510 18 6 0 0.624894 9.523364 2.106144 19 6 0 1.399850 10.161866 3.044176 20 6 0 2.109678 9.498816 4.002445 21 6 0 2.507487 7.828475 6.496361 22 6 0 2.179806 7.102910 7.632531 23 6 0 1.779325 5.474113 9.422480 24 6 0 1.639733 6.815351 9.788287 25 6 0 1.272448 7.303205 11.131320 26 6 0 1.174485 6.435820 12.232204 27 6 0 0.821662 6.914817 13.486805 28 6 0 0.560136 8.283503 13.665923 29 6 0 0.660427 9.159815 12.572147 30 6 0 1.013457 8.671569 11.321389 31 6 0 0.195549 8.781296 14.959184 32 1 0 5.169157 7.995161 0.491537 33 1 0 4.605303 5.053238 3.392500 34 1 0 1.267324 6.329694 3.091633 35 1 0 -0.020274 10.041127 1.399967 36 1 0 2.492649 8.904298 6.621399 37 1 0 1.635169 4.600628 10.042023 38 1 0 1.384067 5.377450 12.119765 39 1 0 0.749933 6.239092 14.331966 40 1 0 0.460003 10.216590 12.711163 41 1 0 1.093280 9.341682 10.473669 42 1 0 4.671008 8.539107 5.029329 43 1 0 4.947632 6.844055 5.526251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.263423 0.000000 3 F 5.716746 5.468097 0.000000 4 O 2.825285 4.957679 4.267911 0.000000 5 H 2.806841 4.554204 4.598262 0.968514 0.000000 6 N 6.833214 5.210997 5.554328 4.170522 4.767977 7 N 6.517287 5.196675 3.573405 4.028412 4.703389 8 N 5.308150 5.312957 3.706967 2.877012 3.678909 9 N 2.619055 7.817779 4.779532 4.222204 4.224736 10 N 9.389166 14.888602 11.617295 11.766079 11.630566 11 C 7.264239 5.109648 4.784989 4.592024 5.197241 12 C 5.567036 5.308037 4.955500 3.019943 3.746341 13 C 4.251505 5.773715 3.018425 2.359870 3.215228 14 C 3.361762 4.932257 2.866645 1.424475 1.961015 15 C 4.628696 3.632680 2.379571 2.477940 2.570370 16 C 5.180732 2.355685 3.649047 2.798060 2.576026 17 C 6.497842 1.348501 4.120423 4.188206 3.912911 18 C 7.238179 2.378340 3.655981 5.085940 4.910223 19 C 6.824234 3.603596 2.383275 4.867587 4.861499 20 C 5.637682 4.104806 1.368929 3.779336 3.919615 21 C 2.839856 5.894394 2.893815 2.407493 2.663351 22 C 1.798607 6.809764 4.210986 2.884590 2.959403 23 C 1.710902 8.636814 6.657028 4.480822 4.383916 24 C 2.577756 8.761082 6.113234 4.930142 4.861094 25 C 4.014637 10.002743 7.108385 6.390742 6.295673 26 C 4.712542 11.126787 8.463584 7.352412 7.237576 27 C 6.093402 12.308474 9.475494 8.692415 8.566020 28 C 6.802048 12.488229 9.331909 9.179707 9.057813 29 C 6.343100 11.503437 8.123469 8.434119 8.329956 30 C 5.030757 10.233360 6.924238 7.047070 6.958321 31 C 8.229326 13.804121 10.575040 10.606520 10.476324 32 H 8.307469 5.347559 5.341625 5.606680 6.150616 33 H 5.001063 5.701642 5.560227 2.696322 3.409753 34 H 4.884243 2.564975 4.541773 2.439348 2.088328 35 H 8.245418 2.611700 4.557470 6.129860 5.895416 36 H 3.785242 6.164545 2.225550 3.385900 3.618400 37 H 2.444210 9.423792 7.725569 5.260881 5.123996 38 H 4.423345 11.187423 8.847962 7.203008 7.089024 39 H 6.781708 13.189995 10.500583 9.481517 9.346700 40 H 7.176508 11.832098 8.253438 9.059402 8.960873 41 H 4.978282 9.518860 5.985974 6.606239 6.539876 42 H 4.901414 6.200422 2.365170 3.311115 4.076411 43 H 3.861066 6.657689 3.926951 2.517457 3.457892 6 7 8 9 10 6 N 0.000000 7 N 2.273975 0.000000 8 N 2.198041 1.363486 0.000000 9 N 8.008069 6.934139 6.045371 0.000000 10 N 15.598214 14.370323 13.564799 7.626363 0.000000 11 C 1.366242 1.323760 2.090012 8.001459 15.532820 12 C 1.320562 2.222162 1.356213 6.811925 14.371692 13 C 3.604798 2.439409 1.444470 4.682978 12.139913 14 C 4.306703 3.385758 2.484784 3.791253 11.406251 15 C 4.322404 3.221645 2.890317 4.720645 12.157126 16 C 4.170861 3.706905 3.443596 5.695372 13.075127 17 C 4.782991 4.267538 4.399159 6.780249 13.933456 18 C 5.507891 4.472699 4.897579 7.036091 13.926562 19 C 5.556822 4.021776 4.466751 6.267522 13.088647 20 C 5.021969 3.378017 3.512802 5.120649 12.213078 21 C 5.751178 4.600681 3.784076 2.387774 9.957070 22 C 6.734154 5.838548 4.858348 1.341213 8.927901 23 C 8.494655 7.995140 6.839474 2.313865 7.790158 24 C 8.885738 8.030690 7.021007 1.350437 6.880699 25 C 10.310356 9.333514 8.384294 2.445299 5.405578 26 C 11.315496 10.496801 9.464920 3.729539 4.842125 27 C 12.636221 11.717788 10.734876 4.873021 3.516157 28 C 13.045805 11.909725 11.048852 5.079171 2.596209 29 C 12.189117 10.901442 10.142113 4.227340 3.520901 30 C 10.816563 9.581488 8.790418 2.839919 4.846023 31 C 14.452413 13.261044 12.433116 6.480024 1.163295 32 H 2.155959 2.101401 3.132426 8.940395 16.431651 33 H 2.152072 3.247286 2.139330 6.609954 14.085519 34 H 3.979264 4.082732 3.563948 5.889103 13.300058 35 H 6.310556 5.356872 5.898686 7.975247 14.635020 36 H 6.260054 4.757422 4.205785 2.561594 9.743940 37 H 9.226942 8.900009 7.690539 3.348648 7.722063 38 H 11.163082 10.551446 9.429066 4.086517 5.641214 39 H 13.436711 12.619048 11.586675 5.836927 3.494104 40 H 12.684978 11.249624 10.599699 4.864738 3.501688 41 H 10.217486 8.841401 8.158030 2.473111 5.665541 42 H 4.222741 2.500052 2.053938 4.772736 11.989806 43 H 4.023701 3.252452 2.086955 4.576807 11.868630 11 12 13 14 15 11 C 0.000000 12 C 2.095685 0.000000 13 C 3.474112 2.532430 0.000000 14 C 4.292279 3.243463 1.556385 0.000000 15 C 4.031413 3.651831 2.551251 1.574339 0.000000 16 C 4.088058 3.744605 3.552227 2.577810 1.399941 17 C 4.483535 4.694294 4.688146 3.855010 2.409671 18 C 4.872853 5.478298 5.080675 4.388019 2.814654 19 C 4.762583 5.350782 4.391812 3.841048 2.391628 20 C 4.355550 4.534907 3.147576 2.587380 1.398117 21 C 5.651878 4.646952 2.516880 1.479949 2.468991 22 C 6.820706 5.528512 3.570212 2.578529 3.685061 23 C 8.846934 7.215705 5.636870 4.771419 5.952118 24 C 9.029585 7.634048 5.687998 4.817653 5.856016 25 C 10.389758 9.063684 7.008975 6.184157 7.127784 26 C 11.503658 10.036125 8.116190 7.328104 8.356080 27 C 12.768473 11.362844 9.357011 8.587063 9.549261 28 C 13.035173 11.810675 9.637167 8.869997 9.690285 29 C 12.067495 11.001022 8.728011 7.954602 8.657018 30 C 10.724170 9.626856 7.386085 6.579600 7.324947 31 C 14.409076 13.222292 11.012858 10.265889 11.044186 32 H 1.080987 3.137838 4.461344 5.245016 4.775386 33 H 3.156027 1.079666 2.862005 3.350337 4.053184 34 H 4.252215 3.494844 3.772895 2.796200 2.175687 35 H 5.633301 6.421247 6.150574 5.471578 3.897378 36 H 5.930147 5.264265 2.945214 2.194749 2.694548 37 H 9.684849 7.944015 6.549526 5.722500 6.919032 38 H 11.477204 9.866218 8.142611 7.377854 8.505591 39 H 13.636926 12.147220 10.228605 9.477616 10.489592 40 H 12.455932 11.543237 9.192174 8.444088 9.014226 41 H 10.017963 9.083714 6.767179 5.961434 6.569921 42 H 3.754450 3.352387 1.087727 2.179160 2.835278 43 H 4.141029 2.808925 1.093194 2.158031 3.487149 16 17 18 19 20 16 C 0.000000 17 C 1.390905 0.000000 18 C 2.438658 1.402282 0.000000 19 C 2.754656 2.365388 1.374098 0.000000 20 C 2.408270 2.756352 2.408556 1.364467 0.000000 21 C 3.605721 4.760236 5.068611 4.311514 3.027855 22 C 4.601045 5.803700 6.230353 5.569429 4.350035 23 C 6.602571 7.838918 8.441441 7.924758 6.759005 24 C 6.694545 7.829916 8.208444 7.532578 6.395138 25 C 8.002376 9.056368 9.316772 8.578465 7.506166 26 C 9.155278 10.251351 10.600569 9.917361 8.830938 27 C 10.379386 11.416997 11.677444 10.951079 9.914088 28 C 10.597196 11.531715 11.626261 10.819189 9.862092 29 C 9.623414 10.488242 10.472376 9.609010 8.697991 30 C 8.292624 9.210685 9.262683 8.419177 7.446676 31 C 11.958428 12.847704 12.881601 12.055029 11.145800 32 H 4.730853 4.837352 5.058922 5.041653 4.893656 33 H 4.079971 5.183094 6.122123 6.041055 5.134525 34 H 1.082030 2.131074 3.403445 3.834756 3.403303 35 H 3.408236 2.153658 1.087661 2.175949 3.406419 36 H 3.984800 4.923151 4.925371 3.946164 2.712755 37 H 7.469946 8.714144 9.393198 8.941622 7.790630 38 H 9.217710 10.382491 10.864509 10.259493 9.132527 39 H 11.276151 12.341519 12.659890 11.967654 10.916671 40 H 10.017925 10.782410 10.628932 9.712721 8.892604 41 H 7.595999 8.440177 8.382593 7.480912 6.552442 42 H 4.042349 4.994734 5.087712 4.156279 2.921634 43 H 4.412851 5.643078 6.128776 5.454844 4.174174 21 22 23 24 25 21 C 0.000000 22 C 1.387336 0.000000 23 C 3.825626 2.453015 0.000000 24 C 3.551928 2.240904 1.397219 0.000000 25 C 4.825358 3.620075 2.553946 1.475344 0.000000 26 C 6.051138 4.755278 3.030719 2.516591 1.404955 27 C 7.248662 6.012692 4.417181 3.789218 2.429478 28 C 7.443241 6.357590 5.233154 4.284514 2.809374 29 C 6.488395 5.562299 4.975614 3.769009 2.428487 30 C 5.120921 4.174774 3.796859 2.487604 1.405568 31 C 8.824528 7.773937 6.640851 5.717411 4.242287 32 H 6.570402 7.792697 9.879696 10.013908 11.352010 33 H 4.662266 5.297363 6.672626 7.266755 8.721216 34 H 3.921290 4.695768 6.408883 6.724561 8.098414 35 H 6.103985 7.233141 9.405152 9.139210 10.191496 36 H 1.083166 2.089319 4.485649 3.888488 4.938803 37 H 4.873568 3.516205 1.080552 2.229216 2.936335 38 H 6.236367 4.872954 2.727805 2.751130 2.167490 39 H 8.186076 6.904574 5.074238 4.665709 3.413135 40 H 6.965562 6.200422 5.920062 4.637175 3.412299 41 H 4.484279 3.776864 4.066171 2.674081 2.149417 42 H 2.708874 3.878841 6.087346 5.899799 7.093092 43 H 2.804372 3.487733 5.205334 5.395179 6.718228 26 27 28 29 30 26 C 0.000000 27 C 1.388506 0.000000 28 C 2.418038 1.404913 0.000000 29 C 2.792842 2.429529 1.405107 0.000000 30 C 2.419523 2.794994 2.419283 1.388311 0.000000 31 C 3.727733 2.458385 1.432915 2.461165 3.730223 32 H 12.499288 13.745722 13.960325 12.947054 11.619513 33 H 9.582400 10.939672 11.503964 10.802404 9.426609 34 H 9.141658 10.421160 10.776506 9.912519 8.560240 35 H 11.478809 12.512967 12.404829 11.227541 10.068710 36 H 6.269934 7.340575 7.331119 6.231671 4.932756 37 H 2.894313 4.228923 5.277491 5.304511 4.312293 38 H 1.084764 2.132744 3.393318 3.877445 3.409688 39 H 2.151267 1.084457 2.158530 3.411099 3.879428 40 H 3.877385 3.410883 2.158337 1.084560 2.150552 41 H 3.397510 3.878459 3.405066 2.150360 1.083538 42 H 8.278338 9.433169 9.568455 8.565286 7.279096 43 H 7.705393 8.966552 9.358225 8.566651 7.238865 31 32 33 34 35 31 C 0.000000 32 H 15.318864 0.000000 33 H 12.927974 4.169944 0.000000 34 H 12.165435 4.975800 3.586358 0.000000 35 H 13.619329 5.651674 7.088384 4.277193 0.000000 36 H 8.649303 6.750218 5.451583 4.537538 5.905126 37 H 6.612788 10.734231 7.296760 7.171673 10.345273 38 H 4.589231 12.505799 9.308417 9.078963 11.774385 39 H 2.676480 14.634576 11.659418 11.252599 13.501307 40 H 2.680224 13.282702 11.431588 10.406492 11.322748 41 H 4.608666 10.865949 8.992664 7.974761 9.168495 42 H 10.894512 4.597346 3.851598 4.496802 6.118534 43 H 10.738501 5.169378 2.806618 4.442589 7.206080 36 37 38 39 40 36 H 0.000000 37 H 5.563948 0.000000 38 H 6.625680 2.232379 0.000000 39 H 8.342255 4.676731 2.457312 0.000000 40 H 6.552785 6.328061 4.961947 4.304829 0.000000 41 H 4.121834 4.791405 4.302247 4.962904 2.484529 42 H 2.722737 7.060810 8.430559 10.353934 8.919478 43 H 3.386871 6.033040 7.637038 9.773805 9.117882 41 42 43 41 H 0.000000 42 H 6.563923 0.000000 43 H 6.750638 1.787919 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): 0.3320242 0.0572707 0.0543194 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 2799.0502633188 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2799.0019352214 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27449.chk" B after Tr= -0.004483 0.002445 -0.001230 Rot= 1.000000 -0.000040 0.000018 0.000169 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1754.77273035 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000008731 0.000005455 -0.000012086 2 9 0.000002350 -0.000005572 0.000000612 3 9 -0.000001247 -0.000003145 -0.000010699 4 8 -0.000039179 0.000017252 -0.000003676 5 1 0.000030813 0.000005703 -0.000009662 6 7 -0.000029665 -0.000061500 0.000026165 7 7 0.000041426 0.000047623 -0.000088785 8 7 -0.000012485 -0.000080108 0.000051754 9 7 0.000006979 0.000018966 -0.000015365 10 7 0.000014272 0.000000006 0.000001699 11 6 -0.000017818 0.000074119 0.000045659 12 6 0.000032536 0.000021264 -0.000019058 13 6 -0.000099291 0.000014350 0.000006441 14 6 0.000047242 -0.000047253 -0.000033655 15 6 0.000009120 0.000014100 0.000008829 16 6 -0.000017644 -0.000008330 0.000011265 17 6 -0.000004685 0.000012429 0.000000077 18 6 0.000005254 -0.000015183 -0.000024546 19 6 -0.000020889 0.000006282 0.000012741 20 6 0.000024771 -0.000010472 0.000003001 21 6 0.000000299 0.000016066 0.000017727 22 6 -0.000007454 -0.000016518 0.000002954 23 6 -0.000012174 0.000010786 0.000018018 24 6 0.000002359 -0.000021534 0.000018013 25 6 0.000000099 0.000008675 -0.000006292 26 6 -0.000000203 -0.000008634 0.000003405 27 6 0.000001683 -0.000001865 0.000001862 28 6 0.000011220 0.000001362 0.000005423 29 6 0.000000783 0.000002095 0.000002015 30 6 -0.000000687 -0.000001129 -0.000005723 31 6 -0.000026536 -0.000001734 -0.000009711 32 1 0.000000965 -0.000003025 0.000001770 33 1 0.000004929 -0.000004703 -0.000007486 34 1 0.000013528 0.000001865 -0.000001193 35 1 0.000000366 0.000004010 0.000009451 36 1 0.000002272 -0.000000321 -0.000000525 37 1 0.000002272 -0.000000299 -0.000006294 38 1 -0.000000919 0.000005168 -0.000000920 39 1 0.000000950 0.000001464 -0.000002356 40 1 0.000000425 -0.000002688 -0.000000689 41 1 -0.000001155 -0.000000305 0.000003210 42 1 0.000014501 -0.000004714 0.000002438 43 1 0.000011887 0.000009992 0.000004193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099291 RMS 0.000022260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077331 RMS 0.000010869 Search for a local minimum. Step number 17 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.66D-07 DEPred=-1.41D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 1.38D-02 DXMaxT set to 7.11D-02 ITU= 0 0 0 0 0 0 0 0 1 -1 1 0 1 -1 -1 0 0 Eigenvalues --- 0.00045 0.00324 0.00514 0.00736 0.01001 Eigenvalues --- 0.01104 0.01421 0.01488 0.01529 0.01679 Eigenvalues --- 0.01732 0.01759 0.01939 0.02008 0.02016 Eigenvalues --- 0.02019 0.02083 0.02089 0.02108 0.02126 Eigenvalues --- 0.02130 0.02143 0.02158 0.02158 0.02166 Eigenvalues --- 0.02193 0.02228 0.02257 0.02290 0.02356 Eigenvalues --- 0.02438 0.02590 0.03376 0.03788 0.04051 Eigenvalues --- 0.04831 0.05297 0.05648 0.06934 0.07600 Eigenvalues --- 0.07918 0.08744 0.09708 0.12894 0.15632 Eigenvalues --- 0.15939 0.15949 0.15986 0.15999 0.16000 Eigenvalues --- 0.16005 0.16013 0.16021 0.16089 0.16307 Eigenvalues --- 0.16810 0.20523 0.22041 0.22938 0.23042 Eigenvalues --- 0.23314 0.23471 0.23572 0.23703 0.23989 Eigenvalues --- 0.24075 0.24539 0.24767 0.24907 0.24959 Eigenvalues --- 0.24990 0.25000 0.25081 0.25399 0.25862 Eigenvalues --- 0.26201 0.27551 0.31622 0.32907 0.33977 Eigenvalues --- 0.34369 0.35000 0.35017 0.35102 0.35351 Eigenvalues --- 0.35381 0.35395 0.35474 0.35562 0.35772 Eigenvalues --- 0.35837 0.35945 0.36050 0.38778 0.39110 Eigenvalues --- 0.40398 0.40668 0.41146 0.41873 0.42405 Eigenvalues --- 0.43826 0.44177 0.44382 0.44768 0.44804 Eigenvalues --- 0.45592 0.46084 0.46092 0.47593 0.49038 Eigenvalues --- 0.49409 0.49911 0.50834 0.51192 0.52332 Eigenvalues --- 0.53233 0.53247 0.54904 0.55272 0.56625 Eigenvalues --- 0.59563 0.68652 1.25608 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.52131715D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.01451 0.67246 -1.07481 0.03127 0.35656 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00103083 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.39887 -0.00001 -0.00001 -0.00002 -0.00004 3.39884 R2 3.23314 0.00001 0.00001 0.00002 0.00003 3.23317 R3 2.54830 0.00000 -0.00002 0.00001 -0.00001 2.54829 R4 2.58690 -0.00001 0.00000 -0.00002 -0.00002 2.58688 R5 1.83023 -0.00003 0.00002 -0.00003 -0.00001 1.83022 R6 2.69187 -0.00002 -0.00007 -0.00001 -0.00007 2.69179 R7 2.58182 0.00005 -0.00001 0.00007 0.00005 2.58188 R8 2.49550 -0.00003 -0.00002 -0.00002 -0.00005 2.49545 R9 2.57662 0.00008 0.00001 0.00008 0.00009 2.57671 R10 2.50154 -0.00005 -0.00001 -0.00005 -0.00006 2.50149 R11 2.56287 -0.00001 0.00005 -0.00003 0.00002 2.56289 R12 2.72965 -0.00000 -0.00002 0.00000 -0.00001 2.72964 R13 2.53452 -0.00000 -0.00005 0.00002 -0.00003 2.53449 R14 2.55196 0.00002 0.00003 0.00001 0.00004 2.55199 R15 2.19831 -0.00000 0.00000 -0.00000 -0.00000 2.19831 R16 2.04277 -0.00000 0.00001 -0.00001 -0.00000 2.04277 R17 2.04027 -0.00000 0.00001 -0.00000 0.00000 2.04028 R18 2.94114 -0.00006 -0.00010 -0.00006 -0.00016 2.94098 R19 2.05551 -0.00000 0.00000 0.00001 0.00001 2.05552 R20 2.06584 0.00000 0.00002 -0.00001 0.00001 2.06585 R21 2.97507 -0.00001 0.00023 -0.00011 0.00012 2.97520 R22 2.79670 0.00002 -0.00005 0.00003 -0.00002 2.79668 R23 2.64550 -0.00000 0.00001 -0.00000 0.00000 2.64551 R24 2.64206 -0.00001 -0.00002 -0.00001 -0.00003 2.64203 R25 2.62843 0.00000 0.00001 -0.00001 0.00000 2.62843 R26 2.04474 -0.00000 0.00000 -0.00000 0.00000 2.04474 R27 2.64993 -0.00001 0.00000 0.00001 0.00001 2.64994 R28 2.59667 0.00001 -0.00000 0.00000 0.00000 2.59667 R29 2.05538 -0.00000 0.00001 -0.00001 -0.00000 2.05538 R30 2.57847 0.00001 0.00000 0.00001 0.00001 2.57848 R31 2.62169 -0.00000 0.00006 -0.00003 0.00003 2.62171 R32 2.04689 -0.00000 0.00001 -0.00000 0.00001 2.04690 R33 2.64036 -0.00001 -0.00003 -0.00000 -0.00003 2.64033 R34 2.04195 -0.00000 0.00001 -0.00001 -0.00000 2.04195 R35 2.78800 -0.00001 0.00000 -0.00001 -0.00001 2.78798 R36 2.65498 0.00000 -0.00000 0.00001 0.00000 2.65498 R37 2.65614 -0.00000 -0.00000 -0.00000 -0.00001 2.65613 R38 2.62390 -0.00000 0.00000 -0.00001 -0.00000 2.62389 R39 2.04991 -0.00001 0.00001 -0.00001 -0.00000 2.04990 R40 2.65490 0.00000 0.00000 -0.00000 0.00000 2.65490 R41 2.04933 -0.00000 0.00000 -0.00001 -0.00000 2.04932 R42 2.65527 -0.00000 0.00000 -0.00000 0.00000 2.65527 R43 2.70782 -0.00000 -0.00000 -0.00000 -0.00001 2.70781 R44 2.62353 -0.00000 0.00000 -0.00000 -0.00000 2.62353 R45 2.04952 -0.00000 0.00000 -0.00001 -0.00000 2.04952 R46 2.04759 -0.00000 0.00000 -0.00000 -0.00000 2.04759 A1 1.54725 -0.00000 0.00000 -0.00001 -0.00000 1.54725 A2 1.89479 0.00000 -0.00004 0.00008 0.00004 1.89484 A3 1.78907 0.00000 0.00004 -0.00005 -0.00001 1.78906 A4 1.78199 -0.00002 0.00003 -0.00006 -0.00003 1.78196 A5 1.91259 -0.00000 -0.00004 0.00002 -0.00001 1.91258 A6 2.10487 -0.00001 -0.00002 -0.00005 -0.00007 2.10480 A7 2.25862 0.00001 -0.00001 0.00003 0.00002 2.25864 A8 1.96734 -0.00000 0.00001 -0.00002 -0.00001 1.96733 A9 2.01426 0.00001 -0.00003 0.00006 0.00004 2.01429 A10 2.14848 -0.00001 0.00003 -0.00005 -0.00002 2.14845 A11 2.12043 -0.00000 0.00000 -0.00001 -0.00001 2.12042 A12 1.92673 0.00000 -0.00001 0.00002 0.00002 1.92675 A13 2.21910 -0.00001 -0.00007 -0.00001 -0.00008 2.21902 A14 2.13732 0.00001 0.00008 -0.00001 0.00006 2.13738 A15 1.95021 -0.00000 0.00011 -0.00006 0.00005 1.95026 A16 1.87759 -0.00000 -0.00002 -0.00000 -0.00002 1.87757 A17 1.91773 -0.00000 -0.00000 -0.00003 -0.00003 1.91770 A18 1.91522 0.00001 -0.00003 0.00009 0.00006 1.91528 A19 1.88130 0.00001 -0.00001 0.00005 0.00004 1.88134 A20 1.92212 -0.00001 -0.00005 -0.00005 -0.00011 1.92201 A21 1.82558 0.00001 0.00004 0.00011 0.00015 1.82572 A22 1.94333 -0.00002 -0.00007 -0.00002 -0.00009 1.94324 A23 1.95405 0.00001 0.00011 0.00002 0.00013 1.95418 A24 1.90512 0.00001 0.00005 0.00001 0.00006 1.90518 A25 1.95392 -0.00002 0.00004 -0.00005 -0.00001 1.95391 A26 1.88205 0.00000 -0.00016 -0.00007 -0.00023 1.88182 A27 2.09511 -0.00002 -0.00007 0.00001 -0.00006 2.09505 A28 2.11025 0.00002 0.00005 -0.00000 0.00004 2.11029 A29 2.07326 0.00000 0.00004 -0.00000 0.00004 2.07330 A30 2.08401 0.00000 -0.00001 -0.00000 -0.00001 2.08400 A31 2.12836 -0.00001 0.00001 -0.00002 -0.00001 2.12835 A32 2.06815 0.00000 -0.00000 0.00001 0.00000 2.06815 A33 2.07011 -0.00001 0.00001 -0.00002 -0.00001 2.07010 A34 2.08850 0.00001 0.00001 0.00001 0.00003 2.08853 A35 2.12293 -0.00000 -0.00003 0.00001 -0.00002 2.12291 A36 2.03940 -0.00000 0.00003 -0.00002 0.00001 2.03942 A37 2.08068 0.00001 -0.00001 0.00003 0.00002 2.08070 A38 2.16103 -0.00001 -0.00002 -0.00003 -0.00005 2.16098 A39 2.14960 0.00000 -0.00000 0.00001 0.00001 2.14960 A40 2.07035 0.00001 0.00002 -0.00000 0.00002 2.07037 A41 2.11818 0.00000 0.00000 0.00003 0.00003 2.11821 A42 2.09309 -0.00001 -0.00003 -0.00001 -0.00004 2.09306 A43 2.23579 0.00001 0.00012 -0.00004 0.00009 2.23588 A44 2.04130 -0.00000 -0.00002 -0.00003 -0.00005 2.04126 A45 2.00608 -0.00000 -0.00011 0.00007 -0.00004 2.00604 A46 1.95886 0.00001 0.00000 0.00002 0.00002 1.95888 A47 2.19213 0.00000 0.00001 -0.00001 -0.00000 2.19213 A48 2.13116 -0.00001 -0.00001 -0.00001 -0.00002 2.13114 A49 1.94901 0.00000 -0.00001 0.00000 -0.00001 1.94900 A50 2.10400 -0.00001 0.00001 -0.00002 -0.00001 2.10398 A51 2.23007 0.00001 0.00000 0.00002 0.00002 2.23009 A52 2.00223 -0.00000 -0.00000 0.00000 0.00000 2.00223 A53 2.09058 -0.00000 -0.00000 -0.00000 -0.00001 2.09057 A54 2.19029 0.00000 0.00001 -0.00000 0.00000 2.19030 A55 2.12529 -0.00001 -0.00001 -0.00001 -0.00002 2.12526 A56 2.08391 0.00000 0.00001 0.00000 0.00001 2.08392 A57 2.07399 0.00000 0.00000 0.00001 0.00001 2.07400 A58 2.10918 -0.00000 -0.00000 -0.00000 -0.00000 2.10917 A59 2.10327 -0.00000 -0.00002 -0.00000 -0.00002 2.10325 A60 2.07069 0.00000 0.00002 0.00000 0.00002 2.07071 A61 2.09275 -0.00000 0.00000 -0.00001 -0.00000 2.09275 A62 2.10138 0.00000 -0.00001 0.00000 -0.00000 2.10138 A63 2.08905 0.00000 0.00000 0.00000 0.00000 2.08905 A64 2.08869 0.00000 -0.00001 0.00001 0.00000 2.08869 A65 2.09540 0.00000 0.00000 -0.00000 0.00000 2.09540 A66 2.09909 -0.00000 0.00000 -0.00001 -0.00000 2.09909 A67 2.09453 0.00000 0.00001 -0.00000 0.00000 2.09454 A68 2.08831 -0.00000 -0.00000 0.00000 -0.00000 2.08831 A69 2.10034 -0.00000 -0.00000 0.00000 -0.00000 2.10034 A70 2.10721 -0.00000 -0.00000 -0.00001 -0.00001 2.10720 A71 2.07454 0.00000 0.00001 0.00001 0.00001 2.07456 A72 2.10143 -0.00000 -0.00000 -0.00000 -0.00000 2.10143 A73 3.13999 -0.00000 -0.00006 0.00002 -0.00003 3.13996 A74 3.14066 0.00003 0.00015 0.00024 0.00040 3.14106 D1 -0.00501 0.00000 0.00015 -0.00002 0.00013 -0.00488 D2 3.08822 0.00000 0.00006 0.00005 0.00011 3.08833 D3 -0.00268 -0.00000 -0.00013 0.00001 -0.00012 -0.00280 D4 3.12402 -0.00000 -0.00006 -0.00001 -0.00007 3.12396 D5 -2.94131 -0.00000 0.00040 0.00019 0.00059 -2.94071 D6 -0.88595 0.00001 0.00045 0.00026 0.00071 -0.88525 D7 1.22246 0.00001 0.00027 0.00017 0.00044 1.22290 D8 0.00326 -0.00000 -0.00010 0.00012 0.00002 0.00328 D9 3.13848 -0.00001 -0.00007 -0.00005 -0.00012 3.13836 D10 -0.01191 0.00001 0.00014 -0.00007 0.00008 -0.01183 D11 3.12093 -0.00000 0.00022 -0.00013 0.00010 3.12103 D12 -0.01354 0.00002 0.00008 0.00008 0.00016 -0.01338 D13 -3.03887 0.00001 0.00056 0.00010 0.00065 -3.03822 D14 0.00641 -0.00001 0.00002 -0.00013 -0.00011 0.00629 D15 -3.12893 -0.00000 -0.00002 0.00004 0.00002 -3.12890 D16 0.01687 -0.00002 -0.00015 -0.00001 -0.00016 0.01672 D17 -3.11645 -0.00000 -0.00022 0.00005 -0.00017 -3.11662 D18 3.02887 -0.00002 -0.00069 -0.00003 -0.00072 3.02815 D19 -0.10445 -0.00001 -0.00076 0.00003 -0.00073 -0.10518 D20 1.75597 0.00000 -0.00050 0.00009 -0.00041 1.75556 D21 -0.34726 -0.00001 -0.00052 0.00002 -0.00050 -0.34776 D22 -2.43982 0.00001 -0.00045 0.00010 -0.00034 -2.44016 D23 -1.24369 0.00000 0.00009 0.00011 0.00020 -1.24349 D24 2.93626 -0.00001 0.00007 0.00004 0.00011 2.93637 D25 0.84371 0.00001 0.00015 0.00012 0.00027 0.84398 D26 0.01163 -0.00000 -0.00012 0.00003 -0.00010 0.01153 D27 -3.08354 -0.00000 -0.00004 -0.00004 -0.00008 -3.08362 D28 -0.01409 -0.00000 0.00003 -0.00002 0.00001 -0.01409 D29 3.14079 0.00000 0.00006 0.00001 0.00007 3.14087 D30 1.17454 -0.00001 0.00009 -0.00006 0.00003 1.17457 D31 -0.90677 0.00000 0.00013 -0.00011 0.00002 -0.90675 D32 -2.98914 0.00001 0.00027 0.00000 0.00028 -2.98886 D33 -3.02753 -0.00001 0.00012 -0.00004 0.00008 -3.02745 D34 1.17434 0.00000 0.00016 -0.00009 0.00007 1.17441 D35 -0.90803 0.00001 0.00030 0.00002 0.00033 -0.90770 D36 -0.93420 -0.00001 0.00003 -0.00002 0.00001 -0.93419 D37 -3.01551 0.00000 0.00007 -0.00007 0.00000 -3.01551 D38 1.18531 0.00000 0.00021 0.00004 0.00025 1.18556 D39 -0.08432 0.00000 0.00019 0.00016 0.00035 -0.08398 D40 -3.12212 0.00000 0.00005 0.00006 0.00011 -3.12201 D41 1.92233 0.00001 0.00022 0.00029 0.00051 1.92285 D42 -1.11546 0.00001 0.00008 0.00020 0.00028 -1.11518 D43 -2.23445 -0.00000 0.00021 0.00019 0.00040 -2.23405 D44 1.01094 -0.00000 0.00007 0.00010 0.00017 1.01111 D45 0.16441 0.00001 -0.00089 0.00010 -0.00079 0.16362 D46 -2.98174 0.00001 -0.00057 0.00005 -0.00052 -2.98226 D47 -1.87930 -0.00000 -0.00104 -0.00002 -0.00106 -1.88036 D48 1.25773 -0.00000 -0.00072 -0.00007 -0.00079 1.25694 D49 2.30799 -0.00001 -0.00102 0.00004 -0.00098 2.30701 D50 -0.83816 -0.00001 -0.00070 -0.00001 -0.00071 -0.83887 D51 -3.06404 -0.00001 -0.00016 -0.00005 -0.00021 -3.06425 D52 -0.00211 -0.00001 -0.00017 -0.00024 -0.00041 -0.00252 D53 -0.02406 -0.00000 -0.00002 0.00004 0.00002 -0.02404 D54 3.03787 -0.00001 -0.00003 -0.00015 -0.00018 3.03769 D55 0.02693 0.00000 0.00031 -0.00007 0.00024 0.02717 D56 3.10922 0.00001 0.00020 0.00022 0.00042 3.10964 D57 -3.01214 0.00000 0.00018 -0.00016 0.00002 -3.01212 D58 0.07015 0.00001 0.00007 0.00013 0.00020 0.07035 D59 -3.13467 -0.00000 -0.00001 -0.00008 -0.00010 -3.13477 D60 -0.05486 -0.00000 -0.00007 -0.00010 -0.00017 -0.05503 D61 0.08383 0.00000 -0.00001 0.00010 0.00010 0.08393 D62 -3.11954 0.00000 -0.00006 0.00009 0.00002 -3.11952 D63 -3.11878 -0.00000 0.00006 -0.00004 0.00002 -3.11876 D64 0.08922 0.00001 0.00013 0.00013 0.00026 0.08947 D65 0.08523 -0.00000 0.00012 -0.00002 0.00010 0.08533 D66 -2.98996 0.00001 0.00019 0.00014 0.00033 -2.98962 D67 -0.03821 0.00001 -0.00008 0.00020 0.00013 -0.03808 D68 3.03361 0.00000 -0.00015 0.00004 -0.00011 3.03349 D69 3.04171 -0.00001 -0.00013 0.00003 -0.00010 3.04161 D70 -0.03892 -0.00001 -0.00002 -0.00026 -0.00028 -0.03920 D71 0.06238 0.00000 0.00048 -0.00013 0.00035 0.06273 D72 -3.13207 -0.00000 0.00038 -0.00005 0.00033 -3.13174 D73 -3.07473 0.00000 0.00016 -0.00008 0.00008 -3.07465 D74 0.01401 -0.00000 0.00007 -0.00000 0.00006 0.01407 D75 0.01005 0.00000 0.00009 0.00001 0.00010 0.01014 D76 3.13747 0.00000 0.00005 -0.00003 0.00002 3.13749 D77 -3.11532 0.00000 0.00002 0.00002 0.00004 -3.11529 D78 0.01210 -0.00000 -0.00002 -0.00001 -0.00003 0.01207 D79 -3.02521 -0.00000 0.00044 -0.00002 0.00042 -3.02479 D80 0.11542 -0.00000 0.00044 -0.00002 0.00042 0.11584 D81 0.13121 0.00000 0.00048 0.00002 0.00050 0.13171 D82 -3.01134 0.00000 0.00048 0.00002 0.00050 -3.01084 D83 -3.13674 -0.00000 0.00002 -0.00001 0.00001 -3.13673 D84 0.01629 -0.00000 0.00005 -0.00000 0.00004 0.01633 D85 0.00581 -0.00000 0.00001 -0.00001 0.00001 0.00582 D86 -3.12435 -0.00000 0.00004 -0.00000 0.00004 -3.12431 D87 3.13708 0.00000 -0.00002 0.00001 -0.00001 3.13707 D88 -0.00389 0.00000 -0.00001 0.00000 -0.00001 -0.00390 D89 -0.00545 0.00000 -0.00002 0.00001 -0.00001 -0.00546 D90 3.13677 0.00000 -0.00001 0.00000 -0.00001 3.13676 D91 -0.00202 0.00000 -0.00000 0.00001 0.00000 -0.00201 D92 -3.13967 -0.00000 0.00001 0.00000 0.00001 -3.13966 D93 3.12835 0.00000 -0.00003 0.00000 -0.00003 3.12832 D94 -0.00930 -0.00000 -0.00002 -0.00000 -0.00002 -0.00932 D95 -0.00222 -0.00000 -0.00001 -0.00000 -0.00001 -0.00223 D96 3.14141 -0.00000 -0.00001 -0.00001 -0.00002 3.14139 D97 3.13546 -0.00000 -0.00002 -0.00000 -0.00002 3.13544 D98 -0.00410 -0.00000 -0.00002 -0.00001 -0.00003 -0.00412 D99 0.00258 0.00000 0.00001 0.00000 0.00001 0.00259 D100 -3.13989 -0.00000 0.00000 -0.00000 0.00000 -3.13989 D101 -3.14106 0.00000 0.00001 0.00001 0.00002 -3.14104 D102 -0.00034 0.00000 -0.00000 0.00001 0.00001 -0.00034 D103 0.00130 -0.00000 0.00000 -0.00001 -0.00000 0.00130 D104 -3.14093 -0.00000 -0.00000 -0.00000 -0.00000 -3.14093 D105 -3.13941 0.00000 0.00001 -0.00000 0.00001 -3.13940 D106 0.00155 0.00000 0.00001 0.00000 0.00001 0.00156 Item Value Threshold Converged? Maximum Force 0.000077 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.004350 0.000006 NO RMS Displacement 0.001031 0.000004 NO Predicted change in Energy=-6.704009D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.208704 5.309865 7.774501 2 9 0 -0.099784 7.436312 1.225817 3 9 0 2.961448 10.161486 4.845544 4 8 0 2.660078 5.909135 5.050412 5 1 0 1.706017 5.742504 5.047097 6 7 0 4.936339 6.140391 1.563760 7 7 0 4.866993 8.182208 2.562383 8 7 0 4.704802 7.188512 3.481889 9 7 0 1.854962 7.698270 8.789286 10 7 0 -0.101729 9.184146 16.009054 11 6 0 5.005275 7.499024 1.437039 12 6 0 4.737732 5.983804 2.859850 13 6 0 4.389790 7.502718 4.856121 14 6 0 2.874896 7.313151 5.158162 15 6 0 2.032002 8.105332 4.090112 16 6 0 1.285838 7.410622 3.130708 17 6 0 0.620757 8.121146 2.137005 18 6 0 0.624067 9.523124 2.107771 19 6 0 1.399655 10.161597 3.045301 20 6 0 2.110341 9.498512 4.002916 21 6 0 2.508961 7.828064 6.496509 22 6 0 2.180561 7.102623 7.632567 23 6 0 1.778497 5.473984 9.422295 24 6 0 1.639659 6.815275 9.788135 25 6 0 1.272200 7.303287 11.131057 26 6 0 1.173831 6.435963 12.231954 27 6 0 0.820840 6.915083 13.486461 28 6 0 0.559547 8.283829 13.665461 29 6 0 0.660257 9.160075 12.571671 30 6 0 1.013453 8.671711 11.321007 31 6 0 0.194765 8.781749 14.958615 32 1 0 5.167326 7.996163 0.490929 33 1 0 4.606430 5.053313 3.391480 34 1 0 1.267358 6.329420 3.092581 35 1 0 -0.021797 10.040938 1.402268 36 1 0 2.494752 8.903888 6.621656 37 1 0 1.633564 4.600540 10.041714 38 1 0 1.383259 5.377557 12.119587 39 1 0 0.748807 6.239408 14.331634 40 1 0 0.460012 10.216896 12.710599 41 1 0 1.093596 9.341779 10.473282 42 1 0 4.672022 8.538843 5.029184 43 1 0 4.948919 6.843754 5.525621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.261966 0.000000 3 F 5.716960 5.468102 0.000000 4 O 2.825513 4.957483 4.267937 0.000000 5 H 2.806885 4.553250 4.598275 0.968509 0.000000 6 N 6.833964 5.211157 5.553333 4.170322 4.767277 7 N 6.517901 5.197273 3.572319 4.028353 4.702949 8 N 5.309080 5.313691 3.706401 2.877145 3.678794 9 N 2.619045 7.816375 4.779628 4.222368 4.225066 10 N 9.389143 14.886202 11.617323 11.766270 11.630879 11 C 7.264754 5.109811 4.783705 4.591749 5.196440 12 C 5.568120 5.308616 4.954915 3.020063 3.746141 13 C 4.252374 5.774062 3.018165 2.359907 3.215193 14 C 3.361873 4.932264 2.866746 1.424436 1.961006 15 C 4.628238 3.632669 2.379562 2.477890 2.570028 16 C 5.179737 2.355677 3.649053 2.797903 2.575212 17 C 6.496632 1.348496 4.120438 4.188050 3.912079 18 C 7.237020 2.378358 3.655989 5.085804 4.909516 19 C 6.823430 3.603612 2.383290 4.867502 4.861011 20 C 5.637312 4.104827 1.368919 3.779297 3.919360 21 C 2.839849 5.893998 2.894008 2.407555 2.663658 22 C 1.798587 6.808654 4.211167 2.884766 2.959691 23 C 1.710918 8.634866 6.657229 4.481061 4.384030 24 C 2.577750 8.759260 6.113384 4.930351 4.861346 25 C 4.014629 10.000691 7.108483 6.390940 6.295936 26 C 4.712531 11.124650 8.463695 7.352620 7.237836 27 C 6.093388 12.306202 9.475588 8.692620 8.566291 28 C 6.802028 12.485902 9.331970 9.179895 9.058086 29 C 6.343079 11.501192 8.123505 8.434289 8.330223 30 C 5.030739 10.231244 6.924286 7.047238 6.958581 31 C 8.229303 13.801691 10.575084 10.606704 10.476597 32 H 8.307831 5.347517 5.340149 5.606323 6.149659 33 H 5.002577 5.702388 5.560008 2.696807 3.410050 34 H 4.883236 2.564975 4.541756 2.439141 2.087348 35 H 8.243999 2.611761 4.557459 6.129698 5.894629 36 H 3.785218 6.164452 2.225743 3.385955 3.618797 37 H 2.444215 9.421578 7.725773 5.261107 5.124015 38 H 4.423315 11.185353 8.848071 7.203199 7.089251 39 H 6.781692 13.187689 10.500685 9.481726 9.346967 40 H 7.176485 11.829845 8.253445 9.059557 8.961137 41 H 4.978274 9.516857 5.986002 6.606393 6.540132 42 H 4.902142 6.200912 2.364901 3.311153 4.076398 43 H 3.862519 6.657990 3.926816 2.517564 3.458056 6 7 8 9 10 6 N 0.000000 7 N 2.274000 0.000000 8 N 2.198041 1.363536 0.000000 9 N 8.008127 6.934036 6.045651 0.000000 10 N 15.598496 14.370283 13.565218 7.626370 0.000000 11 C 1.366271 1.323730 2.090003 8.001232 15.532699 12 C 1.320536 2.222201 1.356221 6.812339 14.372339 13 C 3.604759 2.439398 1.444462 4.683309 12.140382 14 C 4.306349 3.385525 2.484750 3.791259 11.406260 15 C 4.321877 3.221341 2.890389 4.720094 12.156391 16 C 4.170728 3.707157 3.444122 5.694397 13.073734 17 C 4.782913 4.267927 4.399766 6.779007 13.931464 18 C 5.507679 4.472936 4.898062 7.034759 13.924343 19 C 5.556366 4.021645 4.466972 6.266471 13.086957 20 C 5.021227 3.377413 3.512662 5.120100 12.212265 21 C 5.750862 4.600335 3.784003 2.387758 9.957066 22 C 6.734287 5.838595 4.858734 1.341197 8.927884 23 C 8.495448 7.995729 6.840416 2.313869 7.790118 24 C 8.886164 8.030921 7.021620 1.350457 6.880684 25 C 10.310743 9.333661 8.384850 2.445305 5.405567 26 C 11.316103 10.497115 9.465607 3.729520 4.842112 27 C 12.636782 11.718039 10.735519 4.873011 3.516142 28 C 13.046141 11.909776 11.049343 5.079179 2.596206 29 C 12.189236 10.901316 10.142462 4.227367 3.520910 30 C 10.816676 9.581382 8.790774 2.839953 4.846030 31 C 14.452731 13.261061 12.433586 6.480031 1.163294 32 H 2.155971 2.101365 3.132422 8.939979 16.431264 33 H 2.152008 3.247350 2.139375 6.610800 14.086650 34 H 3.979252 4.083052 3.564494 5.888249 13.298839 35 H 6.310583 5.357333 5.899313 7.973603 14.632110 36 H 6.259439 4.756685 4.205351 2.561536 9.743895 37 H 9.227956 8.900776 7.691645 3.348659 7.722035 38 H 11.163860 10.551902 9.429848 4.086455 5.641211 39 H 13.437404 12.619398 11.587392 5.836907 3.494085 40 H 12.684929 11.249344 10.599927 4.864778 3.501703 41 H 10.217394 8.841123 8.158244 2.473185 5.665547 42 H 4.222748 2.500061 2.053921 4.772920 11.990107 43 H 4.023831 3.252530 2.086933 4.577584 11.869661 11 12 13 14 15 11 C 0.000000 12 C 2.095677 0.000000 13 C 3.474040 2.532441 0.000000 14 C 4.291832 3.243387 1.556300 0.000000 15 C 4.030726 3.651766 2.551290 1.574406 0.000000 16 C 4.087853 3.744963 3.552471 2.577824 1.399942 17 C 4.483412 4.694701 4.688460 3.855047 2.409666 18 C 4.872561 5.478563 5.080959 4.388063 2.814621 19 C 4.761964 5.350804 4.391995 3.841115 2.391593 20 C 4.354574 4.534639 3.147545 2.587458 1.398102 21 C 5.651379 4.646935 2.516793 1.479938 2.468829 22 C 6.820609 5.528988 3.570634 2.578586 3.684629 23 C 8.847440 7.216832 5.637780 4.771526 5.951507 24 C 9.029712 7.634823 5.688635 4.817711 5.855395 25 C 10.389810 9.064426 7.009563 6.184190 7.127096 26 C 11.503923 10.037039 8.116851 7.328138 8.355408 27 C 12.768674 11.363722 9.357643 8.587093 9.548559 28 C 13.035134 11.811374 9.637706 8.870016 9.689546 29 C 12.067241 11.001543 8.728457 7.954613 8.656270 30 C 10.723929 9.627370 7.386539 6.579613 7.324212 31 C 14.409004 13.222978 11.013380 10.265902 11.043430 32 H 1.080986 3.137822 4.461272 5.244502 4.774546 33 H 3.156014 1.079669 2.862112 3.350558 4.053466 34 H 4.252154 3.495298 3.773100 2.796163 2.175687 35 H 5.633292 6.421682 6.150915 5.471598 3.897327 36 H 5.929302 5.263937 2.944752 2.194714 2.694540 37 H 9.685560 7.945341 6.550557 5.722608 6.918374 38 H 11.477651 9.867257 8.143309 7.377869 8.504946 39 H 13.637256 12.148197 10.229275 9.477646 10.488901 40 H 12.455497 11.543622 9.192538 8.444093 9.013471 41 H 10.017518 9.084055 6.767536 5.961448 6.569191 42 H 3.754435 3.352394 1.087732 2.179133 2.835400 43 H 4.141142 2.808993 1.093201 2.157992 3.487215 16 17 18 19 20 16 C 0.000000 17 C 1.390907 0.000000 18 C 2.438649 1.402287 0.000000 19 C 2.754653 2.365402 1.374098 0.000000 20 C 2.408285 2.756379 2.408567 1.364472 0.000000 21 C 3.605399 4.759883 5.068242 4.311238 3.027754 22 C 4.600232 5.802722 6.229356 5.568676 4.349664 23 C 6.601314 7.837300 8.439817 7.923591 6.758447 24 C 6.693352 7.828362 8.206818 7.531354 6.394533 25 C 8.001081 9.054625 9.314904 8.577041 7.505457 26 C 9.153971 10.249572 10.598673 9.915943 8.830250 27 C 10.378025 11.415111 11.675409 10.949552 9.913351 28 C 10.595801 11.529766 11.624122 10.817559 9.861297 29 C 9.622043 10.486333 10.470258 9.607365 8.697174 30 C 8.291293 9.208866 9.260682 8.417614 7.445886 31 C 11.956998 12.845681 12.879368 12.053331 11.144977 32 H 4.730459 4.836991 5.058359 5.040761 4.892470 33 H 4.080593 5.183714 6.122609 6.041342 5.134598 34 H 1.082032 2.131080 3.403443 3.834752 3.403304 35 H 3.408221 2.153675 1.087660 2.175923 3.406407 36 H 3.984725 4.923072 4.925248 3.946059 2.712774 37 H 7.468566 8.712340 9.391399 8.940350 7.790027 38 H 9.216442 10.380782 10.862714 10.258167 9.131882 39 H 11.274790 12.339624 12.657851 11.966139 10.915949 40 H 10.016560 10.780487 10.626768 9.711024 8.891761 41 H 7.594716 8.438426 8.380639 7.479350 6.551638 42 H 4.042690 4.995190 5.088163 4.156622 2.921712 43 H 4.413061 5.643353 6.129035 5.455029 4.174193 21 22 23 24 25 21 C 0.000000 22 C 1.387350 0.000000 23 C 3.825637 2.453007 0.000000 24 C 3.551934 2.240896 1.397202 0.000000 25 C 4.825350 3.620058 2.553929 1.475338 0.000000 26 C 6.051103 4.755239 3.030710 2.516569 1.404956 27 C 7.248635 6.012660 4.417161 3.789200 2.429476 28 C 7.443239 6.357573 5.233117 4.284501 2.809366 29 C 6.488417 5.562300 4.975570 3.769004 2.428478 30 C 5.120944 4.174777 3.796821 2.487606 1.405565 31 C 8.824526 7.773919 6.640809 5.717394 4.242277 32 H 6.569791 7.792443 9.880023 10.013839 11.351846 33 H 4.662598 5.298238 6.674196 7.267973 8.722415 34 H 3.920999 4.695025 6.407676 6.723474 8.097255 35 H 6.103510 7.231922 9.403135 9.137182 10.189136 36 H 1.083172 2.089310 4.485626 3.888455 4.938751 37 H 4.873573 3.516193 1.080551 2.229212 2.936340 38 H 6.236281 4.872873 2.727801 2.751080 2.167479 39 H 8.186035 6.904532 5.074223 4.665686 3.413133 40 H 6.965603 6.200435 5.920013 4.637175 3.412289 41 H 4.484341 3.776900 4.066140 2.674104 2.149422 42 H 2.708705 3.879138 6.088126 5.900299 7.093536 43 H 2.804440 3.488559 5.206911 5.396391 6.719401 26 27 28 29 30 26 C 0.000000 27 C 1.388505 0.000000 28 C 2.418035 1.404913 0.000000 29 C 2.792840 2.429531 1.405108 0.000000 30 C 2.419527 2.795001 2.419287 1.388311 0.000000 31 C 3.727729 2.458384 1.432912 2.461161 3.730221 32 H 12.499355 13.745709 13.960038 12.946532 11.619019 33 H 9.583758 10.941001 11.505136 10.803410 9.427602 34 H 9.140472 10.419938 10.775272 9.911323 8.559076 35 H 11.476387 12.510344 12.402068 11.224823 10.066176 36 H 6.269843 7.340495 7.331076 6.231667 4.932753 37 H 2.894353 4.228937 5.277468 5.304467 4.312256 38 H 1.084763 2.132755 3.393323 3.877442 3.409683 39 H 2.151264 1.084456 2.158533 3.411102 3.879435 40 H 3.877382 3.410884 2.158337 1.084559 2.150549 41 H 3.397518 3.878466 3.405066 2.150357 1.083537 42 H 8.278849 9.433649 9.568844 8.565588 7.279411 43 H 7.706652 8.967781 9.359348 8.567659 7.239877 31 32 33 34 35 31 C 0.000000 32 H 15.318532 0.000000 33 H 12.929138 4.169912 0.000000 34 H 12.164174 4.975578 3.587086 0.000000 35 H 13.616423 5.651428 7.088995 4.277201 0.000000 36 H 8.649262 6.749254 5.451619 4.537483 5.904905 37 H 6.612757 10.734767 7.298530 7.170326 10.343025 38 H 4.589240 12.506076 9.309877 9.077792 11.772095 39 H 2.676484 14.634706 11.660834 11.251369 13.498665 40 H 2.680219 13.281973 11.432469 10.405314 11.319958 41 H 4.608659 10.865235 8.993489 7.973659 9.166036 42 H 10.894881 4.597345 3.851661 4.497079 6.119047 43 H 10.739608 5.169513 2.806694 4.442759 7.206388 36 37 38 39 40 36 H 0.000000 37 H 5.563924 0.000000 38 H 6.625532 2.232479 0.000000 39 H 8.342155 4.676761 2.457329 0.000000 40 H 6.552815 6.328003 4.961943 4.304831 0.000000 41 H 4.121894 4.791363 4.302242 4.962910 2.484522 42 H 2.722083 7.061722 8.431104 10.354449 8.919700 43 H 3.386500 6.034790 7.638328 9.775073 9.118788 41 42 43 41 H 0.000000 42 H 6.564149 0.000000 43 H 6.751518 1.787861 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): 0.3319845 0.0572753 0.0543257 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 2799.0813335282 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2799.0330055609 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27449.chk" B after Tr= -0.000049 -0.000124 0.000177 Rot= 1.000000 0.000004 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1754.77273044 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000364 0.000004494 -0.000012281 2 9 -0.000000637 -0.000004978 -0.000001037 3 9 -0.000002782 -0.000003940 -0.000011251 4 8 -0.000021596 0.000006915 0.000010006 5 1 0.000030578 0.000006674 -0.000001999 6 7 -0.000013509 -0.000038200 0.000007392 7 7 0.000008668 0.000021616 -0.000063463 8 7 -0.000004866 -0.000064613 0.000039329 9 7 0.000001837 0.000013162 -0.000000172 10 7 0.000000923 -0.000000870 -0.000001208 11 6 0.000003361 0.000055899 0.000019623 12 6 0.000011623 0.000024410 -0.000004419 13 6 -0.000047940 0.000006391 0.000015616 14 6 0.000017531 -0.000024014 -0.000042038 15 6 0.000011500 -0.000000149 0.000020627 16 6 -0.000011389 -0.000000577 0.000000167 17 6 -0.000001407 0.000009044 0.000003421 18 6 0.000001316 -0.000010336 -0.000015188 19 6 -0.000010686 0.000006551 0.000004988 20 6 0.000011125 -0.000001712 0.000005723 21 6 -0.000006647 0.000009504 0.000027410 22 6 0.000003454 -0.000014825 -0.000012131 23 6 -0.000002585 0.000004025 0.000010823 24 6 -0.000001662 -0.000008144 0.000009390 25 6 0.000000135 0.000005033 -0.000004635 26 6 0.000000662 -0.000005753 0.000002629 27 6 0.000000104 -0.000002668 0.000001756 28 6 0.000000320 0.000000703 0.000000199 29 6 -0.000000966 0.000001884 0.000002565 30 6 0.000000821 -0.000000267 -0.000003738 31 6 -0.000001102 0.000000440 -0.000001719 32 1 -0.000000082 -0.000003364 -0.000000622 33 1 -0.000001553 0.000000107 -0.000001389 34 1 0.000008124 0.000004175 -0.000005857 35 1 0.000001315 0.000001519 0.000005347 36 1 0.000001236 -0.000000941 -0.000003951 37 1 0.000001779 0.000000107 -0.000004479 38 1 -0.000000421 0.000004200 0.000000505 39 1 0.000000376 0.000001551 -0.000001778 40 1 0.000000063 -0.000002321 -0.000000455 41 1 -0.000000702 -0.000000688 0.000002191 42 1 0.000007306 -0.000006759 0.000000490 43 1 0.000006010 0.000006714 0.000003613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064613 RMS 0.000014529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056730 RMS 0.000006904 Search for a local minimum. Step number 18 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -9.37D-08 DEPred=-6.70D-08 R= 1.40D+00 Trust test= 1.40D+00 RLast= 3.29D-03 DXMaxT set to 7.11D-02 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 -1 -1 0 0 Eigenvalues --- 0.00062 0.00311 0.00512 0.00691 0.01015 Eigenvalues --- 0.01113 0.01391 0.01455 0.01526 0.01697 Eigenvalues --- 0.01733 0.01759 0.01941 0.02008 0.02017 Eigenvalues --- 0.02030 0.02058 0.02083 0.02089 0.02121 Eigenvalues --- 0.02126 0.02130 0.02151 0.02158 0.02166 Eigenvalues --- 0.02195 0.02221 0.02261 0.02275 0.02392 Eigenvalues --- 0.02448 0.02528 0.03581 0.03710 0.04315 Eigenvalues --- 0.05017 0.05311 0.05587 0.07093 0.07603 Eigenvalues --- 0.07848 0.08634 0.09456 0.12907 0.15399 Eigenvalues --- 0.15940 0.15958 0.15986 0.16000 0.16001 Eigenvalues --- 0.16003 0.16009 0.16056 0.16119 0.16336 Eigenvalues --- 0.16936 0.20472 0.22040 0.22957 0.23190 Eigenvalues --- 0.23319 0.23406 0.23617 0.23795 0.23974 Eigenvalues --- 0.24030 0.24479 0.24759 0.24890 0.24948 Eigenvalues --- 0.24965 0.24998 0.25012 0.25371 0.25853 Eigenvalues --- 0.26273 0.28158 0.31480 0.32600 0.33849 Eigenvalues --- 0.34364 0.35001 0.35024 0.35122 0.35354 Eigenvalues --- 0.35382 0.35394 0.35457 0.35548 0.35781 Eigenvalues --- 0.35837 0.35924 0.36065 0.38743 0.39360 Eigenvalues --- 0.40389 0.40628 0.41150 0.41873 0.42106 Eigenvalues --- 0.43908 0.44154 0.44264 0.44768 0.44803 Eigenvalues --- 0.45575 0.46085 0.46106 0.47595 0.48630 Eigenvalues --- 0.49336 0.49982 0.50436 0.51189 0.51738 Eigenvalues --- 0.53111 0.53240 0.54992 0.55260 0.56393 Eigenvalues --- 0.59525 0.61369 1.25604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-6.28855188D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.48141 -0.30207 -0.29885 0.11952 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00057605 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.39884 -0.00001 -0.00002 -0.00002 -0.00005 3.39879 R2 3.23317 0.00001 0.00002 0.00001 0.00003 3.23320 R3 2.54829 0.00000 -0.00001 0.00001 -0.00000 2.54829 R4 2.58688 -0.00001 -0.00001 -0.00002 -0.00003 2.58686 R5 1.83022 -0.00003 -0.00000 -0.00004 -0.00004 1.83017 R6 2.69179 -0.00002 -0.00005 -0.00003 -0.00008 2.69172 R7 2.58188 0.00003 0.00003 0.00005 0.00007 2.58195 R8 2.49545 -0.00000 -0.00003 0.00001 -0.00002 2.49543 R9 2.57671 0.00006 0.00005 0.00009 0.00014 2.57685 R10 2.50149 -0.00003 -0.00003 -0.00003 -0.00006 2.50142 R11 2.56289 -0.00002 0.00001 -0.00003 -0.00002 2.56287 R12 2.72964 0.00001 -0.00001 0.00003 0.00001 2.72965 R13 2.53449 0.00001 -0.00002 0.00002 -0.00000 2.53449 R14 2.55199 0.00001 0.00002 0.00001 0.00003 2.55202 R15 2.19831 -0.00000 -0.00000 -0.00000 -0.00000 2.19831 R16 2.04277 -0.00000 -0.00000 0.00000 0.00000 2.04277 R17 2.04028 -0.00000 0.00000 0.00000 0.00000 2.04028 R18 2.94098 -0.00003 -0.00010 -0.00008 -0.00019 2.94080 R19 2.05552 -0.00000 0.00001 -0.00001 -0.00001 2.05551 R20 2.06585 0.00000 0.00001 0.00001 0.00001 2.06586 R21 2.97520 -0.00001 0.00010 -0.00004 0.00006 2.97526 R22 2.79668 0.00001 -0.00003 0.00006 0.00004 2.79671 R23 2.64551 0.00001 0.00000 0.00001 0.00002 2.64553 R24 2.64203 -0.00000 -0.00002 0.00001 -0.00001 2.64202 R25 2.62843 0.00000 0.00000 -0.00000 0.00000 2.62843 R26 2.04474 -0.00000 0.00000 -0.00001 -0.00001 2.04474 R27 2.64994 -0.00001 0.00000 -0.00001 -0.00001 2.64993 R28 2.59667 0.00000 -0.00000 0.00001 0.00001 2.59668 R29 2.05538 -0.00000 -0.00000 -0.00001 -0.00001 2.05537 R30 2.57848 0.00001 0.00001 0.00001 0.00002 2.57850 R31 2.62171 -0.00001 0.00001 -0.00001 -0.00000 2.62171 R32 2.04690 -0.00000 0.00001 -0.00000 0.00000 2.04690 R33 2.64033 -0.00000 -0.00002 0.00000 -0.00002 2.64031 R34 2.04195 -0.00000 -0.00000 -0.00001 -0.00001 2.04194 R35 2.78798 -0.00000 -0.00001 0.00000 -0.00001 2.78798 R36 2.65498 0.00000 -0.00000 0.00001 0.00001 2.65499 R37 2.65613 -0.00000 -0.00000 -0.00000 -0.00001 2.65613 R38 2.62389 -0.00000 -0.00000 -0.00000 -0.00000 2.62389 R39 2.04990 -0.00000 0.00000 -0.00001 -0.00001 2.04990 R40 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R41 2.04932 -0.00000 -0.00000 -0.00000 -0.00000 2.04932 R42 2.65527 -0.00000 0.00000 -0.00000 -0.00000 2.65527 R43 2.70781 -0.00000 -0.00000 -0.00000 -0.00001 2.70781 R44 2.62353 0.00000 -0.00000 0.00000 0.00000 2.62353 R45 2.04952 -0.00000 -0.00000 -0.00000 -0.00000 2.04952 R46 2.04759 -0.00000 0.00000 -0.00000 -0.00000 2.04758 A1 1.54725 -0.00000 -0.00000 -0.00000 -0.00001 1.54724 A2 1.89484 -0.00000 0.00003 -0.00004 -0.00001 1.89483 A3 1.78906 0.00000 -0.00001 0.00001 0.00000 1.78907 A4 1.78196 0.00000 -0.00001 0.00003 0.00002 1.78198 A5 1.91258 -0.00001 -0.00001 -0.00004 -0.00005 1.91253 A6 2.10480 -0.00000 -0.00004 0.00000 -0.00004 2.10476 A7 2.25864 0.00001 0.00001 0.00004 0.00004 2.25869 A8 1.96733 -0.00000 -0.00002 -0.00000 -0.00002 1.96731 A9 2.01429 -0.00000 0.00002 -0.00003 -0.00001 2.01428 A10 2.14845 -0.00000 -0.00001 -0.00001 -0.00002 2.14844 A11 2.12042 0.00001 -0.00001 0.00004 0.00003 2.12045 A12 1.92675 0.00001 0.00001 0.00002 0.00004 1.92679 A13 2.21902 -0.00000 -0.00005 -0.00001 -0.00006 2.21896 A14 2.13738 -0.00000 0.00004 -0.00002 0.00002 2.13740 A15 1.95026 -0.00001 0.00002 -0.00001 0.00002 1.95028 A16 1.87757 0.00000 -0.00000 -0.00002 -0.00003 1.87755 A17 1.91770 0.00000 -0.00002 0.00003 0.00001 1.91771 A18 1.91528 0.00001 0.00004 0.00002 0.00006 1.91535 A19 1.88134 0.00000 0.00002 0.00003 0.00005 1.88138 A20 1.92201 -0.00001 -0.00007 -0.00005 -0.00011 1.92190 A21 1.82572 -0.00000 0.00009 -0.00005 0.00004 1.82576 A22 1.94324 0.00000 -0.00004 0.00005 0.00001 1.94325 A23 1.95418 -0.00000 0.00005 -0.00001 0.00004 1.95422 A24 1.90518 0.00000 0.00004 0.00004 0.00008 1.90525 A25 1.95391 -0.00000 -0.00000 -0.00003 -0.00003 1.95389 A26 1.88182 -0.00000 -0.00014 0.00000 -0.00014 1.88169 A27 2.09505 -0.00000 -0.00004 0.00001 -0.00002 2.09503 A28 2.11029 0.00001 0.00003 0.00002 0.00005 2.11034 A29 2.07330 -0.00001 0.00002 -0.00004 -0.00002 2.07328 A30 2.08400 0.00001 -0.00001 0.00002 0.00002 2.08402 A31 2.12835 -0.00000 0.00000 -0.00001 -0.00001 2.12834 A32 2.06815 -0.00000 -0.00000 -0.00002 -0.00002 2.06813 A33 2.07010 -0.00000 -0.00000 -0.00001 -0.00002 2.07008 A34 2.08853 0.00000 0.00002 0.00001 0.00003 2.08856 A35 2.12291 0.00000 -0.00002 0.00000 -0.00001 2.12290 A36 2.03942 -0.00000 0.00001 -0.00001 -0.00000 2.03941 A37 2.08070 0.00001 0.00001 0.00002 0.00003 2.08074 A38 2.16098 -0.00000 -0.00003 -0.00001 -0.00004 2.16094 A39 2.14960 0.00000 0.00000 0.00000 0.00001 2.14961 A40 2.07037 0.00000 0.00001 0.00000 0.00001 2.07038 A41 2.11821 -0.00000 0.00001 -0.00002 -0.00001 2.11820 A42 2.09306 0.00000 -0.00002 0.00001 -0.00001 2.09305 A43 2.23588 -0.00001 0.00003 -0.00001 0.00002 2.23590 A44 2.04126 0.00000 -0.00001 -0.00002 -0.00003 2.04123 A45 2.00604 0.00001 -0.00002 0.00003 0.00001 2.00605 A46 1.95888 0.00001 0.00002 0.00001 0.00003 1.95891 A47 2.19213 -0.00000 -0.00002 0.00001 -0.00001 2.19212 A48 2.13114 -0.00000 -0.00000 -0.00002 -0.00002 2.13112 A49 1.94900 0.00000 -0.00001 0.00001 -0.00000 1.94900 A50 2.10398 -0.00000 -0.00000 -0.00002 -0.00002 2.10396 A51 2.23009 0.00000 0.00001 0.00002 0.00002 2.23012 A52 2.00223 -0.00000 0.00001 -0.00001 -0.00000 2.00223 A53 2.09057 -0.00000 -0.00000 -0.00000 -0.00001 2.09056 A54 2.19030 0.00000 -0.00000 0.00001 0.00001 2.19031 A55 2.12526 -0.00000 -0.00002 0.00000 -0.00002 2.12524 A56 2.08392 0.00000 0.00001 0.00000 0.00001 2.08393 A57 2.07400 0.00000 0.00001 -0.00000 0.00001 2.07401 A58 2.10917 -0.00000 -0.00000 0.00000 -0.00000 2.10917 A59 2.10325 0.00000 -0.00002 0.00000 -0.00001 2.10323 A60 2.07071 0.00000 0.00002 -0.00000 0.00002 2.07072 A61 2.09275 -0.00000 -0.00000 -0.00000 -0.00000 2.09275 A62 2.10138 0.00000 -0.00000 0.00000 0.00000 2.10138 A63 2.08905 0.00000 0.00000 -0.00000 0.00000 2.08905 A64 2.08869 0.00000 0.00000 0.00000 0.00000 2.08869 A65 2.09540 -0.00000 0.00000 -0.00000 0.00000 2.09540 A66 2.09909 -0.00000 -0.00000 -0.00000 -0.00000 2.09909 A67 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A68 2.08831 -0.00000 -0.00000 -0.00000 -0.00000 2.08830 A69 2.10034 -0.00000 -0.00000 -0.00000 -0.00000 2.10034 A70 2.10720 -0.00000 -0.00001 -0.00000 -0.00001 2.10719 A71 2.07456 0.00000 0.00001 0.00000 0.00001 2.07457 A72 2.10143 -0.00000 -0.00000 -0.00000 -0.00000 2.10142 A73 3.13996 -0.00000 -0.00003 -0.00000 -0.00003 3.13993 A74 3.14106 0.00000 0.00012 -0.00018 -0.00007 3.14099 D1 -0.00488 -0.00000 0.00006 -0.00009 -0.00003 -0.00492 D2 3.08833 -0.00000 0.00007 -0.00010 -0.00002 3.08830 D3 -0.00280 0.00000 -0.00006 0.00009 0.00004 -0.00277 D4 3.12396 0.00000 -0.00008 0.00003 -0.00005 3.12391 D5 -2.94071 -0.00000 0.00030 0.00009 0.00039 -2.94032 D6 -0.88525 0.00000 0.00038 0.00013 0.00051 -0.88473 D7 1.22290 0.00000 0.00022 0.00016 0.00038 1.22327 D8 0.00328 -0.00000 0.00004 -0.00026 -0.00022 0.00306 D9 3.13836 -0.00000 -0.00002 -0.00004 -0.00005 3.13831 D10 -0.01183 0.00000 -0.00006 0.00023 0.00017 -0.01166 D11 3.12103 -0.00000 0.00008 -0.00002 0.00006 3.12109 D12 -0.01338 0.00000 -0.00003 -0.00002 -0.00005 -0.01344 D13 -3.03822 0.00000 0.00034 -0.00004 0.00030 -3.03791 D14 0.00629 0.00000 -0.00001 0.00017 0.00017 0.00646 D15 -3.12890 -0.00000 0.00005 -0.00004 0.00001 -3.12889 D16 0.01672 -0.00000 0.00006 -0.00014 -0.00008 0.01664 D17 -3.11662 0.00000 -0.00007 0.00009 0.00002 -3.11660 D18 3.02815 -0.00001 -0.00036 -0.00012 -0.00049 3.02767 D19 -0.10518 -0.00000 -0.00049 0.00011 -0.00038 -0.10557 D20 1.75556 0.00000 -0.00030 0.00010 -0.00021 1.75535 D21 -0.34776 -0.00000 -0.00036 0.00008 -0.00028 -0.34804 D22 -2.44016 0.00000 -0.00027 0.00014 -0.00013 -2.44029 D23 -1.24349 0.00000 0.00016 0.00008 0.00024 -1.24325 D24 2.93637 -0.00000 0.00010 0.00007 0.00017 2.93654 D25 0.84398 0.00000 0.00019 0.00012 0.00031 0.84429 D26 0.01153 0.00000 -0.00004 0.00006 0.00002 0.01155 D27 -3.08362 0.00000 -0.00005 0.00006 0.00001 -3.08361 D28 -0.01409 0.00000 -0.00001 0.00002 0.00001 -0.01407 D29 3.14087 0.00000 0.00005 -0.00002 0.00003 3.14090 D30 1.17457 0.00000 0.00002 -0.00003 -0.00001 1.17457 D31 -0.90675 -0.00000 -0.00001 -0.00007 -0.00008 -0.90683 D32 -2.98886 -0.00000 0.00014 -0.00008 0.00006 -2.98880 D33 -3.02745 0.00000 0.00006 -0.00004 0.00001 -3.02744 D34 1.17441 -0.00000 0.00003 -0.00009 -0.00006 1.17435 D35 -0.90770 -0.00000 0.00017 -0.00010 0.00008 -0.90763 D36 -0.93419 0.00000 0.00001 -0.00007 -0.00006 -0.93425 D37 -3.01551 -0.00000 -0.00002 -0.00012 -0.00013 -3.01564 D38 1.18556 -0.00000 0.00013 -0.00013 0.00000 1.18556 D39 -0.08398 -0.00000 0.00019 -0.00013 0.00006 -0.08392 D40 -3.12201 -0.00000 0.00006 -0.00013 -0.00006 -3.12207 D41 1.92285 0.00000 0.00031 -0.00014 0.00016 1.92301 D42 -1.11518 0.00000 0.00018 -0.00014 0.00004 -1.11514 D43 -2.23405 -0.00000 0.00024 -0.00015 0.00009 -2.23396 D44 1.01111 -0.00000 0.00012 -0.00015 -0.00003 1.01107 D45 0.16362 -0.00000 -0.00059 -0.00006 -0.00066 0.16297 D46 -2.98226 -0.00000 -0.00039 -0.00013 -0.00052 -2.98278 D47 -1.88036 0.00000 -0.00074 0.00003 -0.00071 -1.88108 D48 1.25694 0.00000 -0.00054 -0.00004 -0.00058 1.25636 D49 2.30701 -0.00000 -0.00070 -0.00000 -0.00071 2.30630 D50 -0.83887 -0.00000 -0.00050 -0.00007 -0.00057 -0.83944 D51 -3.06425 -0.00000 -0.00013 -0.00007 -0.00020 -3.06446 D52 -0.00252 -0.00001 -0.00025 -0.00017 -0.00042 -0.00294 D53 -0.02404 -0.00000 -0.00001 -0.00007 -0.00008 -0.02412 D54 3.03769 -0.00001 -0.00013 -0.00017 -0.00029 3.03740 D55 0.02717 0.00000 0.00016 0.00022 0.00038 0.02755 D56 3.10964 0.00000 0.00026 0.00008 0.00034 3.10998 D57 -3.01212 0.00000 0.00004 0.00022 0.00026 -3.01186 D58 0.07035 0.00000 0.00014 0.00008 0.00022 0.07057 D59 -3.13477 -0.00000 -0.00005 0.00001 -0.00005 -3.13482 D60 -0.05503 -0.00000 -0.00010 0.00004 -0.00006 -0.05509 D61 0.08393 0.00000 0.00006 0.00010 0.00016 0.08408 D62 -3.11952 0.00000 0.00001 0.00013 0.00014 -3.11938 D63 -3.11876 0.00000 0.00003 0.00001 0.00005 -3.11871 D64 0.08947 0.00000 0.00015 0.00006 0.00021 0.08968 D65 0.08533 -0.00000 0.00008 -0.00002 0.00006 0.08539 D66 -2.98962 0.00000 0.00020 0.00002 0.00023 -2.98940 D67 -0.03808 0.00000 0.00005 0.00003 0.00008 -0.03800 D68 3.03349 0.00000 -0.00007 -0.00001 -0.00008 3.03341 D69 3.04161 -0.00000 -0.00007 -0.00020 -0.00027 3.04134 D70 -0.03920 -0.00000 -0.00016 -0.00006 -0.00023 -0.03943 D71 0.06273 -0.00000 0.00021 -0.00014 0.00007 0.06280 D72 -3.13174 -0.00000 0.00023 -0.00015 0.00008 -3.13166 D73 -3.07465 -0.00000 0.00001 -0.00007 -0.00006 -3.07471 D74 0.01407 -0.00000 0.00003 -0.00008 -0.00005 0.01402 D75 0.01014 -0.00000 0.00005 -0.00009 -0.00003 0.01011 D76 3.13749 -0.00000 -0.00001 -0.00005 -0.00006 3.13744 D77 -3.11529 -0.00000 0.00007 -0.00002 0.00005 -3.11523 D78 0.01207 -0.00000 0.00001 0.00002 0.00003 0.01210 D79 -3.02479 0.00000 0.00060 0.00002 0.00063 -3.02416 D80 0.11584 0.00000 0.00060 0.00002 0.00062 0.11646 D81 0.13171 0.00000 0.00067 -0.00002 0.00065 0.13236 D82 -3.01084 0.00000 0.00067 -0.00002 0.00065 -3.01020 D83 -3.13673 0.00000 0.00002 0.00000 0.00002 -3.13670 D84 0.01633 0.00000 0.00007 0.00000 0.00007 0.01641 D85 0.00582 0.00000 0.00002 0.00001 0.00003 0.00585 D86 -3.12431 0.00000 0.00007 0.00001 0.00008 -3.12423 D87 3.13707 -0.00000 -0.00002 -0.00000 -0.00002 3.13704 D88 -0.00390 0.00000 -0.00002 0.00000 -0.00002 -0.00392 D89 -0.00546 -0.00000 -0.00002 -0.00001 -0.00003 -0.00549 D90 3.13676 0.00000 -0.00002 0.00000 -0.00002 3.13674 D91 -0.00201 0.00000 -0.00000 -0.00000 -0.00001 -0.00202 D92 -3.13966 0.00000 0.00001 0.00000 0.00001 -3.13965 D93 3.12832 -0.00000 -0.00005 -0.00000 -0.00006 3.12826 D94 -0.00932 -0.00000 -0.00004 -0.00000 -0.00004 -0.00936 D95 -0.00223 -0.00000 -0.00001 0.00000 -0.00001 -0.00224 D96 3.14139 -0.00000 -0.00001 0.00001 0.00000 3.14139 D97 3.13544 -0.00000 -0.00003 -0.00000 -0.00003 3.13541 D98 -0.00412 -0.00000 -0.00002 0.00001 -0.00002 -0.00414 D99 0.00259 0.00000 0.00001 -0.00000 0.00001 0.00260 D100 -3.13989 -0.00000 0.00000 -0.00000 0.00000 -3.13989 D101 -3.14104 0.00000 0.00001 -0.00001 -0.00000 -3.14104 D102 -0.00034 -0.00000 0.00000 -0.00001 -0.00001 -0.00034 D103 0.00130 0.00000 0.00000 0.00001 0.00001 0.00131 D104 -3.14093 -0.00000 0.00000 -0.00000 0.00000 -3.14093 D105 -3.13940 0.00000 0.00001 0.00000 0.00002 -3.13938 D106 0.00156 -0.00000 0.00001 -0.00000 0.00001 0.00157 Item Value Threshold Converged? Maximum Force 0.000057 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.002695 0.000006 NO RMS Displacement 0.000576 0.000004 NO Predicted change in Energy=-3.113145D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.207986 5.309781 7.774262 2 9 0 -0.100330 7.436180 1.226772 3 9 0 2.962144 10.161398 4.845373 4 8 0 2.660774 5.909009 5.050442 5 1 0 1.706732 5.742404 5.046883 6 7 0 4.935899 6.140546 1.563372 7 7 0 4.867021 8.182293 2.562162 8 7 0 4.705219 7.188478 3.481719 9 7 0 1.855381 7.698268 8.789247 10 7 0 -0.101988 9.184315 16.008808 11 6 0 5.004919 7.499223 1.436742 12 6 0 4.737928 5.983853 2.859533 13 6 0 4.390333 7.502626 4.856000 14 6 0 2.875580 7.312985 5.158198 15 6 0 2.032398 8.105228 4.090371 16 6 0 1.285959 7.410522 3.131164 17 6 0 0.620407 8.121049 2.137778 18 6 0 0.623460 9.523029 2.108731 19 6 0 1.399320 10.161509 3.046035 20 6 0 2.110592 9.498415 4.003224 21 6 0 2.509796 7.827930 6.496595 22 6 0 2.180834 7.102546 7.632528 23 6 0 1.777658 5.473960 9.422036 24 6 0 1.639462 6.815277 9.787987 25 6 0 1.272022 7.303354 11.130886 26 6 0 1.173756 6.436075 12.231831 27 6 0 0.820755 6.915229 13.486321 28 6 0 0.559361 8.283965 13.665253 29 6 0 0.659988 9.160166 12.571419 30 6 0 1.013196 8.671769 11.320770 31 6 0 0.194571 8.781927 14.958385 32 1 0 5.166597 7.996416 0.490597 33 1 0 4.606850 5.053285 3.391088 34 1 0 1.267762 6.329326 3.092813 35 1 0 -0.022879 10.040857 1.403679 36 1 0 2.496098 8.903751 6.621830 37 1 0 1.632137 4.600515 10.041311 38 1 0 1.383321 5.377695 12.119508 39 1 0 0.748812 6.239596 14.331533 40 1 0 0.459667 10.216976 12.710301 41 1 0 1.093276 9.341807 10.473018 42 1 0 4.672600 8.538739 5.029058 43 1 0 4.949626 6.843725 5.525436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.260821 0.000000 3 F 5.717108 5.468074 0.000000 4 O 2.825471 4.957459 4.267984 0.000000 5 H 2.806601 4.552758 4.598280 0.968486 0.000000 6 N 6.834240 5.211101 5.552881 4.170067 4.766644 7 N 6.518264 5.197551 3.571899 4.028260 4.702587 8 N 5.309575 5.314081 3.706227 2.877097 3.678559 9 N 2.619045 7.815659 4.779757 4.222413 4.225256 10 N 9.389130 14.885046 11.617482 11.766320 11.631080 11 C 7.265029 5.109955 4.783186 4.591581 5.195919 12 C 5.568620 5.308852 4.954680 3.019975 3.745790 13 C 4.252935 5.774233 3.018096 2.359829 3.215048 14 C 3.361889 4.932274 2.866847 1.424395 1.960949 15 C 4.627786 3.632679 2.379557 2.477896 2.569808 16 C 5.178958 2.355667 3.649031 2.797907 2.574811 17 C 6.495659 1.348495 4.120416 4.188058 3.911643 18 C 7.236050 2.378374 3.655977 5.085808 4.909109 19 C 6.822707 3.603622 2.383282 4.867511 4.860699 20 C 5.636919 4.104836 1.368905 3.779312 3.919177 21 C 2.839822 5.893833 2.894172 2.407573 2.663831 22 C 1.798563 6.807990 4.211325 2.884795 2.959783 23 C 1.710935 8.633626 6.657396 4.481071 4.383954 24 C 2.577756 8.758242 6.113546 4.930389 4.861445 25 C 4.014634 9.999623 7.108629 6.390980 6.296080 26 C 4.712547 11.123616 8.463813 7.352644 7.238005 27 C 6.093398 12.305134 9.475713 8.692652 8.566480 28 C 6.802023 12.484781 9.332117 9.179941 9.058272 29 C 6.343065 11.500054 8.123680 8.434350 8.330391 30 C 5.030726 10.230123 6.924461 7.047295 6.958723 31 C 8.229293 13.800551 10.575227 10.606750 10.476793 32 H 8.308017 5.347555 5.339554 5.606122 6.149063 33 H 5.003254 5.702631 5.559930 2.696837 3.409872 34 H 4.882567 2.564939 4.541715 2.439152 2.086999 35 H 8.242825 2.611827 4.557427 6.129685 5.894166 36 H 3.785198 6.164565 2.225910 3.385979 3.619071 37 H 2.444212 9.420114 7.725938 5.261086 5.123844 38 H 4.423330 11.184377 8.848138 7.203185 7.089402 39 H 6.781708 13.186646 10.500791 9.481748 9.347167 40 H 7.176466 11.828688 8.253640 9.059630 8.961302 41 H 4.978262 9.515733 5.986216 6.606473 6.540257 42 H 4.902716 6.201120 2.364830 3.311099 4.076295 43 H 3.863520 6.658196 3.926770 2.517569 3.458075 6 7 8 9 10 6 N 0.000000 7 N 2.273996 0.000000 8 N 2.198052 1.363610 0.000000 9 N 8.008081 6.934035 6.045768 0.000000 10 N 15.598573 14.370365 13.565418 7.626381 0.000000 11 C 1.366310 1.323696 2.090051 8.001159 15.532712 12 C 1.320522 2.222214 1.356211 6.812474 14.372585 13 C 3.604761 2.439440 1.444468 4.683449 12.140600 14 C 4.306077 3.385400 2.484685 3.791275 11.406294 15 C 4.321576 3.221250 2.890477 4.719787 12.156035 16 C 4.170477 3.707210 3.444348 5.693939 13.073120 17 C 4.782867 4.268207 4.400177 6.778344 13.930466 18 C 5.507789 4.473364 4.898569 7.033966 13.923116 19 C 5.556422 4.021988 4.467405 6.265783 13.085959 20 C 5.021008 3.377386 3.512814 5.119734 12.211807 21 C 5.750646 4.600201 3.783947 2.387745 9.957078 22 C 6.734277 5.838670 4.858921 1.341195 8.927884 23 C 8.495730 7.996068 6.840873 2.313873 7.790082 24 C 8.886285 8.031090 7.021905 1.350472 6.880669 25 C 10.310841 9.333787 8.385093 2.445309 5.405557 26 C 11.316231 10.497237 9.465822 3.729494 4.842097 27 C 12.636901 11.718147 10.735724 4.872997 3.516127 28 C 13.046220 11.909866 11.049551 5.079187 2.596202 29 C 12.189283 10.901403 10.142686 4.227403 3.520914 30 C 10.816723 9.581480 8.791012 2.839998 4.846034 31 C 14.452801 13.261135 12.433780 6.480036 1.163294 32 H 2.155996 2.101352 3.132483 8.939835 16.431189 33 H 2.151966 3.247383 2.139379 6.611100 14.087066 34 H 3.978701 4.082860 3.564478 5.888010 13.298501 35 H 6.310896 5.357935 5.899934 7.972590 14.630438 36 H 6.259068 4.756331 4.205077 2.561524 9.743928 37 H 9.228326 8.901195 7.692180 3.348668 7.722010 38 H 11.163994 10.552004 9.430023 4.086384 5.641202 39 H 13.437539 12.619501 11.587579 5.836879 3.494064 40 H 12.684950 11.249419 10.600152 4.864830 3.501713 41 H 10.217417 8.841225 8.158505 2.473279 5.665548 42 H 4.222753 2.500086 2.053905 4.773063 11.990345 43 H 4.024004 3.252627 2.086952 4.577888 11.870057 11 12 13 14 15 11 C 0.000000 12 C 2.095702 0.000000 13 C 3.474054 2.532464 0.000000 14 C 4.291620 3.243269 1.556202 0.000000 15 C 4.030492 3.651723 2.551308 1.574439 0.000000 16 C 4.087738 3.745031 3.552560 2.577843 1.399952 17 C 4.483533 4.694946 4.688659 3.855089 2.409686 18 C 4.872837 5.478897 5.081225 4.388119 2.814634 19 C 4.762136 5.351065 4.392242 3.841180 2.391593 20 C 4.354391 4.534652 3.147637 2.587523 1.398099 21 C 5.651177 4.646871 2.516703 1.479957 2.468748 22 C 6.820599 5.529166 3.570862 2.578617 3.684329 23 C 8.847701 7.217315 5.638283 4.771558 5.951060 24 C 9.029805 7.635131 5.688957 4.817743 5.855015 25 C 10.389866 9.064704 7.009834 6.184213 7.126712 26 C 11.504001 10.037320 8.117067 7.328128 8.355041 27 C 12.768736 11.363992 9.357850 8.587092 9.548196 28 C 13.035156 11.811627 9.637934 8.870043 9.689177 29 C 12.067236 11.001786 8.728723 7.954670 8.655899 30 C 10.723932 9.627619 7.386826 6.579670 7.323825 31 C 14.409011 13.223219 11.013592 10.265928 11.043064 32 H 1.080986 3.137838 4.461296 5.244267 4.774245 33 H 3.156032 1.079671 2.862188 3.350555 4.053536 34 H 4.251773 3.495114 3.773051 2.796154 2.175688 35 H 5.633804 6.422155 6.151225 5.471632 3.897324 36 H 5.928914 5.263695 2.944390 2.194712 2.694614 37 H 9.685906 7.945911 6.551133 5.722625 6.917869 38 H 11.477732 9.867520 8.143464 7.377806 8.504574 39 H 13.637329 12.148467 10.229450 9.477626 10.488546 40 H 12.455466 11.543850 9.192816 8.444173 9.013111 41 H 10.017502 9.084299 6.767870 5.961547 6.568810 42 H 3.754433 3.352395 1.087729 2.179089 2.835442 43 H 4.141275 2.809135 1.093208 2.157947 3.487266 16 17 18 19 20 16 C 0.000000 17 C 1.390907 0.000000 18 C 2.438639 1.402284 0.000000 19 C 2.754637 2.365400 1.374101 0.000000 20 C 2.408278 2.756389 2.408583 1.364483 0.000000 21 C 3.605292 4.759727 5.068035 4.311046 3.027670 22 C 4.599775 5.802117 6.228683 5.568118 4.349364 23 C 6.600539 7.836244 8.438695 7.922729 6.758003 24 C 6.692725 7.827465 8.205800 7.530528 6.394112 25 C 8.000452 9.053685 9.313800 8.576133 7.505002 26 C 9.153375 10.248670 10.597607 9.915069 8.829811 27 C 10.377428 11.414183 11.674292 10.948636 9.912903 28 C 10.595182 11.528788 11.622934 10.816584 9.860832 29 C 9.621409 10.485333 10.469043 9.606365 8.696703 30 C 8.290645 9.207873 9.259493 8.416630 7.445408 31 C 11.956380 12.844690 12.878152 12.052334 11.144507 32 H 4.730245 4.837002 5.058557 5.040860 4.892210 33 H 4.080741 5.183984 6.122944 6.041628 5.134705 34 H 1.082029 2.131063 3.403422 3.834726 3.403283 35 H 3.408214 2.153690 1.087657 2.175899 3.406402 36 H 3.984836 4.923166 4.925276 3.946034 2.712810 37 H 7.467671 8.711119 9.390123 8.939393 7.789534 38 H 9.215866 10.379931 10.861714 10.257341 9.131447 39 H 11.274213 12.338721 12.656759 11.965243 10.915508 40 H 10.015928 10.779471 10.625521 9.709998 8.891292 41 H 7.594064 8.437421 8.379431 7.478345 6.551159 42 H 4.042798 4.995422 5.088484 4.156937 2.921848 43 H 4.413191 5.643574 6.129295 5.455254 4.174281 21 22 23 24 25 21 C 0.000000 22 C 1.387350 0.000000 23 C 3.825624 2.452994 0.000000 24 C 3.551930 2.240895 1.397193 0.000000 25 C 4.825341 3.620051 2.553922 1.475334 0.000000 26 C 6.051049 4.755206 3.030728 2.516555 1.404959 27 C 7.248596 6.012636 4.417163 3.789188 2.429477 28 C 7.443240 6.357570 5.233093 4.284490 2.809359 29 C 6.488461 5.562322 4.975531 3.769001 2.428471 30 C 5.120990 4.174802 3.796784 2.487608 1.405562 31 C 8.824526 7.773915 6.640781 5.717381 4.242267 32 H 6.569551 7.792366 9.880197 10.013852 11.351819 33 H 4.662667 5.298569 6.674850 7.268447 8.722864 34 H 3.920994 4.694740 6.407083 6.723070 8.096874 35 H 6.103219 7.231084 9.401730 9.135883 10.187700 36 H 1.083173 2.089316 4.485619 3.888457 4.938746 37 H 4.873551 3.516172 1.080548 2.229214 2.936358 38 H 6.236164 4.872795 2.727842 2.751043 2.167469 39 H 8.185971 6.904495 5.074238 4.665670 3.413133 40 H 6.965681 6.200473 5.919965 4.637175 3.412281 41 H 4.484450 3.776964 4.066101 2.674124 2.149426 42 H 2.708622 3.879381 6.088662 5.900648 7.093828 43 H 2.804386 3.488987 5.207794 5.396974 6.719903 26 27 28 29 30 26 C 0.000000 27 C 1.388504 0.000000 28 C 2.418031 1.404913 0.000000 29 C 2.792838 2.429533 1.405107 0.000000 30 C 2.419532 2.795009 2.419289 1.388312 0.000000 31 C 3.727723 2.458382 1.432909 2.461155 3.730218 32 H 12.499361 13.745696 13.959974 12.946432 11.618928 33 H 9.584204 10.941438 11.505560 10.803826 9.428023 34 H 9.140125 10.419602 10.774922 9.910955 8.558687 35 H 11.474984 12.508857 12.400478 11.223206 10.064618 36 H 6.269779 7.340451 7.331091 6.231746 4.932834 37 H 2.894438 4.228987 5.277462 5.304426 4.312216 38 H 1.084759 2.132761 3.393323 3.877437 3.409677 39 H 2.151263 1.084454 2.158533 3.411102 3.879440 40 H 3.877379 3.410883 2.158333 1.084557 2.150548 41 H 3.397526 3.878472 3.405064 2.150354 1.083535 42 H 8.279072 9.433863 9.569091 8.565887 7.279736 43 H 7.707081 8.968186 9.359772 8.568125 7.240381 31 32 33 34 35 31 C 0.000000 32 H 15.318452 0.000000 33 H 12.929553 4.169914 0.000000 34 H 12.163832 4.975101 3.587027 0.000000 35 H 13.614780 5.651913 7.089433 4.277194 0.000000 36 H 8.649278 6.748840 5.451519 4.537669 5.904858 37 H 6.612747 10.735022 7.299273 7.169602 10.341426 38 H 4.589242 12.506096 9.310300 9.077455 11.770789 39 H 2.676485 14.634711 11.661266 11.251054 13.497204 40 H 2.680209 13.281839 11.432872 10.404947 11.318285 41 H 4.608650 10.865116 8.993906 7.973262 9.164462 42 H 10.895109 4.597367 3.851709 4.497052 6.119416 43 H 10.740004 5.169660 2.806887 4.442791 7.206687 36 37 38 39 40 36 H 0.000000 37 H 5.563912 0.000000 38 H 6.625391 2.232671 0.000000 39 H 8.342077 4.676843 2.457342 0.000000 40 H 6.552945 6.327940 4.961936 4.304828 0.000000 41 H 4.122069 4.791304 4.302236 4.962914 2.484516 42 H 2.721638 7.062344 8.431253 10.354622 8.920020 43 H 3.386087 6.035797 7.638688 9.775436 9.119256 41 42 43 41 H 0.000000 42 H 6.564539 0.000000 43 H 6.752067 1.787794 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): 0.3319634 0.0572779 0.0543292 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 2799.0982575715 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2799.0499297530 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27449.chk" B after Tr= -0.000476 0.000136 -0.000023 Rot= 1.000000 -0.000001 0.000000 0.000015 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1754.77273047 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005669 0.000002071 0.000000102 2 9 -0.000000856 -0.000002137 -0.000000985 3 9 -0.000005490 -0.000004073 -0.000001085 4 8 -0.000014789 -0.000001665 0.000008310 5 1 0.000009966 -0.000001243 -0.000002710 6 7 0.000022475 -0.000019208 -0.000003264 7 7 0.000013553 0.000012287 -0.000013845 8 7 -0.000002318 -0.000025933 0.000002927 9 7 -0.000001607 0.000005703 0.000008315 10 7 0.000002694 0.000000927 -0.000000083 11 6 -0.000023259 0.000015125 0.000013178 12 6 -0.000010045 0.000015050 -0.000005021 13 6 0.000000259 0.000009178 0.000011423 14 6 0.000000605 0.000000546 -0.000024018 15 6 0.000008371 -0.000009975 0.000017247 16 6 -0.000005370 0.000001852 -0.000000947 17 6 0.000002720 0.000000460 0.000003288 18 6 -0.000000807 0.000000656 -0.000002907 19 6 -0.000003609 0.000000234 0.000002305 20 6 0.000008010 0.000004387 -0.000003837 21 6 -0.000009150 0.000003086 0.000017106 22 6 0.000005061 -0.000007120 -0.000016876 23 6 -0.000006287 -0.000001713 0.000001194 24 6 0.000003639 0.000001983 0.000000778 25 6 0.000000971 0.000000776 -0.000001223 26 6 -0.000000139 -0.000001518 0.000000147 27 6 0.000000614 -0.000001702 0.000000942 28 6 0.000002533 0.000001710 -0.000001253 29 6 -0.000000442 0.000000941 0.000001533 30 6 -0.000000078 -0.000000268 -0.000001522 31 6 -0.000005528 -0.000002189 -0.000000408 32 1 -0.000000108 -0.000002373 0.000000323 33 1 -0.000003008 0.000002508 0.000001213 34 1 0.000001569 0.000000675 -0.000002255 35 1 0.000000711 -0.000000490 0.000000908 36 1 -0.000000409 0.000000531 -0.000005025 37 1 -0.000000032 -0.000000189 -0.000000974 38 1 -0.000000050 0.000001020 0.000000308 39 1 0.000000217 0.000000734 -0.000000486 40 1 -0.000000034 -0.000000816 -0.000000179 41 1 -0.000000240 -0.000000367 0.000000502 42 1 0.000002749 -0.000001811 -0.000001489 43 1 0.000001268 0.000002351 -0.000001658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025933 RMS 0.000007037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014858 RMS 0.000003159 Search for a local minimum. Step number 19 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -2.73D-08 DEPred=-3.11D-08 R= 8.77D-01 Trust test= 8.77D-01 RLast= 2.60D-03 DXMaxT set to 7.11D-02 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 -1 -1 0 0 Eigenvalues --- 0.00057 0.00299 0.00525 0.00716 0.01011 Eigenvalues --- 0.01091 0.01315 0.01452 0.01542 0.01728 Eigenvalues --- 0.01745 0.01760 0.01923 0.01946 0.02008 Eigenvalues --- 0.02017 0.02083 0.02088 0.02112 0.02126 Eigenvalues --- 0.02130 0.02149 0.02158 0.02164 0.02170 Eigenvalues --- 0.02198 0.02228 0.02265 0.02387 0.02434 Eigenvalues --- 0.02469 0.02598 0.03684 0.03876 0.04525 Eigenvalues --- 0.05088 0.05514 0.05674 0.07069 0.07619 Eigenvalues --- 0.07807 0.08571 0.09276 0.12879 0.15390 Eigenvalues --- 0.15945 0.15957 0.15987 0.16000 0.16001 Eigenvalues --- 0.16003 0.16008 0.16061 0.16114 0.16386 Eigenvalues --- 0.16966 0.20535 0.22036 0.22553 0.22967 Eigenvalues --- 0.23281 0.23417 0.23551 0.23803 0.23979 Eigenvalues --- 0.24293 0.24590 0.24678 0.24925 0.24954 Eigenvalues --- 0.24967 0.24998 0.25012 0.25680 0.25885 Eigenvalues --- 0.26249 0.28256 0.31267 0.32107 0.33845 Eigenvalues --- 0.34382 0.35002 0.35021 0.35100 0.35351 Eigenvalues --- 0.35386 0.35396 0.35438 0.35537 0.35785 Eigenvalues --- 0.35834 0.35903 0.36061 0.38825 0.39381 Eigenvalues --- 0.40417 0.40656 0.41150 0.41870 0.42305 Eigenvalues --- 0.43853 0.44147 0.44333 0.44768 0.44803 Eigenvalues --- 0.45704 0.46073 0.46098 0.47056 0.47600 Eigenvalues --- 0.49147 0.49881 0.49978 0.51166 0.51678 Eigenvalues --- 0.53089 0.53246 0.54850 0.55262 0.55386 Eigenvalues --- 0.57187 0.61327 1.25601 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.32248432D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74695 0.44468 -0.19163 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012558 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 3.39879 -0.00000 0.00000 -0.00002 -0.00002 3.39878 R2 3.23320 0.00000 -0.00000 0.00001 0.00001 3.23321 R3 2.54829 0.00000 -0.00000 0.00001 0.00000 2.54829 R4 2.58686 -0.00001 0.00000 -0.00001 -0.00001 2.58684 R5 1.83017 -0.00001 0.00001 -0.00003 -0.00002 1.83016 R6 2.69172 0.00000 0.00001 -0.00001 -0.00000 2.69171 R7 2.58195 0.00001 -0.00001 0.00004 0.00004 2.58199 R8 2.49543 -0.00000 -0.00000 -0.00001 -0.00001 2.49542 R9 2.57685 0.00001 -0.00002 0.00007 0.00006 2.57691 R10 2.50142 -0.00001 0.00001 -0.00003 -0.00003 2.50140 R11 2.56287 -0.00001 0.00001 -0.00002 -0.00002 2.56285 R12 2.72965 0.00000 -0.00001 0.00002 0.00001 2.72966 R13 2.53449 0.00001 -0.00001 0.00002 0.00001 2.53451 R14 2.55202 -0.00000 -0.00000 0.00000 0.00000 2.55203 R15 2.19831 -0.00000 0.00000 -0.00000 -0.00000 2.19831 R16 2.04277 -0.00000 -0.00000 -0.00000 -0.00000 2.04277 R17 2.04028 -0.00000 -0.00000 -0.00000 -0.00000 2.04028 R18 2.94080 0.00000 0.00002 -0.00005 -0.00004 2.94076 R19 2.05551 -0.00000 0.00000 -0.00001 -0.00000 2.05551 R20 2.06586 -0.00000 -0.00000 0.00000 0.00000 2.06587 R21 2.97526 -0.00001 0.00001 -0.00006 -0.00005 2.97521 R22 2.79671 0.00000 -0.00001 0.00005 0.00003 2.79675 R23 2.64553 0.00000 -0.00000 0.00001 0.00001 2.64553 R24 2.64202 0.00000 -0.00000 0.00001 0.00000 2.64203 R25 2.62843 -0.00000 0.00000 -0.00000 -0.00000 2.62843 R26 2.04474 -0.00000 0.00000 -0.00000 -0.00000 2.04474 R27 2.64993 0.00000 0.00000 -0.00001 -0.00000 2.64993 R28 2.59668 -0.00000 -0.00000 0.00000 0.00000 2.59668 R29 2.05537 -0.00000 0.00000 -0.00001 -0.00000 2.05537 R30 2.57850 0.00000 -0.00000 0.00001 0.00000 2.57850 R31 2.62171 -0.00001 0.00000 -0.00002 -0.00002 2.62170 R32 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R33 2.64031 0.00000 -0.00000 0.00000 0.00000 2.64031 R34 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R35 2.78798 -0.00000 -0.00000 -0.00000 -0.00000 2.78797 R36 2.65499 0.00000 -0.00000 0.00000 0.00000 2.65499 R37 2.65613 -0.00000 0.00000 -0.00000 -0.00000 2.65613 R38 2.62389 -0.00000 0.00000 -0.00000 -0.00000 2.62389 R39 2.04990 -0.00000 0.00000 -0.00001 -0.00000 2.04989 R40 2.65490 0.00000 -0.00000 0.00000 0.00000 2.65490 R41 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R42 2.65527 -0.00000 0.00000 -0.00000 -0.00000 2.65527 R43 2.70781 -0.00000 0.00000 -0.00000 -0.00000 2.70780 R44 2.62353 0.00000 -0.00000 0.00000 0.00000 2.62353 R45 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 A1 1.54724 0.00000 0.00000 -0.00000 -0.00000 1.54724 A2 1.89483 0.00001 0.00001 0.00000 0.00001 1.89484 A3 1.78907 -0.00001 -0.00000 -0.00002 -0.00003 1.78904 A4 1.78198 -0.00001 -0.00001 -0.00000 -0.00001 1.78197 A5 1.91253 0.00000 0.00001 -0.00002 -0.00001 1.91251 A6 2.10476 -0.00000 -0.00000 -0.00002 -0.00002 2.10474 A7 2.25869 0.00000 -0.00001 0.00004 0.00003 2.25872 A8 1.96731 -0.00000 0.00000 -0.00001 -0.00001 1.96731 A9 2.01428 0.00001 0.00001 0.00001 0.00002 2.01430 A10 2.14844 -0.00001 0.00000 -0.00003 -0.00003 2.14841 A11 2.12045 -0.00000 -0.00001 0.00002 0.00001 2.12046 A12 1.92679 0.00001 -0.00001 0.00004 0.00003 1.92682 A13 2.21896 -0.00000 0.00000 -0.00001 -0.00001 2.21894 A14 2.13740 -0.00001 0.00001 -0.00002 -0.00001 2.13739 A15 1.95028 -0.00001 0.00001 -0.00002 -0.00002 1.95026 A16 1.87755 0.00000 0.00000 -0.00002 -0.00002 1.87753 A17 1.91771 0.00000 -0.00001 0.00001 0.00001 1.91771 A18 1.91535 0.00001 -0.00000 0.00004 0.00003 1.91538 A19 1.88138 0.00000 -0.00000 0.00003 0.00003 1.88141 A20 1.92190 -0.00000 0.00001 -0.00004 -0.00003 1.92186 A21 1.82576 0.00000 0.00002 0.00001 0.00003 1.82579 A22 1.94325 0.00000 -0.00002 0.00003 0.00001 1.94327 A23 1.95422 -0.00000 0.00001 -0.00004 -0.00002 1.95420 A24 1.90525 -0.00000 -0.00001 0.00003 0.00002 1.90527 A25 1.95389 0.00000 0.00001 -0.00004 -0.00003 1.95386 A26 1.88169 -0.00000 -0.00001 0.00001 -0.00000 1.88168 A27 2.09503 0.00001 -0.00001 0.00002 0.00001 2.09504 A28 2.11034 -0.00000 -0.00000 0.00002 0.00001 2.11035 A29 2.07328 -0.00000 0.00001 -0.00003 -0.00002 2.07326 A30 2.08402 0.00000 -0.00001 0.00002 0.00001 2.08403 A31 2.12834 0.00000 0.00000 -0.00001 -0.00001 2.12833 A32 2.06813 -0.00000 0.00001 -0.00001 -0.00000 2.06812 A33 2.07008 -0.00000 0.00000 -0.00001 -0.00001 2.07007 A34 2.08856 0.00000 -0.00000 0.00001 0.00001 2.08856 A35 2.12290 0.00000 -0.00000 0.00001 0.00001 2.12290 A36 2.03941 -0.00000 0.00000 -0.00001 -0.00001 2.03940 A37 2.08074 0.00000 -0.00000 0.00002 0.00002 2.08076 A38 2.16094 0.00000 0.00000 -0.00001 -0.00001 2.16093 A39 2.14961 -0.00000 -0.00000 0.00000 0.00000 2.14961 A40 2.07038 -0.00000 -0.00000 0.00000 0.00000 2.07038 A41 2.11820 0.00000 0.00001 -0.00001 -0.00000 2.11820 A42 2.09305 0.00000 -0.00001 0.00001 0.00001 2.09305 A43 2.23590 -0.00001 0.00001 -0.00004 -0.00003 2.23587 A44 2.04123 -0.00000 -0.00000 -0.00000 -0.00001 2.04122 A45 2.00605 0.00001 -0.00001 0.00004 0.00003 2.00609 A46 1.95891 0.00000 -0.00000 0.00001 0.00001 1.95891 A47 2.19212 0.00000 0.00000 -0.00000 -0.00000 2.19212 A48 2.13112 -0.00000 0.00000 -0.00001 -0.00001 2.13111 A49 1.94900 0.00000 -0.00000 0.00000 0.00000 1.94900 A50 2.10396 -0.00000 0.00000 -0.00002 -0.00001 2.10395 A51 2.23012 0.00000 -0.00000 0.00002 0.00002 2.23013 A52 2.00223 0.00000 0.00000 -0.00000 -0.00000 2.00223 A53 2.09056 -0.00000 0.00000 -0.00000 -0.00000 2.09056 A54 2.19031 -0.00000 -0.00000 0.00000 0.00000 2.19031 A55 2.12524 -0.00000 0.00000 -0.00000 -0.00000 2.12524 A56 2.08393 0.00000 -0.00000 0.00000 0.00000 2.08393 A57 2.07401 0.00000 0.00000 0.00000 0.00000 2.07401 A58 2.10917 -0.00000 -0.00000 0.00000 0.00000 2.10917 A59 2.10323 0.00000 0.00000 0.00000 0.00000 2.10323 A60 2.07072 -0.00000 0.00000 -0.00000 -0.00000 2.07072 A61 2.09275 -0.00000 0.00000 -0.00000 -0.00000 2.09274 A62 2.10138 0.00000 -0.00000 0.00000 0.00000 2.10138 A63 2.08905 0.00000 0.00000 -0.00000 0.00000 2.08905 A64 2.08869 0.00000 -0.00000 0.00000 0.00000 2.08869 A65 2.09540 -0.00000 0.00000 -0.00000 -0.00000 2.09540 A66 2.09909 -0.00000 0.00000 -0.00000 -0.00000 2.09908 A67 2.09454 -0.00000 0.00000 0.00000 0.00000 2.09454 A68 2.08830 0.00000 0.00000 0.00000 0.00000 2.08830 A69 2.10034 0.00000 -0.00000 -0.00000 -0.00000 2.10034 A70 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A71 2.07457 0.00000 -0.00000 0.00000 0.00000 2.07457 A72 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A73 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 A74 3.14099 0.00001 0.00009 -0.00001 0.00008 3.14108 D1 -0.00492 0.00000 0.00003 0.00011 0.00014 -0.00478 D2 3.08830 0.00000 0.00003 0.00011 0.00014 3.08844 D3 -0.00277 -0.00000 -0.00003 -0.00012 -0.00015 -0.00292 D4 3.12391 -0.00000 -0.00000 -0.00003 -0.00003 3.12388 D5 -2.94032 0.00000 0.00001 0.00007 0.00008 -2.94024 D6 -0.88473 0.00000 0.00001 0.00012 0.00013 -0.88461 D7 1.22327 0.00000 -0.00001 0.00013 0.00012 1.22339 D8 0.00306 0.00001 0.00006 0.00022 0.00028 0.00334 D9 3.13831 0.00000 -0.00001 0.00004 0.00003 3.13833 D10 -0.01166 -0.00001 -0.00003 -0.00019 -0.00022 -0.01188 D11 3.12109 -0.00000 0.00000 -0.00011 -0.00011 3.12098 D12 -0.01344 0.00000 0.00004 0.00002 0.00006 -0.01338 D13 -3.03791 0.00000 0.00005 0.00006 0.00010 -3.03781 D14 0.00646 -0.00001 -0.00006 -0.00015 -0.00021 0.00625 D15 -3.12889 0.00000 0.00000 0.00003 0.00003 -3.12886 D16 0.01664 0.00000 -0.00001 0.00012 0.00011 0.01675 D17 -3.11660 0.00000 -0.00004 0.00005 0.00001 -3.11659 D18 3.02767 0.00000 -0.00001 0.00007 0.00005 3.02772 D19 -0.10557 0.00000 -0.00004 -0.00001 -0.00005 -0.10561 D20 1.75535 0.00000 -0.00003 0.00008 0.00005 1.75541 D21 -0.34804 -0.00000 -0.00003 0.00006 0.00003 -0.34801 D22 -2.44029 0.00000 -0.00003 0.00011 0.00008 -2.44021 D23 -1.24325 0.00000 -0.00002 0.00013 0.00011 -1.24314 D24 2.93654 -0.00000 -0.00002 0.00011 0.00009 2.93663 D25 0.84429 0.00000 -0.00003 0.00017 0.00014 0.84443 D26 0.01155 -0.00000 -0.00002 -0.00006 -0.00009 0.01146 D27 -3.08361 -0.00000 -0.00002 -0.00007 -0.00009 -3.08370 D28 -0.01407 -0.00000 -0.00000 -0.00003 -0.00003 -0.01410 D29 3.14090 0.00000 0.00001 0.00001 0.00001 3.14091 D30 1.17457 0.00000 0.00001 0.00005 0.00006 1.17463 D31 -0.90683 -0.00000 0.00002 -0.00001 0.00002 -0.90681 D32 -2.98880 0.00000 0.00004 -0.00001 0.00003 -2.98878 D33 -3.02744 0.00000 0.00001 0.00003 0.00005 -3.02739 D34 1.17435 -0.00000 0.00003 -0.00002 0.00000 1.17436 D35 -0.90763 -0.00000 0.00004 -0.00003 0.00002 -0.90761 D36 -0.93425 0.00000 0.00002 0.00002 0.00004 -0.93421 D37 -3.01564 -0.00000 0.00003 -0.00003 0.00000 -3.01564 D38 1.18556 0.00000 0.00005 -0.00004 0.00001 1.18557 D39 -0.08392 -0.00000 0.00005 -0.00009 -0.00004 -0.08395 D40 -3.12207 -0.00000 0.00004 -0.00010 -0.00006 -3.12212 D41 1.92301 0.00000 0.00006 -0.00004 0.00001 1.92302 D42 -1.11514 0.00000 0.00004 -0.00005 -0.00001 -1.11515 D43 -2.23396 -0.00000 0.00005 -0.00007 -0.00002 -2.23398 D44 1.01107 0.00000 0.00004 -0.00008 -0.00004 1.01104 D45 0.16297 0.00000 0.00001 0.00009 0.00010 0.16307 D46 -2.98278 0.00000 0.00003 0.00003 0.00006 -2.98272 D47 -1.88108 -0.00000 -0.00002 0.00013 0.00011 -1.88097 D48 1.25636 -0.00000 -0.00000 0.00007 0.00007 1.25643 D49 2.30630 0.00000 -0.00001 0.00011 0.00010 2.30641 D50 -0.83944 0.00000 0.00001 0.00005 0.00006 -0.83938 D51 -3.06446 0.00000 0.00001 -0.00007 -0.00006 -3.06451 D52 -0.00294 -0.00000 0.00003 -0.00015 -0.00013 -0.00306 D53 -0.02412 -0.00000 0.00002 -0.00006 -0.00003 -0.02416 D54 3.03740 -0.00000 0.00004 -0.00014 -0.00010 3.03729 D55 0.02755 -0.00000 -0.00005 0.00008 0.00003 0.02759 D56 3.10998 0.00000 -0.00001 0.00012 0.00012 3.11010 D57 -3.01186 -0.00000 -0.00006 0.00007 0.00001 -3.01185 D58 0.07057 0.00000 -0.00002 0.00011 0.00009 0.07066 D59 -3.13482 -0.00000 -0.00001 -0.00001 -0.00002 -3.13483 D60 -0.05509 -0.00000 -0.00002 0.00000 -0.00001 -0.05510 D61 0.08408 0.00000 -0.00002 0.00007 0.00005 0.08414 D62 -3.11938 0.00000 -0.00003 0.00009 0.00006 -3.11932 D63 -3.11871 -0.00000 -0.00001 0.00001 0.00001 -3.11871 D64 0.08968 0.00000 -0.00000 0.00004 0.00003 0.08972 D65 0.08539 0.00000 0.00000 -0.00000 0.00000 0.08539 D66 -2.98940 0.00000 0.00001 0.00002 0.00003 -2.98937 D67 -0.03800 0.00000 0.00000 0.00006 0.00006 -0.03794 D68 3.03341 0.00000 -0.00000 0.00004 0.00003 3.03345 D69 3.04134 0.00000 0.00005 -0.00007 -0.00002 3.04132 D70 -0.03943 -0.00000 0.00000 -0.00011 -0.00011 -0.03954 D71 0.06280 -0.00000 0.00005 -0.00013 -0.00008 0.06272 D72 -3.13166 -0.00000 0.00004 -0.00012 -0.00007 -3.13173 D73 -3.07471 -0.00000 0.00003 -0.00007 -0.00004 -3.07475 D74 0.01402 -0.00000 0.00002 -0.00006 -0.00003 0.01398 D75 0.01011 0.00000 0.00003 0.00011 0.00014 0.01025 D76 3.13744 0.00000 0.00002 0.00007 0.00009 3.13753 D77 -3.11523 0.00000 -0.00001 0.00002 0.00001 -3.11522 D78 0.01210 -0.00000 -0.00001 -0.00002 -0.00003 0.01206 D79 -3.02416 -0.00000 -0.00008 -0.00005 -0.00013 -3.02429 D80 0.11646 -0.00000 -0.00008 -0.00005 -0.00012 0.11634 D81 0.13236 0.00000 -0.00007 -0.00001 -0.00008 0.13228 D82 -3.01020 0.00000 -0.00007 -0.00001 -0.00008 -3.01027 D83 -3.13670 0.00000 -0.00000 0.00000 -0.00000 -3.13670 D84 0.01641 0.00000 -0.00001 0.00000 -0.00001 0.01639 D85 0.00585 -0.00000 -0.00001 -0.00000 -0.00001 0.00584 D86 -3.12423 -0.00000 -0.00001 -0.00000 -0.00002 -3.12424 D87 3.13704 -0.00000 0.00000 -0.00000 0.00000 3.13704 D88 -0.00392 -0.00000 0.00000 -0.00000 0.00000 -0.00391 D89 -0.00549 0.00000 0.00001 -0.00000 0.00001 -0.00548 D90 3.13674 0.00000 0.00000 0.00000 0.00001 3.13675 D91 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D92 -3.13965 -0.00000 -0.00000 -0.00000 -0.00000 -3.13965 D93 3.12826 0.00000 0.00001 0.00000 0.00001 3.12828 D94 -0.00936 -0.00000 0.00001 0.00000 0.00001 -0.00935 D95 -0.00224 -0.00000 -0.00000 0.00000 0.00000 -0.00224 D96 3.14139 -0.00000 -0.00000 0.00000 -0.00000 3.14139 D97 3.13541 0.00000 0.00000 0.00000 0.00001 3.13541 D98 -0.00414 -0.00000 -0.00000 0.00000 0.00000 -0.00414 D99 0.00260 0.00000 0.00000 -0.00000 -0.00000 0.00260 D100 -3.13989 0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D101 -3.14104 0.00000 0.00000 -0.00000 0.00000 -3.14104 D102 -0.00034 0.00000 0.00000 -0.00000 0.00000 -0.00034 D103 0.00131 -0.00000 -0.00000 0.00000 -0.00000 0.00131 D104 -3.14093 -0.00000 -0.00000 -0.00000 -0.00000 -3.14093 D105 -3.13938 0.00000 -0.00000 0.00000 -0.00000 -3.13938 D106 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000649 0.000006 NO RMS Displacement 0.000126 0.000004 NO Predicted change in Energy=-1.122777D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.208086 5.309818 7.774262 2 9 0 -0.100261 7.436040 1.226700 3 9 0 2.962056 10.161386 4.845320 4 8 0 2.660746 5.908997 5.050491 5 1 0 1.706715 5.742388 5.046810 6 7 0 4.936019 6.140629 1.563417 7 7 0 4.867125 8.182366 2.562269 8 7 0 4.705240 7.188499 3.481799 9 7 0 1.855415 7.698298 8.789252 10 7 0 -0.101853 9.184320 16.008838 11 6 0 5.004919 7.499335 1.436830 12 6 0 4.737884 5.983916 2.859546 13 6 0 4.390294 7.502638 4.856074 14 6 0 2.875546 7.312976 5.158184 15 6 0 2.032401 8.105172 4.090334 16 6 0 1.286001 7.410448 3.131106 17 6 0 0.620414 8.120951 2.137727 18 6 0 0.623373 9.522930 2.108702 19 6 0 1.399183 10.161438 3.046031 20 6 0 2.110544 9.498363 4.003172 21 6 0 2.509716 7.827959 6.496573 22 6 0 2.180845 7.102572 7.632520 23 6 0 1.777595 5.473979 9.422000 24 6 0 1.639476 6.815296 9.787981 25 6 0 1.272044 7.303368 11.130882 26 6 0 1.173611 6.436053 12.231786 27 6 0 0.820623 6.915200 13.486281 28 6 0 0.559405 8.283964 13.665260 29 6 0 0.660196 9.160198 12.571469 30 6 0 1.013392 8.671808 11.320813 31 6 0 0.194624 8.781920 14.958395 32 1 0 5.166654 7.996541 0.490702 33 1 0 4.606732 5.053333 3.391056 34 1 0 1.267916 6.329253 3.092700 35 1 0 -0.023004 10.040742 1.403677 36 1 0 2.495949 8.903784 6.621757 37 1 0 1.632039 4.600520 10.041245 38 1 0 1.383026 5.377650 12.119425 39 1 0 0.748548 6.239541 14.331460 40 1 0 0.460011 10.217028 12.710387 41 1 0 1.093595 9.341873 10.473094 42 1 0 4.672568 8.538747 5.029134 43 1 0 4.949589 6.843761 5.525535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.260844 0.000000 3 F 5.717070 5.468062 0.000000 4 O 2.825393 4.957459 4.267985 0.000000 5 H 2.806686 4.552676 4.598263 0.968477 0.000000 6 N 6.834213 5.211102 5.552829 4.170157 4.766658 7 N 6.518197 5.197659 3.571852 4.028345 4.702619 8 N 5.309469 5.314093 3.706202 2.877130 3.678539 9 N 2.619049 7.815730 4.779756 4.222380 4.225348 10 N 9.389132 14.885163 11.617501 11.766267 11.631159 11 C 7.264937 5.109894 4.783054 4.591608 5.195860 12 C 5.568548 5.308719 4.954606 3.019993 3.745724 13 C 4.252801 5.774242 3.018099 2.359836 3.215036 14 C 3.361846 4.932255 2.866847 1.424392 1.960948 15 C 4.627763 3.632682 2.379555 2.477883 2.569759 16 C 5.178975 2.355661 3.649020 2.797913 2.574751 17 C 6.495668 1.348498 4.120402 4.188065 3.911569 18 C 7.236035 2.378378 3.655973 5.085816 4.909032 19 C 6.822662 3.603621 2.383277 4.867510 4.860626 20 C 5.636892 4.104830 1.368899 3.779305 3.919133 21 C 2.839807 5.893823 2.894155 2.407567 2.663875 22 C 1.798555 6.808022 4.211308 2.884753 2.959864 23 C 1.710939 8.633595 6.657382 4.480992 4.383989 24 C 2.577760 8.758284 6.113546 4.930333 4.861518 25 C 4.014638 9.999682 7.108636 6.390925 6.296152 26 C 4.712543 11.123608 8.463837 7.352575 7.238042 27 C 6.093395 12.305147 9.475742 8.692586 8.566524 28 C 6.802025 12.484867 9.332137 9.179888 9.058344 29 C 6.343074 11.500208 8.123689 8.434312 8.330493 30 C 5.030735 10.230271 6.924460 7.047257 6.958830 31 C 8.229295 13.800645 10.575250 10.606697 10.476865 32 H 8.307939 5.347546 5.339429 5.606165 6.149024 33 H 5.003178 5.702412 5.559860 2.696803 3.409753 34 H 4.882642 2.564925 4.541699 2.439167 2.086983 35 H 8.242801 2.611850 4.557416 6.129689 5.894081 36 H 3.785199 6.164513 2.225881 3.385969 3.619085 37 H 2.444206 9.420044 7.725918 5.260986 5.123848 38 H 4.423321 11.184300 8.848168 7.203105 7.089408 39 H 6.781702 13.186616 10.500826 9.481675 9.347191 40 H 7.176476 11.828900 8.253643 9.059601 8.961422 41 H 4.978278 9.515950 5.986200 6.606453 6.540395 42 H 4.902590 6.201158 2.364867 3.311113 4.076300 43 H 3.863366 6.658209 3.926782 2.517588 3.458096 6 7 8 9 10 6 N 0.000000 7 N 2.274015 0.000000 8 N 2.198063 1.363640 0.000000 9 N 8.008068 6.933977 6.045698 0.000000 10 N 15.598538 14.370277 13.565329 7.626373 0.000000 11 C 1.366328 1.323682 2.090054 8.001067 15.532601 12 C 1.320518 2.222219 1.356202 6.812426 14.372526 13 C 3.604785 2.439454 1.444474 4.683352 12.140493 14 C 4.306077 3.385410 2.484661 3.791279 11.406293 15 C 4.321544 3.221273 2.890445 4.719820 12.156081 16 C 4.170459 3.707274 3.444335 5.694006 13.073206 17 C 4.782882 4.268320 4.400204 6.778396 13.930546 18 C 5.507832 4.473507 4.898632 7.033986 13.923159 19 C 5.556461 4.022110 4.467468 6.265764 13.085955 20 C 5.020966 3.377394 3.512798 5.119755 12.211852 21 C 5.750657 4.600188 3.783926 2.387739 9.957067 22 C 6.734265 5.838621 4.858851 1.341203 8.927882 23 C 8.495728 7.996028 6.840809 2.313875 7.790082 24 C 8.886272 8.031035 7.021832 1.350474 6.880665 25 C 10.310823 9.333722 8.385017 2.445306 5.405554 26 C 11.316232 10.497200 9.465773 3.729498 4.842096 27 C 12.636896 11.718103 10.735670 4.872999 3.516128 28 C 13.046196 11.909793 11.049473 5.079182 2.596201 29 C 12.189244 10.901306 10.142587 4.227394 3.520910 30 C 10.816684 9.581383 8.790909 2.839986 4.846031 31 C 14.452775 13.261059 12.433701 6.480030 1.163294 32 H 2.155996 2.101342 3.132490 8.939753 16.431083 33 H 2.151954 3.247390 2.139363 6.611060 14.087024 34 H 3.978602 4.082853 3.564393 5.888136 13.298657 35 H 6.310968 5.358101 5.900014 7.972592 14.630461 36 H 6.259055 4.756296 4.205057 2.561546 9.743950 37 H 9.228314 8.901150 7.692108 3.348673 7.722031 38 H 11.164014 10.551996 9.429999 4.086393 5.641199 39 H 13.437546 12.619473 11.587540 5.836882 3.494065 40 H 12.684898 11.249302 10.600038 4.864818 3.501707 41 H 10.217365 8.841105 8.158383 2.473264 5.665543 42 H 4.222745 2.500057 2.053895 4.772965 11.990236 43 H 4.024047 3.252631 2.086961 4.577772 11.869916 11 12 13 14 15 11 C 0.000000 12 C 2.095691 0.000000 13 C 3.474047 2.532480 0.000000 14 C 4.291554 3.243214 1.556183 0.000000 15 C 4.030383 3.651603 2.551287 1.574412 0.000000 16 C 4.087643 3.744895 3.552556 2.577829 1.399954 17 C 4.483475 4.694838 4.688680 3.855075 2.409695 18 C 4.872812 5.478831 5.081272 4.388111 2.814651 19 C 4.762105 5.351017 4.392291 3.841168 2.391603 20 C 4.354266 4.534549 3.147638 2.587508 1.398101 21 C 5.651109 4.646848 2.516674 1.479975 2.468737 22 C 6.820512 5.529116 3.570766 2.578607 3.684334 23 C 8.847634 7.217282 5.638203 4.771533 5.951030 24 C 9.029720 7.635087 5.688862 4.817736 5.855028 25 C 10.389774 9.064657 7.009737 6.184209 7.126735 26 C 11.503937 10.037298 8.117006 7.328126 8.355041 27 C 12.768666 11.363966 9.357784 8.587091 9.548207 28 C 13.035058 11.811577 9.637839 8.870043 9.689214 29 C 12.067115 11.001716 8.728600 7.954671 8.655961 30 C 10.723810 9.627546 7.386696 6.579668 7.323884 31 C 14.408910 13.223169 11.013497 10.265928 11.043105 32 H 1.080985 3.137821 4.461294 5.244218 4.774170 33 H 3.156022 1.079671 2.862205 3.350482 4.053380 34 H 4.251610 3.494896 3.773005 2.796142 2.175683 35 H 5.633814 6.422106 6.151278 5.471620 3.897338 36 H 5.928817 5.263661 2.944383 2.194723 2.694580 37 H 9.685835 7.945870 6.551050 5.722588 6.917818 38 H 11.477696 9.867522 8.143434 7.377803 8.504550 39 H 13.637275 12.148455 10.229403 9.477625 10.488542 40 H 12.455326 11.543765 9.192676 8.444176 9.013194 41 H 10.017359 9.084208 6.767713 5.961547 6.568897 42 H 3.754396 3.352393 1.087728 2.179096 2.835457 43 H 4.141298 2.809208 1.093209 2.157953 3.487254 16 17 18 19 20 16 C 0.000000 17 C 1.390907 0.000000 18 C 2.438640 1.402282 0.000000 19 C 2.754631 2.365392 1.374103 0.000000 20 C 2.408269 2.756381 2.408588 1.364486 0.000000 21 C 3.605297 4.759711 5.068001 4.310992 3.027646 22 C 4.599810 5.802136 6.228676 5.568082 4.349359 23 C 6.600524 7.836208 8.438634 7.922654 6.757974 24 C 6.692767 7.827490 8.205795 7.530491 6.394120 25 C 8.000505 9.053723 9.313805 8.576103 7.505021 26 C 9.153385 10.248655 10.597566 9.915013 8.829817 27 C 10.377451 11.414184 11.674265 10.948590 9.912920 28 C 10.595251 11.528846 11.622957 10.816568 9.860868 29 C 9.621523 10.485446 10.469117 9.606381 8.696756 30 C 8.290756 9.207982 9.259562 8.416641 7.445455 31 C 11.956454 12.844754 12.878180 12.052322 11.144548 32 H 4.730191 4.836989 5.058576 5.040865 4.892108 33 H 4.080542 5.183806 6.122816 6.041535 5.134582 34 H 1.082028 2.131060 3.403419 3.834716 3.403269 35 H 3.408218 2.153698 1.087655 2.175893 3.406402 36 H 3.984805 4.923107 4.925195 3.945935 2.712756 37 H 7.467627 8.711051 9.390035 8.939298 7.789490 38 H 9.215832 10.379864 10.861629 10.257260 9.131436 39 H 11.274210 12.338689 12.656703 11.965179 10.915516 40 H 10.016076 10.779629 10.625638 9.710042 8.891363 41 H 7.594222 8.437588 8.379555 7.478392 6.551226 42 H 4.042822 4.995472 5.088568 4.157027 2.921888 43 H 4.413196 5.643599 6.129342 5.455300 4.174287 21 22 23 24 25 21 C 0.000000 22 C 1.387342 0.000000 23 C 3.825617 2.452991 0.000000 24 C 3.551925 2.240898 1.397194 0.000000 25 C 4.825334 3.620052 2.553923 1.475331 0.000000 26 C 6.051053 4.755210 3.030723 2.516553 1.404961 27 C 7.248599 6.012640 4.417159 3.789185 2.429477 28 C 7.443233 6.357571 5.233092 4.284486 2.809358 29 C 6.488447 5.562321 4.975534 3.768999 2.428470 30 C 5.120972 4.174800 3.796789 2.487607 1.405561 31 C 8.824518 7.773914 6.640779 5.717376 4.242264 32 H 6.569492 7.792290 9.880137 10.013777 11.351736 33 H 4.662645 5.298521 6.674822 7.268410 8.722827 34 H 3.921038 4.694829 6.407129 6.723175 8.096993 35 H 6.103169 7.231063 9.401648 9.135858 10.187683 36 H 1.083172 2.089330 4.485639 3.888484 4.938774 37 H 4.873538 3.516164 1.080547 2.229223 2.936375 38 H 6.236177 4.872801 2.727832 2.751041 2.167470 39 H 8.185978 6.904499 5.074231 4.665667 3.413133 40 H 6.965661 6.200471 5.919968 4.637173 3.412279 41 H 4.484423 3.776962 4.066111 2.674127 2.149426 42 H 2.708602 3.879291 6.088591 5.900556 7.093734 43 H 2.804378 3.488884 5.207714 5.396861 6.719784 26 27 28 29 30 26 C 0.000000 27 C 1.388503 0.000000 28 C 2.418030 1.404914 0.000000 29 C 2.792838 2.429534 1.405106 0.000000 30 C 2.419534 2.795011 2.419289 1.388313 0.000000 31 C 3.727721 2.458381 1.432908 2.461152 3.730216 32 H 12.499303 13.745630 13.959882 12.946319 11.618815 33 H 9.584193 10.941424 11.505525 10.803771 9.427964 34 H 9.140197 10.419690 10.775059 9.911137 8.558866 35 H 11.474913 12.508799 12.400479 11.223266 10.064674 36 H 6.269825 7.340496 7.331120 6.231758 4.932841 37 H 2.894445 4.228997 5.277479 5.304449 4.312239 38 H 1.084757 2.132757 3.393320 3.877435 3.409676 39 H 2.151262 1.084452 2.158532 3.411101 3.879441 40 H 3.877377 3.410882 2.158332 1.084556 2.150547 41 H 3.397527 3.878473 3.405062 2.150353 1.083534 42 H 8.279023 9.433808 9.568996 8.565754 7.279594 43 H 7.707013 8.968107 9.359648 8.567961 7.240210 31 32 33 34 35 31 C 0.000000 32 H 15.318356 0.000000 33 H 12.929517 4.169896 0.000000 34 H 12.163974 4.974977 3.586737 0.000000 35 H 13.614785 5.651976 7.089314 4.277198 0.000000 36 H 8.649306 6.748747 5.451496 4.537678 5.904757 37 H 6.612764 10.734958 7.299236 7.169615 10.341313 38 H 4.589238 12.506064 9.310311 9.077476 11.770667 39 H 2.676485 14.634661 11.661266 11.251112 13.497111 40 H 2.680206 13.281707 11.432803 10.405163 11.318395 41 H 4.608646 10.864984 8.993830 7.973486 9.164581 42 H 10.895015 4.597333 3.851720 4.497032 6.119504 43 H 10.739879 5.169676 2.806988 4.442760 7.206738 36 37 38 39 40 36 H 0.000000 37 H 5.563931 0.000000 38 H 6.625450 2.232661 0.000000 39 H 8.342130 4.676847 2.457340 0.000000 40 H 6.552944 6.327965 4.961933 4.304826 0.000000 41 H 4.122053 4.791330 4.302237 4.962913 2.484513 42 H 2.721648 7.062273 8.431243 10.354591 8.919861 43 H 3.386110 6.035719 7.638668 9.775385 9.119065 41 42 43 41 H 0.000000 42 H 6.564355 0.000000 43 H 6.751859 1.787773 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): 0.3319661 0.0572779 0.0543295 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 2799.1036176342 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2799.0552896478 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27449.chk" B after Tr= 0.000240 -0.000131 0.000079 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. SCF Done: E(RB3LYP) = -1754.77273047 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006689 0.000000396 0.000000145 2 9 -0.000000733 -0.000000792 -0.000000665 3 9 -0.000002701 -0.000002276 0.000000390 4 8 -0.000001338 -0.000003214 0.000003057 5 1 0.000001063 -0.000001530 -0.000001442 6 7 -0.000013955 -0.000000816 -0.000007997 7 7 -0.000009905 0.000002558 -0.000000314 8 7 -0.000002114 -0.000006708 -0.000006012 9 7 -0.000003522 0.000000562 0.000006825 10 7 -0.000000208 0.000000570 -0.000000134 11 6 0.000016928 0.000000602 0.000005197 12 6 0.000009347 0.000002866 0.000004109 13 6 0.000009934 0.000003713 0.000004403 14 6 -0.000005245 0.000007045 -0.000009319 15 6 0.000004224 -0.000007711 0.000009825 16 6 -0.000000726 0.000002074 -0.000001300 17 6 0.000001849 -0.000002118 0.000001529 18 6 0.000000202 0.000002693 0.000001267 19 6 0.000000153 -0.000000589 -0.000000105 20 6 0.000000152 0.000003931 -0.000002257 21 6 -0.000004525 0.000001014 0.000008100 22 6 0.000008383 -0.000002800 -0.000008469 23 6 0.000006814 -0.000002100 0.000000800 24 6 -0.000003285 0.000004188 -0.000003327 25 6 -0.000000206 -0.000000500 0.000000138 26 6 0.000000240 0.000000261 -0.000000408 27 6 0.000000107 -0.000000642 0.000000373 28 6 0.000000138 0.000000734 -0.000001446 29 6 -0.000000180 0.000000290 0.000000507 30 6 -0.000000033 -0.000000118 -0.000000013 31 6 -0.000000200 -0.000001118 0.000000873 32 1 -0.000000719 -0.000000651 -0.000000304 33 1 -0.000000790 0.000001637 0.000002184 34 1 -0.000001047 -0.000000687 -0.000000692 35 1 -0.000000274 -0.000001218 -0.000000468 36 1 -0.000000276 0.000000394 -0.000002546 37 1 0.000000423 0.000000035 0.000000751 38 1 0.000000420 -0.000000158 0.000000098 39 1 0.000000107 0.000000203 0.000000141 40 1 -0.000000273 -0.000000097 -0.000000044 41 1 -0.000000199 -0.000000207 -0.000000167 42 1 -0.000000544 0.000000097 -0.000001674 43 1 -0.000000797 0.000000188 -0.000001609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016928 RMS 0.000003837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008915 RMS 0.000001831 Search for a local minimum. Step number 20 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -6.34D-09 DEPred=-1.12D-08 R= 5.64D-01 Trust test= 5.64D-01 RLast= 8.02D-04 DXMaxT set to 7.11D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 -1 -1 0 0 Eigenvalues --- 0.00055 0.00303 0.00526 0.00703 0.01014 Eigenvalues --- 0.01035 0.01284 0.01463 0.01532 0.01730 Eigenvalues --- 0.01757 0.01764 0.01943 0.01978 0.02009 Eigenvalues --- 0.02018 0.02083 0.02089 0.02115 0.02126 Eigenvalues --- 0.02130 0.02149 0.02158 0.02165 0.02188 Eigenvalues --- 0.02199 0.02239 0.02265 0.02382 0.02403 Eigenvalues --- 0.02465 0.03290 0.03738 0.04055 0.05057 Eigenvalues --- 0.05421 0.05662 0.06562 0.07196 0.07615 Eigenvalues --- 0.07816 0.08517 0.09198 0.12850 0.15411 Eigenvalues --- 0.15909 0.15957 0.15987 0.15998 0.16000 Eigenvalues --- 0.16002 0.16008 0.16067 0.16077 0.16241 Eigenvalues --- 0.17121 0.20538 0.21304 0.22044 0.22962 Eigenvalues --- 0.23283 0.23404 0.23516 0.23789 0.23979 Eigenvalues --- 0.24278 0.24533 0.24662 0.24925 0.24946 Eigenvalues --- 0.24969 0.24997 0.25014 0.25533 0.25869 Eigenvalues --- 0.26225 0.28395 0.31331 0.32000 0.33859 Eigenvalues --- 0.34381 0.35002 0.35024 0.35062 0.35346 Eigenvalues --- 0.35383 0.35396 0.35451 0.35537 0.35790 Eigenvalues --- 0.35832 0.35909 0.36074 0.38849 0.39476 Eigenvalues --- 0.40411 0.40660 0.41150 0.41869 0.42498 Eigenvalues --- 0.43853 0.44180 0.44427 0.44768 0.44805 Eigenvalues --- 0.45708 0.45743 0.46093 0.46359 0.47602 Eigenvalues --- 0.49096 0.49783 0.50049 0.51142 0.51685 Eigenvalues --- 0.53174 0.53271 0.54178 0.55272 0.55416 Eigenvalues --- 0.56963 0.61403 1.25602 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-3.87379018D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.92823 0.15669 -0.20851 0.12359 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00013159 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 3.39878 0.00000 0.00000 -0.00000 -0.00000 3.39877 R2 3.23321 -0.00000 -0.00000 -0.00000 -0.00000 3.23320 R3 2.54829 0.00000 0.00000 0.00000 0.00000 2.54829 R4 2.58684 -0.00000 0.00000 -0.00000 -0.00000 2.58684 R5 1.83016 -0.00000 -0.00000 -0.00000 -0.00000 1.83015 R6 2.69171 0.00000 0.00000 0.00001 0.00001 2.69172 R7 2.58199 0.00000 -0.00000 0.00001 0.00001 2.58199 R8 2.49542 0.00000 0.00000 -0.00000 0.00000 2.49542 R9 2.57691 -0.00000 -0.00000 0.00001 0.00001 2.57691 R10 2.50140 0.00000 0.00000 -0.00001 -0.00000 2.50139 R11 2.56285 -0.00000 -0.00000 -0.00001 -0.00001 2.56284 R12 2.72966 0.00000 0.00000 0.00001 0.00001 2.72967 R13 2.53451 0.00001 0.00000 0.00001 0.00001 2.53452 R14 2.55203 -0.00000 -0.00000 -0.00000 -0.00001 2.55202 R15 2.19831 0.00000 -0.00000 -0.00000 -0.00000 2.19831 R16 2.04277 -0.00000 0.00000 -0.00000 -0.00000 2.04276 R17 2.04028 -0.00000 -0.00000 -0.00000 -0.00000 2.04028 R18 2.94076 0.00001 0.00001 0.00002 0.00002 2.94078 R19 2.05551 -0.00000 -0.00000 -0.00000 -0.00000 2.05551 R20 2.06587 -0.00000 -0.00000 -0.00000 -0.00000 2.06586 R21 2.97521 -0.00001 -0.00001 -0.00005 -0.00005 2.97515 R22 2.79675 0.00000 0.00000 0.00001 0.00002 2.79676 R23 2.64553 0.00000 0.00000 0.00000 0.00000 2.64553 R24 2.64203 0.00000 0.00000 0.00000 0.00001 2.64203 R25 2.62843 -0.00000 -0.00000 -0.00000 -0.00000 2.62843 R26 2.04474 0.00000 -0.00000 0.00000 0.00000 2.04474 R27 2.64993 0.00000 -0.00000 0.00000 0.00000 2.64993 R28 2.59668 -0.00000 0.00000 -0.00000 -0.00000 2.59668 R29 2.05537 -0.00000 -0.00000 -0.00000 -0.00000 2.05537 R30 2.57850 -0.00000 0.00000 -0.00000 -0.00000 2.57850 R31 2.62170 -0.00000 -0.00000 -0.00001 -0.00001 2.62168 R32 2.04690 0.00000 -0.00000 -0.00000 -0.00000 2.04690 R33 2.64031 0.00000 0.00000 0.00000 0.00001 2.64032 R34 2.04194 0.00000 -0.00000 0.00000 0.00000 2.04194 R35 2.78797 -0.00000 0.00000 -0.00000 -0.00000 2.78797 R36 2.65499 -0.00000 0.00000 -0.00000 -0.00000 2.65499 R37 2.65613 -0.00000 0.00000 -0.00000 -0.00000 2.65613 R38 2.62389 0.00000 0.00000 -0.00000 -0.00000 2.62389 R39 2.04989 0.00000 -0.00000 -0.00000 -0.00000 2.04989 R40 2.65490 0.00000 -0.00000 0.00000 0.00000 2.65490 R41 2.04932 -0.00000 -0.00000 -0.00000 -0.00000 2.04932 R42 2.65527 -0.00000 -0.00000 -0.00000 -0.00000 2.65526 R43 2.70780 0.00000 0.00000 0.00000 0.00000 2.70781 R44 2.62353 0.00000 0.00000 0.00000 0.00000 2.62353 R45 2.04951 -0.00000 -0.00000 -0.00000 -0.00000 2.04951 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 A1 1.54724 0.00000 -0.00000 0.00000 0.00000 1.54724 A2 1.89484 0.00000 -0.00001 0.00003 0.00002 1.89486 A3 1.78904 -0.00000 0.00000 -0.00002 -0.00002 1.78902 A4 1.78197 -0.00000 0.00001 -0.00002 -0.00001 1.78195 A5 1.91251 0.00000 -0.00000 0.00001 0.00001 1.91252 A6 2.10474 -0.00000 0.00001 -0.00001 -0.00001 2.10473 A7 2.25872 -0.00000 -0.00000 0.00001 0.00001 2.25873 A8 1.96731 -0.00000 0.00000 -0.00000 -0.00000 1.96730 A9 2.01430 0.00000 -0.00001 0.00002 0.00002 2.01432 A10 2.14841 -0.00000 0.00000 -0.00002 -0.00002 2.14839 A11 2.12046 0.00000 0.00000 -0.00000 0.00000 2.12046 A12 1.92682 0.00000 -0.00000 0.00001 0.00001 1.92683 A13 2.21894 0.00000 0.00001 0.00001 0.00001 2.21896 A14 2.13739 -0.00000 -0.00000 -0.00002 -0.00002 2.13737 A15 1.95026 -0.00000 -0.00000 -0.00002 -0.00002 1.95024 A16 1.87753 0.00000 0.00000 -0.00001 -0.00001 1.87752 A17 1.91771 0.00000 0.00000 -0.00001 -0.00000 1.91771 A18 1.91538 0.00000 -0.00000 0.00002 0.00002 1.91539 A19 1.88141 0.00000 -0.00000 0.00001 0.00001 1.88142 A20 1.92186 0.00000 0.00001 0.00000 0.00001 1.92187 A21 1.82579 -0.00000 -0.00002 0.00002 0.00000 1.82579 A22 1.94327 0.00000 0.00001 -0.00000 0.00001 1.94328 A23 1.95420 -0.00000 -0.00001 -0.00001 -0.00002 1.95418 A24 1.90527 -0.00000 -0.00000 -0.00000 -0.00000 1.90527 A25 1.95386 0.00000 0.00000 0.00001 0.00001 1.95386 A26 1.88168 -0.00000 0.00002 -0.00001 0.00001 1.88169 A27 2.09504 0.00001 0.00000 0.00001 0.00001 2.09505 A28 2.11035 -0.00000 -0.00000 -0.00000 -0.00001 2.11035 A29 2.07326 -0.00000 -0.00000 -0.00001 -0.00001 2.07325 A30 2.08403 -0.00000 0.00000 -0.00000 0.00000 2.08403 A31 2.12833 0.00000 0.00000 0.00000 0.00000 2.12833 A32 2.06812 -0.00000 -0.00000 -0.00000 -0.00000 2.06812 A33 2.07007 -0.00000 0.00000 -0.00000 -0.00000 2.07007 A34 2.08856 -0.00000 -0.00000 -0.00000 -0.00000 2.08856 A35 2.12290 0.00000 0.00000 0.00000 0.00001 2.12291 A36 2.03940 0.00000 -0.00000 -0.00000 -0.00000 2.03940 A37 2.08076 -0.00000 -0.00000 -0.00000 -0.00000 2.08075 A38 2.16093 0.00000 0.00000 0.00000 0.00000 2.16094 A39 2.14961 -0.00000 -0.00000 -0.00000 -0.00000 2.14961 A40 2.07038 -0.00000 -0.00000 -0.00001 -0.00001 2.07037 A41 2.11820 0.00000 -0.00000 0.00000 -0.00000 2.11820 A42 2.09305 0.00000 0.00000 0.00001 0.00001 2.09306 A43 2.23587 -0.00000 -0.00001 -0.00001 -0.00002 2.23585 A44 2.04122 -0.00000 0.00000 -0.00001 -0.00001 2.04121 A45 2.00609 0.00000 0.00000 0.00002 0.00002 2.00611 A46 1.95891 -0.00000 -0.00000 -0.00000 -0.00000 1.95891 A47 2.19212 0.00000 -0.00000 0.00001 0.00001 2.19213 A48 2.13111 -0.00000 0.00000 -0.00000 -0.00000 2.13111 A49 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.10395 0.00000 0.00000 -0.00000 0.00000 2.10395 A51 2.23013 -0.00000 -0.00000 0.00000 -0.00000 2.23013 A52 2.00223 0.00000 -0.00000 0.00000 0.00000 2.00223 A53 2.09056 0.00000 0.00000 0.00000 0.00000 2.09056 A54 2.19031 -0.00000 -0.00000 -0.00001 -0.00001 2.19030 A55 2.12524 -0.00000 0.00000 -0.00000 -0.00000 2.12524 A56 2.08393 0.00000 -0.00000 0.00000 0.00000 2.08393 A57 2.07401 0.00000 -0.00000 0.00000 0.00000 2.07401 A58 2.10917 -0.00000 0.00000 -0.00000 -0.00000 2.10917 A59 2.10323 0.00000 0.00000 -0.00000 0.00000 2.10324 A60 2.07072 -0.00000 -0.00000 0.00000 -0.00000 2.07072 A61 2.09274 -0.00000 0.00000 -0.00000 -0.00000 2.09274 A62 2.10138 0.00000 0.00000 0.00000 0.00000 2.10138 A63 2.08905 -0.00000 -0.00000 -0.00000 -0.00000 2.08905 A64 2.08869 0.00000 0.00000 0.00000 0.00000 2.08870 A65 2.09540 -0.00000 -0.00000 -0.00000 -0.00000 2.09540 A66 2.09908 0.00000 0.00000 -0.00000 -0.00000 2.09908 A67 2.09454 -0.00000 -0.00000 -0.00000 -0.00000 2.09454 A68 2.08830 0.00000 -0.00000 0.00000 0.00000 2.08831 A69 2.10034 0.00000 0.00000 0.00000 0.00000 2.10034 A70 2.10719 0.00000 0.00000 -0.00000 -0.00000 2.10719 A71 2.07457 -0.00000 -0.00000 0.00000 -0.00000 2.07457 A72 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A73 3.13993 0.00000 0.00000 0.00001 0.00001 3.13995 A74 3.14108 0.00000 -0.00006 0.00012 0.00006 3.14113 D1 -0.00478 -0.00000 -0.00003 -0.00008 -0.00010 -0.00488 D2 3.08844 -0.00000 -0.00003 -0.00002 -0.00005 3.08840 D3 -0.00292 0.00000 0.00003 0.00007 0.00010 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-0.00000 0.00003 0.00006 0.00009 -2.44012 D23 -1.24314 0.00000 -0.00001 0.00005 0.00003 -1.24311 D24 2.93663 0.00000 -0.00001 0.00004 0.00003 2.93666 D25 0.84443 -0.00000 -0.00002 0.00004 0.00002 0.84445 D26 0.01146 0.00000 0.00002 0.00006 0.00008 0.01154 D27 -3.08370 0.00000 0.00002 0.00001 0.00002 -3.08368 D28 -0.01410 0.00000 0.00000 -0.00000 0.00000 -0.01410 D29 3.14091 -0.00000 -0.00001 -0.00002 -0.00003 3.14089 D30 1.17463 0.00000 -0.00001 -0.00001 -0.00002 1.17461 D31 -0.90681 -0.00000 -0.00001 -0.00002 -0.00003 -0.90684 D32 -2.98878 0.00000 -0.00003 -0.00001 -0.00004 -2.98882 D33 -3.02739 -0.00000 -0.00001 -0.00002 -0.00003 -3.02743 D34 1.17436 -0.00000 -0.00001 -0.00003 -0.00004 1.17431 D35 -0.90761 -0.00000 -0.00003 -0.00002 -0.00005 -0.90767 D36 -0.93421 0.00000 -0.00001 0.00000 -0.00001 -0.93421 D37 -3.01564 -0.00000 -0.00001 -0.00001 -0.00002 -3.01566 D38 1.18557 0.00000 -0.00003 0.00000 -0.00003 1.18555 D39 -0.08395 -0.00000 -0.00003 0.00001 -0.00002 -0.08398 D40 -3.12212 -0.00000 -0.00002 0.00002 -0.00000 -3.12212 D41 1.92302 -0.00000 -0.00005 0.00003 -0.00002 1.92300 D42 -1.11515 -0.00000 -0.00003 0.00004 0.00001 -1.11514 D43 -2.23398 0.00000 -0.00004 0.00003 -0.00001 -2.23398 D44 1.01104 0.00000 -0.00002 0.00004 0.00001 1.01105 D45 0.16307 -0.00000 0.00004 0.00007 0.00010 0.16317 D46 -2.98272 -0.00000 0.00002 0.00006 0.00008 -2.98264 D47 -1.88097 0.00000 0.00006 0.00005 0.00011 -1.88086 D48 1.25643 0.00000 0.00004 0.00004 0.00008 1.25651 D49 2.30641 0.00000 0.00005 0.00005 0.00011 2.30652 D50 -0.83938 0.00000 0.00003 0.00005 0.00008 -0.83930 D51 -3.06451 0.00000 0.00001 0.00001 0.00003 -3.06449 D52 -0.00306 0.00000 0.00002 -0.00000 0.00002 -0.00304 D53 -0.02416 0.00000 -0.00001 0.00001 0.00000 -0.02415 D54 3.03729 0.00000 0.00001 -0.00001 -0.00000 3.03729 D55 0.02759 -0.00000 0.00000 -0.00007 -0.00007 0.02751 D56 3.11010 -0.00000 -0.00003 0.00002 -0.00001 3.11009 D57 -3.01185 -0.00000 0.00002 -0.00007 -0.00005 -3.01190 D58 0.07066 -0.00000 -0.00001 0.00002 0.00001 0.07067 D59 -3.13483 -0.00000 0.00001 -0.00001 -0.00000 -3.13484 D60 -0.05510 -0.00000 0.00002 -0.00002 -0.00000 -0.05511 D61 0.08414 0.00000 -0.00000 0.00001 0.00000 0.08414 D62 -3.11932 -0.00000 0.00001 -0.00000 0.00000 -3.11932 D63 -3.11871 -0.00000 0.00000 -0.00001 -0.00001 -3.11872 D64 0.08972 -0.00000 -0.00002 0.00000 -0.00001 0.08970 D65 0.08539 -0.00000 -0.00001 -0.00000 -0.00001 0.08538 D66 -2.98937 -0.00000 -0.00002 0.00001 -0.00001 -2.98938 D67 -0.03794 0.00000 -0.00001 0.00004 0.00002 -0.03792 D68 3.03345 0.00000 0.00000 0.00002 0.00003 3.03347 D69 3.04132 0.00000 -0.00001 0.00005 0.00004 3.04136 D70 -0.03954 0.00000 0.00002 -0.00005 -0.00002 -0.03956 D71 0.06272 -0.00000 -0.00003 -0.00006 -0.00009 0.06263 D72 -3.13173 0.00000 -0.00003 -0.00000 -0.00003 -3.13176 D73 -3.07475 -0.00000 -0.00001 -0.00005 -0.00006 -3.07481 D74 0.01398 0.00000 -0.00001 0.00001 -0.00000 0.01398 D75 0.01025 -0.00000 -0.00002 -0.00006 -0.00008 0.01016 D76 3.13753 -0.00000 -0.00001 -0.00004 -0.00005 3.13748 D77 -3.11522 -0.00000 -0.00000 0.00000 -0.00000 -3.11522 D78 0.01206 0.00000 0.00001 0.00002 0.00003 0.01209 D79 -3.02429 0.00000 0.00001 0.00001 0.00002 -3.02427 D80 0.11634 0.00000 0.00001 0.00001 0.00002 0.11636 D81 0.13228 -0.00000 -0.00000 -0.00001 -0.00001 0.13227 D82 -3.01027 -0.00000 -0.00000 -0.00001 -0.00001 -3.01029 D83 -3.13670 -0.00000 0.00000 -0.00000 -0.00000 -3.13671 D84 0.01639 -0.00000 0.00000 -0.00000 0.00000 0.01640 D85 0.00584 0.00000 0.00000 -0.00000 0.00000 0.00584 D86 -3.12424 0.00000 0.00000 0.00000 0.00000 -3.12424 D87 3.13704 0.00000 -0.00000 0.00000 0.00000 3.13705 D88 -0.00391 0.00000 -0.00000 0.00000 0.00000 -0.00391 D89 -0.00548 -0.00000 -0.00000 0.00000 -0.00000 -0.00548 D90 3.13675 -0.00000 -0.00000 -0.00000 -0.00000 3.13675 D91 -0.00202 -0.00000 -0.00000 0.00000 -0.00000 -0.00202 D92 -3.13965 -0.00000 -0.00000 -0.00000 -0.00000 -3.13965 D93 3.12828 -0.00000 -0.00000 0.00000 -0.00000 3.12827 D94 -0.00935 -0.00000 -0.00000 -0.00000 -0.00000 -0.00936 D95 -0.00224 -0.00000 0.00000 -0.00000 -0.00000 -0.00225 D96 3.14139 0.00000 0.00000 -0.00001 -0.00000 3.14138 D97 3.13541 -0.00000 -0.00000 -0.00000 -0.00000 3.13541 D98 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00414 D99 0.00260 0.00000 -0.00000 0.00000 0.00000 0.00260 D100 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D101 -3.14104 0.00000 -0.00000 0.00001 0.00000 -3.14103 D102 -0.00034 0.00000 -0.00000 0.00000 0.00000 -0.00034 D103 0.00131 -0.00000 0.00000 -0.00000 -0.00000 0.00131 D104 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D105 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D106 0.00157 -0.00000 -0.00000 0.00000 0.00000 0.00157 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000507 0.000006 NO RMS Displacement 0.000132 0.000004 NO Predicted change in Energy=-3.536191D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.208044 5.309863 7.774236 2 9 0 -0.100139 7.436094 1.226537 3 9 0 2.961963 10.161411 4.845352 4 8 0 2.660633 5.909039 5.050503 5 1 0 1.706606 5.742423 5.046746 6 7 0 4.935982 6.140510 1.563516 7 7 0 4.867201 8.182296 2.562307 8 7 0 4.705181 7.188462 3.481853 9 7 0 1.855299 7.698330 8.789240 10 7 0 -0.101731 9.184246 16.008908 11 6 0 5.005078 7.499208 1.436914 12 6 0 4.737794 5.983861 2.859646 13 6 0 4.390213 7.502672 4.856111 14 6 0 2.875441 7.313026 5.158171 15 6 0 2.032361 8.105202 4.090297 16 6 0 1.286002 7.410490 3.131028 17 6 0 0.620494 8.121000 2.137604 18 6 0 0.623479 9.522979 2.108563 19 6 0 1.399235 10.161480 3.045941 20 6 0 2.110532 9.498394 4.003120 21 6 0 2.509558 7.828018 6.496552 22 6 0 2.180758 7.102616 7.632501 23 6 0 1.777704 5.474009 9.422014 24 6 0 1.639467 6.815320 9.787981 25 6 0 1.272056 7.303368 11.130895 26 6 0 1.173759 6.436051 12.231809 27 6 0 0.820787 6.915173 13.486318 28 6 0 0.559452 8.283915 13.665299 29 6 0 0.660109 9.160152 12.571499 30 6 0 1.013288 8.671786 11.320829 31 6 0 0.194684 8.781845 14.958449 32 1 0 5.166904 7.996365 0.490777 33 1 0 4.606493 5.053319 3.391189 34 1 0 1.267896 6.329294 3.092623 35 1 0 -0.022835 10.040794 1.403483 36 1 0 2.495719 8.903846 6.621704 37 1 0 1.632246 4.600544 10.041275 38 1 0 1.383269 5.377666 12.119446 39 1 0 0.748816 6.239515 14.331506 40 1 0 0.459834 10.216964 12.710421 41 1 0 1.093388 9.341851 10.473101 42 1 0 4.672496 8.538786 5.029120 43 1 0 4.949483 6.843816 5.525610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.260918 0.000000 3 F 5.717016 5.468056 0.000000 4 O 2.825344 4.957467 4.267968 0.000000 5 H 2.806733 4.552675 4.598253 0.968475 0.000000 6 N 6.834082 5.211009 5.552914 4.170117 4.766576 7 N 6.518143 5.197649 3.571992 4.028369 4.702635 8 N 5.309367 5.314026 3.706260 2.877110 3.678502 9 N 2.619053 7.815816 4.779721 4.222355 4.225392 10 N 9.389128 14.885380 11.617489 11.766234 11.631217 11 C 7.264867 5.109940 4.783210 4.591633 5.195874 12 C 5.568402 5.308637 4.954646 3.019942 3.745638 13 C 4.252731 5.774210 3.018097 2.359852 3.215053 14 C 3.361827 4.932238 2.866817 1.424399 1.960965 15 C 4.627763 3.632682 2.379551 2.477873 2.569753 16 C 5.179013 2.355659 3.649016 2.797919 2.574749 17 C 6.495725 1.348499 4.120394 4.188070 3.911570 18 C 7.236093 2.378378 3.655969 5.085821 4.909041 19 C 6.822693 3.603621 2.383275 4.867510 4.860634 20 C 5.636898 4.104822 1.368897 3.779298 3.919136 21 C 2.839805 5.893826 2.894106 2.407563 2.663902 22 C 1.798554 6.808089 4.211259 2.884721 2.959910 23 C 1.710938 8.633766 6.657330 4.480951 4.384070 24 C 2.577761 8.758420 6.113501 4.930296 4.861576 25 C 4.014635 9.999842 7.108603 6.390889 6.296209 26 C 4.712537 11.123800 8.463789 7.352530 7.238106 27 C 6.093389 12.305353 9.475705 8.692543 8.566586 28 C 6.802019 12.485058 9.332123 9.179853 9.058399 29 C 6.343072 11.500371 8.123694 8.434288 8.330542 30 C 5.030734 10.230414 6.924458 7.047233 6.958876 31 C 8.229289 13.800847 10.575243 10.606664 10.476920 32 H 8.307883 5.347616 5.339617 5.606196 6.149047 33 H 5.002946 5.702256 5.559827 2.696655 3.409557 34 H 4.882686 2.564918 4.541700 2.439186 2.086979 35 H 8.242877 2.611848 4.557414 6.129694 5.894092 36 H 3.785208 6.164463 2.225821 3.385961 3.619086 37 H 2.444206 9.420250 7.725866 5.260945 5.123937 38 H 4.423313 11.184502 8.848103 7.203052 7.089476 39 H 6.781695 13.186840 10.500781 9.481628 9.347258 40 H 7.176476 11.829049 8.253669 9.059585 8.961465 41 H 4.978279 9.516058 5.986219 6.606438 6.540431 42 H 4.902564 6.201098 2.364869 3.311136 4.076330 43 H 3.863265 6.658191 3.926757 2.517612 3.458125 6 7 8 9 10 6 N 0.000000 7 N 2.274028 0.000000 8 N 2.198066 1.363643 0.000000 9 N 8.008028 6.934009 6.045672 0.000000 10 N 15.598470 14.370292 13.565274 7.626370 0.000000 11 C 1.366333 1.323680 2.090043 8.001092 15.532607 12 C 1.320520 2.222222 1.356196 6.812361 14.372423 13 C 3.604793 2.439456 1.444478 4.683330 12.140434 14 C 4.306062 3.385446 2.484654 3.791281 11.406293 15 C 4.321534 3.221337 2.890430 4.719848 12.156150 16 C 4.170408 3.707306 3.444294 5.694060 13.073324 17 C 4.782819 4.268331 4.400148 6.778471 13.930728 18 C 5.507800 4.473532 4.898590 7.034072 13.923371 19 C 5.556471 4.022171 4.467453 6.265827 13.086115 20 C 5.020979 3.377467 3.512793 5.119797 12.211951 21 C 5.750658 4.600247 3.783940 2.387739 9.957063 22 C 6.734203 5.838626 4.858802 1.341210 8.927885 23 C 8.495584 7.995961 6.840686 2.313877 7.790078 24 C 8.886181 8.031018 7.021758 1.350471 6.880662 25 C 10.310739 9.333718 8.384950 2.445304 5.405553 26 C 11.316102 10.497150 9.465664 3.729494 4.842100 27 C 12.636778 11.718067 10.735573 4.872996 3.516133 28 C 13.046125 11.909806 11.049419 5.079181 2.596202 29 C 12.189218 10.901365 10.142575 4.227397 3.520903 30 C 10.816656 9.581438 8.790896 2.839989 4.846027 31 C 14.452709 13.261079 12.433652 6.480030 1.163294 32 H 2.155990 2.101339 3.132480 8.939801 16.431128 33 H 2.151961 3.247386 2.139345 6.610908 14.086829 34 H 3.978526 4.082873 3.564352 5.888187 13.298761 35 H 6.310919 5.358109 5.899962 7.972699 14.630733 36 H 6.259088 4.756392 4.205107 2.561566 9.743971 37 H 9.228140 8.901059 7.691961 3.348674 7.722023 38 H 11.163842 10.551902 9.429851 4.086387 5.641205 39 H 13.437401 12.619412 11.587420 5.836879 3.494073 40 H 12.684908 11.249399 10.600060 4.864823 3.501696 41 H 10.217379 8.841205 8.158412 2.473269 5.665537 42 H 4.222745 2.500033 2.053894 4.772994 11.990230 43 H 4.024055 3.252609 2.086961 4.577712 11.869790 11 12 13 14 15 11 C 0.000000 12 C 2.095683 0.000000 13 C 3.474044 2.532483 0.000000 14 C 4.291593 3.243185 1.556194 0.000000 15 C 4.030474 3.651569 2.551271 1.574383 0.000000 16 C 4.087717 3.744835 3.552540 2.577814 1.399955 17 C 4.483545 4.694770 4.688646 3.855053 2.409695 18 C 4.872902 5.478783 5.081235 4.388090 2.814660 19 C 4.762223 5.350998 4.392258 3.841145 2.391612 20 C 4.354373 4.534532 3.147610 2.587482 1.398105 21 C 5.651166 4.646830 2.516696 1.479983 2.468726 22 C 6.820511 5.529031 3.570725 2.578598 3.684346 23 C 8.847554 7.217115 5.638098 4.771516 5.951070 24 C 9.029694 7.634971 5.688796 4.817726 5.855063 25 C 10.389759 9.064546 7.009675 6.184203 7.126782 26 C 11.503873 10.037144 8.116907 7.328108 8.355087 27 C 12.768615 11.363822 9.357694 8.587079 9.548261 28 C 13.035059 11.811474 9.637783 8.870043 9.689276 29 C 12.067166 11.001656 8.728581 7.954685 8.656026 30 C 10.723857 9.627486 7.386679 6.579680 7.323941 31 C 14.408920 13.223071 11.013446 10.265931 11.043172 32 H 1.080984 3.137810 4.461292 5.244266 4.774280 33 H 3.156016 1.079670 2.862185 3.350379 4.053257 34 H 4.251660 3.494824 3.773006 2.796143 2.175685 35 H 5.633887 6.422048 6.151235 5.471599 3.897347 36 H 5.928907 5.263676 2.944438 2.194727 2.694542 37 H 9.685726 7.945677 6.550928 5.722569 6.917865 38 H 11.477584 9.867330 8.143303 7.377774 8.504587 39 H 13.637196 12.148287 10.229294 9.477607 10.488596 40 H 12.455417 11.543737 9.192685 8.444199 9.013264 41 H 10.017452 9.084189 6.767734 5.961572 6.568955 42 H 3.754368 3.352391 1.087727 2.179117 2.835437 43 H 4.141264 2.809217 1.093207 2.157966 3.487236 16 17 18 19 20 16 C 0.000000 17 C 1.390905 0.000000 18 C 2.438643 1.402283 0.000000 19 C 2.754634 2.365390 1.374102 0.000000 20 C 2.408265 2.756371 2.408584 1.364485 0.000000 21 C 3.605298 4.759709 5.068001 4.310983 3.027636 22 C 4.599851 5.802192 6.228737 5.568120 4.349378 23 C 6.600624 7.836347 8.438777 7.922748 6.758022 24 C 6.692846 7.827604 8.205919 7.530578 6.394169 25 C 8.000596 9.053858 9.313957 8.576215 7.505089 26 C 9.153488 10.248812 10.597738 9.915132 8.829882 27 C 10.377562 11.414353 11.674455 10.948725 9.912997 28 C 10.595358 11.529008 11.623146 10.816712 9.860959 29 C 9.621619 10.485590 10.469289 9.606520 8.696853 30 C 8.290843 9.208109 9.259715 8.416764 7.445541 31 C 11.956567 12.844926 12.878382 12.052477 11.144647 32 H 4.730283 4.837088 5.058705 5.041024 4.892245 33 H 4.080392 5.183660 6.122695 6.041441 5.134489 34 H 1.082029 2.131057 3.403421 3.834720 3.403268 35 H 3.408220 2.153697 1.087654 2.175894 3.406400 36 H 3.984764 4.923055 4.925144 3.945884 2.712718 37 H 7.467744 8.711216 9.390202 8.939407 7.789545 38 H 9.215936 10.380023 10.861799 10.257369 9.131487 39 H 11.274328 12.338870 12.656903 11.965318 10.915591 40 H 10.016168 10.779766 10.625808 9.710187 8.891470 41 H 7.594294 8.437691 8.379685 7.478505 6.551316 42 H 4.042790 4.995412 5.088500 4.156967 2.921847 43 H 4.413189 5.643575 6.129309 5.455265 4.174255 21 22 23 24 25 21 C 0.000000 22 C 1.387335 0.000000 23 C 3.825611 2.452992 0.000000 24 C 3.551918 2.240899 1.397196 0.000000 25 C 4.825330 3.620055 2.553921 1.475330 0.000000 26 C 6.051042 4.755207 3.030713 2.516550 1.404961 27 C 7.248591 6.012639 4.417150 3.789183 2.429477 28 C 7.443232 6.357574 5.233085 4.284483 2.809356 29 C 6.488454 5.562331 4.975533 3.768999 2.428470 30 C 5.120978 4.174810 3.796789 2.487607 1.405561 31 C 8.824519 7.773919 6.640772 5.717374 4.242263 32 H 6.569563 7.792309 9.880079 10.013775 11.351749 33 H 4.662549 5.298352 6.674569 7.268207 8.722628 34 H 3.921049 4.694873 6.407231 6.723251 8.097077 35 H 6.103174 7.231139 9.401824 9.136013 10.187874 36 H 1.083171 2.089339 4.485651 3.888498 4.938794 37 H 4.873534 3.516166 1.080548 2.229225 2.936370 38 H 6.236160 4.872793 2.727819 2.751039 2.167470 39 H 8.185968 6.904497 5.074222 4.665665 3.413133 40 H 6.965673 6.200485 5.919969 4.637173 3.412279 41 H 4.484437 3.776977 4.066114 2.674126 2.149425 42 H 2.708662 3.879296 6.088530 5.900539 7.093723 43 H 2.804392 3.488812 5.207544 5.396742 6.719663 26 27 28 29 30 26 C 0.000000 27 C 1.388503 0.000000 28 C 2.418030 1.404914 0.000000 29 C 2.792840 2.429535 1.405106 0.000000 30 C 2.419535 2.795012 2.419288 1.388313 0.000000 31 C 3.727721 2.458381 1.432909 2.461152 3.730216 32 H 12.499265 13.745610 13.959919 12.946407 11.618896 33 H 9.583954 10.941193 11.505330 10.803616 9.427810 34 H 9.140294 10.419792 10.775152 9.911218 8.558940 35 H 11.475132 12.509041 12.400718 11.223481 10.064863 36 H 6.269838 7.340514 7.331144 6.231791 4.932872 37 H 2.894432 4.228983 5.277467 5.304442 4.312236 38 H 1.084757 2.132757 3.393319 3.877436 3.409677 39 H 2.151262 1.084452 2.158532 3.411102 3.879442 40 H 3.877378 3.410883 2.158332 1.084556 2.150547 41 H 3.397527 3.878473 3.405062 2.150353 1.083534 42 H 8.278973 9.433768 9.568996 8.565794 7.279635 43 H 7.706846 8.967948 9.359529 8.567887 7.240142 31 32 33 34 35 31 C 0.000000 32 H 15.318404 0.000000 33 H 12.929326 4.169889 0.000000 34 H 12.164071 4.975038 3.586570 0.000000 35 H 13.615042 5.652089 7.089186 4.277196 0.000000 36 H 8.649334 6.748853 5.451435 4.537651 5.904709 37 H 6.612750 10.734870 7.298958 7.169734 10.341521 38 H 4.589238 12.505975 9.310039 9.077578 11.770885 39 H 2.676483 14.634610 11.661015 11.251222 13.497368 40 H 2.680205 13.281840 11.432677 10.405238 11.318606 41 H 4.608647 10.865113 8.993714 7.973544 9.164739 42 H 10.895020 4.597306 3.851709 4.497019 6.119428 43 H 10.739764 5.169641 2.807005 4.442774 7.206701 36 37 38 39 40 36 H 0.000000 37 H 5.563943 0.000000 38 H 6.625455 2.232645 0.000000 39 H 8.342145 4.676832 2.457341 0.000000 40 H 6.552983 6.327959 4.961933 4.304826 0.000000 41 H 4.122092 4.791329 4.302237 4.962913 2.484515 42 H 2.721755 7.062193 8.431157 10.354530 8.919932 43 H 3.386163 6.035525 7.638465 9.775203 9.119023 41 42 43 41 H 0.000000 42 H 6.564439 0.000000 43 H 6.751838 1.787777 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): 0.3319716 0.0572776 0.0543291 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 2799.1045058350 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2799.0561777661 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27449.chk" B after Tr= -0.000125 0.000075 -0.000046 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. SCF Done: E(RB3LYP) = -1754.77273048 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001443 0.000000366 0.000002365 2 9 -0.000000307 -0.000000340 -0.000000154 3 9 0.000000687 0.000000007 -0.000000248 4 8 0.000003941 -0.000001932 0.000001667 5 1 -0.000000896 0.000000557 -0.000000972 6 7 0.000002199 0.000004806 -0.000000915 7 7 0.000001061 -0.000003561 0.000001924 8 7 -0.000000029 0.000000490 -0.000001126 9 7 0.000000051 -0.000000786 0.000003719 10 7 -0.000002045 -0.000000202 -0.000000367 11 6 -0.000001275 0.000000221 -0.000005568 12 6 -0.000001619 -0.000001376 0.000003189 13 6 0.000004275 -0.000001915 0.000000330 14 6 -0.000003504 0.000004476 -0.000001522 15 6 0.000001456 -0.000002494 0.000002920 16 6 0.000000937 0.000001116 -0.000001559 17 6 -0.000000297 -0.000001128 0.000000028 18 6 0.000000320 -0.000000125 0.000000986 19 6 0.000001190 0.000001057 -0.000001063 20 6 -0.000004423 0.000000507 0.000000728 21 6 -0.000001104 -0.000000096 0.000001846 22 6 -0.000001359 -0.000001226 -0.000003314 23 6 -0.000000393 -0.000001350 -0.000001704 24 6 0.000001049 0.000002811 -0.000001624 25 6 -0.000000070 -0.000000362 0.000000584 26 6 0.000000210 0.000000389 0.000000025 27 6 -0.000000089 0.000000058 0.000000006 28 6 -0.000001562 -0.000000258 -0.000000721 29 6 -0.000000428 -0.000000143 -0.000000066 30 6 0.000000078 -0.000000141 0.000000278 31 6 0.000003457 0.000000382 0.000001036 32 1 0.000000296 0.000000302 -0.000000621 33 1 0.000000306 0.000000571 0.000001003 34 1 -0.000000927 -0.000000244 -0.000000613 35 1 -0.000000650 -0.000000890 -0.000000526 36 1 0.000000129 -0.000000012 -0.000000069 37 1 0.000000143 0.000000214 0.000000443 38 1 0.000000317 -0.000000151 0.000000072 39 1 0.000000103 -0.000000010 0.000000216 40 1 -0.000000343 0.000000087 -0.000000018 41 1 -0.000000106 0.000000006 -0.000000263 42 1 -0.000001708 0.000000345 -0.000000377 43 1 -0.000000512 -0.000000027 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005568 RMS 0.000001557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004229 RMS 0.000000933 Search for a local minimum. Step number 21 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -3.35D-09 DEPred=-3.54D-09 R= 9.46D-01 Trust test= 9.46D-01 RLast= 4.99D-04 DXMaxT set to 7.11D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 -1 -1 0 ITU= 0 Eigenvalues --- 0.00060 0.00319 0.00524 0.00720 0.00924 Eigenvalues --- 0.01038 0.01292 0.01464 0.01499 0.01730 Eigenvalues --- 0.01757 0.01770 0.01944 0.02008 0.02017 Eigenvalues --- 0.02048 0.02083 0.02089 0.02117 0.02126 Eigenvalues --- 0.02130 0.02151 0.02158 0.02165 0.02191 Eigenvalues --- 0.02200 0.02247 0.02266 0.02380 0.02443 Eigenvalues --- 0.02469 0.03722 0.03773 0.04205 0.05089 Eigenvalues --- 0.05535 0.05690 0.06957 0.07217 0.07605 Eigenvalues --- 0.07864 0.08581 0.09373 0.12867 0.15493 Eigenvalues --- 0.15643 0.15958 0.15968 0.15992 0.16000 Eigenvalues --- 0.16003 0.16008 0.16017 0.16079 0.16306 Eigenvalues --- 0.17059 0.20451 0.20814 0.22041 0.22959 Eigenvalues --- 0.23271 0.23384 0.23511 0.23758 0.23981 Eigenvalues --- 0.24349 0.24580 0.24877 0.24885 0.24965 Eigenvalues --- 0.24987 0.25008 0.25224 0.25596 0.25858 Eigenvalues --- 0.26234 0.28908 0.31510 0.31834 0.33865 Eigenvalues --- 0.34380 0.35002 0.35004 0.35057 0.35344 Eigenvalues --- 0.35380 0.35395 0.35453 0.35542 0.35804 Eigenvalues --- 0.35844 0.35912 0.36085 0.38330 0.39575 Eigenvalues --- 0.40385 0.40615 0.41151 0.41869 0.42310 Eigenvalues --- 0.43849 0.44196 0.44239 0.44768 0.44805 Eigenvalues --- 0.45719 0.45841 0.46099 0.46808 0.47609 Eigenvalues --- 0.49108 0.49853 0.50247 0.51169 0.51746 Eigenvalues --- 0.53129 0.53291 0.53752 0.55245 0.55502 Eigenvalues --- 0.56871 0.61934 1.25603 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-6.85023109D-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= 5.98707889D-04 Quartic linear search produced a step of -0.09512. Iteration 1 RMS(Cart)= 0.00005364 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 3.39877 0.00000 0.00000 -0.00000 0.00000 3.39877 R2 3.23320 -0.00000 0.00000 -0.00000 -0.00000 3.23320 R3 2.54829 0.00000 -0.00000 0.00000 0.00000 2.54830 R4 2.58684 0.00000 0.00000 0.00000 0.00000 2.58684 R5 1.83015 0.00000 0.00000 -0.00000 -0.00000 1.83015 R6 2.69172 0.00000 -0.00000 0.00001 0.00000 2.69173 R7 2.58199 -0.00000 -0.00000 -0.00000 -0.00000 2.58199 R8 2.49542 0.00000 -0.00000 0.00001 0.00001 2.49543 R9 2.57691 -0.00000 -0.00000 -0.00000 -0.00000 2.57691 R10 2.50139 0.00000 0.00000 0.00000 0.00000 2.50139 R11 2.56284 -0.00000 0.00000 -0.00000 -0.00000 2.56284 R12 2.72967 0.00000 -0.00000 0.00001 0.00000 2.72967 R13 2.53452 0.00000 -0.00000 0.00001 0.00001 2.53452 R14 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R15 2.19831 0.00000 0.00000 0.00000 0.00000 2.19831 R16 2.04276 0.00000 0.00000 0.00000 0.00000 2.04277 R17 2.04028 0.00000 0.00000 -0.00000 -0.00000 2.04028 R18 2.94078 0.00000 -0.00000 0.00001 0.00001 2.94079 R19 2.05551 -0.00000 0.00000 -0.00000 -0.00000 2.05550 R20 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R21 2.97515 -0.00000 0.00001 -0.00002 -0.00001 2.97514 R22 2.79676 0.00000 -0.00000 0.00001 0.00001 2.79677 R23 2.64553 0.00000 -0.00000 0.00000 0.00000 2.64553 R24 2.64203 0.00000 -0.00000 0.00000 0.00000 2.64204 R25 2.62843 -0.00000 0.00000 -0.00000 -0.00000 2.62843 R26 2.04474 0.00000 -0.00000 0.00000 0.00000 2.04474 R27 2.64993 0.00000 -0.00000 -0.00000 -0.00000 2.64993 R28 2.59668 -0.00000 0.00000 -0.00000 0.00000 2.59668 R29 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 R30 2.57850 0.00000 0.00000 0.00000 0.00000 2.57850 R31 2.62168 0.00000 0.00000 -0.00000 -0.00000 2.62168 R32 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R33 2.64032 0.00000 -0.00000 0.00000 0.00000 2.64032 R34 2.04194 0.00000 -0.00000 -0.00000 -0.00000 2.04194 R35 2.78797 0.00000 0.00000 0.00000 0.00000 2.78797 R36 2.65499 0.00000 0.00000 0.00000 0.00000 2.65499 R37 2.65613 0.00000 0.00000 0.00000 0.00000 2.65613 R38 2.62389 0.00000 0.00000 0.00000 0.00000 2.62389 R39 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R40 2.65490 -0.00000 -0.00000 0.00000 -0.00000 2.65490 R41 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R42 2.65526 -0.00000 0.00000 -0.00000 -0.00000 2.65526 R43 2.70781 0.00000 -0.00000 0.00000 0.00000 2.70781 R44 2.62353 0.00000 -0.00000 0.00000 0.00000 2.62353 R45 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 A1 1.54724 0.00000 -0.00000 0.00000 0.00000 1.54725 A2 1.89486 -0.00000 -0.00000 -0.00000 -0.00000 1.89486 A3 1.78902 0.00000 0.00000 0.00001 0.00001 1.78903 A4 1.78195 0.00000 0.00000 0.00001 0.00001 1.78196 A5 1.91252 -0.00000 -0.00000 0.00000 0.00000 1.91252 A6 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A7 2.25873 0.00000 -0.00000 0.00000 0.00000 2.25873 A8 1.96730 0.00000 0.00000 0.00000 0.00000 1.96730 A9 2.01432 -0.00000 -0.00000 -0.00001 -0.00001 2.01431 A10 2.14839 0.00000 0.00000 0.00000 0.00000 2.14840 A11 2.12046 0.00000 -0.00000 0.00001 0.00001 2.12046 A12 1.92683 -0.00000 -0.00000 -0.00000 -0.00000 1.92682 A13 2.21896 0.00000 -0.00000 0.00001 0.00001 2.21897 A14 2.13737 -0.00000 0.00000 -0.00001 -0.00001 2.13736 A15 1.95024 0.00000 0.00000 -0.00000 -0.00000 1.95024 A16 1.87752 -0.00000 0.00000 -0.00000 -0.00000 1.87752 A17 1.91771 -0.00000 0.00000 0.00000 0.00000 1.91771 A18 1.91539 -0.00000 -0.00000 -0.00000 -0.00001 1.91539 A19 1.88142 -0.00000 -0.00000 -0.00000 -0.00000 1.88142 A20 1.92187 0.00000 -0.00000 0.00001 0.00001 1.92188 A21 1.82579 -0.00000 -0.00000 -0.00001 -0.00001 1.82577 A22 1.94328 0.00000 -0.00000 0.00001 0.00001 1.94329 A23 1.95418 0.00000 0.00000 -0.00001 -0.00000 1.95417 A24 1.90527 0.00000 0.00000 -0.00000 0.00000 1.90527 A25 1.95386 0.00000 -0.00000 0.00001 0.00001 1.95387 A26 1.88169 -0.00000 -0.00000 0.00000 0.00000 1.88169 A27 2.09505 0.00000 -0.00000 0.00001 0.00001 2.09506 A28 2.11035 -0.00000 0.00000 -0.00000 -0.00000 2.11035 A29 2.07325 -0.00000 0.00000 -0.00001 -0.00001 2.07324 A30 2.08403 0.00000 -0.00000 0.00000 0.00000 2.08403 A31 2.12833 0.00000 -0.00000 0.00001 0.00001 2.12834 A32 2.06812 -0.00000 0.00000 -0.00001 -0.00001 2.06811 A33 2.07007 0.00000 0.00000 -0.00000 0.00000 2.07007 A34 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A35 2.12291 0.00000 -0.00000 0.00000 0.00000 2.12291 A36 2.03940 0.00000 0.00000 0.00000 0.00000 2.03940 A37 2.08075 -0.00000 0.00000 -0.00000 -0.00000 2.08075 A38 2.16094 0.00000 -0.00000 0.00000 0.00000 2.16094 A39 2.14961 -0.00000 0.00000 -0.00000 -0.00000 2.14961 A40 2.07037 -0.00000 0.00000 -0.00001 -0.00000 2.07037 A41 2.11820 -0.00000 0.00000 -0.00000 -0.00000 2.11819 A42 2.09306 0.00000 -0.00000 0.00001 0.00001 2.09307 A43 2.23585 0.00000 0.00000 0.00000 0.00000 2.23586 A44 2.04121 -0.00000 0.00000 -0.00000 -0.00000 2.04121 A45 2.00611 -0.00000 -0.00000 0.00000 0.00000 2.00611 A46 1.95891 -0.00000 0.00000 -0.00000 -0.00000 1.95891 A47 2.19213 0.00000 -0.00000 0.00001 0.00001 2.19213 A48 2.13111 -0.00000 0.00000 -0.00000 -0.00000 2.13111 A49 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A50 2.10395 0.00000 -0.00000 0.00000 0.00000 2.10395 A51 2.23013 -0.00000 0.00000 -0.00000 -0.00000 2.23013 A52 2.00223 -0.00000 -0.00000 -0.00000 -0.00000 2.00223 A53 2.09056 0.00000 -0.00000 0.00000 0.00000 2.09056 A54 2.19030 -0.00000 0.00000 -0.00000 -0.00000 2.19030 A55 2.12524 0.00000 0.00000 0.00000 0.00000 2.12524 A56 2.08393 -0.00000 -0.00000 -0.00000 -0.00000 2.08393 A57 2.07401 -0.00000 -0.00000 -0.00000 -0.00000 2.07401 A58 2.10917 0.00000 0.00000 0.00000 0.00000 2.10917 A59 2.10324 0.00000 -0.00000 0.00000 0.00000 2.10324 A60 2.07072 -0.00000 0.00000 -0.00000 -0.00000 2.07072 A61 2.09274 0.00000 0.00000 -0.00000 -0.00000 2.09274 A62 2.10138 0.00000 -0.00000 0.00000 0.00000 2.10138 A63 2.08905 -0.00000 0.00000 -0.00000 -0.00000 2.08905 A64 2.08870 0.00000 -0.00000 0.00000 0.00000 2.08870 A65 2.09540 -0.00000 0.00000 -0.00000 -0.00000 2.09540 A66 2.09908 0.00000 0.00000 0.00000 0.00000 2.09908 A67 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A68 2.08831 -0.00000 -0.00000 0.00000 0.00000 2.08831 A69 2.10034 0.00000 -0.00000 0.00000 0.00000 2.10034 A70 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A71 2.07457 -0.00000 0.00000 -0.00000 -0.00000 2.07457 A72 2.10142 0.00000 -0.00000 0.00000 0.00000 2.10142 A73 3.13995 0.00000 -0.00000 0.00000 0.00000 3.13995 A74 3.14113 -0.00000 -0.00001 -0.00005 -0.00006 3.14107 D1 -0.00488 0.00000 0.00001 0.00001 0.00002 -0.00486 D2 3.08840 0.00000 0.00000 -0.00001 -0.00000 3.08840 D3 -0.00282 -0.00000 -0.00001 -0.00001 -0.00002 -0.00283 D4 3.12390 -0.00000 -0.00000 0.00000 0.00000 3.12390 D5 -2.94019 0.00000 -0.00000 0.00004 0.00004 -2.94016 D6 -0.88456 0.00000 -0.00000 0.00004 0.00003 -0.88453 D7 1.22344 0.00000 -0.00000 0.00005 0.00004 1.22348 D8 0.00321 0.00000 0.00001 -0.00000 0.00001 0.00321 D9 3.13834 -0.00000 -0.00000 -0.00001 -0.00001 3.13833 D10 -0.01178 -0.00000 -0.00001 0.00001 -0.00000 -0.01178 D11 3.12098 -0.00000 0.00000 -0.00001 -0.00001 3.12097 D12 -0.01341 0.00000 0.00000 0.00001 0.00001 -0.01340 D13 -3.03789 0.00000 0.00001 -0.00003 -0.00002 -3.03792 D14 0.00636 -0.00000 -0.00001 -0.00000 -0.00001 0.00634 D15 -3.12889 0.00000 0.00000 0.00000 0.00000 -3.12889 D16 0.01670 0.00000 0.00000 -0.00001 -0.00001 0.01669 D17 -3.11654 -0.00000 -0.00000 0.00001 0.00000 -3.11654 D18 3.02773 0.00000 -0.00000 0.00003 0.00003 3.02777 D19 -0.10551 -0.00000 -0.00001 0.00005 0.00004 -0.10547 D20 1.75550 0.00000 -0.00001 0.00005 0.00004 1.75554 D21 -0.34791 0.00000 -0.00001 0.00006 0.00005 -0.34786 D22 -2.44012 -0.00000 -0.00001 0.00005 0.00004 -2.44008 D23 -1.24311 -0.00000 -0.00000 -0.00000 -0.00000 -1.24311 D24 2.93666 0.00000 -0.00000 0.00001 0.00000 2.93667 D25 0.84445 -0.00000 -0.00000 -0.00001 -0.00001 0.84445 D26 0.01154 -0.00000 -0.00001 -0.00001 -0.00002 0.01152 D27 -3.08368 -0.00000 -0.00000 0.00000 0.00000 -3.08368 D28 -0.01410 0.00000 -0.00000 0.00000 0.00000 -0.01410 D29 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D30 1.17461 0.00000 0.00000 0.00000 0.00001 1.17461 D31 -0.90684 -0.00000 0.00000 -0.00000 0.00000 -0.90684 D32 -2.98882 0.00000 0.00000 -0.00001 -0.00001 -2.98882 D33 -3.02743 0.00000 0.00000 -0.00000 0.00000 -3.02743 D34 1.17431 -0.00000 0.00000 -0.00001 -0.00000 1.17431 D35 -0.90767 0.00000 0.00001 -0.00002 -0.00001 -0.90768 D36 -0.93421 0.00000 0.00000 0.00000 0.00001 -0.93421 D37 -3.01566 -0.00000 0.00000 0.00000 0.00000 -3.01566 D38 1.18555 -0.00000 0.00000 -0.00001 -0.00001 1.18554 D39 -0.08398 0.00000 0.00000 -0.00003 -0.00003 -0.08400 D40 -3.12212 0.00000 0.00000 -0.00001 -0.00001 -3.12214 D41 1.92300 -0.00000 0.00000 -0.00004 -0.00004 1.92297 D42 -1.11514 -0.00000 -0.00000 -0.00002 -0.00002 -1.11517 D43 -2.23398 -0.00000 0.00000 -0.00003 -0.00003 -2.23401 D44 1.01105 0.00000 -0.00000 -0.00001 -0.00001 1.01104 D45 0.16317 -0.00000 -0.00001 0.00002 0.00001 0.16318 D46 -2.98264 -0.00000 -0.00001 0.00000 -0.00000 -2.98265 D47 -1.88086 0.00000 -0.00001 0.00004 0.00003 -1.88083 D48 1.25651 0.00000 -0.00001 0.00002 0.00001 1.25652 D49 2.30652 0.00000 -0.00001 0.00003 0.00002 2.30654 D50 -0.83930 0.00000 -0.00001 0.00002 0.00001 -0.83929 D51 -3.06449 0.00000 -0.00000 0.00002 0.00002 -3.06447 D52 -0.00304 0.00000 -0.00000 0.00003 0.00003 -0.00302 D53 -0.02415 0.00000 -0.00000 0.00000 0.00000 -0.02415 D54 3.03729 0.00000 0.00000 0.00001 0.00001 3.03730 D55 0.02751 0.00000 0.00001 0.00000 0.00001 0.02753 D56 3.11009 -0.00000 0.00000 -0.00003 -0.00003 3.11005 D57 -3.01190 0.00000 0.00000 0.00002 0.00002 -3.01188 D58 0.07067 -0.00000 -0.00000 -0.00002 -0.00002 0.07065 D59 -3.13484 0.00000 0.00000 0.00001 0.00001 -3.13483 D60 -0.05511 0.00000 0.00000 0.00001 0.00001 -0.05510 D61 0.08414 -0.00000 -0.00000 -0.00000 -0.00000 0.08414 D62 -3.11932 0.00000 -0.00000 0.00000 0.00000 -3.11931 D63 -3.11872 -0.00000 0.00000 -0.00000 -0.00000 -3.11872 D64 0.08970 -0.00000 0.00000 -0.00001 -0.00001 0.08970 D65 0.08538 -0.00000 0.00000 -0.00001 -0.00001 0.08537 D66 -2.98938 -0.00000 0.00000 -0.00001 -0.00001 -2.98940 D67 -0.03792 -0.00000 -0.00000 -0.00001 -0.00001 -0.03793 D68 3.03347 -0.00000 -0.00000 -0.00001 -0.00001 3.03346 D69 3.04136 -0.00000 -0.00000 -0.00002 -0.00002 3.04134 D70 -0.03956 0.00000 0.00000 0.00002 0.00003 -0.03954 D71 0.06263 0.00000 0.00001 -0.00001 -0.00000 0.06263 D72 -3.13176 -0.00000 0.00000 -0.00003 -0.00002 -3.13178 D73 -3.07481 0.00000 0.00001 0.00001 0.00001 -3.07480 D74 0.01398 -0.00000 0.00000 -0.00001 -0.00001 0.01397 D75 0.01016 0.00000 0.00001 0.00000 0.00001 0.01017 D76 3.13748 0.00000 0.00001 0.00001 0.00001 3.13749 D77 -3.11522 0.00000 0.00000 -0.00001 -0.00001 -3.11523 D78 0.01209 -0.00000 -0.00000 -0.00000 -0.00001 0.01209 D79 -3.02427 -0.00000 -0.00000 -0.00008 -0.00008 -3.02435 D80 0.11636 -0.00000 -0.00000 -0.00008 -0.00008 0.11628 D81 0.13227 0.00000 0.00000 -0.00008 -0.00008 0.13218 D82 -3.01029 0.00000 0.00000 -0.00008 -0.00008 -3.01037 D83 -3.13671 0.00000 0.00000 -0.00000 -0.00000 -3.13671 D84 0.01640 0.00000 -0.00000 -0.00001 -0.00001 0.01639 D85 0.00584 0.00000 -0.00000 -0.00000 -0.00000 0.00584 D86 -3.12424 0.00000 -0.00000 -0.00001 -0.00001 -3.12425 D87 3.13705 -0.00000 -0.00000 0.00000 0.00000 3.13705 D88 -0.00391 -0.00000 -0.00000 0.00000 0.00000 -0.00391 D89 -0.00548 -0.00000 0.00000 0.00000 0.00000 -0.00548 D90 3.13675 -0.00000 0.00000 0.00000 0.00000 3.13675 D91 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D92 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D93 3.12827 -0.00000 0.00000 0.00001 0.00001 3.12828 D94 -0.00936 0.00000 0.00000 0.00001 0.00001 -0.00935 D95 -0.00225 0.00000 0.00000 0.00000 0.00000 -0.00224 D96 3.14138 0.00000 0.00000 0.00000 0.00000 3.14139 D97 3.13541 0.00000 0.00000 0.00000 0.00000 3.13542 D98 -0.00414 0.00000 0.00000 0.00000 0.00000 -0.00414 D99 0.00260 -0.00000 -0.00000 -0.00000 -0.00000 0.00260 D100 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D101 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D102 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 D103 0.00131 0.00000 0.00000 -0.00000 -0.00000 0.00131 D104 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D105 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D106 0.00157 -0.00000 -0.00000 -0.00000 -0.00000 0.00157 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000288 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-5.776571D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.208073 5.309856 7.774258 2 9 0 -0.100080 7.436068 1.226463 3 9 0 2.961877 10.161411 4.845375 4 8 0 2.660635 5.909036 5.050507 5 1 0 1.706610 5.742403 5.046712 6 7 0 4.936015 6.140532 1.563524 7 7 0 4.867215 8.182311 2.562313 8 7 0 4.705157 7.188480 3.481855 9 7 0 1.855275 7.698321 8.789248 10 7 0 -0.101732 9.184252 16.008918 11 6 0 5.005117 7.499229 1.436918 12 6 0 4.737786 5.983880 2.859652 13 6 0 4.390184 7.502691 4.856114 14 6 0 2.875407 7.313031 5.158169 15 6 0 2.032326 8.105190 4.090292 16 6 0 1.286010 7.410475 3.130991 17 6 0 0.620517 8.120981 2.137554 18 6 0 0.623485 9.522959 2.108518 19 6 0 1.399200 10.161469 3.045923 20 6 0 2.110464 9.498388 4.003130 21 6 0 2.509505 7.828014 6.496552 22 6 0 2.180729 7.102607 7.632504 23 6 0 1.777730 5.474004 9.422034 24 6 0 1.639471 6.815316 9.787995 25 6 0 1.272064 7.303365 11.130911 26 6 0 1.173699 6.436038 12.231812 27 6 0 0.820737 6.915164 13.486322 28 6 0 0.559480 8.283919 13.665318 29 6 0 0.660202 9.160165 12.571531 30 6 0 1.013371 8.671794 11.320859 31 6 0 0.194726 8.781853 14.958471 32 1 0 5.166979 7.996384 0.490787 33 1 0 4.606460 5.053342 3.391196 34 1 0 1.267917 6.329279 3.092573 35 1 0 -0.022814 10.040763 1.403415 36 1 0 2.495641 8.903841 6.621702 37 1 0 1.632301 4.600541 10.041305 38 1 0 1.383141 5.377642 12.119437 39 1 0 0.748711 6.239499 14.331500 40 1 0 0.459986 10.216986 12.710464 41 1 0 1.093521 9.341866 10.473141 42 1 0 4.672449 8.538810 5.029118 43 1 0 4.949454 6.843842 5.525617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.260990 0.000000 3 F 5.717006 5.468052 0.000000 4 O 2.825358 4.957489 4.267964 0.000000 5 H 2.806790 4.552685 4.598245 0.968475 0.000000 6 N 6.834099 5.210976 5.552948 4.170131 4.766566 7 N 6.518160 5.197633 3.572047 4.028385 4.702639 8 N 5.309368 5.313981 3.706282 2.877103 3.678478 9 N 2.619052 7.815875 4.779698 4.222360 4.225434 10 N 9.389130 14.885467 11.617454 11.766243 11.631268 11 C 7.264894 5.109923 4.783264 4.591659 5.195882 12 C 5.568403 5.308588 4.954666 3.019935 3.745607 13 C 4.252728 5.774190 3.018107 2.359844 3.215044 14 C 3.361839 4.932239 2.866808 1.424402 1.960964 15 C 4.627784 3.632685 2.379550 2.477878 2.569746 16 C 5.179067 2.355659 3.649012 2.797938 2.574754 17 C 6.495783 1.348500 4.120390 4.188088 3.911577 18 C 7.236144 2.378378 3.655966 5.085836 4.909048 19 C 6.822726 3.603621 2.383272 4.867522 4.860638 20 C 5.636908 4.104820 1.368898 3.779304 3.919130 21 C 2.839809 5.893844 2.894092 2.407564 2.663916 22 C 1.798554 6.808131 4.211242 2.884723 2.959943 23 C 1.710936 8.633844 6.657311 4.480962 4.384123 24 C 2.577761 8.758493 6.113477 4.930305 4.861627 25 C 4.014636 9.999924 7.108576 6.390899 6.296261 26 C 4.712536 11.123861 8.463772 7.352540 7.238148 27 C 6.093389 12.305422 9.475683 8.692554 8.566631 28 C 6.802021 12.485151 9.332089 9.179863 9.058453 29 C 6.343075 11.500483 8.123650 8.434297 8.330604 30 C 5.030737 10.230524 6.924415 7.047242 6.958939 31 C 8.229291 13.800945 10.575208 10.606673 10.476975 32 H 8.307919 5.347624 5.339687 5.606232 6.149068 33 H 5.002928 5.702190 5.559825 2.696620 3.409496 34 H 4.882755 2.564910 4.541701 2.439216 2.086992 35 H 8.242935 2.611842 4.557414 6.129710 5.894100 36 H 3.785209 6.164473 2.225802 3.385961 3.619096 37 H 2.444205 9.420339 7.725848 5.260959 5.123995 38 H 4.423312 11.184541 8.848098 7.203064 7.089508 39 H 6.781695 13.186896 10.500765 9.481639 9.347297 40 H 7.176480 11.829179 8.253616 9.059593 8.961533 41 H 4.978283 9.516187 5.986164 6.606446 6.540501 42 H 4.902560 6.201069 2.364879 3.311128 4.076322 43 H 3.863246 6.658172 3.926761 2.517595 3.458114 6 7 8 9 10 6 N 0.000000 7 N 2.274022 0.000000 8 N 2.198063 1.363642 0.000000 9 N 8.008042 6.934028 6.045675 0.000000 10 N 15.598478 14.370300 13.565272 7.626369 0.000000 11 C 1.366332 1.323681 2.090049 8.001118 15.532623 12 C 1.320523 2.222220 1.356194 6.812363 14.372422 13 C 3.604796 2.439460 1.444481 4.683329 12.140428 14 C 4.306080 3.385472 2.484658 3.791286 11.406296 15 C 4.321556 3.221376 2.890429 4.719859 12.156160 16 C 4.170401 3.707311 3.444264 5.694101 13.073375 17 C 4.782803 4.268328 4.400112 6.778517 13.930791 18 C 5.507790 4.473535 4.898561 7.034114 13.923426 19 C 5.556483 4.022198 4.467444 6.265850 13.086138 20 C 5.021017 3.377527 3.512810 5.119793 12.211939 21 C 5.750679 4.600278 3.783952 2.387737 9.957060 22 C 6.734219 5.838648 4.858807 1.341213 8.927888 23 C 8.495598 7.995975 6.840686 2.313876 7.790081 24 C 8.886194 8.031033 7.021758 1.350469 6.880664 25 C 10.310751 9.333730 8.384950 2.445304 5.405554 26 C 11.316126 10.497178 9.465681 3.729498 4.842101 27 C 12.636798 11.718090 10.735585 4.872998 3.516134 28 C 13.046132 11.909812 11.049414 5.079180 2.596202 29 C 12.189215 10.901358 10.142555 4.227393 3.520902 30 C 10.816654 9.581432 8.790876 2.839984 4.846026 31 C 14.452715 13.261084 12.433646 6.480029 1.163294 32 H 2.155992 2.101344 3.132487 8.939837 16.431152 33 H 2.151970 3.247382 2.139340 6.610892 14.086816 34 H 3.978512 4.082873 3.564321 5.888240 13.298826 35 H 6.310897 5.358103 5.899927 7.972752 14.630808 36 H 6.259110 4.756428 4.205123 2.561562 9.743963 37 H 9.228155 8.901071 7.691960 3.348672 7.722026 38 H 11.163879 10.551946 9.429886 4.086395 5.641205 39 H 13.437429 12.619444 11.587443 5.836883 3.494075 40 H 12.684896 11.249380 10.600026 4.864817 3.501695 41 H 10.217366 8.841184 8.158374 2.473258 5.665536 42 H 4.222741 2.500030 2.053895 4.772994 11.990222 43 H 4.024054 3.252605 2.086965 4.577702 11.869777 11 12 13 14 15 11 C 0.000000 12 C 2.095690 0.000000 13 C 3.474054 2.532484 0.000000 14 C 4.291625 3.243190 1.556199 0.000000 15 C 4.030517 3.651568 2.551270 1.574377 0.000000 16 C 4.087727 3.744804 3.552527 2.577815 1.399956 17 C 4.483545 4.694734 4.688628 3.855053 2.409697 18 C 4.872908 5.478756 5.081219 4.388088 2.814664 19 C 4.762253 5.350991 4.392252 3.841143 2.391619 20 C 4.354433 4.534548 3.147620 2.587478 1.398107 21 C 5.651201 4.646839 2.516709 1.479987 2.468727 22 C 6.820539 5.529033 3.570728 2.578602 3.684354 23 C 8.847578 7.217116 5.638095 4.771525 5.951086 24 C 9.029717 7.634971 5.688792 4.817732 5.855077 25 C 10.389780 9.064546 7.009670 6.184209 7.126796 26 C 11.503906 10.037158 8.116923 7.328120 8.355097 27 C 12.768645 11.363832 9.357705 8.587089 9.548271 28 C 13.035075 11.811471 9.637774 8.870046 9.689290 29 C 12.067170 11.001640 8.728553 7.954682 8.656044 30 C 10.723863 9.627470 7.386650 6.579678 7.323961 31 C 14.408934 13.223066 11.013434 10.265934 11.043186 32 H 1.080985 3.137818 4.461303 5.244305 4.774341 33 H 3.156025 1.079670 2.862179 3.350363 4.053231 34 H 4.251663 3.494789 3.772999 2.796154 2.175690 35 H 5.633880 6.422012 6.151218 5.471598 3.897352 36 H 5.928945 5.263688 2.944455 2.194727 2.694538 37 H 9.685749 7.945678 6.550923 5.722580 6.917885 38 H 11.477633 9.867360 8.143341 7.377794 8.504595 39 H 13.637234 12.148307 10.229316 9.477621 10.488603 40 H 12.455411 11.543711 9.192642 8.444192 9.013285 41 H 10.017446 9.084160 6.767684 5.961562 6.568979 42 H 3.754370 3.352390 1.087726 2.179117 2.835431 43 H 4.141267 2.809219 1.093206 2.157968 3.487233 16 17 18 19 20 16 C 0.000000 17 C 1.390905 0.000000 18 C 2.438643 1.402283 0.000000 19 C 2.754636 2.365391 1.374102 0.000000 20 C 2.408263 2.756368 2.408581 1.364485 0.000000 21 C 3.605313 4.759724 5.068013 4.310990 3.027629 22 C 4.599883 5.802226 6.228767 5.568137 4.349375 23 C 6.600676 7.836407 8.438829 7.922778 6.758025 24 C 6.692895 7.827661 8.205969 7.530604 6.394167 25 C 8.000649 9.053920 9.314012 8.576244 7.505085 26 C 9.153528 10.248858 10.597778 9.915152 8.829877 27 C 10.377605 11.414404 11.674499 10.948747 9.912990 28 C 10.595414 11.529077 11.623207 10.816741 9.860952 29 C 9.621686 10.485674 10.469365 9.606557 8.696848 30 C 8.290911 9.208193 9.259790 8.416802 7.445538 31 C 11.956624 12.844997 12.878445 12.052506 11.144639 32 H 4.730316 4.837115 5.058738 5.041079 4.892326 33 H 4.080340 5.183605 6.122649 6.041415 5.134481 34 H 1.082029 2.131052 3.403417 3.834722 3.403270 35 H 3.408218 2.153694 1.087654 2.175896 3.406400 36 H 3.984772 4.923062 4.925150 3.945885 2.712705 37 H 7.467803 8.711284 9.390262 8.939442 7.789551 38 H 9.215965 10.380053 10.861825 10.257384 9.131484 39 H 11.274364 12.338911 12.656938 11.965335 10.915583 40 H 10.016243 10.779863 10.625896 9.710230 8.891464 41 H 7.594373 8.437791 8.379776 7.478554 6.551315 42 H 4.042771 4.995386 5.088474 4.156952 2.921850 43 H 4.413177 5.643559 6.129295 5.455258 4.174260 21 22 23 24 25 21 C 0.000000 22 C 1.387334 0.000000 23 C 3.825611 2.452993 0.000000 24 C 3.551917 2.240901 1.397198 0.000000 25 C 4.825329 3.620058 2.553922 1.475331 0.000000 26 C 6.051048 4.755213 3.030712 2.516553 1.404961 27 C 7.248594 6.012645 4.417151 3.789185 2.429477 28 C 7.443228 6.357577 5.233088 4.284485 2.809356 29 C 6.488445 5.562332 4.975539 3.768999 2.428470 30 C 5.120969 4.174810 3.796794 2.487606 1.405561 31 C 8.824516 7.773922 6.640776 5.717375 4.242264 32 H 6.569607 7.792346 9.880111 10.013806 11.351779 33 H 4.662538 5.298335 6.674554 7.268192 8.722613 34 H 3.921074 4.694916 6.407299 6.723314 8.097143 35 H 6.103191 7.231176 9.401888 9.136075 10.187945 36 H 1.083171 2.089339 4.485648 3.888493 4.938788 37 H 4.873535 3.516166 1.080548 2.229225 2.936370 38 H 6.236173 4.872804 2.727814 2.751043 2.167471 39 H 8.185975 6.904504 5.074221 4.665668 3.413133 40 H 6.965660 6.200483 5.919975 4.637173 3.412279 41 H 4.484420 3.776973 4.066119 2.674124 2.149425 42 H 2.708675 3.879301 6.088526 5.900534 7.093717 43 H 2.804400 3.488806 5.207528 5.396727 6.719648 26 27 28 29 30 26 C 0.000000 27 C 1.388503 0.000000 28 C 2.418030 1.404914 0.000000 29 C 2.792840 2.429535 1.405106 0.000000 30 C 2.419534 2.795011 2.419287 1.388313 0.000000 31 C 3.727721 2.458381 1.432909 2.461152 3.730216 32 H 12.499306 13.745647 13.959943 12.946421 11.618912 33 H 9.583954 10.941190 11.505314 10.803587 9.427780 34 H 9.140348 10.419849 10.775223 9.911300 8.559022 35 H 11.475184 12.509100 12.400799 11.223581 10.064961 36 H 6.269842 7.340515 7.331136 6.231774 4.932854 37 H 2.894423 4.228979 5.277470 5.304450 4.312243 38 H 1.084757 2.132756 3.393319 3.877436 3.409677 39 H 2.151263 1.084452 2.158532 3.411101 3.879441 40 H 3.877378 3.410883 2.158332 1.084556 2.150548 41 H 3.397526 3.878473 3.405061 2.150354 1.083534 42 H 8.278992 9.433781 9.568983 8.565758 7.279598 43 H 7.706859 8.967955 9.359509 8.567843 7.240096 31 32 33 34 35 31 C 0.000000 32 H 15.318425 0.000000 33 H 12.929309 4.169899 0.000000 34 H 12.164143 4.975060 3.586511 0.000000 35 H 13.615128 5.652108 7.089134 4.277190 0.000000 36 H 8.649324 6.748900 5.451428 4.537667 5.904720 37 H 6.612754 10.734901 7.298944 7.169810 10.341593 38 H 4.589237 12.506029 9.310056 9.077619 11.770919 39 H 2.676482 14.634653 11.661022 11.251271 13.497416 40 H 2.680206 13.281844 11.432639 10.405328 11.318724 41 H 4.608647 10.865118 8.993671 7.973637 9.164856 42 H 10.895005 4.597307 3.851705 4.497007 6.119401 43 H 10.739742 5.169641 2.807007 4.442769 7.206684 36 37 38 39 40 36 H 0.000000 37 H 5.563940 0.000000 38 H 6.625469 2.232622 0.000000 39 H 8.342150 4.676825 2.457340 0.000000 40 H 6.552959 6.327969 4.961934 4.304826 0.000000 41 H 4.122062 4.791339 4.302237 4.962913 2.484515 42 H 2.721776 7.062187 8.431202 10.354558 8.919877 43 H 3.386177 6.035506 7.638507 9.775226 9.118961 41 42 43 41 H 0.000000 42 H 6.564375 0.000000 43 H 6.751765 1.787781 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): 0.3319729 0.0572774 0.0543289 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 2799.1017418674 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2799.0534138351 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27449.chk" B after Tr= 0.000079 -0.000042 0.000022 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. SCF Done: E(RB3LYP) = -1754.77273048 A.U. after 6 cycles NFock= 6 Conv=0.40D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000057 0.000000591 0.000000861 2 9 -0.000000010 -0.000000299 0.000000053 3 9 0.000000180 0.000000544 0.000000636 4 8 0.000001658 -0.000001064 0.000000897 5 1 -0.000001161 -0.000000065 -0.000000491 6 7 0.000000889 0.000001377 -0.000000408 7 7 -0.000000448 -0.000000252 0.000001920 8 7 0.000001249 0.000001952 -0.000000521 9 7 -0.000000562 -0.000000470 0.000001480 10 7 -0.000000038 -0.000000027 0.000000060 11 6 -0.000000165 -0.000001888 -0.000000159 12 6 -0.000001379 -0.000000220 -0.000000607 13 6 0.000001386 -0.000000403 -0.000000588 14 6 -0.000001042 0.000002477 -0.000000354 15 6 0.000000136 -0.000001350 0.000000907 16 6 0.000000570 0.000000320 -0.000000179 17 6 0.000000005 -0.000000977 -0.000000264 18 6 -0.000000297 -0.000000277 0.000000812 19 6 0.000000365 0.000000867 -0.000000039 20 6 -0.000001513 -0.000000610 -0.000001421 21 6 0.000000319 -0.000000413 -0.000000033 22 6 0.000000467 -0.000000739 -0.000000719 23 6 0.000000573 -0.000000668 -0.000000866 24 6 0.000000247 0.000001301 -0.000001118 25 6 0.000000028 -0.000000262 0.000000421 26 6 0.000000128 0.000000297 -0.000000006 27 6 0.000000131 0.000000102 -0.000000124 28 6 0.000000051 -0.000000104 -0.000000000 29 6 -0.000000143 -0.000000113 -0.000000103 30 6 -0.000000109 -0.000000130 0.000000111 31 6 -0.000000370 0.000000015 -0.000000008 32 1 -0.000000133 0.000000239 -0.000000105 33 1 0.000000685 0.000000210 0.000000063 34 1 -0.000000370 -0.000000482 -0.000000044 35 1 -0.000000528 -0.000000478 -0.000000411 36 1 -0.000000205 0.000000098 0.000000255 37 1 0.000000322 0.000000142 0.000000179 38 1 0.000000300 -0.000000042 0.000000089 39 1 0.000000179 -0.000000019 0.000000133 40 1 -0.000000322 0.000000071 -0.000000030 41 1 -0.000000191 0.000000005 -0.000000162 42 1 -0.000000783 0.000000597 -0.000000216 43 1 -0.000000043 0.000000152 0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002477 RMS 0.000000680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001744 RMS 0.000000310 Search for a local minimum. Step number 22 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -6.76D-10 DEPred=-5.78D-10 R= 1.17D+00 Trust test= 1.17D+00 RLast= 2.44D-04 DXMaxT set to 7.11D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 -1 -1 ITU= 0 0 Eigenvalues --- 0.00066 0.00314 0.00533 0.00760 0.00846 Eigenvalues --- 0.01037 0.01294 0.01465 0.01468 0.01730 Eigenvalues --- 0.01757 0.01772 0.01944 0.01985 0.02009 Eigenvalues --- 0.02018 0.02083 0.02089 0.02117 0.02126 Eigenvalues --- 0.02130 0.02151 0.02158 0.02165 0.02196 Eigenvalues --- 0.02205 0.02261 0.02272 0.02391 0.02435 Eigenvalues --- 0.02483 0.03742 0.03882 0.04533 0.05087 Eigenvalues --- 0.05549 0.05614 0.06975 0.07109 0.07622 Eigenvalues --- 0.07824 0.08594 0.09284 0.12879 0.15247 Eigenvalues --- 0.15700 0.15951 0.15959 0.15993 0.16000 Eigenvalues --- 0.16002 0.16008 0.16025 0.16077 0.16337 Eigenvalues --- 0.16963 0.20316 0.20618 0.22038 0.22953 Eigenvalues --- 0.23165 0.23399 0.23541 0.23739 0.23989 Eigenvalues --- 0.24152 0.24528 0.24874 0.24943 0.24967 Eigenvalues --- 0.24995 0.25010 0.25491 0.25598 0.25864 Eigenvalues --- 0.26209 0.29114 0.31182 0.31995 0.33793 Eigenvalues --- 0.34387 0.34975 0.35005 0.35097 0.35345 Eigenvalues --- 0.35385 0.35395 0.35444 0.35538 0.35825 Eigenvalues --- 0.35834 0.35912 0.36084 0.38400 0.39717 Eigenvalues --- 0.40543 0.40687 0.41154 0.41872 0.42246 Eigenvalues --- 0.44087 0.44107 0.44256 0.44769 0.44806 Eigenvalues --- 0.45749 0.45984 0.46090 0.47098 0.47605 Eigenvalues --- 0.49139 0.49835 0.50363 0.51173 0.51677 Eigenvalues --- 0.53028 0.53286 0.54088 0.55020 0.55345 Eigenvalues --- 0.57296 0.62078 1.25602 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-7.28587318D-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= 6.62416054D-04 Quartic linear search produced a step of 0.05060. Iteration 1 RMS(Cart)= 0.00005230 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 3.39877 -0.00000 0.00000 -0.00000 -0.00000 3.39877 R2 3.23320 -0.00000 -0.00000 -0.00000 -0.00000 3.23320 R3 2.54830 -0.00000 0.00000 -0.00000 -0.00000 2.54830 R4 2.58684 0.00000 0.00000 0.00000 0.00000 2.58684 R5 1.83015 0.00000 -0.00000 0.00000 0.00000 1.83015 R6 2.69173 0.00000 0.00000 0.00000 0.00000 2.69173 R7 2.58199 -0.00000 -0.00000 -0.00000 -0.00000 2.58199 R8 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R9 2.57691 -0.00000 -0.00000 -0.00000 -0.00000 2.57691 R10 2.50139 0.00000 0.00000 0.00000 0.00000 2.50140 R11 2.56284 0.00000 -0.00000 0.00000 0.00000 2.56284 R12 2.72967 -0.00000 0.00000 0.00000 0.00000 2.72967 R13 2.53452 0.00000 0.00000 0.00000 0.00000 2.53453 R14 2.55202 -0.00000 -0.00000 -0.00000 -0.00000 2.55201 R15 2.19831 0.00000 0.00000 0.00000 0.00000 2.19831 R16 2.04277 0.00000 0.00000 0.00000 0.00000 2.04277 R17 2.04028 -0.00000 -0.00000 -0.00000 -0.00000 2.04028 R18 2.94079 0.00000 0.00000 0.00000 0.00000 2.94079 R19 2.05550 0.00000 -0.00000 -0.00000 -0.00000 2.05550 R20 2.06586 0.00000 -0.00000 -0.00000 -0.00000 2.06586 R21 2.97514 -0.00000 -0.00000 -0.00000 -0.00000 2.97514 R22 2.79677 0.00000 0.00000 0.00000 0.00000 2.79677 R23 2.64553 0.00000 0.00000 0.00000 0.00000 2.64553 R24 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R25 2.62843 -0.00000 -0.00000 -0.00000 -0.00000 2.62843 R26 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R27 2.64993 0.00000 -0.00000 0.00000 0.00000 2.64993 R28 2.59668 0.00000 0.00000 0.00000 0.00000 2.59668 R29 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 R30 2.57850 -0.00000 0.00000 -0.00000 -0.00000 2.57850 R31 2.62168 0.00000 -0.00000 -0.00000 -0.00000 2.62168 R32 2.04690 0.00000 -0.00000 0.00000 0.00000 2.04690 R33 2.64032 0.00000 0.00000 0.00000 0.00000 2.64032 R34 2.04194 -0.00000 -0.00000 -0.00000 -0.00000 2.04194 R35 2.78797 0.00000 0.00000 0.00000 0.00000 2.78797 R36 2.65499 -0.00000 0.00000 -0.00000 -0.00000 2.65499 R37 2.65613 0.00000 0.00000 -0.00000 -0.00000 2.65613 R38 2.62389 0.00000 0.00000 0.00000 0.00000 2.62389 R39 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R40 2.65490 -0.00000 -0.00000 -0.00000 -0.00000 2.65490 R41 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R42 2.65526 0.00000 -0.00000 0.00000 0.00000 2.65526 R43 2.70781 0.00000 0.00000 0.00000 0.00000 2.70781 R44 2.62353 0.00000 0.00000 0.00000 0.00000 2.62353 R45 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 A1 1.54725 0.00000 0.00000 0.00000 0.00000 1.54725 A2 1.89486 -0.00000 -0.00000 -0.00000 -0.00000 1.89486 A3 1.78903 -0.00000 0.00000 -0.00000 -0.00000 1.78903 A4 1.78196 -0.00000 0.00000 -0.00000 0.00000 1.78196 A5 1.91252 -0.00000 0.00000 -0.00000 -0.00000 1.91252 A6 2.10473 -0.00000 0.00000 -0.00000 -0.00000 2.10473 A7 2.25873 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00414 D99 0.00260 -0.00000 -0.00000 0.00000 0.00000 0.00260 D100 -3.13989 0.00000 -0.00000 0.00000 0.00000 -3.13989 D101 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D102 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 D103 0.00131 0.00000 -0.00000 0.00000 0.00000 0.00131 D104 -3.14093 -0.00000 0.00000 0.00000 0.00000 -3.14093 D105 -3.13938 0.00000 -0.00000 0.00000 0.00000 -3.13938 D106 0.00157 -0.00000 -0.00000 0.00000 0.00000 0.00157 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000310 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-7.208717D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.208043 5.309852 7.774258 2 9 0 -0.100078 7.436102 1.226477 3 9 0 2.961916 10.161401 4.845389 4 8 0 2.660637 5.909030 5.050515 5 1 0 1.706610 5.742409 5.046694 6 7 0 4.935975 6.140528 1.563499 7 7 0 4.867225 8.182298 2.562310 8 7 0 4.705158 7.188462 3.481843 9 7 0 1.855287 7.698321 8.789252 10 7 0 -0.101746 9.184254 16.008916 11 6 0 5.005101 7.499223 1.436906 12 6 0 4.737753 5.983867 2.859627 13 6 0 4.390200 7.502668 4.856107 14 6 0 2.875421 7.313025 5.158174 15 6 0 2.032342 8.105192 4.090304 16 6 0 1.286017 7.410487 3.131001 17 6 0 0.620531 8.121003 2.137567 18 6 0 0.623513 9.522982 2.108535 19 6 0 1.399239 10.161484 3.045937 20 6 0 2.110494 9.498389 4.003142 21 6 0 2.509530 7.828008 6.496560 22 6 0 2.180736 7.102602 7.632508 23 6 0 1.777697 5.474003 9.422031 24 6 0 1.639464 6.815318 9.787995 25 6 0 1.272059 7.303367 11.130911 26 6 0 1.173781 6.436055 12.231831 27 6 0 0.820816 6.915181 13.486341 28 6 0 0.559469 8.283921 13.665317 29 6 0 0.660107 9.160153 12.571511 30 6 0 1.013279 8.671783 11.320840 31 6 0 0.194711 8.781855 14.958469 32 1 0 5.166963 7.996385 0.490778 33 1 0 4.606417 5.053327 3.391166 34 1 0 1.267905 6.329292 3.092580 35 1 0 -0.022782 10.040792 1.403433 36 1 0 2.495683 8.903835 6.621715 37 1 0 1.632238 4.600543 10.041298 38 1 0 1.383302 5.377672 12.119473 39 1 0 0.748859 6.239528 14.331534 40 1 0 0.459822 10.216964 12.710429 41 1 0 1.093366 9.341844 10.473108 42 1 0 4.672474 8.538785 5.029112 43 1 0 4.949467 6.843810 5.525604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.260978 0.000000 3 F 5.717003 5.468051 0.000000 4 O 2.825355 4.957495 4.267962 0.000000 5 H 2.806803 4.552667 4.598239 0.968475 0.000000 6 N 6.834117 5.210942 5.552938 4.170135 4.766544 7 N 6.518174 5.197630 3.572044 4.028392 4.702628 8 N 5.309387 5.313971 3.706280 2.877107 3.678467 9 N 2.619052 7.815867 4.779691 4.222358 4.225451 10 N 9.389128 14.885448 11.617452 11.766241 11.631284 11 C 7.264909 5.109904 4.783257 4.591666 5.195864 12 C 5.568422 5.308556 4.954657 3.019934 3.745583 13 C 4.252747 5.774187 3.018107 2.359844 3.215041 14 C 3.361843 4.932239 2.866803 1.424403 1.960964 15 C 4.627776 3.632685 2.379550 2.477879 2.569733 16 C 5.179057 2.355659 3.649012 2.797944 2.574736 17 C 6.495772 1.348500 4.120389 4.188093 3.911559 18 C 7.236133 2.378378 3.655964 5.085840 4.909034 19 C 6.822720 3.603622 2.383272 4.867527 4.860630 20 C 5.636903 4.104818 1.368899 3.779305 3.919121 21 C 2.839809 5.893846 2.894087 2.407562 2.663928 22 C 1.798553 6.808125 4.211238 2.884720 2.959958 23 C 1.710935 8.633827 6.657306 4.480958 4.384138 24 C 2.577760 8.758480 6.113469 4.930301 4.861643 25 C 4.014635 9.999910 7.108570 6.390896 6.296279 26 C 4.712536 11.123877 8.463756 7.352537 7.238180 27 C 6.093388 12.305433 9.475670 8.692551 8.566660 28 C 6.802019 12.485133 9.332085 9.179860 9.058470 29 C 6.343073 11.500437 8.123657 8.434294 8.330607 30 C 5.030735 10.230476 6.924422 7.047239 6.958940 31 C 8.229289 13.800926 10.575205 10.606671 10.476991 32 H 8.307933 5.347605 5.339678 5.606240 6.149050 33 H 5.002949 5.702156 5.559816 2.696614 3.409470 34 H 4.882747 2.564907 4.541703 2.439227 2.086973 35 H 8.242923 2.611838 4.557415 6.129714 5.894085 36 H 3.785209 6.164479 2.225799 3.385962 3.619108 37 H 2.444206 9.420318 7.725844 5.260957 5.124008 38 H 4.423312 11.184584 8.848072 7.203061 7.089553 39 H 6.781695 13.186926 10.500746 9.481637 9.347335 40 H 7.176477 11.829110 8.253631 9.059590 8.961527 41 H 4.978279 9.516110 5.986182 6.606441 6.540487 42 H 4.902577 6.201064 2.364877 3.311127 4.076319 43 H 3.863273 6.658168 3.926762 2.517591 3.458115 6 7 8 9 10 6 N 0.000000 7 N 2.274022 0.000000 8 N 2.198064 1.363641 0.000000 9 N 8.008050 6.934033 6.045685 0.000000 10 N 15.598493 14.370310 13.565290 7.626371 0.000000 11 C 1.366330 1.323682 2.090049 8.001122 15.532633 12 C 1.320523 2.222219 1.356194 6.812372 14.372440 13 C 3.604797 2.439458 1.444481 4.683342 12.140448 14 C 4.306079 3.385473 2.484660 3.791287 11.406298 15 C 4.321543 3.221378 2.890426 4.719852 12.156152 16 C 4.170378 3.707311 3.444257 5.694095 13.073364 17 C 4.782770 4.268322 4.400100 6.778510 13.930776 18 C 5.507757 4.473526 4.898549 7.034105 13.923410 19 C 5.556456 4.022188 4.467434 6.265845 13.086129 20 C 5.020999 3.377522 3.512804 5.119788 12.211933 21 C 5.750679 4.600280 3.783956 2.387737 9.957062 22 C 6.734225 5.838653 4.858816 1.341214 8.927890 23 C 8.495616 7.995988 6.840704 2.313875 7.790079 24 C 8.886206 8.031040 7.021771 1.350467 6.880664 25 C 10.310764 9.333738 8.384964 2.445304 5.405554 26 C 11.316128 10.497168 9.465677 3.729493 4.842101 27 C 12.636803 11.718083 10.735585 4.872995 3.516134 28 C 13.046146 11.909822 11.049430 5.079181 2.596202 29 C 12.189238 10.901383 10.142587 4.227398 3.520903 30 C 10.816677 9.581459 8.790909 2.839990 4.846026 31 C 14.452730 13.261094 12.433663 6.480030 1.163294 32 H 2.155990 2.101345 3.132487 8.939839 16.431158 33 H 2.151971 3.247380 2.139339 6.610903 14.086837 34 H 3.978499 4.082882 3.564324 5.888237 13.298816 35 H 6.310860 5.358093 5.899914 7.972743 14.630791 36 H 6.259108 4.756427 4.205125 2.561560 9.743964 37 H 9.228180 8.901089 7.691984 3.348671 7.722019 38 H 11.163871 10.551920 9.429864 4.086386 5.641206 39 H 13.437427 12.619427 11.587432 5.836879 3.494074 40 H 12.684925 11.249418 10.600071 4.864824 3.501695 41 H 10.217397 8.841227 8.158424 2.473270 5.665537 42 H 4.222741 2.500025 2.053894 4.773005 11.990242 43 H 4.024060 3.252603 2.086967 4.577722 11.869805 11 12 13 14 15 11 C 0.000000 12 C 2.095689 0.000000 13 C 3.474054 2.532485 0.000000 14 C 4.291624 3.243186 1.556202 0.000000 15 C 4.030511 3.651552 2.551271 1.574375 0.000000 16 C 4.087715 3.744779 3.552526 2.577816 1.399956 17 C 4.483524 4.694703 4.688625 3.855052 2.409698 18 C 4.872884 5.478726 5.081215 4.388086 2.814665 19 C 4.762231 5.350968 4.392250 3.841143 2.391622 20 C 4.354420 4.534532 3.147620 2.587476 1.398107 21 C 5.651201 4.646839 2.516715 1.479987 2.468726 22 C 6.820544 5.529041 3.570740 2.578603 3.684347 23 C 8.847591 7.217135 5.638113 4.771528 5.951076 24 C 9.029724 7.634984 5.688806 4.817732 5.855067 25 C 10.389788 9.064560 7.009686 6.184210 7.126788 26 C 11.503902 10.037160 8.116916 7.328116 8.355095 27 C 12.768642 11.363837 9.357702 8.587086 9.548269 28 C 13.035084 11.811487 9.637792 8.870048 9.689281 29 C 12.067191 11.001667 8.728592 7.954689 8.656030 30 C 10.723884 9.627498 7.386691 6.579685 7.323945 31 C 14.408943 13.223083 11.013454 10.265936 11.043177 32 H 1.080985 3.137817 4.461302 5.244305 4.774335 33 H 3.156024 1.079670 2.862180 3.350358 4.053213 34 H 4.251662 3.494772 3.773005 2.796161 2.175692 35 H 5.633853 6.421980 6.151214 5.471597 3.897352 36 H 5.928942 5.263686 2.944458 2.194728 2.694542 37 H 9.685769 7.945704 6.550946 5.722584 6.917874 38 H 11.477614 9.867348 8.143312 7.377784 8.504597 39 H 13.637223 12.148304 10.229301 9.477616 10.488605 40 H 12.455440 11.543747 9.192695 8.444202 9.013266 41 H 10.017478 9.084198 6.767746 5.961573 6.568955 42 H 3.754367 3.352392 1.087726 2.179116 2.835430 43 H 4.141269 2.809227 1.093206 2.157969 3.487232 16 17 18 19 20 16 C 0.000000 17 C 1.390904 0.000000 18 C 2.438644 1.402283 0.000000 19 C 2.754639 2.365393 1.374102 0.000000 20 C 2.408262 2.756366 2.408579 1.364485 0.000000 21 C 3.605315 4.759725 5.068013 4.310992 3.027629 22 C 4.599878 5.802219 6.228760 5.568134 4.349371 23 C 6.600665 7.836393 8.438815 7.922770 6.758017 24 C 6.692886 7.827649 8.205955 7.530596 6.394159 25 C 8.000640 9.053909 9.313999 8.576236 7.505078 26 C 9.153537 10.248869 10.597785 9.915155 8.829873 27 C 10.377611 11.414412 11.674503 10.948749 9.912987 28 C 10.595403 11.529063 11.623191 10.816732 9.860945 29 C 9.621659 10.485638 10.469329 9.606537 8.696838 30 C 8.290882 9.208155 9.259753 8.416781 7.445527 31 C 11.956613 12.844983 12.878429 12.052497 11.144633 32 H 4.730306 4.837094 5.058713 5.041054 4.892312 33 H 4.080312 5.183573 6.122620 6.041393 5.134464 34 H 1.082030 2.131049 3.403417 3.834725 3.403272 35 H 3.408217 2.153693 1.087655 2.175898 3.406399 36 H 3.984779 4.923068 4.925155 3.945891 2.712709 37 H 7.467789 8.711266 9.390243 8.939431 7.789542 38 H 9.215988 10.380083 10.861848 10.257395 9.131481 39 H 11.274380 12.338933 12.656954 11.965343 10.915582 40 H 10.016205 10.779810 10.625844 9.710201 8.891453 41 H 7.594326 8.437729 8.379716 7.478518 6.551299 42 H 4.042768 4.995379 5.088467 4.156946 2.921848 43 H 4.413175 5.643554 6.129290 5.455256 4.174260 21 22 23 24 25 21 C 0.000000 22 C 1.387334 0.000000 23 C 3.825611 2.452992 0.000000 24 C 3.551915 2.240900 1.397199 0.000000 25 C 4.825329 3.620059 2.553922 1.475332 0.000000 26 C 6.051041 4.755210 3.030716 2.516553 1.404960 27 C 7.248589 6.012643 4.417152 3.789185 2.429477 28 C 7.443230 6.357579 5.233086 4.284485 2.809356 29 C 6.488452 5.562336 4.975534 3.768999 2.428470 30 C 5.120977 4.174815 3.796789 2.487606 1.405561 31 C 8.824518 7.773924 6.640774 5.717375 4.242264 32 H 6.569606 7.792349 9.880122 10.013811 11.351784 33 H 4.662538 5.298343 6.674575 7.268208 8.722631 34 H 3.921079 4.694913 6.407289 6.723307 8.097136 35 H 6.103192 7.231170 9.401872 9.136062 10.187931 36 H 1.083171 2.089338 4.485646 3.888489 4.938786 37 H 4.873535 3.516166 1.080547 2.229224 2.936366 38 H 6.236159 4.872796 2.727823 2.751042 2.167471 39 H 8.185967 6.904501 5.074225 4.665668 3.413133 40 H 6.965672 6.200490 5.919970 4.637173 3.412280 41 H 4.484434 3.776981 4.066112 2.674124 2.149424 42 H 2.708678 3.879310 6.088543 5.900547 7.093732 43 H 2.804406 3.488823 5.207556 5.396750 6.719672 26 27 28 29 30 26 C 0.000000 27 C 1.388503 0.000000 28 C 2.418030 1.404914 0.000000 29 C 2.792840 2.429535 1.405106 0.000000 30 C 2.419534 2.795011 2.419287 1.388314 0.000000 31 C 3.727721 2.458381 1.432909 2.461152 3.730216 32 H 12.499299 13.745642 13.959948 12.946437 11.618929 33 H 9.583960 10.941199 11.505333 10.803616 9.427810 34 H 9.140359 10.419857 10.775213 9.911273 8.558993 35 H 11.475195 12.509107 12.400782 11.223539 10.064918 36 H 6.269830 7.340505 7.331135 6.231783 4.932864 37 H 2.894429 4.228980 5.277463 5.304438 4.312230 38 H 1.084757 2.132757 3.393319 3.877436 3.409677 39 H 2.151263 1.084452 2.158532 3.411101 3.879441 40 H 3.877379 3.410884 2.158332 1.084556 2.150548 41 H 3.397526 3.878473 3.405062 2.150354 1.083534 42 H 8.278979 9.433774 9.569002 8.565803 7.279645 43 H 7.706851 8.967953 9.359537 8.567897 7.240153 31 32 33 34 35 31 C 0.000000 32 H 15.318431 0.000000 33 H 12.929330 4.169898 0.000000 34 H 12.164133 4.975060 3.586489 0.000000 35 H 13.615110 5.652078 7.089102 4.277186 0.000000 36 H 8.649325 6.748895 5.451427 4.537676 5.904727 37 H 6.612746 10.734918 7.298974 7.169798 10.341572 38 H 4.589238 12.506010 9.310049 9.077648 11.770950 39 H 2.676482 14.634642 11.661024 11.251291 13.497438 40 H 2.680206 13.281869 11.432675 10.405288 11.318662 41 H 4.608648 10.865145 8.993709 7.973589 9.164787 42 H 10.895025 4.597303 3.851707 4.497011 6.119395 43 H 10.739770 5.169643 2.807015 4.442773 7.206680 36 37 38 39 40 36 H 0.000000 37 H 5.563938 0.000000 38 H 6.625448 2.232646 0.000000 39 H 8.342137 4.676831 2.457342 0.000000 40 H 6.552975 6.327954 4.961934 4.304826 0.000000 41 H 4.122084 4.791323 4.302237 4.962913 2.484516 42 H 2.721776 7.062209 8.431163 10.354535 8.919941 43 H 3.386180 6.035540 7.638468 9.775207 9.119035 41 42 43 41 H 0.000000 42 H 6.564450 0.000000 43 H 6.751850 1.787784 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): 0.3319741 0.0572774 0.0543289 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 2799.1022625321 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2799.0539344406 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27449.chk" B after Tr= -0.000068 0.000038 -0.000018 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. SCF Done: E(RB3LYP) = -1754.77273048 A.U. after 5 cycles NFock= 5 Conv=0.96D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000076 0.000000524 0.000000612 2 9 0.000000022 -0.000000450 -0.000000023 3 9 0.000000157 0.000000457 0.000000402 4 8 0.000000314 -0.000000643 0.000000397 5 1 -0.000000380 -0.000000180 -0.000000209 6 7 0.000000158 0.000000654 0.000000285 7 7 -0.000000178 0.000000191 0.000000669 8 7 0.000000418 0.000001209 0.000000070 9 7 -0.000000074 -0.000000173 0.000000512 10 7 -0.000000162 -0.000000077 0.000000004 11 6 -0.000000004 -0.000000551 -0.000000131 12 6 -0.000000309 -0.000000418 -0.000000228 13 6 0.000000077 0.000000143 -0.000000364 14 6 -0.000000009 0.000000962 -0.000000126 15 6 0.000000398 -0.000000487 0.000000398 16 6 0.000000191 -0.000000211 0.000000078 17 6 -0.000000376 -0.000000223 -0.000000259 18 6 -0.000000312 -0.000000821 0.000000011 19 6 -0.000000127 0.000000987 0.000000045 20 6 -0.000000891 -0.000000894 -0.000000681 21 6 0.000000380 -0.000000206 -0.000000186 22 6 0.000000094 -0.000000493 -0.000000141 23 6 0.000000466 -0.000000234 -0.000000473 24 6 0.000000105 0.000000427 -0.000000384 25 6 0.000000030 -0.000000182 0.000000207 26 6 0.000000175 0.000000121 -0.000000195 27 6 0.000000115 0.000000030 -0.000000085 28 6 -0.000000055 -0.000000091 0.000000092 29 6 -0.000000105 -0.000000034 -0.000000153 30 6 -0.000000094 -0.000000094 0.000000013 31 6 -0.000000130 0.000000070 -0.000000059 32 1 -0.000000045 0.000000311 -0.000000045 33 1 0.000000504 0.000000082 -0.000000064 34 1 0.000000004 -0.000000442 0.000000018 35 1 -0.000000378 -0.000000364 -0.000000173 36 1 -0.000000234 0.000000091 0.000000161 37 1 0.000000378 0.000000179 0.000000075 38 1 0.000000237 0.000000047 0.000000040 39 1 0.000000171 -0.000000003 0.000000048 40 1 -0.000000290 -0.000000010 -0.000000052 41 1 -0.000000190 -0.000000005 -0.000000032 42 1 -0.000000218 0.000000477 -0.000000080 43 1 0.000000090 0.000000327 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001209 RMS 0.000000341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000786 RMS 0.000000180 Search for a local minimum. Step number 23 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -4.59D-11 DEPred=-7.21D-11 R= 6.37D-01 Trust test= 6.37D-01 RLast= 2.09D-04 DXMaxT set to 7.11D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 -1 ITU= -1 0 0 Eigenvalues --- 0.00103 0.00285 0.00533 0.00650 0.00760 Eigenvalues --- 0.01040 0.01279 0.01466 0.01479 0.01730 Eigenvalues --- 0.01757 0.01780 0.01923 0.01950 0.02009 Eigenvalues --- 0.02019 0.02083 0.02089 0.02124 0.02128 Eigenvalues --- 0.02132 0.02152 0.02159 0.02166 0.02199 Eigenvalues --- 0.02218 0.02265 0.02281 0.02377 0.02409 Eigenvalues --- 0.02482 0.03719 0.03941 0.04601 0.05063 Eigenvalues --- 0.05517 0.05561 0.06986 0.07104 0.07621 Eigenvalues --- 0.07811 0.08625 0.09238 0.12881 0.15061 Eigenvalues --- 0.15714 0.15914 0.15961 0.15993 0.16000 Eigenvalues --- 0.16001 0.16009 0.16011 0.16081 0.16287 Eigenvalues --- 0.17440 0.19703 0.20661 0.22030 0.22646 Eigenvalues --- 0.22976 0.23376 0.23537 0.23734 0.23932 Eigenvalues --- 0.24011 0.24524 0.24879 0.24968 0.24979 Eigenvalues --- 0.25007 0.25114 0.25533 0.25551 0.25872 Eigenvalues --- 0.26184 0.29137 0.31036 0.32075 0.33560 Eigenvalues --- 0.34387 0.34987 0.35060 0.35150 0.35346 Eigenvalues --- 0.35385 0.35395 0.35439 0.35536 0.35788 Eigenvalues --- 0.35832 0.35917 0.36079 0.38717 0.39736 Eigenvalues --- 0.40528 0.40881 0.41273 0.41871 0.42132 Eigenvalues --- 0.43983 0.44139 0.44272 0.44772 0.44823 Eigenvalues --- 0.45707 0.45900 0.46034 0.46353 0.47617 Eigenvalues --- 0.49277 0.49801 0.50451 0.51141 0.51962 Eigenvalues --- 0.52790 0.53270 0.54358 0.54664 0.55288 Eigenvalues --- 0.57284 0.62609 1.25601 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-2.43883880D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03159582D-03 Quartic linear search produced a step of -0.17614. Iteration 1 RMS(Cart)= 0.00010813 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 3.39877 -0.00000 0.00000 -0.00000 -0.00000 3.39877 R2 3.23320 -0.00000 0.00000 -0.00000 -0.00000 3.23320 R3 2.54830 0.00000 0.00000 0.00000 0.00000 2.54830 R4 2.58684 0.00000 -0.00000 0.00000 0.00000 2.58685 R5 1.83015 0.00000 -0.00000 0.00000 0.00000 1.83015 R6 2.69173 0.00000 -0.00000 0.00000 0.00000 2.69174 R7 2.58199 -0.00000 0.00000 -0.00000 -0.00000 2.58199 R8 2.49543 -0.00000 -0.00000 0.00000 0.00000 2.49543 R9 2.57691 -0.00000 0.00000 -0.00000 -0.00000 2.57691 R10 2.50140 0.00000 -0.00000 0.00000 0.00000 2.50140 R11 2.56284 0.00000 -0.00000 0.00000 0.00000 2.56284 R12 2.72967 -0.00000 -0.00000 0.00000 0.00000 2.72967 R13 2.53453 0.00000 -0.00000 0.00000 0.00000 2.53453 R14 2.55201 -0.00000 0.00000 -0.00000 -0.00000 2.55201 R15 2.19831 0.00000 -0.00000 0.00000 0.00000 2.19831 R16 2.04277 0.00000 -0.00000 0.00000 0.00000 2.04277 R17 2.04028 0.00000 0.00000 -0.00000 -0.00000 2.04028 R18 2.94079 0.00000 -0.00000 0.00000 0.00000 2.94080 R19 2.05550 0.00000 0.00000 0.00000 0.00000 2.05550 R20 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R21 2.97514 -0.00000 0.00000 -0.00001 -0.00001 2.97513 R22 2.79677 -0.00000 -0.00000 0.00000 0.00000 2.79677 R23 2.64553 0.00000 -0.00000 0.00000 0.00000 2.64554 R24 2.64204 0.00000 -0.00000 0.00000 0.00000 2.64204 R25 2.62843 0.00000 0.00000 -0.00000 -0.00000 2.62843 R26 2.04474 0.00000 -0.00000 0.00000 0.00000 2.04474 R27 2.64993 0.00000 -0.00000 0.00000 0.00000 2.64993 R28 2.59668 0.00000 -0.00000 0.00000 0.00000 2.59668 R29 2.05537 0.00000 -0.00000 0.00000 0.00000 2.05537 R30 2.57850 0.00000 0.00000 0.00000 0.00000 2.57850 R31 2.62168 -0.00000 0.00000 -0.00000 -0.00000 2.62168 R32 2.04690 0.00000 -0.00000 0.00000 0.00000 2.04690 R33 2.64032 -0.00000 -0.00000 0.00000 0.00000 2.64032 R34 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R35 2.78797 -0.00000 -0.00000 0.00000 0.00000 2.78797 R36 2.65499 -0.00000 0.00000 -0.00000 -0.00000 2.65499 R37 2.65613 -0.00000 0.00000 0.00000 0.00000 2.65613 R38 2.62389 -0.00000 -0.00000 -0.00000 -0.00000 2.62389 R39 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R40 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R41 2.04932 0.00000 -0.00000 0.00000 0.00000 2.04932 R42 2.65526 0.00000 -0.00000 -0.00000 -0.00000 2.65526 R43 2.70781 0.00000 -0.00000 0.00000 0.00000 2.70781 R44 2.62353 -0.00000 -0.00000 -0.00000 -0.00000 2.62353 R45 2.04951 0.00000 -0.00000 0.00000 0.00000 2.04951 R46 2.04758 0.00000 -0.00000 0.00000 -0.00000 2.04758 A1 1.54725 0.00000 -0.00000 0.00000 0.00000 1.54725 A2 1.89486 -0.00000 0.00000 -0.00000 -0.00000 1.89485 A3 1.78903 0.00000 0.00000 0.00000 0.00000 1.78903 A4 1.78196 -0.00000 -0.00000 0.00000 0.00000 1.78196 A5 1.91252 0.00000 0.00000 0.00000 0.00000 1.91252 A6 2.10473 -0.00000 0.00000 -0.00000 -0.00000 2.10473 A7 2.25873 0.00000 -0.00000 0.00000 0.00000 2.25873 A8 1.96730 -0.00000 0.00000 0.00000 0.00000 1.96730 A9 2.01431 0.00000 -0.00000 0.00000 -0.00000 2.01431 A10 2.14840 0.00000 0.00000 -0.00000 -0.00000 2.14840 A11 2.12046 -0.00000 -0.00000 0.00000 0.00000 2.12046 A12 1.92682 -0.00000 -0.00000 -0.00000 -0.00000 1.92682 A13 2.21897 -0.00000 -0.00000 0.00000 0.00000 2.21897 A14 2.13736 0.00000 0.00000 -0.00000 -0.00000 2.13736 A15 1.95024 0.00000 0.00000 -0.00000 -0.00000 1.95024 A16 1.87752 -0.00000 0.00000 -0.00000 -0.00000 1.87752 A17 1.91772 -0.00000 -0.00000 0.00000 0.00000 1.91772 A18 1.91538 -0.00000 0.00000 -0.00000 -0.00000 1.91538 A19 1.88142 -0.00000 0.00000 -0.00000 -0.00000 1.88142 A20 1.92189 0.00000 -0.00000 0.00000 0.00000 1.92189 A21 1.82577 0.00000 0.00000 -0.00000 -0.00000 1.82577 A22 1.94329 -0.00000 -0.00000 0.00000 0.00000 1.94329 A23 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A24 1.90527 -0.00000 -0.00000 0.00000 0.00000 1.90527 A25 1.95387 -0.00000 -0.00000 0.00000 0.00000 1.95387 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3.13542 D98 -0.00414 0.00000 0.00000 0.00001 0.00001 -0.00413 D99 0.00260 0.00000 -0.00000 -0.00000 -0.00000 0.00260 D100 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D101 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D102 -0.00034 0.00000 0.00000 -0.00000 0.00000 -0.00034 D103 0.00131 -0.00000 -0.00000 -0.00000 -0.00000 0.00131 D104 -3.14093 -0.00000 -0.00000 -0.00000 -0.00000 -3.14093 D105 -3.13938 -0.00000 -0.00000 -0.00000 -0.00000 -3.13939 D106 0.00157 0.00000 -0.00000 -0.00000 -0.00000 0.00156 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000676 0.000006 NO RMS Displacement 0.000108 0.000004 NO Predicted change in Energy=-5.401294D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.208078 5.309851 7.774268 2 9 0 -0.100069 7.436006 1.226482 3 9 0 2.961845 10.161402 4.845386 4 8 0 2.660689 5.909025 5.050533 5 1 0 1.706665 5.742381 5.046679 6 7 0 4.935987 6.140586 1.563489 7 7 0 4.867212 8.182351 2.562307 8 7 0 4.705167 7.188511 3.481838 9 7 0 1.855285 7.698316 8.789254 10 7 0 -0.101725 9.184274 16.008917 11 6 0 5.005092 7.499282 1.436900 12 6 0 4.737773 5.983918 2.859618 13 6 0 4.390209 7.502710 4.856104 14 6 0 2.875435 7.313028 5.158179 15 6 0 2.032330 8.105164 4.090309 16 6 0 1.286026 7.410436 3.131006 17 6 0 0.620520 8.120930 2.137570 18 6 0 0.623462 9.522910 2.108535 19 6 0 1.399171 10.161439 3.045933 20 6 0 2.110441 9.498364 4.003140 21 6 0 2.509533 7.828008 6.496564 22 6 0 2.180748 7.102599 7.632512 23 6 0 1.777721 5.474000 9.422036 24 6 0 1.639465 6.815314 9.787997 25 6 0 1.272055 7.303364 11.130912 26 6 0 1.173589 6.436026 12.231795 27 6 0 0.820630 6.915158 13.486304 28 6 0 0.559476 8.283930 13.665317 29 6 0 0.660296 9.160187 12.571549 30 6 0 1.013461 8.671810 11.320878 31 6 0 0.194727 8.781869 14.958470 32 1 0 5.166939 7.996450 0.490772 33 1 0 4.606459 5.053375 3.391156 34 1 0 1.267939 6.329239 3.092587 35 1 0 -0.022848 10.040696 1.403429 36 1 0 2.495665 8.903835 6.621717 37 1 0 1.632288 4.600540 10.041309 38 1 0 1.382944 5.377614 12.119408 39 1 0 0.748526 6.239483 14.331468 40 1 0 0.460159 10.217022 12.710495 41 1 0 1.093686 9.341890 10.473173 42 1 0 4.672452 8.538837 5.029102 43 1 0 4.949496 6.843869 5.525600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.260963 0.000000 3 F 5.716997 5.468050 0.000000 4 O 2.825350 4.957501 4.267961 0.000000 5 H 2.806820 4.552644 4.598232 0.968476 0.000000 6 N 6.834134 5.210907 5.552931 4.170141 4.766519 7 N 6.518189 5.197629 3.572046 4.028402 4.702618 8 N 5.309404 5.313961 3.706280 2.877113 3.678456 9 N 2.619051 7.815865 4.779682 4.222355 4.225475 10 N 9.389132 14.885458 11.617429 11.766239 11.631318 11 C 7.264924 5.109887 4.783253 4.591675 5.195847 12 C 5.568439 5.308522 4.954651 3.019933 3.745557 13 C 4.252765 5.774184 3.018108 2.359847 3.215040 14 C 3.361846 4.932240 2.866799 1.424405 1.960966 15 C 4.627766 3.632686 2.379549 2.477880 2.569717 16 C 5.179046 2.355658 3.649011 2.797948 2.574713 17 C 6.495758 1.348500 4.120388 4.188098 3.911537 18 C 7.236118 2.378378 3.655963 5.085844 4.909014 19 C 6.822711 3.603624 2.383272 4.867532 4.860618 20 C 5.636895 4.104816 1.368900 3.779307 3.919109 21 C 2.839809 5.893849 2.894080 2.407561 2.663945 22 C 1.798552 6.808121 4.211230 2.884715 2.959979 23 C 1.710933 8.633810 6.657297 4.480951 4.384156 24 C 2.577760 8.758469 6.113460 4.930297 4.861666 25 C 4.014635 9.999903 7.108558 6.390892 6.296304 26 C 4.712535 11.123807 8.463764 7.352532 7.238176 27 C 6.093388 12.305373 9.475672 8.692546 8.566664 28 C 6.802022 12.485135 9.332066 9.179858 9.058500 29 C 6.343077 11.500500 8.123616 8.434294 8.330663 30 C 5.030738 10.230542 6.924382 7.047239 6.958998 31 C 8.229293 13.800933 10.575184 10.606669 10.477024 32 H 8.307947 5.347593 5.339675 5.606251 6.149034 33 H 5.002968 5.702118 5.559809 2.696607 3.409442 34 H 4.882740 2.564903 4.541706 2.439238 2.086950 35 H 8.242907 2.611835 4.557416 6.129718 5.894065 36 H 3.785208 6.164489 2.225792 3.385962 3.619123 37 H 2.444203 9.420303 7.725834 5.260949 5.124027 38 H 4.423311 11.184460 8.848103 7.203057 7.089523 39 H 6.781694 13.186828 10.500760 9.481631 9.347322 40 H 7.176482 11.829221 8.253572 9.059591 8.961599 41 H 4.978283 9.516236 5.986118 6.606444 6.540569 42 H 4.902594 6.201058 2.364877 3.311127 4.076318 43 H 3.863300 6.658164 3.926763 2.517590 3.458119 6 7 8 9 10 6 N 0.000000 7 N 2.274021 0.000000 8 N 2.198064 1.363640 0.000000 9 N 8.008054 6.934036 6.045693 0.000000 10 N 15.598492 14.370299 13.565286 7.626368 0.000000 11 C 1.366329 1.323682 2.090049 8.001125 15.532625 12 C 1.320524 2.222218 1.356195 6.812377 14.372442 13 C 3.604798 2.439456 1.444481 4.683351 12.140444 14 C 4.306076 3.385476 2.484662 3.791287 11.406295 15 C 4.321529 3.221382 2.890424 4.719847 12.156146 16 C 4.170352 3.707312 3.444250 5.694094 13.073368 17 C 4.782738 4.268321 4.400091 6.778506 13.930779 18 C 5.507727 4.473525 4.898540 7.034099 13.923405 19 C 5.556434 4.022188 4.467429 6.265840 13.086119 20 C 5.020984 3.377525 3.512803 5.119782 12.211921 21 C 5.750678 4.600281 3.783958 2.387737 9.957057 22 C 6.734230 5.838658 4.858824 1.341215 8.927890 23 C 8.495631 7.995999 6.840720 2.313874 7.790086 24 C 8.886216 8.031048 7.021784 1.350466 6.880666 25 C 10.310773 9.333743 8.384974 2.445303 5.405555 26 C 11.316168 10.497213 9.465729 3.729500 4.842101 27 C 12.636837 11.718119 10.735627 4.872999 3.516135 28 C 13.046149 11.909817 11.049432 5.079179 2.596202 29 C 12.189212 10.901340 10.142550 4.227389 3.520903 30 C 10.816651 9.581416 8.790871 2.839978 4.846026 31 C 14.452731 13.261085 12.433662 6.480028 1.163294 32 H 2.155990 2.101346 3.132487 8.939840 16.431147 33 H 2.151972 3.247380 2.139339 6.610911 14.086846 34 H 3.978480 4.082890 3.564323 5.888240 13.298827 35 H 6.310826 5.358091 5.899904 7.972738 14.630789 36 H 6.259104 4.756425 4.205125 2.561558 9.743952 37 H 9.228196 8.901099 7.691999 3.348670 7.722031 38 H 11.163944 10.552006 9.429959 4.086403 5.641204 39 H 13.437481 12.619487 11.587499 5.836886 3.494074 40 H 12.684877 11.249343 10.600004 4.864811 3.501696 41 H 10.217343 8.841144 8.158346 2.473247 5.665537 42 H 4.222740 2.500018 2.053893 4.773013 11.990233 43 H 4.024067 3.252601 2.086969 4.577735 11.869804 11 12 13 14 15 11 C 0.000000 12 C 2.095689 0.000000 13 C 3.474053 2.532486 0.000000 14 C 4.291625 3.243181 1.556204 0.000000 15 C 4.030507 3.651535 2.551271 1.574373 0.000000 16 C 4.087705 3.744751 3.552524 2.577816 1.399957 17 C 4.483509 4.694671 4.688621 3.855051 2.409698 18 C 4.872868 5.478699 5.081213 4.388084 2.814666 19 C 4.762219 5.350949 4.392250 3.841143 2.391627 20 C 4.354414 4.534517 3.147622 2.587474 1.398109 21 C 5.651201 4.646838 2.516718 1.479988 2.468725 22 C 6.820548 5.529045 3.570749 2.578603 3.684340 23 C 8.847604 7.217151 5.638129 4.771528 5.951064 24 C 9.029733 7.634996 5.688820 4.817733 5.855057 25 C 10.389794 9.064571 7.009696 6.184211 7.126780 26 C 11.503942 10.037206 8.116975 7.328128 8.355073 27 C 12.768675 11.363876 9.357749 8.587094 9.548248 28 C 13.035082 11.811493 9.637793 8.870046 9.689274 29 C 12.067156 11.001641 8.728549 7.954677 8.656037 30 C 10.723850 9.627470 7.386645 6.579673 7.323954 31 C 14.408938 13.223087 11.013452 10.265934 11.043171 32 H 1.080985 3.137817 4.461301 5.244306 4.774334 33 H 3.156024 1.079670 2.862181 3.350351 4.053193 34 H 4.251659 3.494749 3.773009 2.796168 2.175696 35 H 5.633834 6.421950 6.151212 5.471596 3.897354 36 H 5.928939 5.263682 2.944458 2.194729 2.694546 37 H 9.685781 7.945720 6.550960 5.722584 6.917862 38 H 11.477691 9.867431 8.143418 7.377809 8.504566 39 H 13.637277 12.148364 10.229375 9.477630 10.488577 40 H 12.455378 11.543696 9.192619 8.444182 9.013283 41 H 10.017411 9.084139 6.767652 5.961550 6.568980 42 H 3.754362 3.352393 1.087726 2.179114 2.835427 43 H 4.141271 2.809236 1.093206 2.157971 3.487231 16 17 18 19 20 16 C 0.000000 17 C 1.390904 0.000000 18 C 2.438644 1.402284 0.000000 19 C 2.754643 2.365396 1.374103 0.000000 20 C 2.408262 2.756364 2.408576 1.364485 0.000000 21 C 3.605318 4.759727 5.068013 4.310993 3.027627 22 C 4.599875 5.802215 6.228753 5.568130 4.349365 23 C 6.600652 7.836377 8.438797 7.922757 6.758006 24 C 6.692878 7.827638 8.205941 7.530585 6.394149 25 C 8.000635 9.053901 9.313987 8.576225 7.505068 26 C 9.153495 10.248813 10.597730 9.915122 8.829856 27 C 10.377576 11.414363 11.674454 10.948717 9.912969 28 C 10.595404 11.529061 11.623183 10.816721 9.860933 29 C 9.621695 10.485683 10.469364 9.606550 8.696833 30 C 8.290920 9.208204 9.259791 8.416797 7.445525 31 C 11.956616 12.844984 12.878423 12.052487 11.144621 32 H 4.730300 4.837082 5.058698 5.041042 4.892307 33 H 4.080280 5.183539 6.122591 6.041374 5.134449 34 H 1.082030 2.131047 3.403416 3.834730 3.403274 35 H 3.408217 2.153692 1.087655 2.175899 3.406398 36 H 3.984788 4.923077 4.925161 3.945897 2.712712 37 H 7.467777 8.711252 9.390227 8.939420 7.789531 38 H 9.215917 10.379988 10.861761 10.257348 9.131463 39 H 11.274324 12.338856 12.656880 11.965298 10.915560 40 H 10.016266 10.779891 10.625912 9.710231 8.891452 41 H 7.594402 8.437826 8.379801 7.478562 6.551305 42 H 4.042764 4.995373 5.088461 4.156942 2.921847 43 H 4.413172 5.643550 6.129287 5.455257 4.174262 21 22 23 24 25 21 C 0.000000 22 C 1.387334 0.000000 23 C 3.825610 2.452991 0.000000 24 C 3.551914 2.240901 1.397199 0.000000 25 C 4.825327 3.620060 2.553924 1.475332 0.000000 26 C 6.051052 4.755217 3.030712 2.516555 1.404960 27 C 7.248596 6.012648 4.417152 3.789187 2.429477 28 C 7.443226 6.357579 5.233093 4.284486 2.809357 29 C 6.488437 5.562331 4.975544 3.769000 2.428471 30 C 5.120960 4.174809 3.796799 2.487606 1.405561 31 C 8.824513 7.773924 6.640781 5.717377 4.242265 32 H 6.569606 7.792353 9.880134 10.013818 11.351787 33 H 4.662537 5.298348 6.674594 7.268223 8.722645 34 H 3.921087 4.694915 6.407281 6.723304 8.097136 35 H 6.103193 7.231164 9.401852 9.136047 10.187919 36 H 1.083171 2.089337 4.485643 3.888486 4.938782 37 H 4.873533 3.516164 1.080547 2.229225 2.936369 38 H 6.236185 4.872812 2.727810 2.751047 2.167472 39 H 8.185980 6.904508 5.074221 4.665670 3.413133 40 H 6.965648 6.200481 5.919982 4.637173 3.412280 41 H 4.484404 3.776968 4.066124 2.674122 2.149424 42 H 2.708679 3.879319 6.088561 5.900561 7.093742 43 H 2.804410 3.488836 5.207582 5.396771 6.719689 26 27 28 29 30 26 C 0.000000 27 C 1.388503 0.000000 28 C 2.418030 1.404914 0.000000 29 C 2.792840 2.429535 1.405106 0.000000 30 C 2.419533 2.795010 2.419287 1.388313 0.000000 31 C 3.727721 2.458381 1.432909 2.461153 3.730216 32 H 12.499335 13.745670 13.959943 12.946400 11.618894 33 H 9.584009 10.941241 11.505344 10.803598 9.427789 34 H 9.140319 10.419825 10.775220 9.911318 8.559041 35 H 11.475130 12.509049 12.400776 11.223586 10.064968 36 H 6.269843 7.340513 7.331126 6.231756 4.932836 37 H 2.894416 4.228976 5.277473 5.304457 4.312249 38 H 1.084757 2.132755 3.393318 3.877436 3.409677 39 H 2.151263 1.084452 2.158531 3.411101 3.879440 40 H 3.877379 3.410883 2.158332 1.084556 2.150548 41 H 3.397525 3.878472 3.405061 2.150354 1.083534 42 H 8.279048 9.433829 9.569000 8.565744 7.279584 43 H 7.706935 8.968022 9.359543 8.567844 7.240095 31 32 33 34 35 31 C 0.000000 32 H 15.318423 0.000000 33 H 12.929339 4.169899 0.000000 34 H 12.164143 4.975061 3.586459 0.000000 35 H 13.615106 5.652060 7.089070 4.277183 0.000000 36 H 8.649314 6.748892 5.451424 4.537688 5.904735 37 H 6.612758 10.734930 7.298992 7.169790 10.341554 38 H 4.589236 12.506082 9.310132 9.077572 11.770845 39 H 2.676481 14.634691 11.661086 11.251235 13.497349 40 H 2.680207 13.281805 11.432635 10.405360 11.318751 41 H 4.608648 10.865079 8.993660 7.973675 9.164892 42 H 10.895019 4.597297 3.851710 4.497013 6.119390 43 H 10.739772 5.169644 2.807026 4.442776 7.206678 36 37 38 39 40 36 H 0.000000 37 H 5.563935 0.000000 38 H 6.625479 2.232602 0.000000 39 H 8.342153 4.676819 2.457339 0.000000 40 H 6.552935 6.327979 4.961934 4.304826 0.000000 41 H 4.122033 4.791347 4.302237 4.962912 2.484516 42 H 2.721773 7.062224 8.431289 10.354624 8.919838 43 H 3.386180 6.035563 7.638618 9.775312 9.118937 41 42 43 41 H 0.000000 42 H 6.564326 0.000000 43 H 6.751730 1.787787 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): 0.3319750 0.0572773 0.0543290 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 2799.1028562828 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2799.0545281989 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27449.chk" B after Tr= 0.000150 -0.000088 0.000050 Rot= 1.000000 0.000002 -0.000001 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1754.77273048 A.U. after 6 cycles NFock= 6 Conv=0.88D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000376 0.000000087 -0.000000437 2 9 0.000000147 -0.000000361 0.000000142 3 9 -0.000000082 0.000000292 0.000000020 4 8 -0.000000661 0.000000050 -0.000000178 5 1 0.000000520 -0.000000163 0.000000142 6 7 -0.000000290 0.000000121 0.000000734 7 7 0.000000099 0.000000253 -0.000000142 8 7 -0.000000300 0.000000830 0.000000326 9 7 0.000000323 0.000000170 -0.000000897 10 7 -0.000000097 -0.000000086 -0.000000052 11 6 -0.000000003 0.000000241 -0.000000030 12 6 0.000000659 -0.000000171 -0.000000070 13 6 -0.000001084 0.000000451 -0.000000325 14 6 0.000000608 -0.000000295 0.000000400 15 6 -0.000000258 0.000000709 -0.000001016 16 6 0.000000001 -0.000000387 0.000000463 17 6 -0.000000237 0.000000286 -0.000000001 18 6 -0.000000171 -0.000000828 -0.000000284 19 6 -0.000000529 -0.000000409 0.000000183 20 6 -0.000000350 -0.000000980 -0.000000371 21 6 0.000000527 -0.000000119 -0.000000565 22 6 -0.000000128 0.000000331 0.000000515 23 6 0.000000237 -0.000000174 0.000000078 24 6 -0.000000003 0.000000042 0.000000580 25 6 0.000000042 0.000000093 -0.000000077 26 6 0.000000137 -0.000000060 0.000000134 27 6 0.000000097 0.000000124 0.000000122 28 6 -0.000000031 -0.000000029 0.000000174 29 6 -0.000000161 -0.000000038 -0.000000068 30 6 -0.000000197 0.000000206 -0.000000045 31 6 -0.000000208 0.000000012 -0.000000175 32 1 -0.000000058 0.000000276 0.000000150 33 1 0.000000293 0.000000007 -0.000000190 34 1 0.000000351 -0.000000067 0.000000113 35 1 -0.000000156 -0.000000370 0.000000154 36 1 -0.000000201 -0.000000094 0.000000117 37 1 0.000000325 -0.000000314 0.000000207 38 1 0.000000326 -0.000000077 0.000000094 39 1 0.000000214 -0.000000017 0.000000008 40 1 -0.000000287 -0.000000115 -0.000000090 41 1 -0.000000216 -0.000000047 -0.000000000 42 1 0.000000171 0.000000226 0.000000111 43 1 0.000000257 0.000000392 0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001084 RMS 0.000000335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000789 RMS 0.000000200 Search for a local minimum. Step number 24 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -7.05D-11 DEPred=-5.40D-11 R= 1.30D+00 Trust test= 1.30D+00 RLast= 3.58D-04 DXMaxT set to 7.11D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 ITU= -1 -1 0 0 Eigenvalues --- 0.00100 0.00333 0.00527 0.00632 0.00730 Eigenvalues --- 0.01039 0.01272 0.01462 0.01472 0.01730 Eigenvalues --- 0.01757 0.01779 0.01936 0.01947 0.02009 Eigenvalues --- 0.02019 0.02083 0.02089 0.02124 0.02127 Eigenvalues --- 0.02132 0.02149 0.02159 0.02167 0.02195 Eigenvalues --- 0.02223 0.02267 0.02285 0.02345 0.02415 Eigenvalues --- 0.02481 0.03786 0.03987 0.04620 0.05061 Eigenvalues --- 0.05548 0.05624 0.06980 0.07056 0.07603 Eigenvalues --- 0.07844 0.08612 0.09227 0.12870 0.15119 Eigenvalues --- 0.15658 0.15740 0.15979 0.15989 0.15996 Eigenvalues --- 0.16001 0.16003 0.16010 0.16080 0.16213 Eigenvalues --- 0.17272 0.19952 0.20809 0.22028 0.22574 Eigenvalues --- 0.22965 0.23333 0.23505 0.23729 0.23840 Eigenvalues --- 0.24015 0.24514 0.24873 0.24974 0.24986 Eigenvalues --- 0.25010 0.25149 0.25187 0.25575 0.25861 Eigenvalues --- 0.26176 0.29165 0.31028 0.32122 0.33749 Eigenvalues --- 0.34380 0.34973 0.34997 0.35087 0.35366 Eigenvalues --- 0.35384 0.35398 0.35438 0.35531 0.35830 Eigenvalues --- 0.35837 0.36000 0.36079 0.38504 0.39742 Eigenvalues --- 0.40527 0.40851 0.41211 0.41804 0.41881 Eigenvalues --- 0.43954 0.44196 0.44681 0.44782 0.44981 Eigenvalues --- 0.45382 0.45877 0.46207 0.46312 0.47618 Eigenvalues --- 0.49471 0.49877 0.50502 0.51199 0.51841 Eigenvalues --- 0.52884 0.53329 0.53793 0.54476 0.55314 Eigenvalues --- 0.57200 0.62287 1.25603 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.78773926D-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: 0.52643 0.47357 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004789 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 3.39877 -0.00000 0.00000 -0.00000 0.00000 3.39877 R2 3.23320 0.00000 0.00000 -0.00000 0.00000 3.23320 R3 2.54830 -0.00000 -0.00000 -0.00000 -0.00000 2.54830 R4 2.58685 0.00000 -0.00000 0.00000 -0.00000 2.58685 R5 1.83015 -0.00000 -0.00000 0.00000 -0.00000 1.83015 R6 2.69174 0.00000 -0.00000 0.00000 -0.00000 2.69173 R7 2.58199 0.00000 0.00000 -0.00000 0.00000 2.58199 R8 2.49543 -0.00000 -0.00000 -0.00000 -0.00000 2.49543 R9 2.57691 -0.00000 0.00000 -0.00000 0.00000 2.57691 R10 2.50140 -0.00000 -0.00000 -0.00000 -0.00000 2.50140 R11 2.56284 0.00000 -0.00000 0.00000 0.00000 2.56284 R12 2.72967 -0.00000 -0.00000 -0.00000 -0.00000 2.72967 R13 2.53453 -0.00000 -0.00000 -0.00000 -0.00000 2.53453 R14 2.55201 0.00000 0.00000 0.00000 0.00000 2.55201 R15 2.19831 -0.00000 -0.00000 -0.00000 -0.00000 2.19831 R16 2.04277 -0.00000 -0.00000 0.00000 -0.00000 2.04277 R17 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 R18 2.94080 -0.00000 -0.00000 -0.00000 -0.00000 2.94080 R19 2.05550 0.00000 -0.00000 0.00000 0.00000 2.05550 R20 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R21 2.97513 0.00000 0.00000 0.00000 0.00000 2.97514 R22 2.79677 -0.00000 -0.00000 -0.00000 -0.00000 2.79677 R23 2.64554 -0.00000 -0.00000 -0.00000 -0.00000 2.64553 R24 2.64204 -0.00000 -0.00000 -0.00000 -0.00000 2.64204 R25 2.62843 -0.00000 0.00000 0.00000 0.00000 2.62843 R26 2.04474 -0.00000 -0.00000 0.00000 -0.00000 2.04474 R27 2.64993 -0.00000 -0.00000 -0.00000 -0.00000 2.64993 R28 2.59668 -0.00000 -0.00000 0.00000 -0.00000 2.59668 R29 2.05537 -0.00000 -0.00000 -0.00000 -0.00000 2.05537 R30 2.57850 -0.00000 -0.00000 0.00000 -0.00000 2.57850 R31 2.62168 -0.00000 0.00000 -0.00000 0.00000 2.62168 R32 2.04690 -0.00000 -0.00000 0.00000 -0.00000 2.04690 R33 2.64032 0.00000 -0.00000 0.00000 -0.00000 2.64032 R34 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R35 2.78797 0.00000 -0.00000 0.00000 -0.00000 2.78797 R36 2.65499 0.00000 0.00000 -0.00000 0.00000 2.65499 R37 2.65613 0.00000 -0.00000 0.00000 -0.00000 2.65613 R38 2.62389 0.00000 0.00000 0.00000 0.00000 2.62389 R39 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R40 2.65490 -0.00000 -0.00000 0.00000 0.00000 2.65490 R41 2.04932 -0.00000 -0.00000 0.00000 0.00000 2.04932 R42 2.65526 0.00000 0.00000 0.00000 0.00000 2.65526 R43 2.70781 -0.00000 -0.00000 -0.00000 -0.00000 2.70781 R44 2.62353 -0.00000 0.00000 -0.00000 -0.00000 2.62353 R45 2.04951 -0.00000 -0.00000 0.00000 -0.00000 2.04951 R46 2.04758 -0.00000 0.00000 0.00000 0.00000 2.04758 A1 1.54725 0.00000 -0.00000 0.00000 -0.00000 1.54725 A2 1.89485 0.00000 0.00000 0.00000 0.00000 1.89486 A3 1.78903 0.00000 -0.00000 0.00000 0.00000 1.78903 A4 1.78196 -0.00000 -0.00000 -0.00000 -0.00000 1.78196 A5 1.91252 0.00000 -0.00000 0.00000 0.00000 1.91252 A6 2.10473 0.00000 0.00000 -0.00000 0.00000 2.10473 A7 2.25873 -0.00000 -0.00000 -0.00000 -0.00000 2.25873 A8 1.96730 0.00000 -0.00000 -0.00000 -0.00000 1.96730 A9 2.01431 0.00000 0.00000 -0.00000 -0.00000 2.01431 A10 2.14840 0.00000 0.00000 0.00000 0.00000 2.14840 A11 2.12046 -0.00000 -0.00000 -0.00000 -0.00000 2.12046 A12 1.92682 -0.00000 0.00000 -0.00000 -0.00000 1.92682 A13 2.21897 -0.00000 -0.00000 -0.00000 -0.00000 2.21897 A14 2.13736 0.00000 0.00000 0.00000 0.00000 2.13736 A15 1.95024 -0.00000 0.00000 0.00000 0.00000 1.95024 A16 1.87752 0.00000 0.00000 -0.00000 0.00000 1.87752 A17 1.91772 -0.00000 -0.00000 -0.00000 -0.00000 1.91772 A18 1.91538 0.00000 0.00000 0.00000 0.00000 1.91538 A19 1.88142 0.00000 0.00000 0.00000 0.00000 1.88142 A20 1.92189 -0.00000 -0.00000 -0.00000 -0.00000 1.92189 A21 1.82577 0.00000 0.00000 0.00000 0.00000 1.82577 A22 1.94329 -0.00000 -0.00000 -0.00000 -0.00000 1.94329 A23 1.95417 -0.00000 0.00000 -0.00000 0.00000 1.95417 A24 1.90527 -0.00000 -0.00000 0.00000 0.00000 1.90527 A25 1.95387 -0.00000 -0.00000 -0.00000 -0.00000 1.95387 A26 1.88169 0.00000 -0.00000 0.00000 0.00000 1.88169 A27 2.09506 -0.00000 -0.00000 -0.00000 -0.00000 2.09506 A28 2.11034 0.00000 0.00000 0.00000 0.00000 2.11034 A29 2.07324 0.00000 0.00000 0.00000 0.00000 2.07324 A30 2.08403 -0.00000 -0.00000 -0.00000 -0.00000 2.08403 A31 2.12835 -0.00000 -0.00000 0.00000 -0.00000 2.12834 A32 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A33 2.07007 -0.00000 0.00000 -0.00000 -0.00000 2.07007 A34 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 A35 2.12291 -0.00000 -0.00000 -0.00000 -0.00000 2.12291 A36 2.03941 -0.00000 -0.00000 0.00000 -0.00000 2.03941 A37 2.08074 0.00000 0.00000 0.00000 0.00000 2.08074 A38 2.16094 -0.00000 -0.00000 -0.00000 -0.00000 2.16094 A39 2.14960 0.00000 0.00000 -0.00000 0.00000 2.14960 A40 2.07036 0.00000 0.00000 -0.00000 0.00000 2.07036 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3.13749 -0.00000 -0.00000 -0.00000 -0.00000 3.13749 D77 -3.11524 0.00000 0.00001 0.00000 0.00001 -3.11523 D78 0.01208 -0.00000 0.00001 -0.00000 0.00001 0.01209 D79 -3.02443 0.00000 0.00008 0.00000 0.00008 -3.02435 D80 0.11620 0.00000 0.00008 0.00000 0.00008 0.11628 D81 0.13210 0.00000 0.00008 0.00000 0.00009 0.13219 D82 -3.01045 0.00000 0.00008 0.00000 0.00009 -3.01037 D83 -3.13671 0.00000 0.00000 0.00000 0.00000 -3.13671 D84 0.01638 0.00000 0.00001 0.00000 0.00001 0.01639 D85 0.00584 -0.00000 0.00000 0.00000 0.00000 0.00584 D86 -3.12426 0.00000 0.00001 0.00000 0.00001 -3.12425 D87 3.13705 -0.00000 -0.00000 -0.00000 -0.00000 3.13705 D88 -0.00391 0.00000 -0.00000 -0.00000 -0.00000 -0.00391 D89 -0.00547 -0.00000 -0.00000 0.00000 -0.00000 -0.00548 D90 3.13675 0.00000 -0.00000 0.00000 -0.00000 3.13675 D91 -0.00202 0.00000 -0.00000 0.00000 -0.00000 -0.00202 D92 -3.13965 0.00000 0.00000 -0.00000 0.00000 -3.13965 D93 3.12829 -0.00000 -0.00001 -0.00000 -0.00001 3.12828 D94 -0.00935 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000298 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-3.744615D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.208054 5.309851 7.774259 2 9 0 -0.100084 7.436044 1.226493 3 9 0 2.961885 10.161400 4.845383 4 8 0 2.660669 5.909026 5.050526 5 1 0 1.706644 5.742394 5.046682 6 7 0 4.935978 6.140564 1.563492 7 7 0 4.867222 8.182330 2.562310 8 7 0 4.705169 7.188490 3.481840 9 7 0 1.855294 7.698319 8.789253 10 7 0 -0.101738 9.184265 16.008914 11 6 0 5.005094 7.499260 1.436903 12 6 0 4.737766 5.983897 2.859620 13 6 0 4.390211 7.502691 4.856105 14 6 0 2.875436 7.313025 5.158177 15 6 0 2.032340 8.105174 4.090308 16 6 0 1.286021 7.410456 3.131010 17 6 0 0.620518 8.120959 2.137578 18 6 0 0.623476 9.522938 2.108545 19 6 0 1.399198 10.161457 3.045940 20 6 0 2.110468 9.498373 4.003141 21 6 0 2.509542 7.828007 6.496563 22 6 0 2.180748 7.102601 7.632509 23 6 0 1.777700 5.474001 9.422029 24 6 0 1.639464 6.815316 9.787994 25 6 0 1.272056 7.303367 11.130909 26 6 0 1.173673 6.436040 12.231808 27 6 0 0.820711 6.915169 13.486318 28 6 0 0.559472 8.283927 13.665314 29 6 0 0.660212 9.160173 12.571529 30 6 0 1.013380 8.671800 11.320858 31 6 0 0.194717 8.781864 14.958466 32 1 0 5.166946 7.996427 0.490775 33 1 0 4.606446 5.053353 3.391156 34 1 0 1.267924 6.329260 3.092590 35 1 0 -0.022832 10.040734 1.403444 36 1 0 2.495690 8.903834 6.621719 37 1 0 1.632246 4.600541 10.041297 38 1 0 1.383102 5.377641 12.119434 39 1 0 0.748672 6.239504 14.331494 40 1 0 0.460009 10.216998 12.710463 41 1 0 1.093544 9.341871 10.473142 42 1 0 4.672467 8.538814 5.029107 43 1 0 4.949490 6.843843 5.525601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.260953 0.000000 3 F 5.717001 5.468051 0.000000 4 O 2.825349 4.957496 4.267962 0.000000 5 H 2.806810 4.552643 4.598235 0.968476 0.000000 6 N 6.834127 5.210927 5.552925 4.170138 4.766525 7 N 6.518184 5.197641 3.572037 4.028399 4.702621 8 N 5.309400 5.313975 3.706276 2.877114 3.678462 9 N 2.619051 7.815857 4.779689 4.222355 4.225467 10 N 9.389130 14.885437 11.617444 11.766238 11.631304 11 C 7.264918 5.109903 4.783245 4.591671 5.195851 12 C 5.568434 5.308542 4.954648 3.019934 3.745567 13 C 4.252762 5.774190 3.018106 2.359848 3.215042 14 C 3.361844 4.932239 2.866802 1.424405 1.960966 15 C 4.627764 3.632685 2.379549 2.477879 2.569720 16 C 5.179039 2.355658 3.649012 2.797944 2.574714 17 C 6.495750 1.348500 4.120389 4.188093 3.911537 18 C 7.236112 2.378378 3.655964 5.085840 4.909014 19 C 6.822707 3.603624 2.383272 4.867529 4.860618 20 C 5.636894 4.104816 1.368900 3.779306 3.919111 21 C 2.839809 5.893846 2.894086 2.407561 2.663941 22 C 1.798552 6.808114 4.211235 2.884716 2.959972 23 C 1.710934 8.633800 6.657304 4.480951 4.384147 24 C 2.577760 8.758460 6.113467 4.930297 4.861657 25 C 4.014635 9.999892 7.108567 6.390892 6.296294 26 C 4.712535 11.123823 8.463764 7.352532 7.238179 27 C 6.093388 12.305384 9.475674 8.692546 8.566663 28 C 6.802020 12.485119 9.332079 9.179857 9.058488 29 C 6.343074 11.500457 8.123638 8.434292 8.330639 30 C 5.030736 10.230499 6.924404 7.047237 6.958974 31 C 8.229291 13.800914 10.575197 10.606668 10.477011 32 H 8.307941 5.347608 5.339664 5.606246 6.149036 33 H 5.002966 5.702140 5.559811 2.696614 3.409457 34 H 4.882731 2.564905 4.541705 2.439231 2.086950 35 H 8.242899 2.611837 4.557415 6.129714 5.894064 36 H 3.785207 6.164488 2.225799 3.385962 3.619121 37 H 2.444205 9.420288 7.725841 5.260949 5.124016 38 H 4.423311 11.184499 8.848092 7.203056 7.089537 39 H 6.781695 13.186855 10.500757 9.481631 9.347329 40 H 7.176479 11.829158 8.253603 9.059590 8.961568 41 H 4.978281 9.516167 5.986150 6.606442 6.540534 42 H 4.902591 6.201066 2.364875 3.311129 4.076320 43 H 3.863297 6.658170 3.926762 2.517594 3.458121 6 7 8 9 10 6 N 0.000000 7 N 2.274021 0.000000 8 N 2.198064 1.363640 0.000000 9 N 8.008048 6.934032 6.045688 0.000000 10 N 15.598491 14.370303 13.565288 7.626370 0.000000 11 C 1.366330 1.323682 2.090048 8.001120 15.532627 12 C 1.320523 2.222219 1.356195 6.812373 14.372442 13 C 3.604796 2.439456 1.444481 4.683345 12.140447 14 C 4.306073 3.385473 2.484661 3.791286 11.406296 15 C 4.321529 3.221380 2.890426 4.719847 12.156146 16 C 4.170363 3.707318 3.444259 5.694089 13.073358 17 C 4.782754 4.268331 4.400103 6.778500 13.930765 18 C 5.507741 4.473534 4.898551 7.034094 13.923394 19 C 5.556442 4.022192 4.467436 6.265837 13.086115 20 C 5.020984 3.377522 3.512804 5.119783 12.211924 21 C 5.750674 4.600276 3.783954 2.387737 9.957060 22 C 6.734225 5.838654 4.858820 1.341214 8.927890 23 C 8.495625 7.995995 6.840716 2.313875 7.790083 24 C 8.886210 8.031043 7.021779 1.350466 6.880665 25 C 10.310767 9.333739 8.384970 2.445304 5.405554 26 C 11.316149 10.497192 9.465706 3.729497 4.842101 27 C 12.636820 11.718101 10.735608 4.872998 3.516134 28 C 13.046146 11.909817 11.049431 5.079180 2.596202 29 C 12.189221 10.901357 10.142567 4.227393 3.520904 30 C 10.816660 9.581433 8.790888 2.839984 4.846027 31 C 14.452729 13.261087 12.433662 6.480029 1.163294 32 H 2.155990 2.101345 3.132487 8.939835 16.431148 33 H 2.151970 3.247381 2.139341 6.610910 14.086847 34 H 3.978489 4.082892 3.564330 5.888233 13.298814 35 H 6.310843 5.358102 5.899917 7.972731 14.630773 36 H 6.259100 4.756420 4.205120 2.561558 9.743958 37 H 9.228191 8.901097 7.691997 3.348671 7.722025 38 H 11.163911 10.551966 9.429917 4.086394 5.641205 39 H 13.437456 12.619458 11.587469 5.836882 3.494074 40 H 12.684896 11.249374 10.600034 4.864818 3.501696 41 H 10.217364 8.841179 8.158381 2.473259 5.665537 42 H 4.222740 2.500019 2.053893 4.773007 11.990238 43 H 4.024065 3.252601 2.086967 4.577728 11.869807 11 12 13 14 15 11 C 0.000000 12 C 2.095689 0.000000 13 C 3.474052 2.532485 0.000000 14 C 4.291621 3.243181 1.556202 0.000000 15 C 4.030504 3.651540 2.551271 1.574374 0.000000 16 C 4.087712 3.744765 3.552527 2.577816 1.399956 17 C 4.483521 4.694689 4.688627 3.855052 2.409698 18 C 4.872879 5.478714 5.081217 4.388085 2.814665 19 C 4.762224 5.350958 4.392253 3.841144 2.391625 20 C 4.354411 4.534521 3.147621 2.587475 1.398108 21 C 5.651196 4.646835 2.516713 1.479987 2.468725 22 C 6.820543 5.529043 3.570745 2.578602 3.684341 23 C 8.847598 7.217146 5.638126 4.771527 5.951064 24 C 9.029727 7.634992 5.688815 4.817732 5.855058 25 C 10.389789 9.064567 7.009693 6.184210 7.126780 26 C 11.503922 10.037186 8.116949 7.328121 8.355079 27 C 12.768658 11.363859 9.357729 8.587090 9.548254 28 C 13.035080 11.811491 9.637793 8.870047 9.689274 29 C 12.067168 11.001653 8.728569 7.954682 8.656031 30 C 10.723862 9.627483 7.386666 6.579678 7.323947 31 C 14.408938 13.223086 11.013453 10.265935 11.043171 32 H 1.080985 3.137817 4.461300 5.244302 4.774330 33 H 3.156024 1.079670 2.862183 3.350355 4.053202 34 H 4.251664 3.494761 3.773009 2.796164 2.175694 35 H 5.633849 6.421967 6.151217 5.471596 3.897353 36 H 5.928934 5.263679 2.944452 2.194728 2.694548 37 H 9.685777 7.945717 6.550959 5.722583 6.917861 38 H 11.477655 9.867394 8.143371 7.377796 8.504576 39 H 13.637251 12.148338 10.229343 9.477622 10.488585 40 H 12.455403 11.543719 9.192654 8.444191 9.013273 41 H 10.017438 9.084165 6.767695 5.961561 6.568966 42 H 3.754363 3.352393 1.087726 2.179114 2.835429 43 H 4.141270 2.809233 1.093206 2.157970 3.487232 16 17 18 19 20 16 C 0.000000 17 C 1.390904 0.000000 18 C 2.438644 1.402283 0.000000 19 C 2.754642 2.365395 1.374103 0.000000 20 C 2.408262 2.756364 2.408577 1.364485 0.000000 21 C 3.605315 4.759724 5.068011 4.310992 3.027629 22 C 4.599870 5.802209 6.228749 5.568127 4.349365 23 C 6.600646 7.836369 8.438790 7.922753 6.758007 24 C 6.692873 7.827631 8.205936 7.530582 6.394150 25 C 8.000628 9.053892 9.313980 8.576222 7.505070 26 C 9.153504 10.248825 10.597742 9.915129 8.829860 27 C 10.377583 11.414372 11.674463 10.948722 9.912974 28 C 10.595395 11.529049 11.623174 10.816717 9.860936 29 C 9.621671 10.485651 10.469336 9.606536 8.696833 30 C 8.290895 9.208170 9.259762 8.416782 7.445523 31 C 11.956606 12.844971 12.878413 12.052483 11.144624 32 H 4.730304 4.837094 5.058709 5.041047 4.892302 33 H 4.080297 5.183559 6.122608 6.041385 5.134456 34 H 1.082030 2.131049 3.403416 3.834728 3.403273 35 H 3.408217 2.153692 1.087655 2.175898 3.406398 36 H 3.984787 4.923076 4.925161 3.945897 2.712715 37 H 7.467768 8.711240 9.390217 8.939414 7.789531 38 H 9.215939 10.380018 10.861787 10.257361 9.131468 39 H 11.274339 12.338877 12.656900 11.965310 10.915567 40 H 10.016231 10.779844 10.625870 9.710209 8.891450 41 H 7.594361 8.437772 8.379752 7.478534 6.551300 42 H 4.042769 4.995381 5.088468 4.156948 2.921849 43 H 4.413175 5.643555 6.129292 5.455259 4.174262 21 22 23 24 25 21 C 0.000000 22 C 1.387334 0.000000 23 C 3.825610 2.452991 0.000000 24 C 3.551914 2.240900 1.397199 0.000000 25 C 4.825328 3.620060 2.553923 1.475332 0.000000 26 C 6.051046 4.755214 3.030714 2.516554 1.404960 27 C 7.248593 6.012645 4.417152 3.789186 2.429477 28 C 7.443228 6.357579 5.233090 4.284485 2.809356 29 C 6.488444 5.562333 4.975540 3.769000 2.428471 30 C 5.120968 4.174812 3.796795 2.487606 1.405561 31 C 8.824515 7.773924 6.640777 5.717376 4.242264 32 H 6.569600 7.792347 9.880128 10.013812 11.351782 33 H 4.662538 5.298349 6.674592 7.268221 8.722643 34 H 3.921082 4.694908 6.407272 6.723296 8.097127 35 H 6.103190 7.231157 9.401844 9.136039 10.187909 36 H 1.083171 2.089337 4.485644 3.888486 4.938783 37 H 4.873534 3.516165 1.080547 2.229225 2.936368 38 H 6.236172 4.872804 2.727817 2.751045 2.167471 39 H 8.185973 6.904504 5.074223 4.665669 3.413133 40 H 6.965660 6.200486 5.919976 4.637173 3.412280 41 H 4.484419 3.776975 4.066119 2.674123 2.149424 42 H 2.708675 3.879315 6.088557 5.900556 7.093738 43 H 2.804405 3.488832 5.207578 5.396765 6.719684 26 27 28 29 30 26 C 0.000000 27 C 1.388503 0.000000 28 C 2.418030 1.404914 0.000000 29 C 2.792840 2.429535 1.405106 0.000000 30 C 2.419534 2.795011 2.419287 1.388313 0.000000 31 C 3.727721 2.458381 1.432909 2.461152 3.730216 32 H 12.499316 13.745654 13.959942 12.946412 11.618905 33 H 9.583991 10.941227 11.505344 10.803610 9.427802 34 H 9.140328 10.419830 10.775208 9.911290 8.559012 35 H 11.475143 12.509059 12.400762 11.223549 10.064930 36 H 6.269836 7.340508 7.331130 6.231768 4.932849 37 H 2.894423 4.228979 5.277469 5.304448 4.312240 38 H 1.084757 2.132756 3.393319 3.877436 3.409677 39 H 2.151263 1.084452 2.158532 3.411101 3.879441 40 H 3.877379 3.410884 2.158332 1.084556 2.150548 41 H 3.397526 3.878472 3.405062 2.150354 1.083534 42 H 8.279018 9.433805 9.569001 8.565770 7.279612 43 H 7.706900 8.967994 9.359542 8.567870 7.240124 31 32 33 34 35 31 C 0.000000 32 H 15.318423 0.000000 33 H 12.929339 4.169898 0.000000 34 H 12.164130 4.975064 3.586475 0.000000 35 H 13.615091 5.652075 7.089089 4.277185 0.000000 36 H 8.649319 6.748887 5.451424 4.537685 5.904734 37 H 6.612753 10.734925 7.298992 7.169779 10.341542 38 H 4.589237 12.506048 9.310099 9.077596 11.770876 39 H 2.676482 14.634666 11.661063 11.251251 13.497372 40 H 2.680207 13.281828 11.432657 10.405321 11.318696 41 H 4.608648 10.865104 8.993686 7.973630 9.164830 42 H 10.895022 4.597298 3.851711 4.497015 6.119397 43 H 10.739773 5.169644 2.807025 4.442777 7.206682 36 37 38 39 40 36 H 0.000000 37 H 5.563936 0.000000 38 H 6.625463 2.232624 0.000000 39 H 8.342144 4.676825 2.457340 0.000000 40 H 6.552954 6.327967 4.961934 4.304826 0.000000 41 H 4.122056 4.791336 4.302237 4.962913 2.484516 42 H 2.721766 7.062223 8.431233 10.354584 8.919884 43 H 3.386173 6.035563 7.638554 9.775267 9.118983 41 42 43 41 H 0.000000 42 H 6.564382 0.000000 43 H 6.751786 1.787785 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): 0.3319743 0.0572774 0.0543290 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 2799.1029440099 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2799.0546159355 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27449.chk" B after Tr= -0.000070 0.000039 -0.000022 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. SCF Done: E(RB3LYP) = -1754.77273048 A.U. after 5 cycles NFock= 5 Conv=0.86D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000290 0.000000054 -0.000000126 2 9 0.000000011 -0.000000407 0.000000048 3 9 -0.000000257 0.000000096 -0.000000003 4 8 0.000000043 -0.000000099 0.000000068 5 1 0.000000402 -0.000000039 0.000000039 6 7 0.000000106 0.000000365 0.000000131 7 7 -0.000000073 0.000000088 0.000000192 8 7 -0.000000048 0.000000601 -0.000000099 9 7 0.000000036 0.000000083 -0.000000202 10 7 -0.000000115 -0.000000023 -0.000000036 11 6 0.000000009 -0.000000067 -0.000000195 12 6 0.000000293 0.000000064 -0.000000021 13 6 -0.000000119 0.000000208 -0.000000060 14 6 -0.000000120 0.000000207 0.000000120 15 6 -0.000000052 0.000000107 -0.000000191 16 6 0.000000028 -0.000000307 0.000000141 17 6 -0.000000108 -0.000000113 -0.000000064 18 6 -0.000000211 -0.000000366 -0.000000022 19 6 -0.000000316 -0.000000360 0.000000053 20 6 -0.000000354 -0.000000282 -0.000000308 21 6 0.000000078 -0.000000058 -0.000000017 22 6 0.000000090 0.000000090 -0.000000025 23 6 0.000000290 -0.000000224 -0.000000004 24 6 0.000000076 0.000000263 0.000000217 25 6 0.000000046 0.000000041 -0.000000033 26 6 0.000000135 -0.000000052 0.000000079 27 6 0.000000058 0.000000088 0.000000127 28 6 -0.000000047 0.000000016 0.000000024 29 6 -0.000000156 -0.000000042 -0.000000023 30 6 -0.000000127 0.000000108 -0.000000001 31 6 -0.000000168 -0.000000073 -0.000000077 32 1 -0.000000090 0.000000203 0.000000074 33 1 0.000000254 0.000000210 0.000000005 34 1 0.000000171 -0.000000123 0.000000000 35 1 -0.000000253 -0.000000432 -0.000000004 36 1 -0.000000155 -0.000000034 -0.000000023 37 1 0.000000340 -0.000000130 0.000000198 38 1 0.000000289 -0.000000044 0.000000052 39 1 0.000000187 -0.000000003 0.000000034 40 1 -0.000000274 -0.000000081 -0.000000070 41 1 -0.000000186 -0.000000039 -0.000000051 42 1 -0.000000132 0.000000194 0.000000003 43 1 0.000000133 0.000000315 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000601 RMS 0.000000173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000369 RMS 0.000000063 Search for a local minimum. Step number 25 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -3.91D-11 DEPred=-3.74D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.73D-04 DXMaxT set to 7.11D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 ITU= 1 -1 -1 0 0 Eigenvalues --- 0.00156 0.00314 0.00542 0.00694 0.00791 Eigenvalues --- 0.01034 0.01286 0.01450 0.01468 0.01731 Eigenvalues --- 0.01759 0.01791 0.01948 0.01954 0.02009 Eigenvalues --- 0.02020 0.02083 0.02089 0.02117 0.02127 Eigenvalues --- 0.02135 0.02156 0.02160 0.02168 0.02203 Eigenvalues --- 0.02224 0.02269 0.02300 0.02381 0.02430 Eigenvalues --- 0.02489 0.03765 0.04013 0.04739 0.05107 Eigenvalues --- 0.05539 0.05646 0.07014 0.07072 0.07624 Eigenvalues --- 0.07812 0.08654 0.09295 0.12851 0.14459 Eigenvalues --- 0.15425 0.15776 0.15982 0.15991 0.16000 Eigenvalues --- 0.16002 0.16010 0.16012 0.16087 0.16236 Eigenvalues --- 0.16895 0.20103 0.20247 0.22036 0.22663 Eigenvalues --- 0.22956 0.23391 0.23591 0.23705 0.23844 Eigenvalues --- 0.24023 0.24503 0.24826 0.24933 0.24984 Eigenvalues --- 0.25010 0.25163 0.25284 0.25622 0.25861 Eigenvalues --- 0.26194 0.29275 0.31206 0.31683 0.33950 Eigenvalues --- 0.34381 0.34883 0.35020 0.35209 0.35368 Eigenvalues --- 0.35390 0.35397 0.35447 0.35535 0.35808 Eigenvalues --- 0.35839 0.36005 0.36173 0.37783 0.39647 Eigenvalues --- 0.40550 0.40830 0.41126 0.41446 0.41930 Eigenvalues --- 0.43961 0.44214 0.44358 0.44777 0.44937 Eigenvalues --- 0.45486 0.45910 0.46158 0.46468 0.47637 Eigenvalues --- 0.49661 0.50080 0.50466 0.51545 0.52075 Eigenvalues --- 0.52942 0.53321 0.54444 0.55183 0.55655 Eigenvalues --- 0.56997 0.61713 1.25604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-3.00223276D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.56170298D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002021 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 3.39877 0.00000 0.00000 -0.00000 -0.00000 3.39877 R2 3.23320 0.00000 0.00000 0.00000 0.00000 3.23320 R3 2.54830 -0.00000 0.00000 -0.00000 -0.00000 2.54830 R4 2.58685 0.00000 0.00000 0.00000 0.00000 2.58685 R5 1.83015 -0.00000 0.00000 -0.00000 -0.00000 1.83015 R6 2.69173 0.00000 0.00000 0.00000 0.00000 2.69173 R7 2.58199 -0.00000 0.00000 -0.00000 -0.00000 2.58199 R8 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R9 2.57691 -0.00000 0.00000 -0.00000 -0.00000 2.57691 R10 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R11 2.56284 0.00000 0.00000 0.00000 0.00000 2.56284 R12 2.72967 -0.00000 0.00000 -0.00000 -0.00000 2.72967 R13 2.53453 -0.00000 0.00000 -0.00000 -0.00000 2.53453 R14 2.55201 0.00000 0.00000 0.00000 0.00000 2.55201 R15 2.19831 -0.00000 0.00000 -0.00000 -0.00000 2.19831 R16 2.04277 -0.00000 0.00000 -0.00000 -0.00000 2.04277 R17 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 R18 2.94080 -0.00000 0.00000 -0.00000 -0.00000 2.94079 R19 2.05550 -0.00000 0.00000 -0.00000 -0.00000 2.05550 R20 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R21 2.97514 -0.00000 0.00000 0.00000 0.00000 2.97514 R22 2.79677 -0.00000 0.00000 -0.00000 -0.00000 2.79677 R23 2.64553 -0.00000 0.00000 -0.00000 -0.00000 2.64553 R24 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R25 2.62843 0.00000 0.00000 0.00000 0.00000 2.62843 R26 2.04474 -0.00000 0.00000 -0.00000 -0.00000 2.04474 R27 2.64993 -0.00000 0.00000 -0.00000 -0.00000 2.64993 R28 2.59668 -0.00000 0.00000 -0.00000 -0.00000 2.59668 R29 2.05537 -0.00000 0.00000 -0.00000 -0.00000 2.05537 R30 2.57850 -0.00000 0.00000 -0.00000 -0.00000 2.57850 R31 2.62168 -0.00000 0.00000 -0.00000 -0.00000 2.62168 R32 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R33 2.64032 0.00000 0.00000 0.00000 0.00000 2.64032 R34 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R35 2.78797 0.00000 0.00000 0.00000 0.00000 2.78797 R36 2.65499 0.00000 0.00000 0.00000 0.00000 2.65499 R37 2.65613 0.00000 0.00000 0.00000 0.00000 2.65613 R38 2.62389 0.00000 0.00000 0.00000 0.00000 2.62389 R39 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R40 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R41 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R42 2.65526 0.00000 0.00000 -0.00000 -0.00000 2.65526 R43 2.70781 -0.00000 0.00000 -0.00000 -0.00000 2.70781 R44 2.62353 -0.00000 0.00000 -0.00000 -0.00000 2.62353 R45 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R46 2.04758 0.00000 0.00000 -0.00000 -0.00000 2.04758 A1 1.54725 0.00000 0.00000 0.00000 0.00000 1.54725 A2 1.89486 -0.00000 0.00000 -0.00000 -0.00000 1.89486 A3 1.78903 0.00000 0.00000 0.00000 0.00000 1.78903 A4 1.78196 0.00000 0.00000 0.00000 0.00000 1.78196 A5 1.91252 -0.00000 0.00000 -0.00000 -0.00000 1.91252 A6 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A7 2.25873 -0.00000 0.00000 -0.00000 -0.00000 2.25873 A8 1.96730 0.00000 0.00000 0.00000 0.00000 1.96730 A9 2.01431 0.00000 0.00000 -0.00000 -0.00000 2.01431 A10 2.14840 0.00000 0.00000 0.00000 0.00000 2.14840 A11 2.12046 -0.00000 0.00000 -0.00000 -0.00000 2.12046 A12 1.92682 -0.00000 0.00000 -0.00000 -0.00000 1.92682 A13 2.21897 -0.00000 0.00000 -0.00000 -0.00000 2.21897 A14 2.13736 0.00000 0.00000 0.00000 0.00000 2.13736 A15 1.95024 -0.00000 0.00000 0.00000 0.00000 1.95024 A16 1.87752 0.00000 0.00000 0.00000 0.00000 1.87752 A17 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A18 1.91538 -0.00000 0.00000 -0.00000 -0.00000 1.91538 A19 1.88142 0.00000 0.00000 0.00000 0.00000 1.88142 A20 1.92189 -0.00000 0.00000 -0.00000 -0.00000 1.92189 A21 1.82577 0.00000 0.00000 0.00000 0.00000 1.82577 A22 1.94329 -0.00000 0.00000 -0.00000 -0.00000 1.94329 A23 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A24 1.90527 -0.00000 0.00000 -0.00000 -0.00000 1.90527 A25 1.95387 -0.00000 0.00000 -0.00000 -0.00000 1.95387 A26 1.88169 0.00000 0.00000 0.00000 0.00000 1.88170 A27 2.09506 -0.00000 0.00000 -0.00000 -0.00000 2.09506 A28 2.11034 0.00000 0.00000 0.00000 0.00000 2.11034 A29 2.07324 0.00000 0.00000 0.00000 0.00000 2.07324 A30 2.08403 -0.00000 0.00000 -0.00000 -0.00000 2.08403 A31 2.12834 0.00000 0.00000 0.00000 0.00000 2.12835 A32 2.06811 0.00000 0.00000 -0.00000 -0.00000 2.06811 A33 2.07007 -0.00000 0.00000 -0.00000 -0.00000 2.07007 A34 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 A35 2.12291 -0.00000 0.00000 -0.00000 -0.00000 2.12291 A36 2.03941 -0.00000 0.00000 0.00000 0.00000 2.03941 A37 2.08074 0.00000 0.00000 0.00000 0.00000 2.08074 A38 2.16094 0.00000 0.00000 -0.00000 -0.00000 2.16094 A39 2.14960 0.00000 0.00000 -0.00000 -0.00000 2.14960 A40 2.07036 -0.00000 0.00000 -0.00000 -0.00000 2.07036 A41 2.11819 -0.00000 0.00000 -0.00000 -0.00000 2.11819 A42 2.09308 0.00000 0.00000 0.00000 0.00000 2.09308 A43 2.23586 -0.00000 0.00000 0.00000 0.00000 2.23586 A44 2.04121 0.00000 0.00000 0.00000 0.00000 2.04121 A45 2.00611 -0.00000 0.00000 -0.00000 -0.00000 2.00611 A46 1.95891 0.00000 0.00000 0.00000 0.00000 1.95891 A47 2.19214 -0.00000 0.00000 0.00000 0.00000 2.19214 A48 2.13110 -0.00000 0.00000 -0.00000 -0.00000 2.13110 A49 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.10395 0.00000 0.00000 -0.00000 -0.00000 2.10395 A51 2.23013 0.00000 0.00000 0.00000 0.00000 2.23013 A52 2.00223 -0.00000 0.00000 -0.00000 -0.00000 2.00223 A53 2.09056 0.00000 0.00000 -0.00000 -0.00000 2.09056 A54 2.19030 0.00000 0.00000 0.00000 0.00000 2.19030 A55 2.12524 0.00000 0.00000 0.00000 0.00000 2.12524 A56 2.08393 -0.00000 0.00000 -0.00000 -0.00000 2.08393 A57 2.07401 -0.00000 0.00000 -0.00000 -0.00000 2.07401 A58 2.10917 -0.00000 0.00000 0.00000 0.00000 2.10917 A59 2.10324 0.00000 0.00000 0.00000 0.00000 2.10324 A60 2.07072 0.00000 0.00000 -0.00000 -0.00000 2.07072 A61 2.09274 -0.00000 0.00000 0.00000 0.00000 2.09274 A62 2.10138 -0.00000 0.00000 -0.00000 -0.00000 2.10138 A63 2.08905 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-3.11932 D63 -3.11872 -0.00000 0.00000 -0.00000 -0.00000 -3.11872 D64 0.08969 -0.00000 0.00000 0.00000 0.00000 0.08969 D65 0.08538 0.00000 0.00000 0.00000 0.00000 0.08538 D66 -2.98940 0.00000 0.00000 0.00000 0.00000 -2.98940 D67 -0.03794 0.00000 0.00000 0.00000 0.00000 -0.03794 D68 3.03346 0.00000 0.00000 0.00000 0.00000 3.03346 D69 3.04134 0.00000 0.00000 0.00000 0.00000 3.04134 D70 -0.03953 -0.00000 0.00000 -0.00000 -0.00000 -0.03953 D71 0.06263 -0.00000 0.00000 -0.00000 -0.00000 0.06263 D72 -3.13178 -0.00000 0.00000 0.00000 0.00000 -3.13178 D73 -3.07481 -0.00000 0.00000 -0.00000 -0.00000 -3.07481 D74 0.01397 -0.00000 0.00000 -0.00000 -0.00000 0.01397 D75 0.01017 0.00000 0.00000 -0.00000 -0.00000 0.01017 D76 3.13749 -0.00000 0.00000 0.00000 0.00000 3.13749 D77 -3.11523 0.00000 0.00000 -0.00000 -0.00000 -3.11523 D78 0.01209 -0.00000 0.00000 -0.00000 -0.00000 0.01209 D79 -3.02435 -0.00000 0.00000 -0.00003 -0.00003 -3.02437 D80 0.11628 -0.00000 0.00000 -0.00003 -0.00003 0.11626 D81 0.13219 -0.00000 0.00000 -0.00003 -0.00003 0.13216 D82 -3.01037 -0.00000 0.00000 -0.00003 -0.00003 -3.01039 D83 -3.13671 0.00000 0.00000 -0.00000 -0.00000 -3.13671 D84 0.01639 -0.00000 0.00000 -0.00000 -0.00000 0.01638 D85 0.00584 0.00000 0.00000 -0.00000 -0.00000 0.00584 D86 -3.12425 -0.00000 0.00000 -0.00000 -0.00000 -3.12425 D87 3.13705 0.00000 0.00000 0.00000 0.00000 3.13705 D88 -0.00391 -0.00000 0.00000 0.00000 0.00000 -0.00391 D89 -0.00548 0.00000 0.00000 0.00000 0.00000 -0.00548 D90 3.13675 -0.00000 0.00000 0.00000 0.00000 3.13675 D91 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D92 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D93 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D94 -0.00935 0.00000 0.00000 0.00000 0.00000 -0.00935 D95 -0.00224 0.00000 0.00000 0.00000 0.00000 -0.00224 D96 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D97 3.13542 -0.00000 0.00000 0.00000 0.00000 3.13542 D98 -0.00414 0.00000 0.00000 0.00000 0.00000 -0.00414 D99 0.00260 0.00000 0.00000 -0.00000 -0.00000 0.00260 D100 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D101 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D102 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D103 0.00131 -0.00000 0.00000 -0.00000 -0.00000 0.00131 D104 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D105 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13939 D106 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00156 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-5.389764D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.208057 5.309851 7.774259 2 9 0 -0.100085 7.436025 1.226496 3 9 0 2.961873 10.161401 4.845380 4 8 0 2.660678 5.909025 5.050527 5 1 0 1.706653 5.742390 5.046682 6 7 0 4.935982 6.140576 1.563491 7 7 0 4.867220 8.182341 2.562310 8 7 0 4.705171 7.188500 3.481841 9 7 0 1.855297 7.698318 8.789253 10 7 0 -0.101732 9.184270 16.008914 11 6 0 5.005094 7.499272 1.436903 12 6 0 4.737772 5.983907 2.859620 13 6 0 4.390211 7.502699 4.856105 14 6 0 2.875438 7.313026 5.158177 15 6 0 2.032338 8.105170 4.090308 16 6 0 1.286023 7.410446 3.131011 17 6 0 0.620514 8.120945 2.137580 18 6 0 0.623465 9.522924 2.108545 19 6 0 1.399183 10.161447 3.045939 20 6 0 2.110458 9.498368 4.003139 21 6 0 2.509544 7.828007 6.496563 22 6 0 2.180750 7.102600 7.632509 23 6 0 1.777701 5.473999 9.422029 24 6 0 1.639464 6.815315 9.787994 25 6 0 1.272056 7.303366 11.130909 26 6 0 1.173638 6.436035 12.231802 27 6 0 0.820677 6.915165 13.486311 28 6 0 0.559473 8.283929 13.665314 29 6 0 0.660248 9.160180 12.571535 30 6 0 1.013415 8.671804 11.320865 31 6 0 0.194720 8.781868 14.958466 32 1 0 5.166943 7.996440 0.490775 33 1 0 4.606456 5.053362 3.391154 34 1 0 1.267931 6.329250 3.092592 35 1 0 -0.022847 10.040716 1.403445 36 1 0 2.495690 8.903833 6.621719 37 1 0 1.632250 4.600538 10.041297 38 1 0 1.383036 5.377630 12.119423 39 1 0 0.748610 6.239496 14.331482 40 1 0 0.460073 10.217009 12.710474 41 1 0 1.093605 9.341879 10.473153 42 1 0 4.672463 8.538823 5.029107 43 1 0 4.949494 6.843854 5.525601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.260946 0.000000 3 F 5.717002 5.468050 0.000000 4 O 2.825348 4.957495 4.267962 0.000000 5 H 2.806808 4.552639 4.598234 0.968476 0.000000 6 N 6.834129 5.210924 5.552921 4.170138 4.766523 7 N 6.518186 5.197644 3.572035 4.028401 4.702621 8 N 5.309403 5.313976 3.706274 2.877115 3.678461 9 N 2.619051 7.815857 4.779689 4.222354 4.225469 10 N 9.389131 14.885437 11.617442 11.766238 11.631308 11 C 7.264920 5.109904 4.783241 4.591672 5.195850 12 C 5.568437 5.308540 4.954646 3.019935 3.745565 13 C 4.252765 5.774190 3.018105 2.359848 3.215042 14 C 3.361844 4.932239 2.866802 1.424405 1.960966 15 C 4.627762 3.632685 2.379549 2.477879 2.569718 16 C 5.179035 2.355658 3.649011 2.797943 2.574711 17 C 6.495744 1.348500 4.120388 4.188093 3.911534 18 C 7.236106 2.378378 3.655963 5.085839 4.909010 19 C 6.822703 3.603623 2.383272 4.867529 4.860615 20 C 5.636892 4.104815 1.368900 3.779305 3.919109 21 C 2.839808 5.893846 2.894086 2.407561 2.663942 22 C 1.798552 6.808112 4.211236 2.884715 2.959973 23 C 1.710934 8.633793 6.657305 4.480951 4.384146 24 C 2.577760 8.758457 6.113468 4.930297 4.861658 25 C 4.014636 9.999889 7.108567 6.390892 6.296296 26 C 4.712537 11.123809 8.463768 7.352532 7.238176 27 C 6.093390 12.305372 9.475677 8.692547 8.566662 28 C 6.802022 12.485118 9.332077 9.179857 9.058491 29 C 6.343076 11.500467 8.123633 8.434292 8.330646 30 C 5.030737 10.230510 6.924399 7.047238 6.958981 31 C 8.229293 13.800913 10.575195 10.606668 10.477014 32 H 8.307942 5.347610 5.339660 5.606247 6.149035 33 H 5.002970 5.702136 5.559810 2.696615 3.409456 34 H 4.882726 2.564905 4.541705 2.439230 2.086947 35 H 8.242893 2.611837 4.557415 6.129713 5.894060 36 H 3.785207 6.164491 2.225800 3.385962 3.619122 37 H 2.444205 9.420281 7.725842 5.260949 5.124016 38 H 4.423313 11.184476 8.848101 7.203057 7.089530 39 H 6.781696 13.186836 10.500762 9.481632 9.347325 40 H 7.176480 11.829176 8.253593 9.059590 8.961578 41 H 4.978282 9.516189 5.986140 6.606442 6.540546 42 H 4.902593 6.201067 2.364875 3.311129 4.076319 43 H 3.863303 6.658170 3.926762 2.517594 3.458122 6 7 8 9 10 6 N 0.000000 7 N 2.274021 0.000000 8 N 2.198064 1.363640 0.000000 9 N 8.008047 6.934030 6.045687 0.000000 10 N 15.598489 14.370299 13.565286 7.626370 0.000000 11 C 1.366329 1.323682 2.090048 8.001118 15.532623 12 C 1.320523 2.222219 1.356195 6.812373 14.372441 13 C 3.604796 2.439455 1.444480 4.683344 12.140444 14 C 4.306072 3.385473 2.484660 3.791286 11.406295 15 C 4.321526 3.221380 2.890425 4.719847 12.156146 16 C 4.170359 3.707319 3.444259 5.694089 13.073358 17 C 4.782751 4.268334 4.400104 6.778500 13.930765 18 C 5.507738 4.473536 4.898551 7.034092 13.923392 19 C 5.556438 4.022193 4.467436 6.265836 13.086112 20 C 5.020980 3.377521 3.512802 5.119783 12.211923 21 C 5.750672 4.600275 3.783953 2.387737 9.957059 22 C 6.734224 5.838653 4.858820 1.341214 8.927890 23 C 8.495627 7.995997 6.840719 2.313875 7.790085 24 C 8.886211 8.031044 7.021780 1.350467 6.880666 25 C 10.310768 9.333739 8.384970 2.445304 5.405555 26 C 11.316156 10.497199 9.465715 3.729499 4.842101 27 C 12.636826 11.718107 10.735615 4.872999 3.516134 28 C 13.046145 11.909815 11.049430 5.079180 2.596202 29 C 12.189215 10.901347 10.142558 4.227392 3.520904 30 C 10.816654 9.581423 8.790879 2.839982 4.846027 31 C 14.452727 13.261084 12.433660 6.480029 1.163294 32 H 2.155990 2.101345 3.132486 8.939833 16.431144 33 H 2.151970 3.247381 2.139342 6.610911 14.086848 34 H 3.978485 4.082894 3.564329 5.888233 13.298815 35 H 6.310840 5.358104 5.899917 7.972729 14.630770 36 H 6.259097 4.756417 4.205118 2.561557 9.743955 37 H 9.228193 8.901100 7.692000 3.348672 7.722030 38 H 11.163924 10.551982 9.429934 4.086399 5.641204 39 H 13.437465 12.619469 11.587481 5.836884 3.494074 40 H 12.684885 11.249357 10.600019 4.864815 3.501696 41 H 10.217352 8.841161 8.158364 2.473255 5.665537 42 H 4.222739 2.500019 2.053893 4.773005 11.990233 43 H 4.024065 3.252600 2.086967 4.577728 11.869805 11 12 13 14 15 11 C 0.000000 12 C 2.095689 0.000000 13 C 3.474052 2.532485 0.000000 14 C 4.291620 3.243180 1.556201 0.000000 15 C 4.030502 3.651537 2.551271 1.574374 0.000000 16 C 4.087711 3.744762 3.552527 2.577816 1.399956 17 C 4.483522 4.694687 4.688627 3.855051 2.409697 18 C 4.872879 5.478711 5.081218 4.388085 2.814664 19 C 4.762223 5.350956 4.392253 3.841143 2.391625 20 C 4.354408 4.534518 3.147621 2.587475 1.398107 21 C 5.651194 4.646833 2.516712 1.479986 2.468726 22 C 6.820543 5.529042 3.570745 2.578602 3.684341 23 C 8.847600 7.217149 5.638128 4.771527 5.951063 24 C 9.029727 7.634993 5.688816 4.817733 5.855058 25 C 10.389789 9.064568 7.009693 6.184210 7.126780 26 C 11.503929 10.037195 8.116959 7.328124 8.355077 27 C 12.768663 11.363866 9.357736 8.587092 9.548252 28 C 13.035078 11.811491 9.637792 8.870046 9.689274 29 C 12.067160 11.001646 8.728559 7.954679 8.656033 30 C 10.723854 9.627476 7.386656 6.579675 7.323950 31 C 14.408935 13.223085 11.013451 10.265934 11.043171 32 H 1.080985 3.137817 4.461300 5.244301 4.774328 33 H 3.156024 1.079670 2.862184 3.350354 4.053200 34 H 4.251663 3.494758 3.773009 2.796164 2.175694 35 H 5.633849 6.421965 6.151217 5.471596 3.897352 36 H 5.928931 5.263677 2.944449 2.194728 2.694551 37 H 9.685780 7.945720 6.550962 5.722584 6.917860 38 H 11.477669 9.867410 8.143390 7.377802 8.504573 39 H 13.637260 12.148349 10.229356 9.477626 10.488582 40 H 12.455389 11.543708 9.192637 8.444187 9.013276 41 H 10.017423 9.084153 6.767675 5.961556 6.568972 42 H 3.754363 3.352393 1.087726 2.179114 2.835429 43 H 4.141270 2.809234 1.093206 2.157970 3.487232 16 17 18 19 20 16 C 0.000000 17 C 1.390905 0.000000 18 C 2.438644 1.402283 0.000000 19 C 2.754641 2.365395 1.374103 0.000000 20 C 2.408261 2.756364 2.408576 1.364485 0.000000 21 C 3.605316 4.759725 5.068012 4.310992 3.027629 22 C 4.599869 5.802208 6.228747 5.568126 4.349365 23 C 6.600642 7.836364 8.438785 7.922750 6.758005 24 C 6.692871 7.827628 8.205933 7.530580 6.394150 25 C 8.000627 9.053890 9.313977 8.576219 7.505069 26 C 9.153497 10.248814 10.597731 9.915122 8.829859 27 C 10.377576 11.414363 11.674453 10.948716 9.912972 28 C 10.595395 11.529048 11.623171 10.816715 9.860935 29 C 9.621677 10.485658 10.469341 9.606537 8.696833 30 C 8.290902 9.208178 9.259768 8.416784 7.445524 31 C 11.956606 12.844969 12.878410 12.052480 11.144622 32 H 4.730304 4.837094 5.058708 5.041045 4.892299 33 H 4.080294 5.183555 6.122605 6.041383 5.134453 34 H 1.082030 2.131049 3.403416 3.834728 3.403272 35 H 3.408217 2.153692 1.087655 2.175898 3.406397 36 H 3.984790 4.923079 4.925165 3.945900 2.712718 37 H 7.467764 8.711235 9.390212 8.939410 7.789529 38 H 9.215926 10.380000 10.861772 10.257352 9.131467 39 H 11.274329 12.338862 12.656886 11.965301 10.915565 40 H 10.016242 10.779857 10.625881 9.710214 8.891451 41 H 7.594374 8.437789 8.379766 7.478542 6.551302 42 H 4.042769 4.995382 5.088470 4.156949 2.921849 43 H 4.413175 5.643556 6.129292 5.455260 4.174262 21 22 23 24 25 21 C 0.000000 22 C 1.387334 0.000000 23 C 3.825610 2.452991 0.000000 24 C 3.551915 2.240901 1.397200 0.000000 25 C 4.825328 3.620060 2.553925 1.475332 0.000000 26 C 6.051049 4.755216 3.030715 2.516555 1.404961 27 C 7.248595 6.012647 4.417154 3.789187 2.429477 28 C 7.443227 6.357579 5.233092 4.284486 2.809357 29 C 6.488441 5.562332 4.975542 3.769000 2.428471 30 C 5.120965 4.174810 3.796797 2.487606 1.405561 31 C 8.824515 7.773924 6.640780 5.717377 4.242264 32 H 6.569598 7.792346 9.880129 10.013812 11.351782 33 H 4.662537 5.298350 6.674596 7.268223 8.722646 34 H 3.921083 4.694908 6.407268 6.723295 8.097127 35 H 6.103190 7.231155 9.401838 9.136035 10.187905 36 H 1.083171 2.089336 4.485644 3.888486 4.938782 37 H 4.873534 3.516166 1.080548 2.229226 2.936371 38 H 6.236178 4.872808 2.727816 2.751046 2.167472 39 H 8.185977 6.904507 5.074224 4.665670 3.413134 40 H 6.965655 6.200484 5.919979 4.637173 3.412280 41 H 4.484414 3.776972 4.066122 2.674123 2.149424 42 H 2.708672 3.879313 6.088559 5.900556 7.093737 43 H 2.804404 3.488833 5.207583 5.396768 6.719686 26 27 28 29 30 26 C 0.000000 27 C 1.388503 0.000000 28 C 2.418030 1.404914 0.000000 29 C 2.792840 2.429535 1.405106 0.000000 30 C 2.419534 2.795011 2.419287 1.388313 0.000000 31 C 3.727721 2.458381 1.432909 2.461152 3.730216 32 H 12.499322 13.745659 13.959939 12.946403 11.618896 33 H 9.584001 10.941235 11.505346 10.803606 9.427798 34 H 9.140320 10.419824 10.775209 9.911297 8.559020 35 H 11.475130 12.509046 12.400759 11.223556 10.064938 36 H 6.269839 7.340510 7.331128 6.231763 4.932844 37 H 2.894423 4.228980 5.277473 5.304453 4.312245 38 H 1.084757 2.132756 3.393319 3.877436 3.409678 39 H 2.151263 1.084452 2.158532 3.411101 3.879441 40 H 3.877379 3.410883 2.158332 1.084556 2.150548 41 H 3.397526 3.878473 3.405062 2.150354 1.083534 42 H 8.279028 9.433813 9.568998 8.565756 7.279597 43 H 7.706915 8.968005 9.359542 8.567858 7.240111 31 32 33 34 35 31 C 0.000000 32 H 15.318419 0.000000 33 H 12.929341 4.169898 0.000000 34 H 12.164131 4.975064 3.586471 0.000000 35 H 13.615088 5.652075 7.089085 4.277184 0.000000 36 H 8.649316 6.748884 5.451423 4.537688 5.904737 37 H 6.612757 10.734927 7.298996 7.169775 10.341535 38 H 4.589237 12.506061 9.310116 9.077583 11.770856 39 H 2.676482 14.634674 11.661075 11.251240 13.497354 40 H 2.680207 13.281814 11.432649 10.405333 11.318710 41 H 4.608648 10.865089 8.993676 7.973645 9.164848 42 H 10.895018 4.597298 3.851712 4.497015 6.119399 43 H 10.739772 5.169643 2.807027 4.442776 7.206683 36 37 38 39 40 36 H 0.000000 37 H 5.563936 0.000000 38 H 6.625470 2.232619 0.000000 39 H 8.342147 4.676825 2.457340 0.000000 40 H 6.552946 6.327973 4.961934 4.304826 0.000000 41 H 4.122047 4.791342 4.302238 4.962913 2.484516 42 H 2.721762 7.062226 8.431254 10.354598 8.919862 43 H 3.386170 6.035568 7.638581 9.775286 9.118962 41 42 43 41 H 0.000000 42 H 6.564355 0.000000 43 H 6.751761 1.787785 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): 0.3319742 0.0572773 0.0543290 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 2799.1030826886 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2799.0547546177 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27449.chk" B after Tr= 0.000026 -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. SCF Done: E(RB3LYP) = -1754.77273048 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000265 0.000000002 0.000000102 2 9 -0.000000023 -0.000000443 -0.000000005 3 9 -0.000000324 0.000000022 -0.000000056 4 8 0.000000126 -0.000000023 0.000000072 5 1 0.000000367 -0.000000046 0.000000035 6 7 0.000000208 0.000000146 -0.000000048 7 7 -0.000000087 0.000000188 0.000000099 8 7 -0.000000013 0.000000242 -0.000000143 9 7 -0.000000062 -0.000000095 0.000000210 10 7 -0.000000173 -0.000000023 -0.000000031 11 6 -0.000000015 0.000000185 -0.000000125 12 6 0.000000200 0.000000184 0.000000133 13 6 0.000000126 0.000000179 0.000000069 14 6 -0.000000096 -0.000000058 0.000000061 15 6 -0.000000010 -0.000000026 0.000000044 16 6 -0.000000040 -0.000000286 -0.000000026 17 6 -0.000000139 -0.000000340 -0.000000050 18 6 -0.000000316 -0.000000385 -0.000000170 19 6 -0.000000272 0.000000010 0.000000017 20 6 -0.000000121 -0.000000050 0.000000061 21 6 -0.000000088 -0.000000024 0.000000110 22 6 0.000000078 -0.000000042 0.000000010 23 6 0.000000228 0.000000147 0.000000088 24 6 0.000000086 0.000000032 -0.000000016 25 6 0.000000082 -0.000000012 -0.000000054 26 6 0.000000174 0.000000035 -0.000000037 27 6 0.000000120 -0.000000007 0.000000008 28 6 -0.000000047 -0.000000030 -0.000000074 29 6 -0.000000169 -0.000000055 -0.000000089 30 6 -0.000000105 -0.000000074 -0.000000011 31 6 -0.000000096 -0.000000049 0.000000001 32 1 -0.000000072 0.000000210 -0.000000049 33 1 0.000000237 0.000000262 0.000000068 34 1 0.000000149 -0.000000209 0.000000006 35 1 -0.000000340 -0.000000359 -0.000000113 36 1 -0.000000143 0.000000081 -0.000000085 37 1 0.000000396 0.000000137 0.000000002 38 1 0.000000279 0.000000112 0.000000066 39 1 0.000000197 0.000000041 0.000000020 40 1 -0.000000299 -0.000000068 -0.000000058 41 1 -0.000000209 -0.000000069 -0.000000006 42 1 -0.000000122 0.000000233 -0.000000034 43 1 0.000000065 0.000000323 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000443 RMS 0.000000154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000054 Search for a local minimum. Step number 26 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= 9.09D-13 DEPred=-5.39D-12 R=-1.69D-01 Trust test=-1.69D-01 RLast= 6.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= 0 1 -1 -1 0 0 Eigenvalues --- 0.00171 0.00404 0.00548 0.00595 0.00760 Eigenvalues --- 0.01031 0.01274 0.01454 0.01473 0.01730 Eigenvalues --- 0.01764 0.01829 0.01922 0.01958 0.02009 Eigenvalues --- 0.02020 0.02083 0.02087 0.02109 0.02127 Eigenvalues --- 0.02137 0.02155 0.02160 0.02168 0.02199 Eigenvalues --- 0.02256 0.02273 0.02350 0.02389 0.02486 Eigenvalues --- 0.02542 0.03710 0.04062 0.04793 0.05112 Eigenvalues --- 0.05483 0.05630 0.06995 0.07067 0.07624 Eigenvalues --- 0.07767 0.08686 0.09301 0.12803 0.14070 Eigenvalues --- 0.15242 0.15747 0.15978 0.15995 0.16002 Eigenvalues --- 0.16006 0.16014 0.16016 0.16077 0.16250 Eigenvalues --- 0.17208 0.19459 0.19864 0.22030 0.22338 Eigenvalues --- 0.22956 0.23396 0.23640 0.23782 0.23831 Eigenvalues --- 0.24027 0.24487 0.24837 0.24923 0.24987 Eigenvalues --- 0.25026 0.25275 0.25438 0.25652 0.25872 Eigenvalues --- 0.26231 0.29198 0.31115 0.31905 0.33823 Eigenvalues --- 0.34392 0.35007 0.35058 0.35181 0.35385 Eigenvalues --- 0.35393 0.35449 0.35463 0.35545 0.35819 Eigenvalues --- 0.35839 0.36096 0.36459 0.37740 0.39560 Eigenvalues --- 0.40430 0.40545 0.41112 0.41417 0.41944 Eigenvalues --- 0.43880 0.44244 0.44463 0.44802 0.45056 Eigenvalues --- 0.45525 0.46005 0.46137 0.46594 0.47700 Eigenvalues --- 0.49450 0.50425 0.50669 0.51810 0.52272 Eigenvalues --- 0.52916 0.53639 0.54611 0.55199 0.56165 Eigenvalues --- 0.57779 0.61881 1.25606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.93756394D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71353858D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001166 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 3.39877 -0.00000 0.00000 0.00000 0.00000 3.39877 R2 3.23320 -0.00000 0.00000 -0.00000 -0.00000 3.23320 R3 2.54830 0.00000 0.00000 0.00000 0.00000 2.54830 R4 2.58685 -0.00000 0.00000 0.00000 0.00000 2.58685 R5 1.83015 -0.00000 0.00000 -0.00000 -0.00000 1.83015 R6 2.69173 -0.00000 0.00000 0.00000 0.00000 2.69173 R7 2.58199 0.00000 0.00000 -0.00000 -0.00000 2.58199 R8 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R9 2.57691 -0.00000 0.00000 -0.00000 -0.00000 2.57691 R10 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R11 2.56284 -0.00000 0.00000 -0.00000 -0.00000 2.56284 R12 2.72967 0.00000 0.00000 0.00000 0.00000 2.72967 R13 2.53453 0.00000 0.00000 0.00000 0.00000 2.53453 R14 2.55201 -0.00000 0.00000 -0.00000 -0.00000 2.55201 R15 2.19831 0.00000 0.00000 0.00000 0.00000 2.19831 R16 2.04277 0.00000 0.00000 0.00000 0.00000 2.04277 R17 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 R18 2.94079 0.00000 0.00000 0.00000 0.00000 2.94079 R19 2.05550 -0.00000 0.00000 -0.00000 -0.00000 2.05550 R20 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R21 2.97514 0.00000 0.00000 -0.00000 -0.00000 2.97514 R22 2.79677 0.00000 0.00000 0.00000 0.00000 2.79677 R23 2.64553 0.00000 0.00000 0.00000 0.00000 2.64553 R24 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R25 2.62843 0.00000 0.00000 0.00000 0.00000 2.62843 R26 2.04474 0.00000 0.00000 -0.00000 -0.00000 2.04474 R27 2.64993 0.00000 0.00000 0.00000 0.00000 2.64993 R28 2.59668 0.00000 0.00000 0.00000 0.00000 2.59668 R29 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 R30 2.57850 0.00000 0.00000 0.00000 0.00000 2.57850 R31 2.62168 -0.00000 0.00000 -0.00000 -0.00000 2.62168 R32 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R33 2.64032 -0.00000 0.00000 -0.00000 -0.00000 2.64032 R34 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R35 2.78797 -0.00000 0.00000 -0.00000 -0.00000 2.78797 R36 2.65499 -0.00000 0.00000 -0.00000 -0.00000 2.65499 R37 2.65613 -0.00000 0.00000 -0.00000 -0.00000 2.65613 R38 2.62389 -0.00000 0.00000 -0.00000 -0.00000 2.62389 R39 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R40 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R41 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R42 2.65526 -0.00000 0.00000 -0.00000 -0.00000 2.65526 R43 2.70781 0.00000 0.00000 0.00000 0.00000 2.70781 R44 2.62353 -0.00000 0.00000 -0.00000 -0.00000 2.62353 R45 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 A1 1.54725 -0.00000 0.00000 -0.00000 -0.00000 1.54725 A2 1.89486 -0.00000 0.00000 -0.00000 -0.00000 1.89485 A3 1.78903 -0.00000 0.00000 -0.00000 -0.00000 1.78903 A4 1.78196 0.00000 0.00000 0.00000 0.00000 1.78196 A5 1.91252 0.00000 0.00000 0.00000 0.00000 1.91252 A6 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A7 2.25873 -0.00000 0.00000 -0.00000 -0.00000 2.25873 A8 1.96730 -0.00000 0.00000 -0.00000 -0.00000 1.96730 A9 2.01431 -0.00000 0.00000 -0.00000 -0.00000 2.01431 A10 2.14840 0.00000 0.00000 0.00000 0.00000 2.14840 A11 2.12046 0.00000 0.00000 -0.00000 -0.00000 2.12046 A12 1.92682 0.00000 0.00000 0.00000 0.00000 1.92682 A13 2.21897 0.00000 0.00000 0.00000 0.00000 2.21897 A14 2.13736 -0.00000 0.00000 -0.00000 -0.00000 2.13736 A15 1.95024 -0.00000 0.00000 -0.00000 -0.00000 1.95024 A16 1.87752 0.00000 0.00000 0.00000 0.00000 1.87752 A17 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A18 1.91538 0.00000 0.00000 -0.00000 -0.00000 1.91538 A19 1.88142 0.00000 0.00000 -0.00000 -0.00000 1.88142 A20 1.92189 -0.00000 0.00000 0.00000 0.00000 1.92189 A21 1.82577 -0.00000 0.00000 -0.00000 -0.00000 1.82577 A22 1.94329 0.00000 0.00000 0.00000 0.00000 1.94329 A23 1.95417 0.00000 0.00000 -0.00000 -0.00000 1.95417 A24 1.90527 -0.00000 0.00000 -0.00000 -0.00000 1.90527 A25 1.95387 0.00000 0.00000 0.00000 0.00000 1.95387 A26 1.88170 -0.00000 0.00000 0.00000 0.00000 1.88170 A27 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A28 2.11034 -0.00000 0.00000 -0.00000 -0.00000 2.11034 A29 2.07324 0.00000 0.00000 -0.00000 -0.00000 2.07324 A30 2.08403 0.00000 0.00000 0.00000 0.00000 2.08403 A31 2.12835 0.00000 0.00000 -0.00000 -0.00000 2.12834 A32 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A33 2.07007 -0.00000 0.00000 -0.00000 -0.00000 2.07007 A34 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 A35 2.12291 -0.00000 0.00000 0.00000 0.00000 2.12291 A36 2.03941 0.00000 0.00000 -0.00000 -0.00000 2.03941 A37 2.08074 0.00000 0.00000 0.00000 0.00000 2.08074 A38 2.16094 -0.00000 0.00000 0.00000 0.00000 2.16094 A39 2.14960 -0.00000 0.00000 -0.00000 -0.00000 2.14960 A40 2.07036 -0.00000 0.00000 -0.00000 -0.00000 2.07036 A41 2.11819 0.00000 0.00000 -0.00000 -0.00000 2.11819 A42 2.09308 -0.00000 0.00000 0.00000 0.00000 2.09308 A43 2.23586 0.00000 0.00000 -0.00000 -0.00000 2.23586 A44 2.04121 -0.00000 0.00000 -0.00000 -0.00000 2.04121 A45 2.00611 0.00000 0.00000 0.00000 0.00000 2.00611 A46 1.95891 0.00000 0.00000 0.00000 0.00000 1.95891 A47 2.19214 -0.00000 0.00000 -0.00000 -0.00000 2.19214 A48 2.13110 -0.00000 0.00000 -0.00000 -0.00000 2.13110 A49 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A50 2.10395 -0.00000 0.00000 0.00000 0.00000 2.10395 A51 2.23013 -0.00000 0.00000 -0.00000 -0.00000 2.23013 A52 2.00223 0.00000 0.00000 0.00000 0.00000 2.00223 A53 2.09056 0.00000 0.00000 0.00000 0.00000 2.09056 A54 2.19030 -0.00000 0.00000 -0.00000 -0.00000 2.19030 A55 2.12524 -0.00000 0.00000 -0.00000 -0.00000 2.12524 A56 2.08393 0.00000 0.00000 0.00000 0.00000 2.08393 A57 2.07401 0.00000 0.00000 0.00000 0.00000 2.07401 A58 2.10917 0.00000 0.00000 -0.00000 -0.00000 2.10917 A59 2.10324 -0.00000 0.00000 -0.00000 -0.00000 2.10324 A60 2.07072 0.00000 0.00000 0.00000 0.00000 2.07072 A61 2.09274 -0.00000 0.00000 -0.00000 -0.00000 2.09274 A62 2.10138 0.00000 0.00000 0.00000 0.00000 2.10138 A63 2.08905 0.00000 0.00000 0.00000 0.00000 2.08905 A64 2.08870 -0.00000 0.00000 0.00000 0.00000 2.08870 A65 2.09540 -0.00000 0.00000 -0.00000 -0.00000 2.09540 A66 2.09908 0.00000 0.00000 -0.00000 -0.00000 2.09908 A67 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A68 2.08831 0.00000 0.00000 -0.00000 -0.00000 2.08831 A69 2.10034 0.00000 0.00000 0.00000 0.00000 2.10034 A70 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A71 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A72 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A73 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 A74 3.14108 -0.00000 0.00000 -0.00000 -0.00000 3.14108 D1 -0.00486 -0.00000 0.00000 -0.00000 -0.00000 -0.00486 D2 3.08840 -0.00000 0.00000 -0.00000 -0.00000 3.08840 D3 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00283 D4 3.12390 0.00000 0.00000 -0.00000 -0.00000 3.12390 D5 -2.94009 0.00000 0.00000 -0.00000 -0.00000 -2.94009 D6 -0.88446 -0.00000 0.00000 -0.00000 -0.00000 -0.88446 D7 1.22355 -0.00000 0.00000 -0.00000 -0.00000 1.22355 D8 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0.00000 0.00000 0.00002 0.00002 0.13218 D82 -3.01039 0.00000 0.00000 0.00002 0.00002 -3.01038 D83 -3.13671 -0.00000 0.00000 0.00000 0.00000 -3.13671 D84 0.01638 0.00000 0.00000 0.00000 0.00000 0.01639 D85 0.00584 -0.00000 0.00000 0.00000 0.00000 0.00584 D86 -3.12425 0.00000 0.00000 0.00000 0.00000 -3.12425 D87 3.13705 -0.00000 0.00000 -0.00000 -0.00000 3.13705 D88 -0.00391 0.00000 0.00000 -0.00000 -0.00000 -0.00391 D89 -0.00548 -0.00000 0.00000 -0.00000 -0.00000 -0.00548 D90 3.13675 0.00000 0.00000 -0.00000 -0.00000 3.13675 D91 -0.00202 0.00000 0.00000 -0.00000 -0.00000 -0.00202 D92 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D93 3.12828 0.00000 0.00000 -0.00000 -0.00000 3.12828 D94 -0.00935 -0.00000 0.00000 -0.00000 -0.00000 -0.00935 D95 -0.00224 -0.00000 0.00000 -0.00000 -0.00000 -0.00224 D96 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D97 3.13542 -0.00000 0.00000 -0.00000 -0.00000 3.13542 D98 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00414 D99 0.00260 -0.00000 0.00000 0.00000 0.00000 0.00260 D100 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D101 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D102 -0.00034 -0.00000 0.00000 0.00000 0.00000 -0.00034 D103 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 D104 -3.14093 -0.00000 0.00000 0.00000 0.00000 -3.14093 D105 -3.13939 0.00000 0.00000 0.00000 0.00000 -3.13938 D106 0.00156 -0.00000 0.00000 0.00000 0.00000 0.00156 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.915343D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.208053 5.309852 7.774258 2 9 0 -0.100080 7.436035 1.226488 3 9 0 2.961874 10.161401 4.845381 4 8 0 2.660670 5.909026 5.050526 5 1 0 1.706645 5.742393 5.046680 6 7 0 4.935982 6.140569 1.563495 7 7 0 4.867223 8.182334 2.562312 8 7 0 4.705169 7.188495 3.481843 9 7 0 1.855293 7.698319 8.789253 10 7 0 -0.101731 9.184266 16.008916 11 6 0 5.005098 7.499264 1.436906 12 6 0 4.737768 5.983902 2.859623 13 6 0 4.390207 7.502696 4.856107 14 6 0 2.875433 7.313027 5.158177 15 6 0 2.032337 8.105173 4.090306 16 6 0 1.286023 7.410451 3.131007 17 6 0 0.620519 8.120952 2.137574 18 6 0 0.623473 9.522931 2.108540 19 6 0 1.399190 10.161452 3.045936 20 6 0 2.110461 9.498371 4.003138 21 6 0 2.509539 7.828008 6.496562 22 6 0 2.180746 7.102601 7.632509 23 6 0 1.777700 5.474001 9.422029 24 6 0 1.639464 6.815316 9.787994 25 6 0 1.272057 7.303366 11.130910 26 6 0 1.173659 6.436037 12.231806 27 6 0 0.820698 6.915167 13.486316 28 6 0 0.559475 8.283927 13.665316 29 6 0 0.660230 9.160176 12.571534 30 6 0 1.013397 8.671802 11.320863 31 6 0 0.194722 8.781865 14.958468 32 1 0 5.166951 7.996431 0.490778 33 1 0 4.606446 5.053358 3.391158 34 1 0 1.267929 6.329255 3.092587 35 1 0 -0.022835 10.040725 1.403438 36 1 0 2.495685 8.903834 6.621719 37 1 0 1.632249 4.600540 10.041297 38 1 0 1.383073 5.377635 12.119429 39 1 0 0.748647 6.239499 14.331490 40 1 0 0.460040 10.217002 12.710470 41 1 0 1.093572 9.341875 10.473148 42 1 0 4.672461 8.538820 5.029109 43 1 0 4.949488 6.843850 5.525604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.260953 0.000000 3 F 5.717001 5.468051 0.000000 4 O 2.825347 4.957496 4.267962 0.000000 5 H 2.806810 4.552642 4.598234 0.968476 0.000000 6 N 6.834125 5.210924 5.552925 4.170138 4.766524 7 N 6.518184 5.197642 3.572039 4.028401 4.702622 8 N 5.309399 5.313973 3.706276 2.877114 3.678461 9 N 2.619051 7.815862 4.779688 4.222354 4.225469 10 N 9.389131 14.885446 11.617443 11.766238 11.631308 11 C 7.264918 5.109904 4.783246 4.591672 5.195851 12 C 5.568433 5.308539 4.954648 3.019934 3.745565 13 C 4.252761 5.774189 3.018106 2.359848 3.215042 14 C 3.361843 4.932239 2.866801 1.424405 1.960966 15 C 4.627764 3.632685 2.379549 2.477879 2.569719 16 C 5.179039 2.355658 3.649012 2.797944 2.574713 17 C 6.495750 1.348500 4.120389 4.188093 3.911536 18 C 7.236111 2.378378 3.655964 5.085840 4.909012 19 C 6.822706 3.603624 2.383272 4.867529 4.860616 20 C 5.636894 4.104816 1.368900 3.779305 3.919109 21 C 2.839808 5.893847 2.894085 2.407561 2.663942 22 C 1.798552 6.808117 4.211235 2.884715 2.959974 23 C 1.710934 8.633802 6.657304 4.480950 4.384148 24 C 2.577760 8.758464 6.113467 4.930296 4.861659 25 C 4.014636 9.999897 7.108566 6.390892 6.296297 26 C 4.712536 11.123823 8.463765 7.352532 7.238180 27 C 6.093389 12.305386 9.475675 8.692546 8.566665 28 C 6.802021 12.485126 9.332078 9.179857 9.058491 29 C 6.343075 11.500470 8.123635 8.434292 8.330644 30 C 5.030737 10.230511 6.924401 7.047237 6.958979 31 C 8.229292 13.800922 10.575196 10.606668 10.477014 32 H 8.307940 5.347610 5.339666 5.606247 6.149037 33 H 5.002964 5.702134 5.559810 2.696612 3.409453 34 H 4.882731 2.564905 4.541705 2.439231 2.086950 35 H 8.242899 2.611837 4.557415 6.129714 5.894062 36 H 3.785207 6.164491 2.225799 3.385962 3.619121 37 H 2.444205 9.420290 7.725841 5.260949 5.124018 38 H 4.423312 11.184494 8.848096 7.203056 7.089536 39 H 6.781695 13.186853 10.500759 9.481631 9.347329 40 H 7.176480 11.829174 8.253598 9.059589 8.961574 41 H 4.978282 9.516184 5.986146 6.606442 6.540541 42 H 4.902590 6.201065 2.364875 3.311129 4.076319 43 H 3.863296 6.658169 3.926762 2.517594 3.458122 6 7 8 9 10 6 N 0.000000 7 N 2.274021 0.000000 8 N 2.198064 1.363640 0.000000 9 N 8.008047 6.934031 6.045685 0.000000 10 N 15.598488 14.370300 13.565285 7.626370 0.000000 11 C 1.366329 1.323682 2.090048 8.001119 15.532624 12 C 1.320523 2.222219 1.356195 6.812371 14.372438 13 C 3.604796 2.439455 1.444480 4.683343 12.140442 14 C 4.306072 3.385474 2.484660 3.791286 11.406296 15 C 4.321527 3.221381 2.890424 4.719849 12.156149 16 C 4.170360 3.707319 3.444257 5.694092 13.073363 17 C 4.782751 4.268333 4.400102 6.778504 13.930772 18 C 5.507739 4.473536 4.898550 7.034097 13.923400 19 C 5.556441 4.022195 4.467435 6.265840 13.086119 20 C 5.020983 3.377524 3.512803 5.119785 12.211927 21 C 5.750673 4.600277 3.783953 2.387737 9.957059 22 C 6.734223 5.838654 4.858819 1.341214 8.927890 23 C 8.495623 7.995995 6.840714 2.313875 7.790084 24 C 8.886209 8.031042 7.021777 1.350467 6.880665 25 C 10.310765 9.333738 8.384968 2.445304 5.405554 26 C 11.316150 10.497194 9.465707 3.729498 4.842101 27 C 12.636820 11.718102 10.735609 4.872998 3.516134 28 C 13.046144 11.909815 11.049428 5.079180 2.596202 29 C 12.189217 10.901352 10.142561 4.227393 3.520903 30 C 10.816656 9.581428 8.790882 2.839983 4.846026 31 C 14.452726 13.261085 12.433659 6.480029 1.163294 32 H 2.155990 2.101345 3.132486 8.939834 16.431146 33 H 2.151970 3.247381 2.139342 6.610907 14.086843 34 H 3.978484 4.082892 3.564327 5.888237 13.298820 35 H 6.310841 5.358104 5.899915 7.972735 14.630780 36 H 6.259099 4.756420 4.205119 2.561557 9.743956 37 H 9.228189 8.901097 7.691995 3.348671 7.722027 38 H 11.163914 10.551972 9.429922 4.086396 5.641205 39 H 13.437457 12.619461 11.587471 5.836883 3.494074 40 H 12.684889 11.249366 10.600025 4.864816 3.501696 41 H 10.217358 8.841171 8.158372 2.473257 5.665537 42 H 4.222740 2.500019 2.053893 4.773004 11.990233 43 H 4.024065 3.252600 2.086968 4.577724 11.869801 11 12 13 14 15 11 C 0.000000 12 C 2.095689 0.000000 13 C 3.474052 2.532485 0.000000 14 C 4.291622 3.243180 1.556202 0.000000 15 C 4.030504 3.651537 2.551270 1.574374 0.000000 16 C 4.087712 3.744761 3.552526 2.577816 1.399956 17 C 4.483522 4.694686 4.688626 3.855052 2.409698 18 C 4.872880 5.478711 5.081217 4.388085 2.814664 19 C 4.762226 5.350957 4.392253 3.841143 2.391625 20 C 4.354412 4.534519 3.147621 2.587475 1.398107 21 C 5.651196 4.646833 2.516712 1.479987 2.468727 22 C 6.820543 5.529041 3.570743 2.578602 3.684342 23 C 8.847597 7.217144 5.638124 4.771527 5.951065 24 C 9.029726 7.634989 5.688813 4.817732 5.855060 25 C 10.389788 9.064565 7.009690 6.184210 7.126782 26 C 11.503923 10.037187 8.116951 7.328122 8.355080 27 C 12.768659 11.363859 9.357729 8.587091 9.548256 28 C 13.035078 11.811488 9.637790 8.870046 9.689277 29 C 12.067164 11.001647 8.728562 7.954681 8.656035 30 C 10.723858 9.627478 7.386659 6.579677 7.323951 31 C 14.408935 13.223082 11.013450 10.265934 11.043174 32 H 1.080985 3.137817 4.461300 5.244302 4.774330 33 H 3.156024 1.079670 2.862183 3.350353 4.053198 34 H 4.251663 3.494756 3.773008 2.796164 2.175694 35 H 5.633849 6.421965 6.151216 5.471596 3.897352 36 H 5.928934 5.263678 2.944451 2.194728 2.694551 37 H 9.685777 7.945715 6.550958 5.722583 6.917862 38 H 11.477660 9.867398 8.143377 7.377798 8.504577 39 H 13.637253 12.148339 10.229346 9.477624 10.488586 40 H 12.455396 11.543712 9.192644 8.444189 9.013278 41 H 10.017431 9.084157 6.767684 5.961558 6.568972 42 H 3.754363 3.352393 1.087726 2.179114 2.835429 43 H 4.141270 2.809234 1.093206 2.157970 3.487232 16 17 18 19 20 16 C 0.000000 17 C 1.390905 0.000000 18 C 2.438644 1.402283 0.000000 19 C 2.754642 2.365395 1.374103 0.000000 20 C 2.408261 2.756364 2.408577 1.364485 0.000000 21 C 3.605317 4.759726 5.068013 4.310993 3.027630 22 C 4.599872 5.802212 6.228751 5.568128 4.349366 23 C 6.600648 7.836371 8.438792 7.922754 6.758008 24 C 6.692876 7.827634 8.205939 7.530584 6.394152 25 C 8.000632 9.053897 9.313984 8.576224 7.505072 26 C 9.153505 10.248826 10.597742 9.915129 8.829862 27 C 10.377584 11.414374 11.674464 10.948724 9.912976 28 C 10.595400 11.529055 11.623179 10.816721 9.860938 29 C 9.621679 10.485661 10.469345 9.606541 8.696836 30 C 8.290903 9.208180 9.259771 8.416787 7.445526 31 C 11.956611 12.844977 12.878418 12.052486 11.144626 32 H 4.730305 4.837096 5.058711 5.041049 4.892303 33 H 4.080292 5.183553 6.122603 6.041382 5.134453 34 H 1.082030 2.131049 3.403416 3.834728 3.403272 35 H 3.408217 2.153692 1.087655 2.175898 3.406397 36 H 3.984789 4.923079 4.925164 3.945900 2.712717 37 H 7.467770 8.711242 9.390219 8.939415 7.789532 38 H 9.215937 10.380015 10.861785 10.257360 9.131469 39 H 11.274339 12.338876 12.656899 11.965310 10.915568 40 H 10.016241 10.779857 10.625882 9.710217 8.891454 41 H 7.594372 8.437786 8.379765 7.478542 6.551304 42 H 4.042768 4.995380 5.088468 4.156948 2.921849 43 H 4.413175 5.643555 6.129291 5.455259 4.174262 21 22 23 24 25 21 C 0.000000 22 C 1.387334 0.000000 23 C 3.825610 2.452991 0.000000 24 C 3.551914 2.240900 1.397200 0.000000 25 C 4.825328 3.620060 2.553924 1.475332 0.000000 26 C 6.051048 4.755215 3.030714 2.516554 1.404960 27 C 7.248594 6.012646 4.417153 3.789186 2.429477 28 C 7.443227 6.357579 5.233091 4.284486 2.809357 29 C 6.488443 5.562333 4.975541 3.769000 2.428471 30 C 5.120967 4.174811 3.796796 2.487606 1.405561 31 C 8.824515 7.773924 6.640779 5.717376 4.242264 32 H 6.569601 7.792347 9.880127 10.013812 11.351782 33 H 4.662536 5.298346 6.674590 7.268218 8.722640 34 H 3.921084 4.694911 6.407274 6.723300 8.097132 35 H 6.103192 7.231160 9.401846 9.136043 10.187914 36 H 1.083171 2.089336 4.485644 3.888486 4.938782 37 H 4.873534 3.516165 1.080548 2.229226 2.936369 38 H 6.236175 4.872806 2.727817 2.751046 2.167472 39 H 8.185975 6.904505 5.074223 4.665670 3.413133 40 H 6.965658 6.200485 5.919978 4.637173 3.412280 41 H 4.484417 3.776973 4.066120 2.674123 2.149424 42 H 2.708673 3.879312 6.088555 5.900553 7.093735 43 H 2.804403 3.488829 5.207576 5.396762 6.719680 26 27 28 29 30 26 C 0.000000 27 C 1.388503 0.000000 28 C 2.418030 1.404914 0.000000 29 C 2.792840 2.429535 1.405106 0.000000 30 C 2.419534 2.795011 2.419287 1.388313 0.000000 31 C 3.727721 2.458381 1.432909 2.461152 3.730216 32 H 12.499318 13.745655 13.959940 12.946408 11.618901 33 H 9.583991 10.941226 11.505341 10.803605 9.427797 34 H 9.140329 10.419832 10.775214 9.911299 8.559021 35 H 11.475144 12.509061 12.400769 11.223560 10.064941 36 H 6.269837 7.340509 7.331129 6.231766 4.932846 37 H 2.894423 4.228979 5.277471 5.304451 4.312243 38 H 1.084757 2.132756 3.393319 3.877436 3.409678 39 H 2.151263 1.084452 2.158532 3.411101 3.879441 40 H 3.877379 3.410883 2.158332 1.084556 2.150548 41 H 3.397526 3.878473 3.405062 2.150354 1.083534 42 H 8.279020 9.433805 9.568997 8.565761 7.279602 43 H 7.706902 8.967994 9.359537 8.567860 7.240113 31 32 33 34 35 31 C 0.000000 32 H 15.318421 0.000000 33 H 12.929336 4.169898 0.000000 34 H 12.164136 4.975064 3.586468 0.000000 35 H 13.615098 5.652077 7.089084 4.277184 0.000000 36 H 8.649317 6.748887 5.451422 4.537688 5.904737 37 H 6.612755 10.734925 7.298989 7.169781 10.341544 38 H 4.589237 12.506052 9.310102 9.077594 11.770873 39 H 2.676482 14.634668 11.661063 11.251251 13.497371 40 H 2.680207 13.281823 11.432650 10.405332 11.318711 41 H 4.608648 10.865098 8.993678 7.973642 9.164846 42 H 10.895017 4.597298 3.851712 4.497013 6.119397 43 H 10.739768 5.169643 2.807027 4.442776 7.206682 36 37 38 39 40 36 H 0.000000 37 H 5.563936 0.000000 38 H 6.625466 2.232621 0.000000 39 H 8.342146 4.676825 2.457340 0.000000 40 H 6.552950 6.327970 4.961934 4.304826 0.000000 41 H 4.122052 4.791339 4.302237 4.962913 2.484516 42 H 2.721764 7.062221 8.431240 10.354588 8.919871 43 H 3.386171 6.035561 7.638561 9.775271 9.118969 41 42 43 41 H 0.000000 42 H 6.564367 0.000000 43 H 6.751771 1.787785 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): 0.3319744 0.0572773 0.0543290 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 2799.1029736300 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2799.0546455538 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27449.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. SCF Done: E(RB3LYP) = -1754.77273048 A.U. after 4 cycles NFock= 4 Conv=0.97D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000248 0.000000017 0.000000179 2 9 0.000000043 -0.000000379 0.000000073 3 9 -0.000000211 0.000000128 0.000000027 4 8 0.000000203 0.000000025 0.000000055 5 1 0.000000198 -0.000000101 0.000000035 6 7 0.000000164 0.000000247 0.000000040 7 7 -0.000000084 0.000000284 -0.000000048 8 7 0.000000058 0.000000215 0.000000024 9 7 -0.000000039 0.000000017 0.000000132 10 7 -0.000000160 -0.000000045 -0.000000054 11 6 -0.000000009 0.000000107 -0.000000058 12 6 0.000000175 0.000000144 -0.000000051 13 6 -0.000000010 0.000000180 0.000000002 14 6 0.000000030 -0.000000064 -0.000000006 15 6 -0.000000039 -0.000000196 0.000000027 16 6 -0.000000055 -0.000000229 -0.000000081 17 6 -0.000000115 -0.000000255 -0.000000040 18 6 -0.000000287 -0.000000415 -0.000000084 19 6 -0.000000410 -0.000000070 -0.000000176 20 6 -0.000000239 -0.000000068 -0.000000023 21 6 -0.000000029 -0.000000007 -0.000000028 22 6 0.000000045 -0.000000077 0.000000073 23 6 0.000000237 0.000000088 0.000000065 24 6 0.000000119 -0.000000126 -0.000000034 25 6 0.000000061 -0.000000072 -0.000000001 26 6 0.000000164 0.000000019 0.000000018 27 6 0.000000114 -0.000000021 -0.000000018 28 6 -0.000000054 -0.000000065 -0.000000016 29 6 -0.000000169 -0.000000014 -0.000000032 30 6 -0.000000108 -0.000000049 -0.000000035 31 6 -0.000000114 -0.000000004 0.000000027 32 1 -0.000000073 0.000000203 -0.000000008 33 1 0.000000277 0.000000204 0.000000087 34 1 0.000000149 -0.000000215 0.000000039 35 1 -0.000000287 -0.000000395 -0.000000042 36 1 -0.000000160 0.000000150 -0.000000049 37 1 0.000000387 0.000000136 -0.000000003 38 1 0.000000262 0.000000111 0.000000062 39 1 0.000000180 0.000000040 0.000000025 40 1 -0.000000289 -0.000000031 -0.000000055 41 1 -0.000000187 -0.000000020 -0.000000053 42 1 -0.000000093 0.000000321 -0.000000025 43 1 0.000000104 0.000000285 0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000415 RMS 0.000000149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000038 Search for a local minimum. Step number 27 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 27 DE= 4.14D-11 DEPred=-2.92D-12 R=-1.42D+01 Trust test=-1.42D+01 RLast= 3.23D-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 1 -1 ITU= 1 0 1 -1 -1 0 0 Eigenvalues --- 0.00159 0.00334 0.00547 0.00646 0.00715 Eigenvalues --- 0.01039 0.01285 0.01440 0.01470 0.01731 Eigenvalues --- 0.01768 0.01803 0.01943 0.01956 0.02008 Eigenvalues --- 0.02021 0.02076 0.02084 0.02090 0.02127 Eigenvalues --- 0.02135 0.02153 0.02161 0.02168 0.02188 Eigenvalues --- 0.02250 0.02279 0.02327 0.02376 0.02482 Eigenvalues --- 0.02493 0.03651 0.04101 0.04894 0.05128 Eigenvalues --- 0.05544 0.05687 0.07027 0.07219 0.07616 Eigenvalues --- 0.07800 0.08639 0.09308 0.12873 0.14599 Eigenvalues --- 0.15293 0.15806 0.15946 0.15996 0.16002 Eigenvalues --- 0.16004 0.16016 0.16040 0.16045 0.16306 Eigenvalues --- 0.17237 0.19280 0.20494 0.22035 0.22632 Eigenvalues --- 0.22966 0.23435 0.23695 0.23796 0.23849 Eigenvalues --- 0.24029 0.24536 0.24841 0.24908 0.24985 Eigenvalues --- 0.25035 0.25321 0.25413 0.25728 0.25872 Eigenvalues --- 0.26183 0.29196 0.31259 0.32126 0.33974 Eigenvalues --- 0.34362 0.34892 0.35005 0.35238 0.35389 Eigenvalues --- 0.35394 0.35453 0.35475 0.35556 0.35826 Eigenvalues --- 0.35876 0.36103 0.37304 0.38791 0.39844 Eigenvalues --- 0.40367 0.40615 0.41116 0.41441 0.42026 Eigenvalues --- 0.44000 0.44364 0.44609 0.44794 0.45016 Eigenvalues --- 0.45599 0.45995 0.46197 0.46825 0.47696 Eigenvalues --- 0.49596 0.50577 0.50868 0.51826 0.52693 Eigenvalues --- 0.52773 0.53806 0.54627 0.55461 0.56633 Eigenvalues --- 0.61626 0.72181 1.25609 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-6.67315396D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58502489D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001057 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 3.39877 -0.00000 0.00000 -0.00000 -0.00000 3.39877 R2 3.23320 -0.00000 0.00000 -0.00000 -0.00000 3.23320 R3 2.54830 -0.00000 0.00000 -0.00000 -0.00000 2.54830 R4 2.58685 0.00000 0.00000 0.00000 0.00000 2.58685 R5 1.83015 0.00000 0.00000 -0.00000 -0.00000 1.83015 R6 2.69173 -0.00000 0.00000 0.00000 0.00000 2.69173 R7 2.58199 -0.00000 0.00000 -0.00000 -0.00000 2.58199 R8 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R9 2.57691 0.00000 0.00000 0.00000 0.00000 2.57691 R10 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R11 2.56284 0.00000 0.00000 0.00000 0.00000 2.56284 R12 2.72967 0.00000 0.00000 0.00000 0.00000 2.72967 R13 2.53453 0.00000 0.00000 0.00000 0.00000 2.53453 R14 2.55201 -0.00000 0.00000 -0.00000 -0.00000 2.55201 R15 2.19831 -0.00000 0.00000 -0.00000 -0.00000 2.19831 R16 2.04277 -0.00000 0.00000 -0.00000 -0.00000 2.04277 R17 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 R18 2.94079 0.00000 0.00000 -0.00000 -0.00000 2.94079 R19 2.05550 0.00000 0.00000 0.00000 0.00000 2.05551 R20 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R21 2.97514 0.00000 0.00000 0.00000 0.00000 2.97514 R22 2.79677 0.00000 0.00000 0.00000 0.00000 2.79677 R23 2.64553 0.00000 0.00000 0.00000 0.00000 2.64553 R24 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R25 2.62843 -0.00000 0.00000 -0.00000 -0.00000 2.62843 R26 2.04474 0.00000 0.00000 -0.00000 -0.00000 2.04474 R27 2.64993 -0.00000 0.00000 -0.00000 -0.00000 2.64993 R28 2.59668 0.00000 0.00000 0.00000 0.00000 2.59668 R29 2.05537 -0.00000 0.00000 -0.00000 -0.00000 2.05537 R30 2.57850 0.00000 0.00000 0.00000 0.00000 2.57850 R31 2.62168 0.00000 0.00000 0.00000 0.00000 2.62168 R32 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R33 2.64032 -0.00000 0.00000 -0.00000 -0.00000 2.64032 R34 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R35 2.78797 -0.00000 0.00000 -0.00000 -0.00000 2.78797 R36 2.65499 -0.00000 0.00000 -0.00000 -0.00000 2.65499 R37 2.65613 0.00000 0.00000 0.00000 0.00000 2.65613 R38 2.62389 -0.00000 0.00000 -0.00000 -0.00000 2.62389 R39 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R40 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R41 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R42 2.65526 0.00000 0.00000 0.00000 0.00000 2.65526 R43 2.70781 0.00000 0.00000 0.00000 0.00000 2.70781 R44 2.62353 0.00000 0.00000 0.00000 0.00000 2.62353 R45 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 A1 1.54725 -0.00000 0.00000 0.00000 0.00000 1.54725 A2 1.89485 -0.00000 0.00000 0.00000 0.00000 1.89485 A3 1.78903 0.00000 0.00000 0.00000 0.00000 1.78903 A4 1.78196 -0.00000 0.00000 -0.00000 -0.00000 1.78196 A5 1.91252 -0.00000 0.00000 -0.00000 -0.00000 1.91252 A6 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A7 2.25873 -0.00000 0.00000 -0.00000 -0.00000 2.25873 A8 1.96730 -0.00000 0.00000 0.00000 0.00000 1.96730 A9 2.01431 0.00000 0.00000 0.00000 0.00000 2.01431 A10 2.14840 0.00000 0.00000 0.00000 0.00000 2.14840 A11 2.12046 -0.00000 0.00000 -0.00000 -0.00000 2.12046 A12 1.92682 0.00000 0.00000 -0.00000 -0.00000 1.92682 A13 2.21897 0.00000 0.00000 0.00000 0.00000 2.21897 A14 2.13736 -0.00000 0.00000 -0.00000 -0.00000 2.13736 A15 1.95024 -0.00000 0.00000 -0.00000 -0.00000 1.95024 A16 1.87752 -0.00000 0.00000 -0.00000 -0.00000 1.87752 A17 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A18 1.91538 0.00000 0.00000 0.00000 0.00000 1.91538 A19 1.88142 0.00000 0.00000 0.00000 0.00000 1.88142 A20 1.92189 -0.00000 0.00000 -0.00000 -0.00000 1.92189 A21 1.82577 0.00000 0.00000 0.00000 0.00000 1.82577 A22 1.94329 -0.00000 0.00000 -0.00000 -0.00000 1.94329 A23 1.95417 -0.00000 0.00000 0.00000 0.00000 1.95417 A24 1.90527 -0.00000 0.00000 -0.00000 -0.00000 1.90527 A25 1.95387 0.00000 0.00000 -0.00000 -0.00000 1.95387 A26 1.88170 -0.00000 0.00000 -0.00000 -0.00000 1.88170 A27 2.09506 -0.00000 0.00000 -0.00000 -0.00000 2.09506 A28 2.11034 0.00000 0.00000 0.00000 0.00000 2.11034 A29 2.07324 -0.00000 0.00000 -0.00000 -0.00000 2.07324 A30 2.08403 0.00000 0.00000 -0.00000 -0.00000 2.08403 A31 2.12834 -0.00000 0.00000 0.00000 0.00000 2.12835 A32 2.06811 0.00000 0.00000 -0.00000 -0.00000 2.06811 A33 2.07007 -0.00000 0.00000 -0.00000 -0.00000 2.07007 A34 2.08856 -0.00000 0.00000 0.00000 0.00000 2.08856 A35 2.12291 0.00000 0.00000 0.00000 0.00000 2.12291 A36 2.03941 0.00000 0.00000 0.00000 0.00000 2.03941 A37 2.08074 0.00000 0.00000 0.00000 0.00000 2.08074 A38 2.16094 -0.00000 0.00000 -0.00000 -0.00000 2.16094 A39 2.14960 -0.00000 0.00000 -0.00000 -0.00000 2.14960 A40 2.07036 0.00000 0.00000 0.00000 0.00000 2.07036 A41 2.11819 0.00000 0.00000 -0.00000 -0.00000 2.11819 A42 2.09308 -0.00000 0.00000 0.00000 0.00000 2.09308 A43 2.23586 0.00000 0.00000 0.00000 0.00000 2.23586 A44 2.04121 -0.00000 0.00000 -0.00000 -0.00000 2.04121 A45 2.00611 0.00000 0.00000 -0.00000 -0.00000 2.00611 A46 1.95891 -0.00000 0.00000 -0.00000 -0.00000 1.95891 A47 2.19214 0.00000 0.00000 0.00000 0.00000 2.19214 A48 2.13110 0.00000 0.00000 0.00000 0.00000 2.13110 A49 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A50 2.10395 -0.00000 0.00000 -0.00000 -0.00000 2.10395 A51 2.23013 -0.00000 0.00000 0.00000 0.00000 2.23013 A52 2.00223 0.00000 0.00000 -0.00000 -0.00000 2.00223 A53 2.09056 -0.00000 0.00000 -0.00000 -0.00000 2.09056 A54 2.19030 -0.00000 0.00000 0.00000 0.00000 2.19030 A55 2.12524 -0.00000 0.00000 0.00000 0.00000 2.12524 A56 2.08393 0.00000 0.00000 -0.00000 -0.00000 2.08393 A57 2.07401 0.00000 0.00000 -0.00000 -0.00000 2.07401 A58 2.10917 0.00000 0.00000 0.00000 0.00000 2.10917 A59 2.10324 -0.00000 0.00000 0.00000 0.00000 2.10324 A60 2.07072 -0.00000 0.00000 -0.00000 -0.00000 2.07072 A61 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A62 2.10138 0.00000 0.00000 -0.00000 -0.00000 2.10138 A63 2.08905 -0.00000 0.00000 -0.00000 -0.00000 2.08905 A64 2.08870 -0.00000 0.00000 -0.00000 -0.00000 2.08870 A65 2.09540 0.00000 0.00000 0.00000 0.00000 2.09540 A66 2.09908 0.00000 0.00000 0.00000 0.00000 2.09908 A67 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A68 2.08831 0.00000 0.00000 0.00000 0.00000 2.08831 A69 2.10034 0.00000 0.00000 -0.00000 -0.00000 2.10034 A70 2.10719 -0.00000 0.00000 0.00000 0.00000 2.10719 A71 2.07457 0.00000 0.00000 -0.00000 -0.00000 2.07457 A72 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A73 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 A74 3.14108 -0.00000 0.00000 -0.00000 -0.00000 3.14108 D1 -0.00486 0.00000 0.00000 0.00000 0.00000 -0.00486 D2 3.08840 0.00000 0.00000 0.00000 0.00000 3.08840 D3 -0.00283 -0.00000 0.00000 -0.00000 -0.00000 -0.00283 D4 3.12390 -0.00000 0.00000 0.00000 0.00000 3.12390 D5 -2.94009 0.00000 0.00000 0.00000 0.00000 -2.94009 D6 -0.88446 0.00000 0.00000 0.00000 0.00000 -0.88445 D7 1.22355 -0.00000 0.00000 0.00000 0.00000 1.22355 D8 0.00322 0.00000 0.00000 -0.00000 -0.00000 0.00322 D9 3.13833 0.00000 0.00000 -0.00000 -0.00000 3.13833 D10 -0.01178 -0.00000 0.00000 0.00000 0.00000 -0.01178 D11 3.12098 -0.00000 0.00000 -0.00000 -0.00000 3.12098 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03791 0.00000 0.00000 0.00000 0.00000 -3.03791 D14 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D15 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D16 0.01670 0.00000 0.00000 -0.00000 -0.00000 0.01670 D17 -3.11655 0.00000 0.00000 0.00000 0.00000 -3.11655 D18 3.02776 0.00000 0.00000 -0.00000 -0.00000 3.02775 D19 -0.10549 0.00000 0.00000 -0.00000 -0.00000 -0.10549 D20 1.75555 0.00000 0.00000 0.00000 0.00000 1.75555 D21 -0.34784 -0.00000 0.00000 0.00000 0.00000 -0.34784 D22 -2.44007 0.00000 0.00000 0.00000 0.00000 -2.44007 D23 -1.24308 0.00000 0.00000 0.00000 0.00000 -1.24308 D24 2.93671 0.00000 0.00000 0.00000 0.00000 2.93671 D25 0.84448 0.00000 0.00000 0.00000 0.00000 0.84448 D26 0.01152 -0.00000 0.00000 -0.00000 -0.00000 0.01152 D27 -3.08368 -0.00000 0.00000 -0.00000 -0.00000 -3.08368 D28 -0.01410 -0.00000 0.00000 0.00000 0.00000 -0.01410 D29 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D30 1.17462 -0.00000 0.00000 -0.00000 -0.00000 1.17462 D31 -0.90683 -0.00000 0.00000 -0.00000 -0.00000 -0.90683 D32 -2.98882 0.00000 0.00000 0.00000 0.00000 -2.98882 D33 -3.02742 -0.00000 0.00000 -0.00000 -0.00000 -3.02742 D34 1.17431 -0.00000 0.00000 -0.00000 -0.00000 1.17431 D35 -0.90768 0.00000 0.00000 0.00000 0.00000 -0.90768 D36 -0.93420 -0.00000 0.00000 -0.00000 -0.00000 -0.93420 D37 -3.01565 -0.00000 0.00000 -0.00000 -0.00000 -3.01565 D38 1.18554 0.00000 0.00000 -0.00000 -0.00000 1.18554 D39 -0.08401 -0.00000 0.00000 -0.00000 -0.00000 -0.08401 D40 -3.12214 -0.00000 0.00000 -0.00000 -0.00000 -3.12214 D41 1.92296 -0.00000 0.00000 0.00000 0.00000 1.92296 D42 -1.11517 -0.00000 0.00000 -0.00000 -0.00000 -1.11517 D43 -2.23402 0.00000 0.00000 -0.00000 -0.00000 -2.23402 D44 1.01104 -0.00000 0.00000 -0.00000 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-3.11932 D63 -3.11872 0.00000 0.00000 0.00000 0.00000 -3.11872 D64 0.08969 -0.00000 0.00000 0.00000 0.00000 0.08969 D65 0.08538 -0.00000 0.00000 0.00000 0.00000 0.08538 D66 -2.98940 -0.00000 0.00000 0.00000 0.00000 -2.98940 D67 -0.03793 0.00000 0.00000 0.00000 0.00000 -0.03793 D68 3.03346 0.00000 0.00000 0.00000 0.00000 3.03346 D69 3.04134 -0.00000 0.00000 -0.00000 -0.00000 3.04134 D70 -0.03953 0.00000 0.00000 -0.00000 -0.00000 -0.03953 D71 0.06263 -0.00000 0.00000 -0.00000 -0.00000 0.06263 D72 -3.13178 -0.00000 0.00000 0.00000 0.00000 -3.13178 D73 -3.07481 -0.00000 0.00000 -0.00000 -0.00000 -3.07481 D74 0.01397 -0.00000 0.00000 -0.00000 -0.00000 0.01397 D75 0.01017 0.00000 0.00000 0.00000 0.00000 0.01017 D76 3.13749 0.00000 0.00000 0.00000 0.00000 3.13749 D77 -3.11523 -0.00000 0.00000 -0.00000 -0.00000 -3.11523 D78 0.01209 -0.00000 0.00000 -0.00000 -0.00000 0.01209 D79 -3.02436 -0.00000 0.00000 -0.00001 -0.00001 -3.02437 D80 0.11627 -0.00000 0.00000 -0.00001 -0.00001 0.11626 D81 0.13218 -0.00000 0.00000 -0.00001 -0.00001 0.13216 D82 -3.01038 -0.00000 0.00000 -0.00001 -0.00001 -3.01039 D83 -3.13671 0.00000 0.00000 -0.00000 -0.00000 -3.13671 D84 0.01639 -0.00000 0.00000 -0.00000 -0.00000 0.01638 D85 0.00584 0.00000 0.00000 -0.00000 -0.00000 0.00584 D86 -3.12425 -0.00000 0.00000 -0.00000 -0.00000 -3.12425 D87 3.13705 0.00000 0.00000 0.00000 0.00000 3.13705 D88 -0.00391 -0.00000 0.00000 0.00000 0.00000 -0.00391 D89 -0.00548 0.00000 0.00000 0.00000 0.00000 -0.00548 D90 3.13675 -0.00000 0.00000 0.00000 0.00000 3.13675 D91 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D92 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D93 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D94 -0.00935 0.00000 0.00000 0.00000 0.00000 -0.00935 D95 -0.00224 0.00000 0.00000 0.00000 0.00000 -0.00224 D96 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D97 3.13542 0.00000 0.00000 0.00000 0.00000 3.13542 D98 -0.00414 0.00000 0.00000 0.00000 0.00000 -0.00414 D99 0.00260 0.00000 0.00000 -0.00000 -0.00000 0.00260 D100 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D101 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D102 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D103 0.00131 -0.00000 0.00000 -0.00000 -0.00000 0.00131 D104 -3.14093 0.00000 0.00000 -0.00000 -0.00000 -3.14093 D105 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13939 D106 0.00156 0.00000 0.00000 -0.00000 -0.00000 0.00156 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.323311D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.208054 5.309851 7.774259 2 9 0 -0.100082 7.436025 1.226493 3 9 0 2.961870 10.161402 4.845381 4 8 0 2.660677 5.909026 5.050528 5 1 0 1.706652 5.742391 5.046680 6 7 0 4.935983 6.140573 1.563493 7 7 0 4.867221 8.182339 2.562310 8 7 0 4.705171 7.188500 3.481841 9 7 0 1.855296 7.698319 8.789253 10 7 0 -0.101731 9.184268 16.008915 11 6 0 5.005096 7.499269 1.436903 12 6 0 4.737771 5.983906 2.859621 13 6 0 4.390210 7.502701 4.856105 14 6 0 2.875437 7.313027 5.158177 15 6 0 2.032337 8.105170 4.090307 16 6 0 1.286024 7.410446 3.131009 17 6 0 0.620516 8.120945 2.137577 18 6 0 0.623465 9.522924 2.108543 19 6 0 1.399182 10.161448 3.045938 20 6 0 2.110457 9.498369 4.003139 21 6 0 2.509543 7.828008 6.496563 22 6 0 2.180749 7.102601 7.632510 23 6 0 1.777699 5.474000 9.422028 24 6 0 1.639463 6.815316 9.787994 25 6 0 1.272056 7.303366 11.130910 26 6 0 1.173640 6.436035 12.231802 27 6 0 0.820679 6.915165 13.486311 28 6 0 0.559475 8.283928 13.665315 29 6 0 0.660247 9.160179 12.571537 30 6 0 1.013414 8.671804 11.320866 31 6 0 0.194722 8.781866 14.958467 32 1 0 5.166946 7.996436 0.490775 33 1 0 4.606453 5.053362 3.391157 34 1 0 1.267934 6.329250 3.092589 35 1 0 -0.022846 10.040716 1.403443 36 1 0 2.495689 8.903834 6.621719 37 1 0 1.632248 4.600539 10.041296 38 1 0 1.383039 5.377630 12.119422 39 1 0 0.748614 6.239495 14.331483 40 1 0 0.460071 10.217008 12.710475 41 1 0 1.093602 9.341880 10.473154 42 1 0 4.672461 8.538825 5.029106 43 1 0 4.949494 6.843856 5.525602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.260947 0.000000 3 F 5.717002 5.468051 0.000000 4 O 2.825347 4.957495 4.267963 0.000000 5 H 2.806809 4.552639 4.598234 0.968476 0.000000 6 N 6.834128 5.210923 5.552925 4.170137 4.766521 7 N 6.518187 5.197643 3.572040 4.028401 4.702620 8 N 5.309403 5.313973 3.706277 2.877114 3.678460 9 N 2.619051 7.815859 4.779688 4.222355 4.225471 10 N 9.389131 14.885442 11.617441 11.766238 11.631309 11 C 7.264920 5.109903 4.783246 4.591672 5.195848 12 C 5.568436 5.308539 4.954648 3.019933 3.745563 13 C 4.252765 5.774189 3.018106 2.359848 3.215042 14 C 3.361844 4.932239 2.866802 1.424405 1.960966 15 C 4.627762 3.632685 2.379550 2.477879 2.569717 16 C 5.179035 2.355658 3.649012 2.797944 2.574710 17 C 6.495745 1.348500 4.120389 4.188093 3.911533 18 C 7.236106 2.378378 3.655964 5.085840 4.909010 19 C 6.822703 3.603624 2.383272 4.867529 4.860614 20 C 5.636892 4.104815 1.368900 3.779306 3.919108 21 C 2.839808 5.893847 2.894086 2.407561 2.663943 22 C 1.798552 6.808114 4.211235 2.884715 2.959975 23 C 1.710934 8.633795 6.657304 4.480950 4.384148 24 C 2.577760 8.758459 6.113467 4.930296 4.861660 25 C 4.014636 9.999892 7.108566 6.390892 6.296298 26 C 4.712536 11.123812 8.463767 7.352532 7.238178 27 C 6.093389 12.305375 9.475676 8.692546 8.566664 28 C 6.802021 12.485121 9.332076 9.179857 9.058493 29 C 6.343075 11.500471 8.123632 8.434293 8.330648 30 C 5.030737 10.230513 6.924398 7.047238 6.958983 31 C 8.229292 13.800917 10.575194 10.606668 10.477016 32 H 8.307942 5.347609 5.339666 5.606247 6.149034 33 H 5.002967 5.702133 5.559811 2.696612 3.409452 34 H 4.882728 2.564904 4.541705 2.439231 2.086947 35 H 8.242893 2.611836 4.557415 6.129714 5.894060 36 H 3.785207 6.164492 2.225799 3.385963 3.619123 37 H 2.444205 9.420282 7.725842 5.260948 5.124017 38 H 4.423312 11.184479 8.848099 7.203056 7.089532 39 H 6.781695 13.186839 10.500761 9.481631 9.347326 40 H 7.176480 11.829180 8.253593 9.059590 8.961580 41 H 4.978282 9.516192 5.986140 6.606443 6.540548 42 H 4.902595 6.201065 2.364875 3.311129 4.076319 43 H 3.863304 6.658169 3.926762 2.517595 3.458123 6 7 8 9 10 6 N 0.000000 7 N 2.274021 0.000000 8 N 2.198064 1.363640 0.000000 9 N 8.008047 6.934032 6.045687 0.000000 10 N 15.598489 14.370300 13.565286 7.626369 0.000000 11 C 1.366329 1.323682 2.090048 8.001120 15.532625 12 C 1.320523 2.222219 1.356195 6.812372 14.372440 13 C 3.604796 2.439456 1.444480 4.683345 12.140444 14 C 4.306072 3.385474 2.484660 3.791286 11.406296 15 C 4.321526 3.221381 2.890424 4.719849 12.156147 16 C 4.170358 3.707319 3.444257 5.694091 13.073361 17 C 4.782751 4.268334 4.400103 6.778502 13.930768 18 C 5.507739 4.473538 4.898551 7.034094 13.923395 19 C 5.556441 4.022196 4.467437 6.265837 13.086114 20 C 5.020983 3.377525 3.512803 5.119783 12.211924 21 C 5.750672 4.600277 3.783953 2.387737 9.957059 22 C 6.734224 5.838655 4.858820 1.341214 8.927890 23 C 8.495626 7.995998 6.840718 2.313875 7.790085 24 C 8.886210 8.031045 7.021780 1.350466 6.880665 25 C 10.310767 9.333740 8.384970 2.445304 5.405554 26 C 11.316154 10.497200 9.465714 3.729498 4.842101 27 C 12.636824 11.718107 10.735614 4.872999 3.516134 28 C 13.046145 11.909816 11.049430 5.079180 2.596202 29 C 12.189215 10.901349 10.142558 4.227392 3.520903 30 C 10.816654 9.581425 8.790880 2.839982 4.846027 31 C 14.452727 13.261086 12.433660 6.480029 1.163294 32 H 2.155990 2.101345 3.132486 8.939835 16.431146 33 H 2.151970 3.247381 2.139342 6.610908 14.086845 34 H 3.978482 4.082891 3.564326 5.888236 13.298819 35 H 6.310841 5.358105 5.899917 7.972731 14.630774 36 H 6.259098 4.756419 4.205118 2.561557 9.743956 37 H 9.228192 8.901100 7.691999 3.348671 7.722028 38 H 11.163921 10.551981 9.429932 4.086398 5.641204 39 H 13.437463 12.619469 11.587479 5.836884 3.494074 40 H 12.684886 11.249360 10.600020 4.864815 3.501696 41 H 10.217354 8.841164 8.158365 2.473255 5.665537 42 H 4.222740 2.500019 2.053893 4.773006 11.990234 43 H 4.024065 3.252600 2.086968 4.577727 11.869804 11 12 13 14 15 11 C 0.000000 12 C 2.095689 0.000000 13 C 3.474052 2.532485 0.000000 14 C 4.291621 3.243179 1.556201 0.000000 15 C 4.030504 3.651537 2.551270 1.574374 0.000000 16 C 4.087711 3.744760 3.552526 2.577816 1.399956 17 C 4.483522 4.694686 4.688626 3.855052 2.409698 18 C 4.872881 5.478712 5.081217 4.388085 2.814664 19 C 4.762227 5.350958 4.392254 3.841144 2.391625 20 C 4.354412 4.534519 3.147621 2.587475 1.398107 21 C 5.651196 4.646833 2.516712 1.479987 2.468727 22 C 6.820544 5.529042 3.570745 2.578602 3.684341 23 C 8.847600 7.217148 5.638129 4.771527 5.951063 24 C 9.029728 7.634992 5.688817 4.817733 5.855058 25 C 10.389789 9.064567 7.009693 6.184210 7.126781 26 C 11.503928 10.037192 8.116958 7.328124 8.355077 27 C 12.768663 11.363864 9.357736 8.587092 9.548253 28 C 13.035079 11.811489 9.637792 8.870046 9.689275 29 C 12.067162 11.001646 8.728559 7.954680 8.656034 30 C 10.723856 9.627476 7.386656 6.579676 7.323951 31 C 14.408936 13.223084 11.013451 10.265934 11.043172 32 H 1.080985 3.137817 4.461300 5.244302 4.774330 33 H 3.156024 1.079670 2.862183 3.350352 4.053198 34 H 4.251661 3.494754 3.773007 2.796165 2.175694 35 H 5.633851 6.421965 6.151217 5.471596 3.897352 36 H 5.928933 5.263677 2.944449 2.194728 2.694551 37 H 9.685779 7.945718 6.550962 5.722583 6.917860 38 H 11.477668 9.867407 8.143389 7.377801 8.504573 39 H 13.637259 12.148346 10.229354 9.477625 10.488583 40 H 12.455392 11.543708 9.192638 8.444187 9.013278 41 H 10.017426 9.084153 6.767676 5.961556 6.568973 42 H 3.754363 3.352393 1.087726 2.179114 2.835429 43 H 4.141270 2.809234 1.093206 2.157970 3.487232 16 17 18 19 20 16 C 0.000000 17 C 1.390905 0.000000 18 C 2.438644 1.402283 0.000000 19 C 2.754642 2.365395 1.374103 0.000000 20 C 2.408261 2.756364 2.408577 1.364485 0.000000 21 C 3.605317 4.759726 5.068013 4.310993 3.027630 22 C 4.599871 5.802209 6.228748 5.568126 4.349365 23 C 6.600643 7.836365 8.438786 7.922750 6.758005 24 C 6.692873 7.827630 8.205934 7.530581 6.394150 25 C 8.000629 9.053892 9.313979 8.576220 7.505069 26 C 9.153499 10.248817 10.597733 9.915123 8.829859 27 C 10.377579 11.414365 11.674456 10.948717 9.912973 28 C 10.595397 11.529051 11.623174 10.816716 9.860936 29 C 9.621680 10.485661 10.469344 9.606539 8.696834 30 C 8.290904 9.208181 9.259770 8.416786 7.445524 31 C 11.956609 12.844973 12.878413 12.052482 11.144623 32 H 4.730304 4.837095 5.058711 5.041050 4.892303 33 H 4.080291 5.183553 6.122604 6.041383 5.134453 34 H 1.082030 2.131049 3.403416 3.834728 3.403272 35 H 3.408217 2.153692 1.087655 2.175898 3.406397 36 H 3.984791 4.923080 4.925165 3.945900 2.712718 37 H 7.467765 8.711236 9.390212 8.939410 7.789529 38 H 9.215928 10.380002 10.861773 10.257353 9.131467 39 H 11.274331 12.338865 12.656888 11.965302 10.915565 40 H 10.016245 10.779860 10.625884 9.710216 8.891452 41 H 7.594376 8.437792 8.379768 7.478543 6.551303 42 H 4.042768 4.995381 5.088469 4.156948 2.921849 43 H 4.413175 5.643556 6.129292 5.455260 4.174262 21 22 23 24 25 21 C 0.000000 22 C 1.387334 0.000000 23 C 3.825610 2.452991 0.000000 24 C 3.551915 2.240900 1.397200 0.000000 25 C 4.825328 3.620060 2.553924 1.475332 0.000000 26 C 6.051049 4.755215 3.030714 2.516554 1.404960 27 C 7.248595 6.012647 4.417153 3.789186 2.429477 28 C 7.443227 6.357579 5.233092 4.284486 2.809357 29 C 6.488442 5.562332 4.975542 3.769000 2.428471 30 C 5.120966 4.174811 3.796797 2.487606 1.405561 31 C 8.824515 7.773924 6.640779 5.717376 4.242264 32 H 6.569600 7.792348 9.880129 10.013813 11.351783 33 H 4.662535 5.298348 6.674593 7.268220 8.722642 34 H 3.921085 4.694910 6.407270 6.723298 8.097130 35 H 6.103192 7.231157 9.401839 9.136037 10.187908 36 H 1.083171 2.089337 4.485644 3.888486 4.938782 37 H 4.873534 3.516165 1.080548 2.229226 2.936370 38 H 6.236177 4.872807 2.727816 2.751046 2.167472 39 H 8.185976 6.904506 5.074223 4.665670 3.413133 40 H 6.965656 6.200484 5.919979 4.637173 3.412280 41 H 4.484414 3.776972 4.066121 2.674123 2.149424 42 H 2.708673 3.879314 6.088560 5.900557 7.093738 43 H 2.804403 3.488833 5.207583 5.396767 6.719685 26 27 28 29 30 26 C 0.000000 27 C 1.388503 0.000000 28 C 2.418030 1.404914 0.000000 29 C 2.792840 2.429535 1.405106 0.000000 30 C 2.419534 2.795011 2.419287 1.388313 0.000000 31 C 3.727721 2.458381 1.432909 2.461152 3.730216 32 H 12.499322 13.745659 13.959941 12.946406 11.618899 33 H 9.583997 10.941231 11.505343 10.803604 9.427796 34 H 9.140323 10.419827 10.775213 9.911301 8.559023 35 H 11.475133 12.509050 12.400762 11.223559 10.064941 36 H 6.269839 7.340510 7.331129 6.231764 4.932844 37 H 2.894422 4.228979 5.277472 5.304452 4.312244 38 H 1.084757 2.132756 3.393319 3.877436 3.409677 39 H 2.151263 1.084452 2.158532 3.411101 3.879441 40 H 3.877379 3.410883 2.158332 1.084556 2.150548 41 H 3.397526 3.878472 3.405062 2.150354 1.083534 42 H 8.279028 9.433813 9.568999 8.565757 7.279598 43 H 7.706913 8.968003 9.359540 8.567857 7.240110 31 32 33 34 35 31 C 0.000000 32 H 15.318421 0.000000 33 H 12.929338 4.169898 0.000000 34 H 12.164135 4.975062 3.586466 0.000000 35 H 13.615092 5.652078 7.089084 4.277184 0.000000 36 H 8.649317 6.748886 5.451421 4.537690 5.904738 37 H 6.612756 10.734927 7.298993 7.169777 10.341536 38 H 4.589237 12.506060 9.310111 9.077585 11.770858 39 H 2.676482 14.634674 11.661070 11.251243 13.497357 40 H 2.680207 13.281818 11.432647 10.405337 11.318713 41 H 4.608648 10.865092 8.993674 7.973648 9.164851 42 H 10.895018 4.597298 3.851712 4.497013 6.119397 43 H 10.739771 5.169643 2.807027 4.442776 7.206683 36 37 38 39 40 36 H 0.000000 37 H 5.563936 0.000000 38 H 6.625469 2.232618 0.000000 39 H 8.342147 4.676824 2.457339 0.000000 40 H 6.552947 6.327972 4.961934 4.304826 0.000000 41 H 4.122048 4.791341 4.302237 4.962913 2.484516 42 H 2.721762 7.062227 8.431253 10.354598 8.919863 43 H 3.386169 6.035568 7.638578 9.775283 9.118962 41 42 43 41 H 0.000000 42 H 6.564357 0.000000 43 H 6.751762 1.787785 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): 0.3319743 0.0572773 0.0543290 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 2799.1029827767 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2799.0546547075 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27449.chk" B after Tr= 0.000013 -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. SCF Done: E(RB3LYP) = -1754.77273048 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000256 0.000000034 0.000000112 2 9 -0.000000083 -0.000000492 -0.000000093 3 9 -0.000000399 -0.000000043 -0.000000137 4 8 0.000000205 0.000000054 0.000000054 5 1 0.000000228 -0.000000096 0.000000044 6 7 0.000000192 0.000000121 -0.000000042 7 7 -0.000000098 0.000000163 0.000000019 8 7 0.000000045 0.000000171 -0.000000067 9 7 0.000000004 -0.000000061 0.000000019 10 7 -0.000000169 -0.000000015 0.000000005 11 6 -0.000000015 0.000000284 0.000000003 12 6 0.000000140 0.000000247 0.000000142 13 6 0.000000100 0.000000230 0.000000034 14 6 -0.000000018 -0.000000022 0.000000060 15 6 -0.000000074 0.000000026 0.000000004 16 6 0.000000071 -0.000000224 0.000000096 17 6 -0.000000090 -0.000000373 -0.000000005 18 6 -0.000000272 -0.000000263 -0.000000095 19 6 -0.000000213 -0.000000064 0.000000060 20 6 -0.000000158 -0.000000098 0.000000033 21 6 -0.000000088 0.000000044 0.000000078 22 6 0.000000074 0.000000073 -0.000000055 23 6 0.000000269 0.000000101 0.000000059 24 6 0.000000088 -0.000000018 -0.000000003 25 6 0.000000046 0.000000031 0.000000016 26 6 0.000000172 0.000000043 -0.000000053 27 6 0.000000113 -0.000000024 0.000000020 28 6 -0.000000065 0.000000018 -0.000000023 29 6 -0.000000161 -0.000000032 -0.000000084 30 6 -0.000000101 -0.000000090 -0.000000022 31 6 -0.000000099 -0.000000052 -0.000000052 32 1 -0.000000062 0.000000198 -0.000000067 33 1 0.000000282 0.000000227 0.000000061 34 1 0.000000129 -0.000000228 0.000000028 35 1 -0.000000356 -0.000000360 -0.000000119 36 1 -0.000000145 -0.000000030 -0.000000064 37 1 0.000000374 0.000000057 0.000000052 38 1 0.000000284 0.000000064 0.000000070 39 1 0.000000193 0.000000022 0.000000056 40 1 -0.000000300 -0.000000067 -0.000000057 41 1 -0.000000211 -0.000000060 -0.000000006 42 1 -0.000000146 0.000000192 -0.000000049 43 1 0.000000057 0.000000317 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000492 RMS 0.000000149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000037 Search for a local minimum. Step number 28 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 28 DE= -1.27D-11 DEPred=-1.32D-12 R= 9.62D+00 Trust test= 9.62D+00 RLast= 2.91D-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 1 ITU= -1 1 0 1 -1 -1 0 0 Eigenvalues --- 0.00173 0.00395 0.00535 0.00563 0.00729 Eigenvalues --- 0.01035 0.01280 0.01453 0.01490 0.01731 Eigenvalues --- 0.01769 0.01844 0.01930 0.01963 0.02007 Eigenvalues --- 0.02021 0.02057 0.02084 0.02093 0.02127 Eigenvalues --- 0.02135 0.02152 0.02161 0.02169 0.02184 Eigenvalues --- 0.02258 0.02283 0.02341 0.02386 0.02493 Eigenvalues --- 0.02585 0.03627 0.04129 0.04910 0.05126 Eigenvalues --- 0.05532 0.05663 0.07054 0.07221 0.07622 Eigenvalues --- 0.07743 0.08575 0.09306 0.12801 0.14322 Eigenvalues --- 0.15309 0.15774 0.15919 0.15993 0.16003 Eigenvalues --- 0.16004 0.16018 0.16032 0.16050 0.16291 Eigenvalues --- 0.17305 0.18927 0.20222 0.22033 0.22448 Eigenvalues --- 0.22970 0.23429 0.23725 0.23783 0.23853 Eigenvalues --- 0.24038 0.24495 0.24858 0.24895 0.24990 Eigenvalues --- 0.25026 0.25310 0.25455 0.25748 0.25869 Eigenvalues --- 0.26209 0.29230 0.31333 0.32100 0.33922 Eigenvalues --- 0.34416 0.34982 0.35146 0.35301 0.35393 Eigenvalues --- 0.35405 0.35465 0.35481 0.35587 0.35851 Eigenvalues --- 0.35885 0.36118 0.37350 0.38158 0.39962 Eigenvalues --- 0.40383 0.40631 0.41220 0.41488 0.42065 Eigenvalues --- 0.43887 0.44315 0.44706 0.44802 0.45020 Eigenvalues --- 0.45644 0.46123 0.46202 0.46697 0.47713 Eigenvalues --- 0.49556 0.50674 0.50963 0.51919 0.52625 Eigenvalues --- 0.52955 0.53986 0.54488 0.56012 0.56484 Eigenvalues --- 0.61957 0.72133 1.25628 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-9.23485033D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.73154987D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000982 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 3.39877 -0.00000 0.00000 0.00000 0.00000 3.39877 R2 3.23320 -0.00000 0.00000 -0.00000 -0.00000 3.23320 R3 2.54830 0.00000 0.00000 0.00000 0.00000 2.54830 R4 2.58685 -0.00000 0.00000 -0.00000 -0.00000 2.58685 R5 1.83015 -0.00000 0.00000 -0.00000 -0.00000 1.83015 R6 2.69173 -0.00000 0.00000 -0.00000 -0.00000 2.69173 R7 2.58199 0.00000 0.00000 0.00000 0.00000 2.58199 R8 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R9 2.57691 -0.00000 0.00000 -0.00000 -0.00000 2.57691 R10 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R11 2.56284 -0.00000 0.00000 -0.00000 -0.00000 2.56284 R12 2.72967 0.00000 0.00000 0.00000 0.00000 2.72967 R13 2.53453 -0.00000 0.00000 -0.00000 -0.00000 2.53453 R14 2.55201 -0.00000 0.00000 -0.00000 -0.00000 2.55201 R15 2.19831 0.00000 0.00000 0.00000 0.00000 2.19831 R16 2.04277 0.00000 0.00000 0.00000 0.00000 2.04277 R17 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 R18 2.94079 0.00000 0.00000 0.00000 0.00000 2.94079 R19 2.05551 -0.00000 0.00000 -0.00000 -0.00000 2.05550 R20 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R21 2.97514 0.00000 0.00000 -0.00000 -0.00000 2.97514 R22 2.79677 -0.00000 0.00000 -0.00000 -0.00000 2.79677 R23 2.64553 0.00000 0.00000 -0.00000 -0.00000 2.64553 R24 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R25 2.62843 0.00000 0.00000 0.00000 0.00000 2.62843 R26 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R27 2.64993 0.00000 0.00000 0.00000 0.00000 2.64993 R28 2.59668 0.00000 0.00000 0.00000 0.00000 2.59668 R29 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 R30 2.57850 0.00000 0.00000 -0.00000 -0.00000 2.57850 R31 2.62168 -0.00000 0.00000 -0.00000 -0.00000 2.62168 R32 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R33 2.64032 -0.00000 0.00000 -0.00000 -0.00000 2.64032 R34 2.04194 -0.00000 0.00000 0.00000 0.00000 2.04194 R35 2.78797 -0.00000 0.00000 -0.00000 -0.00000 2.78797 R36 2.65499 -0.00000 0.00000 -0.00000 -0.00000 2.65499 R37 2.65613 -0.00000 0.00000 -0.00000 -0.00000 2.65613 R38 2.62389 0.00000 0.00000 0.00000 0.00000 2.62389 R39 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R40 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R41 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R42 2.65526 -0.00000 0.00000 0.00000 0.00000 2.65526 R43 2.70781 0.00000 0.00000 -0.00000 -0.00000 2.70781 R44 2.62353 -0.00000 0.00000 -0.00000 -0.00000 2.62353 R45 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 A1 1.54725 -0.00000 0.00000 -0.00000 -0.00000 1.54725 A2 1.89485 -0.00000 0.00000 -0.00000 -0.00000 1.89485 A3 1.78903 -0.00000 0.00000 -0.00000 -0.00000 1.78903 A4 1.78196 0.00000 0.00000 0.00000 0.00000 1.78196 A5 1.91252 0.00000 0.00000 0.00000 0.00000 1.91252 A6 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A7 2.25873 -0.00000 0.00000 -0.00000 -0.00000 2.25873 A8 1.96730 -0.00000 0.00000 -0.00000 -0.00000 1.96730 A9 2.01431 -0.00000 0.00000 -0.00000 -0.00000 2.01431 A10 2.14840 -0.00000 0.00000 0.00000 0.00000 2.14840 A11 2.12046 0.00000 0.00000 0.00000 0.00000 2.12046 A12 1.92682 0.00000 0.00000 -0.00000 -0.00000 1.92682 A13 2.21897 0.00000 0.00000 0.00000 0.00000 2.21897 A14 2.13736 -0.00000 0.00000 -0.00000 -0.00000 2.13736 A15 1.95024 0.00000 0.00000 0.00000 0.00000 1.95024 A16 1.87752 -0.00000 0.00000 0.00000 0.00000 1.87752 A17 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A18 1.91538 -0.00000 0.00000 -0.00000 -0.00000 1.91538 A19 1.88142 -0.00000 0.00000 -0.00000 -0.00000 1.88142 A20 1.92189 0.00000 0.00000 0.00000 0.00000 1.92189 A21 1.82577 -0.00000 0.00000 -0.00000 -0.00000 1.82577 A22 1.94329 0.00000 0.00000 0.00000 0.00000 1.94329 A23 1.95417 0.00000 0.00000 -0.00000 -0.00000 1.95417 A24 1.90527 -0.00000 0.00000 -0.00000 -0.00000 1.90527 A25 1.95387 0.00000 0.00000 -0.00000 -0.00000 1.95387 A26 1.88170 -0.00000 0.00000 0.00000 0.00000 1.88170 A27 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A28 2.11034 -0.00000 0.00000 -0.00000 -0.00000 2.11034 A29 2.07324 0.00000 0.00000 0.00000 0.00000 2.07324 A30 2.08403 -0.00000 0.00000 -0.00000 -0.00000 2.08403 A31 2.12835 0.00000 0.00000 -0.00000 -0.00000 2.12834 A32 2.06811 -0.00000 0.00000 0.00000 0.00000 2.06811 A33 2.07007 0.00000 0.00000 0.00000 0.00000 2.07007 A34 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 A35 2.12291 -0.00000 0.00000 -0.00000 -0.00000 2.12291 A36 2.03941 -0.00000 0.00000 -0.00000 -0.00000 2.03941 A37 2.08074 0.00000 0.00000 -0.00000 -0.00000 2.08074 A38 2.16094 0.00000 0.00000 0.00000 0.00000 2.16094 A39 2.14960 -0.00000 0.00000 -0.00000 -0.00000 2.14960 A40 2.07036 -0.00000 0.00000 -0.00000 -0.00000 2.07036 A41 2.11819 0.00000 0.00000 -0.00000 -0.00000 2.11819 A42 2.09308 0.00000 0.00000 0.00000 0.00000 2.09308 A43 2.23586 -0.00000 0.00000 -0.00000 -0.00000 2.23586 A44 2.04121 -0.00000 0.00000 0.00000 0.00000 2.04121 A45 2.00611 0.00000 0.00000 0.00000 0.00000 2.00611 A46 1.95891 -0.00000 0.00000 0.00000 0.00000 1.95891 A47 2.19214 0.00000 0.00000 -0.00000 -0.00000 2.19214 A48 2.13110 0.00000 0.00000 -0.00000 -0.00000 2.13110 A49 1.94900 0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.10395 -0.00000 0.00000 0.00000 0.00000 2.10395 A51 2.23013 -0.00000 0.00000 -0.00000 -0.00000 2.23013 A52 2.00223 0.00000 0.00000 0.00000 0.00000 2.00223 A53 2.09056 0.00000 0.00000 0.00000 0.00000 2.09056 A54 2.19030 -0.00000 0.00000 -0.00000 -0.00000 2.19030 A55 2.12524 -0.00000 0.00000 -0.00000 -0.00000 2.12524 A56 2.08393 0.00000 0.00000 0.00000 0.00000 2.08393 A57 2.07401 0.00000 0.00000 0.00000 0.00000 2.07401 A58 2.10917 0.00000 0.00000 -0.00000 -0.00000 2.10917 A59 2.10324 0.00000 0.00000 -0.00000 -0.00000 2.10324 A60 2.07072 -0.00000 0.00000 0.00000 0.00000 2.07072 A61 2.09274 -0.00000 0.00000 -0.00000 -0.00000 2.09274 A62 2.10138 0.00000 0.00000 0.00000 0.00000 2.10138 A63 2.08905 0.00000 0.00000 0.00000 0.00000 2.08905 A64 2.08870 -0.00000 0.00000 0.00000 0.00000 2.08870 A65 2.09540 0.00000 0.00000 -0.00000 -0.00000 2.09540 A66 2.09908 0.00000 0.00000 -0.00000 -0.00000 2.09908 A67 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A68 2.08831 -0.00000 0.00000 -0.00000 -0.00000 2.08831 A69 2.10034 0.00000 0.00000 0.00000 0.00000 2.10034 A70 2.10719 0.00000 0.00000 -0.00000 -0.00000 2.10719 A71 2.07457 -0.00000 0.00000 0.00000 0.00000 2.07457 A72 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A73 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 A74 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D1 -0.00486 -0.00000 0.00000 -0.00000 -0.00000 -0.00486 D2 3.08840 -0.00000 0.00000 -0.00000 -0.00000 3.08840 D3 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00283 D4 3.12390 0.00000 0.00000 -0.00000 -0.00000 3.12390 D5 -2.94009 0.00000 0.00000 -0.00000 -0.00000 -2.94009 D6 -0.88445 0.00000 0.00000 -0.00000 -0.00000 -0.88446 D7 1.22355 -0.00000 0.00000 -0.00000 -0.00000 1.22355 D8 0.00322 0.00000 0.00000 0.00000 0.00000 0.00322 D9 3.13833 0.00000 0.00000 0.00000 0.00000 3.13833 D10 -0.01178 -0.00000 0.00000 -0.00000 -0.00000 -0.01178 D11 3.12098 -0.00000 0.00000 -0.00000 -0.00000 3.12098 D12 -0.01340 -0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03791 -0.00000 0.00000 -0.00000 -0.00000 -3.03791 D14 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D15 -3.12888 0.00000 0.00000 -0.00000 -0.00000 -3.12888 D16 0.01670 0.00000 0.00000 -0.00000 -0.00000 0.01670 D17 -3.11655 0.00000 0.00000 0.00000 0.00000 -3.11655 D18 3.02775 0.00000 0.00000 0.00000 0.00000 3.02776 D19 -0.10549 0.00000 0.00000 0.00000 0.00000 -0.10549 D20 1.75555 0.00000 0.00000 0.00000 0.00000 1.75555 D21 -0.34784 0.00000 0.00000 0.00000 0.00000 -0.34784 D22 -2.44007 0.00000 0.00000 0.00000 0.00000 -2.44007 D23 -1.24308 0.00000 0.00000 -0.00000 -0.00000 -1.24308 D24 2.93671 0.00000 0.00000 -0.00000 -0.00000 2.93671 D25 0.84448 -0.00000 0.00000 -0.00000 -0.00000 0.84448 D26 0.01152 0.00000 0.00000 0.00000 0.00000 0.01152 D27 -3.08368 0.00000 0.00000 0.00000 0.00000 -3.08368 D28 -0.01410 0.00000 0.00000 -0.00000 -0.00000 -0.01410 D29 3.14089 -0.00000 0.00000 0.00000 0.00000 3.14089 D30 1.17462 0.00000 0.00000 -0.00000 -0.00000 1.17462 D31 -0.90683 -0.00000 0.00000 0.00000 0.00000 -0.90683 D32 -2.98882 0.00000 0.00000 -0.00000 -0.00000 -2.98882 D33 -3.02742 0.00000 0.00000 0.00000 0.00000 -3.02742 D34 1.17431 -0.00000 0.00000 0.00000 0.00000 1.17431 D35 -0.90768 0.00000 0.00000 -0.00000 -0.00000 -0.90768 D36 -0.93420 0.00000 0.00000 0.00000 0.00000 -0.93420 D37 -3.01565 -0.00000 0.00000 0.00000 0.00000 -3.01565 D38 1.18554 0.00000 0.00000 -0.00000 -0.00000 1.18554 D39 -0.08401 0.00000 0.00000 0.00000 0.00000 -0.08401 D40 -3.12214 0.00000 0.00000 0.00000 0.00000 -3.12214 D41 1.92296 -0.00000 0.00000 -0.00000 -0.00000 1.92296 D42 -1.11517 -0.00000 0.00000 0.00000 0.00000 -1.11517 D43 -2.23402 -0.00000 0.00000 -0.00000 -0.00000 -2.23402 D44 1.01104 -0.00000 0.00000 0.00000 0.00000 1.01104 D45 0.16315 0.00000 0.00000 0.00000 0.00000 0.16315 D46 -2.98267 0.00000 0.00000 0.00000 0.00000 -2.98267 D47 -1.88087 0.00000 0.00000 0.00000 0.00000 -1.88086 D48 1.25650 0.00000 0.00000 0.00000 0.00000 1.25650 D49 2.30650 0.00000 0.00000 0.00000 0.00000 2.30650 D50 -0.83932 0.00000 0.00000 0.00000 0.00000 -0.83931 D51 -3.06447 0.00000 0.00000 0.00000 0.00000 -3.06447 D52 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D53 -0.02415 0.00000 0.00000 0.00000 0.00000 -0.02415 D54 3.03731 -0.00000 0.00000 0.00000 0.00000 3.03731 D55 0.02752 -0.00000 0.00000 -0.00000 -0.00000 0.02752 D56 3.11005 -0.00000 0.00000 -0.00000 -0.00000 3.11005 D57 -3.01188 -0.00000 0.00000 -0.00000 -0.00000 -3.01188 D58 0.07065 -0.00000 0.00000 -0.00000 -0.00000 0.07065 D59 -3.13483 -0.00000 0.00000 -0.00000 -0.00000 -3.13483 D60 -0.05509 0.00000 0.00000 0.00000 0.00000 -0.05509 D61 0.08413 0.00000 0.00000 -0.00000 -0.00000 0.08413 D62 -3.11932 0.00000 0.00000 0.00000 0.00000 -3.11932 D63 -3.11872 -0.00000 0.00000 -0.00000 -0.00000 -3.11872 D64 0.08969 -0.00000 0.00000 -0.00000 -0.00000 0.08969 D65 0.08538 -0.00000 0.00000 -0.00000 -0.00000 0.08538 D66 -2.98940 -0.00000 0.00000 -0.00000 -0.00000 -2.98940 D67 -0.03793 0.00000 0.00000 0.00000 0.00000 -0.03793 D68 3.03346 0.00000 0.00000 0.00000 0.00000 3.03346 D69 3.04134 0.00000 0.00000 0.00000 0.00000 3.04134 D70 -0.03953 0.00000 0.00000 0.00000 0.00000 -0.03953 D71 0.06263 0.00000 0.00000 -0.00000 -0.00000 0.06263 D72 -3.13178 -0.00000 0.00000 -0.00000 -0.00000 -3.13178 D73 -3.07481 0.00000 0.00000 0.00000 0.00000 -3.07481 D74 0.01397 0.00000 0.00000 -0.00000 -0.00000 0.01397 D75 0.01017 -0.00000 0.00000 -0.00000 -0.00000 0.01017 D76 3.13749 -0.00000 0.00000 -0.00000 -0.00000 3.13749 D77 -3.11523 -0.00000 0.00000 0.00000 0.00000 -3.11523 D78 0.01209 0.00000 0.00000 0.00000 0.00000 0.01209 D79 -3.02437 0.00000 0.00000 0.00001 0.00001 -3.02436 D80 0.11626 0.00000 0.00000 0.00001 0.00001 0.11627 D81 0.13216 0.00000 0.00000 0.00001 0.00001 0.13217 D82 -3.01039 0.00000 0.00000 0.00001 0.00001 -3.01038 D83 -3.13671 -0.00000 0.00000 0.00000 0.00000 -3.13671 D84 0.01638 0.00000 0.00000 0.00000 0.00000 0.01639 D85 0.00584 -0.00000 0.00000 0.00000 0.00000 0.00584 D86 -3.12425 0.00000 0.00000 0.00000 0.00000 -3.12425 D87 3.13705 -0.00000 0.00000 -0.00000 -0.00000 3.13705 D88 -0.00391 0.00000 0.00000 -0.00000 -0.00000 -0.00391 D89 -0.00548 -0.00000 0.00000 -0.00000 -0.00000 -0.00548 D90 3.13675 0.00000 0.00000 -0.00000 -0.00000 3.13675 D91 -0.00202 0.00000 0.00000 -0.00000 -0.00000 -0.00202 D92 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D93 3.12828 -0.00000 0.00000 -0.00000 -0.00000 3.12828 D94 -0.00935 -0.00000 0.00000 -0.00000 -0.00000 -0.00935 D95 -0.00224 -0.00000 0.00000 -0.00000 -0.00000 -0.00224 D96 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D97 3.13542 -0.00000 0.00000 -0.00000 -0.00000 3.13542 D98 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00414 D99 0.00260 -0.00000 0.00000 0.00000 0.00000 0.00260 D100 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D101 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D102 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 D103 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 D104 -3.14093 -0.00000 0.00000 0.00000 0.00000 -3.14093 D105 -3.13939 0.00000 0.00000 0.00000 0.00000 -3.13938 D106 0.00156 -0.00000 0.00000 0.00000 0.00000 0.00156 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.730874D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.208052 5.309852 7.774258 2 9 0 -0.100079 7.436033 1.226487 3 9 0 2.961873 10.161402 4.845382 4 8 0 2.660670 5.909026 5.050527 5 1 0 1.706645 5.742393 5.046679 6 7 0 4.935983 6.140569 1.563495 7 7 0 4.867224 8.182335 2.562312 8 7 0 4.705168 7.188496 3.481843 9 7 0 1.855293 7.698319 8.789253 10 7 0 -0.101729 9.184266 16.008917 11 6 0 5.005099 7.499264 1.436906 12 6 0 4.737768 5.983902 2.859623 13 6 0 4.390207 7.502697 4.856107 14 6 0 2.875433 7.313027 5.158177 15 6 0 2.032337 8.105172 4.090306 16 6 0 1.286023 7.410451 3.131006 17 6 0 0.620519 8.120951 2.137573 18 6 0 0.623472 9.522930 2.108539 19 6 0 1.399189 10.161452 3.045936 20 6 0 2.110460 9.498371 4.003138 21 6 0 2.509538 7.828008 6.496562 22 6 0 2.180745 7.102601 7.632509 23 6 0 1.777699 5.474001 9.422029 24 6 0 1.639463 6.815316 9.787994 25 6 0 1.272057 7.303366 11.130910 26 6 0 1.173657 6.436037 12.231806 27 6 0 0.820697 6.915166 13.486315 28 6 0 0.559476 8.283927 13.665316 29 6 0 0.660232 9.160176 12.571535 30 6 0 1.013398 8.671802 11.320863 31 6 0 0.194724 8.781864 14.958468 32 1 0 5.166953 7.996431 0.490778 33 1 0 4.606445 5.053359 3.391159 34 1 0 1.267931 6.329254 3.092586 35 1 0 -0.022836 10.040724 1.403437 36 1 0 2.495685 8.903835 6.621719 37 1 0 1.632248 4.600540 10.041297 38 1 0 1.383071 5.377635 12.119428 39 1 0 0.748645 6.239499 14.331489 40 1 0 0.460043 10.217002 12.710471 41 1 0 1.093575 9.341876 10.473149 42 1 0 4.672460 8.538821 5.029108 43 1 0 4.949488 6.843851 5.525605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.260952 0.000000 3 F 5.717001 5.468051 0.000000 4 O 2.825347 4.957496 4.267962 0.000000 5 H 2.806811 4.552641 4.598234 0.968476 0.000000 6 N 6.834126 5.210923 5.552926 4.170138 4.766523 7 N 6.518185 5.197643 3.572041 4.028401 4.702622 8 N 5.309400 5.313973 3.706277 2.877114 3.678460 9 N 2.619051 7.815863 4.779688 4.222354 4.225471 10 N 9.389130 14.885448 11.617442 11.766238 11.631309 11 C 7.264918 5.109904 4.783248 4.591673 5.195850 12 C 5.568433 5.308538 4.954648 3.019933 3.745563 13 C 4.252762 5.774188 3.018106 2.359848 3.215042 14 C 3.361843 4.932239 2.866802 1.424405 1.960966 15 C 4.627764 3.632685 2.379549 2.477879 2.569718 16 C 5.179039 2.355658 3.649012 2.797944 2.574712 17 C 6.495749 1.348500 4.120389 4.188093 3.911535 18 C 7.236111 2.378378 3.655964 5.085840 4.909011 19 C 6.822706 3.603624 2.383272 4.867529 4.860615 20 C 5.636893 4.104816 1.368900 3.779306 3.919109 21 C 2.839808 5.893848 2.894085 2.407561 2.663942 22 C 1.798552 6.808117 4.211235 2.884715 2.959975 23 C 1.710934 8.633801 6.657303 4.480950 4.384149 24 C 2.577760 8.758464 6.113466 4.930296 4.861660 25 C 4.014635 9.999898 7.108566 6.390891 6.296298 26 C 4.712536 11.123823 8.463765 7.352531 7.238181 27 C 6.093389 12.305386 9.475675 8.692546 8.566666 28 C 6.802021 12.485127 9.332077 9.179856 9.058493 29 C 6.343075 11.500472 8.123635 8.434292 8.330646 30 C 5.030737 10.230513 6.924400 7.047237 6.958981 31 C 8.229291 13.800924 10.575196 10.606668 10.477016 32 H 8.307941 5.347610 5.339667 5.606248 6.149037 33 H 5.002963 5.702132 5.559810 2.696611 3.409451 34 H 4.882731 2.564905 4.541705 2.439231 2.086949 35 H 8.242898 2.611837 4.557415 6.129714 5.894062 36 H 3.785207 6.164492 2.225798 3.385962 3.619122 37 H 2.444205 9.420289 7.725841 5.260948 5.124019 38 H 4.423312 11.184494 8.848095 7.203055 7.089536 39 H 6.781695 13.186854 10.500759 9.481630 9.347330 40 H 7.176480 11.829177 8.253598 9.059590 8.961576 41 H 4.978282 9.516187 5.986145 6.606442 6.540543 42 H 4.902591 6.201064 2.364875 3.311129 4.076319 43 H 3.863298 6.658169 3.926762 2.517595 3.458122 6 7 8 9 10 6 N 0.000000 7 N 2.274021 0.000000 8 N 2.198064 1.363640 0.000000 9 N 8.008047 6.934031 6.045686 0.000000 10 N 15.598488 14.370300 13.565284 7.626370 0.000000 11 C 1.366329 1.323682 2.090048 8.001119 15.532624 12 C 1.320523 2.222219 1.356195 6.812371 14.372438 13 C 3.604796 2.439456 1.444480 4.683343 12.140442 14 C 4.306073 3.385475 2.484660 3.791286 11.406296 15 C 4.321527 3.221382 2.890424 4.719850 12.156150 16 C 4.170359 3.707319 3.444257 5.694093 13.073364 17 C 4.782751 4.268334 4.400102 6.778505 13.930774 18 C 5.507739 4.473537 4.898550 7.034098 13.923402 19 C 5.556442 4.022196 4.467436 6.265840 13.086120 20 C 5.020983 3.377525 3.512803 5.119785 12.211927 21 C 5.750673 4.600277 3.783953 2.387737 9.957060 22 C 6.734224 5.838654 4.858819 1.341214 8.927890 23 C 8.495623 7.995995 6.840715 2.313875 7.790084 24 C 8.886209 8.031043 7.021777 1.350466 6.880665 25 C 10.310765 9.333739 8.384968 2.445304 5.405554 26 C 11.316150 10.497194 9.465707 3.729497 4.842101 27 C 12.636820 11.718103 10.735609 4.872998 3.516134 28 C 13.046144 11.909815 11.049428 5.079180 2.596202 29 C 12.189217 10.901352 10.142560 4.227393 3.520903 30 C 10.816656 9.581428 8.790882 2.839983 4.846026 31 C 14.452726 13.261085 12.433659 6.480029 1.163294 32 H 2.155990 2.101345 3.132486 8.939835 16.431147 33 H 2.151970 3.247381 2.139342 6.610906 14.086842 34 H 3.978483 4.082892 3.564326 5.888238 13.298821 35 H 6.310841 5.358104 5.899915 7.972735 14.630782 36 H 6.259099 4.756421 4.205119 2.561557 9.743956 37 H 9.228189 8.901097 7.691996 3.348671 7.722027 38 H 11.163914 10.551972 9.429922 4.086396 5.641205 39 H 13.437457 12.619462 11.587472 5.836883 3.494074 40 H 12.684889 11.249366 10.600025 4.864816 3.501696 41 H 10.217358 8.841171 8.158371 2.473257 5.665537 42 H 4.222740 2.500019 2.053893 4.773004 11.990232 43 H 4.024065 3.252600 2.086968 4.577724 11.869801 11 12 13 14 15 11 C 0.000000 12 C 2.095689 0.000000 13 C 3.474052 2.532485 0.000000 14 C 4.291622 3.243179 1.556202 0.000000 15 C 4.030505 3.651537 2.551270 1.574374 0.000000 16 C 4.087712 3.744760 3.552526 2.577816 1.399956 17 C 4.483523 4.694686 4.688626 3.855052 2.409698 18 C 4.872881 5.478711 5.081217 4.388085 2.814664 19 C 4.762227 5.350957 4.392253 3.841143 2.391625 20 C 4.354413 4.534519 3.147621 2.587475 1.398107 21 C 5.651197 4.646833 2.516712 1.479987 2.468727 22 C 6.820544 5.529040 3.570743 2.578602 3.684343 23 C 8.847598 7.217144 5.638125 4.771527 5.951065 24 C 9.029727 7.634989 5.688813 4.817732 5.855060 25 C 10.389788 9.064564 7.009690 6.184210 7.126783 26 C 11.503924 10.037186 8.116951 7.328122 8.355080 27 C 12.768659 11.363858 9.357729 8.587091 9.548256 28 C 13.035079 11.811487 9.637790 8.870046 9.689278 29 C 12.067164 11.001647 8.728561 7.954681 8.656035 30 C 10.723858 9.627477 7.386659 6.579677 7.323952 31 C 14.408936 13.223082 11.013449 10.265934 11.043174 32 H 1.080985 3.137817 4.461300 5.244303 4.774331 33 H 3.156024 1.079670 2.862183 3.350352 4.053197 34 H 4.251662 3.494755 3.773007 2.796165 2.175694 35 H 5.633850 6.421964 6.151216 5.471596 3.897353 36 H 5.928934 5.263678 2.944450 2.194728 2.694551 37 H 9.685777 7.945715 6.550958 5.722583 6.917862 38 H 11.477660 9.867398 8.143378 7.377798 8.504576 39 H 13.637254 12.148339 10.229346 9.477623 10.488586 40 H 12.455397 11.543711 9.192643 8.444189 9.013279 41 H 10.017432 9.084157 6.767683 5.961558 6.568973 42 H 3.754363 3.352393 1.087726 2.179114 2.835428 43 H 4.141270 2.809234 1.093206 2.157970 3.487232 16 17 18 19 20 16 C 0.000000 17 C 1.390905 0.000000 18 C 2.438644 1.402283 0.000000 19 C 2.754642 2.365395 1.374103 0.000000 20 C 2.408261 2.756364 2.408577 1.364485 0.000000 21 C 3.605317 4.759727 5.068013 4.310993 3.027630 22 C 4.599873 5.802212 6.228751 5.568128 4.349367 23 C 6.600647 7.836370 8.438791 7.922754 6.758007 24 C 6.692876 7.827635 8.205939 7.530585 6.394152 25 C 8.000633 9.053897 9.313985 8.576225 7.505072 26 C 9.153505 10.248826 10.597742 9.915129 8.829862 27 C 10.377585 11.414374 11.674465 10.948724 9.912976 28 C 10.595401 11.529056 11.623180 10.816721 9.860939 29 C 9.621680 10.485662 10.469347 9.606542 8.696836 30 C 8.290904 9.208182 9.259772 8.416788 7.445527 31 C 11.956612 12.844978 12.878420 12.052487 11.144626 32 H 4.730306 4.837097 5.058712 5.041051 4.892305 33 H 4.080290 5.183552 6.122602 6.041382 5.134452 34 H 1.082030 2.131049 3.403416 3.834728 3.403272 35 H 3.408217 2.153692 1.087655 2.175898 3.406397 36 H 3.984790 4.923080 4.925165 3.945900 2.712718 37 H 7.467770 8.711242 9.390218 8.939415 7.789531 38 H 9.215937 10.380014 10.861785 10.257360 9.131469 39 H 11.274339 12.338876 12.656899 11.965310 10.915568 40 H 10.016243 10.779859 10.625884 9.710218 8.891454 41 H 7.594373 8.437788 8.379767 7.478543 6.551305 42 H 4.042767 4.995380 5.088468 4.156947 2.921848 43 H 4.413175 5.643555 6.129291 5.455259 4.174262 21 22 23 24 25 21 C 0.000000 22 C 1.387334 0.000000 23 C 3.825610 2.452991 0.000000 24 C 3.551914 2.240900 1.397200 0.000000 25 C 4.825328 3.620060 2.553924 1.475332 0.000000 26 C 6.051048 4.755214 3.030714 2.516554 1.404960 27 C 7.248594 6.012646 4.417153 3.789186 2.429477 28 C 7.443227 6.357579 5.233091 4.284486 2.809357 29 C 6.488443 5.562333 4.975541 3.769000 2.428471 30 C 5.120967 4.174811 3.796796 2.487606 1.405561 31 C 8.824515 7.773924 6.640778 5.717376 4.242264 32 H 6.569601 7.792348 9.880128 10.013812 11.351782 33 H 4.662535 5.298346 6.674589 7.268217 8.722639 34 H 3.921085 4.694912 6.407274 6.723301 8.097133 35 H 6.103193 7.231160 9.401845 9.136043 10.187915 36 H 1.083171 2.089336 4.485644 3.888486 4.938782 37 H 4.873534 3.516165 1.080548 2.229226 2.936369 38 H 6.236175 4.872806 2.727816 2.751045 2.167472 39 H 8.185975 6.904505 5.074223 4.665669 3.413133 40 H 6.965658 6.200485 5.919977 4.637173 3.412280 41 H 4.484417 3.776973 4.066120 2.674123 2.149424 42 H 2.708673 3.879313 6.088556 5.900554 7.093735 43 H 2.804403 3.488830 5.207577 5.396762 6.719680 26 27 28 29 30 26 C 0.000000 27 C 1.388503 0.000000 28 C 2.418030 1.404914 0.000000 29 C 2.792840 2.429535 1.405106 0.000000 30 C 2.419534 2.795011 2.419287 1.388313 0.000000 31 C 3.727721 2.458381 1.432909 2.461152 3.730216 32 H 12.499318 13.745656 13.959941 12.946409 11.618902 33 H 9.583990 10.941225 11.505340 10.803603 9.427796 34 H 9.140329 10.419833 10.775215 9.911300 8.559022 35 H 11.475144 12.509061 12.400770 11.223562 10.064943 36 H 6.269837 7.340509 7.331129 6.231766 4.932846 37 H 2.894423 4.228979 5.277470 5.304450 4.312243 38 H 1.084757 2.132756 3.393319 3.877436 3.409677 39 H 2.151263 1.084452 2.158532 3.411101 3.879441 40 H 3.877379 3.410883 2.158332 1.084556 2.150548 41 H 3.397526 3.878472 3.405062 2.150354 1.083534 42 H 8.279020 9.433806 9.568997 8.565761 7.279602 43 H 7.706902 8.967994 9.359537 8.567859 7.240112 31 32 33 34 35 31 C 0.000000 32 H 15.318421 0.000000 33 H 12.929335 4.169898 0.000000 34 H 12.164137 4.975064 3.586466 0.000000 35 H 13.615100 5.652078 7.089083 4.277185 0.000000 36 H 8.649318 6.748888 5.451421 4.537689 5.904738 37 H 6.612755 10.734925 7.298988 7.169781 10.341544 38 H 4.589237 12.506053 9.310101 9.077594 11.770873 39 H 2.676482 14.634669 11.661062 11.251251 13.497371 40 H 2.680207 13.281823 11.432648 10.405334 11.318714 41 H 4.608648 10.865098 8.993677 7.973644 9.164849 42 H 10.895017 4.597298 3.851712 4.497013 6.119396 43 H 10.739767 5.169643 2.807027 4.442775 7.206682 36 37 38 39 40 36 H 0.000000 37 H 5.563936 0.000000 38 H 6.625466 2.232621 0.000000 39 H 8.342146 4.676824 2.457340 0.000000 40 H 6.552950 6.327970 4.961934 4.304826 0.000000 41 H 4.122052 4.791339 4.302237 4.962913 2.484516 42 H 2.721763 7.062222 8.431240 10.354588 8.919870 43 H 3.386170 6.035562 7.638562 9.775271 9.118968 41 42 43 41 H 0.000000 42 H 6.564366 0.000000 43 H 6.751770 1.787785 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): 0.3319744 0.0572773 0.0543290 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 2799.1029359207 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2799.0546078466 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27449.chk" B after Tr= -0.000013 0.000007 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1754.77273048 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000301 0.000000013 -0.000000033 2 9 0.000000026 -0.000000379 0.000000054 3 9 -0.000000335 0.000000021 -0.000000098 4 8 0.000000191 0.000000055 0.000000043 5 1 0.000000199 -0.000000119 0.000000048 6 7 0.000000153 0.000000186 0.000000023 7 7 -0.000000090 0.000000227 -0.000000075 8 7 0.000000059 0.000000157 0.000000000 9 7 0.000000004 0.000000061 -0.000000084 10 7 -0.000000160 -0.000000046 -0.000000057 11 6 -0.000000006 0.000000228 0.000000022 12 6 0.000000165 0.000000214 0.000000020 13 6 0.000000013 0.000000216 0.000000017 14 6 0.000000044 0.000000000 0.000000045 15 6 -0.000000131 -0.000000060 -0.000000080 16 6 0.000000004 -0.000000154 -0.000000021 17 6 -0.000000047 -0.000000277 0.000000021 18 6 -0.000000225 -0.000000283 0.000000003 19 6 -0.000000347 -0.000000368 -0.000000111 20 6 -0.000000250 -0.000000015 -0.000000028 21 6 -0.000000044 0.000000041 -0.000000010 22 6 0.000000075 0.000000057 -0.000000013 23 6 0.000000257 -0.000000040 0.000000066 24 6 0.000000099 0.000000063 0.000000059 25 6 0.000000043 0.000000026 0.000000003 26 6 0.000000145 0.000000007 0.000000105 27 6 0.000000089 0.000000043 0.000000049 28 6 -0.000000060 -0.000000020 -0.000000026 29 6 -0.000000171 -0.000000042 0.000000001 30 6 -0.000000124 0.000000019 -0.000000015 31 6 -0.000000101 -0.000000019 -0.000000004 32 1 -0.000000072 0.000000182 -0.000000017 33 1 0.000000293 0.000000206 0.000000067 34 1 0.000000135 -0.000000194 0.000000039 35 1 -0.000000285 -0.000000420 -0.000000028 36 1 -0.000000155 0.000000018 -0.000000044 37 1 0.000000347 -0.000000069 0.000000141 38 1 0.000000287 -0.000000012 0.000000044 39 1 0.000000181 0.000000016 0.000000039 40 1 -0.000000286 -0.000000053 -0.000000063 41 1 -0.000000186 -0.000000027 -0.000000061 42 1 -0.000000115 0.000000246 -0.000000043 43 1 0.000000083 0.000000296 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000420 RMS 0.000000145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000026 Search for a local minimum. Step number 29 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 29 DE= -1.32D-11 DEPred=-1.73D-12 R= 7.62D+00 Trust test= 7.62D+00 RLast= 2.70D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 0 1 -1 -1 0 0 Eigenvalues --- 0.00188 0.00497 0.00529 0.00667 0.00720 Eigenvalues --- 0.01040 0.01289 0.01445 0.01489 0.01731 Eigenvalues --- 0.01767 0.01868 0.01887 0.01969 0.02005 Eigenvalues --- 0.02020 0.02026 0.02084 0.02092 0.02127 Eigenvalues --- 0.02134 0.02150 0.02161 0.02169 0.02176 Eigenvalues --- 0.02262 0.02283 0.02325 0.02394 0.02495 Eigenvalues --- 0.02807 0.03613 0.04161 0.04951 0.05141 Eigenvalues --- 0.05527 0.05681 0.07084 0.07286 0.07619 Eigenvalues --- 0.07751 0.08462 0.09358 0.12821 0.14257 Eigenvalues --- 0.15288 0.15652 0.15841 0.15992 0.16001 Eigenvalues --- 0.16005 0.16011 0.16024 0.16057 0.16339 Eigenvalues --- 0.17287 0.18480 0.20473 0.22036 0.22734 Eigenvalues --- 0.22967 0.23443 0.23765 0.23819 0.23878 Eigenvalues --- 0.24043 0.24516 0.24814 0.24862 0.24992 Eigenvalues --- 0.25025 0.25268 0.25478 0.25770 0.25871 Eigenvalues --- 0.26233 0.29278 0.31316 0.32124 0.33936 Eigenvalues --- 0.34422 0.34934 0.35122 0.35337 0.35396 Eigenvalues --- 0.35411 0.35454 0.35473 0.35620 0.35856 Eigenvalues --- 0.35882 0.36120 0.36951 0.38164 0.39936 Eigenvalues --- 0.40551 0.40980 0.41188 0.41506 0.42026 Eigenvalues --- 0.43715 0.44309 0.44699 0.44801 0.45062 Eigenvalues --- 0.45538 0.46147 0.46271 0.46630 0.47757 Eigenvalues --- 0.49543 0.50654 0.51131 0.51856 0.52404 Eigenvalues --- 0.52836 0.53880 0.54634 0.56024 0.56493 Eigenvalues --- 0.61889 0.63732 1.25636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-3.52211992D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88406919D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000303 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 3.39877 0.00000 0.00000 0.00000 0.00000 3.39877 R2 3.23320 0.00000 0.00000 0.00000 0.00000 3.23320 R3 2.54830 -0.00000 0.00000 -0.00000 -0.00000 2.54830 R4 2.58685 -0.00000 0.00000 -0.00000 -0.00000 2.58685 R5 1.83015 0.00000 0.00000 0.00000 0.00000 1.83015 R6 2.69173 -0.00000 0.00000 -0.00000 -0.00000 2.69173 R7 2.58199 0.00000 0.00000 0.00000 0.00000 2.58199 R8 2.49543 -0.00000 0.00000 0.00000 0.00000 2.49543 R9 2.57691 0.00000 0.00000 0.00000 0.00000 2.57691 R10 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R11 2.56284 -0.00000 0.00000 -0.00000 -0.00000 2.56284 R12 2.72967 0.00000 0.00000 0.00000 0.00000 2.72967 R13 2.53453 0.00000 0.00000 -0.00000 -0.00000 2.53453 R14 2.55201 0.00000 0.00000 0.00000 0.00000 2.55201 R15 2.19831 -0.00000 0.00000 -0.00000 -0.00000 2.19831 R16 2.04277 -0.00000 0.00000 0.00000 0.00000 2.04277 R17 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 R18 2.94079 0.00000 0.00000 0.00000 0.00000 2.94079 R19 2.05550 -0.00000 0.00000 -0.00000 -0.00000 2.05550 R20 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R21 2.97514 0.00000 0.00000 0.00000 0.00000 2.97514 R22 2.79677 -0.00000 0.00000 -0.00000 -0.00000 2.79677 R23 2.64553 -0.00000 0.00000 -0.00000 -0.00000 2.64553 R24 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R25 2.62843 -0.00000 0.00000 -0.00000 -0.00000 2.62843 R26 2.04474 -0.00000 0.00000 -0.00000 -0.00000 2.04474 R27 2.64993 -0.00000 0.00000 -0.00000 -0.00000 2.64993 R28 2.59668 -0.00000 0.00000 -0.00000 -0.00000 2.59668 R29 2.05537 -0.00000 0.00000 -0.00000 -0.00000 2.05537 R30 2.57850 -0.00000 0.00000 -0.00000 -0.00000 2.57850 R31 2.62168 -0.00000 0.00000 0.00000 0.00000 2.62168 R32 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R33 2.64032 0.00000 0.00000 0.00000 0.00000 2.64032 R34 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R35 2.78797 0.00000 0.00000 0.00000 0.00000 2.78797 R36 2.65499 0.00000 0.00000 0.00000 0.00000 2.65499 R37 2.65613 0.00000 0.00000 0.00000 0.00000 2.65613 R38 2.62389 0.00000 0.00000 0.00000 0.00000 2.62389 R39 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R40 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R41 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R42 2.65526 -0.00000 0.00000 -0.00000 -0.00000 2.65526 R43 2.70781 -0.00000 0.00000 -0.00000 -0.00000 2.70781 R44 2.62353 0.00000 0.00000 0.00000 0.00000 2.62353 R45 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 A1 1.54725 0.00000 0.00000 0.00000 0.00000 1.54725 A2 1.89485 0.00000 0.00000 0.00000 0.00000 1.89485 A3 1.78903 -0.00000 0.00000 -0.00000 -0.00000 1.78903 A4 1.78196 -0.00000 0.00000 -0.00000 -0.00000 1.78196 A5 1.91252 -0.00000 0.00000 0.00000 0.00000 1.91252 A6 2.10473 -0.00000 0.00000 -0.00000 -0.00000 2.10473 A7 2.25873 0.00000 0.00000 0.00000 0.00000 2.25873 A8 1.96730 0.00000 0.00000 0.00000 0.00000 1.96730 A9 2.01431 0.00000 0.00000 0.00000 0.00000 2.01431 A10 2.14840 -0.00000 0.00000 -0.00000 -0.00000 2.14840 A11 2.12046 0.00000 0.00000 0.00000 0.00000 2.12046 A12 1.92682 0.00000 0.00000 0.00000 0.00000 1.92682 A13 2.21897 0.00000 0.00000 0.00000 0.00000 2.21897 A14 2.13736 -0.00000 0.00000 -0.00000 -0.00000 2.13736 A15 1.95024 0.00000 0.00000 -0.00000 -0.00000 1.95024 A16 1.87752 -0.00000 0.00000 -0.00000 -0.00000 1.87752 A17 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A18 1.91538 0.00000 0.00000 0.00000 0.00000 1.91538 A19 1.88142 0.00000 0.00000 0.00000 0.00000 1.88142 A20 1.92189 0.00000 0.00000 0.00000 0.00000 1.92189 A21 1.82577 -0.00000 0.00000 0.00000 0.00000 1.82577 A22 1.94329 -0.00000 0.00000 -0.00000 -0.00000 1.94329 A23 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A24 1.90527 0.00000 0.00000 0.00000 0.00000 1.90527 A25 1.95387 0.00000 0.00000 0.00000 0.00000 1.95387 A26 1.88170 -0.00000 0.00000 -0.00000 -0.00000 1.88170 A27 2.09506 -0.00000 0.00000 -0.00000 -0.00000 2.09506 A28 2.11034 0.00000 0.00000 0.00000 0.00000 2.11034 A29 2.07324 -0.00000 0.00000 0.00000 0.00000 2.07324 A30 2.08403 -0.00000 0.00000 0.00000 0.00000 2.08403 A31 2.12834 0.00000 0.00000 0.00000 0.00000 2.12834 A32 2.06811 0.00000 0.00000 -0.00000 -0.00000 2.06811 A33 2.07007 -0.00000 0.00000 0.00000 0.00000 2.07007 A34 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A35 2.12291 0.00000 0.00000 -0.00000 -0.00000 2.12291 A36 2.03941 -0.00000 0.00000 -0.00000 -0.00000 2.03941 A37 2.08074 0.00000 0.00000 0.00000 0.00000 2.08074 A38 2.16094 0.00000 0.00000 0.00000 0.00000 2.16094 A39 2.14960 0.00000 0.00000 0.00000 0.00000 2.14960 A40 2.07036 0.00000 0.00000 0.00000 0.00000 2.07036 A41 2.11819 0.00000 0.00000 0.00000 0.00000 2.11819 A42 2.09308 -0.00000 0.00000 -0.00000 -0.00000 2.09308 A43 2.23586 0.00000 0.00000 0.00000 0.00000 2.23586 A44 2.04121 -0.00000 0.00000 -0.00000 -0.00000 2.04121 A45 2.00611 0.00000 0.00000 -0.00000 -0.00000 2.00611 A46 1.95891 0.00000 0.00000 0.00000 0.00000 1.95891 A47 2.19214 0.00000 0.00000 0.00000 0.00000 2.19214 A48 2.13110 -0.00000 0.00000 -0.00000 -0.00000 2.13110 A49 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.10395 0.00000 0.00000 -0.00000 -0.00000 2.10395 A51 2.23013 0.00000 0.00000 0.00000 0.00000 2.23013 A52 2.00223 -0.00000 0.00000 -0.00000 -0.00000 2.00223 A53 2.09056 0.00000 0.00000 -0.00000 -0.00000 2.09056 A54 2.19030 0.00000 0.00000 0.00000 0.00000 2.19030 A55 2.12524 0.00000 0.00000 0.00000 0.00000 2.12524 A56 2.08393 -0.00000 0.00000 -0.00000 -0.00000 2.08393 A57 2.07401 -0.00000 0.00000 -0.00000 -0.00000 2.07401 A58 2.10917 -0.00000 0.00000 -0.00000 -0.00000 2.10917 A59 2.10324 -0.00000 0.00000 -0.00000 -0.00000 2.10324 A60 2.07072 0.00000 0.00000 0.00000 0.00000 2.07072 A61 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A62 2.10138 -0.00000 0.00000 -0.00000 -0.00000 2.10138 A63 2.08905 0.00000 0.00000 0.00000 0.00000 2.08905 A64 2.08870 0.00000 0.00000 0.00000 0.00000 2.08870 A65 2.09540 -0.00000 0.00000 -0.00000 -0.00000 2.09540 A66 2.09908 -0.00000 0.00000 -0.00000 -0.00000 2.09908 A67 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A68 2.08831 -0.00000 0.00000 0.00000 0.00000 2.08831 A69 2.10034 -0.00000 0.00000 -0.00000 -0.00000 2.10034 A70 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A71 2.07457 -0.00000 0.00000 -0.00000 -0.00000 2.07457 A72 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A73 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 A74 3.14108 -0.00000 0.00000 -0.00000 -0.00000 3.14108 D1 -0.00486 0.00000 0.00000 0.00000 0.00000 -0.00486 D2 3.08840 0.00000 0.00000 0.00000 0.00000 3.08840 D3 -0.00283 -0.00000 0.00000 -0.00000 -0.00000 -0.00283 D4 3.12390 -0.00000 0.00000 0.00000 0.00000 3.12390 D5 -2.94009 0.00000 0.00000 0.00000 0.00000 -2.94009 D6 -0.88446 0.00000 0.00000 0.00000 0.00000 -0.88446 D7 1.22355 -0.00000 0.00000 -0.00000 -0.00000 1.22355 D8 0.00322 -0.00000 0.00000 -0.00000 -0.00000 0.00322 D9 3.13833 0.00000 0.00000 0.00000 0.00000 3.13833 D10 -0.01178 -0.00000 0.00000 -0.00000 -0.00000 -0.01178 D11 3.12098 0.00000 0.00000 0.00000 0.00000 3.12098 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03791 -0.00000 0.00000 0.00000 0.00000 -3.03791 D14 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D15 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D16 0.01670 0.00000 0.00000 0.00000 0.00000 0.01670 D17 -3.11655 -0.00000 0.00000 -0.00000 -0.00000 -3.11655 D18 3.02776 -0.00000 0.00000 -0.00000 -0.00000 3.02776 D19 -0.10549 -0.00000 0.00000 -0.00000 -0.00000 -0.10549 D20 1.75555 -0.00000 0.00000 -0.00000 -0.00000 1.75555 D21 -0.34784 -0.00000 0.00000 -0.00000 -0.00000 -0.34784 D22 -2.44007 -0.00000 0.00000 -0.00000 -0.00000 -2.44007 D23 -1.24308 -0.00000 0.00000 -0.00000 -0.00000 -1.24308 D24 2.93671 -0.00000 0.00000 -0.00000 -0.00000 2.93671 D25 0.84448 0.00000 0.00000 -0.00000 -0.00000 0.84448 D26 0.01152 -0.00000 0.00000 -0.00000 -0.00000 0.01152 D27 -3.08368 -0.00000 0.00000 -0.00000 -0.00000 -3.08368 D28 -0.01410 0.00000 0.00000 0.00000 0.00000 -0.01410 D29 3.14089 0.00000 0.00000 -0.00000 -0.00000 3.14089 D30 1.17462 -0.00000 0.00000 0.00000 0.00000 1.17462 D31 -0.90683 0.00000 0.00000 0.00000 0.00000 -0.90683 D32 -2.98882 0.00000 0.00000 0.00000 0.00000 -2.98882 D33 -3.02742 -0.00000 0.00000 0.00000 0.00000 -3.02742 D34 1.17431 -0.00000 0.00000 0.00000 0.00000 1.17431 D35 -0.90768 0.00000 0.00000 0.00000 0.00000 -0.90768 D36 -0.93420 -0.00000 0.00000 0.00000 0.00000 -0.93420 D37 -3.01565 -0.00000 0.00000 0.00000 0.00000 -3.01565 D38 1.18554 0.00000 0.00000 0.00000 0.00000 1.18554 D39 -0.08401 -0.00000 0.00000 -0.00000 -0.00000 -0.08401 D40 -3.12214 -0.00000 0.00000 -0.00000 -0.00000 -3.12214 D41 1.92296 -0.00000 0.00000 -0.00000 -0.00000 1.92296 D42 -1.11517 -0.00000 0.00000 -0.00000 -0.00000 -1.11517 D43 -2.23402 0.00000 0.00000 0.00000 0.00000 -2.23402 D44 1.01104 0.00000 0.00000 0.00000 0.00000 1.01104 D45 0.16315 -0.00000 0.00000 -0.00000 -0.00000 0.16315 D46 -2.98267 0.00000 0.00000 -0.00000 -0.00000 -2.98267 D47 -1.88086 -0.00000 0.00000 -0.00000 -0.00000 -1.88087 D48 1.25650 -0.00000 0.00000 -0.00000 -0.00000 1.25650 D49 2.30650 -0.00000 0.00000 -0.00000 -0.00000 2.30650 D50 -0.83931 -0.00000 0.00000 -0.00000 -0.00000 -0.83932 D51 -3.06447 -0.00000 0.00000 0.00000 0.00000 -3.06447 D52 -0.00301 -0.00000 0.00000 0.00000 0.00000 -0.00301 D53 -0.02415 -0.00000 0.00000 -0.00000 -0.00000 -0.02415 D54 3.03731 0.00000 0.00000 0.00000 0.00000 3.03731 D55 0.02752 0.00000 0.00000 0.00000 0.00000 0.02752 D56 3.11005 -0.00000 0.00000 -0.00000 -0.00000 3.11005 D57 -3.01188 0.00000 0.00000 0.00000 0.00000 -3.01188 D58 0.07065 -0.00000 0.00000 -0.00000 -0.00000 0.07065 D59 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13483 D60 -0.05509 -0.00000 0.00000 -0.00000 -0.00000 -0.05509 D61 0.08413 0.00000 0.00000 0.00000 0.00000 0.08413 D62 -3.11932 -0.00000 0.00000 -0.00000 -0.00000 -3.11932 D63 -3.11872 -0.00000 0.00000 0.00000 0.00000 -3.11872 D64 0.08969 -0.00000 0.00000 0.00000 0.00000 0.08969 D65 0.08538 0.00000 0.00000 0.00000 0.00000 0.08538 D66 -2.98940 0.00000 0.00000 0.00000 0.00000 -2.98940 D67 -0.03793 -0.00000 0.00000 -0.00000 -0.00000 -0.03793 D68 3.03346 -0.00000 0.00000 -0.00000 -0.00000 3.03346 D69 3.04134 -0.00000 0.00000 -0.00000 -0.00000 3.04134 D70 -0.03953 0.00000 0.00000 0.00000 0.00000 -0.03953 D71 0.06263 -0.00000 0.00000 0.00000 0.00000 0.06263 D72 -3.13178 0.00000 0.00000 0.00000 0.00000 -3.13178 D73 -3.07481 -0.00000 0.00000 -0.00000 -0.00000 -3.07481 D74 0.01397 -0.00000 0.00000 0.00000 0.00000 0.01397 D75 0.01017 0.00000 0.00000 0.00000 0.00000 0.01017 D76 3.13749 -0.00000 0.00000 0.00000 0.00000 3.13749 D77 -3.11523 0.00000 0.00000 -0.00000 -0.00000 -3.11523 D78 0.01209 -0.00000 0.00000 -0.00000 -0.00000 0.01209 D79 -3.02436 -0.00000 0.00000 -0.00000 -0.00000 -3.02436 D80 0.11627 -0.00000 0.00000 -0.00000 -0.00000 0.11627 D81 0.13217 -0.00000 0.00000 -0.00000 -0.00000 0.13217 D82 -3.01038 -0.00000 0.00000 -0.00000 -0.00000 -3.01038 D83 -3.13671 0.00000 0.00000 -0.00000 -0.00000 -3.13671 D84 0.01639 -0.00000 0.00000 -0.00000 -0.00000 0.01638 D85 0.00584 0.00000 0.00000 -0.00000 -0.00000 0.00584 D86 -3.12425 -0.00000 0.00000 -0.00000 -0.00000 -3.12425 D87 3.13705 0.00000 0.00000 0.00000 0.00000 3.13705 D88 -0.00391 -0.00000 0.00000 0.00000 0.00000 -0.00391 D89 -0.00548 0.00000 0.00000 0.00000 0.00000 -0.00548 D90 3.13675 -0.00000 0.00000 0.00000 0.00000 3.13675 D91 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D92 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D93 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D94 -0.00935 0.00000 0.00000 0.00000 0.00000 -0.00935 D95 -0.00224 0.00000 0.00000 0.00000 0.00000 -0.00224 D96 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D97 3.13542 0.00000 0.00000 0.00000 0.00000 3.13542 D98 -0.00414 0.00000 0.00000 0.00000 0.00000 -0.00414 D99 0.00260 0.00000 0.00000 -0.00000 -0.00000 0.00260 D100 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D101 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D102 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D103 0.00131 -0.00000 0.00000 -0.00000 -0.00000 0.00131 D104 -3.14093 0.00000 0.00000 -0.00000 -0.00000 -3.14093 D105 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13939 D106 0.00156 0.00000 0.00000 -0.00000 -0.00000 0.00156 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.503837D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.208054 5.309851 7.774259 2 9 0 -0.100080 7.436032 1.226490 3 9 0 2.961873 10.161401 4.845382 4 8 0 2.660673 5.909026 5.050527 5 1 0 1.706648 5.742392 5.046680 6 7 0 4.935982 6.140570 1.563493 7 7 0 4.867222 8.182336 2.562311 8 7 0 4.705169 7.188497 3.481841 9 7 0 1.855295 7.698319 8.789253 10 7 0 -0.101732 9.184267 16.008915 11 6 0 5.005097 7.499266 1.436904 12 6 0 4.737769 5.983903 2.859622 13 6 0 4.390209 7.502698 4.856106 14 6 0 2.875435 7.313027 5.158177 15 6 0 2.032337 8.105172 4.090307 16 6 0 1.286023 7.410450 3.131008 17 6 0 0.620518 8.120950 2.137576 18 6 0 0.623470 9.522929 2.108541 19 6 0 1.399187 10.161451 3.045937 20 6 0 2.110460 9.498371 4.003139 21 6 0 2.509541 7.828008 6.496563 22 6 0 2.180748 7.102601 7.632509 23 6 0 1.777700 5.474001 9.422029 24 6 0 1.639464 6.815316 9.787994 25 6 0 1.272057 7.303366 11.130910 26 6 0 1.173653 6.436036 12.231805 27 6 0 0.820692 6.915166 13.486314 28 6 0 0.559474 8.283927 13.665315 29 6 0 0.660235 9.160177 12.571535 30 6 0 1.013402 8.671803 11.320864 31 6 0 0.194721 8.781865 14.958467 32 1 0 5.166949 7.996433 0.490776 33 1 0 4.606448 5.053359 3.391157 34 1 0 1.267931 6.329253 3.092588 35 1 0 -0.022839 10.040722 1.403440 36 1 0 2.495687 8.903834 6.621719 37 1 0 1.632248 4.600540 10.041297 38 1 0 1.383062 5.377634 12.119427 39 1 0 0.748636 6.239498 14.331487 40 1 0 0.460050 10.217004 12.710472 41 1 0 1.093582 9.341877 10.473150 42 1 0 4.672462 8.538821 5.029107 43 1 0 4.949491 6.843852 5.525603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.260950 0.000000 3 F 5.717001 5.468051 0.000000 4 O 2.825347 4.957496 4.267962 0.000000 5 H 2.806810 4.552640 4.598234 0.968476 0.000000 6 N 6.834127 5.210923 5.552926 4.170137 4.766522 7 N 6.518185 5.197641 3.572040 4.028401 4.702621 8 N 5.309401 5.313973 3.706276 2.877114 3.678460 9 N 2.619051 7.815861 4.779688 4.222354 4.225470 10 N 9.389131 14.885444 11.617442 11.766238 11.631308 11 C 7.264919 5.109903 4.783247 4.591673 5.195850 12 C 5.568434 5.308538 4.954648 3.019934 3.745564 13 C 4.252763 5.774188 3.018106 2.359848 3.215042 14 C 3.361843 4.932239 2.866802 1.424405 1.960966 15 C 4.627763 3.632685 2.379549 2.477879 2.569718 16 C 5.179038 2.355658 3.649012 2.797944 2.574712 17 C 6.495748 1.348500 4.120389 4.188093 3.911535 18 C 7.236109 2.378378 3.655964 5.085840 4.909011 19 C 6.822705 3.603624 2.383272 4.867529 4.860615 20 C 5.636893 4.104816 1.368900 3.779306 3.919109 21 C 2.839808 5.893847 2.894085 2.407561 2.663942 22 C 1.798552 6.808116 4.211235 2.884715 2.959975 23 C 1.710934 8.633799 6.657304 4.480950 4.384148 24 C 2.577760 8.758462 6.113466 4.930296 4.861660 25 C 4.014636 9.999895 7.108566 6.390892 6.296297 26 C 4.712536 11.123819 8.463765 7.352532 7.238179 27 C 6.093389 12.305382 9.475675 8.692546 8.566664 28 C 6.802021 12.485124 9.332077 9.179857 9.058492 29 C 6.343075 11.500469 8.123634 8.434292 8.330646 30 C 5.030737 10.230511 6.924400 7.047238 6.958981 31 C 8.229292 13.800920 10.575195 10.606668 10.477015 32 H 8.307942 5.347608 5.339666 5.606247 6.149036 33 H 5.002965 5.702133 5.559810 2.696612 3.409452 34 H 4.882730 2.564904 4.541705 2.439231 2.086949 35 H 8.242897 2.611837 4.557415 6.129714 5.894061 36 H 3.785207 6.164491 2.225798 3.385962 3.619122 37 H 2.444205 9.420287 7.725841 5.260949 5.124018 38 H 4.423312 11.184489 8.848096 7.203056 7.089535 39 H 6.781695 13.186848 10.500759 9.481631 9.347328 40 H 7.176480 11.829175 8.253596 9.059590 8.961577 41 H 4.978282 9.516186 5.986143 6.606442 6.540544 42 H 4.902592 6.201064 2.364875 3.311129 4.076319 43 H 3.863300 6.658169 3.926762 2.517595 3.458122 6 7 8 9 10 6 N 0.000000 7 N 2.274021 0.000000 8 N 2.198064 1.363640 0.000000 9 N 8.008047 6.934031 6.045686 0.000000 10 N 15.598489 14.370301 13.565286 7.626370 0.000000 11 C 1.366329 1.323682 2.090048 8.001120 15.532625 12 C 1.320523 2.222219 1.356195 6.812372 14.372439 13 C 3.604796 2.439456 1.444480 4.683344 12.140444 14 C 4.306072 3.385474 2.484660 3.791286 11.406296 15 C 4.321527 3.221381 2.890424 4.719849 12.156148 16 C 4.170359 3.707318 3.444257 5.694092 13.073362 17 C 4.782751 4.268333 4.400102 6.778503 13.930770 18 C 5.507739 4.473536 4.898550 7.034096 13.923398 19 C 5.556441 4.022195 4.467436 6.265838 13.086117 20 C 5.020983 3.377524 3.512803 5.119784 12.211925 21 C 5.750673 4.600277 3.783953 2.387737 9.957059 22 C 6.734224 5.838654 4.858820 1.341214 8.927890 23 C 8.495625 7.995996 6.840716 2.313875 7.790084 24 C 8.886210 8.031044 7.021779 1.350466 6.880665 25 C 10.310766 9.333739 8.384969 2.445304 5.405554 26 C 11.316152 10.497196 9.465710 3.729498 4.842101 27 C 12.636822 11.718105 10.735611 4.872998 3.516134 28 C 13.046145 11.909816 11.049430 5.079180 2.596202 29 C 12.189217 10.901352 10.142561 4.227393 3.520903 30 C 10.816656 9.581427 8.790882 2.839983 4.846026 31 C 14.452727 13.261086 12.433660 6.480029 1.163294 32 H 2.155990 2.101345 3.132486 8.939835 16.431147 33 H 2.151970 3.247381 2.139341 6.610907 14.086844 34 H 3.978483 4.082891 3.564326 5.888237 13.298819 35 H 6.310840 5.358104 5.899915 7.972733 14.630777 36 H 6.259098 4.756420 4.205119 2.561557 9.743956 37 H 9.228191 8.901098 7.691997 3.348671 7.722027 38 H 11.163917 10.551976 9.429926 4.086397 5.641205 39 H 13.437460 12.619464 11.587475 5.836884 3.494074 40 H 12.684889 11.249365 10.600024 4.864816 3.501696 41 H 10.217357 8.841169 8.158370 2.473256 5.665537 42 H 4.222740 2.500019 2.053893 4.773005 11.990234 43 H 4.024065 3.252600 2.086968 4.577726 11.869803 11 12 13 14 15 11 C 0.000000 12 C 2.095689 0.000000 13 C 3.474052 2.532485 0.000000 14 C 4.291622 3.243180 1.556202 0.000000 15 C 4.030504 3.651537 2.551270 1.574374 0.000000 16 C 4.087711 3.744761 3.552526 2.577816 1.399956 17 C 4.483521 4.694686 4.688626 3.855052 2.409698 18 C 4.872880 5.478711 5.081217 4.388085 2.814664 19 C 4.762226 5.350957 4.392253 3.841143 2.391625 20 C 4.354412 4.534519 3.147621 2.587475 1.398107 21 C 5.651196 4.646833 2.516712 1.479987 2.468727 22 C 6.820544 5.529041 3.570744 2.578602 3.684342 23 C 8.847599 7.217146 5.638127 4.771527 5.951064 24 C 9.029727 7.634991 5.688815 4.817732 5.855059 25 C 10.389789 9.064566 7.009692 6.184210 7.126782 26 C 11.503926 10.037189 8.116954 7.328123 8.355079 27 C 12.768661 11.363861 9.357732 8.587091 9.548254 28 C 13.035079 11.811489 9.637791 8.870046 9.689276 29 C 12.067164 11.001647 8.728562 7.954681 8.656034 30 C 10.723858 9.627478 7.386659 6.579677 7.323951 31 C 14.408936 13.223083 11.013451 10.265934 11.043173 32 H 1.080985 3.137817 4.461300 5.244303 4.774330 33 H 3.156024 1.079670 2.862183 3.350353 4.053198 34 H 4.251661 3.494755 3.773007 2.796164 2.175694 35 H 5.633849 6.421964 6.151216 5.471596 3.897352 36 H 5.928934 5.263678 2.944450 2.194728 2.694551 37 H 9.685778 7.945717 6.550960 5.722583 6.917861 38 H 11.477663 9.867401 8.143382 7.377799 8.504575 39 H 13.637256 12.148342 10.229349 9.477624 10.488585 40 H 12.455396 11.543711 9.192643 8.444189 9.013277 41 H 10.017430 9.084156 6.767682 5.961558 6.568972 42 H 3.754363 3.352393 1.087726 2.179114 2.835428 43 H 4.141270 2.809234 1.093206 2.157970 3.487232 16 17 18 19 20 16 C 0.000000 17 C 1.390905 0.000000 18 C 2.438644 1.402283 0.000000 19 C 2.754642 2.365395 1.374103 0.000000 20 C 2.408261 2.756364 2.408577 1.364485 0.000000 21 C 3.605317 4.759726 5.068013 4.310993 3.027630 22 C 4.599872 5.802211 6.228750 5.568127 4.349366 23 C 6.600646 7.836368 8.438789 7.922752 6.758006 24 C 6.692874 7.827632 8.205937 7.530583 6.394151 25 C 8.000631 9.053895 9.313982 8.576222 7.505070 26 C 9.153503 10.248822 10.597739 9.915127 8.829861 27 C 10.377582 11.414370 11.674461 10.948721 9.912974 28 C 10.595399 11.529053 11.623177 10.816718 9.860937 29 C 9.621679 10.485660 10.469344 9.606540 8.696834 30 C 8.290903 9.208180 9.259770 8.416786 7.445525 31 C 11.956610 12.844975 12.878416 12.052484 11.144624 32 H 4.730305 4.837095 5.058710 5.041049 4.892304 33 H 4.080291 5.183553 6.122603 6.041382 5.134453 34 H 1.082030 2.131049 3.403416 3.834728 3.403272 35 H 3.408217 2.153692 1.087655 2.175898 3.406397 36 H 3.984790 4.923079 4.925165 3.945900 2.712717 37 H 7.467768 8.711240 9.390216 8.939413 7.789530 38 H 9.215934 10.380010 10.861781 10.257357 9.131468 39 H 11.274336 12.338872 12.656895 11.965307 10.915566 40 H 10.016242 10.779857 10.625882 9.710216 8.891452 41 H 7.594373 8.437787 8.379765 7.478542 6.551303 42 H 4.042768 4.995380 5.088468 4.156948 2.921849 43 H 4.413175 5.643555 6.129292 5.455259 4.174262 21 22 23 24 25 21 C 0.000000 22 C 1.387334 0.000000 23 C 3.825610 2.452991 0.000000 24 C 3.551915 2.240900 1.397200 0.000000 25 C 4.825328 3.620060 2.553924 1.475332 0.000000 26 C 6.051048 4.755215 3.030714 2.516554 1.404960 27 C 7.248594 6.012646 4.417153 3.789186 2.429477 28 C 7.443227 6.357579 5.233091 4.284486 2.809357 29 C 6.488443 5.562333 4.975541 3.769000 2.428471 30 C 5.120967 4.174811 3.796796 2.487606 1.405561 31 C 8.824515 7.773924 6.640779 5.717376 4.242264 32 H 6.569601 7.792348 9.880129 10.013813 11.351783 33 H 4.662535 5.298347 6.674591 7.268219 8.722641 34 H 3.921085 4.694911 6.407273 6.723299 8.097131 35 H 6.103192 7.231159 9.401843 9.136040 10.187912 36 H 1.083171 2.089336 4.485644 3.888486 4.938783 37 H 4.873534 3.516165 1.080548 2.229226 2.936369 38 H 6.236175 4.872806 2.727816 2.751046 2.167472 39 H 8.185975 6.904505 5.074223 4.665670 3.413133 40 H 6.965657 6.200485 5.919978 4.637173 3.412280 41 H 4.484416 3.776973 4.066121 2.674123 2.149424 42 H 2.708673 3.879313 6.088558 5.900555 7.093737 43 H 2.804404 3.488831 5.207580 5.396765 6.719683 26 27 28 29 30 26 C 0.000000 27 C 1.388503 0.000000 28 C 2.418030 1.404914 0.000000 29 C 2.792840 2.429535 1.405106 0.000000 30 C 2.419534 2.795011 2.419287 1.388313 0.000000 31 C 3.727721 2.458381 1.432909 2.461152 3.730216 32 H 12.499320 13.745657 13.959941 12.946408 11.618901 33 H 9.583993 10.941228 11.505342 10.803605 9.427797 34 H 9.140327 10.419830 10.775214 9.911299 8.559021 35 H 11.475140 12.509056 12.400766 11.223559 10.064940 36 H 6.269838 7.340509 7.331129 6.231766 4.932846 37 H 2.894423 4.228979 5.277471 5.304451 4.312243 38 H 1.084757 2.132756 3.393319 3.877436 3.409677 39 H 2.151263 1.084452 2.158532 3.411101 3.879441 40 H 3.877379 3.410883 2.158332 1.084556 2.150548 41 H 3.397526 3.878473 3.405062 2.150354 1.083534 42 H 8.279023 9.433809 9.568998 8.565761 7.279602 43 H 7.706907 8.967998 9.359540 8.567860 7.240114 31 32 33 34 35 31 C 0.000000 32 H 15.318421 0.000000 33 H 12.929337 4.169898 0.000000 34 H 12.164135 4.975062 3.586467 0.000000 35 H 13.615095 5.652076 7.089083 4.277184 0.000000 36 H 8.649318 6.748887 5.451421 4.537689 5.904737 37 H 6.612755 10.734926 7.298991 7.169779 10.341541 38 H 4.589237 12.506055 9.310105 9.077591 11.770868 39 H 2.676482 14.634671 11.661066 11.251248 13.497366 40 H 2.680207 13.281822 11.432649 10.405334 11.318711 41 H 4.608648 10.865097 8.993677 7.973644 9.164847 42 H 10.895018 4.597298 3.851712 4.497013 6.119397 43 H 10.739770 5.169643 2.807027 4.442775 7.206682 36 37 38 39 40 36 H 0.000000 37 H 5.563936 0.000000 38 H 6.625467 2.232620 0.000000 39 H 8.342146 4.676825 2.457340 0.000000 40 H 6.552949 6.327971 4.961934 4.304826 0.000000 41 H 4.122051 4.791339 4.302237 4.962913 2.484516 42 H 2.721763 7.062224 8.431245 10.354592 8.919870 43 H 3.386170 6.035565 7.638568 9.775276 9.118968 41 42 43 41 H 0.000000 42 H 6.564365 0.000000 43 H 6.751769 1.787785 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): 0.3319744 0.0572773 0.0543290 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 2799.1029764615 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2799.0546483869 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27449.chk" B after Tr= 0.000004 -0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1754.77273048 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000254 0.000000033 0.000000131 2 9 -0.000000004 -0.000000423 0.000000005 3 9 -0.000000281 0.000000074 -0.000000027 4 8 0.000000213 0.000000016 0.000000049 5 1 0.000000201 -0.000000099 0.000000043 6 7 0.000000158 0.000000196 0.000000018 7 7 -0.000000081 0.000000212 -0.000000022 8 7 0.000000031 0.000000211 0.000000010 9 7 -0.000000010 -0.000000016 0.000000056 10 7 -0.000000152 -0.000000039 -0.000000039 11 6 -0.000000010 0.000000185 -0.000000013 12 6 0.000000173 0.000000206 0.000000025 13 6 0.000000004 0.000000207 -0.000000017 14 6 0.000000019 0.000000012 0.000000004 15 6 -0.000000050 -0.000000141 0.000000014 16 6 0.000000000 -0.000000219 -0.000000001 17 6 -0.000000097 -0.000000309 -0.000000019 18 6 -0.000000277 -0.000000359 -0.000000083 19 6 -0.000000339 -0.000000044 -0.000000086 20 6 -0.000000209 -0.000000117 -0.000000029 21 6 -0.000000030 0.000000021 -0.000000000 22 6 0.000000043 -0.000000006 0.000000034 23 6 0.000000257 0.000000052 0.000000056 24 6 0.000000112 -0.000000040 -0.000000026 25 6 0.000000051 -0.000000026 0.000000017 26 6 0.000000161 0.000000019 0.000000008 27 6 0.000000115 -0.000000011 0.000000000 28 6 -0.000000056 -0.000000032 -0.000000010 29 6 -0.000000169 -0.000000026 -0.000000042 30 6 -0.000000106 -0.000000049 -0.000000034 31 6 -0.000000122 -0.000000019 -0.000000008 32 1 -0.000000067 0.000000195 -0.000000026 33 1 0.000000285 0.000000193 0.000000064 34 1 0.000000137 -0.000000208 0.000000037 35 1 -0.000000314 -0.000000384 -0.000000068 36 1 -0.000000157 0.000000055 -0.000000038 37 1 0.000000379 0.000000086 0.000000028 38 1 0.000000278 0.000000085 0.000000068 39 1 0.000000193 0.000000031 0.000000036 40 1 -0.000000299 -0.000000047 -0.000000060 41 1 -0.000000203 -0.000000036 -0.000000039 42 1 -0.000000118 0.000000267 -0.000000029 43 1 0.000000087 0.000000291 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000423 RMS 0.000000144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000020 Search for a local minimum. Step number 30 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 30 Trust test= 0.00D+00 RLast= 7.57D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 0 1 -1 -1 0 0 Eigenvalues --- 0.00187 0.00430 0.00510 0.00567 0.00714 Eigenvalues --- 0.01045 0.01286 0.01449 0.01483 0.01731 Eigenvalues --- 0.01767 0.01851 0.01895 0.01967 0.02004 Eigenvalues --- 0.02020 0.02025 0.02084 0.02092 0.02128 Eigenvalues --- 0.02134 0.02149 0.02161 0.02169 0.02177 Eigenvalues --- 0.02260 0.02286 0.02340 0.02396 0.02499 Eigenvalues --- 0.02755 0.03575 0.04181 0.04974 0.05152 Eigenvalues --- 0.05544 0.05711 0.07082 0.07179 0.07591 Eigenvalues --- 0.07720 0.08410 0.09330 0.12800 0.14329 Eigenvalues --- 0.15300 0.15435 0.15828 0.15990 0.16003 Eigenvalues --- 0.16005 0.16010 0.16029 0.16066 0.16326 Eigenvalues --- 0.17349 0.18408 0.20229 0.22034 0.22525 Eigenvalues --- 0.22965 0.23453 0.23770 0.23791 0.23865 Eigenvalues --- 0.24046 0.24503 0.24828 0.24862 0.24993 Eigenvalues --- 0.25024 0.25205 0.25534 0.25808 0.25883 Eigenvalues --- 0.26232 0.29302 0.31373 0.32153 0.33902 Eigenvalues --- 0.34401 0.34948 0.35142 0.35284 0.35392 Eigenvalues --- 0.35394 0.35453 0.35470 0.35580 0.35851 Eigenvalues --- 0.35863 0.36093 0.36782 0.38337 0.39843 Eigenvalues --- 0.40532 0.40597 0.41135 0.41581 0.42040 Eigenvalues --- 0.43466 0.44305 0.44700 0.44793 0.44876 Eigenvalues --- 0.45406 0.46108 0.46205 0.46518 0.47721 Eigenvalues --- 0.49536 0.50463 0.51132 0.51859 0.52383 Eigenvalues --- 0.52912 0.53604 0.54492 0.55756 0.56497 Eigenvalues --- 0.62000 0.63195 1.25621 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-2.91365298D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.86743864D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000653 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 3.39877 -0.00000 0.00000 -0.00000 -0.00000 3.39877 R2 3.23320 -0.00000 0.00000 -0.00000 -0.00000 3.23320 R3 2.54830 0.00000 0.00000 0.00000 0.00000 2.54830 R4 2.58685 0.00000 0.00000 0.00000 0.00000 2.58685 R5 1.83015 0.00000 0.00000 -0.00000 -0.00000 1.83015 R6 2.69173 -0.00000 0.00000 0.00000 0.00000 2.69173 R7 2.58199 -0.00000 0.00000 -0.00000 -0.00000 2.58199 R8 2.49543 0.00000 0.00000 -0.00000 -0.00000 2.49543 R9 2.57691 0.00000 0.00000 -0.00000 -0.00000 2.57691 R10 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R11 2.56284 0.00000 0.00000 0.00000 0.00000 2.56284 R12 2.72967 0.00000 0.00000 0.00000 0.00000 2.72967 R13 2.53453 -0.00000 0.00000 0.00000 0.00000 2.53453 R14 2.55201 -0.00000 0.00000 -0.00000 -0.00000 2.55201 R15 2.19831 -0.00000 0.00000 -0.00000 -0.00000 2.19831 R16 2.04277 0.00000 0.00000 -0.00000 -0.00000 2.04277 R17 2.04028 0.00000 0.00000 -0.00000 -0.00000 2.04028 R18 2.94079 0.00000 0.00000 0.00000 0.00000 2.94079 R19 2.05550 0.00000 0.00000 0.00000 0.00000 2.05551 R20 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R21 2.97514 0.00000 0.00000 -0.00000 -0.00000 2.97514 R22 2.79677 0.00000 0.00000 -0.00000 -0.00000 2.79677 R23 2.64553 0.00000 0.00000 0.00000 0.00000 2.64553 R24 2.64204 0.00000 0.00000 -0.00000 -0.00000 2.64204 R25 2.62843 0.00000 0.00000 0.00000 0.00000 2.62843 R26 2.04474 0.00000 0.00000 -0.00000 -0.00000 2.04474 R27 2.64993 0.00000 0.00000 -0.00000 -0.00000 2.64993 R28 2.59668 0.00000 0.00000 0.00000 0.00000 2.59668 R29 2.05537 0.00000 0.00000 -0.00000 -0.00000 2.05537 R30 2.57850 0.00000 0.00000 0.00000 0.00000 2.57850 R31 2.62168 0.00000 0.00000 -0.00000 -0.00000 2.62168 R32 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R33 2.64032 -0.00000 0.00000 0.00000 0.00000 2.64032 R34 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R35 2.78797 -0.00000 0.00000 -0.00000 -0.00000 2.78797 R36 2.65499 -0.00000 0.00000 -0.00000 -0.00000 2.65499 R37 2.65613 -0.00000 0.00000 0.00000 0.00000 2.65613 R38 2.62389 -0.00000 0.00000 0.00000 0.00000 2.62389 R39 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R40 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R41 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R42 2.65526 0.00000 0.00000 0.00000 0.00000 2.65526 R43 2.70781 0.00000 0.00000 -0.00000 -0.00000 2.70781 R44 2.62353 0.00000 0.00000 -0.00000 -0.00000 2.62353 R45 2.04951 0.00000 0.00000 -0.00000 -0.00000 2.04951 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 A1 1.54725 -0.00000 0.00000 -0.00000 -0.00000 1.54725 A2 1.89485 -0.00000 0.00000 -0.00000 -0.00000 1.89485 A3 1.78903 -0.00000 0.00000 0.00000 0.00000 1.78903 A4 1.78196 0.00000 0.00000 0.00000 0.00000 1.78196 A5 1.91252 -0.00000 0.00000 0.00000 0.00000 1.91252 A6 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A7 2.25873 -0.00000 0.00000 -0.00000 -0.00000 2.25873 A8 1.96730 -0.00000 0.00000 -0.00000 -0.00000 1.96730 A9 2.01431 -0.00000 0.00000 -0.00000 -0.00000 2.01431 A10 2.14840 0.00000 0.00000 0.00000 0.00000 2.14840 A11 2.12046 -0.00000 0.00000 -0.00000 -0.00000 2.12046 A12 1.92682 0.00000 0.00000 -0.00000 -0.00000 1.92682 A13 2.21897 0.00000 0.00000 0.00000 0.00000 2.21897 A14 2.13736 -0.00000 0.00000 0.00000 0.00000 2.13736 A15 1.95024 0.00000 0.00000 0.00000 0.00000 1.95024 A16 1.87752 0.00000 0.00000 0.00000 0.00000 1.87752 A17 1.91772 -0.00000 0.00000 0.00000 0.00000 1.91772 A18 1.91538 0.00000 0.00000 -0.00000 -0.00000 1.91538 A19 1.88142 -0.00000 0.00000 0.00000 0.00000 1.88142 A20 1.92189 0.00000 0.00000 -0.00000 -0.00000 1.92189 A21 1.82577 -0.00000 0.00000 -0.00000 -0.00000 1.82577 A22 1.94329 0.00000 0.00000 0.00000 0.00000 1.94329 A23 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A24 1.90527 -0.00000 0.00000 -0.00000 -0.00000 1.90527 A25 1.95387 0.00000 0.00000 -0.00000 -0.00000 1.95387 A26 1.88170 0.00000 0.00000 0.00000 0.00000 1.88170 A27 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A28 2.11034 -0.00000 0.00000 -0.00000 -0.00000 2.11034 A29 2.07324 -0.00000 0.00000 -0.00000 -0.00000 2.07324 A30 2.08403 0.00000 0.00000 -0.00000 -0.00000 2.08403 A31 2.12834 -0.00000 0.00000 0.00000 0.00000 2.12835 A32 2.06811 -0.00000 0.00000 0.00000 0.00000 2.06811 A33 2.07007 -0.00000 0.00000 -0.00000 -0.00000 2.07007 A34 2.08856 -0.00000 0.00000 0.00000 0.00000 2.08856 A35 2.12291 0.00000 0.00000 0.00000 0.00000 2.12291 A36 2.03941 0.00000 0.00000 0.00000 0.00000 2.03941 A37 2.08074 0.00000 0.00000 0.00000 0.00000 2.08074 A38 2.16094 -0.00000 0.00000 -0.00000 -0.00000 2.16094 A39 2.14960 -0.00000 0.00000 -0.00000 -0.00000 2.14960 A40 2.07036 -0.00000 0.00000 -0.00000 -0.00000 2.07036 A41 2.11819 -0.00000 0.00000 -0.00000 -0.00000 2.11819 A42 2.09308 0.00000 0.00000 0.00000 0.00000 2.09308 A43 2.23586 0.00000 0.00000 -0.00000 -0.00000 2.23586 A44 2.04121 -0.00000 0.00000 0.00000 0.00000 2.04121 A45 2.00611 0.00000 0.00000 0.00000 0.00000 2.00611 A46 1.95891 -0.00000 0.00000 0.00000 0.00000 1.95891 A47 2.19214 0.00000 0.00000 -0.00000 -0.00000 2.19214 A48 2.13110 0.00000 0.00000 -0.00000 -0.00000 2.13110 A49 1.94900 0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.10395 -0.00000 0.00000 0.00000 0.00000 2.10395 A51 2.23013 -0.00000 0.00000 -0.00000 -0.00000 2.23013 A52 2.00223 0.00000 0.00000 0.00000 0.00000 2.00223 A53 2.09056 -0.00000 0.00000 0.00000 0.00000 2.09056 A54 2.19030 -0.00000 0.00000 -0.00000 -0.00000 2.19030 A55 2.12524 -0.00000 0.00000 -0.00000 -0.00000 2.12524 A56 2.08393 -0.00000 0.00000 0.00000 0.00000 2.08393 A57 2.07401 0.00000 0.00000 0.00000 0.00000 2.07401 A58 2.10917 0.00000 0.00000 -0.00000 -0.00000 2.10917 A59 2.10324 -0.00000 0.00000 -0.00000 -0.00000 2.10324 A60 2.07072 -0.00000 0.00000 0.00000 0.00000 2.07072 A61 2.09274 0.00000 0.00000 -0.00000 -0.00000 2.09274 A62 2.10138 0.00000 0.00000 -0.00000 -0.00000 2.10138 A63 2.08905 -0.00000 0.00000 0.00000 0.00000 2.08905 A64 2.08870 -0.00000 0.00000 0.00000 0.00000 2.08870 A65 2.09540 0.00000 0.00000 -0.00000 -0.00000 2.09540 A66 2.09908 0.00000 0.00000 -0.00000 -0.00000 2.09908 A67 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A68 2.08831 0.00000 0.00000 -0.00000 -0.00000 2.08831 A69 2.10034 0.00000 0.00000 0.00000 0.00000 2.10034 A70 2.10719 0.00000 0.00000 -0.00000 -0.00000 2.10719 A71 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A72 2.10142 -0.00000 0.00000 0.00000 0.00000 2.10142 A73 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 A74 3.14108 0.00000 0.00000 0.00000 0.00000 3.14108 D1 -0.00486 -0.00000 0.00000 -0.00000 -0.00000 -0.00486 D2 3.08840 -0.00000 0.00000 -0.00000 -0.00000 3.08840 D3 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00283 D4 3.12390 0.00000 0.00000 -0.00000 -0.00000 3.12390 D5 -2.94009 0.00000 0.00000 0.00000 0.00000 -2.94009 D6 -0.88446 -0.00000 0.00000 0.00000 0.00000 -0.88446 D7 1.22355 0.00000 0.00000 0.00000 0.00000 1.22355 D8 0.00322 0.00000 0.00000 -0.00000 -0.00000 0.00322 D9 3.13833 -0.00000 0.00000 -0.00000 -0.00000 3.13833 D10 -0.01178 -0.00000 0.00000 0.00000 0.00000 -0.01178 D11 3.12098 0.00000 0.00000 -0.00000 -0.00000 3.12098 D12 -0.01340 -0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03791 -0.00000 0.00000 -0.00000 -0.00000 -3.03791 D14 0.00634 0.00000 0.00000 -0.00000 -0.00000 0.00634 D15 -3.12888 0.00000 0.00000 -0.00000 -0.00000 -3.12888 D16 0.01670 0.00000 0.00000 -0.00000 -0.00000 0.01670 D17 -3.11655 0.00000 0.00000 0.00000 0.00000 -3.11655 D18 3.02776 0.00000 0.00000 0.00000 0.00000 3.02776 D19 -0.10549 0.00000 0.00000 0.00000 0.00000 -0.10549 D20 1.75555 0.00000 0.00000 0.00000 0.00000 1.75555 D21 -0.34784 0.00000 0.00000 0.00000 0.00000 -0.34784 D22 -2.44007 0.00000 0.00000 0.00000 0.00000 -2.44007 D23 -1.24308 0.00000 0.00000 0.00000 0.00000 -1.24308 D24 2.93671 0.00000 0.00000 0.00000 0.00000 2.93671 D25 0.84448 0.00000 0.00000 0.00000 0.00000 0.84448 D26 0.01152 0.00000 0.00000 0.00000 0.00000 0.01152 D27 -3.08368 0.00000 0.00000 0.00000 0.00000 -3.08368 D28 -0.01410 -0.00000 0.00000 -0.00000 -0.00000 -0.01410 D29 3.14089 -0.00000 0.00000 0.00000 0.00000 3.14089 D30 1.17462 -0.00000 0.00000 -0.00000 -0.00000 1.17462 D31 -0.90683 -0.00000 0.00000 -0.00000 -0.00000 -0.90683 D32 -2.98882 -0.00000 0.00000 -0.00000 -0.00000 -2.98882 D33 -3.02742 0.00000 0.00000 -0.00000 -0.00000 -3.02742 D34 1.17431 -0.00000 0.00000 -0.00000 -0.00000 1.17431 D35 -0.90768 -0.00000 0.00000 -0.00000 -0.00000 -0.90768 D36 -0.93420 0.00000 0.00000 -0.00000 -0.00000 -0.93420 D37 -3.01565 -0.00000 0.00000 -0.00000 -0.00000 -3.01565 D38 1.18554 -0.00000 0.00000 -0.00000 -0.00000 1.18554 D39 -0.08401 0.00000 0.00000 -0.00000 -0.00000 -0.08401 D40 -3.12214 0.00000 0.00000 -0.00000 -0.00000 -3.12214 D41 1.92296 -0.00000 0.00000 -0.00000 -0.00000 1.92296 D42 -1.11517 -0.00000 0.00000 -0.00000 -0.00000 -1.11517 D43 -2.23402 -0.00000 0.00000 -0.00000 -0.00000 -2.23402 D44 1.01104 -0.00000 0.00000 -0.00000 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-3.11872 0.00000 0.00000 -0.00000 -0.00000 -3.11872 D64 0.08969 -0.00000 0.00000 -0.00000 -0.00000 0.08969 D65 0.08538 -0.00000 0.00000 -0.00000 -0.00000 0.08537 D66 -2.98940 -0.00000 0.00000 -0.00000 -0.00000 -2.98940 D67 -0.03793 0.00000 0.00000 0.00000 0.00000 -0.03793 D68 3.03346 0.00000 0.00000 0.00000 0.00000 3.03346 D69 3.04134 0.00000 0.00000 0.00000 0.00000 3.04134 D70 -0.03953 -0.00000 0.00000 -0.00000 -0.00000 -0.03953 D71 0.06263 0.00000 0.00000 -0.00000 -0.00000 0.06263 D72 -3.13178 -0.00000 0.00000 -0.00000 -0.00000 -3.13178 D73 -3.07481 0.00000 0.00000 -0.00000 -0.00000 -3.07481 D74 0.01397 0.00000 0.00000 -0.00000 -0.00000 0.01397 D75 0.01017 -0.00000 0.00000 0.00000 0.00000 0.01017 D76 3.13749 0.00000 0.00000 -0.00000 -0.00000 3.13749 D77 -3.11523 -0.00000 0.00000 0.00000 0.00000 -3.11523 D78 0.01209 0.00000 0.00000 0.00000 0.00000 0.01209 D79 -3.02436 0.00000 0.00000 0.00001 0.00001 -3.02436 D80 0.11627 0.00000 0.00000 0.00001 0.00001 0.11628 D81 0.13217 0.00000 0.00000 0.00001 0.00001 0.13218 D82 -3.01038 0.00000 0.00000 0.00001 0.00001 -3.01037 D83 -3.13671 -0.00000 0.00000 0.00000 0.00000 -3.13671 D84 0.01638 0.00000 0.00000 0.00000 0.00000 0.01639 D85 0.00584 -0.00000 0.00000 0.00000 0.00000 0.00584 D86 -3.12425 0.00000 0.00000 0.00000 0.00000 -3.12425 D87 3.13705 0.00000 0.00000 -0.00000 -0.00000 3.13705 D88 -0.00391 0.00000 0.00000 -0.00000 -0.00000 -0.00391 D89 -0.00548 -0.00000 0.00000 -0.00000 -0.00000 -0.00548 D90 3.13675 0.00000 0.00000 -0.00000 -0.00000 3.13675 D91 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D92 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D93 3.12828 -0.00000 0.00000 -0.00000 -0.00000 3.12828 D94 -0.00935 -0.00000 0.00000 -0.00000 -0.00000 -0.00935 D95 -0.00224 -0.00000 0.00000 -0.00000 -0.00000 -0.00224 D96 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D97 3.13542 -0.00000 0.00000 -0.00000 -0.00000 3.13542 D98 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00414 D99 0.00260 -0.00000 0.00000 0.00000 0.00000 0.00260 D100 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D101 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D102 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 D103 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 D104 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D105 -3.13939 0.00000 0.00000 0.00000 0.00000 -3.13938 D106 0.00156 -0.00000 0.00000 0.00000 0.00000 0.00156 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-7.078007D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.208049 5.309852 7.774258 2 9 0 -0.100076 7.436035 1.226483 3 9 0 2.961872 10.161402 4.845383 4 8 0 2.660668 5.909027 5.050527 5 1 0 1.706642 5.742394 5.046678 6 7 0 4.935983 6.140567 1.563497 7 7 0 4.867225 8.182333 2.562313 8 7 0 4.705168 7.188495 3.481844 9 7 0 1.855292 7.698319 8.789253 10 7 0 -0.101727 9.184265 16.008918 11 6 0 5.005101 7.499263 1.436907 12 6 0 4.737766 5.983901 2.859624 13 6 0 4.390206 7.502696 4.856107 14 6 0 2.875431 7.313027 5.158177 15 6 0 2.032337 8.105173 4.090305 16 6 0 1.286024 7.410452 3.131004 17 6 0 0.620521 8.120953 2.137571 18 6 0 0.623475 9.522932 2.108537 19 6 0 1.399190 10.161453 3.045935 20 6 0 2.110460 9.498372 4.003138 21 6 0 2.509536 7.828008 6.496562 22 6 0 2.180744 7.102601 7.632509 23 6 0 1.777697 5.474001 9.422028 24 6 0 1.639462 6.815316 9.787994 25 6 0 1.272057 7.303366 11.130911 26 6 0 1.173663 6.436038 12.231807 27 6 0 0.820704 6.915167 13.486317 28 6 0 0.559477 8.283926 13.665317 29 6 0 0.660227 9.160175 12.571534 30 6 0 1.013393 8.671801 11.320863 31 6 0 0.194725 8.781863 14.958470 32 1 0 5.166957 7.996429 0.490780 33 1 0 4.606441 5.053358 3.391160 34 1 0 1.267931 6.329256 3.092584 35 1 0 -0.022832 10.040726 1.403434 36 1 0 2.495683 8.903835 6.621719 37 1 0 1.632245 4.600540 10.041297 38 1 0 1.383081 5.377636 12.119430 39 1 0 0.748656 6.239500 14.331492 40 1 0 0.460035 10.217001 12.710471 41 1 0 1.093565 9.341874 10.473148 42 1 0 4.672459 8.538820 5.029109 43 1 0 4.949486 6.843851 5.525606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.260954 0.000000 3 F 5.717001 5.468051 0.000000 4 O 2.825347 4.957496 4.267963 0.000000 5 H 2.806812 4.552641 4.598233 0.968476 0.000000 6 N 6.834125 5.210921 5.552927 4.170137 4.766522 7 N 6.518184 5.197642 3.572043 4.028402 4.702622 8 N 5.309399 5.313971 3.706278 2.877114 3.678460 9 N 2.619051 7.815865 4.779687 4.222354 4.225472 10 N 9.389130 14.885452 11.617442 11.766238 11.631310 11 C 7.264918 5.109903 4.783250 4.591673 5.195850 12 C 5.568432 5.308536 4.954649 3.019933 3.745562 13 C 4.252761 5.774188 3.018107 2.359848 3.215042 14 C 3.361843 4.932239 2.866802 1.424405 1.960966 15 C 4.627765 3.632685 2.379549 2.477879 2.569718 16 C 5.179040 2.355658 3.649012 2.797944 2.574712 17 C 6.495750 1.348500 4.120389 4.188094 3.911535 18 C 7.236112 2.378378 3.655964 5.085840 4.909011 19 C 6.822707 3.603624 2.383272 4.867530 4.860615 20 C 5.636894 4.104816 1.368900 3.779306 3.919109 21 C 2.839808 5.893849 2.894085 2.407561 2.663943 22 C 1.798552 6.808119 4.211235 2.884715 2.959976 23 C 1.710934 8.633804 6.657303 4.480950 4.384151 24 C 2.577760 8.758467 6.113466 4.930296 4.861662 25 C 4.014636 9.999901 7.108565 6.390891 6.296299 26 C 4.712536 11.123829 8.463764 7.352531 7.238183 27 C 6.093389 12.305392 9.475674 8.692546 8.566668 28 C 6.802021 12.485132 9.332077 9.179856 9.058494 29 C 6.343075 11.500474 8.123635 8.434292 8.330647 30 C 5.030737 10.230515 6.924401 7.047237 6.958981 31 C 8.229291 13.800928 10.575195 10.606668 10.477017 32 H 8.307941 5.347610 5.339670 5.606248 6.149037 33 H 5.002961 5.702130 5.559810 2.696609 3.409449 34 H 4.882733 2.564904 4.541705 2.439231 2.086949 35 H 8.242900 2.611837 4.557415 6.129714 5.894062 36 H 3.785207 6.164492 2.225798 3.385962 3.619122 37 H 2.444205 9.420292 7.725841 5.260948 5.124020 38 H 4.423312 11.184501 8.848094 7.203055 7.089539 39 H 6.781695 13.186860 10.500757 9.481630 9.347332 40 H 7.176480 11.829178 8.253598 9.059590 8.961576 41 H 4.978282 9.516187 5.986146 6.606442 6.540543 42 H 4.902591 6.201063 2.364876 3.311129 4.076319 43 H 3.863297 6.658169 3.926762 2.517595 3.458123 6 7 8 9 10 6 N 0.000000 7 N 2.274021 0.000000 8 N 2.198064 1.363640 0.000000 9 N 8.008046 6.934031 6.045685 0.000000 10 N 15.598487 14.370300 13.565284 7.626370 0.000000 11 C 1.366329 1.323682 2.090048 8.001120 15.532624 12 C 1.320523 2.222219 1.356195 6.812370 14.372437 13 C 3.604796 2.439456 1.444480 4.683342 12.140441 14 C 4.306073 3.385475 2.484660 3.791286 11.406296 15 C 4.321527 3.221382 2.890424 4.719851 12.156151 16 C 4.170358 3.707319 3.444256 5.694095 13.073367 17 C 4.782750 4.268334 4.400101 6.778507 13.930777 18 C 5.507739 4.473537 4.898549 7.034100 13.923405 19 C 5.556442 4.022197 4.467436 6.265841 13.086122 20 C 5.020984 3.377526 3.512803 5.119785 12.211928 21 C 5.750673 4.600278 3.783953 2.387737 9.957060 22 C 6.734223 5.838654 4.858818 1.341215 8.927890 23 C 8.495622 7.995995 6.840714 2.313875 7.790084 24 C 8.886208 8.031043 7.021776 1.350466 6.880665 25 C 10.310764 9.333738 8.384967 2.445304 5.405554 26 C 11.316148 10.497193 9.465705 3.729497 4.842101 27 C 12.636818 11.718102 10.735607 4.872998 3.516134 28 C 13.046143 11.909815 11.049427 5.079180 2.596202 29 C 12.189217 10.901353 10.142561 4.227393 3.520903 30 C 10.816656 9.581429 8.790883 2.839984 4.846026 31 C 14.452725 13.261085 12.433658 6.480029 1.163294 32 H 2.155990 2.101345 3.132486 8.939835 16.431147 33 H 2.151970 3.247381 2.139342 6.610904 14.086840 34 H 3.978481 4.082891 3.564325 5.888240 13.298825 35 H 6.310840 5.358104 5.899914 7.972738 14.630787 36 H 6.259099 4.756421 4.205119 2.561557 9.743957 37 H 9.228188 8.901097 7.691995 3.348671 7.722027 38 H 11.163911 10.551970 9.429919 4.086396 5.641205 39 H 13.437454 12.619460 11.587469 5.836883 3.494074 40 H 12.684890 11.249368 10.600026 4.864817 3.501696 41 H 10.217359 8.841174 8.158373 2.473258 5.665537 42 H 4.222740 2.500019 2.053893 4.773003 11.990232 43 H 4.024065 3.252600 2.086968 4.577723 11.869799 11 12 13 14 15 11 C 0.000000 12 C 2.095689 0.000000 13 C 3.474052 2.532485 0.000000 14 C 4.291623 3.243179 1.556202 0.000000 15 C 4.030506 3.651536 2.551270 1.574374 0.000000 16 C 4.087712 3.744759 3.552525 2.577816 1.399956 17 C 4.483522 4.694684 4.688625 3.855052 2.409698 18 C 4.872881 5.478710 5.081216 4.388085 2.814664 19 C 4.762229 5.350957 4.392253 3.841143 2.391625 20 C 4.354414 4.534519 3.147621 2.587475 1.398107 21 C 5.651197 4.646833 2.516712 1.479987 2.468728 22 C 6.820544 5.529040 3.570743 2.578602 3.684343 23 C 8.847597 7.217143 5.638124 4.771527 5.951066 24 C 9.029726 7.634988 5.688812 4.817732 5.855061 25 C 10.389788 9.064563 7.009689 6.184210 7.126784 26 C 11.503922 10.037184 8.116949 7.328122 8.355082 27 C 12.768658 11.363856 9.357727 8.587090 9.548257 28 C 13.035079 11.811486 9.637789 8.870046 9.689279 29 C 12.067165 11.001647 8.728562 7.954681 8.656037 30 C 10.723859 9.627477 7.386659 6.579677 7.323953 31 C 14.408936 13.223081 11.013448 10.265934 11.043176 32 H 1.080985 3.137817 4.461300 5.244304 4.774332 33 H 3.156024 1.079670 2.862183 3.350351 4.053196 34 H 4.251661 3.494752 3.773006 2.796165 2.175694 35 H 5.633850 6.421963 6.151215 5.471596 3.897353 36 H 5.928935 5.263677 2.944450 2.194728 2.694551 37 H 9.685776 7.945713 6.550957 5.722583 6.917863 38 H 11.477658 9.867394 8.143374 7.377797 8.504578 39 H 13.637252 12.148336 10.229343 9.477623 10.488588 40 H 12.455399 11.543712 9.192644 8.444190 9.013280 41 H 10.017434 9.084158 6.767685 5.961559 6.568974 42 H 3.754363 3.352393 1.087726 2.179114 2.835428 43 H 4.141270 2.809234 1.093206 2.157970 3.487232 16 17 18 19 20 16 C 0.000000 17 C 1.390905 0.000000 18 C 2.438644 1.402283 0.000000 19 C 2.754642 2.365395 1.374103 0.000000 20 C 2.408261 2.756364 2.408577 1.364485 0.000000 21 C 3.605318 4.759727 5.068014 4.310994 3.027630 22 C 4.599874 5.802213 6.228752 5.568129 4.349367 23 C 6.600649 7.836373 8.438793 7.922755 6.758008 24 C 6.692878 7.827637 8.205941 7.530586 6.394153 25 C 8.000635 9.053900 9.313987 8.576226 7.505073 26 C 9.153509 10.248830 10.597746 9.915132 8.829863 27 C 10.377588 11.414379 11.674469 10.948726 9.912977 28 C 10.595403 11.529060 11.623184 10.816723 9.860940 29 C 9.621682 10.485664 10.469349 9.606543 8.696837 30 C 8.290906 9.208183 9.259774 8.416789 7.445527 31 C 11.956615 12.844982 12.878423 12.052489 11.144628 32 H 4.730306 4.837097 5.058713 5.041052 4.892306 33 H 4.080288 5.183550 6.122601 6.041381 5.134451 34 H 1.082030 2.131049 3.403416 3.834728 3.403272 35 H 3.408217 2.153692 1.087655 2.175898 3.406397 36 H 3.984791 4.923081 4.925166 3.945901 2.712718 37 H 7.467772 8.711244 9.390220 8.939416 7.789532 38 H 9.215941 10.380019 10.861789 10.257362 9.131470 39 H 11.274343 12.338881 12.656904 11.965313 10.915569 40 H 10.016244 10.779860 10.625886 9.710219 8.891455 41 H 7.594374 8.437788 8.379767 7.478544 6.551306 42 H 4.042767 4.995379 5.088467 4.156947 2.921848 43 H 4.413174 5.643555 6.129291 5.455259 4.174262 21 22 23 24 25 21 C 0.000000 22 C 1.387334 0.000000 23 C 3.825610 2.452991 0.000000 24 C 3.551914 2.240900 1.397200 0.000000 25 C 4.825328 3.620060 2.553924 1.475332 0.000000 26 C 6.051047 4.755214 3.030714 2.516554 1.404960 27 C 7.248593 6.012646 4.417153 3.789186 2.429477 28 C 7.443227 6.357579 5.233091 4.284486 2.809357 29 C 6.488443 5.562333 4.975541 3.769000 2.428471 30 C 5.120967 4.174811 3.796796 2.487606 1.405561 31 C 8.824515 7.773924 6.640778 5.717376 4.242264 32 H 6.569602 7.792348 9.880128 10.013812 11.351782 33 H 4.662534 5.298344 6.674587 7.268215 8.722637 34 H 3.921086 4.694913 6.407277 6.723303 8.097136 35 H 6.103193 7.231162 9.401848 9.136046 10.187918 36 H 1.083171 2.089336 4.485644 3.888486 4.938782 37 H 4.873534 3.516165 1.080548 2.229226 2.936369 38 H 6.236174 4.872805 2.727817 2.751045 2.167472 39 H 8.185974 6.904505 5.074223 4.665669 3.413133 40 H 6.965658 6.200485 5.919977 4.637173 3.412280 41 H 4.484417 3.776974 4.066120 2.674123 2.149424 42 H 2.708673 3.879312 6.088555 5.900553 7.093734 43 H 2.804403 3.488829 5.207575 5.396761 6.719679 26 27 28 29 30 26 C 0.000000 27 C 1.388503 0.000000 28 C 2.418030 1.404914 0.000000 29 C 2.792840 2.429535 1.405106 0.000000 30 C 2.419534 2.795011 2.419287 1.388313 0.000000 31 C 3.727721 2.458381 1.432909 2.461152 3.730216 32 H 12.499317 13.745655 13.959941 12.946410 11.618903 33 H 9.583987 10.941222 11.505338 10.803603 9.427795 34 H 9.140333 10.419837 10.775218 9.911302 8.559024 35 H 11.475149 12.509066 12.400775 11.223565 10.064945 36 H 6.269837 7.340509 7.331129 6.231767 4.932847 37 H 2.894423 4.228979 5.277470 5.304450 4.312242 38 H 1.084757 2.132756 3.393319 3.877436 3.409677 39 H 2.151263 1.084452 2.158532 3.411101 3.879441 40 H 3.877379 3.410883 2.158332 1.084556 2.150548 41 H 3.397526 3.878473 3.405062 2.150354 1.083534 42 H 8.279017 9.433803 9.568996 8.565761 7.279603 43 H 7.706898 8.967991 9.359535 8.567859 7.240113 31 32 33 34 35 31 C 0.000000 32 H 15.318421 0.000000 33 H 12.929333 4.169898 0.000000 34 H 12.164140 4.975063 3.586463 0.000000 35 H 13.615104 5.652078 7.089081 4.277185 0.000000 36 H 8.649318 6.748889 5.451420 4.537690 5.904739 37 H 6.612754 10.734925 7.298986 7.169783 10.341546 38 H 4.589237 12.506050 9.310097 9.077599 11.770878 39 H 2.676482 14.634667 11.661059 11.251256 13.497377 40 H 2.680207 13.281826 11.432648 10.405335 11.318715 41 H 4.608648 10.865101 8.993677 7.973645 9.164849 42 H 10.895016 4.597298 3.851712 4.497012 6.119396 43 H 10.739765 5.169642 2.807028 4.442775 7.206681 36 37 38 39 40 36 H 0.000000 37 H 5.563936 0.000000 38 H 6.625465 2.232622 0.000000 39 H 8.342145 4.676825 2.457340 0.000000 40 H 6.552951 6.327969 4.961934 4.304826 0.000000 41 H 4.122053 4.791338 4.302237 4.962913 2.484516 42 H 2.721763 7.062222 8.431236 10.354585 8.919872 43 H 3.386170 6.035560 7.638557 9.775266 9.118969 41 42 43 41 H 0.000000 42 H 6.564369 0.000000 43 H 6.751772 1.787785 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): 0.3319745 0.0572773 0.0543290 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 2799.1028958804 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2799.0545678038 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27449.chk" B after Tr= -0.000008 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. SCF Done: E(RB3LYP) = -1754.77273048 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000285 -0.000000001 0.000000033 2 9 -0.000000029 -0.000000430 -0.000000023 3 9 -0.000000384 -0.000000031 -0.000000161 4 8 0.000000227 0.000000078 0.000000030 5 1 0.000000142 -0.000000139 0.000000058 6 7 0.000000160 0.000000105 -0.000000027 7 7 -0.000000100 0.000000188 -0.000000089 8 7 0.000000070 0.000000115 -0.000000001 9 7 -0.000000011 0.000000023 -0.000000010 10 7 -0.000000177 -0.000000030 -0.000000007 11 6 -0.000000006 0.000000354 0.000000089 12 6 0.000000136 0.000000269 0.000000103 13 6 0.000000036 0.000000231 0.000000003 14 6 0.000000087 0.000000008 -0.000000022 15 6 -0.000000140 -0.000000030 -0.000000056 16 6 0.000000063 -0.000000139 0.000000045 17 6 -0.000000039 -0.000000336 0.000000044 18 6 -0.000000220 -0.000000197 0.000000001 19 6 -0.000000287 -0.000000344 -0.000000060 20 6 -0.000000225 -0.000000010 0.000000028 21 6 -0.000000054 0.000000081 -0.000000034 22 6 0.000000074 0.000000053 0.000000001 23 6 0.000000249 0.000000057 0.000000103 24 6 0.000000105 -0.000000036 0.000000007 25 6 0.000000040 0.000000015 0.000000030 26 6 0.000000160 0.000000039 0.000000038 27 6 0.000000106 -0.000000005 0.000000007 28 6 -0.000000069 -0.000000010 -0.000000011 29 6 -0.000000166 -0.000000027 -0.000000031 30 6 -0.000000112 -0.000000050 -0.000000032 31 6 -0.000000085 -0.000000026 -0.000000042 32 1 -0.000000068 0.000000181 -0.000000058 33 1 0.000000305 0.000000190 0.000000067 34 1 0.000000122 -0.000000224 0.000000043 35 1 -0.000000319 -0.000000405 -0.000000060 36 1 -0.000000160 0.000000008 -0.000000039 37 1 0.000000358 -0.000000005 0.000000090 38 1 0.000000279 0.000000027 0.000000052 39 1 0.000000179 0.000000018 0.000000051 40 1 -0.000000292 -0.000000047 -0.000000058 41 1 -0.000000191 -0.000000033 -0.000000041 42 1 -0.000000125 0.000000224 -0.000000051 43 1 0.000000073 0.000000293 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000430 RMS 0.000000147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000023 Search for a local minimum. Step number 31 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 31 Trust test= 0.00D+00 RLast= 1.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 0 1 -1 -1 0 0 Eigenvalues --- 0.00160 0.00345 0.00551 0.00608 0.00718 Eigenvalues --- 0.01041 0.01288 0.01458 0.01476 0.01731 Eigenvalues --- 0.01767 0.01840 0.01936 0.01964 0.02005 Eigenvalues --- 0.02022 0.02027 0.02084 0.02091 0.02127 Eigenvalues --- 0.02133 0.02146 0.02162 0.02170 0.02179 Eigenvalues --- 0.02255 0.02287 0.02346 0.02395 0.02506 Eigenvalues --- 0.02688 0.03740 0.04202 0.05019 0.05171 Eigenvalues --- 0.05533 0.05751 0.07057 0.07184 0.07625 Eigenvalues --- 0.07770 0.08365 0.09359 0.12825 0.14608 Eigenvalues --- 0.15110 0.15338 0.15839 0.15990 0.16004 Eigenvalues --- 0.16005 0.16009 0.16032 0.16073 0.16344 Eigenvalues --- 0.17105 0.18354 0.20251 0.22035 0.22644 Eigenvalues --- 0.22969 0.23459 0.23735 0.23804 0.23906 Eigenvalues --- 0.24050 0.24493 0.24819 0.24865 0.24984 Eigenvalues --- 0.25010 0.25200 0.25595 0.25841 0.25881 Eigenvalues --- 0.26245 0.29374 0.31416 0.31966 0.33919 Eigenvalues --- 0.34407 0.34975 0.35154 0.35273 0.35392 Eigenvalues --- 0.35394 0.35450 0.35476 0.35574 0.35843 Eigenvalues --- 0.35864 0.36076 0.36628 0.37813 0.39835 Eigenvalues --- 0.40557 0.41085 0.41176 0.41524 0.42068 Eigenvalues --- 0.43681 0.44232 0.44702 0.44810 0.44897 Eigenvalues --- 0.45527 0.46140 0.46317 0.46474 0.47764 Eigenvalues --- 0.49635 0.50533 0.51098 0.51688 0.52547 Eigenvalues --- 0.53205 0.53797 0.54652 0.55778 0.56600 Eigenvalues --- 0.61852 0.62849 1.25638 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-4.39644908D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60234450D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000735 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 3.39877 0.00000 0.00000 0.00000 0.00000 3.39877 R2 3.23320 0.00000 0.00000 0.00000 0.00000 3.23320 R3 2.54830 0.00000 0.00000 0.00000 0.00000 2.54830 R4 2.58685 -0.00000 0.00000 -0.00000 -0.00000 2.58685 R5 1.83015 0.00000 0.00000 0.00000 0.00000 1.83015 R6 2.69173 -0.00000 0.00000 -0.00000 -0.00000 2.69173 R7 2.58199 0.00000 0.00000 0.00000 0.00000 2.58199 R8 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R9 2.57691 0.00000 0.00000 0.00000 0.00000 2.57691 R10 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R11 2.56284 -0.00000 0.00000 -0.00000 -0.00000 2.56284 R12 2.72967 -0.00000 0.00000 -0.00000 -0.00000 2.72967 R13 2.53453 0.00000 0.00000 -0.00000 -0.00000 2.53453 R14 2.55201 0.00000 0.00000 0.00000 0.00000 2.55201 R15 2.19831 0.00000 0.00000 0.00000 0.00000 2.19831 R16 2.04277 0.00000 0.00000 0.00000 0.00000 2.04277 R17 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 R18 2.94079 0.00000 0.00000 -0.00000 -0.00000 2.94079 R19 2.05551 -0.00000 0.00000 -0.00000 -0.00000 2.05550 R20 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R21 2.97514 -0.00000 0.00000 0.00000 0.00000 2.97514 R22 2.79677 0.00000 0.00000 -0.00000 -0.00000 2.79677 R23 2.64553 -0.00000 0.00000 -0.00000 -0.00000 2.64553 R24 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R25 2.62843 -0.00000 0.00000 -0.00000 -0.00000 2.62843 R26 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R27 2.64993 0.00000 0.00000 0.00000 0.00000 2.64993 R28 2.59668 -0.00000 0.00000 -0.00000 -0.00000 2.59668 R29 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 R30 2.57850 -0.00000 0.00000 -0.00000 -0.00000 2.57850 R31 2.62168 0.00000 0.00000 0.00000 0.00000 2.62168 R32 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R33 2.64032 -0.00000 0.00000 -0.00000 -0.00000 2.64032 R34 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R35 2.78797 0.00000 0.00000 0.00000 0.00000 2.78797 R36 2.65499 -0.00000 0.00000 -0.00000 -0.00000 2.65499 R37 2.65613 -0.00000 0.00000 -0.00000 -0.00000 2.65613 R38 2.62389 0.00000 0.00000 -0.00000 -0.00000 2.62389 R39 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R40 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R41 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R42 2.65526 0.00000 0.00000 -0.00000 -0.00000 2.65526 R43 2.70781 0.00000 0.00000 0.00000 0.00000 2.70781 R44 2.62353 0.00000 0.00000 0.00000 0.00000 2.62353 R45 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 A1 1.54725 0.00000 0.00000 0.00000 0.00000 1.54725 A2 1.89485 0.00000 0.00000 0.00000 0.00000 1.89486 A3 1.78903 -0.00000 0.00000 -0.00000 -0.00000 1.78903 A4 1.78196 0.00000 0.00000 -0.00000 -0.00000 1.78196 A5 1.91252 0.00000 0.00000 -0.00000 -0.00000 1.91252 A6 2.10473 -0.00000 0.00000 -0.00000 -0.00000 2.10473 A7 2.25873 0.00000 0.00000 0.00000 0.00000 2.25873 A8 1.96730 0.00000 0.00000 0.00000 0.00000 1.96730 A9 2.01431 -0.00000 0.00000 0.00000 0.00000 2.01431 A10 2.14840 -0.00000 0.00000 -0.00000 -0.00000 2.14840 A11 2.12046 0.00000 0.00000 0.00000 0.00000 2.12046 A12 1.92682 -0.00000 0.00000 0.00000 0.00000 1.92682 A13 2.21897 0.00000 0.00000 -0.00000 -0.00000 2.21897 A14 2.13736 0.00000 0.00000 0.00000 0.00000 2.13736 A15 1.95024 0.00000 0.00000 0.00000 0.00000 1.95024 A16 1.87752 -0.00000 0.00000 -0.00000 -0.00000 1.87752 A17 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A18 1.91538 -0.00000 0.00000 0.00000 0.00000 1.91538 A19 1.88142 0.00000 0.00000 -0.00000 -0.00000 1.88142 A20 1.92189 0.00000 0.00000 0.00000 0.00000 1.92189 A21 1.82577 -0.00000 0.00000 0.00000 0.00000 1.82577 A22 1.94329 -0.00000 0.00000 -0.00000 -0.00000 1.94329 A23 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A24 1.90527 0.00000 0.00000 0.00000 0.00000 1.90527 A25 1.95387 0.00000 0.00000 0.00000 0.00000 1.95387 A26 1.88170 -0.00000 0.00000 -0.00000 -0.00000 1.88170 A27 2.09506 -0.00000 0.00000 -0.00000 -0.00000 2.09506 A28 2.11034 -0.00000 0.00000 -0.00000 -0.00000 2.11034 A29 2.07324 0.00000 0.00000 0.00000 0.00000 2.07324 A30 2.08403 -0.00000 0.00000 0.00000 0.00000 2.08403 A31 2.12835 0.00000 0.00000 -0.00000 -0.00000 2.12834 A32 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A33 2.07007 0.00000 0.00000 0.00000 0.00000 2.07007 A34 2.08856 0.00000 0.00000 -0.00000 -0.00000 2.08856 A35 2.12291 -0.00000 0.00000 -0.00000 -0.00000 2.12291 A36 2.03941 -0.00000 0.00000 -0.00000 -0.00000 2.03941 A37 2.08074 0.00000 0.00000 -0.00000 -0.00000 2.08074 A38 2.16094 0.00000 0.00000 0.00000 0.00000 2.16094 A39 2.14960 0.00000 0.00000 0.00000 0.00000 2.14960 A40 2.07036 0.00000 0.00000 0.00000 0.00000 2.07036 A41 2.11819 0.00000 0.00000 0.00000 0.00000 2.11819 A42 2.09308 -0.00000 0.00000 -0.00000 -0.00000 2.09308 A43 2.23586 0.00000 0.00000 0.00000 0.00000 2.23586 A44 2.04121 -0.00000 0.00000 -0.00000 -0.00000 2.04121 A45 2.00611 -0.00000 0.00000 -0.00000 -0.00000 2.00611 A46 1.95891 -0.00000 0.00000 -0.00000 -0.00000 1.95891 A47 2.19214 0.00000 0.00000 0.00000 0.00000 2.19214 A48 2.13110 0.00000 0.00000 0.00000 0.00000 2.13110 A49 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.10395 0.00000 0.00000 -0.00000 -0.00000 2.10395 A51 2.23013 0.00000 0.00000 0.00000 0.00000 2.23013 A52 2.00223 0.00000 0.00000 0.00000 0.00000 2.00223 A53 2.09056 -0.00000 0.00000 -0.00000 -0.00000 2.09056 A54 2.19030 -0.00000 0.00000 0.00000 0.00000 2.19030 A55 2.12524 0.00000 0.00000 0.00000 0.00000 2.12524 A56 2.08393 -0.00000 0.00000 -0.00000 -0.00000 2.08393 A57 2.07401 0.00000 0.00000 -0.00000 -0.00000 2.07401 A58 2.10917 0.00000 0.00000 0.00000 0.00000 2.10917 A59 2.10324 -0.00000 0.00000 0.00000 0.00000 2.10324 A60 2.07072 0.00000 0.00000 -0.00000 -0.00000 2.07072 A61 2.09274 -0.00000 0.00000 0.00000 0.00000 2.09274 A62 2.10138 0.00000 0.00000 0.00000 0.00000 2.10138 A63 2.08905 -0.00000 0.00000 -0.00000 -0.00000 2.08905 A64 2.08870 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0.00322 D9 3.13833 0.00000 0.00000 0.00000 0.00000 3.13833 D10 -0.01178 -0.00000 0.00000 -0.00000 -0.00000 -0.01178 D11 3.12098 0.00000 0.00000 0.00000 0.00000 3.12098 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03791 -0.00000 0.00000 0.00000 0.00000 -3.03791 D14 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D15 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D16 0.01670 0.00000 0.00000 0.00000 0.00000 0.01670 D17 -3.11655 -0.00000 0.00000 -0.00000 -0.00000 -3.11655 D18 3.02776 -0.00000 0.00000 -0.00000 -0.00000 3.02776 D19 -0.10549 -0.00000 0.00000 -0.00000 -0.00000 -0.10549 D20 1.75555 -0.00000 0.00000 -0.00000 -0.00000 1.75555 D21 -0.34784 -0.00000 0.00000 -0.00000 -0.00000 -0.34785 D22 -2.44007 -0.00000 0.00000 -0.00000 -0.00000 -2.44007 D23 -1.24308 -0.00000 0.00000 -0.00000 -0.00000 -1.24308 D24 2.93671 -0.00000 0.00000 -0.00000 -0.00000 2.93671 D25 0.84448 -0.00000 0.00000 -0.00000 -0.00000 0.84448 D26 0.01152 -0.00000 0.00000 -0.00000 -0.00000 0.01152 D27 -3.08368 -0.00000 0.00000 -0.00000 -0.00000 -3.08368 D28 -0.01410 0.00000 0.00000 0.00000 0.00000 -0.01410 D29 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D30 1.17462 0.00000 0.00000 0.00000 0.00000 1.17463 D31 -0.90683 -0.00000 0.00000 0.00000 0.00000 -0.90683 D32 -2.98882 0.00000 0.00000 0.00000 0.00000 -2.98882 D33 -3.02742 -0.00000 0.00000 0.00000 0.00000 -3.02742 D34 1.17431 -0.00000 0.00000 0.00000 0.00000 1.17431 D35 -0.90768 0.00000 0.00000 0.00000 0.00000 -0.90768 D36 -0.93420 -0.00000 0.00000 0.00000 0.00000 -0.93420 D37 -3.01565 -0.00000 0.00000 0.00000 0.00000 -3.01565 D38 1.18554 0.00000 0.00000 0.00000 0.00000 1.18554 D39 -0.08401 -0.00000 0.00000 0.00000 0.00000 -0.08401 D40 -3.12214 -0.00000 0.00000 0.00000 0.00000 -3.12214 D41 1.92296 0.00000 0.00000 0.00000 0.00000 1.92296 D42 -1.11517 0.00000 0.00000 0.00000 0.00000 -1.11517 D43 -2.23402 0.00000 0.00000 0.00000 0.00000 -2.23401 D44 1.01104 0.00000 0.00000 0.00000 0.00000 1.01104 D45 0.16315 0.00000 0.00000 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0.00000 -3.11872 D64 0.08969 -0.00000 0.00000 0.00000 0.00000 0.08969 D65 0.08537 0.00000 0.00000 0.00000 0.00000 0.08538 D66 -2.98940 -0.00000 0.00000 0.00000 0.00000 -2.98940 D67 -0.03793 -0.00000 0.00000 -0.00000 -0.00000 -0.03793 D68 3.03346 -0.00000 0.00000 -0.00000 -0.00000 3.03346 D69 3.04134 -0.00000 0.00000 -0.00000 -0.00000 3.04134 D70 -0.03953 0.00000 0.00000 0.00000 0.00000 -0.03953 D71 0.06263 0.00000 0.00000 0.00000 0.00000 0.06263 D72 -3.13178 0.00000 0.00000 0.00000 0.00000 -3.13178 D73 -3.07481 -0.00000 0.00000 0.00000 0.00000 -3.07481 D74 0.01397 0.00000 0.00000 0.00000 0.00000 0.01397 D75 0.01017 -0.00000 0.00000 -0.00000 -0.00000 0.01017 D76 3.13749 -0.00000 0.00000 0.00000 0.00000 3.13749 D77 -3.11523 0.00000 0.00000 -0.00000 -0.00000 -3.11523 D78 0.01209 -0.00000 0.00000 -0.00000 -0.00000 0.01209 D79 -3.02436 -0.00000 0.00000 -0.00001 -0.00001 -3.02436 D80 0.11628 -0.00000 0.00000 -0.00001 -0.00001 0.11627 D81 0.13218 -0.00000 0.00000 -0.00001 -0.00001 0.13217 D82 -3.01037 -0.00000 0.00000 -0.00001 -0.00001 -3.01038 D83 -3.13671 0.00000 0.00000 -0.00000 -0.00000 -3.13671 D84 0.01639 -0.00000 0.00000 -0.00000 -0.00000 0.01638 D85 0.00584 0.00000 0.00000 -0.00000 -0.00000 0.00584 D86 -3.12425 -0.00000 0.00000 -0.00000 -0.00000 -3.12425 D87 3.13705 -0.00000 0.00000 0.00000 0.00000 3.13705 D88 -0.00391 -0.00000 0.00000 0.00000 0.00000 -0.00391 D89 -0.00548 0.00000 0.00000 0.00000 0.00000 -0.00548 D90 3.13675 -0.00000 0.00000 0.00000 0.00000 3.13675 D91 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D92 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D93 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D94 -0.00935 0.00000 0.00000 0.00000 0.00000 -0.00935 D95 -0.00224 0.00000 0.00000 0.00000 0.00000 -0.00224 D96 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D97 3.13542 0.00000 0.00000 0.00000 0.00000 3.13542 D98 -0.00414 0.00000 0.00000 0.00000 0.00000 -0.00414 D99 0.00260 0.00000 0.00000 -0.00000 -0.00000 0.00260 D100 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D101 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D102 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D103 0.00131 -0.00000 0.00000 -0.00000 -0.00000 0.00131 D104 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D105 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D106 0.00156 0.00000 0.00000 -0.00000 -0.00000 0.00156 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-7.898664D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.208055 5.309851 7.774259 2 9 0 -0.100083 7.436032 1.226494 3 9 0 2.961876 10.161401 4.845381 4 8 0 2.660674 5.909026 5.050527 5 1 0 1.706649 5.742392 5.046682 6 7 0 4.935981 6.140571 1.563491 7 7 0 4.867221 8.182336 2.562310 8 7 0 4.705170 7.188497 3.481840 9 7 0 1.855296 7.698319 8.789253 10 7 0 -0.101735 9.184267 16.008914 11 6 0 5.005095 7.499267 1.436903 12 6 0 4.737769 5.983903 2.859620 13 6 0 4.390211 7.502696 4.856105 14 6 0 2.875436 7.313026 5.158177 15 6 0 2.032338 8.105172 4.090308 16 6 0 1.286022 7.410450 3.131010 17 6 0 0.620516 8.120950 2.137578 18 6 0 0.623470 9.522929 2.108544 19 6 0 1.399189 10.161451 3.045939 20 6 0 2.110462 9.498370 4.003140 21 6 0 2.509543 7.828007 6.496563 22 6 0 2.180749 7.102600 7.632510 23 6 0 1.777700 5.474000 9.422029 24 6 0 1.639464 6.815316 9.787994 25 6 0 1.272057 7.303366 11.130910 26 6 0 1.173653 6.436037 12.231805 27 6 0 0.820691 6.915167 13.486314 28 6 0 0.559473 8.283928 13.665314 29 6 0 0.660233 9.160177 12.571533 30 6 0 1.013401 8.671803 11.320863 31 6 0 0.194719 8.781866 14.958466 32 1 0 5.166946 7.996434 0.490775 33 1 0 4.606450 5.053359 3.391155 34 1 0 1.267930 6.329254 3.092590 35 1 0 -0.022840 10.040723 1.403444 36 1 0 2.495690 8.903834 6.621719 37 1 0 1.632248 4.600540 10.041297 38 1 0 1.383063 5.377634 12.119427 39 1 0 0.748635 6.239499 14.331487 40 1 0 0.460047 10.217004 12.710470 41 1 0 1.093581 9.341876 10.473149 42 1 0 4.672464 8.538820 5.029107 43 1 0 4.949492 6.843850 5.525601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.260949 0.000000 3 F 5.717001 5.468051 0.000000 4 O 2.825348 4.957496 4.267962 0.000000 5 H 2.806809 4.552640 4.598234 0.968476 0.000000 6 N 6.834128 5.210924 5.552924 4.170138 4.766523 7 N 6.518186 5.197642 3.572037 4.028401 4.702621 8 N 5.309402 5.313974 3.706275 2.877114 3.678461 9 N 2.619051 7.815858 4.779688 4.222354 4.225469 10 N 9.389131 14.885438 11.617442 11.766238 11.631307 11 C 7.264920 5.109904 4.783244 4.591673 5.195850 12 C 5.568436 5.308540 4.954647 3.019934 3.745565 13 C 4.252764 5.774189 3.018106 2.359848 3.215042 14 C 3.361844 4.932239 2.866802 1.424405 1.960966 15 C 4.627763 3.632685 2.379549 2.477879 2.569718 16 C 5.179037 2.355658 3.649012 2.797943 2.574712 17 C 6.495747 1.348500 4.120389 4.188093 3.911535 18 C 7.236108 2.378378 3.655964 5.085840 4.909011 19 C 6.822704 3.603624 2.383272 4.867529 4.860616 20 C 5.636893 4.104816 1.368900 3.779305 3.919109 21 C 2.839808 5.893847 2.894086 2.407561 2.663942 22 C 1.798552 6.808114 4.211235 2.884715 2.959974 23 C 1.710934 8.633796 6.657304 4.480951 4.384147 24 C 2.577760 8.758459 6.113467 4.930297 4.861658 25 C 4.014636 9.999891 7.108566 6.390892 6.296296 26 C 4.712536 11.123815 8.463766 7.352532 7.238178 27 C 6.093389 12.305378 9.475675 8.692546 8.566663 28 C 6.802021 12.485119 9.332077 9.179857 9.058490 29 C 6.343075 11.500464 8.123634 8.434292 8.330644 30 C 5.030737 10.230507 6.924400 7.047237 6.958979 31 C 8.229292 13.800915 10.575196 10.606668 10.477013 32 H 8.307942 5.347609 5.339664 5.606247 6.149036 33 H 5.002968 5.702135 5.559810 2.696613 3.409454 34 H 4.882729 2.564905 4.541705 2.439230 2.086948 35 H 8.242896 2.611837 4.557415 6.129714 5.894062 36 H 3.785207 6.164490 2.225799 3.385962 3.619122 37 H 2.444205 9.420284 7.725842 5.260949 5.124017 38 H 4.423312 11.184486 8.848097 7.203056 7.089534 39 H 6.781695 13.186845 10.500760 9.481631 9.347327 40 H 7.176480 11.829170 8.253597 9.059590 8.961575 41 H 4.978282 9.516182 5.986144 6.606442 6.540542 42 H 4.902593 6.201066 2.364875 3.311129 4.076319 43 H 3.863301 6.658169 3.926762 2.517594 3.458122 6 7 8 9 10 6 N 0.000000 7 N 2.274021 0.000000 8 N 2.198064 1.363640 0.000000 9 N 8.008048 6.934031 6.045687 0.000000 10 N 15.598490 14.370301 13.565287 7.626370 0.000000 11 C 1.366329 1.323682 2.090048 8.001119 15.532625 12 C 1.320523 2.222219 1.356195 6.812373 14.372441 13 C 3.604796 2.439455 1.444480 4.683345 12.140445 14 C 4.306072 3.385474 2.484660 3.791286 11.406296 15 C 4.321527 3.221380 2.890424 4.719848 12.156146 16 C 4.170360 3.707319 3.444258 5.694090 13.073359 17 C 4.782752 4.268333 4.400103 6.778501 13.930766 18 C 5.507739 4.473535 4.898550 7.034094 13.923394 19 C 5.556440 4.022193 4.467435 6.265837 13.086114 20 C 5.020982 3.377523 3.512802 5.119783 12.211924 21 C 5.750673 4.600276 3.783953 2.387737 9.957060 22 C 6.734225 5.838654 4.858820 1.341214 8.927890 23 C 8.495626 7.995997 6.840718 2.313875 7.790084 24 C 8.886211 8.031044 7.021780 1.350467 6.880665 25 C 10.310767 9.333740 8.384970 2.445304 5.405554 26 C 11.316153 10.497197 9.465711 3.729498 4.842101 27 C 12.636823 11.718105 10.735613 4.872998 3.516134 28 C 13.046146 11.909816 11.049431 5.079180 2.596202 29 C 12.189218 10.901352 10.142562 4.227393 3.520903 30 C 10.816657 9.581427 8.790883 2.839983 4.846026 31 C 14.452728 13.261086 12.433661 6.480029 1.163294 32 H 2.155990 2.101345 3.132486 8.939834 16.431147 33 H 2.151970 3.247381 2.139341 6.610909 14.086846 34 H 3.978485 4.082892 3.564328 5.888235 13.298816 35 H 6.310841 5.358103 5.899916 7.972731 14.630772 36 H 6.259098 4.756419 4.205118 2.561557 9.743956 37 H 9.228192 8.901099 7.691999 3.348671 7.722027 38 H 11.163918 10.551976 9.429927 4.086397 5.641205 39 H 13.437461 12.619465 11.587476 5.836884 3.494074 40 H 12.684889 11.249365 10.600025 4.864816 3.501696 41 H 10.217358 8.841169 8.158371 2.473256 5.665537 42 H 4.222740 2.500019 2.053893 4.773005 11.990235 43 H 4.024065 3.252600 2.086968 4.577728 11.869806 11 12 13 14 15 11 C 0.000000 12 C 2.095689 0.000000 13 C 3.474052 2.532485 0.000000 14 C 4.291621 3.243180 1.556202 0.000000 15 C 4.030504 3.651538 2.551271 1.574374 0.000000 16 C 4.087712 3.744762 3.552527 2.577816 1.399956 17 C 4.483522 4.694687 4.688626 3.855052 2.409698 18 C 4.872879 5.478712 5.081217 4.388085 2.814664 19 C 4.762225 5.350957 4.392253 3.841143 2.391625 20 C 4.354411 4.534519 3.147621 2.587475 1.398107 21 C 5.651196 4.646834 2.516712 1.479987 2.468726 22 C 6.820544 5.529042 3.570745 2.578602 3.684341 23 C 8.847600 7.217148 5.638128 4.771527 5.951063 24 C 9.029728 7.634992 5.688816 4.817732 5.855058 25 C 10.389789 9.064567 7.009693 6.184210 7.126780 26 C 11.503926 10.037191 8.116955 7.328123 8.355078 27 C 12.768662 11.363863 9.357733 8.587091 9.548253 28 C 13.035080 11.811490 9.637793 8.870046 9.689275 29 C 12.067164 11.001649 8.728563 7.954681 8.656032 30 C 10.723858 9.627479 7.386660 6.579676 7.323949 31 C 14.408937 13.223085 11.013452 10.265934 11.043171 32 H 1.080985 3.137817 4.461300 5.244302 4.774329 33 H 3.156024 1.079670 2.862183 3.350353 4.053199 34 H 4.251663 3.494757 3.773008 2.796164 2.175694 35 H 5.633849 6.421965 6.151216 5.471596 3.897352 36 H 5.928933 5.263678 2.944450 2.194728 2.694550 37 H 9.685779 7.945719 6.550961 5.722583 6.917860 38 H 11.477664 9.867403 8.143382 7.377799 8.504574 39 H 13.637257 12.148344 10.229350 9.477624 10.488584 40 H 12.455395 11.543712 9.192644 8.444189 9.013275 41 H 10.017430 9.084158 6.767683 5.961558 6.568970 42 H 3.754363 3.352393 1.087726 2.179114 2.835429 43 H 4.141270 2.809233 1.093206 2.157970 3.487232 16 17 18 19 20 16 C 0.000000 17 C 1.390905 0.000000 18 C 2.438644 1.402283 0.000000 19 C 2.754642 2.365395 1.374103 0.000000 20 C 2.408261 2.756364 2.408577 1.364485 0.000000 21 C 3.605316 4.759725 5.068012 4.310992 3.027629 22 C 4.599870 5.802209 6.228748 5.568127 4.349365 23 C 6.600644 7.836366 8.438787 7.922751 6.758006 24 C 6.692872 7.827630 8.205935 7.530581 6.394150 25 C 8.000628 9.053892 9.313979 8.576221 7.505069 26 C 9.153501 10.248819 10.597736 9.915125 8.829860 27 C 10.377579 11.414367 11.674458 10.948719 9.912973 28 C 10.595396 11.529050 11.623173 10.816716 9.860936 29 C 9.621675 10.485656 10.469340 9.606537 8.696833 30 C 8.290900 9.208176 9.259767 8.416784 7.445524 31 C 11.956607 12.844971 12.878412 12.052481 11.144623 32 H 4.730305 4.837095 5.058709 5.041047 4.892302 33 H 4.080293 5.183554 6.122604 6.041382 5.134453 34 H 1.082030 2.131049 3.403416 3.834728 3.403272 35 H 3.408217 2.153692 1.087655 2.175898 3.406397 36 H 3.984789 4.923079 4.925164 3.945899 2.712717 37 H 7.467766 8.711238 9.390214 8.939412 7.789530 38 H 9.215932 10.380008 10.861779 10.257356 9.131467 39 H 11.274334 12.338869 12.656892 11.965305 10.915565 40 H 10.016239 10.779853 10.625878 9.710213 8.891451 41 H 7.594370 8.437783 8.379761 7.478539 6.551302 42 H 4.042768 4.995381 5.088469 4.156948 2.921849 43 H 4.413175 5.643555 6.129292 5.455259 4.174262 21 22 23 24 25 21 C 0.000000 22 C 1.387334 0.000000 23 C 3.825610 2.452991 0.000000 24 C 3.551915 2.240900 1.397200 0.000000 25 C 4.825328 3.620060 2.553924 1.475332 0.000000 26 C 6.051048 4.755215 3.030714 2.516554 1.404960 27 C 7.248594 6.012646 4.417153 3.789186 2.429477 28 C 7.443227 6.357579 5.233091 4.284486 2.809357 29 C 6.488443 5.562333 4.975541 3.769000 2.428471 30 C 5.120967 4.174811 3.796796 2.487606 1.405561 31 C 8.824515 7.773924 6.640779 5.717376 4.242264 32 H 6.569600 7.792347 9.880129 10.013813 11.351783 33 H 4.662536 5.298349 6.674594 7.268221 8.722643 34 H 3.921084 4.694909 6.407271 6.723297 8.097128 35 H 6.103191 7.231157 9.401841 9.136038 10.187908 36 H 1.083171 2.089336 4.485644 3.888486 4.938783 37 H 4.873534 3.516165 1.080548 2.229226 2.936369 38 H 6.236175 4.872806 2.727816 2.751045 2.167472 39 H 8.185975 6.904505 5.074223 4.665670 3.413133 40 H 6.965657 6.200485 5.919978 4.637173 3.412280 41 H 4.484416 3.776973 4.066121 2.674123 2.149424 42 H 2.708673 3.879314 6.088558 5.900556 7.093738 43 H 2.804404 3.488832 5.207581 5.396767 6.719685 26 27 28 29 30 26 C 0.000000 27 C 1.388503 0.000000 28 C 2.418030 1.404914 0.000000 29 C 2.792840 2.429535 1.405106 0.000000 30 C 2.419534 2.795011 2.419287 1.388313 0.000000 31 C 3.727721 2.458381 1.432909 2.461152 3.730216 32 H 12.499320 13.745657 13.959941 12.946408 11.618901 33 H 9.583996 10.941231 11.505344 10.803607 9.427799 34 H 9.140324 10.419827 10.775210 9.911296 8.559018 35 H 11.475137 12.509053 12.400762 11.223555 10.064936 36 H 6.269838 7.340509 7.331129 6.231766 4.932846 37 H 2.894423 4.228979 5.277471 5.304451 4.312243 38 H 1.084757 2.132756 3.393319 3.877436 3.409677 39 H 2.151263 1.084452 2.158532 3.411101 3.879441 40 H 3.877379 3.410883 2.158332 1.084556 2.150548 41 H 3.397526 3.878473 3.405062 2.150354 1.083534 42 H 8.279024 9.433809 9.569000 8.565762 7.279603 43 H 7.706909 8.968001 9.359542 8.567863 7.240116 31 32 33 34 35 31 C 0.000000 32 H 15.318421 0.000000 33 H 12.929339 4.169898 0.000000 34 H 12.164132 4.975064 3.586470 0.000000 35 H 13.615090 5.652076 7.089085 4.277185 0.000000 36 H 8.649318 6.748886 5.451422 4.537688 5.904736 37 H 6.612755 10.734927 7.298994 7.169777 10.341539 38 H 4.589237 12.506056 9.310108 9.077589 11.770865 39 H 2.676482 14.634671 11.661069 11.251245 13.497362 40 H 2.680207 13.281821 11.432651 10.405330 11.318706 41 H 4.608648 10.865096 8.993679 7.973640 9.164843 42 H 10.895020 4.597298 3.851711 4.497014 6.119397 43 H 10.739773 5.169643 2.807026 4.442776 7.206682 36 37 38 39 40 36 H 0.000000 37 H 5.563936 0.000000 38 H 6.625467 2.232620 0.000000 39 H 8.342146 4.676825 2.457340 0.000000 40 H 6.552949 6.327970 4.961934 4.304826 0.000000 41 H 4.122051 4.791339 4.302237 4.962913 2.484516 42 H 2.721763 7.062225 8.431245 10.354593 8.919871 43 H 3.386171 6.035566 7.638570 9.775278 9.118971 41 42 43 41 H 0.000000 42 H 6.564366 0.000000 43 H 6.751772 1.787785 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): 0.3319743 0.0572773 0.0543290 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 2799.1030207333 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2799.0546926598 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27449.chk" B after Tr= 0.000008 -0.000004 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. SCF Done: E(RB3LYP) = -1754.77273048 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000249 0.000000043 0.000000147 2 9 0.000000005 -0.000000419 0.000000021 3 9 -0.000000249 0.000000117 0.000000030 4 8 0.000000191 -0.000000039 0.000000058 5 1 0.000000270 -0.000000065 0.000000037 6 7 0.000000162 0.000000236 0.000000029 7 7 -0.000000071 0.000000226 0.000000041 8 7 0.000000006 0.000000273 -0.000000008 9 7 -0.000000018 -0.000000040 0.000000086 10 7 -0.000000142 -0.000000040 -0.000000054 11 6 -0.000000014 0.000000078 -0.000000082 12 6 0.000000200 0.000000174 -0.000000012 13 6 0.000000001 0.000000175 -0.000000008 14 6 -0.000000044 0.000000040 0.000000022 15 6 0.000000003 -0.000000174 0.000000063 16 6 -0.000000041 -0.000000267 -0.000000033 17 6 -0.000000118 -0.000000300 -0.000000056 18 6 -0.000000304 -0.000000435 -0.000000122 19 6 -0.000000344 0.000000084 -0.000000066 20 6 -0.000000199 -0.000000154 -0.000000074 21 6 -0.000000029 -0.000000016 0.000000050 22 6 0.000000042 -0.000000030 0.000000032 23 6 0.000000257 0.000000049 0.000000014 24 6 0.000000110 0.000000008 -0.000000022 25 6 0.000000060 -0.000000024 0.000000003 26 6 0.000000160 0.000000016 -0.000000005 27 6 0.000000116 -0.000000006 0.000000011 28 6 -0.000000047 -0.000000033 -0.000000017 29 6 -0.000000169 -0.000000033 -0.000000059 30 6 -0.000000107 -0.000000040 -0.000000026 31 6 -0.000000137 -0.000000025 0.000000006 32 1 -0.000000071 0.000000200 -0.000000004 33 1 0.000000269 0.000000210 0.000000055 34 1 0.000000143 -0.000000194 0.000000022 35 1 -0.000000316 -0.000000377 -0.000000077 36 1 -0.000000153 0.000000068 -0.000000038 37 1 0.000000385 0.000000102 0.000000021 38 1 0.000000280 0.000000093 0.000000075 39 1 0.000000197 0.000000036 0.000000029 40 1 -0.000000297 -0.000000056 -0.000000061 41 1 -0.000000206 -0.000000044 -0.000000030 42 1 -0.000000116 0.000000283 -0.000000019 43 1 0.000000086 0.000000299 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000435 RMS 0.000000149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000035 Search for a local minimum. Step number 32 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 32 Trust test= 0.00D+00 RLast= 1.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 0 1 -1 -1 0 0 Eigenvalues --- 0.00185 0.00478 0.00526 0.00571 0.00712 Eigenvalues --- 0.01040 0.01289 0.01439 0.01497 0.01731 Eigenvalues --- 0.01768 0.01847 0.01901 0.01980 0.02007 Eigenvalues --- 0.02017 0.02023 0.02084 0.02093 0.02129 Eigenvalues --- 0.02132 0.02148 0.02161 0.02170 0.02183 Eigenvalues --- 0.02266 0.02297 0.02340 0.02396 0.02505 Eigenvalues --- 0.02879 0.03616 0.04219 0.04953 0.05197 Eigenvalues --- 0.05517 0.05673 0.07038 0.07140 0.07607 Eigenvalues --- 0.07700 0.08309 0.09367 0.12763 0.14120 Eigenvalues --- 0.15027 0.15352 0.15845 0.15988 0.16003 Eigenvalues --- 0.16006 0.16012 0.16028 0.16081 0.16331 Eigenvalues --- 0.17292 0.18196 0.19937 0.22035 0.22498 Eigenvalues --- 0.22969 0.23447 0.23764 0.23846 0.23909 Eigenvalues --- 0.24059 0.24483 0.24838 0.24860 0.24991 Eigenvalues --- 0.25038 0.25235 0.25596 0.25857 0.25936 Eigenvalues --- 0.26261 0.29281 0.31285 0.32059 0.33881 Eigenvalues --- 0.34403 0.34973 0.35134 0.35277 0.35394 Eigenvalues --- 0.35398 0.35466 0.35487 0.35572 0.35858 Eigenvalues --- 0.35886 0.36115 0.36911 0.37958 0.39726 Eigenvalues --- 0.40556 0.40744 0.41190 0.41580 0.42058 Eigenvalues --- 0.43393 0.44215 0.44721 0.44807 0.44986 Eigenvalues --- 0.45477 0.46134 0.46228 0.46595 0.47744 Eigenvalues --- 0.49636 0.50580 0.51113 0.51920 0.52651 Eigenvalues --- 0.52995 0.53739 0.54372 0.55681 0.56513 Eigenvalues --- 0.61971 0.67284 1.25638 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-9.28003478D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85265659D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000827 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 3.39877 -0.00000 0.00000 -0.00000 -0.00000 3.39877 R2 3.23320 -0.00000 0.00000 -0.00000 -0.00000 3.23320 R3 2.54830 -0.00000 0.00000 -0.00000 -0.00000 2.54830 R4 2.58685 0.00000 0.00000 0.00000 0.00000 2.58685 R5 1.83015 -0.00000 0.00000 -0.00000 -0.00000 1.83015 R6 2.69173 0.00000 0.00000 0.00000 0.00000 2.69173 R7 2.58199 -0.00000 0.00000 -0.00000 -0.00000 2.58199 R8 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R9 2.57691 -0.00000 0.00000 -0.00000 -0.00000 2.57691 R10 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R11 2.56284 0.00000 0.00000 0.00000 0.00000 2.56284 R12 2.72967 0.00000 0.00000 -0.00000 -0.00000 2.72967 R13 2.53453 -0.00000 0.00000 0.00000 0.00000 2.53453 R14 2.55201 -0.00000 0.00000 -0.00000 -0.00000 2.55201 R15 2.19831 -0.00000 0.00000 -0.00000 -0.00000 2.19831 R16 2.04277 -0.00000 0.00000 -0.00000 -0.00000 2.04277 R17 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 R18 2.94079 -0.00000 0.00000 0.00000 0.00000 2.94079 R19 2.05550 0.00000 0.00000 0.00000 0.00000 2.05550 R20 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R21 2.97514 0.00000 0.00000 -0.00000 -0.00000 2.97514 R22 2.79677 0.00000 0.00000 -0.00000 -0.00000 2.79677 R23 2.64553 0.00000 0.00000 0.00000 0.00000 2.64553 R24 2.64204 0.00000 0.00000 -0.00000 -0.00000 2.64204 R25 2.62843 0.00000 0.00000 0.00000 0.00000 2.62843 R26 2.04474 -0.00000 0.00000 -0.00000 -0.00000 2.04474 R27 2.64993 0.00000 0.00000 -0.00000 -0.00000 2.64993 R28 2.59668 0.00000 0.00000 0.00000 0.00000 2.59668 R29 2.05537 0.00000 0.00000 -0.00000 -0.00000 2.05537 R30 2.57850 0.00000 0.00000 0.00000 0.00000 2.57850 R31 2.62168 -0.00000 0.00000 -0.00000 -0.00000 2.62168 R32 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R33 2.64032 -0.00000 0.00000 0.00000 0.00000 2.64032 R34 2.04194 -0.00000 0.00000 0.00000 0.00000 2.04194 R35 2.78797 -0.00000 0.00000 -0.00000 -0.00000 2.78797 R36 2.65499 -0.00000 0.00000 0.00000 0.00000 2.65499 R37 2.65613 -0.00000 0.00000 0.00000 0.00000 2.65613 R38 2.62389 -0.00000 0.00000 0.00000 0.00000 2.62389 R39 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R40 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R41 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R42 2.65526 0.00000 0.00000 0.00000 0.00000 2.65526 R43 2.70781 0.00000 0.00000 -0.00000 -0.00000 2.70781 R44 2.62353 -0.00000 0.00000 -0.00000 -0.00000 2.62353 R45 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 A1 1.54725 -0.00000 0.00000 -0.00000 -0.00000 1.54725 A2 1.89486 -0.00000 0.00000 -0.00000 -0.00000 1.89485 A3 1.78903 -0.00000 0.00000 0.00000 0.00000 1.78903 A4 1.78196 -0.00000 0.00000 0.00000 0.00000 1.78196 A5 1.91252 -0.00000 0.00000 0.00000 0.00000 1.91252 A6 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A7 2.25873 -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 0.000045 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.647458D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.208048 5.309852 7.774257 2 9 0 -0.100075 7.436035 1.226482 3 9 0 2.961871 10.161402 4.845383 4 8 0 2.660667 5.909027 5.050526 5 1 0 1.706642 5.742395 5.046677 6 7 0 4.935983 6.140567 1.563497 7 7 0 4.867226 8.182333 2.562314 8 7 0 4.705168 7.188495 3.481844 9 7 0 1.855292 7.698319 8.789253 10 7 0 -0.101725 9.184265 16.008918 11 6 0 5.005102 7.499262 1.436908 12 6 0 4.737766 5.983901 2.859625 13 6 0 4.390205 7.502696 4.856108 14 6 0 2.875430 7.313027 5.158177 15 6 0 2.032336 8.105173 4.090304 16 6 0 1.286024 7.410452 3.131004 17 6 0 0.620521 8.120953 2.137570 18 6 0 0.623475 9.522932 2.108536 19 6 0 1.399190 10.161453 3.045934 20 6 0 2.110460 9.498372 4.003137 21 6 0 2.509536 7.828008 6.496562 22 6 0 2.180743 7.102601 7.632509 23 6 0 1.777696 5.474001 9.422028 24 6 0 1.639462 6.815316 9.787994 25 6 0 1.272057 7.303366 11.130911 26 6 0 1.173665 6.436038 12.231807 27 6 0 0.820705 6.915167 13.486318 28 6 0 0.559477 8.283926 13.665317 29 6 0 0.660226 9.160174 12.571534 30 6 0 1.013392 8.671801 11.320863 31 6 0 0.194726 8.781863 14.958470 32 1 0 5.166958 7.996429 0.490781 33 1 0 4.606440 5.053358 3.391160 34 1 0 1.267932 6.329256 3.092583 35 1 0 -0.022831 10.040726 1.403433 36 1 0 2.495683 8.903835 6.621719 37 1 0 1.632244 4.600540 10.041296 38 1 0 1.383084 5.377637 12.119431 39 1 0 0.748659 6.239500 14.331492 40 1 0 0.460033 10.217000 12.710470 41 1 0 1.093563 9.341874 10.473148 42 1 0 4.672459 8.538820 5.029109 43 1 0 4.949485 6.843851 5.525606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.260953 0.000000 3 F 5.717001 5.468051 0.000000 4 O 2.825347 4.957496 4.267963 0.000000 5 H 2.806812 4.552640 4.598233 0.968476 0.000000 6 N 6.834125 5.210921 5.552927 4.170137 4.766522 7 N 6.518184 5.197642 3.572043 4.028402 4.702622 8 N 5.309399 5.313971 3.706278 2.877114 3.678460 9 N 2.619051 7.815866 4.779687 4.222354 4.225472 10 N 9.389130 14.885453 11.617442 11.766238 11.631311 11 C 7.264918 5.109903 4.783250 4.591674 5.195850 12 C 5.568431 5.308536 4.954649 3.019933 3.745562 13 C 4.252761 5.774187 3.018107 2.359848 3.215042 14 C 3.361843 4.932239 2.866802 1.424405 1.960966 15 C 4.627765 3.632685 2.379549 2.477879 2.569718 16 C 5.179040 2.355658 3.649012 2.797944 2.574711 17 C 6.495750 1.348500 4.120389 4.188093 3.911534 18 C 7.236112 2.378378 3.655964 5.085840 4.909010 19 C 6.822706 3.603624 2.383272 4.867529 4.860615 20 C 5.636894 4.104815 1.368900 3.779306 3.919108 21 C 2.839808 5.893849 2.894085 2.407561 2.663943 22 C 1.798552 6.808119 4.211235 2.884715 2.959976 23 C 1.710934 8.633804 6.657303 4.480950 4.384151 24 C 2.577760 8.758468 6.113466 4.930296 4.861662 25 C 4.014636 9.999902 7.108565 6.390891 6.296300 26 C 4.712536 11.123830 8.463764 7.352531 7.238184 27 C 6.093389 12.305393 9.475674 8.692545 8.566669 28 C 6.802021 12.485133 9.332077 9.179856 9.058495 29 C 6.343075 11.500475 8.123635 8.434292 8.330647 30 C 5.030737 10.230515 6.924401 7.047237 6.958981 31 C 8.229291 13.800929 10.575195 10.606668 10.477018 32 H 8.307941 5.347611 5.339670 5.606249 6.149037 33 H 5.002961 5.702129 5.559810 2.696609 3.409449 34 H 4.882732 2.564904 4.541705 2.439231 2.086949 35 H 8.242900 2.611837 4.557415 6.129714 5.894061 36 H 3.785207 6.164493 2.225798 3.385962 3.619122 37 H 2.444205 9.420292 7.725841 5.260948 5.124021 38 H 4.423312 11.184502 8.848093 7.203055 7.089540 39 H 6.781695 13.186862 10.500757 9.481630 9.347333 40 H 7.176479 11.829179 8.253599 9.059590 8.961577 41 H 4.978282 9.516187 5.986146 6.606442 6.540543 42 H 4.902591 6.201063 2.364876 3.311129 4.076319 43 H 3.863297 6.658169 3.926762 2.517595 3.458123 6 7 8 9 10 6 N 0.000000 7 N 2.274021 0.000000 8 N 2.198064 1.363639 0.000000 9 N 8.008046 6.934031 6.045685 0.000000 10 N 15.598487 14.370300 13.565283 7.626370 0.000000 11 C 1.366329 1.323682 2.090048 8.001119 15.532624 12 C 1.320523 2.222219 1.356196 6.812369 14.372436 13 C 3.604796 2.439456 1.444480 4.683342 12.140441 14 C 4.306073 3.385476 2.484660 3.791286 11.406296 15 C 4.321527 3.221383 2.890424 4.719851 12.156152 16 C 4.170358 3.707319 3.444256 5.694095 13.073368 17 C 4.782750 4.268334 4.400101 6.778508 13.930778 18 C 5.507739 4.473538 4.898549 7.034100 13.923406 19 C 5.556442 4.022198 4.467436 6.265841 13.086123 20 C 5.020984 3.377527 3.512803 5.119786 12.211929 21 C 5.750672 4.600278 3.783953 2.387737 9.957060 22 C 6.734223 5.838654 4.858818 1.341214 8.927890 23 C 8.495622 7.995995 6.840714 2.313875 7.790084 24 C 8.886207 8.031042 7.021776 1.350466 6.880665 25 C 10.310764 9.333738 8.384966 2.445304 5.405554 26 C 11.316147 10.497192 9.465704 3.729497 4.842101 27 C 12.636818 11.718101 10.735606 4.872998 3.516134 28 C 13.046142 11.909815 11.049427 5.079180 2.596202 29 C 12.189217 10.901353 10.142561 4.227393 3.520903 30 C 10.816656 9.581429 8.790882 2.839984 4.846026 31 C 14.452725 13.261085 12.433658 6.480029 1.163294 32 H 2.155990 2.101345 3.132486 8.939835 16.431147 33 H 2.151970 3.247381 2.139342 6.610904 14.086839 34 H 3.978481 4.082891 3.564324 5.888241 13.298825 35 H 6.310840 5.358105 5.899914 7.972739 14.630788 36 H 6.259099 4.756421 4.205119 2.561557 9.743957 37 H 9.228188 8.901097 7.691995 3.348671 7.722027 38 H 11.163910 10.551969 9.429918 4.086396 5.641205 39 H 13.437454 12.619459 11.587468 5.836883 3.494074 40 H 12.684890 11.249369 10.600026 4.864817 3.501696 41 H 10.217359 8.841174 8.158373 2.473258 5.665537 42 H 4.222740 2.500019 2.053893 4.773002 11.990231 43 H 4.024065 3.252599 2.086968 4.577722 11.869798 11 12 13 14 15 11 C 0.000000 12 C 2.095689 0.000000 13 C 3.474052 2.532485 0.000000 14 C 4.291623 3.243179 1.556202 0.000000 15 C 4.030506 3.651536 2.551270 1.574374 0.000000 16 C 4.087712 3.744758 3.552525 2.577816 1.399956 17 C 4.483523 4.694684 4.688625 3.855052 2.409698 18 C 4.872882 5.478710 5.081216 4.388085 2.814664 19 C 4.762229 5.350957 4.392253 3.841143 2.391625 20 C 4.354414 4.534519 3.147621 2.587475 1.398107 21 C 5.651197 4.646832 2.516711 1.479986 2.468728 22 C 6.820544 5.529039 3.570743 2.578602 3.684344 23 C 8.847597 7.217142 5.638124 4.771527 5.951066 24 C 9.029726 7.634987 5.688812 4.817732 5.855062 25 C 10.389788 9.064562 7.009688 6.184210 7.126784 26 C 11.503922 10.037183 8.116948 7.328122 8.355083 27 C 12.768658 11.363856 9.357726 8.587090 9.548258 28 C 13.035078 11.811486 9.637788 8.870046 9.689280 29 C 12.067165 11.001646 8.728561 7.954681 8.656037 30 C 10.723859 9.627477 7.386659 6.579677 7.323953 31 C 14.408935 13.223080 11.013448 10.265934 11.043176 32 H 1.080985 3.137817 4.461300 5.244304 4.774332 33 H 3.156024 1.079670 2.862183 3.350351 4.053195 34 H 4.251661 3.494751 3.773006 2.796164 2.175694 35 H 5.633851 6.421963 6.151215 5.471596 3.897352 36 H 5.928935 5.263677 2.944450 2.194728 2.694552 37 H 9.685776 7.945713 6.550957 5.722583 6.917863 38 H 11.477657 9.867393 8.143373 7.377797 8.504578 39 H 13.637251 12.148335 10.229342 9.477623 10.488589 40 H 12.455399 11.543712 9.192644 8.444190 9.013280 41 H 10.017434 9.084158 6.767685 5.961559 6.568974 42 H 3.754363 3.352393 1.087726 2.179114 2.835428 43 H 4.141269 2.809234 1.093206 2.157970 3.487232 16 17 18 19 20 16 C 0.000000 17 C 1.390905 0.000000 18 C 2.438644 1.402283 0.000000 19 C 2.754642 2.365395 1.374103 0.000000 20 C 2.408261 2.756364 2.408577 1.364485 0.000000 21 C 3.605318 4.759728 5.068014 4.310994 3.027630 22 C 4.599874 5.802214 6.228753 5.568129 4.349367 23 C 6.600649 7.836373 8.438793 7.922755 6.758008 24 C 6.692879 7.827638 8.205942 7.530586 6.394153 25 C 8.000636 9.053901 9.313988 8.576227 7.505073 26 C 9.153510 10.248831 10.597747 9.915132 8.829864 27 C 10.377589 11.414380 11.674470 10.948727 9.912978 28 C 10.595404 11.529061 11.623185 10.816724 9.860940 29 C 9.621682 10.485665 10.469349 9.606544 8.696838 30 C 8.290906 9.208184 9.259775 8.416790 7.445528 31 C 11.956616 12.844983 12.878424 12.052490 11.144628 32 H 4.730306 4.837098 5.058714 5.041053 4.892306 33 H 4.080287 5.183549 6.122600 6.041380 5.134451 34 H 1.082030 2.131049 3.403416 3.834728 3.403272 35 H 3.408217 2.153692 1.087655 2.175898 3.406397 36 H 3.984791 4.923081 4.925166 3.945901 2.712718 37 H 7.467772 8.711244 9.390220 8.939416 7.789532 38 H 9.215941 10.380021 10.861790 10.257363 9.131471 39 H 11.274344 12.338883 12.656905 11.965313 10.915570 40 H 10.016245 10.779860 10.625886 9.710219 8.891456 41 H 7.594374 8.437789 8.379767 7.478544 6.551306 42 H 4.042767 4.995379 5.088467 4.156947 2.921848 43 H 4.413174 5.643555 6.129291 5.455259 4.174262 21 22 23 24 25 21 C 0.000000 22 C 1.387334 0.000000 23 C 3.825610 2.452991 0.000000 24 C 3.551914 2.240900 1.397200 0.000000 25 C 4.825328 3.620060 2.553924 1.475332 0.000000 26 C 6.051047 4.755214 3.030714 2.516554 1.404960 27 C 7.248593 6.012646 4.417153 3.789186 2.429477 28 C 7.443227 6.357579 5.233091 4.284486 2.809357 29 C 6.488443 5.562333 4.975540 3.769000 2.428471 30 C 5.120967 4.174812 3.796796 2.487606 1.405561 31 C 8.824515 7.773924 6.640778 5.717376 4.242264 32 H 6.569602 7.792348 9.880128 10.013812 11.351782 33 H 4.662533 5.298344 6.674586 7.268214 8.722636 34 H 3.921086 4.694914 6.407277 6.723304 8.097136 35 H 6.103194 7.231162 9.401848 9.136047 10.187919 36 H 1.083171 2.089336 4.485644 3.888486 4.938782 37 H 4.873534 3.516165 1.080548 2.229226 2.936369 38 H 6.236174 4.872805 2.727817 2.751045 2.167472 39 H 8.185974 6.904505 5.074223 4.665669 3.413133 40 H 6.965658 6.200485 5.919977 4.637173 3.412280 41 H 4.484418 3.776974 4.066120 2.674123 2.149424 42 H 2.708672 3.879312 6.088555 5.900552 7.093733 43 H 2.804402 3.488828 5.207575 5.396760 6.719678 26 27 28 29 30 26 C 0.000000 27 C 1.388503 0.000000 28 C 2.418030 1.404914 0.000000 29 C 2.792840 2.429535 1.405106 0.000000 30 C 2.419534 2.795011 2.419287 1.388313 0.000000 31 C 3.727721 2.458381 1.432909 2.461152 3.730216 32 H 12.499317 13.745655 13.959941 12.946410 11.618903 33 H 9.583986 10.941221 11.505337 10.803602 9.427795 34 H 9.140334 10.419838 10.775219 9.911303 8.559024 35 H 11.475150 12.509068 12.400776 11.223566 10.064946 36 H 6.269837 7.340509 7.331129 6.231767 4.932847 37 H 2.894423 4.228979 5.277470 5.304450 4.312242 38 H 1.084757 2.132756 3.393319 3.877436 3.409677 39 H 2.151263 1.084452 2.158532 3.411101 3.879441 40 H 3.877379 3.410883 2.158332 1.084556 2.150548 41 H 3.397526 3.878473 3.405062 2.150354 1.083534 42 H 8.279016 9.433802 9.568995 8.565761 7.279602 43 H 7.706897 8.967989 9.359534 8.567858 7.240112 31 32 33 34 35 31 C 0.000000 32 H 15.318421 0.000000 33 H 12.929332 4.169898 0.000000 34 H 12.164141 4.975063 3.586461 0.000000 35 H 13.615106 5.652079 7.089080 4.277185 0.000000 36 H 8.649318 6.748889 5.451420 4.537690 5.904739 37 H 6.612754 10.734925 7.298986 7.169784 10.341546 38 H 4.589237 12.506050 9.310096 9.077600 11.770880 39 H 2.676482 14.634666 11.661058 11.251257 13.497379 40 H 2.680207 13.281826 11.432648 10.405336 11.318716 41 H 4.608648 10.865101 8.993677 7.973645 9.164849 42 H 10.895015 4.597298 3.851712 4.497012 6.119396 43 H 10.739765 5.169642 2.807028 4.442775 7.206681 36 37 38 39 40 36 H 0.000000 37 H 5.563936 0.000000 38 H 6.625465 2.232622 0.000000 39 H 8.342145 4.676825 2.457340 0.000000 40 H 6.552951 6.327969 4.961934 4.304826 0.000000 41 H 4.122054 4.791338 4.302237 4.962913 2.484516 42 H 2.721763 7.062221 8.431235 10.354584 8.919872 43 H 3.386169 6.035560 7.638555 9.775265 9.118969 41 42 43 41 H 0.000000 42 H 6.564369 0.000000 43 H 6.751772 1.787785 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): 0.3319745 0.0572773 0.0543290 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 2799.1028988137 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2799.0545707374 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27449.chk" B after Tr= -0.000010 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. SCF Done: E(RB3LYP) = -1754.77273048 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000293 -0.000000006 0.000000030 2 9 -0.000000011 -0.000000405 0.000000002 3 9 -0.000000387 -0.000000043 -0.000000168 4 8 0.000000259 0.000000082 0.000000025 5 1 0.000000128 -0.000000137 0.000000065 6 7 0.000000168 0.000000116 -0.000000023 7 7 -0.000000108 0.000000225 -0.000000146 8 7 0.000000082 0.000000029 0.000000021 9 7 -0.000000013 0.000000048 0.000000001 10 7 -0.000000180 -0.000000034 -0.000000017 11 6 -0.000000003 0.000000368 0.000000089 12 6 0.000000124 0.000000274 0.000000079 13 6 0.000000067 0.000000227 0.000000033 14 6 0.000000089 -0.000000014 -0.000000052 15 6 -0.000000135 -0.000000094 -0.000000010 16 6 0.000000030 -0.000000124 -0.000000023 17 6 -0.000000029 -0.000000360 0.000000051 18 6 -0.000000213 -0.000000156 0.000000021 19 6 -0.000000311 -0.000000411 -0.000000118 20 6 -0.000000216 0.000000094 0.000000062 21 6 -0.000000080 0.000000095 -0.000000027 22 6 0.000000071 0.000000035 -0.000000013 23 6 0.000000248 0.000000057 0.000000113 24 6 0.000000104 -0.000000056 0.000000004 25 6 0.000000041 0.000000015 0.000000024 26 6 0.000000157 0.000000035 0.000000061 27 6 0.000000102 0.000000004 0.000000008 28 6 -0.000000072 -0.000000012 -0.000000025 29 6 -0.000000169 -0.000000034 -0.000000009 30 6 -0.000000114 -0.000000042 -0.000000024 31 6 -0.000000075 -0.000000022 -0.000000030 32 1 -0.000000069 0.000000174 -0.000000058 33 1 0.000000306 0.000000203 0.000000080 34 1 0.000000116 -0.000000225 0.000000049 35 1 -0.000000314 -0.000000418 -0.000000048 36 1 -0.000000160 0.000000036 -0.000000043 37 1 0.000000355 -0.000000011 0.000000095 38 1 0.000000281 0.000000020 0.000000046 39 1 0.000000178 0.000000019 0.000000050 40 1 -0.000000291 -0.000000044 -0.000000059 41 1 -0.000000188 -0.000000025 -0.000000054 42 1 -0.000000127 0.000000240 -0.000000056 43 1 0.000000067 0.000000282 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000418 RMS 0.000000150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000029 Search for a local minimum. Step number 33 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 33 DE= -6.28D-11 DEPred=-1.65D-12 R= 3.81D+01 Trust test= 3.81D+01 RLast= 2.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 0 1 -1 -1 0 0 Eigenvalues --- 0.00179 0.00452 0.00558 0.00652 0.00743 Eigenvalues --- 0.01039 0.01290 0.01466 0.01493 0.01731 Eigenvalues --- 0.01768 0.01856 0.01960 0.01983 0.02008 Eigenvalues --- 0.02023 0.02026 0.02084 0.02092 0.02129 Eigenvalues --- 0.02132 0.02149 0.02162 0.02171 0.02187 Eigenvalues --- 0.02264 0.02295 0.02355 0.02399 0.02515 Eigenvalues --- 0.02861 0.03824 0.04242 0.05053 0.05203 Eigenvalues --- 0.05520 0.05762 0.07052 0.07170 0.07641 Eigenvalues --- 0.07837 0.08455 0.09409 0.12824 0.14559 Eigenvalues --- 0.14959 0.15367 0.15864 0.15990 0.16003 Eigenvalues --- 0.16005 0.16009 0.16035 0.16085 0.16343 Eigenvalues --- 0.17280 0.18183 0.20101 0.22037 0.22721 Eigenvalues --- 0.22968 0.23471 0.23772 0.23882 0.23934 Eigenvalues --- 0.24058 0.24605 0.24845 0.24886 0.24990 Eigenvalues --- 0.25061 0.25224 0.25691 0.25865 0.25980 Eigenvalues --- 0.26306 0.29413 0.31253 0.32001 0.33888 Eigenvalues --- 0.34406 0.34989 0.35097 0.35320 0.35392 Eigenvalues --- 0.35409 0.35464 0.35500 0.35615 0.35845 Eigenvalues --- 0.35887 0.36126 0.36594 0.37855 0.39731 Eigenvalues --- 0.40549 0.41009 0.41212 0.41558 0.42046 Eigenvalues --- 0.43794 0.44259 0.44704 0.44815 0.45125 Eigenvalues --- 0.45556 0.46144 0.46185 0.46658 0.47762 Eigenvalues --- 0.49799 0.50635 0.51190 0.51958 0.52694 Eigenvalues --- 0.53406 0.53789 0.54787 0.55588 0.56654 Eigenvalues --- 0.61836 0.64381 1.25643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-7.17897723D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79141794D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000525 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 3.39877 0.00000 0.00000 0.00000 0.00000 3.39877 R2 3.23320 0.00000 0.00000 0.00000 0.00000 3.23320 R3 2.54830 0.00000 0.00000 0.00000 0.00000 2.54830 R4 2.58685 -0.00000 0.00000 -0.00000 -0.00000 2.58685 R5 1.83015 0.00000 0.00000 0.00000 0.00000 1.83015 R6 2.69173 -0.00000 0.00000 -0.00000 -0.00000 2.69173 R7 2.58199 0.00000 0.00000 0.00000 0.00000 2.58199 R8 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R9 2.57691 0.00000 0.00000 0.00000 0.00000 2.57691 R10 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R11 2.56284 -0.00000 0.00000 -0.00000 -0.00000 2.56284 R12 2.72967 0.00000 0.00000 0.00000 0.00000 2.72967 R13 2.53453 0.00000 0.00000 -0.00000 -0.00000 2.53453 R14 2.55201 0.00000 0.00000 0.00000 0.00000 2.55201 R15 2.19831 0.00000 0.00000 0.00000 0.00000 2.19831 R16 2.04277 0.00000 0.00000 0.00000 0.00000 2.04277 R17 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 R18 2.94079 0.00000 0.00000 0.00000 0.00000 2.94079 R19 2.05550 -0.00000 0.00000 -0.00000 -0.00000 2.05550 R20 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R21 2.97514 -0.00000 0.00000 0.00000 0.00000 2.97514 R22 2.79677 0.00000 0.00000 0.00000 0.00000 2.79677 R23 2.64553 -0.00000 0.00000 0.00000 0.00000 2.64553 R24 2.64204 -0.00000 0.00000 0.00000 0.00000 2.64204 R25 2.62843 -0.00000 0.00000 -0.00000 -0.00000 2.62843 R26 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R27 2.64993 0.00000 0.00000 0.00000 0.00000 2.64993 R28 2.59668 -0.00000 0.00000 -0.00000 -0.00000 2.59668 R29 2.05537 -0.00000 0.00000 0.00000 0.00000 2.05537 R30 2.57850 -0.00000 0.00000 -0.00000 -0.00000 2.57850 R31 2.62168 0.00000 0.00000 0.00000 0.00000 2.62168 R32 2.04690 0.00000 0.00000 -0.00000 -0.00000 2.04690 R33 2.64032 -0.00000 0.00000 -0.00000 -0.00000 2.64032 R34 2.04194 0.00000 0.00000 -0.00000 -0.00000 2.04194 R35 2.78797 0.00000 0.00000 0.00000 0.00000 2.78797 R36 2.65499 0.00000 0.00000 -0.00000 -0.00000 2.65499 R37 2.65613 0.00000 0.00000 -0.00000 -0.00000 2.65613 R38 2.62389 0.00000 0.00000 -0.00000 -0.00000 2.62389 R39 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R40 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R41 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R42 2.65526 -0.00000 0.00000 -0.00000 -0.00000 2.65526 R43 2.70781 0.00000 0.00000 0.00000 0.00000 2.70781 R44 2.62353 0.00000 0.00000 0.00000 0.00000 2.62353 R45 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 A1 1.54725 0.00000 0.00000 -0.00000 -0.00000 1.54725 A2 1.89485 0.00000 0.00000 0.00000 0.00000 1.89485 A3 1.78903 -0.00000 0.00000 -0.00000 -0.00000 1.78903 A4 1.78196 0.00000 0.00000 0.00000 0.00000 1.78196 A5 1.91252 0.00000 0.00000 -0.00000 -0.00000 1.91252 A6 2.10473 -0.00000 0.00000 -0.00000 -0.00000 2.10473 A7 2.25873 0.00000 0.00000 0.00000 0.00000 2.25873 A8 1.96730 0.00000 0.00000 0.00000 0.00000 1.96730 A9 2.01431 -0.00000 0.00000 0.00000 0.00000 2.01431 A10 2.14840 -0.00000 0.00000 -0.00000 -0.00000 2.14840 A11 2.12046 0.00000 0.00000 0.00000 0.00000 2.12046 A12 1.92682 0.00000 0.00000 0.00000 0.00000 1.92682 A13 2.21897 0.00000 0.00000 0.00000 0.00000 2.21897 A14 2.13736 -0.00000 0.00000 -0.00000 -0.00000 2.13736 A15 1.95024 0.00000 0.00000 -0.00000 -0.00000 1.95024 A16 1.87752 -0.00000 0.00000 -0.00000 -0.00000 1.87752 A17 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A18 1.91538 -0.00000 0.00000 0.00000 0.00000 1.91538 A19 1.88142 0.00000 0.00000 -0.00000 -0.00000 1.88142 A20 1.92189 0.00000 0.00000 0.00000 0.00000 1.92189 A21 1.82577 -0.00000 0.00000 -0.00000 -0.00000 1.82577 A22 1.94329 0.00000 0.00000 0.00000 0.00000 1.94329 A23 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A24 1.90527 0.00000 0.00000 0.00000 0.00000 1.90527 A25 1.95387 0.00000 0.00000 0.00000 0.00000 1.95387 A26 1.88170 -0.00000 0.00000 -0.00000 -0.00000 1.88170 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0.00000 0.00000 -0.00000 -0.00000 -3.13989 D101 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D102 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D103 0.00131 -0.00000 0.00000 -0.00000 -0.00000 0.00131 D104 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D105 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D106 0.00156 0.00000 0.00000 -0.00000 -0.00000 0.00156 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-9.145280D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.208053 5.309851 7.774259 2 9 0 -0.100081 7.436035 1.226491 3 9 0 2.961876 10.161401 4.845382 4 8 0 2.660672 5.909026 5.050527 5 1 0 1.706646 5.742393 5.046680 6 7 0 4.935981 6.140569 1.563493 7 7 0 4.867222 8.182334 2.562311 8 7 0 4.705169 7.188495 3.481841 9 7 0 1.855295 7.698319 8.789253 10 7 0 -0.101733 9.184266 16.008915 11 6 0 5.005097 7.499264 1.436904 12 6 0 4.737767 5.983902 2.859621 13 6 0 4.390209 7.502696 4.856105 14 6 0 2.875435 7.313026 5.158177 15 6 0 2.032338 8.105172 4.090307 16 6 0 1.286023 7.410451 3.131008 17 6 0 0.620518 8.120952 2.137576 18 6 0 0.623472 9.522931 2.108542 19 6 0 1.399190 10.161452 3.045938 20 6 0 2.110462 9.498371 4.003139 21 6 0 2.509541 7.828007 6.496563 22 6 0 2.180748 7.102601 7.632509 23 6 0 1.777700 5.474001 9.422029 24 6 0 1.639464 6.815316 9.787994 25 6 0 1.272057 7.303366 11.130910 26 6 0 1.173658 6.436037 12.231806 27 6 0 0.820697 6.915167 13.486315 28 6 0 0.559474 8.283927 13.665315 29 6 0 0.660229 9.160176 12.571533 30 6 0 1.013397 8.671802 11.320862 31 6 0 0.194720 8.781865 14.958467 32 1 0 5.166949 7.996431 0.490776 33 1 0 4.606446 5.053358 3.391157 34 1 0 1.267929 6.329255 3.092588 35 1 0 -0.022837 10.040725 1.403441 36 1 0 2.495688 8.903834 6.621719 37 1 0 1.632247 4.600540 10.041297 38 1 0 1.383073 5.377636 12.119429 39 1 0 0.748646 6.239500 14.331489 40 1 0 0.460039 10.217002 12.710469 41 1 0 1.093572 9.341875 10.473148 42 1 0 4.672463 8.538819 5.029107 43 1 0 4.949490 6.843850 5.525602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.260951 0.000000 3 F 5.717001 5.468051 0.000000 4 O 2.825348 4.957496 4.267962 0.000000 5 H 2.806810 4.552641 4.598234 0.968476 0.000000 6 N 6.834127 5.210924 5.552925 4.170138 4.766523 7 N 6.518185 5.197642 3.572039 4.028401 4.702621 8 N 5.309401 5.313973 3.706276 2.877114 3.678460 9 N 2.619051 7.815860 4.779688 4.222354 4.225470 10 N 9.389130 14.885442 11.617442 11.766238 11.631308 11 C 7.264919 5.109904 4.783246 4.591673 5.195850 12 C 5.568434 5.308539 4.954648 3.019934 3.745564 13 C 4.252763 5.774189 3.018106 2.359848 3.215042 14 C 3.361843 4.932239 2.866802 1.424405 1.960966 15 C 4.627764 3.632685 2.379549 2.477879 2.569718 16 C 5.179038 2.355658 3.649012 2.797944 2.574712 17 C 6.495748 1.348500 4.120389 4.188093 3.911535 18 C 7.236110 2.378378 3.655964 5.085840 4.909011 19 C 6.822705 3.603624 2.383272 4.867529 4.860616 20 C 5.636893 4.104816 1.368900 3.779306 3.919109 21 C 2.839808 5.893847 2.894085 2.407561 2.663942 22 C 1.798552 6.808116 4.211235 2.884715 2.959974 23 C 1.710934 8.633799 6.657304 4.480951 4.384148 24 C 2.577760 8.758462 6.113466 4.930296 4.861659 25 C 4.014636 9.999894 7.108566 6.390892 6.296297 26 C 4.712536 11.123820 8.463765 7.352532 7.238180 27 C 6.093389 12.305383 9.475675 8.692546 8.566665 28 C 6.802021 12.485123 9.332077 9.179857 9.058491 29 C 6.343075 11.500467 8.123635 8.434292 8.330645 30 C 5.030737 10.230508 6.924401 7.047237 6.958979 31 C 8.229291 13.800918 10.575196 10.606668 10.477014 32 H 8.307942 5.347610 5.339666 5.606248 6.149036 33 H 5.002965 5.702134 5.559810 2.696612 3.409452 34 H 4.882730 2.564905 4.541705 2.439231 2.086949 35 H 8.242898 2.611837 4.557415 6.129714 5.894062 36 H 3.785207 6.164491 2.225798 3.385962 3.619122 37 H 2.444205 9.420287 7.725841 5.260949 5.124018 38 H 4.423312 11.184492 8.848095 7.203056 7.089536 39 H 6.781695 13.186850 10.500759 9.481631 9.347329 40 H 7.176480 11.829171 8.253598 9.059590 8.961575 41 H 4.978282 9.516182 5.986145 6.606442 6.540542 42 H 4.902592 6.201065 2.364875 3.311129 4.076319 43 H 3.863299 6.658169 3.926762 2.517595 3.458122 6 7 8 9 10 6 N 0.000000 7 N 2.274021 0.000000 8 N 2.198064 1.363640 0.000000 9 N 8.008047 6.934031 6.045687 0.000000 10 N 15.598490 14.370301 13.565286 7.626370 0.000000 11 C 1.366329 1.323682 2.090048 8.001120 15.532626 12 C 1.320523 2.222219 1.356195 6.812372 14.372440 13 C 3.604796 2.439456 1.444480 4.683344 12.140444 14 C 4.306073 3.385474 2.484660 3.791286 11.406296 15 C 4.321527 3.221381 2.890424 4.719849 12.156148 16 C 4.170360 3.707319 3.444257 5.694091 13.073361 17 C 4.782752 4.268333 4.400102 6.778503 13.930769 18 C 5.507739 4.473536 4.898550 7.034096 13.923397 19 C 5.556441 4.022195 4.467435 6.265838 13.086116 20 C 5.020983 3.377524 3.512802 5.119784 12.211925 21 C 5.750673 4.600277 3.783953 2.387737 9.957060 22 C 6.734224 5.838654 4.858820 1.341214 8.927890 23 C 8.495625 7.995996 6.840716 2.313875 7.790084 24 C 8.886210 8.031044 7.021779 1.350466 6.880665 25 C 10.310766 9.333739 8.384969 2.445304 5.405554 26 C 11.316151 10.497195 9.465709 3.729498 4.842101 27 C 12.636821 11.718104 10.735611 4.872998 3.516134 28 C 13.046145 11.909816 11.049430 5.079180 2.596202 29 C 12.189218 10.901353 10.142562 4.227393 3.520903 30 C 10.816657 9.581429 8.790884 2.839984 4.846026 31 C 14.452727 13.261086 12.433661 6.480029 1.163294 32 H 2.155990 2.101345 3.132486 8.939835 16.431147 33 H 2.151970 3.247381 2.139341 6.610907 14.086844 34 H 3.978484 4.082892 3.564327 5.888236 13.298818 35 H 6.310841 5.358103 5.899915 7.972733 14.630777 36 H 6.259099 4.756420 4.205119 2.561557 9.743957 37 H 9.228191 8.901098 7.691997 3.348671 7.722027 38 H 11.163915 10.551973 9.429923 4.086396 5.641205 39 H 13.437459 12.619463 11.587473 5.836883 3.494074 40 H 12.684891 11.249367 10.600026 4.864817 3.501696 41 H 10.217359 8.841172 8.158373 2.473257 5.665537 42 H 4.222740 2.500020 2.053893 4.773005 11.990235 43 H 4.024065 3.252600 2.086968 4.577726 11.869804 11 12 13 14 15 11 C 0.000000 12 C 2.095689 0.000000 13 C 3.474052 2.532485 0.000000 14 C 4.291622 3.243180 1.556202 0.000000 15 C 4.030505 3.651537 2.551270 1.574374 0.000000 16 C 4.087712 3.744761 3.552526 2.577816 1.399956 17 C 4.483522 4.694686 4.688626 3.855052 2.409698 18 C 4.872880 5.478711 5.081217 4.388085 2.814664 19 C 4.762226 5.350957 4.392253 3.841143 2.391625 20 C 4.354412 4.534519 3.147621 2.587475 1.398107 21 C 5.651196 4.646834 2.516712 1.479987 2.468727 22 C 6.820544 5.529041 3.570744 2.578602 3.684342 23 C 8.847599 7.217146 5.638126 4.771527 5.951064 24 C 9.029727 7.634991 5.688815 4.817732 5.855059 25 C 10.389789 9.064566 7.009692 6.184210 7.126781 26 C 11.503925 10.037188 8.116953 7.328122 8.355079 27 C 12.768660 11.363860 9.357731 8.587091 9.548255 28 C 13.035080 11.811489 9.637792 8.870046 9.689276 29 C 12.067165 11.001649 8.728563 7.954681 8.656034 30 C 10.723859 9.627479 7.386661 6.579677 7.323950 31 C 14.408937 13.223084 11.013451 10.265934 11.043173 32 H 1.080985 3.137817 4.461300 5.244303 4.774331 33 H 3.156024 1.079670 2.862183 3.350353 4.053198 34 H 4.251662 3.494756 3.773008 2.796165 2.175694 35 H 5.633849 6.421965 6.151216 5.471596 3.897352 36 H 5.928934 5.263678 2.944450 2.194728 2.694550 37 H 9.685778 7.945717 6.550960 5.722583 6.917862 38 H 11.477661 9.867399 8.143379 7.377798 8.504575 39 H 13.637255 12.148341 10.229348 9.477624 10.488585 40 H 12.455398 11.543713 9.192645 8.444189 9.013276 41 H 10.017432 9.084158 6.767685 5.961558 6.568971 42 H 3.754363 3.352393 1.087726 2.179114 2.835429 43 H 4.141270 2.809233 1.093206 2.157970 3.487232 16 17 18 19 20 16 C 0.000000 17 C 1.390905 0.000000 18 C 2.438644 1.402283 0.000000 19 C 2.754642 2.365395 1.374103 0.000000 20 C 2.408261 2.756364 2.408577 1.364485 0.000000 21 C 3.605317 4.759726 5.068013 4.310993 3.027629 22 C 4.599871 5.802211 6.228750 5.568128 4.349366 23 C 6.600646 7.836369 8.438790 7.922753 6.758007 24 C 6.692874 7.827632 8.205937 7.530583 6.394151 25 C 8.000631 9.053894 9.313982 8.576222 7.505070 26 C 9.153504 10.248823 10.597740 9.915127 8.829861 27 C 10.377583 11.414371 11.674462 10.948722 9.912975 28 C 10.595398 11.529053 11.623177 10.816718 9.860937 29 C 9.621677 10.485658 10.469342 9.606539 8.696834 30 C 8.290901 9.208178 9.259768 8.416785 7.445525 31 C 11.956609 12.844974 12.878416 12.052484 11.144625 32 H 4.730305 4.837096 5.058711 5.041049 4.892303 33 H 4.080291 5.183553 6.122603 6.041382 5.134452 34 H 1.082030 2.131049 3.403416 3.834728 3.403272 35 H 3.408217 2.153692 1.087655 2.175898 3.406397 36 H 3.984789 4.923079 4.925164 3.945899 2.712717 37 H 7.467768 8.711240 9.390217 8.939413 7.789531 38 H 9.215935 10.380013 10.861783 10.257358 9.131468 39 H 11.274337 12.338873 12.656897 11.965308 10.915567 40 H 10.016240 10.779854 10.625879 9.710214 8.891452 41 H 7.594370 8.437784 8.379762 7.478540 6.551303 42 H 4.042768 4.995380 5.088468 4.156947 2.921848 43 H 4.413175 5.643555 6.129291 5.455259 4.174262 21 22 23 24 25 21 C 0.000000 22 C 1.387334 0.000000 23 C 3.825610 2.452991 0.000000 24 C 3.551915 2.240900 1.397200 0.000000 25 C 4.825328 3.620060 2.553924 1.475332 0.000000 26 C 6.051048 4.755214 3.030714 2.516554 1.404960 27 C 7.248594 6.012646 4.417153 3.789186 2.429477 28 C 7.443227 6.357579 5.233091 4.284486 2.809357 29 C 6.488443 5.562333 4.975541 3.769000 2.428471 30 C 5.120967 4.174811 3.796796 2.487606 1.405561 31 C 8.824515 7.773924 6.640778 5.717376 4.242264 32 H 6.569601 7.792348 9.880129 10.013813 11.351783 33 H 4.662535 5.298347 6.674591 7.268219 8.722641 34 H 3.921084 4.694911 6.407273 6.723299 8.097131 35 H 6.103192 7.231159 9.401843 9.136041 10.187912 36 H 1.083171 2.089336 4.485644 3.888486 4.938783 37 H 4.873534 3.516165 1.080548 2.229226 2.936369 38 H 6.236175 4.872806 2.727816 2.751045 2.167472 39 H 8.185975 6.904505 5.074223 4.665669 3.413133 40 H 6.965658 6.200485 5.919977 4.637173 3.412280 41 H 4.484417 3.776974 4.066120 2.674123 2.149424 42 H 2.708673 3.879313 6.088557 5.900555 7.093737 43 H 2.804404 3.488831 5.207579 5.396765 6.719683 26 27 28 29 30 26 C 0.000000 27 C 1.388503 0.000000 28 C 2.418030 1.404914 0.000000 29 C 2.792840 2.429535 1.405106 0.000000 30 C 2.419534 2.795011 2.419287 1.388313 0.000000 31 C 3.727721 2.458381 1.432909 2.461152 3.730216 32 H 12.499319 13.745657 13.959941 12.946410 11.618902 33 H 9.583992 10.941227 11.505342 10.803606 9.427798 34 H 9.140328 10.419831 10.775213 9.911297 8.559019 35 H 11.475141 12.509058 12.400766 11.223557 10.064938 36 H 6.269837 7.340509 7.331129 6.231766 4.932847 37 H 2.894423 4.228979 5.277470 5.304450 4.312243 38 H 1.084757 2.132756 3.393319 3.877436 3.409677 39 H 2.151263 1.084452 2.158532 3.411101 3.879441 40 H 3.877379 3.410883 2.158332 1.084556 2.150548 41 H 3.397526 3.878473 3.405062 2.150354 1.083534 42 H 8.279021 9.433807 9.568999 8.565763 7.279604 43 H 7.706905 8.967997 9.359540 8.567863 7.240116 31 32 33 34 35 31 C 0.000000 32 H 15.318422 0.000000 33 H 12.929337 4.169898 0.000000 34 H 12.164134 4.975064 3.586468 0.000000 35 H 13.615095 5.652077 7.089084 4.277185 0.000000 36 H 8.649318 6.748887 5.451422 4.537688 5.904737 37 H 6.612754 10.734926 7.298991 7.169780 10.341542 38 H 4.589237 12.506053 9.310103 9.077593 11.770870 39 H 2.676482 14.634670 11.661065 11.251249 13.497368 40 H 2.680207 13.281824 11.432651 10.405331 11.318708 41 H 4.608648 10.865099 8.993679 7.973641 9.164843 42 H 10.895019 4.597298 3.851711 4.497013 6.119397 43 H 10.739771 5.169643 2.807027 4.442776 7.206682 36 37 38 39 40 36 H 0.000000 37 H 5.563936 0.000000 38 H 6.625466 2.232621 0.000000 39 H 8.342146 4.676825 2.457340 0.000000 40 H 6.552950 6.327970 4.961934 4.304826 0.000000 41 H 4.122052 4.791339 4.302237 4.962913 2.484516 42 H 2.721763 7.062224 8.431241 10.354590 8.919873 43 H 3.386171 6.035564 7.638564 9.775274 9.118972 41 42 43 41 H 0.000000 42 H 6.564369 0.000000 43 H 6.751773 1.787785 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): 0.3319744 0.0572773 0.0543290 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 2799.1029682717 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2799.0546401965 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27449.chk" B after Tr= 0.000006 -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. SCF Done: E(RB3LYP) = -1754.77273048 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000248 0.000000045 0.000000150 2 9 -0.000000001 -0.000000423 0.000000005 3 9 -0.000000276 0.000000086 -0.000000017 4 8 0.000000213 0.000000004 0.000000049 5 1 0.000000187 -0.000000106 0.000000040 6 7 0.000000155 0.000000194 0.000000025 7 7 -0.000000073 0.000000237 -0.000000022 8 7 0.000000031 0.000000203 0.000000021 9 7 -0.000000008 -0.000000031 0.000000054 10 7 -0.000000151 -0.000000046 -0.000000053 11 6 -0.000000014 0.000000173 -0.000000003 12 6 0.000000166 0.000000200 0.000000013 13 6 0.000000004 0.000000196 -0.000000017 14 6 0.000000025 0.000000026 0.000000003 15 6 -0.000000037 -0.000000180 0.000000042 16 6 0.000000001 -0.000000212 -0.000000015 17 6 -0.000000101 -0.000000322 -0.000000023 18 6 -0.000000291 -0.000000391 -0.000000092 19 6 -0.000000335 0.000000031 -0.000000088 20 6 -0.000000207 -0.000000130 -0.000000024 21 6 -0.000000030 0.000000021 0.000000016 22 6 0.000000046 -0.000000007 0.000000027 23 6 0.000000259 0.000000055 0.000000034 24 6 0.000000117 -0.000000032 -0.000000047 25 6 0.000000048 -0.000000024 0.000000025 26 6 0.000000162 0.000000024 0.000000011 27 6 0.000000117 -0.000000013 -0.000000002 28 6 -0.000000054 -0.000000036 -0.000000012 29 6 -0.000000168 -0.000000027 -0.000000047 30 6 -0.000000108 -0.000000051 -0.000000034 31 6 -0.000000122 -0.000000009 0.000000008 32 1 -0.000000065 0.000000197 -0.000000027 33 1 0.000000290 0.000000191 0.000000061 34 1 0.000000136 -0.000000215 0.000000037 35 1 -0.000000321 -0.000000377 -0.000000078 36 1 -0.000000158 0.000000048 -0.000000034 37 1 0.000000380 0.000000088 0.000000026 38 1 0.000000278 0.000000086 0.000000070 39 1 0.000000192 0.000000034 0.000000035 40 1 -0.000000297 -0.000000048 -0.000000059 41 1 -0.000000202 -0.000000037 -0.000000035 42 1 -0.000000113 0.000000281 -0.000000032 43 1 0.000000080 0.000000296 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000423 RMS 0.000000145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000025 Search for a local minimum. Step number 34 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 34 Trust test= 0.00D+00 RLast= 1.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 0 1 -1 -1 0 0 Eigenvalues --- 0.00183 0.00430 0.00526 0.00568 0.00727 Eigenvalues --- 0.01046 0.01292 0.01452 0.01500 0.01732 Eigenvalues --- 0.01768 0.01875 0.01901 0.01980 0.02011 Eigenvalues --- 0.02015 0.02023 0.02084 0.02092 0.02129 Eigenvalues --- 0.02133 0.02152 0.02162 0.02170 0.02186 Eigenvalues --- 0.02271 0.02306 0.02359 0.02402 0.02513 Eigenvalues --- 0.02983 0.03639 0.04252 0.05034 0.05234 Eigenvalues --- 0.05532 0.05698 0.07014 0.07168 0.07606 Eigenvalues --- 0.07692 0.08397 0.09357 0.12798 0.14353 Eigenvalues --- 0.14960 0.15433 0.15837 0.15988 0.16003 Eigenvalues --- 0.16005 0.16011 0.16027 0.16094 0.16348 Eigenvalues --- 0.17452 0.18155 0.19979 0.22036 0.22598 Eigenvalues --- 0.22972 0.23472 0.23777 0.23907 0.23949 Eigenvalues --- 0.24075 0.24541 0.24855 0.24901 0.24994 Eigenvalues --- 0.25077 0.25303 0.25713 0.25870 0.26062 Eigenvalues --- 0.26314 0.29315 0.31206 0.32034 0.33858 Eigenvalues --- 0.34397 0.35003 0.35140 0.35299 0.35392 Eigenvalues --- 0.35404 0.35470 0.35496 0.35589 0.35863 Eigenvalues --- 0.35896 0.36134 0.36949 0.38168 0.39592 Eigenvalues --- 0.40551 0.40636 0.41209 0.41611 0.42050 Eigenvalues --- 0.43427 0.44254 0.44714 0.44813 0.45006 Eigenvalues --- 0.45501 0.46117 0.46148 0.46720 0.47747 Eigenvalues --- 0.49685 0.50645 0.51194 0.52163 0.52790 Eigenvalues --- 0.53162 0.53794 0.54354 0.55593 0.56569 Eigenvalues --- 0.62029 0.70089 1.25642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-3.89799893D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83470339D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000708 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 3.39877 -0.00000 0.00000 -0.00000 -0.00000 3.39877 R2 3.23320 -0.00000 0.00000 -0.00000 -0.00000 3.23320 R3 2.54830 0.00000 0.00000 -0.00000 -0.00000 2.54830 R4 2.58685 0.00000 0.00000 0.00000 0.00000 2.58685 R5 1.83015 0.00000 0.00000 -0.00000 -0.00000 1.83015 R6 2.69173 0.00000 0.00000 0.00000 0.00000 2.69174 R7 2.58199 -0.00000 0.00000 -0.00000 -0.00000 2.58199 R8 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R9 2.57691 0.00000 0.00000 -0.00000 -0.00000 2.57691 R10 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R11 2.56284 0.00000 0.00000 0.00000 0.00000 2.56284 R12 2.72967 -0.00000 0.00000 -0.00000 -0.00000 2.72967 R13 2.53453 -0.00000 0.00000 0.00000 0.00000 2.53453 R14 2.55201 -0.00000 0.00000 -0.00000 -0.00000 2.55201 R15 2.19831 -0.00000 0.00000 -0.00000 -0.00000 2.19831 R16 2.04277 0.00000 0.00000 -0.00000 -0.00000 2.04277 R17 2.04028 0.00000 0.00000 -0.00000 -0.00000 2.04028 R18 2.94079 0.00000 0.00000 0.00000 0.00000 2.94079 R19 2.05550 0.00000 0.00000 0.00000 0.00000 2.05550 R20 2.06586 -0.00000 0.00000 0.00000 0.00000 2.06586 R21 2.97514 0.00000 0.00000 -0.00000 -0.00000 2.97514 R22 2.79677 0.00000 0.00000 -0.00000 -0.00000 2.79677 R23 2.64553 0.00000 0.00000 -0.00000 -0.00000 2.64553 R24 2.64204 0.00000 0.00000 -0.00000 -0.00000 2.64204 R25 2.62843 0.00000 0.00000 0.00000 0.00000 2.62843 R26 2.04474 0.00000 0.00000 -0.00000 -0.00000 2.04474 R27 2.64993 0.00000 0.00000 -0.00000 -0.00000 2.64993 R28 2.59668 0.00000 0.00000 0.00000 0.00000 2.59668 R29 2.05537 0.00000 0.00000 -0.00000 -0.00000 2.05537 R30 2.57850 0.00000 0.00000 0.00000 0.00000 2.57850 R31 2.62168 -0.00000 0.00000 -0.00000 -0.00000 2.62168 R32 2.04690 0.00000 0.00000 -0.00000 -0.00000 2.04690 R33 2.64032 -0.00000 0.00000 0.00000 0.00000 2.64032 R34 2.04194 -0.00000 0.00000 0.00000 0.00000 2.04194 R35 2.78797 -0.00000 0.00000 -0.00000 -0.00000 2.78797 R36 2.65499 -0.00000 0.00000 0.00000 0.00000 2.65499 R37 2.65613 -0.00000 0.00000 0.00000 0.00000 2.65613 R38 2.62389 -0.00000 0.00000 0.00000 0.00000 2.62389 R39 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R40 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R41 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R42 2.65526 0.00000 0.00000 0.00000 0.00000 2.65526 R43 2.70781 0.00000 0.00000 -0.00000 -0.00000 2.70781 R44 2.62353 -0.00000 0.00000 -0.00000 -0.00000 2.62353 R45 2.04951 0.00000 0.00000 -0.00000 -0.00000 2.04951 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 A1 1.54725 -0.00000 0.00000 0.00000 0.00000 1.54725 A2 1.89485 -0.00000 0.00000 -0.00000 -0.00000 1.89485 A3 1.78903 -0.00000 0.00000 0.00000 0.00000 1.78903 A4 1.78196 -0.00000 0.00000 0.00000 0.00000 1.78196 A5 1.91252 -0.00000 0.00000 0.00000 0.00000 1.91252 A6 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A7 2.25873 0.00000 0.00000 -0.00000 -0.00000 2.25873 A8 1.96730 -0.00000 0.00000 -0.00000 -0.00000 1.96730 A9 2.01431 0.00000 0.00000 -0.00000 -0.00000 2.01431 A10 2.14840 -0.00000 0.00000 0.00000 0.00000 2.14840 A11 2.12046 -0.00000 0.00000 -0.00000 -0.00000 2.12046 A12 1.92682 0.00000 0.00000 -0.00000 -0.00000 1.92682 A13 2.21897 -0.00000 0.00000 -0.00000 -0.00000 2.21897 A14 2.13736 -0.00000 0.00000 0.00000 0.00000 2.13736 A15 1.95024 0.00000 0.00000 0.00000 0.00000 1.95024 A16 1.87752 -0.00000 0.00000 0.00000 0.00000 1.87752 A17 1.91772 -0.00000 0.00000 0.00000 0.00000 1.91772 A18 1.91538 0.00000 0.00000 -0.00000 -0.00000 1.91538 A19 1.88142 -0.00000 0.00000 0.00000 0.00000 1.88142 A20 1.92189 0.00000 0.00000 -0.00000 -0.00000 1.92189 A21 1.82577 -0.00000 0.00000 0.00000 0.00000 1.82577 A22 1.94329 0.00000 0.00000 -0.00000 -0.00000 1.94329 A23 1.95417 0.00000 0.00000 -0.00000 -0.00000 1.95417 A24 1.90527 -0.00000 0.00000 -0.00000 -0.00000 1.90527 A25 1.95387 -0.00000 0.00000 -0.00000 -0.00000 1.95387 A26 1.88170 0.00000 0.00000 0.00000 0.00000 1.88170 A27 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A28 2.11034 0.00000 0.00000 0.00000 0.00000 2.11034 A29 2.07324 -0.00000 0.00000 -0.00000 -0.00000 2.07324 A30 2.08403 0.00000 0.00000 -0.00000 -0.00000 2.08403 A31 2.12835 -0.00000 0.00000 0.00000 0.00000 2.12835 A32 2.06811 -0.00000 0.00000 0.00000 0.00000 2.06811 A33 2.07007 -0.00000 0.00000 -0.00000 -0.00000 2.07007 A34 2.08856 -0.00000 0.00000 0.00000 0.00000 2.08856 A35 2.12291 0.00000 0.00000 0.00000 0.00000 2.12291 A36 2.03941 0.00000 0.00000 0.00000 0.00000 2.03941 A37 2.08074 -0.00000 0.00000 0.00000 0.00000 2.08074 A38 2.16094 -0.00000 0.00000 -0.00000 -0.00000 2.16094 A39 2.14960 -0.00000 0.00000 -0.00000 -0.00000 2.14960 A40 2.07036 -0.00000 0.00000 -0.00000 -0.00000 2.07036 A41 2.11819 -0.00000 0.00000 -0.00000 -0.00000 2.11819 A42 2.09308 0.00000 0.00000 0.00000 0.00000 2.09308 A43 2.23586 -0.00000 0.00000 -0.00000 -0.00000 2.23586 A44 2.04121 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 0.000039 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-8.430820D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.208047 5.309852 7.774257 2 9 0 -0.100074 7.436037 1.226481 3 9 0 2.961872 10.161402 4.845383 4 8 0 2.660665 5.909027 5.050526 5 1 0 1.706640 5.742395 5.046677 6 7 0 4.935982 6.140566 1.563498 7 7 0 4.867227 8.182332 2.562315 8 7 0 4.705167 7.188494 3.481845 9 7 0 1.855291 7.698319 8.789253 10 7 0 -0.101725 9.184264 16.008919 11 6 0 5.005103 7.499262 1.436909 12 6 0 4.737764 5.983900 2.859625 13 6 0 4.390204 7.502696 4.856108 14 6 0 2.875429 7.313027 5.158177 15 6 0 2.032336 8.105174 4.090304 16 6 0 1.286024 7.410453 3.131003 17 6 0 0.620522 8.120954 2.137569 18 6 0 0.623477 9.522933 2.108535 19 6 0 1.399192 10.161454 3.045934 20 6 0 2.110460 9.498372 4.003137 21 6 0 2.509535 7.828008 6.496562 22 6 0 2.180742 7.102601 7.632509 23 6 0 1.777696 5.474001 9.422028 24 6 0 1.639462 6.815317 9.787994 25 6 0 1.272057 7.303366 11.130911 26 6 0 1.173669 6.436038 12.231808 27 6 0 0.820709 6.915167 13.486319 28 6 0 0.559478 8.283926 13.665317 29 6 0 0.660223 9.160174 12.571534 30 6 0 1.013389 8.671800 11.320862 31 6 0 0.194726 8.781863 14.958470 32 1 0 5.166960 7.996428 0.490782 33 1 0 4.606438 5.053357 3.391160 34 1 0 1.267931 6.329257 3.092582 35 1 0 -0.022829 10.040727 1.403431 36 1 0 2.495682 8.903835 6.621719 37 1 0 1.632244 4.600540 10.041296 38 1 0 1.383091 5.377638 12.119432 39 1 0 0.748666 6.239501 14.331494 40 1 0 0.460027 10.216999 12.710470 41 1 0 1.093557 9.341873 10.473147 42 1 0 4.672458 8.538819 5.029110 43 1 0 4.949484 6.843850 5.525607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.260955 0.000000 3 F 5.717000 5.468051 0.000000 4 O 2.825347 4.957496 4.267962 0.000000 5 H 2.806813 4.552640 4.598233 0.968476 0.000000 6 N 6.834124 5.210920 5.552928 4.170138 4.766522 7 N 6.518184 5.197642 3.572043 4.028403 4.702622 8 N 5.309398 5.313971 3.706278 2.877114 3.678460 9 N 2.619051 7.815867 4.779687 4.222354 4.225472 10 N 9.389130 14.885455 11.617442 11.766238 11.631311 11 C 7.264917 5.109903 4.783250 4.591674 5.195851 12 C 5.568431 5.308535 4.954649 3.019933 3.745562 13 C 4.252760 5.774187 3.018107 2.359848 3.215042 14 C 3.361843 4.932239 2.866802 1.424405 1.960966 15 C 4.627765 3.632685 2.379549 2.477879 2.569718 16 C 5.179041 2.355658 3.649012 2.797944 2.574712 17 C 6.495751 1.348500 4.120389 4.188093 3.911535 18 C 7.236113 2.378378 3.655964 5.085840 4.909011 19 C 6.822707 3.603624 2.383272 4.867529 4.860615 20 C 5.636894 4.104815 1.368900 3.779306 3.919108 21 C 2.839808 5.893849 2.894085 2.407561 2.663943 22 C 1.798552 6.808120 4.211234 2.884715 2.959976 23 C 1.710934 8.633806 6.657303 4.480950 4.384151 24 C 2.577760 8.758470 6.113465 4.930296 4.861662 25 C 4.014636 9.999904 7.108565 6.390891 6.296300 26 C 4.712536 11.123833 8.463763 7.352531 7.238184 27 C 6.093389 12.305396 9.475673 8.692545 8.566669 28 C 6.802021 12.485135 9.332077 9.179856 9.058495 29 C 6.343075 11.500475 8.123635 8.434292 8.330647 30 C 5.030737 10.230516 6.924401 7.047237 6.958981 31 C 8.229291 13.800931 10.575195 10.606667 10.477017 32 H 8.307940 5.347610 5.339670 5.606249 6.149037 33 H 5.002960 5.702127 5.559810 2.696609 3.409449 34 H 4.882733 2.564904 4.541705 2.439231 2.086949 35 H 8.242901 2.611837 4.557415 6.129714 5.894061 36 H 3.785207 6.164493 2.225798 3.385962 3.619122 37 H 2.444205 9.420294 7.725840 5.260948 5.124021 38 H 4.423312 11.184506 8.848092 7.203055 7.089541 39 H 6.781695 13.186866 10.500757 9.481630 9.347334 40 H 7.176479 11.829179 8.253599 9.059589 8.961576 41 H 4.978282 9.516186 5.986147 6.606442 6.540542 42 H 4.902590 6.201063 2.364876 3.311129 4.076319 43 H 3.863296 6.658168 3.926762 2.517595 3.458123 6 7 8 9 10 6 N 0.000000 7 N 2.274021 0.000000 8 N 2.198064 1.363639 0.000000 9 N 8.008046 6.934031 6.045684 0.000000 10 N 15.598487 14.370299 13.565283 7.626370 0.000000 11 C 1.366329 1.323682 2.090048 8.001119 15.532624 12 C 1.320523 2.222219 1.356195 6.812369 14.372436 13 C 3.604796 2.439456 1.444480 4.683341 12.140440 14 C 4.306073 3.385476 2.484660 3.791286 11.406296 15 C 4.321527 3.221383 2.890423 4.719852 12.156152 16 C 4.170357 3.707319 3.444255 5.694096 13.073369 17 C 4.782749 4.268334 4.400100 6.778509 13.930780 18 C 5.507738 4.473538 4.898549 7.034101 13.923408 19 C 5.556441 4.022198 4.467435 6.265842 13.086124 20 C 5.020983 3.377527 3.512803 5.119786 12.211930 21 C 5.750672 4.600278 3.783953 2.387737 9.957060 22 C 6.734223 5.838654 4.858818 1.341215 8.927890 23 C 8.495621 7.995994 6.840713 2.313875 7.790084 24 C 8.886207 8.031042 7.021775 1.350466 6.880665 25 C 10.310764 9.333738 8.384966 2.445304 5.405554 26 C 11.316146 10.497191 9.465703 3.729497 4.842101 27 C 12.636817 11.718100 10.735605 4.872998 3.516134 28 C 13.046142 11.909815 11.049427 5.079180 2.596202 29 C 12.189217 10.901354 10.142561 4.227393 3.520903 30 C 10.816656 9.581430 8.790883 2.839984 4.846026 31 C 14.452725 13.261085 12.433657 6.480029 1.163294 32 H 2.155990 2.101345 3.132486 8.939835 16.431147 33 H 2.151970 3.247381 2.139342 6.610903 14.086839 34 H 3.978480 4.082891 3.564324 5.888242 13.298826 35 H 6.310839 5.358105 5.899914 7.972740 14.630790 36 H 6.259099 4.756422 4.205119 2.561557 9.743957 37 H 9.228187 8.901096 7.691994 3.348671 7.722026 38 H 11.163908 10.551967 9.429915 4.086395 5.641205 39 H 13.437452 12.619457 11.587466 5.836883 3.494074 40 H 12.684891 11.249370 10.600027 4.864817 3.501696 41 H 10.217360 8.841175 8.158374 2.473258 5.665537 42 H 4.222740 2.500019 2.053893 4.773002 11.990231 43 H 4.024065 3.252599 2.086968 4.577721 11.869797 11 12 13 14 15 11 C 0.000000 12 C 2.095689 0.000000 13 C 3.474052 2.532485 0.000000 14 C 4.291623 3.243179 1.556202 0.000000 15 C 4.030506 3.651536 2.551270 1.574374 0.000000 16 C 4.087712 3.744758 3.552525 2.577816 1.399956 17 C 4.483522 4.694683 4.688625 3.855052 2.409698 18 C 4.872882 5.478709 5.081216 4.388085 2.814664 19 C 4.762229 5.350956 4.392253 3.841143 2.391625 20 C 4.354414 4.534519 3.147621 2.587475 1.398107 21 C 5.651197 4.646832 2.516711 1.479987 2.468728 22 C 6.820543 5.529039 3.570742 2.578602 3.684344 23 C 8.847597 7.217142 5.638123 4.771527 5.951067 24 C 9.029726 7.634987 5.688811 4.817732 5.855062 25 C 10.389788 9.064562 7.009688 6.184210 7.126785 26 C 11.503921 10.037182 8.116946 7.328122 8.355083 27 C 12.768657 11.363855 9.357725 8.587090 9.548259 28 C 13.035078 11.811485 9.637788 8.870046 9.689280 29 C 12.067166 11.001647 8.728562 7.954681 8.656037 30 C 10.723860 9.627477 7.386659 6.579677 7.323954 31 C 14.408935 13.223080 11.013448 10.265934 11.043177 32 H 1.080985 3.137817 4.461300 5.244304 4.774332 33 H 3.156024 1.079670 2.862183 3.350351 4.053195 34 H 4.251661 3.494751 3.773006 2.796164 2.175694 35 H 5.633850 6.421962 6.151215 5.471596 3.897353 36 H 5.928935 5.263677 2.944450 2.194728 2.694552 37 H 9.685776 7.945712 6.550956 5.722583 6.917864 38 H 11.477655 9.867391 8.143370 7.377797 8.504579 39 H 13.637250 12.148333 10.229340 9.477622 10.488590 40 H 12.455400 11.543712 9.192645 8.444190 9.013280 41 H 10.017435 9.084159 6.767687 5.961560 6.568974 42 H 3.754363 3.352393 1.087726 2.179114 2.835428 43 H 4.141269 2.809234 1.093206 2.157970 3.487231 16 17 18 19 20 16 C 0.000000 17 C 1.390905 0.000000 18 C 2.438644 1.402283 0.000000 19 C 2.754642 2.365395 1.374103 0.000000 20 C 2.408261 2.756364 2.408577 1.364485 0.000000 21 C 3.605319 4.759728 5.068014 4.310994 3.027630 22 C 4.599875 5.802215 6.228753 5.568130 4.349367 23 C 6.600651 7.836374 8.438795 7.922756 6.758009 24 C 6.692880 7.827639 8.205943 7.530587 6.394154 25 C 8.000637 9.053902 9.313990 8.576228 7.505074 26 C 9.153511 10.248833 10.597750 9.915134 8.829864 27 C 10.377591 11.414382 11.674472 10.948729 9.912978 28 C 10.595405 11.529062 11.623186 10.816725 9.860941 29 C 9.621683 10.485666 10.469350 9.606545 8.696838 30 C 8.290906 9.208184 9.259775 8.416790 7.445528 31 C 11.956617 12.844984 12.878426 12.052491 11.144629 32 H 4.730306 4.837097 5.058713 5.041053 4.892307 33 H 4.080286 5.183548 6.122599 6.041379 5.134451 34 H 1.082030 2.131049 3.403416 3.834728 3.403272 35 H 3.408217 2.153692 1.087655 2.175898 3.406397 36 H 3.984791 4.923081 4.925166 3.945901 2.712718 37 H 7.467773 8.711246 9.390222 8.939417 7.789533 38 H 9.215944 10.380024 10.861793 10.257365 9.131471 39 H 11.274346 12.338885 12.656908 11.965315 10.915571 40 H 10.016245 10.779861 10.625886 9.710220 8.891456 41 H 7.594374 8.437788 8.379767 7.478544 6.551306 42 H 4.042766 4.995379 5.088467 4.156947 2.921848 43 H 4.413174 5.643554 6.129291 5.455259 4.174261 21 22 23 24 25 21 C 0.000000 22 C 1.387334 0.000000 23 C 3.825610 2.452991 0.000000 24 C 3.551914 2.240900 1.397200 0.000000 25 C 4.825328 3.620060 2.553924 1.475332 0.000000 26 C 6.051047 4.755214 3.030714 2.516554 1.404960 27 C 7.248593 6.012646 4.417153 3.789186 2.429477 28 C 7.443227 6.357579 5.233091 4.284486 2.809356 29 C 6.488444 5.562333 4.975540 3.769000 2.428471 30 C 5.120968 4.174812 3.796796 2.487606 1.405561 31 C 8.824515 7.773924 6.640778 5.717376 4.242264 32 H 6.569602 7.792348 9.880127 10.013812 11.351782 33 H 4.662533 5.298343 6.674585 7.268214 8.722636 34 H 3.921086 4.694914 6.407278 6.723305 8.097138 35 H 6.103194 7.231163 9.401850 9.136048 10.187921 36 H 1.083171 2.089336 4.485644 3.888486 4.938782 37 H 4.873534 3.516165 1.080548 2.229226 2.936369 38 H 6.236173 4.872805 2.727817 2.751045 2.167472 39 H 8.185974 6.904505 5.074224 4.665669 3.413133 40 H 6.965659 6.200485 5.919977 4.637173 3.412280 41 H 4.484418 3.776974 4.066120 2.674123 2.149424 42 H 2.708672 3.879311 6.088554 5.900551 7.093733 43 H 2.804402 3.488828 5.207573 5.396759 6.719677 26 27 28 29 30 26 C 0.000000 27 C 1.388503 0.000000 28 C 2.418030 1.404914 0.000000 29 C 2.792840 2.429535 1.405106 0.000000 30 C 2.419534 2.795011 2.419287 1.388313 0.000000 31 C 3.727721 2.458381 1.432909 2.461152 3.730216 32 H 12.499316 13.745654 13.959941 12.946411 11.618904 33 H 9.583985 10.941220 11.505337 10.803602 9.427795 34 H 9.140336 10.419840 10.775220 9.911303 8.559025 35 H 11.475153 12.509071 12.400778 11.223567 10.064947 36 H 6.269836 7.340509 7.331129 6.231767 4.932848 37 H 2.894423 4.228979 5.277470 5.304450 4.312242 38 H 1.084757 2.132756 3.393319 3.877436 3.409678 39 H 2.151263 1.084452 2.158532 3.411101 3.879441 40 H 3.877379 3.410883 2.158332 1.084556 2.150548 41 H 3.397526 3.878473 3.405062 2.150354 1.083534 42 H 8.279014 9.433801 9.568995 8.565762 7.279603 43 H 7.706895 8.967987 9.359533 8.567859 7.240113 31 32 33 34 35 31 C 0.000000 32 H 15.318421 0.000000 33 H 12.929332 4.169898 0.000000 34 H 12.164142 4.975063 3.586460 0.000000 35 H 13.615108 5.652078 7.089079 4.277185 0.000000 36 H 8.649318 6.748889 5.451420 4.537690 5.904739 37 H 6.612754 10.734925 7.298985 7.169785 10.341548 38 H 4.589237 12.506048 9.310094 9.077602 11.770883 39 H 2.676482 14.634665 11.661056 11.251259 13.497383 40 H 2.680207 13.281827 11.432648 10.405336 11.318716 41 H 4.608648 10.865102 8.993678 7.973644 9.164849 42 H 10.895015 4.597298 3.851712 4.497012 6.119395 43 H 10.739764 5.169642 2.807028 4.442774 7.206681 36 37 38 39 40 36 H 0.000000 37 H 5.563936 0.000000 38 H 6.625464 2.232623 0.000000 39 H 8.342145 4.676825 2.457340 0.000000 40 H 6.552952 6.327969 4.961934 4.304826 0.000000 41 H 4.122054 4.791338 4.302237 4.962913 2.484516 42 H 2.721763 7.062220 8.431232 10.354581 8.919874 43 H 3.386169 6.035559 7.638551 9.775262 9.118970 41 42 43 41 H 0.000000 42 H 6.564371 0.000000 43 H 6.751774 1.787785 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): 0.3319746 0.0572773 0.0543290 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 2799.1028940740 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2799.0545659949 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27449.chk" B after Tr= -0.000008 0.000004 -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. SCF Done: E(RB3LYP) = -1754.77273048 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000287 0.000000001 0.000000055 2 9 -0.000000011 -0.000000411 -0.000000002 3 9 -0.000000374 -0.000000026 -0.000000146 4 8 0.000000259 0.000000089 0.000000024 5 1 0.000000121 -0.000000141 0.000000060 6 7 0.000000170 0.000000118 -0.000000032 7 7 -0.000000103 0.000000225 -0.000000131 8 7 0.000000077 0.000000045 0.000000036 9 7 -0.000000007 0.000000031 -0.000000014 10 7 -0.000000176 -0.000000039 -0.000000028 11 6 -0.000000008 0.000000348 0.000000083 12 6 0.000000126 0.000000280 0.000000078 13 6 0.000000055 0.000000225 0.000000022 14 6 0.000000106 -0.000000023 -0.000000012 15 6 -0.000000126 -0.000000106 -0.000000002 16 6 0.000000022 -0.000000136 -0.000000021 17 6 -0.000000041 -0.000000366 0.000000036 18 6 -0.000000221 -0.000000189 0.000000003 19 6 -0.000000322 -0.000000324 -0.000000121 20 6 -0.000000200 0.000000063 0.000000060 21 6 -0.000000078 0.000000086 -0.000000030 22 6 0.000000060 0.000000041 0.000000015 23 6 0.000000251 0.000000064 0.000000102 24 6 0.000000108 -0.000000064 -0.000000019 25 6 0.000000041 0.000000010 0.000000035 26 6 0.000000157 0.000000033 0.000000059 27 6 0.000000104 0.000000010 0.000000003 28 6 -0.000000070 -0.000000017 -0.000000020 29 6 -0.000000170 -0.000000037 -0.000000005 30 6 -0.000000113 -0.000000043 -0.000000029 31 6 -0.000000078 -0.000000022 -0.000000032 32 1 -0.000000067 0.000000178 -0.000000060 33 1 0.000000306 0.000000194 0.000000079 34 1 0.000000117 -0.000000230 0.000000051 35 1 -0.000000320 -0.000000409 -0.000000054 36 1 -0.000000157 0.000000027 -0.000000044 37 1 0.000000359 0.000000007 0.000000084 38 1 0.000000279 0.000000031 0.000000046 39 1 0.000000180 0.000000023 0.000000044 40 1 -0.000000292 -0.000000046 -0.000000061 41 1 -0.000000190 -0.000000029 -0.000000050 42 1 -0.000000123 0.000000244 -0.000000054 43 1 0.000000064 0.000000286 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000411 RMS 0.000000148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000024 Search for a local minimum. Step number 35 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 Trust test= 0.00D+00 RLast= 1.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 0 1 -1 -1 0 0 Eigenvalues --- 0.00140 0.00327 0.00547 0.00615 0.00719 Eigenvalues --- 0.01042 0.01292 0.01466 0.01488 0.01731 Eigenvalues --- 0.01769 0.01856 0.01959 0.01969 0.02011 Eigenvalues --- 0.02020 0.02024 0.02084 0.02091 0.02128 Eigenvalues --- 0.02132 0.02149 0.02162 0.02172 0.02187 Eigenvalues --- 0.02263 0.02302 0.02348 0.02404 0.02522 Eigenvalues --- 0.02877 0.03791 0.04275 0.05089 0.05258 Eigenvalues --- 0.05523 0.05768 0.07057 0.07207 0.07630 Eigenvalues --- 0.07791 0.08343 0.09387 0.12832 0.14621 Eigenvalues --- 0.14866 0.15319 0.15847 0.15989 0.16002 Eigenvalues --- 0.16005 0.16011 0.16036 0.16097 0.16367 Eigenvalues --- 0.17175 0.18175 0.20110 0.22036 0.22708 Eigenvalues --- 0.22971 0.23480 0.23781 0.23857 0.23987 Eigenvalues --- 0.24081 0.24571 0.24834 0.24889 0.24987 Eigenvalues --- 0.25056 0.25213 0.25744 0.25861 0.26091 Eigenvalues --- 0.26314 0.29367 0.31226 0.31896 0.33852 Eigenvalues --- 0.34414 0.35003 0.35137 0.35287 0.35388 Eigenvalues --- 0.35401 0.35475 0.35501 0.35583 0.35858 Eigenvalues --- 0.35898 0.36137 0.36756 0.38070 0.39616 Eigenvalues --- 0.40533 0.40881 0.41215 0.41575 0.42047 Eigenvalues --- 0.43690 0.44306 0.44682 0.44820 0.44985 Eigenvalues --- 0.45529 0.46153 0.46242 0.46605 0.47776 Eigenvalues --- 0.49783 0.50695 0.51180 0.51868 0.52823 Eigenvalues --- 0.53418 0.53687 0.54439 0.55562 0.56704 Eigenvalues --- 0.61956 0.68326 1.25638 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-5.74414370D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.39976387D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001076 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 3.39877 0.00000 0.00000 0.00000 0.00000 3.39877 R2 3.23320 0.00000 0.00000 0.00000 0.00000 3.23320 R3 2.54830 0.00000 0.00000 0.00000 0.00000 2.54830 R4 2.58685 -0.00000 0.00000 -0.00000 -0.00000 2.58685 R5 1.83015 0.00000 0.00000 0.00000 0.00000 1.83015 R6 2.69174 -0.00000 0.00000 -0.00000 -0.00000 2.69173 R7 2.58199 0.00000 0.00000 0.00000 0.00000 2.58199 R8 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R9 2.57691 0.00000 0.00000 0.00000 0.00000 2.57691 R10 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R11 2.56284 -0.00000 0.00000 -0.00000 -0.00000 2.56284 R12 2.72967 0.00000 0.00000 0.00000 0.00000 2.72967 R13 2.53453 0.00000 0.00000 -0.00000 -0.00000 2.53453 R14 2.55201 0.00000 0.00000 0.00000 0.00000 2.55201 R15 2.19831 0.00000 0.00000 0.00000 0.00000 2.19831 R16 2.04277 0.00000 0.00000 0.00000 0.00000 2.04277 R17 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 R18 2.94079 0.00000 0.00000 -0.00000 -0.00000 2.94079 R19 2.05550 -0.00000 0.00000 -0.00000 -0.00000 2.05550 R20 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R21 2.97514 -0.00000 0.00000 0.00000 0.00000 2.97514 R22 2.79677 0.00000 0.00000 0.00000 0.00000 2.79677 R23 2.64553 -0.00000 0.00000 0.00000 0.00000 2.64553 R24 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R25 2.62843 -0.00000 0.00000 -0.00000 -0.00000 2.62843 R26 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R27 2.64993 0.00000 0.00000 0.00000 0.00000 2.64993 R28 2.59668 -0.00000 0.00000 -0.00000 -0.00000 2.59668 R29 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 R30 2.57850 -0.00000 0.00000 0.00000 0.00000 2.57850 R31 2.62168 0.00000 0.00000 0.00000 0.00000 2.62168 R32 2.04690 -0.00000 0.00000 0.00000 0.00000 2.04690 R33 2.64032 -0.00000 0.00000 -0.00000 -0.00000 2.64032 R34 2.04194 0.00000 0.00000 -0.00000 -0.00000 2.04194 R35 2.78797 0.00000 0.00000 0.00000 0.00000 2.78797 R36 2.65499 -0.00000 0.00000 -0.00000 -0.00000 2.65499 R37 2.65613 -0.00000 0.00000 -0.00000 -0.00000 2.65613 R38 2.62389 -0.00000 0.00000 -0.00000 -0.00000 2.62389 R39 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R40 2.65490 -0.00000 0.00000 0.00000 0.00000 2.65490 R41 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R42 2.65526 -0.00000 0.00000 -0.00000 -0.00000 2.65526 R43 2.70781 -0.00000 0.00000 0.00000 0.00000 2.70781 R44 2.62353 0.00000 0.00000 0.00000 0.00000 2.62353 R45 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 A1 1.54725 0.00000 0.00000 0.00000 0.00000 1.54725 A2 1.89485 0.00000 0.00000 0.00000 0.00000 1.89486 A3 1.78903 -0.00000 0.00000 -0.00000 -0.00000 1.78903 A4 1.78196 0.00000 0.00000 -0.00000 -0.00000 1.78196 A5 1.91252 0.00000 0.00000 -0.00000 -0.00000 1.91252 A6 2.10473 -0.00000 0.00000 -0.00000 -0.00000 2.10473 A7 2.25873 0.00000 0.00000 0.00000 0.00000 2.25873 A8 1.96730 0.00000 0.00000 0.00000 0.00000 1.96730 A9 2.01431 -0.00000 0.00000 0.00000 0.00000 2.01431 A10 2.14840 -0.00000 0.00000 -0.00000 -0.00000 2.14840 A11 2.12046 0.00000 0.00000 0.00000 0.00000 2.12046 A12 1.92682 0.00000 0.00000 0.00000 0.00000 1.92682 A13 2.21897 0.00000 0.00000 0.00000 0.00000 2.21897 A14 2.13736 -0.00000 0.00000 -0.00000 -0.00000 2.13736 A15 1.95024 0.00000 0.00000 -0.00000 -0.00000 1.95024 A16 1.87752 -0.00000 0.00000 -0.00000 -0.00000 1.87752 A17 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A18 1.91538 -0.00000 0.00000 0.00000 0.00000 1.91538 A19 1.88142 -0.00000 0.00000 -0.00000 -0.00000 1.88142 A20 1.92189 0.00000 0.00000 0.00000 0.00000 1.92189 A21 1.82577 -0.00000 0.00000 -0.00000 -0.00000 1.82577 A22 1.94329 0.00000 0.00000 -0.00000 -0.00000 1.94329 A23 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A24 1.90527 0.00000 0.00000 0.00000 0.00000 1.90527 A25 1.95387 0.00000 0.00000 0.00000 0.00000 1.95387 A26 1.88170 -0.00000 0.00000 -0.00000 -0.00000 1.88170 A27 2.09506 0.00000 0.00000 -0.00000 -0.00000 2.09506 A28 2.11034 -0.00000 0.00000 -0.00000 -0.00000 2.11034 A29 2.07324 0.00000 0.00000 0.00000 0.00000 2.07324 A30 2.08403 0.00000 0.00000 0.00000 0.00000 2.08403 A31 2.12835 -0.00000 0.00000 -0.00000 -0.00000 2.12834 A32 2.06811 0.00000 0.00000 -0.00000 -0.00000 2.06811 A33 2.07007 0.00000 0.00000 0.00000 0.00000 2.07007 A34 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A35 2.12291 -0.00000 0.00000 -0.00000 -0.00000 2.12291 A36 2.03941 -0.00000 0.00000 -0.00000 -0.00000 2.03941 A37 2.08074 -0.00000 0.00000 -0.00000 -0.00000 2.08074 A38 2.16094 0.00000 0.00000 0.00000 0.00000 2.16094 A39 2.14960 0.00000 0.00000 0.00000 0.00000 2.14960 A40 2.07036 0.00000 0.00000 0.00000 0.00000 2.07036 A41 2.11819 0.00000 0.00000 0.00000 0.00000 2.11819 A42 2.09308 -0.00000 0.00000 -0.00000 -0.00000 2.09308 A43 2.23586 0.00000 0.00000 0.00000 0.00000 2.23586 A44 2.04121 -0.00000 0.00000 -0.00000 -0.00000 2.04121 A45 2.00611 0.00000 0.00000 -0.00000 -0.00000 2.00611 A46 1.95891 -0.00000 0.00000 -0.00000 -0.00000 1.95891 A47 2.19214 0.00000 0.00000 0.00000 0.00000 2.19214 A48 2.13110 0.00000 0.00000 0.00000 0.00000 2.13110 A49 1.94900 -0.00000 0.00000 0.00000 0.00000 1.94900 A50 2.10395 0.00000 0.00000 -0.00000 -0.00000 2.10395 A51 2.23013 0.00000 0.00000 0.00000 0.00000 2.23013 A52 2.00223 0.00000 0.00000 0.00000 0.00000 2.00223 A53 2.09056 -0.00000 0.00000 -0.00000 -0.00000 2.09056 A54 2.19030 -0.00000 0.00000 0.00000 0.00000 2.19030 A55 2.12524 -0.00000 0.00000 0.00000 0.00000 2.12524 A56 2.08393 0.00000 0.00000 -0.00000 -0.00000 2.08393 A57 2.07401 -0.00000 0.00000 -0.00000 -0.00000 2.07401 A58 2.10917 0.00000 0.00000 0.00000 0.00000 2.10917 A59 2.10324 -0.00000 0.00000 0.00000 0.00000 2.10324 A60 2.07072 0.00000 0.00000 -0.00000 -0.00000 2.07072 A61 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A62 2.10138 0.00000 0.00000 0.00000 0.00000 2.10138 A63 2.08905 -0.00000 0.00000 -0.00000 -0.00000 2.08905 A64 2.08870 0.00000 0.00000 -0.00000 -0.00000 2.08870 A65 2.09540 -0.00000 0.00000 0.00000 0.00000 2.09540 A66 2.09908 -0.00000 0.00000 0.00000 0.00000 2.09908 A67 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A68 2.08831 0.00000 0.00000 0.00000 0.00000 2.08831 A69 2.10034 0.00000 0.00000 0.00000 0.00000 2.10034 A70 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A71 2.07457 -0.00000 0.00000 -0.00000 -0.00000 2.07457 A72 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A73 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 A74 3.14108 -0.00000 0.00000 -0.00000 -0.00000 3.14108 D1 -0.00486 0.00000 0.00000 0.00000 0.00000 -0.00486 D2 3.08840 0.00000 0.00000 0.00000 0.00000 3.08840 D3 -0.00283 -0.00000 0.00000 -0.00000 -0.00000 -0.00283 D4 3.12390 -0.00000 0.00000 0.00000 0.00000 3.12390 D5 -2.94009 0.00000 0.00000 -0.00000 -0.00000 -2.94009 D6 -0.88446 0.00000 0.00000 -0.00000 -0.00000 -0.88446 D7 1.22355 -0.00000 0.00000 -0.00000 -0.00000 1.22355 D8 0.00322 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -3.11872 D64 0.08969 0.00000 0.00000 0.00000 0.00000 0.08969 D65 0.08537 0.00000 0.00000 0.00000 0.00000 0.08538 D66 -2.98940 0.00000 0.00000 0.00000 0.00000 -2.98940 D67 -0.03793 -0.00000 0.00000 -0.00000 -0.00000 -0.03794 D68 3.03346 -0.00000 0.00000 -0.00000 -0.00000 3.03346 D69 3.04134 -0.00000 0.00000 -0.00000 -0.00000 3.04134 D70 -0.03953 0.00000 0.00000 0.00000 0.00000 -0.03953 D71 0.06263 0.00000 0.00000 0.00000 0.00000 0.06263 D72 -3.13178 0.00000 0.00000 0.00000 0.00000 -3.13177 D73 -3.07481 -0.00000 0.00000 0.00000 0.00000 -3.07481 D74 0.01397 0.00000 0.00000 0.00000 0.00000 0.01397 D75 0.01017 -0.00000 0.00000 -0.00000 -0.00000 0.01017 D76 3.13749 -0.00000 0.00000 0.00000 0.00000 3.13749 D77 -3.11523 0.00000 0.00000 -0.00000 -0.00000 -3.11523 D78 0.01209 -0.00000 0.00000 -0.00000 -0.00000 0.01209 D79 -3.02435 -0.00000 0.00000 -0.00001 -0.00001 -3.02436 D80 0.11628 -0.00000 0.00000 -0.00001 -0.00001 0.11627 D81 0.13218 -0.00000 0.00000 -0.00001 -0.00001 0.13217 D82 -3.01037 -0.00000 0.00000 -0.00001 -0.00001 -3.01038 D83 -3.13671 0.00000 0.00000 -0.00000 -0.00000 -3.13671 D84 0.01639 -0.00000 0.00000 -0.00000 -0.00000 0.01638 D85 0.00584 0.00000 0.00000 -0.00000 -0.00000 0.00584 D86 -3.12425 -0.00000 0.00000 -0.00000 -0.00000 -3.12425 D87 3.13705 -0.00000 0.00000 0.00000 0.00000 3.13705 D88 -0.00391 -0.00000 0.00000 0.00000 0.00000 -0.00391 D89 -0.00548 0.00000 0.00000 0.00000 0.00000 -0.00548 D90 3.13675 -0.00000 0.00000 0.00000 0.00000 3.13675 D91 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D92 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D93 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D94 -0.00935 0.00000 0.00000 0.00000 0.00000 -0.00935 D95 -0.00224 0.00000 0.00000 0.00000 0.00000 -0.00224 D96 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D97 3.13542 0.00000 0.00000 0.00000 0.00000 3.13542 D98 -0.00414 0.00000 0.00000 0.00000 0.00000 -0.00414 D99 0.00260 0.00000 0.00000 -0.00000 -0.00000 0.00260 D100 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D101 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D102 -0.00034 0.00000 0.00000 -0.00000 -0.00000 -0.00034 D103 0.00131 -0.00000 0.00000 -0.00000 -0.00000 0.00131 D104 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D105 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D106 0.00156 0.00000 0.00000 -0.00000 -0.00000 0.00156 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.325743D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.208056 5.309851 7.774259 2 9 0 -0.100085 7.436033 1.226495 3 9 0 2.961878 10.161400 4.845381 4 8 0 2.660675 5.909025 5.050527 5 1 0 1.706650 5.742392 5.046682 6 7 0 4.935981 6.140570 1.563491 7 7 0 4.867220 8.182336 2.562309 8 7 0 4.705170 7.188496 3.481839 9 7 0 1.855296 7.698319 8.789253 10 7 0 -0.101736 9.184268 16.008913 11 6 0 5.005094 7.499266 1.436902 12 6 0 4.737769 5.983903 2.859619 13 6 0 4.390211 7.502696 4.856104 14 6 0 2.875437 7.313026 5.158177 15 6 0 2.032339 8.105172 4.090308 16 6 0 1.286022 7.410450 3.131011 17 6 0 0.620516 8.120951 2.137580 18 6 0 0.623469 9.522930 2.108545 19 6 0 1.399189 10.161451 3.045940 20 6 0 2.110462 9.498370 4.003141 21 6 0 2.509544 7.828007 6.496563 22 6 0 2.180750 7.102600 7.632510 23 6 0 1.777701 5.474000 9.422029 24 6 0 1.639464 6.815316 9.787994 25 6 0 1.272056 7.303366 11.130909 26 6 0 1.173652 6.436037 12.231805 27 6 0 0.820690 6.915167 13.486314 28 6 0 0.559472 8.283928 13.665314 29 6 0 0.660233 9.160177 12.571533 30 6 0 1.013401 8.671803 11.320862 31 6 0 0.194718 8.781866 14.958466 32 1 0 5.166944 7.996434 0.490774 33 1 0 4.606451 5.053359 3.391155 34 1 0 1.267929 6.329254 3.092591 35 1 0 -0.022841 10.040724 1.403445 36 1 0 2.495691 8.903834 6.621719 37 1 0 1.632249 4.600540 10.041297 38 1 0 1.383063 5.377634 12.119427 39 1 0 0.748635 6.239499 14.331487 40 1 0 0.460047 10.217004 12.710470 41 1 0 1.093581 9.341876 10.473149 42 1 0 4.672465 8.538820 5.029106 43 1 0 4.949493 6.843850 5.525600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.260949 0.000000 3 F 5.717001 5.468051 0.000000 4 O 2.825348 4.957496 4.267962 0.000000 5 H 2.806809 4.552641 4.598234 0.968476 0.000000 6 N 6.834129 5.210925 5.552924 4.170138 4.766523 7 N 6.518186 5.197642 3.572037 4.028400 4.702621 8 N 5.309402 5.313974 3.706275 2.877114 3.678461 9 N 2.619051 7.815857 4.779688 4.222355 4.225468 10 N 9.389131 14.885436 11.617442 11.766238 11.631306 11 C 7.264920 5.109904 4.783244 4.591672 5.195850 12 C 5.568436 5.308541 4.954647 3.019934 3.745565 13 C 4.252764 5.774189 3.018105 2.359848 3.215042 14 C 3.361844 4.932239 2.866802 1.424405 1.960966 15 C 4.627763 3.632685 2.379549 2.477879 2.569719 16 C 5.179037 2.355658 3.649012 2.797944 2.574712 17 C 6.495747 1.348500 4.120389 4.188093 3.911535 18 C 7.236108 2.378378 3.655964 5.085840 4.909012 19 C 6.822704 3.603624 2.383272 4.867529 4.860616 20 C 5.636893 4.104816 1.368900 3.779306 3.919110 21 C 2.839809 5.893846 2.894086 2.407561 2.663942 22 C 1.798552 6.808113 4.211235 2.884715 2.959973 23 C 1.710934 8.633796 6.657304 4.480951 4.384147 24 C 2.577760 8.758458 6.113467 4.930297 4.861658 25 C 4.014636 9.999890 7.108566 6.390892 6.296295 26 C 4.712536 11.123814 8.463766 7.352532 7.238178 27 C 6.093389 12.305376 9.475675 8.692546 8.566662 28 C 6.802021 12.485117 9.332077 9.179857 9.058490 29 C 6.343075 11.500463 8.123634 8.434292 8.330644 30 C 5.030737 10.230505 6.924400 7.047238 6.958979 31 C 8.229292 13.800913 10.575196 10.606668 10.477013 32 H 8.307942 5.347609 5.339663 5.606247 6.149036 33 H 5.002968 5.702137 5.559810 2.696614 3.409455 34 H 4.882728 2.564905 4.541705 2.439231 2.086948 35 H 8.242896 2.611837 4.557415 6.129714 5.894062 36 H 3.785207 6.164490 2.225799 3.385962 3.619122 37 H 2.444205 9.420283 7.725842 5.260949 5.124016 38 H 4.423312 11.184485 8.848097 7.203056 7.089533 39 H 6.781695 13.186843 10.500760 9.481631 9.347326 40 H 7.176480 11.829168 8.253597 9.059590 8.961574 41 H 4.978282 9.516180 5.986144 6.606442 6.540542 42 H 4.902593 6.201066 2.364875 3.311129 4.076319 43 H 3.863301 6.658170 3.926761 2.517594 3.458122 6 7 8 9 10 6 N 0.000000 7 N 2.274021 0.000000 8 N 2.198064 1.363640 0.000000 9 N 8.008048 6.934031 6.045688 0.000000 10 N 15.598491 14.370301 13.565288 7.626370 0.000000 11 C 1.366330 1.323682 2.090048 8.001120 15.532626 12 C 1.320523 2.222219 1.356195 6.812373 14.372442 13 C 3.604796 2.439456 1.444480 4.683345 12.140446 14 C 4.306073 3.385474 2.484660 3.791286 11.406296 15 C 4.321528 3.221380 2.890425 4.719847 12.156145 16 C 4.170361 3.707318 3.444258 5.694089 13.073357 17 C 4.782752 4.268332 4.400103 6.778500 13.930764 18 C 5.507739 4.473535 4.898550 7.034093 13.923392 19 C 5.556440 4.022193 4.467435 6.265836 13.086113 20 C 5.020983 3.377522 3.512802 5.119782 12.211923 21 C 5.750673 4.600276 3.783954 2.387737 9.957060 22 C 6.734225 5.838654 4.858820 1.341214 8.927890 23 C 8.495627 7.995997 6.840718 2.313875 7.790084 24 C 8.886211 8.031044 7.021780 1.350467 6.880665 25 C 10.310768 9.333740 8.384971 2.445304 5.405554 26 C 11.316154 10.497197 9.465712 3.729498 4.842101 27 C 12.636824 11.718106 10.735613 4.872998 3.516134 28 C 13.046146 11.909817 11.049431 5.079180 2.596202 29 C 12.189218 10.901352 10.142562 4.227393 3.520903 30 C 10.816657 9.581428 8.790884 2.839983 4.846026 31 C 14.452729 13.261086 12.433662 6.480029 1.163294 32 H 2.155990 2.101345 3.132486 8.939834 16.431147 33 H 2.151970 3.247381 2.139341 6.610910 14.086847 34 H 3.978486 4.082892 3.564329 5.888234 13.298814 35 H 6.310841 5.358103 5.899916 7.972730 14.630770 36 H 6.259098 4.756419 4.205119 2.561557 9.743956 37 H 9.228193 8.901099 7.691999 3.348671 7.722027 38 H 11.163919 10.551976 9.429928 4.086397 5.641205 39 H 13.437462 12.619465 11.587477 5.836884 3.494074 40 H 12.684890 11.249365 10.600026 4.864816 3.501696 41 H 10.217358 8.841169 8.158372 2.473256 5.665537 42 H 4.222740 2.500020 2.053893 4.773006 11.990236 43 H 4.024065 3.252600 2.086968 4.577729 11.869807 11 12 13 14 15 11 C 0.000000 12 C 2.095689 0.000000 13 C 3.474052 2.532485 0.000000 14 C 4.291621 3.243180 1.556202 0.000000 15 C 4.030504 3.651538 2.551271 1.574374 0.000000 16 C 4.087712 3.744763 3.552527 2.577816 1.399956 17 C 4.483522 4.694688 4.688627 3.855052 2.409698 18 C 4.872879 5.478712 5.081217 4.388085 2.814664 19 C 4.762224 5.350957 4.392253 3.841143 2.391625 20 C 4.354411 4.534519 3.147621 2.587475 1.398107 21 C 5.651196 4.646834 2.516712 1.479987 2.468726 22 C 6.820544 5.529043 3.570745 2.578602 3.684341 23 C 8.847600 7.217148 5.638128 4.771527 5.951063 24 C 9.029728 7.634993 5.688817 4.817732 5.855058 25 C 10.389790 9.064568 7.009694 6.184210 7.126780 26 C 11.503927 10.037191 8.116956 7.328123 8.355077 27 C 12.768662 11.363863 9.357734 8.587091 9.548252 28 C 13.035080 11.811491 9.637794 8.870046 9.689274 29 C 12.067164 11.001649 8.728564 7.954681 8.656032 30 C 10.723858 9.627479 7.386661 6.579677 7.323948 31 C 14.408937 13.223086 11.013453 10.265934 11.043170 32 H 1.080985 3.137817 4.461300 5.244302 4.774329 33 H 3.156024 1.079670 2.862183 3.350354 4.053200 34 H 4.251663 3.494758 3.773008 2.796164 2.175694 35 H 5.633849 6.421966 6.151216 5.471596 3.897352 36 H 5.928933 5.263678 2.944450 2.194728 2.694550 37 H 9.685779 7.945719 6.550962 5.722583 6.917860 38 H 11.477664 9.867404 8.143383 7.377799 8.504573 39 H 13.637257 12.148344 10.229351 9.477624 10.488583 40 H 12.455396 11.543713 9.192645 8.444189 9.013275 41 H 10.017430 9.084158 6.767684 5.961558 6.568969 42 H 3.754363 3.352393 1.087726 2.179114 2.835429 43 H 4.141270 2.809233 1.093206 2.157970 3.487232 16 17 18 19 20 16 C 0.000000 17 C 1.390905 0.000000 18 C 2.438644 1.402283 0.000000 19 C 2.754642 2.365395 1.374103 0.000000 20 C 2.408261 2.756364 2.408577 1.364485 0.000000 21 C 3.605316 4.759725 5.068012 4.310992 3.027629 22 C 4.599870 5.802209 6.228748 5.568126 4.349365 23 C 6.600644 7.836366 8.438787 7.922751 6.758005 24 C 6.692871 7.827629 8.205934 7.530581 6.394150 25 C 8.000627 9.053890 9.313978 8.576220 7.505069 26 C 9.153500 10.248818 10.597735 9.915124 8.829859 27 C 10.377578 11.414366 11.674457 10.948718 9.912972 28 C 10.595394 11.529048 11.623172 10.816715 9.860935 29 C 9.621674 10.485655 10.469339 9.606536 8.696832 30 C 8.290899 9.208175 9.259765 8.416783 7.445523 31 C 11.956605 12.844969 12.878411 12.052480 11.144622 32 H 4.730305 4.837095 5.058709 5.041047 4.892301 33 H 4.080294 5.183556 6.122605 6.041383 5.134454 34 H 1.082030 2.131049 3.403416 3.834728 3.403272 35 H 3.408217 2.153692 1.087655 2.175898 3.406397 36 H 3.984788 4.923078 4.925163 3.945899 2.712716 37 H 7.467766 8.711237 9.390214 8.939412 7.789530 38 H 9.215931 10.380007 10.861777 10.257355 9.131467 39 H 11.274333 12.338867 12.656891 11.965304 10.915565 40 H 10.016237 10.779851 10.625876 9.710212 8.891450 41 H 7.594368 8.437782 8.379760 7.478538 6.551301 42 H 4.042769 4.995381 5.088469 4.156948 2.921849 43 H 4.413175 5.643555 6.129292 5.455259 4.174262 21 22 23 24 25 21 C 0.000000 22 C 1.387334 0.000000 23 C 3.825610 2.452991 0.000000 24 C 3.551915 2.240900 1.397199 0.000000 25 C 4.825328 3.620060 2.553924 1.475332 0.000000 26 C 6.051048 4.755215 3.030714 2.516554 1.404960 27 C 7.248594 6.012646 4.417153 3.789186 2.429477 28 C 7.443227 6.357579 5.233091 4.284486 2.809357 29 C 6.488443 5.562333 4.975541 3.769000 2.428471 30 C 5.120967 4.174811 3.796796 2.487606 1.405561 31 C 8.824515 7.773924 6.640778 5.717376 4.242264 32 H 6.569600 7.792348 9.880129 10.013813 11.351783 33 H 4.662537 5.298349 6.674594 7.268222 8.722644 34 H 3.921083 4.694908 6.407270 6.723296 8.097127 35 H 6.103191 7.231156 9.401840 9.136037 10.187907 36 H 1.083171 2.089336 4.485644 3.888486 4.938783 37 H 4.873534 3.516165 1.080548 2.229226 2.936369 38 H 6.236175 4.872806 2.727816 2.751045 2.167472 39 H 8.185975 6.904505 5.074223 4.665670 3.413133 40 H 6.965657 6.200485 5.919978 4.637173 3.412280 41 H 4.484416 3.776973 4.066121 2.674123 2.149424 42 H 2.708673 3.879314 6.088559 5.900557 7.093739 43 H 2.804405 3.488833 5.207582 5.396768 6.719687 26 27 28 29 30 26 C 0.000000 27 C 1.388503 0.000000 28 C 2.418030 1.404914 0.000000 29 C 2.792840 2.429535 1.405106 0.000000 30 C 2.419534 2.795011 2.419287 1.388313 0.000000 31 C 3.727721 2.458381 1.432909 2.461152 3.730216 32 H 12.499321 13.745658 13.959941 12.946408 11.618901 33 H 9.583997 10.941231 11.505345 10.803608 9.427800 34 H 9.140323 10.419826 10.775209 9.911294 8.559017 35 H 11.475135 12.509051 12.400760 11.223553 10.064934 36 H 6.269838 7.340509 7.331129 6.231766 4.932846 37 H 2.894423 4.228979 5.277471 5.304451 4.312243 38 H 1.084757 2.132756 3.393319 3.877436 3.409677 39 H 2.151263 1.084452 2.158532 3.411101 3.879441 40 H 3.877379 3.410883 2.158332 1.084556 2.150548 41 H 3.397526 3.878473 3.405062 2.150354 1.083534 42 H 8.279025 9.433810 9.569000 8.565763 7.279604 43 H 7.706910 8.968002 9.359543 8.567864 7.240117 31 32 33 34 35 31 C 0.000000 32 H 15.318422 0.000000 33 H 12.929340 4.169898 0.000000 34 H 12.164130 4.975064 3.586471 0.000000 35 H 13.615088 5.652075 7.089086 4.277185 0.000000 36 H 8.649318 6.748885 5.451423 4.537687 5.904736 37 H 6.612755 10.734927 7.298994 7.169777 10.341538 38 H 4.589237 12.506056 9.310108 9.077588 11.770864 39 H 2.676482 14.634672 11.661069 11.251244 13.497360 40 H 2.680207 13.281821 11.432652 10.405328 11.318704 41 H 4.608648 10.865096 8.993680 7.973639 9.164841 42 H 10.895021 4.597298 3.851711 4.497014 6.119397 43 H 10.739774 5.169643 2.807026 4.442776 7.206682 36 37 38 39 40 36 H 0.000000 37 H 5.563936 0.000000 38 H 6.625467 2.232620 0.000000 39 H 8.342146 4.676824 2.457340 0.000000 40 H 6.552949 6.327970 4.961934 4.304826 0.000000 41 H 4.122051 4.791339 4.302237 4.962913 2.484516 42 H 2.721763 7.062225 8.431246 10.354594 8.919872 43 H 3.386171 6.035567 7.638571 9.775280 9.118972 41 42 43 41 H 0.000000 42 H 6.564367 0.000000 43 H 6.751773 1.787785 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): 0.3319742 0.0572774 0.0543290 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 2799.1030130646 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2799.0546849918 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27449.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. SCF Done: E(RB3LYP) = -1754.77273048 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000274 0.000000031 0.000000025 2 9 0.000000009 -0.000000406 0.000000032 3 9 -0.000000272 0.000000092 -0.000000015 4 8 0.000000142 -0.000000049 0.000000058 5 1 0.000000301 -0.000000062 0.000000044 6 7 0.000000142 0.000000253 0.000000079 7 7 -0.000000068 0.000000212 0.000000031 8 7 0.000000001 0.000000319 -0.000000026 9 7 -0.000000018 -0.000000003 0.000000052 10 7 -0.000000151 -0.000000024 -0.000000011 11 6 -0.000000010 0.000000080 -0.000000063 12 6 0.000000217 0.000000133 -0.000000031 13 6 -0.000000029 0.000000198 -0.000000001 14 6 -0.000000063 0.000000084 -0.000000029 15 6 -0.000000067 -0.000000054 -0.000000068 16 6 0.000000013 -0.000000209 0.000000038 17 6 -0.000000079 -0.000000246 -0.000000010 18 6 -0.000000266 -0.000000387 -0.000000072 19 6 -0.000000312 -0.000000165 -0.000000021 20 6 -0.000000279 -0.000000201 -0.000000135 21 6 0.000000009 -0.000000012 0.000000012 22 6 0.000000064 0.000000001 -0.000000013 23 6 0.000000254 -0.000000007 0.000000047 24 6 0.000000094 0.000000089 0.000000067 25 6 0.000000057 0.000000001 -0.000000016 26 6 0.000000156 0.000000019 0.000000008 27 6 0.000000108 0.000000004 0.000000036 28 6 -0.000000051 -0.000000010 -0.000000009 29 6 -0.000000167 -0.000000032 -0.000000065 30 6 -0.000000114 -0.000000022 -0.000000017 31 6 -0.000000131 -0.000000042 -0.000000038 32 1 -0.000000075 0.000000197 0.000000014 33 1 0.000000270 0.000000216 0.000000043 34 1 0.000000147 -0.000000170 0.000000022 35 1 -0.000000292 -0.000000401 -0.000000048 36 1 -0.000000156 0.000000047 -0.000000023 37 1 0.000000369 0.000000011 0.000000079 38 1 0.000000289 0.000000042 0.000000072 39 1 0.000000195 0.000000018 0.000000043 40 1 -0.000000294 -0.000000058 -0.000000061 41 1 -0.000000202 -0.000000041 -0.000000036 42 1 -0.000000118 0.000000257 -0.000000019 43 1 0.000000103 0.000000297 0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000406 RMS 0.000000146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000021 Search for a local minimum. Step number 36 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 36 DE= 1.41D-11 DEPred=-1.33D-12 R=-1.06D+01 Trust test=-1.06D+01 RLast= 2.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 0 1 -1 -1 0 0 Eigenvalues --- 0.00107 0.00315 0.00529 0.00618 0.00704 Eigenvalues --- 0.01042 0.01294 0.01463 0.01493 0.01730 Eigenvalues --- 0.01770 0.01830 0.01939 0.01974 0.02011 Eigenvalues --- 0.02016 0.02023 0.02083 0.02092 0.02129 Eigenvalues --- 0.02133 0.02151 0.02162 0.02171 0.02189 Eigenvalues --- 0.02270 0.02305 0.02346 0.02401 0.02522 Eigenvalues --- 0.02850 0.03725 0.04284 0.05047 0.05261 Eigenvalues --- 0.05539 0.05698 0.07035 0.07239 0.07621 Eigenvalues --- 0.07823 0.08238 0.09401 0.12818 0.14639 Eigenvalues --- 0.15083 0.15407 0.15847 0.15991 0.16001 Eigenvalues --- 0.16005 0.16010 0.16039 0.16103 0.16415 Eigenvalues --- 0.17335 0.18108 0.20193 0.22036 0.22649 Eigenvalues --- 0.22971 0.23465 0.23786 0.23859 0.23992 Eigenvalues --- 0.24077 0.24553 0.24851 0.24885 0.24991 Eigenvalues --- 0.25047 0.25357 0.25713 0.25863 0.26123 Eigenvalues --- 0.26335 0.29300 0.31092 0.31975 0.33810 Eigenvalues --- 0.34410 0.34990 0.35117 0.35283 0.35386 Eigenvalues --- 0.35400 0.35474 0.35511 0.35577 0.35853 Eigenvalues --- 0.35900 0.36145 0.36830 0.38268 0.39591 Eigenvalues --- 0.40532 0.40854 0.41281 0.41593 0.42062 Eigenvalues --- 0.43472 0.44329 0.44655 0.44816 0.44924 Eigenvalues --- 0.45489 0.46161 0.46289 0.46630 0.47763 Eigenvalues --- 0.49806 0.50687 0.51156 0.51998 0.52869 Eigenvalues --- 0.53155 0.53869 0.53979 0.55530 0.56597 Eigenvalues --- 0.62021 0.67665 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-5.64963062D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.07183894D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001781 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 3.39877 -0.00000 0.00000 -0.00000 -0.00000 3.39877 R2 3.23320 0.00000 0.00000 0.00000 0.00000 3.23320 R3 2.54830 -0.00000 0.00000 -0.00000 -0.00000 2.54830 R4 2.58685 0.00000 0.00000 0.00000 0.00000 2.58685 R5 1.83015 -0.00000 0.00000 -0.00000 -0.00000 1.83015 R6 2.69173 0.00000 0.00000 0.00000 0.00000 2.69173 R7 2.58199 -0.00000 0.00000 -0.00000 -0.00000 2.58199 R8 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R9 2.57691 -0.00000 0.00000 -0.00000 -0.00000 2.57691 R10 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R11 2.56284 0.00000 0.00000 0.00000 0.00000 2.56284 R12 2.72967 0.00000 0.00000 0.00000 0.00000 2.72967 R13 2.53453 0.00000 0.00000 0.00000 0.00000 2.53453 R14 2.55201 -0.00000 0.00000 -0.00000 -0.00000 2.55201 R15 2.19831 0.00000 0.00000 0.00000 0.00000 2.19831 R16 2.04277 -0.00000 0.00000 -0.00000 -0.00000 2.04277 R17 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 R18 2.94079 -0.00000 0.00000 0.00000 0.00000 2.94079 R19 2.05550 0.00000 0.00000 0.00000 0.00000 2.05550 R20 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R21 2.97514 0.00000 0.00000 -0.00000 -0.00000 2.97514 R22 2.79677 0.00000 0.00000 0.00000 0.00000 2.79677 R23 2.64553 -0.00000 0.00000 -0.00000 -0.00000 2.64553 R24 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R25 2.62843 -0.00000 0.00000 0.00000 0.00000 2.62843 R26 2.04474 -0.00000 0.00000 -0.00000 -0.00000 2.04474 R27 2.64993 -0.00000 0.00000 -0.00000 -0.00000 2.64993 R28 2.59668 0.00000 0.00000 0.00000 0.00000 2.59668 R29 2.05537 -0.00000 0.00000 -0.00000 -0.00000 2.05537 R30 2.57850 -0.00000 0.00000 -0.00000 -0.00000 2.57850 R31 2.62168 -0.00000 0.00000 -0.00000 -0.00000 2.62168 R32 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R33 2.64032 0.00000 0.00000 0.00000 0.00000 2.64032 R34 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R35 2.78797 -0.00000 0.00000 -0.00000 -0.00000 2.78797 R36 2.65499 -0.00000 0.00000 -0.00000 -0.00000 2.65499 R37 2.65613 -0.00000 0.00000 -0.00000 -0.00000 2.65613 R38 2.62389 0.00000 0.00000 0.00000 0.00000 2.62389 R39 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R40 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R41 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R42 2.65526 0.00000 0.00000 0.00000 0.00000 2.65526 R43 2.70781 0.00000 0.00000 0.00000 0.00000 2.70781 R44 2.62353 -0.00000 0.00000 -0.00000 -0.00000 2.62353 R45 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R46 2.04758 -0.00000 0.00000 0.00000 0.00000 2.04758 A1 1.54725 -0.00000 0.00000 -0.00000 -0.00000 1.54725 A2 1.89486 -0.00000 0.00000 -0.00000 -0.00000 1.89485 A3 1.78903 0.00000 0.00000 0.00000 0.00000 1.78903 A4 1.78196 -0.00000 0.00000 -0.00000 -0.00000 1.78196 A5 1.91252 -0.00000 0.00000 0.00000 0.00000 1.91252 A6 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A7 2.25873 -0.00000 0.00000 -0.00000 -0.00000 2.25873 A8 1.96730 0.00000 0.00000 -0.00000 -0.00000 1.96730 A9 2.01431 0.00000 0.00000 0.00000 0.00000 2.01431 A10 2.14840 0.00000 0.00000 0.00000 0.00000 2.14840 A11 2.12046 -0.00000 0.00000 -0.00000 -0.00000 2.12046 A12 1.92682 0.00000 0.00000 -0.00000 -0.00000 1.92682 A13 2.21897 -0.00000 0.00000 0.00000 0.00000 2.21897 A14 2.13736 0.00000 0.00000 0.00000 0.00000 2.13736 A15 1.95024 -0.00000 0.00000 -0.00000 -0.00000 1.95024 A16 1.87752 0.00000 0.00000 0.00000 0.00000 1.87752 A17 1.91772 -0.00000 0.00000 0.00000 0.00000 1.91772 A18 1.91538 0.00000 0.00000 -0.00000 -0.00000 1.91538 A19 1.88142 0.00000 0.00000 0.00000 0.00000 1.88142 A20 1.92189 -0.00000 0.00000 -0.00000 -0.00000 1.92189 A21 1.82577 -0.00000 0.00000 -0.00000 -0.00000 1.82577 A22 1.94329 0.00000 0.00000 0.00000 0.00000 1.94329 A23 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A24 1.90527 -0.00000 0.00000 -0.00000 -0.00000 1.90527 A25 1.95387 -0.00000 0.00000 -0.00000 -0.00000 1.95387 A26 1.88170 0.00000 0.00000 0.00000 0.00000 1.88170 A27 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A28 2.11034 -0.00000 0.00000 0.00000 0.00000 2.11034 A29 2.07324 -0.00000 0.00000 -0.00000 -0.00000 2.07324 A30 2.08403 -0.00000 0.00000 -0.00000 -0.00000 2.08403 A31 2.12834 0.00000 0.00000 -0.00000 -0.00000 2.12834 A32 2.06811 -0.00000 0.00000 0.00000 0.00000 2.06811 A33 2.07007 -0.00000 0.00000 -0.00000 -0.00000 2.07007 A34 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 A35 2.12291 0.00000 0.00000 0.00000 0.00000 2.12291 A36 2.03941 -0.00000 0.00000 -0.00000 -0.00000 2.03941 A37 2.08074 0.00000 0.00000 0.00000 0.00000 2.08074 A38 2.16094 -0.00000 0.00000 -0.00000 -0.00000 2.16094 A39 2.14960 -0.00000 0.00000 -0.00000 -0.00000 2.14960 A40 2.07036 0.00000 0.00000 0.00000 0.00000 2.07036 A41 2.11819 -0.00000 0.00000 -0.00000 -0.00000 2.11819 A42 2.09308 0.00000 0.00000 0.00000 0.00000 2.09308 A43 2.23586 -0.00000 0.00000 -0.00000 -0.00000 2.23586 A44 2.04121 0.00000 0.00000 0.00000 0.00000 2.04121 A45 2.00611 -0.00000 0.00000 0.00000 0.00000 2.00611 A46 1.95891 0.00000 0.00000 0.00000 0.00000 1.95891 A47 2.19214 -0.00000 0.00000 -0.00000 -0.00000 2.19214 A48 2.13110 0.00000 0.00000 -0.00000 -0.00000 2.13110 A49 1.94900 0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.10395 -0.00000 0.00000 0.00000 0.00000 2.10395 A51 2.23013 -0.00000 0.00000 -0.00000 -0.00000 2.23013 A52 2.00223 -0.00000 0.00000 0.00000 0.00000 2.00223 A53 2.09056 0.00000 0.00000 0.00000 0.00000 2.09056 A54 2.19030 0.00000 0.00000 -0.00000 -0.00000 2.19030 A55 2.12524 0.00000 0.00000 -0.00000 -0.00000 2.12524 A56 2.08393 -0.00000 0.00000 0.00000 0.00000 2.08393 A57 2.07401 0.00000 0.00000 0.00000 0.00000 2.07401 A58 2.10917 0.00000 0.00000 -0.00000 -0.00000 2.10917 A59 2.10324 0.00000 0.00000 -0.00000 -0.00000 2.10324 A60 2.07072 -0.00000 0.00000 0.00000 0.00000 2.07072 A61 2.09274 -0.00000 0.00000 -0.00000 -0.00000 2.09274 A62 2.10138 -0.00000 0.00000 0.00000 0.00000 2.10138 A63 2.08905 0.00000 0.00000 0.00000 0.00000 2.08905 A64 2.08870 -0.00000 0.00000 0.00000 0.00000 2.08870 A65 2.09540 -0.00000 0.00000 -0.00000 -0.00000 2.09540 A66 2.09908 0.00000 0.00000 -0.00000 -0.00000 2.09908 A67 2.09454 0.00000 0.00000 -0.00000 -0.00000 2.09454 A68 2.08831 -0.00000 0.00000 -0.00000 -0.00000 2.08831 A69 2.10034 -0.00000 0.00000 0.00000 0.00000 2.10034 A70 2.10719 0.00000 0.00000 -0.00000 -0.00000 2.10719 A71 2.07457 -0.00000 0.00000 0.00000 0.00000 2.07457 A72 2.10142 -0.00000 0.00000 0.00000 0.00000 2.10142 A73 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 A74 3.14108 0.00000 0.00000 0.00000 0.00000 3.14108 D1 -0.00486 -0.00000 0.00000 -0.00000 -0.00000 -0.00486 D2 3.08840 -0.00000 0.00000 -0.00000 -0.00000 3.08840 D3 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00283 D4 3.12390 0.00000 0.00000 -0.00000 -0.00000 3.12390 D5 -2.94009 -0.00000 0.00000 -0.00000 -0.00000 -2.94009 D6 -0.88446 -0.00000 0.00000 -0.00000 -0.00000 -0.88446 D7 1.22355 0.00000 0.00000 0.00000 0.00000 1.22355 D8 0.00322 -0.00000 0.00000 0.00000 0.00000 0.00322 D9 3.13833 -0.00000 0.00000 -0.00000 -0.00000 3.13833 D10 -0.01178 0.00000 0.00000 0.00000 0.00000 -0.01178 D11 3.12098 -0.00000 0.00000 -0.00000 -0.00000 3.12098 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03791 0.00000 0.00000 -0.00000 -0.00000 -3.03791 D14 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D15 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D16 0.01670 -0.00000 0.00000 -0.00000 -0.00000 0.01670 D17 -3.11655 0.00000 0.00000 0.00000 0.00000 -3.11655 D18 3.02776 0.00000 0.00000 0.00000 0.00000 3.02776 D19 -0.10549 0.00000 0.00000 0.00000 0.00000 -0.10549 D20 1.75555 0.00000 0.00000 0.00000 0.00000 1.75555 D21 -0.34785 0.00000 0.00000 0.00000 0.00000 -0.34784 D22 -2.44007 0.00000 0.00000 0.00000 0.00000 -2.44007 D23 -1.24308 0.00000 0.00000 0.00000 0.00000 -1.24308 D24 2.93671 0.00000 0.00000 0.00000 0.00000 2.93671 D25 0.84448 0.00000 0.00000 0.00000 0.00000 0.84448 D26 0.01152 0.00000 0.00000 0.00000 0.00000 0.01152 D27 -3.08368 0.00000 0.00000 0.00000 0.00000 -3.08368 D28 -0.01410 -0.00000 0.00000 -0.00000 -0.00000 -0.01410 D29 3.14089 -0.00000 0.00000 0.00000 0.00000 3.14089 D30 1.17463 -0.00000 0.00000 -0.00000 -0.00000 1.17462 D31 -0.90683 -0.00000 0.00000 -0.00000 -0.00000 -0.90683 D32 -2.98882 -0.00000 0.00000 -0.00000 -0.00000 -2.98882 D33 -3.02742 0.00000 0.00000 -0.00000 -0.00000 -3.02742 D34 1.17431 0.00000 0.00000 -0.00000 -0.00000 1.17431 D35 -0.90768 -0.00000 0.00000 -0.00000 -0.00000 -0.90768 D36 -0.93420 0.00000 0.00000 -0.00000 -0.00000 -0.93420 D37 -3.01565 0.00000 0.00000 -0.00000 -0.00000 -3.01565 D38 1.18554 -0.00000 0.00000 -0.00000 -0.00000 1.18554 D39 -0.08401 0.00000 0.00000 -0.00000 -0.00000 -0.08401 D40 -3.12214 0.00000 0.00000 -0.00000 -0.00000 -3.12214 D41 1.92296 -0.00000 0.00000 -0.00000 -0.00000 1.92296 D42 -1.11517 -0.00000 0.00000 -0.00000 -0.00000 -1.11517 D43 -2.23401 -0.00000 0.00000 -0.00000 -0.00000 -2.23402 D44 1.01104 -0.00000 0.00000 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-3.11932 D63 -3.11872 -0.00000 0.00000 -0.00000 -0.00000 -3.11872 D64 0.08969 -0.00000 0.00000 -0.00000 -0.00000 0.08969 D65 0.08538 -0.00000 0.00000 -0.00000 -0.00000 0.08537 D66 -2.98940 -0.00000 0.00000 -0.00000 -0.00000 -2.98940 D67 -0.03794 0.00000 0.00000 0.00000 0.00000 -0.03793 D68 3.03346 0.00000 0.00000 0.00000 0.00000 3.03346 D69 3.04134 0.00000 0.00000 0.00000 0.00000 3.04134 D70 -0.03953 -0.00000 0.00000 -0.00000 -0.00000 -0.03953 D71 0.06263 0.00000 0.00000 -0.00000 -0.00000 0.06263 D72 -3.13177 -0.00000 0.00000 -0.00000 -0.00000 -3.13178 D73 -3.07481 0.00000 0.00000 0.00000 0.00000 -3.07481 D74 0.01397 -0.00000 0.00000 -0.00000 -0.00000 0.01397 D75 0.01017 -0.00000 0.00000 0.00000 0.00000 0.01017 D76 3.13749 0.00000 0.00000 -0.00000 -0.00000 3.13749 D77 -3.11523 -0.00000 0.00000 0.00000 0.00000 -3.11523 D78 0.01209 0.00000 0.00000 0.00000 0.00000 0.01209 D79 -3.02436 0.00000 0.00000 0.00002 0.00002 -3.02434 D80 0.11627 0.00000 0.00000 0.00002 0.00002 0.11629 D81 0.13217 0.00000 0.00000 0.00003 0.00003 0.13220 D82 -3.01038 0.00000 0.00000 0.00003 0.00003 -3.01036 D83 -3.13671 -0.00000 0.00000 0.00000 0.00000 -3.13671 D84 0.01638 0.00000 0.00000 0.00000 0.00000 0.01639 D85 0.00584 -0.00000 0.00000 0.00000 0.00000 0.00584 D86 -3.12425 0.00000 0.00000 0.00000 0.00000 -3.12425 D87 3.13705 -0.00000 0.00000 -0.00000 -0.00000 3.13705 D88 -0.00391 0.00000 0.00000 -0.00000 -0.00000 -0.00391 D89 -0.00548 -0.00000 0.00000 -0.00000 -0.00000 -0.00548 D90 3.13675 0.00000 0.00000 -0.00000 -0.00000 3.13675 D91 -0.00202 0.00000 0.00000 -0.00000 -0.00000 -0.00202 D92 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D93 3.12828 -0.00000 0.00000 -0.00000 -0.00000 3.12828 D94 -0.00935 -0.00000 0.00000 -0.00000 -0.00000 -0.00935 D95 -0.00224 -0.00000 0.00000 -0.00000 -0.00000 -0.00224 D96 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D97 3.13542 -0.00000 0.00000 -0.00000 -0.00000 3.13542 D98 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00414 D99 0.00260 -0.00000 0.00000 0.00000 0.00000 0.00260 D100 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D101 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D102 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 D103 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 D104 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D105 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D106 0.00156 -0.00000 0.00000 0.00000 0.00000 0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.401889D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.208046 5.309852 7.774257 2 9 0 -0.100076 7.436046 1.226483 3 9 0 2.961880 10.161402 4.845383 4 8 0 2.660663 5.909027 5.050525 5 1 0 1.706637 5.742397 5.046678 6 7 0 4.935980 6.140561 1.563497 7 7 0 4.867227 8.182327 2.562314 8 7 0 4.705167 7.188490 3.481844 9 7 0 1.855292 7.698320 8.789253 10 7 0 -0.101730 9.184263 16.008918 11 6 0 5.005102 7.499256 1.436908 12 6 0 4.737763 5.983896 2.859625 13 6 0 4.390205 7.502692 4.856107 14 6 0 2.875430 7.313027 5.158176 15 6 0 2.032338 8.105176 4.090305 16 6 0 1.286023 7.410457 3.131004 17 6 0 0.620522 8.120960 2.137571 18 6 0 0.623481 9.522940 2.108537 19 6 0 1.399198 10.161458 3.045935 20 6 0 2.110466 9.498374 4.003138 21 6 0 2.509536 7.828008 6.496562 22 6 0 2.180742 7.102602 7.632508 23 6 0 1.777696 5.474001 9.422028 24 6 0 1.639462 6.815317 9.787994 25 6 0 1.272057 7.303367 11.130910 26 6 0 1.173684 6.436041 12.231811 27 6 0 0.820723 6.915169 13.486321 28 6 0 0.559476 8.283926 13.665317 29 6 0 0.660206 9.160171 12.571530 30 6 0 1.013373 8.671798 11.320859 31 6 0 0.194723 8.781862 14.958470 32 1 0 5.166959 7.996422 0.490780 33 1 0 4.606436 5.053352 3.391160 34 1 0 1.267927 6.329261 3.092584 35 1 0 -0.022824 10.040736 1.403434 36 1 0 2.495685 8.903835 6.621719 37 1 0 1.632241 4.600541 10.041296 38 1 0 1.383120 5.377643 12.119437 39 1 0 0.748692 6.239504 14.331499 40 1 0 0.459998 10.216994 12.710463 41 1 0 1.093530 9.341869 10.473141 42 1 0 4.672462 8.538815 5.029109 43 1 0 4.949483 6.843844 5.525606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.260955 0.000000 3 F 5.717001 5.468051 0.000000 4 O 2.825347 4.957496 4.267962 0.000000 5 H 2.806812 4.552642 4.598234 0.968476 0.000000 6 N 6.834123 5.210924 5.552928 4.170137 4.766523 7 N 6.518183 5.197642 3.572043 4.028401 4.702622 8 N 5.309397 5.313972 3.706278 2.877114 3.678460 9 N 2.619051 7.815865 4.779688 4.222354 4.225470 10 N 9.389130 14.885451 11.617444 11.766238 11.631308 11 C 7.264916 5.109904 4.783250 4.591673 5.195851 12 C 5.568430 5.308538 4.954650 3.019933 3.745564 13 C 4.252759 5.774188 3.018107 2.359848 3.215042 14 C 3.361843 4.932239 2.866802 1.424405 1.960966 15 C 4.627766 3.632685 2.379549 2.477879 2.569719 16 C 5.179041 2.355658 3.649012 2.797944 2.574713 17 C 6.495752 1.348500 4.120389 4.188093 3.911536 18 C 7.236113 2.378378 3.655964 5.085840 4.909012 19 C 6.822708 3.603624 2.383272 4.867529 4.860616 20 C 5.636894 4.104816 1.368900 3.779306 3.919109 21 C 2.839808 5.893848 2.894085 2.407561 2.663942 22 C 1.798552 6.808119 4.211235 2.884715 2.959975 23 C 1.710934 8.633806 6.657303 4.480950 4.384150 24 C 2.577760 8.758468 6.113466 4.930296 4.861661 25 C 4.014635 9.999902 7.108566 6.390891 6.296298 26 C 4.712536 11.123836 8.463762 7.352531 7.238185 27 C 6.093388 12.305398 9.475673 8.692546 8.566669 28 C 6.802020 12.485131 9.332078 9.179856 9.058492 29 C 6.343075 11.500467 8.123639 8.434292 8.330642 30 C 5.030736 10.230507 6.924405 7.047237 6.958976 31 C 8.229291 13.800927 10.575197 10.606668 10.477015 32 H 8.307939 5.347611 5.339670 5.606248 6.149037 33 H 5.002960 5.702133 5.559811 2.696610 3.409451 34 H 4.882734 2.564905 4.541705 2.439231 2.086950 35 H 8.242902 2.611837 4.557415 6.129714 5.894063 36 H 3.785207 6.164491 2.225798 3.385962 3.619121 37 H 2.444205 9.420294 7.725841 5.260949 5.124020 38 H 4.423312 11.184513 8.848090 7.203055 7.089544 39 H 6.781695 13.186871 10.500755 9.481630 9.347335 40 H 7.176479 11.829166 8.253605 9.059589 8.961570 41 H 4.978281 9.516173 5.986152 6.606442 6.540535 42 H 4.902589 6.201063 2.364875 3.311129 4.076319 43 H 3.863294 6.658169 3.926762 2.517595 3.458122 6 7 8 9 10 6 N 0.000000 7 N 2.274021 0.000000 8 N 2.198064 1.363640 0.000000 9 N 8.008046 6.934031 6.045685 0.000000 10 N 15.598488 14.370302 13.565285 7.626370 0.000000 11 C 1.366329 1.323682 2.090048 8.001120 15.532626 12 C 1.320523 2.222219 1.356195 6.812370 14.372437 13 C 3.604796 2.439456 1.444481 4.683342 12.140442 14 C 4.306073 3.385475 2.484660 3.791286 11.406296 15 C 4.321528 3.221382 2.890424 4.719851 12.156151 16 C 4.170360 3.707319 3.444257 5.694095 13.073366 17 C 4.782752 4.268334 4.400102 6.778507 13.930776 18 C 5.507741 4.473537 4.898550 7.034100 13.923405 19 C 5.556443 4.022197 4.467436 6.265842 13.086123 20 C 5.020985 3.377527 3.512804 5.119786 12.211930 21 C 5.750673 4.600278 3.783953 2.387737 9.957060 22 C 6.734223 5.838654 4.858818 1.341215 8.927890 23 C 8.495621 7.995994 6.840712 2.313875 7.790083 24 C 8.886207 8.031042 7.021775 1.350466 6.880665 25 C 10.310764 9.333738 8.384966 2.445304 5.405554 26 C 11.316144 10.497188 9.465700 3.729496 4.842101 27 C 12.636815 11.718098 10.735603 4.872998 3.516134 28 C 13.046143 11.909816 11.049428 5.079180 2.596202 29 C 12.189220 10.901358 10.142565 4.227394 3.520903 30 C 10.816659 9.581434 8.790887 2.839985 4.846026 31 C 14.452726 13.261086 12.433659 6.480030 1.163294 32 H 2.155990 2.101345 3.132486 8.939835 16.431148 33 H 2.151970 3.247381 2.139341 6.610904 14.086840 34 H 3.978483 4.082891 3.564326 5.888239 13.298823 35 H 6.310842 5.358104 5.899915 7.972738 14.630787 36 H 6.259100 4.756422 4.205120 2.561557 9.743958 37 H 9.228187 8.901096 7.691993 3.348671 7.722025 38 H 11.163903 10.551960 9.429909 4.086394 5.641205 39 H 13.437449 12.619454 11.587462 5.836882 3.494074 40 H 12.684896 11.249377 10.600034 4.864818 3.501696 41 H 10.217365 8.841183 8.158382 2.473260 5.665537 42 H 4.222740 2.500019 2.053893 4.773003 11.990234 43 H 4.024065 3.252600 2.086968 4.577722 11.869799 11 12 13 14 15 11 C 0.000000 12 C 2.095689 0.000000 13 C 3.474052 2.532485 0.000000 14 C 4.291623 3.243179 1.556202 0.000000 15 C 4.030506 3.651538 2.551270 1.574374 0.000000 16 C 4.087713 3.744761 3.552526 2.577816 1.399956 17 C 4.483523 4.694686 4.688625 3.855052 2.409698 18 C 4.872882 5.478712 5.081216 4.388085 2.814664 19 C 4.762229 5.350958 4.392253 3.841143 2.391625 20 C 4.354415 4.534520 3.147621 2.587475 1.398107 21 C 5.651197 4.646833 2.516712 1.479987 2.468727 22 C 6.820543 5.529039 3.570742 2.578602 3.684343 23 C 8.847596 7.217141 5.638122 4.771527 5.951067 24 C 9.029726 7.634987 5.688812 4.817732 5.855062 25 C 10.389788 9.064562 7.009688 6.184210 7.126784 26 C 11.503918 10.037179 8.116943 7.328121 8.355084 27 C 12.768655 11.363852 9.357723 8.587089 9.548259 28 C 13.035079 11.811486 9.637789 8.870047 9.689279 29 C 12.067169 11.001650 8.728567 7.954683 8.656035 30 C 10.723863 9.627480 7.386665 6.579679 7.323951 31 C 14.408937 13.223081 11.013449 10.265934 11.043176 32 H 1.080985 3.137817 4.461300 5.244304 4.774333 33 H 3.156024 1.079670 2.862183 3.350352 4.053198 34 H 4.251662 3.494755 3.773007 2.796164 2.175694 35 H 5.633851 6.421965 6.151215 5.471596 3.897353 36 H 5.928936 5.263678 2.944451 2.194728 2.694551 37 H 9.685775 7.945712 6.550956 5.722583 6.917864 38 H 11.477649 9.867385 8.143363 7.377795 8.504580 39 H 13.637246 12.148330 10.229335 9.477621 10.488591 40 H 12.455406 11.543718 9.192653 8.444192 9.013277 41 H 10.017441 9.084165 6.767696 5.961562 6.568970 42 H 3.754363 3.352393 1.087726 2.179114 2.835428 43 H 4.141270 2.809234 1.093206 2.157970 3.487232 16 17 18 19 20 16 C 0.000000 17 C 1.390905 0.000000 18 C 2.438644 1.402283 0.000000 19 C 2.754642 2.365395 1.374103 0.000000 20 C 2.408261 2.756364 2.408577 1.364485 0.000000 21 C 3.605318 4.759727 5.068014 4.310993 3.027630 22 C 4.599874 5.802213 6.228753 5.568130 4.349367 23 C 6.600650 7.836374 8.438795 7.922756 6.758009 24 C 6.692878 7.827638 8.205943 7.530587 6.394153 25 C 8.000635 9.053901 9.313988 8.576227 7.505073 26 C 9.153513 10.248835 10.597752 9.915135 8.829864 27 C 10.377591 11.414383 11.674474 10.948730 9.912978 28 C 10.595403 11.529059 11.623184 10.816724 9.860941 29 C 9.621678 10.485659 10.469345 9.606542 8.696837 30 C 8.290901 9.208178 9.259770 8.416787 7.445527 31 C 11.956614 12.844981 12.878424 12.052490 11.144629 32 H 4.730307 4.837097 5.058714 5.041053 4.892307 33 H 4.080290 5.183552 6.122603 6.041382 5.134453 34 H 1.082030 2.131049 3.403416 3.834728 3.403272 35 H 3.408217 2.153692 1.087655 2.175898 3.406397 36 H 3.984790 4.923079 4.925165 3.945900 2.712717 37 H 7.467773 8.711246 9.390222 8.939417 7.789533 38 H 9.215948 10.380029 10.861798 10.257367 9.131471 39 H 11.274349 12.338889 12.656912 11.965318 10.915571 40 H 10.016237 10.779851 10.625878 9.710216 8.891455 41 H 7.594365 8.437777 8.379757 7.478539 6.551304 42 H 4.042767 4.995379 5.088467 4.156947 2.921848 43 H 4.413175 5.643555 6.129291 5.455259 4.174261 21 22 23 24 25 21 C 0.000000 22 C 1.387334 0.000000 23 C 3.825610 2.452991 0.000000 24 C 3.551914 2.240900 1.397200 0.000000 25 C 4.825328 3.620060 2.553924 1.475332 0.000000 26 C 6.051046 4.755213 3.030714 2.516554 1.404960 27 C 7.248593 6.012645 4.417153 3.789186 2.429477 28 C 7.443228 6.357579 5.233090 4.284485 2.809356 29 C 6.488445 5.562334 4.975539 3.769000 2.428471 30 C 5.120969 4.174812 3.796795 2.487606 1.405561 31 C 8.824515 7.773924 6.640777 5.717376 4.242264 32 H 6.569602 7.792348 9.880127 10.013812 11.351782 33 H 4.662534 5.298344 6.674585 7.268214 8.722636 34 H 3.921085 4.694913 6.407277 6.723303 8.097135 35 H 6.103193 7.231162 9.401850 9.136047 10.187919 36 H 1.083171 2.089336 4.485644 3.888486 4.938783 37 H 4.873534 3.516165 1.080548 2.229226 2.936368 38 H 6.236171 4.872803 2.727818 2.751045 2.167471 39 H 8.185973 6.904504 5.074224 4.665669 3.413133 40 H 6.965661 6.200486 5.919976 4.637173 3.412280 41 H 4.484421 3.776976 4.066119 2.674123 2.149424 42 H 2.708673 3.879312 6.088554 5.900552 7.093734 43 H 2.804403 3.488828 5.207573 5.396759 6.719677 26 27 28 29 30 26 C 0.000000 27 C 1.388503 0.000000 28 C 2.418030 1.404914 0.000000 29 C 2.792840 2.429535 1.405106 0.000000 30 C 2.419534 2.795011 2.419287 1.388313 0.000000 31 C 3.727721 2.458381 1.432909 2.461152 3.730216 32 H 12.499314 13.745652 13.959942 12.946415 11.618907 33 H 9.583983 10.941218 11.505337 10.803605 9.427798 34 H 9.140337 10.419840 10.775217 9.911297 8.559018 35 H 11.475156 12.509072 12.400775 11.223560 10.064940 36 H 6.269835 7.340508 7.331130 6.231769 4.932850 37 H 2.894424 4.228979 5.277469 5.304448 4.312240 38 H 1.084757 2.132756 3.393319 3.877436 3.409677 39 H 2.151263 1.084452 2.158532 3.411101 3.879441 40 H 3.877379 3.410884 2.158332 1.084556 2.150548 41 H 3.397526 3.878473 3.405062 2.150354 1.083534 42 H 8.279011 9.433798 9.568997 8.565769 7.279610 43 H 7.706890 8.967984 9.359535 8.567865 7.240120 31 32 33 34 35 31 C 0.000000 32 H 15.318423 0.000000 33 H 12.929332 4.169898 0.000000 34 H 12.164139 4.975064 3.586466 0.000000 35 H 13.615105 5.652079 7.089083 4.277185 0.000000 36 H 8.649319 6.748889 5.451421 4.537688 5.904738 37 H 6.612753 10.734924 7.298985 7.169784 10.341548 38 H 4.589237 12.506043 9.310089 9.077606 11.770889 39 H 2.676482 14.634662 11.661053 11.251261 13.497387 40 H 2.680207 13.281833 11.432653 10.405327 11.318706 41 H 4.608648 10.865108 8.993683 7.973635 9.164837 42 H 10.895018 4.597298 3.851712 4.497012 6.119395 43 H 10.739766 5.169642 2.807027 4.442775 7.206682 36 37 38 39 40 36 H 0.000000 37 H 5.563936 0.000000 38 H 6.625462 2.232626 0.000000 39 H 8.342143 4.676826 2.457340 0.000000 40 H 6.552955 6.327966 4.961934 4.304826 0.000000 41 H 4.122059 4.791335 4.302237 4.962913 2.484516 42 H 2.721765 7.062221 8.431224 10.354576 8.919885 43 H 3.386171 6.035558 7.638541 9.775256 9.118980 41 42 43 41 H 0.000000 42 H 6.564384 0.000000 43 H 6.751785 1.787785 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): 0.3319745 0.0572773 0.0543290 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 2799.1028569567 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2799.0545288795 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27449.chk" B after Tr= -0.000024 0.000014 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1754.77273048 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000231 0.000000021 0.000000235 2 9 0.000000027 -0.000000396 0.000000049 3 9 -0.000000238 0.000000103 0.000000004 4 8 0.000000279 0.000000016 0.000000035 5 1 0.000000123 -0.000000111 0.000000049 6 7 0.000000154 0.000000166 -0.000000036 7 7 -0.000000098 0.000000199 -0.000000004 8 7 0.000000040 0.000000227 0.000000041 9 7 -0.000000039 0.000000007 0.000000092 10 7 -0.000000145 -0.000000060 -0.000000081 11 6 0.000000003 0.000000224 -0.000000035 12 6 0.000000162 0.000000235 0.000000071 13 6 0.000000008 0.000000163 -0.000000071 14 6 0.000000098 -0.000000029 -0.000000022 15 6 0.000000054 -0.000000240 0.000000174 16 6 -0.000000096 -0.000000294 -0.000000132 17 6 -0.000000157 -0.000000293 -0.000000107 18 6 -0.000000264 -0.000000354 -0.000000053 19 6 -0.000000392 -0.000000036 -0.000000156 20 6 -0.000000217 0.000000041 -0.000000051 21 6 -0.000000038 0.000000036 -0.000000018 22 6 0.000000043 -0.000000076 0.000000136 23 6 0.000000255 0.000000104 0.000000025 24 6 0.000000148 -0.000000159 -0.000000100 25 6 0.000000055 -0.000000068 0.000000022 26 6 0.000000163 0.000000018 0.000000025 27 6 0.000000112 -0.000000031 -0.000000027 28 6 -0.000000051 -0.000000074 -0.000000012 29 6 -0.000000161 -0.000000006 -0.000000032 30 6 -0.000000107 -0.000000043 -0.000000044 31 6 -0.000000134 0.000000018 0.000000058 32 1 -0.000000072 0.000000201 -0.000000049 33 1 0.000000292 0.000000167 0.000000072 34 1 0.000000139 -0.000000253 0.000000045 35 1 -0.000000309 -0.000000397 -0.000000050 36 1 -0.000000171 0.000000130 -0.000000041 37 1 0.000000384 0.000000149 -0.000000012 38 1 0.000000251 0.000000109 0.000000060 39 1 0.000000173 0.000000043 0.000000023 40 1 -0.000000284 -0.000000032 -0.000000055 41 1 -0.000000183 -0.000000019 -0.000000044 42 1 -0.000000120 0.000000304 -0.000000020 43 1 0.000000083 0.000000286 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000397 RMS 0.000000153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000046 Search for a local minimum. Step number 37 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 37 DE= -3.27D-11 DEPred=-2.40D-12 R= 1.36D+01 Trust test= 1.36D+01 RLast= 5.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 0 1 -1 -1 0 0 Eigenvalues --- 0.00115 0.00318 0.00543 0.00619 0.00731 Eigenvalues --- 0.01030 0.01295 0.01467 0.01499 0.01731 Eigenvalues --- 0.01770 0.01866 0.01971 0.01985 0.02010 Eigenvalues --- 0.02020 0.02026 0.02083 0.02094 0.02128 Eigenvalues --- 0.02133 0.02151 0.02162 0.02172 0.02195 Eigenvalues --- 0.02265 0.02308 0.02363 0.02408 0.02532 Eigenvalues --- 0.02857 0.03704 0.04300 0.05091 0.05272 Eigenvalues --- 0.05521 0.05723 0.07068 0.07211 0.07644 Eigenvalues --- 0.07866 0.08337 0.09394 0.12824 0.14351 Eigenvalues --- 0.14939 0.15438 0.15843 0.15986 0.16001 Eigenvalues --- 0.16007 0.16018 0.16028 0.16093 0.16381 Eigenvalues --- 0.17222 0.18251 0.20141 0.22038 0.22789 Eigenvalues --- 0.22980 0.23445 0.23786 0.23877 0.23991 Eigenvalues --- 0.24122 0.24595 0.24839 0.24872 0.24982 Eigenvalues --- 0.25061 0.25255 0.25792 0.25875 0.26176 Eigenvalues --- 0.26381 0.29390 0.31083 0.32184 0.33980 Eigenvalues --- 0.34365 0.34882 0.35040 0.35323 0.35394 Eigenvalues --- 0.35412 0.35473 0.35533 0.35598 0.35857 Eigenvalues --- 0.35930 0.36153 0.37307 0.38120 0.39531 Eigenvalues --- 0.40588 0.40868 0.41337 0.41592 0.42100 Eigenvalues --- 0.43402 0.44470 0.44784 0.44853 0.45080 Eigenvalues --- 0.45646 0.46169 0.46304 0.46884 0.47767 Eigenvalues --- 0.49868 0.50851 0.51441 0.51835 0.52813 Eigenvalues --- 0.53252 0.53718 0.55157 0.56292 0.57461 Eigenvalues --- 0.62203 0.87591 1.25693 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.24225825D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14844597D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002973 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 3.39877 -0.00000 0.00000 -0.00000 -0.00000 3.39877 R2 3.23320 -0.00000 0.00000 -0.00000 -0.00000 3.23320 R3 2.54830 -0.00000 0.00000 -0.00000 -0.00000 2.54830 R4 2.58685 0.00000 0.00000 -0.00000 -0.00000 2.58685 R5 1.83015 0.00000 0.00000 0.00000 0.00000 1.83015 R6 2.69173 0.00000 0.00000 -0.00000 -0.00000 2.69173 R7 2.58199 0.00000 0.00000 0.00000 0.00000 2.58199 R8 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R9 2.57691 0.00000 0.00000 0.00000 0.00000 2.57691 R10 2.50140 0.00000 0.00000 -0.00000 -0.00000 2.50140 R11 2.56284 0.00000 0.00000 -0.00000 -0.00000 2.56284 R12 2.72967 -0.00000 0.00000 -0.00000 -0.00000 2.72967 R13 2.53453 -0.00000 0.00000 -0.00000 -0.00000 2.53453 R14 2.55201 -0.00000 0.00000 0.00000 0.00000 2.55201 R15 2.19831 -0.00000 0.00000 -0.00000 -0.00000 2.19831 R16 2.04277 0.00000 0.00000 0.00000 0.00000 2.04277 R17 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 R18 2.94079 0.00000 0.00000 -0.00000 -0.00000 2.94079 R19 2.05550 0.00000 0.00000 0.00000 0.00000 2.05551 R20 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R21 2.97514 0.00000 0.00000 0.00000 0.00000 2.97514 R22 2.79677 0.00000 0.00000 -0.00000 -0.00000 2.79677 R23 2.64553 0.00000 0.00000 0.00000 0.00000 2.64553 R24 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R25 2.62843 0.00000 0.00000 0.00000 0.00000 2.62843 R26 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R27 2.64993 0.00000 0.00000 0.00000 0.00000 2.64993 R28 2.59668 0.00000 0.00000 -0.00000 -0.00000 2.59668 R29 2.05537 -0.00000 0.00000 0.00000 0.00000 2.05537 R30 2.57850 0.00000 0.00000 0.00000 0.00000 2.57850 R31 2.62168 0.00000 0.00000 0.00000 0.00000 2.62168 R32 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R33 2.64032 -0.00000 0.00000 -0.00000 -0.00000 2.64032 R34 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R35 2.78797 -0.00000 0.00000 0.00000 0.00000 2.78797 R36 2.65499 -0.00000 0.00000 0.00000 0.00000 2.65499 R37 2.65613 0.00000 0.00000 0.00000 0.00000 2.65613 R38 2.62389 -0.00000 0.00000 -0.00000 -0.00000 2.62389 R39 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R40 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R41 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R42 2.65526 0.00000 0.00000 -0.00000 -0.00000 2.65526 R43 2.70781 0.00000 0.00000 -0.00000 -0.00000 2.70781 R44 2.62353 0.00000 0.00000 0.00000 0.00000 2.62353 R45 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R46 2.04758 0.00000 0.00000 -0.00000 -0.00000 2.04758 A1 1.54725 -0.00000 0.00000 0.00000 0.00000 1.54725 A2 1.89485 -0.00000 0.00000 0.00000 0.00000 1.89486 A3 1.78903 -0.00000 0.00000 0.00000 0.00000 1.78903 A4 1.78196 0.00000 0.00000 0.00000 0.00000 1.78196 A5 1.91252 -0.00000 0.00000 -0.00000 -0.00000 1.91252 A6 2.10473 -0.00000 0.00000 -0.00000 -0.00000 2.10473 A7 2.25873 0.00000 0.00000 0.00000 0.00000 2.25873 A8 1.96730 -0.00000 0.00000 0.00000 0.00000 1.96730 A9 2.01431 -0.00000 0.00000 -0.00000 -0.00000 2.01431 A10 2.14840 0.00000 0.00000 -0.00000 -0.00000 2.14840 A11 2.12046 0.00000 0.00000 0.00000 0.00000 2.12046 A12 1.92682 0.00000 0.00000 0.00000 0.00000 1.92682 A13 2.21897 -0.00000 0.00000 -0.00000 -0.00000 2.21897 A14 2.13736 -0.00000 0.00000 0.00000 0.00000 2.13736 A15 1.95024 -0.00000 0.00000 0.00000 0.00000 1.95024 A16 1.87752 0.00000 0.00000 -0.00000 -0.00000 1.87752 A17 1.91772 0.00000 0.00000 -0.00000 -0.00000 1.91772 A18 1.91538 -0.00000 0.00000 0.00000 0.00000 1.91538 A19 1.88142 -0.00000 0.00000 -0.00000 -0.00000 1.88142 A20 1.92189 0.00000 0.00000 -0.00000 -0.00000 1.92189 A21 1.82577 0.00000 0.00000 0.00000 0.00000 1.82577 A22 1.94329 -0.00000 0.00000 -0.00000 -0.00000 1.94329 A23 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A24 1.90527 -0.00000 0.00000 0.00000 0.00000 1.90527 A25 1.95387 0.00000 0.00000 0.00000 0.00000 1.95387 A26 1.88170 -0.00000 0.00000 -0.00000 -0.00000 1.88170 A27 2.09506 -0.00000 0.00000 -0.00000 -0.00000 2.09506 A28 2.11034 0.00000 0.00000 0.00000 0.00000 2.11034 A29 2.07324 -0.00000 0.00000 0.00000 0.00000 2.07324 A30 2.08403 0.00000 0.00000 -0.00000 -0.00000 2.08403 A31 2.12834 -0.00000 0.00000 0.00000 0.00000 2.12835 A32 2.06811 0.00000 0.00000 -0.00000 -0.00000 2.06811 A33 2.07007 -0.00000 0.00000 0.00000 0.00000 2.07007 A34 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 A35 2.12291 0.00000 0.00000 -0.00000 -0.00000 2.12291 A36 2.03941 0.00000 0.00000 0.00000 0.00000 2.03941 A37 2.08074 -0.00000 0.00000 -0.00000 -0.00000 2.08074 A38 2.16094 -0.00000 0.00000 -0.00000 -0.00000 2.16094 A39 2.14960 -0.00000 0.00000 -0.00000 -0.00000 2.14960 A40 2.07036 0.00000 0.00000 -0.00000 -0.00000 2.07036 A41 2.11819 0.00000 0.00000 0.00000 0.00000 2.11819 A42 2.09308 -0.00000 0.00000 -0.00000 -0.00000 2.09308 A43 2.23586 0.00000 0.00000 0.00000 0.00000 2.23586 A44 2.04121 -0.00000 0.00000 -0.00000 -0.00000 2.04121 A45 2.00611 -0.00000 0.00000 -0.00000 -0.00000 2.00611 A46 1.95891 -0.00000 0.00000 -0.00000 -0.00000 1.95891 A47 2.19214 0.00000 0.00000 0.00000 0.00000 2.19214 A48 2.13110 -0.00000 0.00000 0.00000 0.00000 2.13110 A49 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A50 2.10395 -0.00000 0.00000 -0.00000 -0.00000 2.10395 A51 2.23013 -0.00000 0.00000 0.00000 0.00000 2.23013 A52 2.00223 0.00000 0.00000 -0.00000 -0.00000 2.00223 A53 2.09056 -0.00000 0.00000 -0.00000 -0.00000 2.09056 A54 2.19030 -0.00000 0.00000 0.00000 0.00000 2.19030 A55 2.12524 -0.00000 0.00000 0.00000 0.00000 2.12524 A56 2.08393 0.00000 0.00000 -0.00000 -0.00000 2.08393 A57 2.07401 0.00000 0.00000 -0.00000 -0.00000 2.07401 A58 2.10917 0.00000 0.00000 0.00000 0.00000 2.10917 A59 2.10324 -0.00000 0.00000 0.00000 0.00000 2.10324 A60 2.07072 -0.00000 0.00000 -0.00000 -0.00000 2.07072 A61 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A62 2.10138 0.00000 0.00000 -0.00000 -0.00000 2.10138 A63 2.08905 -0.00000 0.00000 -0.00000 -0.00000 2.08905 A64 2.08870 -0.00000 0.00000 -0.00000 -0.00000 2.08870 A65 2.09540 0.00000 0.00000 0.00000 0.00000 2.09540 A66 2.09908 -0.00000 0.00000 0.00000 0.00000 2.09908 A67 2.09454 -0.00000 0.00000 0.00000 0.00000 2.09454 A68 2.08831 0.00000 0.00000 0.00000 0.00000 2.08831 A69 2.10034 0.00000 0.00000 -0.00000 -0.00000 2.10034 A70 2.10719 -0.00000 0.00000 0.00000 0.00000 2.10719 A71 2.07457 0.00000 0.00000 -0.00000 -0.00000 2.07457 A72 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A73 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 A74 3.14108 -0.00000 0.00000 -0.00000 -0.00000 3.14108 D1 -0.00486 0.00000 0.00000 0.00000 0.00000 -0.00486 D2 3.08840 0.00000 0.00000 0.00000 0.00000 3.08840 D3 -0.00283 -0.00000 0.00000 -0.00000 -0.00000 -0.00283 D4 3.12390 -0.00000 0.00000 0.00000 0.00000 3.12391 D5 -2.94009 0.00000 0.00000 0.00000 0.00000 -2.94009 D6 -0.88446 0.00000 0.00000 0.00000 0.00000 -0.88445 D7 1.22355 -0.00000 0.00000 0.00000 0.00000 1.22355 D8 0.00322 -0.00000 0.00000 -0.00000 -0.00000 0.00322 D9 3.13833 0.00000 0.00000 -0.00000 -0.00000 3.13833 D10 -0.01178 0.00000 0.00000 -0.00000 -0.00000 -0.01178 D11 3.12098 0.00000 0.00000 0.00000 0.00000 3.12098 D12 -0.01340 0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03791 0.00000 0.00000 0.00000 0.00000 -3.03790 D14 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D15 -3.12888 -0.00000 0.00000 0.00000 0.00000 -3.12888 D16 0.01670 -0.00000 0.00000 0.00000 0.00000 0.01670 D17 -3.11655 -0.00000 0.00000 -0.00000 -0.00000 -3.11655 D18 3.02776 -0.00000 0.00000 -0.00000 -0.00000 3.02775 D19 -0.10549 -0.00000 0.00000 -0.00000 -0.00000 -0.10550 D20 1.75555 -0.00000 0.00000 -0.00000 -0.00000 1.75555 D21 -0.34784 0.00000 0.00000 -0.00000 -0.00000 -0.34785 D22 -2.44007 -0.00000 0.00000 -0.00000 -0.00000 -2.44007 D23 -1.24308 -0.00000 0.00000 -0.00000 -0.00000 -1.24308 D24 2.93671 0.00000 0.00000 -0.00000 -0.00000 2.93671 D25 0.84448 -0.00000 0.00000 -0.00000 -0.00000 0.84448 D26 0.01152 -0.00000 0.00000 -0.00000 -0.00000 0.01152 D27 -3.08368 -0.00000 0.00000 -0.00000 -0.00000 -3.08368 D28 -0.01410 0.00000 0.00000 0.00000 0.00000 -0.01410 D29 3.14089 0.00000 0.00000 -0.00000 -0.00000 3.14089 D30 1.17462 0.00000 0.00000 0.00000 0.00000 1.17463 D31 -0.90683 0.00000 0.00000 0.00000 0.00000 -0.90683 D32 -2.98882 0.00000 0.00000 0.00000 0.00000 -2.98882 D33 -3.02742 -0.00000 0.00000 0.00000 0.00000 -3.02742 D34 1.17431 0.00000 0.00000 0.00000 0.00000 1.17431 D35 -0.90768 0.00000 0.00000 0.00000 0.00000 -0.90768 D36 -0.93420 -0.00000 0.00000 0.00000 0.00000 -0.93420 D37 -3.01565 -0.00000 0.00000 0.00000 0.00000 -3.01565 D38 1.18554 0.00000 0.00000 0.00000 0.00000 1.18554 D39 -0.08401 -0.00000 0.00000 0.00000 0.00000 -0.08401 D40 -3.12214 -0.00000 0.00000 0.00000 0.00000 -3.12214 D41 1.92296 0.00000 0.00000 0.00000 0.00000 1.92296 D42 -1.11517 -0.00000 0.00000 0.00000 0.00000 -1.11517 D43 -2.23402 0.00000 0.00000 0.00000 0.00000 -2.23401 D44 1.01104 0.00000 0.00000 0.00000 0.00000 1.01104 D45 0.16315 -0.00000 0.00000 -0.00001 -0.00001 0.16314 D46 -2.98267 0.00000 0.00000 -0.00000 -0.00000 -2.98267 D47 -1.88086 -0.00000 0.00000 -0.00001 -0.00001 -1.88087 D48 1.25651 -0.00000 0.00000 -0.00000 -0.00000 1.25650 D49 2.30650 -0.00000 0.00000 -0.00001 -0.00001 2.30650 D50 -0.83931 -0.00000 0.00000 -0.00000 -0.00000 -0.83932 D51 -3.06447 -0.00000 0.00000 -0.00000 -0.00000 -3.06447 D52 -0.00301 -0.00000 0.00000 -0.00000 -0.00000 -0.00301 D53 -0.02415 -0.00000 0.00000 0.00000 0.00000 -0.02415 D54 3.03731 0.00000 0.00000 -0.00000 -0.00000 3.03731 D55 0.02752 0.00000 0.00000 0.00000 0.00000 0.02752 D56 3.11005 0.00000 0.00000 0.00000 0.00000 3.11005 D57 -3.01188 -0.00000 0.00000 0.00000 0.00000 -3.01188 D58 0.07065 0.00000 0.00000 0.00000 0.00000 0.07065 D59 -3.13483 0.00000 0.00000 -0.00000 -0.00000 -3.13483 D60 -0.05509 0.00000 0.00000 -0.00000 -0.00000 -0.05510 D61 0.08413 -0.00000 0.00000 0.00000 0.00000 0.08413 D62 -3.11932 -0.00000 0.00000 -0.00000 -0.00000 -3.11932 D63 -3.11872 0.00000 0.00000 0.00000 0.00000 -3.11872 D64 0.08969 -0.00000 0.00000 0.00000 0.00000 0.08969 D65 0.08537 0.00000 0.00000 0.00000 0.00000 0.08538 D66 -2.98940 0.00000 0.00000 0.00000 0.00000 -2.98940 D67 -0.03793 -0.00000 0.00000 -0.00000 -0.00000 -0.03793 D68 3.03346 0.00000 0.00000 -0.00000 -0.00000 3.03346 D69 3.04134 0.00000 0.00000 -0.00000 -0.00000 3.04134 D70 -0.03953 -0.00000 0.00000 -0.00000 -0.00000 -0.03953 D71 0.06263 -0.00000 0.00000 0.00000 0.00000 0.06263 D72 -3.13178 0.00000 0.00000 0.00000 0.00000 -3.13177 D73 -3.07481 -0.00000 0.00000 -0.00000 -0.00000 -3.07481 D74 0.01397 -0.00000 0.00000 0.00000 0.00000 0.01397 D75 0.01017 0.00000 0.00000 -0.00000 -0.00000 0.01017 D76 3.13749 0.00000 0.00000 0.00000 0.00000 3.13749 D77 -3.11523 0.00000 0.00000 -0.00001 -0.00001 -3.11523 D78 0.01209 -0.00000 0.00000 -0.00000 -0.00000 0.01208 D79 -3.02434 -0.00000 0.00000 -0.00004 -0.00004 -3.02438 D80 0.11629 -0.00000 0.00000 -0.00004 -0.00004 0.11625 D81 0.13220 -0.00000 0.00000 -0.00004 -0.00004 0.13215 D82 -3.01036 -0.00000 0.00000 -0.00004 -0.00004 -3.01040 D83 -3.13671 0.00000 0.00000 -0.00000 -0.00000 -3.13671 D84 0.01639 -0.00000 0.00000 -0.00001 -0.00001 0.01638 D85 0.00584 0.00000 0.00000 -0.00000 -0.00000 0.00584 D86 -3.12425 -0.00000 0.00000 -0.00001 -0.00001 -3.12425 D87 3.13705 0.00000 0.00000 0.00000 0.00000 3.13705 D88 -0.00391 -0.00000 0.00000 0.00000 0.00000 -0.00391 D89 -0.00548 0.00000 0.00000 0.00000 0.00000 -0.00548 D90 3.13675 -0.00000 0.00000 0.00000 0.00000 3.13675 D91 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D92 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D93 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D94 -0.00935 0.00000 0.00000 0.00000 0.00000 -0.00935 D95 -0.00224 0.00000 0.00000 0.00000 0.00000 -0.00224 D96 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D97 3.13542 0.00000 0.00000 0.00000 0.00000 3.13542 D98 -0.00414 0.00000 0.00000 0.00000 0.00000 -0.00414 D99 0.00260 0.00000 0.00000 -0.00000 -0.00000 0.00260 D100 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D101 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D102 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D103 0.00131 -0.00000 0.00000 -0.00000 -0.00000 0.00131 D104 -3.14093 0.00000 0.00000 -0.00000 -0.00000 -3.14093 D105 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13939 D106 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00156 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-6.311002D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.208059 5.309851 7.774260 2 9 0 -0.100086 7.436022 1.226498 3 9 0 2.961871 10.161401 4.845380 4 8 0 2.660681 5.909025 5.050528 5 1 0 1.706656 5.742389 5.046682 6 7 0 4.935982 6.140577 1.563490 7 7 0 4.867218 8.182342 2.562308 8 7 0 4.705172 7.188502 3.481839 9 7 0 1.855297 7.698318 8.789253 10 7 0 -0.101734 9.184270 16.008913 11 6 0 5.005092 7.499273 1.436901 12 6 0 4.737773 5.983909 2.859619 13 6 0 4.390213 7.502701 4.856104 14 6 0 2.875440 7.313026 5.158178 15 6 0 2.032338 8.105169 4.090309 16 6 0 1.286023 7.410444 3.131012 17 6 0 0.620513 8.120942 2.137581 18 6 0 0.623462 9.522922 2.108547 19 6 0 1.399180 10.161446 3.045940 20 6 0 2.110457 9.498368 4.003140 21 6 0 2.509546 7.828007 6.496564 22 6 0 2.180752 7.102600 7.632510 23 6 0 1.777702 5.474000 9.422029 24 6 0 1.639465 6.815315 9.787994 25 6 0 1.272056 7.303366 11.130909 26 6 0 1.173631 6.436034 12.231800 27 6 0 0.820669 6.915165 13.486309 28 6 0 0.559473 8.283929 13.665314 29 6 0 0.660254 9.160181 12.571537 30 6 0 1.013421 8.671806 11.320866 31 6 0 0.194719 8.781868 14.958465 32 1 0 5.166940 7.996441 0.490773 33 1 0 4.606458 5.053364 3.391154 34 1 0 1.267933 6.329248 3.092593 35 1 0 -0.022851 10.040713 1.403447 36 1 0 2.495692 8.903833 6.621719 37 1 0 1.632252 4.600539 10.041297 38 1 0 1.383023 5.377628 12.119420 39 1 0 0.748597 6.239494 14.331479 40 1 0 0.460084 10.217011 12.710476 41 1 0 1.093616 9.341881 10.473156 42 1 0 4.672463 8.538825 5.029106 43 1 0 4.949497 6.843856 5.525600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.260945 0.000000 3 F 5.717002 5.468051 0.000000 4 O 2.825348 4.957496 4.267962 0.000000 5 H 2.806809 4.552638 4.598234 0.968476 0.000000 6 N 6.834130 5.210923 5.552922 4.170138 4.766522 7 N 6.518188 5.197643 3.572036 4.028401 4.702620 8 N 5.309405 5.313975 3.706274 2.877115 3.678460 9 N 2.619051 7.815855 4.779688 4.222355 4.225470 10 N 9.389131 14.885435 11.617440 11.766238 11.631308 11 C 7.264921 5.109903 4.783243 4.591672 5.195849 12 C 5.568438 5.308540 4.954646 3.019935 3.745564 13 C 4.252766 5.774190 3.018105 2.359848 3.215042 14 C 3.361844 4.932239 2.866802 1.424405 1.960966 15 C 4.627762 3.632685 2.379549 2.477879 2.569718 16 C 5.179034 2.355658 3.649012 2.797943 2.574710 17 C 6.495743 1.348500 4.120389 4.188093 3.911533 18 C 7.236105 2.378378 3.655964 5.085840 4.909010 19 C 6.822702 3.603624 2.383272 4.867529 4.860615 20 C 5.636891 4.104816 1.368900 3.779306 3.919109 21 C 2.839808 5.893846 2.894086 2.407561 2.663943 22 C 1.798552 6.808112 4.211235 2.884715 2.959974 23 C 1.710934 8.633791 6.657304 4.480951 4.384147 24 C 2.577760 8.758455 6.113467 4.930297 4.861659 25 C 4.014636 9.999887 7.108566 6.390892 6.296297 26 C 4.712536 11.123804 8.463768 7.352532 7.238176 27 C 6.093389 12.305367 9.475677 8.692546 8.566661 28 C 6.802021 12.485115 9.332076 9.179857 9.058492 29 C 6.343076 11.500467 8.123631 8.434293 8.330648 30 C 5.030737 10.230510 6.924397 7.047238 6.958983 31 C 8.229292 13.800911 10.575194 10.606668 10.477015 32 H 8.307943 5.347609 5.339662 5.606247 6.149034 33 H 5.002971 5.702135 5.559809 2.696614 3.409454 34 H 4.882726 2.564905 4.541705 2.439230 2.086947 35 H 8.242892 2.611837 4.557415 6.129714 5.894060 36 H 3.785207 6.164491 2.225799 3.385962 3.619123 37 H 2.444205 9.420279 7.725842 5.260948 5.124016 38 H 4.423312 11.184469 8.848101 7.203056 7.089528 39 H 6.781695 13.186830 10.500762 9.481631 9.347323 40 H 7.176480 11.829178 8.253591 9.059590 8.961581 41 H 4.978282 9.516192 5.986138 6.606443 6.540549 42 H 4.902595 6.201066 2.364875 3.311129 4.076319 43 H 3.863306 6.658170 3.926762 2.517595 3.458123 6 7 8 9 10 6 N 0.000000 7 N 2.274021 0.000000 8 N 2.198064 1.363640 0.000000 9 N 8.008048 6.934031 6.045688 0.000000 10 N 15.598490 14.370300 13.565287 7.626369 0.000000 11 C 1.366329 1.323682 2.090048 8.001120 15.532624 12 C 1.320523 2.222219 1.356195 6.812374 14.372442 13 C 3.604796 2.439455 1.444480 4.683346 12.140445 14 C 4.306072 3.385473 2.484660 3.791286 11.406295 15 C 4.321526 3.221379 2.890424 4.719847 12.156145 16 C 4.170359 3.707319 3.444258 5.694088 13.073357 17 C 4.782751 4.268333 4.400103 6.778499 13.930763 18 C 5.507738 4.473536 4.898551 7.034091 13.923389 19 C 5.556439 4.022193 4.467436 6.265835 13.086110 20 C 5.020981 3.377522 3.512802 5.119782 12.211921 21 C 5.750672 4.600276 3.783953 2.387737 9.957059 22 C 6.734225 5.838655 4.858821 1.341214 8.927890 23 C 8.495628 7.995999 6.840720 2.313875 7.790085 24 C 8.886212 8.031045 7.021782 1.350467 6.880665 25 C 10.310769 9.333740 8.384972 2.445304 5.405555 26 C 11.316158 10.497202 9.465718 3.729499 4.842101 27 C 12.636827 11.718109 10.735618 4.872999 3.516134 28 C 13.046146 11.909816 11.049431 5.079180 2.596202 29 C 12.189215 10.901347 10.142558 4.227391 3.520903 30 C 10.816654 9.581423 8.790879 2.839982 4.846027 31 C 14.452728 13.261085 12.433662 6.480029 1.163294 32 H 2.155990 2.101345 3.132486 8.939834 16.431145 33 H 2.151970 3.247381 2.139342 6.610911 14.086848 34 H 3.978484 4.082892 3.564328 5.888233 13.298814 35 H 6.310840 5.358104 5.899916 7.972727 14.630767 36 H 6.259097 4.756417 4.205117 2.561557 9.743955 37 H 9.228194 8.901101 7.692001 3.348671 7.722029 38 H 11.163927 10.551986 9.429938 4.086399 5.641204 39 H 13.437467 12.619472 11.587484 5.836884 3.494074 40 H 12.684884 11.249356 10.600018 4.864815 3.501696 41 H 10.217351 8.841160 8.158363 2.473254 5.665537 42 H 4.222740 2.500020 2.053893 4.773006 11.990235 43 H 4.024065 3.252600 2.086968 4.577730 11.869807 11 12 13 14 15 11 C 0.000000 12 C 2.095689 0.000000 13 C 3.474052 2.532485 0.000000 14 C 4.291621 3.243179 1.556201 0.000000 15 C 4.030502 3.651537 2.551271 1.574375 0.000000 16 C 4.087711 3.744762 3.552527 2.577816 1.399956 17 C 4.483521 4.694686 4.688627 3.855052 2.409698 18 C 4.872879 5.478711 5.081218 4.388085 2.814664 19 C 4.762224 5.350956 4.392253 3.841144 2.391625 20 C 4.354409 4.534518 3.147621 2.587475 1.398107 21 C 5.651195 4.646834 2.516712 1.479986 2.468726 22 C 6.820544 5.529043 3.570746 2.578602 3.684340 23 C 8.847601 7.217150 5.638130 4.771527 5.951061 24 C 9.029729 7.634994 5.688818 4.817732 5.855057 25 C 10.389790 9.064569 7.009695 6.184210 7.126779 26 C 11.503931 10.037197 8.116962 7.328124 8.355075 27 C 12.768665 11.363868 9.357739 8.587092 9.548250 28 C 13.035079 11.811492 9.637794 8.870046 9.689273 29 C 12.067160 11.001646 8.728559 7.954679 8.656032 30 C 10.723854 9.627476 7.386655 6.579675 7.323949 31 C 14.408936 13.223086 11.013453 10.265934 11.043170 32 H 1.080985 3.137817 4.461300 5.244301 4.774328 33 H 3.156024 1.079670 2.862183 3.350353 4.053199 34 H 4.251662 3.494757 3.773008 2.796165 2.175694 35 H 5.633848 6.421965 6.151217 5.471596 3.897352 36 H 5.928931 5.263677 2.944449 2.194728 2.694551 37 H 9.685781 7.945721 6.550964 5.722583 6.917859 38 H 11.477673 9.867413 8.143395 7.377802 8.504570 39 H 13.637263 12.148351 10.229359 9.477626 10.488580 40 H 12.455388 11.543707 9.192636 8.444186 9.013276 41 H 10.017422 9.084151 6.767673 5.961555 6.568972 42 H 3.754363 3.352393 1.087726 2.179114 2.835429 43 H 4.141270 2.809233 1.093206 2.157970 3.487232 16 17 18 19 20 16 C 0.000000 17 C 1.390905 0.000000 18 C 2.438644 1.402283 0.000000 19 C 2.754642 2.365395 1.374103 0.000000 20 C 2.408261 2.756364 2.408577 1.364485 0.000000 21 C 3.605316 4.759725 5.068012 4.310992 3.027629 22 C 4.599869 5.802207 6.228746 5.568125 4.349364 23 C 6.600641 7.836362 8.438783 7.922748 6.758004 24 C 6.692870 7.827626 8.205931 7.530578 6.394148 25 C 8.000626 9.053888 9.313975 8.576217 7.505068 26 C 9.153494 10.248810 10.597727 9.915119 8.829857 27 C 10.377573 11.414359 11.674449 10.948713 9.912970 28 C 10.595393 11.529046 11.623169 10.816712 9.860933 29 C 9.621677 10.485658 10.469341 9.606536 8.696831 30 C 8.290902 9.208178 9.259768 8.416783 7.445522 31 C 11.956604 12.844967 12.878408 12.052477 11.144621 32 H 4.730304 4.837094 5.058708 5.041046 4.892300 33 H 4.080293 5.183554 6.122604 6.041382 5.134453 34 H 1.082030 2.131049 3.403416 3.834728 3.403272 35 H 3.408217 2.153692 1.087655 2.175898 3.406397 36 H 3.984789 4.923079 4.925164 3.945900 2.712717 37 H 7.467763 8.711233 9.390210 8.939409 7.789528 38 H 9.215922 10.379995 10.861766 10.257349 9.131465 39 H 11.274325 12.338857 12.656881 11.965298 10.915562 40 H 10.016243 10.779858 10.625882 9.710213 8.891450 41 H 7.594375 8.437791 8.379767 7.478542 6.551301 42 H 4.042769 4.995382 5.088469 4.156949 2.921849 43 H 4.413175 5.643556 6.129292 5.455260 4.174262 21 22 23 24 25 21 C 0.000000 22 C 1.387334 0.000000 23 C 3.825610 2.452991 0.000000 24 C 3.551915 2.240900 1.397200 0.000000 25 C 4.825328 3.620060 2.553924 1.475332 0.000000 26 C 6.051049 4.755215 3.030714 2.516554 1.404960 27 C 7.248595 6.012647 4.417153 3.789186 2.429477 28 C 7.443227 6.357579 5.233092 4.284486 2.809357 29 C 6.488441 5.562332 4.975542 3.769000 2.428471 30 C 5.120965 4.174810 3.796797 2.487606 1.405561 31 C 8.824514 7.773924 6.640779 5.717376 4.242264 32 H 6.569599 7.792347 9.880130 10.013813 11.351783 33 H 4.662537 5.298350 6.674597 7.268224 8.722646 34 H 3.921084 4.694908 6.407268 6.723295 8.097126 35 H 6.103191 7.231155 9.401836 9.136033 10.187903 36 H 1.083171 2.089336 4.485644 3.888486 4.938782 37 H 4.873534 3.516165 1.080548 2.229226 2.936370 38 H 6.236178 4.872808 2.727815 2.751046 2.167472 39 H 8.185977 6.904506 5.074223 4.665670 3.413133 40 H 6.965655 6.200483 5.919979 4.637173 3.412280 41 H 4.484413 3.776971 4.066122 2.674123 2.149424 42 H 2.708673 3.879315 6.088561 5.900558 7.093739 43 H 2.804405 3.488835 5.207586 5.396771 6.719689 26 27 28 29 30 26 C 0.000000 27 C 1.388503 0.000000 28 C 2.418030 1.404914 0.000000 29 C 2.792840 2.429535 1.405106 0.000000 30 C 2.419534 2.795011 2.419287 1.388313 0.000000 31 C 3.727721 2.458381 1.432909 2.461152 3.730216 32 H 12.499324 13.745661 13.959940 12.946403 11.618896 33 H 9.584002 10.941236 11.505346 10.803606 9.427798 34 H 9.140318 10.419822 10.775209 9.911298 8.559021 35 H 11.475126 12.509042 12.400756 11.223555 10.064937 36 H 6.269839 7.340510 7.331128 6.231763 4.932843 37 H 2.894422 4.228979 5.277472 5.304453 4.312245 38 H 1.084757 2.132756 3.393319 3.877436 3.409677 39 H 2.151263 1.084452 2.158532 3.411101 3.879441 40 H 3.877379 3.410883 2.158332 1.084556 2.150548 41 H 3.397526 3.878472 3.405062 2.150354 1.083534 42 H 8.279032 9.433816 9.569000 8.565756 7.279596 43 H 7.706920 8.968010 9.359544 8.567858 7.240111 31 32 33 34 35 31 C 0.000000 32 H 15.318420 0.000000 33 H 12.929341 4.169898 0.000000 34 H 12.164130 4.975063 3.586470 0.000000 35 H 13.615085 5.652075 7.089085 4.277184 0.000000 36 H 8.649317 6.748884 5.451422 4.537688 5.904737 37 H 6.612757 10.734928 7.298997 7.169774 10.341533 38 H 4.589237 12.506064 9.310118 9.077579 11.770850 39 H 2.676482 14.634677 11.661077 11.251237 13.497348 40 H 2.680207 13.281813 11.432647 10.405335 11.318711 41 H 4.608648 10.865088 8.993675 7.973647 9.164850 42 H 10.895019 4.597298 3.851712 4.497014 6.119398 43 H 10.739774 5.169643 2.807027 4.442776 7.206683 36 37 38 39 40 36 H 0.000000 37 H 5.563936 0.000000 38 H 6.625471 2.232616 0.000000 39 H 8.342148 4.676824 2.457339 0.000000 40 H 6.552945 6.327973 4.961934 4.304826 0.000000 41 H 4.122046 4.791342 4.302237 4.962913 2.484516 42 H 2.721761 7.062227 8.431260 10.354603 8.919860 43 H 3.386170 6.035571 7.638588 9.775292 9.118961 41 42 43 41 H 0.000000 42 H 6.564353 0.000000 43 H 6.751759 1.787785 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): 0.3319742 0.0572773 0.0543290 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 2799.1030821919 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2799.0547541221 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27449.chk" B after Tr= 0.000040 -0.000023 0.000013 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. SCF Done: E(RB3LYP) = -1754.77273048 A.U. after 5 cycles NFock= 5 Conv=0.45D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000254 0.000000026 0.000000086 2 9 -0.000000042 -0.000000446 -0.000000033 3 9 -0.000000332 0.000000038 -0.000000079 4 8 0.000000166 -0.000000036 0.000000058 5 1 0.000000319 -0.000000051 0.000000053 6 7 0.000000168 0.000000258 0.000000107 7 7 -0.000000047 0.000000311 -0.000000052 8 7 -0.000000019 0.000000162 -0.000000002 9 7 -0.000000050 -0.000000050 0.000000195 10 7 -0.000000174 0.000000001 0.000000044 11 6 -0.000000025 0.000000065 -0.000000043 12 6 0.000000216 0.000000125 -0.000000099 13 6 0.000000036 0.000000202 0.000000094 14 6 -0.000000117 0.000000032 -0.000000097 15 6 -0.000000087 -0.000000050 -0.000000040 16 6 0.000000058 -0.000000162 0.000000058 17 6 -0.000000046 -0.000000375 0.000000046 18 6 -0.000000299 -0.000000364 -0.000000118 19 6 -0.000000224 -0.000000031 0.000000043 20 6 -0.000000220 -0.000000200 -0.000000026 21 6 -0.000000031 0.000000027 0.000000048 22 6 0.000000094 -0.000000042 -0.000000088 23 6 0.000000256 0.000000102 0.000000061 24 6 0.000000080 0.000000027 0.000000062 25 6 0.000000057 0.000000014 -0.000000014 26 6 0.000000177 0.000000059 -0.000000073 27 6 0.000000123 -0.000000042 0.000000007 28 6 -0.000000055 0.000000014 -0.000000027 29 6 -0.000000163 -0.000000032 -0.000000110 30 6 -0.000000109 -0.000000115 -0.000000011 31 6 -0.000000105 -0.000000069 -0.000000077 32 1 -0.000000078 0.000000193 0.000000007 33 1 0.000000265 0.000000263 0.000000059 34 1 0.000000135 -0.000000171 0.000000021 35 1 -0.000000341 -0.000000367 -0.000000104 36 1 -0.000000155 0.000000051 -0.000000036 37 1 0.000000377 0.000000074 0.000000035 38 1 0.000000291 0.000000081 0.000000084 39 1 0.000000197 0.000000022 0.000000055 40 1 -0.000000302 -0.000000060 -0.000000055 41 1 -0.000000211 -0.000000050 -0.000000012 42 1 -0.000000123 0.000000269 -0.000000036 43 1 0.000000087 0.000000293 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000446 RMS 0.000000152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000039 Search for a local minimum. Step number 38 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 38 DE= 5.91D-12 DEPred=-6.31D-12 R=-9.37D-01 Trust test=-9.37D-01 RLast= 8.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 -1 -1 0 0 Eigenvalues --- 0.00174 0.00438 0.00540 0.00574 0.00733 Eigenvalues --- 0.01036 0.01289 0.01449 0.01515 0.01730 Eigenvalues --- 0.01770 0.01844 0.01925 0.01992 0.02011 Eigenvalues --- 0.02017 0.02024 0.02084 0.02093 0.02129 Eigenvalues --- 0.02134 0.02153 0.02163 0.02172 0.02193 Eigenvalues --- 0.02278 0.02309 0.02342 0.02403 0.02526 Eigenvalues --- 0.03042 0.03671 0.04310 0.05039 0.05292 Eigenvalues --- 0.05518 0.05662 0.07078 0.07182 0.07661 Eigenvalues --- 0.07743 0.08281 0.09382 0.12747 0.14194 Eigenvalues --- 0.14715 0.15481 0.15853 0.15988 0.16000 Eigenvalues --- 0.16006 0.16022 0.16034 0.16110 0.16365 Eigenvalues --- 0.17198 0.18103 0.19801 0.22037 0.22586 Eigenvalues --- 0.22979 0.23448 0.23783 0.23850 0.23972 Eigenvalues --- 0.24112 0.24597 0.24849 0.24864 0.24964 Eigenvalues --- 0.25033 0.25326 0.25800 0.25896 0.26201 Eigenvalues --- 0.26380 0.29292 0.30831 0.32160 0.33867 Eigenvalues --- 0.34395 0.34942 0.35059 0.35353 0.35399 Eigenvalues --- 0.35427 0.35471 0.35545 0.35669 0.35855 Eigenvalues --- 0.35921 0.36207 0.37298 0.37836 0.39543 Eigenvalues --- 0.40557 0.40703 0.41404 0.41603 0.42144 Eigenvalues --- 0.43465 0.44514 0.44769 0.44879 0.45128 Eigenvalues --- 0.45714 0.46186 0.46239 0.46692 0.47770 Eigenvalues --- 0.49773 0.50940 0.51304 0.52099 0.52841 Eigenvalues --- 0.53025 0.54131 0.54854 0.56095 0.57197 Eigenvalues --- 0.61837 0.81601 1.25738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.57475823D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74017722D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001548 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 3.39877 -0.00000 0.00000 0.00000 0.00000 3.39877 R2 3.23320 -0.00000 0.00000 -0.00000 -0.00000 3.23320 R3 2.54830 0.00000 0.00000 0.00000 0.00000 2.54830 R4 2.58685 -0.00000 0.00000 0.00000 0.00000 2.58685 R5 1.83015 -0.00000 0.00000 -0.00000 -0.00000 1.83015 R6 2.69173 -0.00000 0.00000 0.00000 0.00000 2.69173 R7 2.58199 -0.00000 0.00000 -0.00000 -0.00000 2.58199 R8 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R9 2.57691 0.00000 0.00000 -0.00000 -0.00000 2.57691 R10 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R11 2.56284 0.00000 0.00000 0.00000 0.00000 2.56284 R12 2.72967 0.00000 0.00000 0.00000 0.00000 2.72967 R13 2.53453 0.00000 0.00000 0.00000 0.00000 2.53453 R14 2.55201 -0.00000 0.00000 -0.00000 -0.00000 2.55201 R15 2.19831 0.00000 0.00000 0.00000 0.00000 2.19831 R16 2.04277 -0.00000 0.00000 -0.00000 -0.00000 2.04277 R17 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 R18 2.94079 0.00000 0.00000 0.00000 0.00000 2.94079 R19 2.05551 0.00000 0.00000 0.00000 0.00000 2.05551 R20 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R21 2.97514 -0.00000 0.00000 -0.00000 -0.00000 2.97514 R22 2.79677 0.00000 0.00000 0.00000 0.00000 2.79677 R23 2.64553 -0.00000 0.00000 -0.00000 -0.00000 2.64553 R24 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R25 2.62843 -0.00000 0.00000 0.00000 0.00000 2.62843 R26 2.04474 -0.00000 0.00000 -0.00000 -0.00000 2.04474 R27 2.64993 0.00000 0.00000 -0.00000 -0.00000 2.64993 R28 2.59668 0.00000 0.00000 0.00000 0.00000 2.59668 R29 2.05537 0.00000 0.00000 -0.00000 -0.00000 2.05537 R30 2.57850 0.00000 0.00000 -0.00000 -0.00000 2.57850 R31 2.62168 0.00000 0.00000 -0.00000 -0.00000 2.62168 R32 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R33 2.64032 -0.00000 0.00000 0.00000 0.00000 2.64032 R34 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R35 2.78797 -0.00000 0.00000 -0.00000 -0.00000 2.78797 R36 2.65499 -0.00000 0.00000 -0.00000 -0.00000 2.65499 R37 2.65613 -0.00000 0.00000 -0.00000 -0.00000 2.65613 R38 2.62389 -0.00000 0.00000 0.00000 0.00000 2.62389 R39 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R40 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R41 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R42 2.65526 0.00000 0.00000 0.00000 0.00000 2.65526 R43 2.70781 0.00000 0.00000 0.00000 0.00000 2.70781 R44 2.62353 -0.00000 0.00000 -0.00000 -0.00000 2.62353 R45 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 A1 1.54725 -0.00000 0.00000 -0.00000 -0.00000 1.54725 A2 1.89486 -0.00000 0.00000 -0.00000 -0.00000 1.89485 A3 1.78903 0.00000 0.00000 0.00000 0.00000 1.78903 A4 1.78196 -0.00000 0.00000 -0.00000 -0.00000 1.78196 A5 1.91252 -0.00000 0.00000 0.00000 0.00000 1.91252 A6 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A7 2.25873 -0.00000 0.00000 -0.00000 -0.00000 2.25873 A8 1.96730 0.00000 0.00000 -0.00000 -0.00000 1.96730 A9 2.01431 0.00000 0.00000 0.00000 0.00000 2.01431 A10 2.14840 -0.00000 0.00000 0.00000 0.00000 2.14840 A11 2.12046 -0.00000 0.00000 -0.00000 -0.00000 2.12046 A12 1.92682 0.00000 0.00000 -0.00000 -0.00000 1.92682 A13 2.21897 0.00000 0.00000 0.00000 0.00000 2.21897 A14 2.13736 -0.00000 0.00000 -0.00000 -0.00000 2.13736 A15 1.95024 -0.00000 0.00000 -0.00000 -0.00000 1.95024 A16 1.87752 0.00000 0.00000 0.00000 0.00000 1.87752 A17 1.91772 -0.00000 0.00000 0.00000 0.00000 1.91772 A18 1.91538 0.00000 0.00000 -0.00000 -0.00000 1.91538 A19 1.88142 -0.00000 0.00000 0.00000 0.00000 1.88142 A20 1.92189 0.00000 0.00000 -0.00000 -0.00000 1.92189 A21 1.82577 -0.00000 0.00000 -0.00000 -0.00000 1.82577 A22 1.94329 0.00000 0.00000 0.00000 0.00000 1.94329 A23 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A24 1.90527 -0.00000 0.00000 -0.00000 -0.00000 1.90527 A25 1.95387 0.00000 0.00000 -0.00000 -0.00000 1.95387 A26 1.88170 0.00000 0.00000 0.00000 0.00000 1.88170 A27 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A28 2.11034 -0.00000 0.00000 -0.00000 -0.00000 2.11034 A29 2.07324 0.00000 0.00000 -0.00000 -0.00000 2.07324 A30 2.08403 0.00000 0.00000 -0.00000 -0.00000 2.08403 A31 2.12835 0.00000 0.00000 -0.00000 -0.00000 2.12834 A32 2.06811 -0.00000 0.00000 0.00000 0.00000 2.06811 A33 2.07007 0.00000 0.00000 -0.00000 -0.00000 2.07007 A34 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A35 2.12291 -0.00000 0.00000 0.00000 0.00000 2.12291 A36 2.03941 -0.00000 0.00000 -0.00000 -0.00000 2.03941 A37 2.08074 0.00000 0.00000 0.00000 0.00000 2.08074 A38 2.16094 0.00000 0.00000 -0.00000 -0.00000 2.16094 A39 2.14960 -0.00000 0.00000 -0.00000 -0.00000 2.14960 A40 2.07036 -0.00000 0.00000 0.00000 0.00000 2.07036 A41 2.11819 -0.00000 0.00000 -0.00000 -0.00000 2.11819 A42 2.09308 0.00000 0.00000 0.00000 0.00000 2.09308 A43 2.23586 -0.00000 0.00000 -0.00000 -0.00000 2.23586 A44 2.04121 0.00000 0.00000 0.00000 0.00000 2.04121 A45 2.00611 0.00000 0.00000 0.00000 0.00000 2.00611 A46 1.95891 -0.00000 0.00000 0.00000 0.00000 1.95891 A47 2.19214 -0.00000 0.00000 -0.00000 -0.00000 2.19214 A48 2.13110 0.00000 0.00000 0.00000 0.00000 2.13110 A49 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A50 2.10395 -0.00000 0.00000 0.00000 0.00000 2.10395 A51 2.23013 -0.00000 0.00000 -0.00000 -0.00000 2.23013 A52 2.00223 -0.00000 0.00000 0.00000 0.00000 2.00223 A53 2.09056 0.00000 0.00000 0.00000 0.00000 2.09056 A54 2.19030 -0.00000 0.00000 -0.00000 -0.00000 2.19030 A55 2.12524 -0.00000 0.00000 -0.00000 -0.00000 2.12524 A56 2.08393 0.00000 0.00000 0.00000 0.00000 2.08393 A57 2.07401 0.00000 0.00000 0.00000 0.00000 2.07401 A58 2.10917 0.00000 0.00000 -0.00000 -0.00000 2.10917 A59 2.10324 0.00000 0.00000 -0.00000 -0.00000 2.10324 A60 2.07072 -0.00000 0.00000 0.00000 0.00000 2.07072 A61 2.09274 -0.00000 0.00000 -0.00000 -0.00000 2.09274 A62 2.10138 0.00000 0.00000 0.00000 0.00000 2.10138 A63 2.08905 0.00000 0.00000 0.00000 0.00000 2.08905 A64 2.08870 -0.00000 0.00000 0.00000 0.00000 2.08870 A65 2.09540 0.00000 0.00000 -0.00000 -0.00000 2.09540 A66 2.09908 0.00000 0.00000 -0.00000 -0.00000 2.09908 A67 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A68 2.08831 -0.00000 0.00000 -0.00000 -0.00000 2.08831 A69 2.10034 0.00000 0.00000 0.00000 0.00000 2.10034 A70 2.10719 0.00000 0.00000 -0.00000 -0.00000 2.10719 A71 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A72 2.10142 -0.00000 0.00000 0.00000 0.00000 2.10142 A73 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 A74 3.14108 0.00000 0.00000 0.00000 0.00000 3.14108 D1 -0.00486 -0.00000 0.00000 -0.00000 -0.00000 -0.00486 D2 3.08840 -0.00000 0.00000 -0.00000 -0.00000 3.08840 D3 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00283 D4 3.12391 0.00000 0.00000 -0.00000 -0.00000 3.12390 D5 -2.94009 -0.00000 0.00000 -0.00000 -0.00000 -2.94009 D6 -0.88445 -0.00000 0.00000 -0.00000 -0.00000 -0.88446 D7 1.22355 0.00000 0.00000 -0.00000 -0.00000 1.22355 D8 0.00322 0.00000 0.00000 0.00000 0.00000 0.00322 D9 3.13833 0.00000 0.00000 0.00000 0.00000 3.13833 D10 -0.01178 -0.00000 0.00000 0.00000 0.00000 -0.01178 D11 3.12098 -0.00000 0.00000 -0.00000 -0.00000 3.12098 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03790 -0.00000 0.00000 -0.00000 -0.00000 -3.03791 D14 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D15 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D16 0.01670 0.00000 0.00000 -0.00000 -0.00000 0.01670 D17 -3.11655 0.00000 0.00000 0.00000 0.00000 -3.11655 D18 3.02775 0.00000 0.00000 0.00000 0.00000 3.02776 D19 -0.10550 0.00000 0.00000 0.00000 0.00000 -0.10549 D20 1.75555 0.00000 0.00000 0.00000 0.00000 1.75555 D21 -0.34785 0.00000 0.00000 0.00000 0.00000 -0.34784 D22 -2.44007 0.00000 0.00000 0.00000 0.00000 -2.44007 D23 -1.24308 0.00000 0.00000 0.00000 0.00000 -1.24308 D24 2.93671 0.00000 0.00000 0.00000 0.00000 2.93671 D25 0.84448 -0.00000 0.00000 0.00000 0.00000 0.84448 D26 0.01152 0.00000 0.00000 0.00000 0.00000 0.01152 D27 -3.08368 0.00000 0.00000 0.00000 0.00000 -3.08368 D28 -0.01410 -0.00000 0.00000 -0.00000 -0.00000 -0.01410 D29 3.14089 -0.00000 0.00000 0.00000 0.00000 3.14089 D30 1.17463 -0.00000 0.00000 -0.00000 -0.00000 1.17462 D31 -0.90683 -0.00000 0.00000 -0.00000 -0.00000 -0.90683 D32 -2.98882 -0.00000 0.00000 -0.00000 -0.00000 -2.98882 D33 -3.02742 0.00000 0.00000 -0.00000 -0.00000 -3.02742 D34 1.17431 -0.00000 0.00000 -0.00000 -0.00000 1.17431 D35 -0.90768 -0.00000 0.00000 -0.00000 -0.00000 -0.90768 D36 -0.93420 0.00000 0.00000 -0.00000 -0.00000 -0.93420 D37 -3.01565 -0.00000 0.00000 -0.00000 -0.00000 -3.01565 D38 1.18554 -0.00000 0.00000 -0.00000 -0.00000 1.18554 D39 -0.08401 0.00000 0.00000 -0.00000 -0.00000 -0.08401 D40 -3.12214 0.00000 0.00000 -0.00000 -0.00000 -3.12214 D41 1.92296 -0.00000 0.00000 -0.00000 -0.00000 1.92296 D42 -1.11517 -0.00000 0.00000 -0.00000 -0.00000 -1.11517 D43 -2.23401 -0.00000 0.00000 -0.00000 -0.00000 -2.23402 D44 1.01104 -0.00000 0.00000 -0.00000 -0.00000 1.01104 D45 0.16314 0.00000 0.00000 0.00000 0.00000 0.16315 D46 -2.98267 -0.00000 0.00000 0.00000 0.00000 -2.98267 D47 -1.88087 0.00000 0.00000 0.00001 0.00001 -1.88086 D48 1.25650 0.00000 0.00000 0.00000 0.00000 1.25650 D49 2.30650 0.00000 0.00000 0.00001 0.00001 2.30650 D50 -0.83932 0.00000 0.00000 0.00000 0.00000 -0.83931 D51 -3.06447 0.00000 0.00000 0.00000 0.00000 -3.06447 D52 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D53 -0.02415 0.00000 0.00000 -0.00000 -0.00000 -0.02415 D54 3.03731 -0.00000 0.00000 -0.00000 -0.00000 3.03731 D55 0.02752 -0.00000 0.00000 -0.00000 -0.00000 0.02752 D56 3.11005 -0.00000 0.00000 -0.00000 -0.00000 3.11005 D57 -3.01188 -0.00000 0.00000 -0.00000 -0.00000 -3.01188 D58 0.07065 -0.00000 0.00000 -0.00000 -0.00000 0.07065 D59 -3.13483 -0.00000 0.00000 0.00000 0.00000 -3.13483 D60 -0.05510 0.00000 0.00000 0.00000 0.00000 -0.05509 D61 0.08413 0.00000 0.00000 0.00000 0.00000 0.08413 D62 -3.11932 0.00000 0.00000 0.00000 0.00000 -3.11932 D63 -3.11872 -0.00000 0.00000 -0.00000 -0.00000 -3.11872 D64 0.08969 -0.00000 0.00000 -0.00000 -0.00000 0.08969 D65 0.08538 -0.00000 0.00000 -0.00000 -0.00000 0.08537 D66 -2.98940 -0.00000 0.00000 -0.00000 -0.00000 -2.98940 D67 -0.03793 0.00000 0.00000 0.00000 0.00000 -0.03793 D68 3.03346 0.00000 0.00000 0.00000 0.00000 3.03346 D69 3.04134 0.00000 0.00000 0.00000 0.00000 3.04134 D70 -0.03953 0.00000 0.00000 -0.00000 -0.00000 -0.03953 D71 0.06263 0.00000 0.00000 -0.00000 -0.00000 0.06263 D72 -3.13177 -0.00000 0.00000 -0.00000 -0.00000 -3.13178 D73 -3.07481 0.00000 0.00000 0.00000 0.00000 -3.07481 D74 0.01397 0.00000 0.00000 -0.00000 -0.00000 0.01397 D75 0.01017 -0.00000 0.00000 0.00000 0.00000 0.01017 D76 3.13749 0.00000 0.00000 -0.00000 -0.00000 3.13749 D77 -3.11523 -0.00000 0.00000 0.00000 0.00000 -3.11523 D78 0.01208 0.00000 0.00000 0.00000 0.00000 0.01209 D79 -3.02438 0.00000 0.00000 0.00002 0.00002 -3.02436 D80 0.11625 0.00000 0.00000 0.00002 0.00002 0.11627 D81 0.13215 0.00000 0.00000 0.00002 0.00002 0.13217 D82 -3.01040 0.00000 0.00000 0.00002 0.00002 -3.01038 D83 -3.13671 -0.00000 0.00000 0.00000 0.00000 -3.13671 D84 0.01638 0.00000 0.00000 0.00000 0.00000 0.01639 D85 0.00584 -0.00000 0.00000 0.00000 0.00000 0.00584 D86 -3.12425 0.00000 0.00000 0.00000 0.00000 -3.12425 D87 3.13705 -0.00000 0.00000 -0.00000 -0.00000 3.13705 D88 -0.00391 0.00000 0.00000 -0.00000 -0.00000 -0.00391 D89 -0.00548 -0.00000 0.00000 -0.00000 -0.00000 -0.00548 D90 3.13675 0.00000 0.00000 -0.00000 -0.00000 3.13675 D91 -0.00202 0.00000 0.00000 -0.00000 -0.00000 -0.00202 D92 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D93 3.12828 -0.00000 0.00000 -0.00000 -0.00000 3.12828 D94 -0.00935 -0.00000 0.00000 -0.00000 -0.00000 -0.00935 D95 -0.00224 -0.00000 0.00000 -0.00000 -0.00000 -0.00224 D96 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D97 3.13542 -0.00000 0.00000 -0.00000 -0.00000 3.13542 D98 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00414 D99 0.00260 -0.00000 0.00000 0.00000 0.00000 0.00260 D100 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D101 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D102 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 D103 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 D104 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D105 -3.13939 0.00000 0.00000 0.00000 0.00000 -3.13938 D106 0.00156 -0.00000 0.00000 0.00000 0.00000 0.00156 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.284428D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.208052 5.309852 7.774258 2 9 0 -0.100078 7.436033 1.226485 3 9 0 2.961872 10.161402 4.845382 4 8 0 2.660669 5.909027 5.050527 5 1 0 1.706644 5.742394 5.046679 6 7 0 4.935983 6.140567 1.563497 7 7 0 4.867224 8.182334 2.562312 8 7 0 4.705168 7.188496 3.481843 9 7 0 1.855293 7.698319 8.789253 10 7 0 -0.101729 9.184265 16.008917 11 6 0 5.005100 7.499263 1.436906 12 6 0 4.737768 5.983902 2.859625 13 6 0 4.390206 7.502698 4.856107 14 6 0 2.875432 7.313027 5.158177 15 6 0 2.032337 8.105173 4.090305 16 6 0 1.286023 7.410451 3.131005 17 6 0 0.620519 8.120951 2.137572 18 6 0 0.623472 9.522930 2.108538 19 6 0 1.399189 10.161452 3.045935 20 6 0 2.110460 9.498372 4.003137 21 6 0 2.509537 7.828009 6.496562 22 6 0 2.180745 7.102601 7.632509 23 6 0 1.777700 5.474001 9.422029 24 6 0 1.639463 6.815316 9.787994 25 6 0 1.272057 7.303366 11.130910 26 6 0 1.173658 6.436037 12.231806 27 6 0 0.820697 6.915166 13.486316 28 6 0 0.559476 8.283926 13.665316 29 6 0 0.660232 9.160175 12.571535 30 6 0 1.013399 8.671802 11.320864 31 6 0 0.194724 8.781864 14.958469 32 1 0 5.166954 7.996429 0.490779 33 1 0 4.606445 5.053358 3.391161 34 1 0 1.267931 6.329255 3.092585 35 1 0 -0.022835 10.040724 1.403435 36 1 0 2.495683 8.903835 6.621718 37 1 0 1.632249 4.600540 10.041297 38 1 0 1.383071 5.377635 12.119428 39 1 0 0.748646 6.239498 14.331489 40 1 0 0.460044 10.217002 12.710472 41 1 0 1.093575 9.341875 10.473150 42 1 0 4.672459 8.538821 5.029108 43 1 0 4.949487 6.843852 5.525605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.260953 0.000000 3 F 5.717001 5.468051 0.000000 4 O 2.825347 4.957496 4.267963 0.000000 5 H 2.806811 4.552641 4.598234 0.968476 0.000000 6 N 6.834124 5.210923 5.552927 4.170137 4.766522 7 N 6.518184 5.197642 3.572042 4.028401 4.702622 8 N 5.309399 5.313973 3.706277 2.877114 3.678460 9 N 2.619051 7.815864 4.779688 4.222354 4.225470 10 N 9.389130 14.885449 11.617442 11.766238 11.631309 11 C 7.264917 5.109903 4.783249 4.591672 5.195850 12 C 5.568431 5.308538 4.954649 3.019933 3.745563 13 C 4.252761 5.774188 3.018106 2.359848 3.215042 14 C 3.361843 4.932239 2.866802 1.424405 1.960966 15 C 4.627765 3.632685 2.379549 2.477879 2.569718 16 C 5.179040 2.355658 3.649012 2.797944 2.574712 17 C 6.495750 1.348500 4.120389 4.188093 3.911535 18 C 7.236112 2.378378 3.655964 5.085840 4.909011 19 C 6.822706 3.603624 2.383272 4.867529 4.860615 20 C 5.636894 4.104816 1.368900 3.779306 3.919109 21 C 2.839808 5.893848 2.894085 2.407561 2.663942 22 C 1.798552 6.808118 4.211235 2.884715 2.959975 23 C 1.710934 8.633803 6.657304 4.480950 4.384149 24 C 2.577760 8.758466 6.113466 4.930296 4.861660 25 C 4.014636 9.999899 7.108566 6.390891 6.296298 26 C 4.712536 11.123824 8.463765 7.352531 7.238180 27 C 6.093389 12.305388 9.475675 8.692546 8.566665 28 C 6.802021 12.485129 9.332077 9.179856 9.058492 29 C 6.343075 11.500473 8.123635 8.434292 8.330646 30 C 5.030737 10.230514 6.924401 7.047237 6.958980 31 C 8.229291 13.800925 10.575196 10.606668 10.477015 32 H 8.307940 5.347610 5.339669 5.606247 6.149036 33 H 5.002961 5.702133 5.559811 2.696610 3.409451 34 H 4.882732 2.564905 4.541705 2.439230 2.086950 35 H 8.242899 2.611837 4.557415 6.129714 5.894062 36 H 3.785207 6.164492 2.225798 3.385962 3.619122 37 H 2.444205 9.420291 7.725841 5.260948 5.124019 38 H 4.423312 11.184495 8.848096 7.203055 7.089536 39 H 6.781695 13.186855 10.500759 9.481630 9.347329 40 H 7.176480 11.829179 8.253598 9.059590 8.961576 41 H 4.978282 9.516188 5.986145 6.606442 6.540543 42 H 4.902591 6.201064 2.364875 3.311129 4.076319 43 H 3.863297 6.658169 3.926762 2.517595 3.458123 6 7 8 9 10 6 N 0.000000 7 N 2.274021 0.000000 8 N 2.198064 1.363640 0.000000 9 N 8.008046 6.934031 6.045685 0.000000 10 N 15.598487 14.370300 13.565284 7.626370 0.000000 11 C 1.366329 1.323682 2.090048 8.001120 15.532625 12 C 1.320523 2.222219 1.356195 6.812370 14.372437 13 C 3.604796 2.439456 1.444480 4.683342 12.140442 14 C 4.306072 3.385475 2.484660 3.791286 11.406296 15 C 4.321527 3.221382 2.890424 4.719851 12.156150 16 C 4.170359 3.707319 3.444257 5.694094 13.073366 17 C 4.782752 4.268333 4.400102 6.778506 13.930775 18 C 5.507740 4.473537 4.898550 7.034099 13.923403 19 C 5.556442 4.022197 4.467436 6.265841 13.086121 20 C 5.020984 3.377526 3.512803 5.119786 12.211928 21 C 5.750672 4.600277 3.783953 2.387737 9.957060 22 C 6.734223 5.838654 4.858818 1.341214 8.927890 23 C 8.495622 7.995995 6.840714 2.313875 7.790084 24 C 8.886208 8.031043 7.021777 1.350466 6.880665 25 C 10.310764 9.333739 8.384967 2.445304 5.405554 26 C 11.316148 10.497194 9.465707 3.729497 4.842101 27 C 12.636819 11.718103 10.735608 4.872998 3.516134 28 C 13.046143 11.909816 11.049428 5.079180 2.596202 29 C 12.189216 10.901353 10.142560 4.227393 3.520903 30 C 10.816655 9.581428 8.790882 2.839983 4.846026 31 C 14.452725 13.261085 12.433658 6.480029 1.163294 32 H 2.155990 2.101345 3.132486 8.939835 16.431147 33 H 2.151970 3.247381 2.139342 6.610905 14.086840 34 H 3.978482 4.082891 3.564326 5.888239 13.298822 35 H 6.310841 5.358104 5.899915 7.972737 14.630784 36 H 6.259099 4.756421 4.205119 2.561557 9.743957 37 H 9.228187 8.901096 7.691994 3.348671 7.722027 38 H 11.163912 10.551972 9.429921 4.086396 5.641205 39 H 13.437456 12.619462 11.587471 5.836883 3.494074 40 H 12.684889 11.249367 10.600024 4.864816 3.501696 41 H 10.217358 8.841171 8.158371 2.473257 5.665537 42 H 4.222740 2.500020 2.053893 4.773004 11.990232 43 H 4.024065 3.252600 2.086968 4.577723 11.869799 11 12 13 14 15 11 C 0.000000 12 C 2.095689 0.000000 13 C 3.474052 2.532485 0.000000 14 C 4.291622 3.243179 1.556202 0.000000 15 C 4.030505 3.651537 2.551270 1.574374 0.000000 16 C 4.087712 3.744760 3.552526 2.577816 1.399956 17 C 4.483523 4.694686 4.688626 3.855052 2.409698 18 C 4.872882 5.478712 5.081217 4.388085 2.814664 19 C 4.762228 5.350958 4.392253 3.841143 2.391625 20 C 4.354414 4.534520 3.147621 2.587475 1.398107 21 C 5.651197 4.646833 2.516712 1.479987 2.468728 22 C 6.820543 5.529040 3.570743 2.578602 3.684343 23 C 8.847597 7.217143 5.638124 4.771527 5.951066 24 C 9.029726 7.634988 5.688813 4.817732 5.855061 25 C 10.389788 9.064563 7.009689 6.184210 7.126784 26 C 11.503923 10.037185 8.116951 7.328122 8.355081 27 C 12.768659 11.363857 9.357729 8.587091 9.548257 28 C 13.035079 11.811486 9.637789 8.870046 9.689278 29 C 12.067164 11.001646 8.728561 7.954681 8.656036 30 C 10.723858 9.627476 7.386658 6.579677 7.323953 31 C 14.408936 13.223081 11.013449 10.265934 11.043175 32 H 1.080985 3.137817 4.461300 5.244303 4.774331 33 H 3.156024 1.079670 2.862183 3.350352 4.053197 34 H 4.251661 3.494754 3.773007 2.796164 2.175694 35 H 5.633850 6.421965 6.151216 5.471596 3.897352 36 H 5.928935 5.263678 2.944450 2.194728 2.694551 37 H 9.685776 7.945713 6.550957 5.722583 6.917863 38 H 11.477660 9.867396 8.143377 7.377798 8.504577 39 H 13.637253 12.148337 10.229345 9.477623 10.488587 40 H 12.455397 11.543710 9.192643 8.444189 9.013279 41 H 10.017432 9.084156 6.767683 5.961558 6.568974 42 H 3.754363 3.352393 1.087726 2.179114 2.835428 43 H 4.141270 2.809234 1.093206 2.157970 3.487232 16 17 18 19 20 16 C 0.000000 17 C 1.390905 0.000000 18 C 2.438644 1.402283 0.000000 19 C 2.754642 2.365395 1.374103 0.000000 20 C 2.408261 2.756364 2.408577 1.364485 0.000000 21 C 3.605318 4.759727 5.068014 4.310993 3.027630 22 C 4.599873 5.802213 6.228752 5.568129 4.349367 23 C 6.600648 7.836372 8.438793 7.922755 6.758008 24 C 6.692877 7.827636 8.205941 7.530586 6.394153 25 C 8.000634 9.053899 9.313986 8.576226 7.505073 26 C 9.153506 10.248827 10.597744 9.915130 8.829863 27 C 10.377586 11.414376 11.674466 10.948725 9.912977 28 C 10.595402 11.529058 11.623182 10.816722 9.860940 29 C 9.621681 10.485664 10.469348 9.606543 8.696837 30 C 8.290905 9.208183 9.259774 8.416789 7.445527 31 C 11.956613 12.844980 12.878421 12.052488 11.144627 32 H 4.730305 4.837096 5.058713 5.041052 4.892305 33 H 4.080290 5.183552 6.122603 6.041382 5.134453 34 H 1.082030 2.131049 3.403416 3.834728 3.403272 35 H 3.408217 2.153692 1.087655 2.175898 3.406397 36 H 3.984790 4.923080 4.925165 3.945900 2.712718 37 H 7.467771 8.711243 9.390220 8.939415 7.789532 38 H 9.215938 10.380015 10.861786 10.257361 9.131470 39 H 11.274340 12.338877 12.656901 11.965311 10.915569 40 H 10.016244 10.779860 10.625886 9.710219 8.891455 41 H 7.594374 8.437790 8.379768 7.478545 6.551306 42 H 4.042767 4.995380 5.088467 4.156947 2.921848 43 H 4.413175 5.643555 6.129291 5.455259 4.174261 21 22 23 24 25 21 C 0.000000 22 C 1.387334 0.000000 23 C 3.825610 2.452991 0.000000 24 C 3.551915 2.240900 1.397200 0.000000 25 C 4.825328 3.620060 2.553924 1.475332 0.000000 26 C 6.051048 4.755214 3.030714 2.516554 1.404960 27 C 7.248594 6.012646 4.417153 3.789186 2.429477 28 C 7.443227 6.357579 5.233091 4.284486 2.809357 29 C 6.488443 5.562333 4.975541 3.769000 2.428471 30 C 5.120967 4.174811 3.796796 2.487606 1.405561 31 C 8.824515 7.773924 6.640778 5.717376 4.242264 32 H 6.569602 7.792348 9.880127 10.013812 11.351782 33 H 4.662534 5.298344 6.674587 7.268215 8.722637 34 H 3.921085 4.694912 6.407275 6.723302 8.097134 35 H 6.103193 7.231161 9.401847 9.136045 10.187917 36 H 1.083171 2.089337 4.485644 3.888486 4.938783 37 H 4.873534 3.516165 1.080548 2.229226 2.936369 38 H 6.236175 4.872806 2.727816 2.751045 2.167472 39 H 8.185975 6.904505 5.074223 4.665669 3.413133 40 H 6.965658 6.200485 5.919978 4.637173 3.412280 41 H 4.484417 3.776973 4.066120 2.674123 2.149424 42 H 2.708673 3.879312 6.088555 5.900553 7.093735 43 H 2.804403 3.488829 5.207575 5.396761 6.719679 26 27 28 29 30 26 C 0.000000 27 C 1.388503 0.000000 28 C 2.418030 1.404914 0.000000 29 C 2.792840 2.429535 1.405106 0.000000 30 C 2.419534 2.795011 2.419287 1.388313 0.000000 31 C 3.727721 2.458381 1.432909 2.461152 3.730216 32 H 12.499318 13.745656 13.959941 12.946409 11.618902 33 H 9.583988 10.941223 11.505338 10.803602 9.427794 34 H 9.140330 10.419834 10.775217 9.911301 8.559023 35 H 11.475146 12.509063 12.400772 11.223564 10.064945 36 H 6.269838 7.340509 7.331129 6.231766 4.932847 37 H 2.894423 4.228979 5.277470 5.304451 4.312243 38 H 1.084757 2.132756 3.393319 3.877436 3.409677 39 H 2.151263 1.084452 2.158532 3.411101 3.879441 40 H 3.877379 3.410883 2.158332 1.084556 2.150548 41 H 3.397526 3.878472 3.405062 2.150354 1.083534 42 H 8.279020 9.433805 9.568997 8.565760 7.279601 43 H 7.706901 8.967993 9.359536 8.567858 7.240111 31 32 33 34 35 31 C 0.000000 32 H 15.318422 0.000000 33 H 12.929333 4.169898 0.000000 34 H 12.164138 4.975062 3.586465 0.000000 35 H 13.615102 5.652078 7.089083 4.277185 0.000000 36 H 8.649318 6.748888 5.451421 4.537689 5.904738 37 H 6.612755 10.734924 7.298986 7.169782 10.341545 38 H 4.589237 12.506052 9.310099 9.077595 11.770874 39 H 2.676482 14.634668 11.661060 11.251252 13.497373 40 H 2.680207 13.281824 11.432647 10.405335 11.318716 41 H 4.608648 10.865099 8.993676 7.973645 9.164850 42 H 10.895017 4.597298 3.851712 4.497012 6.119396 43 H 10.739766 5.169643 2.807027 4.442775 7.206682 36 37 38 39 40 36 H 0.000000 37 H 5.563936 0.000000 38 H 6.625467 2.232621 0.000000 39 H 8.342146 4.676825 2.457340 0.000000 40 H 6.552950 6.327970 4.961934 4.304826 0.000000 41 H 4.122052 4.791339 4.302237 4.962913 2.484516 42 H 2.721763 7.062222 8.431240 10.354588 8.919870 43 H 3.386170 6.035560 7.638561 9.775270 9.118966 41 42 43 41 H 0.000000 42 H 6.564366 0.000000 43 H 6.751768 1.787785 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): 0.3319744 0.0572773 0.0543290 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 2799.1029116686 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2799.0545835942 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27449.chk" B after Tr= -0.000020 0.000012 -0.000007 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. SCF Done: E(RB3LYP) = -1754.77273048 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000250 0.000000028 0.000000169 2 9 0.000000007 -0.000000407 0.000000019 3 9 -0.000000276 0.000000067 -0.000000040 4 8 0.000000277 0.000000041 0.000000049 5 1 0.000000126 -0.000000126 0.000000040 6 7 0.000000183 0.000000169 -0.000000061 7 7 -0.000000091 0.000000193 -0.000000019 8 7 0.000000054 0.000000153 0.000000020 9 7 -0.000000003 0.000000035 0.000000031 10 7 -0.000000152 -0.000000053 -0.000000074 11 6 -0.000000016 0.000000238 0.000000006 12 6 0.000000135 0.000000271 0.000000083 13 6 0.000000068 0.000000191 -0.000000020 14 6 0.000000069 0.000000042 -0.000000021 15 6 -0.000000030 -0.000000237 0.000000125 16 6 -0.000000018 -0.000000195 -0.000000068 17 6 -0.000000093 -0.000000318 -0.000000031 18 6 -0.000000257 -0.000000305 -0.000000029 19 6 -0.000000362 -0.000000101 -0.000000164 20 6 -0.000000245 -0.000000006 -0.000000013 21 6 -0.000000073 0.000000049 0.000000020 22 6 0.000000051 -0.000000018 0.000000018 23 6 0.000000264 0.000000033 0.000000031 24 6 0.000000118 -0.000000082 -0.000000074 25 6 0.000000045 -0.000000036 0.000000048 26 6 0.000000156 0.000000015 0.000000054 27 6 0.000000105 -0.000000001 -0.000000005 28 6 -0.000000059 -0.000000050 -0.000000010 29 6 -0.000000170 -0.000000022 -0.000000004 30 6 -0.000000110 -0.000000029 -0.000000040 31 6 -0.000000113 -0.000000004 0.000000025 32 1 -0.000000066 0.000000192 -0.000000055 33 1 0.000000295 0.000000183 0.000000080 34 1 0.000000123 -0.000000233 0.000000041 35 1 -0.000000311 -0.000000406 -0.000000056 36 1 -0.000000159 0.000000050 -0.000000043 37 1 0.000000371 0.000000078 0.000000043 38 1 0.000000275 0.000000073 0.000000054 39 1 0.000000182 0.000000037 0.000000030 40 1 -0.000000293 -0.000000037 -0.000000060 41 1 -0.000000191 -0.000000022 -0.000000057 42 1 -0.000000131 0.000000256 -0.000000043 43 1 0.000000064 0.000000293 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000407 RMS 0.000000147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000026 Search for a local minimum. Step number 39 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 39 DE= -6.82D-12 DEPred=-4.28D-12 R= 1.59D+00 Trust test= 1.59D+00 RLast= 4.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 -1 -1 0 0 Eigenvalues --- 0.00174 0.00344 0.00537 0.00596 0.00710 Eigenvalues --- 0.01043 0.01298 0.01469 0.01496 0.01732 Eigenvalues --- 0.01772 0.01874 0.01939 0.01978 0.02013 Eigenvalues --- 0.02016 0.02025 0.02084 0.02092 0.02129 Eigenvalues --- 0.02134 0.02152 0.02163 0.02172 0.02190 Eigenvalues --- 0.02270 0.02309 0.02354 0.02408 0.02532 Eigenvalues --- 0.02961 0.03714 0.04325 0.05104 0.05310 Eigenvalues --- 0.05525 0.05747 0.07064 0.07233 0.07639 Eigenvalues --- 0.07825 0.08318 0.09381 0.12825 0.14724 Eigenvalues --- 0.14898 0.15344 0.15832 0.15992 0.16001 Eigenvalues --- 0.16008 0.16022 0.16038 0.16122 0.16401 Eigenvalues --- 0.17177 0.18390 0.20059 0.22038 0.22691 Eigenvalues --- 0.22980 0.23442 0.23795 0.23840 0.23974 Eigenvalues --- 0.24115 0.24583 0.24842 0.24886 0.24985 Eigenvalues --- 0.25053 0.25227 0.25833 0.25914 0.26223 Eigenvalues --- 0.26409 0.29358 0.31183 0.32072 0.33971 Eigenvalues --- 0.34388 0.34988 0.35133 0.35344 0.35399 Eigenvalues --- 0.35422 0.35474 0.35543 0.35624 0.35865 Eigenvalues --- 0.35926 0.36177 0.37354 0.38380 0.39757 Eigenvalues --- 0.40560 0.40873 0.41388 0.41704 0.42079 Eigenvalues --- 0.43351 0.44518 0.44778 0.44917 0.45101 Eigenvalues --- 0.45677 0.46180 0.46305 0.46713 0.47767 Eigenvalues --- 0.49769 0.50900 0.51292 0.51992 0.53000 Eigenvalues --- 0.53079 0.53710 0.55224 0.56116 0.57175 Eigenvalues --- 0.62383 0.86355 1.25730 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-3.41817887D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.73656602D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000584 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 3.39877 0.00000 0.00000 -0.00000 -0.00000 3.39877 R2 3.23320 -0.00000 0.00000 -0.00000 -0.00000 3.23320 R3 2.54830 -0.00000 0.00000 -0.00000 -0.00000 2.54830 R4 2.58685 0.00000 0.00000 0.00000 0.00000 2.58685 R5 1.83015 0.00000 0.00000 0.00000 0.00000 1.83015 R6 2.69173 -0.00000 0.00000 -0.00000 -0.00000 2.69173 R7 2.58199 0.00000 0.00000 0.00000 0.00000 2.58199 R8 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R9 2.57691 0.00000 0.00000 0.00000 0.00000 2.57691 R10 2.50140 0.00000 0.00000 -0.00000 -0.00000 2.50140 R11 2.56284 -0.00000 0.00000 -0.00000 -0.00000 2.56284 R12 2.72967 0.00000 0.00000 -0.00000 -0.00000 2.72967 R13 2.53453 0.00000 0.00000 -0.00000 -0.00000 2.53453 R14 2.55201 -0.00000 0.00000 0.00000 0.00000 2.55201 R15 2.19831 -0.00000 0.00000 -0.00000 -0.00000 2.19831 R16 2.04277 0.00000 0.00000 0.00000 0.00000 2.04277 R17 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 R18 2.94079 0.00000 0.00000 -0.00000 -0.00000 2.94079 R19 2.05551 0.00000 0.00000 -0.00000 -0.00000 2.05551 R20 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R21 2.97514 -0.00000 0.00000 0.00000 0.00000 2.97514 R22 2.79677 0.00000 0.00000 0.00000 0.00000 2.79677 R23 2.64553 0.00000 0.00000 0.00000 0.00000 2.64553 R24 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R25 2.62843 0.00000 0.00000 -0.00000 -0.00000 2.62843 R26 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R27 2.64993 0.00000 0.00000 0.00000 0.00000 2.64993 R28 2.59668 0.00000 0.00000 -0.00000 -0.00000 2.59668 R29 2.05537 -0.00000 0.00000 0.00000 0.00000 2.05537 R30 2.57850 0.00000 0.00000 0.00000 0.00000 2.57850 R31 2.62168 0.00000 0.00000 0.00000 0.00000 2.62168 R32 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R33 2.64032 -0.00000 0.00000 -0.00000 -0.00000 2.64032 R34 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R35 2.78797 0.00000 0.00000 0.00000 0.00000 2.78797 R36 2.65499 -0.00000 0.00000 0.00000 0.00000 2.65499 R37 2.65613 0.00000 0.00000 0.00000 0.00000 2.65613 R38 2.62389 -0.00000 0.00000 -0.00000 -0.00000 2.62389 R39 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R40 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R41 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R42 2.65526 0.00000 0.00000 -0.00000 -0.00000 2.65526 R43 2.70781 0.00000 0.00000 0.00000 0.00000 2.70781 R44 2.62353 0.00000 0.00000 0.00000 0.00000 2.62353 R45 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 A1 1.54725 0.00000 0.00000 0.00000 0.00000 1.54725 A2 1.89485 0.00000 0.00000 0.00000 0.00000 1.89485 A3 1.78903 -0.00000 0.00000 -0.00000 -0.00000 1.78903 A4 1.78196 0.00000 0.00000 0.00000 0.00000 1.78196 A5 1.91252 -0.00000 0.00000 -0.00000 -0.00000 1.91252 A6 2.10473 -0.00000 0.00000 -0.00000 -0.00000 2.10473 A7 2.25873 0.00000 0.00000 0.00000 0.00000 2.25873 A8 1.96730 -0.00000 0.00000 -0.00000 -0.00000 1.96730 A9 2.01431 -0.00000 0.00000 -0.00000 -0.00000 2.01431 A10 2.14840 -0.00000 0.00000 -0.00000 -0.00000 2.14840 A11 2.12046 0.00000 0.00000 0.00000 0.00000 2.12046 A12 1.92682 0.00000 0.00000 0.00000 0.00000 1.92682 A13 2.21897 0.00000 0.00000 -0.00000 -0.00000 2.21897 A14 2.13736 -0.00000 0.00000 -0.00000 -0.00000 2.13736 A15 1.95024 0.00000 0.00000 0.00000 0.00000 1.95024 A16 1.87752 -0.00000 0.00000 -0.00000 -0.00000 1.87752 A17 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A18 1.91538 -0.00000 0.00000 0.00000 0.00000 1.91538 A19 1.88142 -0.00000 0.00000 -0.00000 -0.00000 1.88142 A20 1.92189 0.00000 0.00000 0.00000 0.00000 1.92189 A21 1.82577 -0.00000 0.00000 0.00000 0.00000 1.82577 A22 1.94329 0.00000 0.00000 -0.00000 -0.00000 1.94329 A23 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A24 1.90527 0.00000 0.00000 0.00000 0.00000 1.90527 A25 1.95387 0.00000 0.00000 0.00000 0.00000 1.95387 A26 1.88170 -0.00000 0.00000 -0.00000 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2.08905 A64 2.08870 0.00000 0.00000 -0.00000 -0.00000 2.08870 A65 2.09540 0.00000 0.00000 0.00000 0.00000 2.09540 A66 2.09908 -0.00000 0.00000 0.00000 0.00000 2.09908 A67 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A68 2.08831 0.00000 0.00000 0.00000 0.00000 2.08831 A69 2.10034 0.00000 0.00000 -0.00000 -0.00000 2.10034 A70 2.10719 -0.00000 0.00000 0.00000 0.00000 2.10719 A71 2.07457 0.00000 0.00000 -0.00000 -0.00000 2.07457 A72 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A73 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 A74 3.14108 -0.00000 0.00000 -0.00000 -0.00000 3.14108 D1 -0.00486 0.00000 0.00000 0.00000 0.00000 -0.00486 D2 3.08840 0.00000 0.00000 0.00000 0.00000 3.08840 D3 -0.00283 -0.00000 0.00000 -0.00000 -0.00000 -0.00283 D4 3.12390 -0.00000 0.00000 0.00000 0.00000 3.12390 D5 -2.94009 0.00000 0.00000 0.00000 0.00000 -2.94009 D6 -0.88446 0.00000 0.00000 0.00000 0.00000 -0.88445 D7 1.22355 -0.00000 0.00000 0.00000 0.00000 1.22355 D8 0.00322 0.00000 0.00000 0.00000 0.00000 0.00322 D9 3.13833 0.00000 0.00000 0.00000 0.00000 3.13833 D10 -0.01178 -0.00000 0.00000 -0.00000 -0.00000 -0.01178 D11 3.12098 0.00000 0.00000 0.00000 0.00000 3.12098 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03791 -0.00000 0.00000 0.00000 0.00000 -3.03791 D14 0.00634 -0.00000 0.00000 0.00000 0.00000 0.00634 D15 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D16 0.01670 0.00000 0.00000 0.00000 0.00000 0.01670 D17 -3.11655 -0.00000 0.00000 -0.00000 -0.00000 -3.11655 D18 3.02776 0.00000 0.00000 -0.00000 -0.00000 3.02776 D19 -0.10549 -0.00000 0.00000 -0.00000 -0.00000 -0.10549 D20 1.75555 -0.00000 0.00000 -0.00000 -0.00000 1.75555 D21 -0.34784 0.00000 0.00000 -0.00000 -0.00000 -0.34784 D22 -2.44007 -0.00000 0.00000 -0.00000 -0.00000 -2.44007 D23 -1.24308 -0.00000 0.00000 0.00000 0.00000 -1.24308 D24 2.93671 0.00000 0.00000 0.00000 0.00000 2.93671 D25 0.84448 -0.00000 0.00000 -0.00000 -0.00000 0.84448 D26 0.01152 -0.00000 0.00000 -0.00000 -0.00000 0.01152 D27 -3.08368 -0.00000 0.00000 -0.00000 -0.00000 -3.08368 D28 -0.01410 0.00000 0.00000 0.00000 0.00000 -0.01410 D29 3.14089 0.00000 0.00000 -0.00000 -0.00000 3.14089 D30 1.17462 0.00000 0.00000 0.00000 0.00000 1.17462 D31 -0.90683 0.00000 0.00000 0.00000 0.00000 -0.90683 D32 -2.98882 0.00000 0.00000 0.00000 0.00000 -2.98882 D33 -3.02742 -0.00000 0.00000 0.00000 0.00000 -3.02742 D34 1.17431 -0.00000 0.00000 0.00000 0.00000 1.17431 D35 -0.90768 0.00000 0.00000 0.00000 0.00000 -0.90768 D36 -0.93420 -0.00000 0.00000 0.00000 0.00000 -0.93420 D37 -3.01565 -0.00000 0.00000 0.00000 0.00000 -3.01565 D38 1.18554 0.00000 0.00000 0.00000 0.00000 1.18554 D39 -0.08401 -0.00000 0.00000 0.00000 0.00000 -0.08401 D40 -3.12214 -0.00000 0.00000 0.00000 0.00000 -3.12214 D41 1.92296 -0.00000 0.00000 0.00000 0.00000 1.92296 D42 -1.11517 -0.00000 0.00000 0.00000 0.00000 -1.11517 D43 -2.23402 0.00000 0.00000 0.00000 0.00000 -2.23402 D44 1.01104 0.00000 0.00000 0.00000 0.00000 1.01104 D45 0.16315 -0.00000 0.00000 -0.00000 -0.00000 0.16315 D46 -2.98267 0.00000 0.00000 -0.00000 -0.00000 -2.98267 D47 -1.88086 -0.00000 0.00000 -0.00000 -0.00000 -1.88087 D48 1.25650 0.00000 0.00000 -0.00000 -0.00000 1.25650 D49 2.30650 -0.00000 0.00000 -0.00000 -0.00000 2.30650 D50 -0.83931 -0.00000 0.00000 -0.00000 -0.00000 -0.83932 D51 -3.06447 -0.00000 0.00000 0.00000 0.00000 -3.06447 D52 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D53 -0.02415 -0.00000 0.00000 -0.00000 -0.00000 -0.02415 D54 3.03731 0.00000 0.00000 0.00000 0.00000 3.03731 D55 0.02752 0.00000 0.00000 0.00000 0.00000 0.02752 D56 3.11005 -0.00000 0.00000 0.00000 0.00000 3.11005 D57 -3.01188 0.00000 0.00000 0.00000 0.00000 -3.01188 D58 0.07065 -0.00000 0.00000 0.00000 0.00000 0.07065 D59 -3.13483 0.00000 0.00000 -0.00000 -0.00000 -3.13483 D60 -0.05509 0.00000 0.00000 -0.00000 -0.00000 -0.05509 D61 0.08413 -0.00000 0.00000 -0.00000 -0.00000 0.08413 D62 -3.11932 -0.00000 0.00000 -0.00000 -0.00000 -3.11932 D63 -3.11872 0.00000 0.00000 0.00000 0.00000 -3.11872 D64 0.08969 -0.00000 0.00000 0.00000 0.00000 0.08969 D65 0.08537 0.00000 0.00000 0.00000 0.00000 0.08538 D66 -2.98940 -0.00000 0.00000 0.00000 0.00000 -2.98940 D67 -0.03793 -0.00000 0.00000 -0.00000 -0.00000 -0.03793 D68 3.03346 -0.00000 0.00000 -0.00000 -0.00000 3.03346 D69 3.04134 -0.00000 0.00000 -0.00000 -0.00000 3.04134 D70 -0.03953 0.00000 0.00000 0.00000 0.00000 -0.03953 D71 0.06263 -0.00000 0.00000 0.00000 0.00000 0.06263 D72 -3.13178 0.00000 0.00000 0.00000 0.00000 -3.13178 D73 -3.07481 -0.00000 0.00000 -0.00000 -0.00000 -3.07481 D74 0.01397 -0.00000 0.00000 0.00000 0.00000 0.01397 D75 0.01017 0.00000 0.00000 -0.00000 -0.00000 0.01017 D76 3.13749 0.00000 0.00000 0.00000 0.00000 3.13749 D77 -3.11523 0.00000 0.00000 -0.00000 -0.00000 -3.11523 D78 0.01209 0.00000 0.00000 -0.00000 -0.00000 0.01209 D79 -3.02436 -0.00000 0.00000 -0.00000 -0.00000 -3.02437 D80 0.11627 -0.00000 0.00000 -0.00000 -0.00000 0.11627 D81 0.13217 -0.00000 0.00000 -0.00001 -0.00001 0.13217 D82 -3.01038 -0.00000 0.00000 -0.00001 -0.00001 -3.01039 D83 -3.13671 0.00000 0.00000 -0.00000 -0.00000 -3.13671 D84 0.01639 -0.00000 0.00000 -0.00000 -0.00000 0.01638 D85 0.00584 0.00000 0.00000 -0.00000 -0.00000 0.00584 D86 -3.12425 -0.00000 0.00000 -0.00000 -0.00000 -3.12425 D87 3.13705 0.00000 0.00000 0.00000 0.00000 3.13705 D88 -0.00391 -0.00000 0.00000 0.00000 0.00000 -0.00391 D89 -0.00548 0.00000 0.00000 0.00000 0.00000 -0.00548 D90 3.13675 -0.00000 0.00000 0.00000 0.00000 3.13675 D91 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D92 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D93 3.12828 -0.00000 0.00000 0.00000 0.00000 3.12828 D94 -0.00935 -0.00000 0.00000 0.00000 0.00000 -0.00935 D95 -0.00224 0.00000 0.00000 0.00000 0.00000 -0.00224 D96 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D97 3.13542 0.00000 0.00000 0.00000 0.00000 3.13542 D98 -0.00414 0.00000 0.00000 0.00000 0.00000 -0.00414 D99 0.00260 0.00000 0.00000 -0.00000 -0.00000 0.00260 D100 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D101 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D102 -0.00034 0.00000 0.00000 -0.00000 -0.00000 -0.00034 D103 0.00131 -0.00000 0.00000 -0.00000 -0.00000 0.00131 D104 -3.14093 0.00000 0.00000 -0.00000 -0.00000 -3.14093 D105 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13939 D106 0.00156 0.00000 0.00000 -0.00000 -0.00000 0.00156 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.002000D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.208053 5.309851 7.774259 2 9 0 -0.100082 7.436029 1.226492 3 9 0 2.961873 10.161401 4.845382 4 8 0 2.660675 5.909026 5.050527 5 1 0 1.706650 5.742391 5.046680 6 7 0 4.935982 6.140572 1.563492 7 7 0 4.867222 8.182337 2.562310 8 7 0 4.705170 7.188498 3.481841 9 7 0 1.855295 7.698319 8.789253 10 7 0 -0.101731 9.184268 16.008915 11 6 0 5.005097 7.499268 1.436903 12 6 0 4.737770 5.983905 2.859621 13 6 0 4.390210 7.502698 4.856105 14 6 0 2.875436 7.313026 5.158177 15 6 0 2.032338 8.105171 4.090307 16 6 0 1.286023 7.410448 3.131009 17 6 0 0.620516 8.120948 2.137577 18 6 0 0.623468 9.522927 2.108543 19 6 0 1.399186 10.161450 3.045938 20 6 0 2.110459 9.498370 4.003140 21 6 0 2.509542 7.828007 6.496563 22 6 0 2.180748 7.102600 7.632510 23 6 0 1.777699 5.474000 9.422028 24 6 0 1.639463 6.815316 9.787994 25 6 0 1.272056 7.303366 11.130910 26 6 0 1.173648 6.436036 12.231804 27 6 0 0.820688 6.915166 13.486313 28 6 0 0.559474 8.283928 13.665315 29 6 0 0.660239 9.160178 12.571535 30 6 0 1.013405 8.671803 11.320864 31 6 0 0.194722 8.781866 14.958467 32 1 0 5.166948 7.996435 0.490776 33 1 0 4.606450 5.053360 3.391156 34 1 0 1.267932 6.329252 3.092589 35 1 0 -0.022842 10.040720 1.403442 36 1 0 2.495689 8.903834 6.621719 37 1 0 1.632246 4.600540 10.041296 38 1 0 1.383055 5.377633 12.119425 39 1 0 0.748629 6.239498 14.331486 40 1 0 0.460056 10.217005 12.710472 41 1 0 1.093588 9.341877 10.473151 42 1 0 4.672462 8.538822 5.029107 43 1 0 4.949493 6.843853 5.525602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.260948 0.000000 3 F 5.717001 5.468051 0.000000 4 O 2.825348 4.957496 4.267963 0.000000 5 H 2.806810 4.552639 4.598234 0.968476 0.000000 6 N 6.834128 5.210923 5.552925 4.170138 4.766522 7 N 6.518187 5.197643 3.572039 4.028401 4.702621 8 N 5.309403 5.313973 3.706276 2.877114 3.678460 9 N 2.619051 7.815859 4.779688 4.222355 4.225471 10 N 9.389131 14.885442 11.617441 11.766238 11.631309 11 C 7.264920 5.109904 4.783246 4.591673 5.195849 12 C 5.568436 5.308538 4.954648 3.019934 3.745563 13 C 4.252765 5.774189 3.018106 2.359848 3.215042 14 C 3.361844 4.932239 2.866802 1.424405 1.960966 15 C 4.627763 3.632685 2.379550 2.477879 2.569718 16 C 5.179036 2.355658 3.649012 2.797944 2.574711 17 C 6.495746 1.348500 4.120389 4.188093 3.911534 18 C 7.236108 2.378378 3.655964 5.085840 4.909010 19 C 6.822704 3.603624 2.383272 4.867530 4.860615 20 C 5.636892 4.104816 1.368900 3.779306 3.919109 21 C 2.839808 5.893847 2.894086 2.407561 2.663943 22 C 1.798552 6.808114 4.211235 2.884715 2.959975 23 C 1.710934 8.633796 6.657304 4.480950 4.384148 24 C 2.577760 8.758459 6.113466 4.930296 4.861660 25 C 4.014636 9.999893 7.108566 6.390892 6.296298 26 C 4.712536 11.123815 8.463766 7.352532 7.238179 27 C 6.093389 12.305378 9.475675 8.692546 8.566665 28 C 6.802021 12.485122 9.332076 9.179857 9.058493 29 C 6.343075 11.500468 8.123633 8.434292 8.330647 30 C 5.030737 10.230510 6.924399 7.047238 6.958982 31 C 8.229292 13.800918 10.575195 10.606668 10.477016 32 H 8.307943 5.347610 5.339666 5.606248 6.149035 33 H 5.002967 5.702133 5.559810 2.696612 3.409452 34 H 4.882729 2.564904 4.541705 2.439231 2.086948 35 H 8.242895 2.611837 4.557415 6.129714 5.894061 36 H 3.785207 6.164491 2.225799 3.385962 3.619123 37 H 2.444205 9.420283 7.725841 5.260948 5.124018 38 H 4.423312 11.184484 8.848097 7.203056 7.089534 39 H 6.781695 13.186844 10.500760 9.481631 9.347328 40 H 7.176480 11.829175 8.253595 9.059590 8.961578 41 H 4.978282 9.516187 5.986142 6.606442 6.540545 42 H 4.902594 6.201065 2.364875 3.311129 4.076319 43 H 3.863303 6.658169 3.926762 2.517595 3.458123 6 7 8 9 10 6 N 0.000000 7 N 2.274021 0.000000 8 N 2.198064 1.363640 0.000000 9 N 8.008048 6.934032 6.045687 0.000000 10 N 15.598490 14.370301 13.565286 7.626370 0.000000 11 C 1.366329 1.323682 2.090048 8.001120 15.532625 12 C 1.320523 2.222219 1.356195 6.812372 14.372440 13 C 3.604796 2.439456 1.444480 4.683345 12.140444 14 C 4.306072 3.385474 2.484660 3.791286 11.406296 15 C 4.321527 3.221381 2.890424 4.719848 12.156147 16 C 4.170359 3.707319 3.444257 5.694091 13.073361 17 C 4.782751 4.268334 4.400102 6.778502 13.930768 18 C 5.507739 4.473537 4.898551 7.034094 13.923396 19 C 5.556441 4.022196 4.467436 6.265837 13.086115 20 C 5.020983 3.377524 3.512803 5.119783 12.211924 21 C 5.750673 4.600277 3.783953 2.387737 9.957059 22 C 6.734225 5.838655 4.858820 1.341214 8.927890 23 C 8.495626 7.995997 6.840718 2.313875 7.790084 24 C 8.886211 8.031044 7.021780 1.350466 6.880665 25 C 10.310767 9.333740 8.384970 2.445304 5.405554 26 C 11.316153 10.497198 9.465712 3.729498 4.842101 27 C 12.636823 11.718106 10.735613 4.872998 3.516134 28 C 13.046145 11.909816 11.049430 5.079180 2.596202 29 C 12.189217 10.901351 10.142560 4.227392 3.520903 30 C 10.816656 9.581427 8.790882 2.839983 4.846027 31 C 14.452727 13.261086 12.433661 6.480029 1.163294 32 H 2.155990 2.101345 3.132486 8.939835 16.431146 33 H 2.151970 3.247381 2.139342 6.610908 14.086845 34 H 3.978483 4.082892 3.564327 5.888236 13.298818 35 H 6.310841 5.358105 5.899916 7.972731 14.630775 36 H 6.259098 4.756419 4.205118 2.561557 9.743956 37 H 9.228192 8.901099 7.691999 3.348671 7.722028 38 H 11.163919 10.551978 9.429928 4.086397 5.641204 39 H 13.437461 12.619466 11.587477 5.836883 3.494074 40 H 12.684888 11.249363 10.600023 4.864816 3.501696 41 H 10.217356 8.841168 8.158369 2.473256 5.665537 42 H 4.222740 2.500019 2.053893 4.773005 11.990234 43 H 4.024065 3.252600 2.086968 4.577727 11.869804 11 12 13 14 15 11 C 0.000000 12 C 2.095689 0.000000 13 C 3.474052 2.532485 0.000000 14 C 4.291622 3.243179 1.556202 0.000000 15 C 4.030504 3.651537 2.551271 1.574374 0.000000 16 C 4.087712 3.744761 3.552526 2.577816 1.399956 17 C 4.483522 4.694686 4.688626 3.855052 2.409698 18 C 4.872881 5.478711 5.081217 4.388085 2.814664 19 C 4.762227 5.350957 4.392254 3.841144 2.391625 20 C 4.354412 4.534519 3.147621 2.587475 1.398107 21 C 5.651196 4.646833 2.516712 1.479987 2.468727 22 C 6.820544 5.529042 3.570745 2.578602 3.684341 23 C 8.847600 7.217148 5.638128 4.771527 5.951063 24 C 9.029728 7.634992 5.688816 4.817732 5.855058 25 C 10.389789 9.064567 7.009693 6.184210 7.126781 26 C 11.503927 10.037191 8.116956 7.328123 8.355078 27 C 12.768662 11.363863 9.357734 8.587091 9.548253 28 C 13.035080 11.811490 9.637792 8.870046 9.689275 29 C 12.067163 11.001647 8.728561 7.954680 8.656034 30 C 10.723857 9.627478 7.386659 6.579676 7.323950 31 C 14.408936 13.223084 11.013451 10.265934 11.043172 32 H 1.080985 3.137817 4.461300 5.244303 4.774330 33 H 3.156024 1.079670 2.862183 3.350352 4.053198 34 H 4.251662 3.494755 3.773008 2.796165 2.175694 35 H 5.633850 6.421965 6.151216 5.471596 3.897353 36 H 5.928933 5.263677 2.944450 2.194728 2.694551 37 H 9.685779 7.945718 6.550962 5.722583 6.917860 38 H 11.477665 9.867404 8.143384 7.377800 8.504574 39 H 13.637257 12.148344 10.229351 9.477624 10.488583 40 H 12.455394 11.543710 9.192642 8.444188 9.013277 41 H 10.017429 9.084156 6.767681 5.961557 6.568972 42 H 3.754363 3.352393 1.087726 2.179114 2.835429 43 H 4.141270 2.809234 1.093206 2.157970 3.487232 16 17 18 19 20 16 C 0.000000 17 C 1.390905 0.000000 18 C 2.438644 1.402283 0.000000 19 C 2.754642 2.365395 1.374103 0.000000 20 C 2.408261 2.756364 2.408577 1.364485 0.000000 21 C 3.605317 4.759726 5.068012 4.310993 3.027629 22 C 4.599871 5.802210 6.228749 5.568127 4.349365 23 C 6.600644 7.836366 8.438787 7.922751 6.758005 24 C 6.692873 7.827630 8.205935 7.530581 6.394150 25 C 8.000629 9.053893 9.313980 8.576221 7.505069 26 C 9.153501 10.248819 10.597736 9.915125 8.829860 27 C 10.377580 11.414368 11.674458 10.948719 9.912973 28 C 10.595397 11.529051 11.623175 10.816717 9.860936 29 C 9.621678 10.485659 10.469343 9.606538 8.696833 30 C 8.290902 9.208179 9.259769 8.416785 7.445524 31 C 11.956609 12.844973 12.878414 12.052482 11.144623 32 H 4.730305 4.837096 5.058711 5.041049 4.892303 33 H 4.080291 5.183553 6.122603 6.041382 5.134452 34 H 1.082030 2.131049 3.403416 3.834729 3.403272 35 H 3.408217 2.153692 1.087655 2.175898 3.406397 36 H 3.984790 4.923080 4.925165 3.945900 2.712717 37 H 7.467766 8.711237 9.390213 8.939411 7.789529 38 H 9.215931 10.380007 10.861777 10.257355 9.131467 39 H 11.274334 12.338868 12.656891 11.965304 10.915565 40 H 10.016242 10.779857 10.625881 9.710215 8.891452 41 H 7.594373 8.437787 8.379765 7.478541 6.551303 42 H 4.042768 4.995381 5.088468 4.156948 2.921849 43 H 4.413175 5.643555 6.129292 5.455260 4.174262 21 22 23 24 25 21 C 0.000000 22 C 1.387334 0.000000 23 C 3.825610 2.452991 0.000000 24 C 3.551915 2.240900 1.397199 0.000000 25 C 4.825328 3.620060 2.553924 1.475332 0.000000 26 C 6.051048 4.755215 3.030714 2.516554 1.404960 27 C 7.248594 6.012646 4.417153 3.789186 2.429477 28 C 7.443227 6.357579 5.233091 4.284486 2.809357 29 C 6.488442 5.562333 4.975541 3.769000 2.428471 30 C 5.120966 4.174811 3.796796 2.487606 1.405561 31 C 8.824515 7.773924 6.640779 5.717376 4.242264 32 H 6.569601 7.792348 9.880130 10.013813 11.351783 33 H 4.662536 5.298348 6.674593 7.268220 8.722642 34 H 3.921085 4.694910 6.407271 6.723298 8.097130 35 H 6.103192 7.231157 9.401840 9.136038 10.187909 36 H 1.083171 2.089337 4.485644 3.888486 4.938782 37 H 4.873534 3.516165 1.080547 2.229226 2.936369 38 H 6.236176 4.872806 2.727816 2.751046 2.167472 39 H 8.185975 6.904505 5.074223 4.665670 3.413133 40 H 6.965657 6.200484 5.919978 4.637173 3.412280 41 H 4.484415 3.776973 4.066121 2.674123 2.149424 42 H 2.708673 3.879314 6.088559 5.900556 7.093738 43 H 2.804404 3.488833 5.207582 5.396767 6.719685 26 27 28 29 30 26 C 0.000000 27 C 1.388503 0.000000 28 C 2.418030 1.404914 0.000000 29 C 2.792840 2.429535 1.405106 0.000000 30 C 2.419534 2.795011 2.419287 1.388313 0.000000 31 C 3.727721 2.458381 1.432909 2.461152 3.730216 32 H 12.499321 13.745658 13.959941 12.946407 11.618900 33 H 9.583995 10.941230 11.505343 10.803605 9.427797 34 H 9.140325 10.419829 10.775213 9.911299 8.559021 35 H 11.475136 12.509053 12.400763 11.223557 10.064939 36 H 6.269838 7.340509 7.331129 6.231765 4.932845 37 H 2.894423 4.228979 5.277471 5.304451 4.312243 38 H 1.084757 2.132756 3.393319 3.877436 3.409677 39 H 2.151263 1.084452 2.158532 3.411101 3.879441 40 H 3.877379 3.410883 2.158332 1.084556 2.150548 41 H 3.397526 3.878472 3.405062 2.150354 1.083534 42 H 8.279025 9.433810 9.568999 8.565760 7.279601 43 H 7.706910 8.968001 9.359541 8.567860 7.240114 31 32 33 34 35 31 C 0.000000 32 H 15.318421 0.000000 33 H 12.929338 4.169898 0.000000 34 H 12.164134 4.975063 3.586467 0.000000 35 H 13.615092 5.652078 7.089083 4.277184 0.000000 36 H 8.649317 6.748886 5.451421 4.537689 5.904737 37 H 6.612755 10.734927 7.298993 7.169777 10.341538 38 H 4.589237 12.506057 9.310108 9.077588 11.770863 39 H 2.676482 14.634672 11.661068 11.251246 13.497361 40 H 2.680207 13.281820 11.432649 10.405334 11.318710 41 H 4.608648 10.865095 8.993677 7.973644 9.164846 42 H 10.895019 4.597298 3.851712 4.497013 6.119397 43 H 10.739771 5.169643 2.807027 4.442776 7.206682 36 37 38 39 40 36 H 0.000000 37 H 5.563936 0.000000 38 H 6.625468 2.232620 0.000000 39 H 8.342146 4.676824 2.457340 0.000000 40 H 6.552948 6.327971 4.961934 4.304826 0.000000 41 H 4.122050 4.791340 4.302237 4.962913 2.484516 42 H 2.721762 7.062225 8.431248 10.354594 8.919868 43 H 3.386170 6.035567 7.638572 9.775279 9.118967 41 42 43 41 H 0.000000 42 H 6.564363 0.000000 43 H 6.751768 1.787785 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): 0.3319743 0.0572773 0.0543290 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 2799.1029661962 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2799.0546381257 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27449.chk" B after Tr= 0.000006 -0.000004 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. SCF Done: E(RB3LYP) = -1754.77273048 A.U. after 5 cycles NFock= 5 Conv=0.11D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000285 0.000000027 -0.000000001 2 9 -0.000000023 -0.000000432 -0.000000014 3 9 -0.000000357 0.000000003 -0.000000101 4 8 0.000000155 0.000000003 0.000000040 5 1 0.000000271 -0.000000082 0.000000054 6 7 0.000000154 0.000000192 0.000000049 7 7 -0.000000083 0.000000223 -0.000000040 8 7 0.000000029 0.000000198 -0.000000027 9 7 -0.000000005 -0.000000026 -0.000000010 10 7 -0.000000165 -0.000000022 -0.000000005 11 6 -0.000000005 0.000000199 -0.000000006 12 6 0.000000183 0.000000171 0.000000024 13 6 0.000000019 0.000000225 0.000000039 14 6 -0.000000033 0.000000030 0.000000027 15 6 -0.000000094 -0.000000006 -0.000000062 16 6 0.000000034 -0.000000186 0.000000045 17 6 -0.000000062 -0.000000324 0.000000020 18 6 -0.000000251 -0.000000307 -0.000000063 19 6 -0.000000264 -0.000000194 0.000000014 20 6 -0.000000220 -0.000000117 -0.000000043 21 6 -0.000000040 0.000000032 0.000000021 22 6 0.000000082 0.000000062 -0.000000034 23 6 0.000000259 0.000000030 0.000000069 24 6 0.000000089 0.000000080 0.000000067 25 6 0.000000048 0.000000036 -0.000000003 26 6 0.000000162 0.000000029 0.000000007 27 6 0.000000101 0.000000016 0.000000041 28 6 -0.000000059 0.000000008 -0.000000027 29 6 -0.000000164 -0.000000045 -0.000000058 30 6 -0.000000118 -0.000000038 -0.000000013 31 6 -0.000000104 -0.000000048 -0.000000054 32 1 -0.000000073 0.000000189 -0.000000014 33 1 0.000000282 0.000000228 0.000000049 34 1 0.000000137 -0.000000189 0.000000033 35 1 -0.000000321 -0.000000389 -0.000000072 36 1 -0.000000153 -0.000000003 -0.000000042 37 1 0.000000358 -0.000000019 0.000000108 38 1 0.000000292 0.000000020 0.000000058 39 1 0.000000192 0.000000014 0.000000050 40 1 -0.000000294 -0.000000069 -0.000000062 41 1 -0.000000202 -0.000000051 -0.000000024 42 1 -0.000000125 0.000000232 -0.000000038 43 1 0.000000082 0.000000300 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000432 RMS 0.000000144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000019 Search for a local minimum. Step number 40 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 40 Trust test= 0.00D+00 RLast= 1.41D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 -1 -1 0 0 Eigenvalues --- 0.00110 0.00325 0.00544 0.00611 0.00731 Eigenvalues --- 0.01041 0.01295 0.01457 0.01502 0.01731 Eigenvalues --- 0.01772 0.01835 0.01930 0.01977 0.02013 Eigenvalues --- 0.02016 0.02024 0.02083 0.02092 0.02129 Eigenvalues --- 0.02135 0.02153 0.02163 0.02172 0.02191 Eigenvalues --- 0.02274 0.02309 0.02350 0.02403 0.02533 Eigenvalues --- 0.02951 0.03711 0.04340 0.05080 0.05335 Eigenvalues --- 0.05520 0.05730 0.07061 0.07260 0.07643 Eigenvalues --- 0.07797 0.08243 0.09387 0.12791 0.14542 Eigenvalues --- 0.15063 0.15398 0.15848 0.15990 0.16001 Eigenvalues --- 0.16008 0.16020 0.16037 0.16132 0.16411 Eigenvalues --- 0.17216 0.18211 0.20101 0.22038 0.22618 Eigenvalues --- 0.22979 0.23451 0.23798 0.23861 0.24000 Eigenvalues --- 0.24111 0.24570 0.24857 0.24894 0.24987 Eigenvalues --- 0.25046 0.25350 0.25843 0.25914 0.26275 Eigenvalues --- 0.26427 0.29437 0.31152 0.32089 0.33922 Eigenvalues --- 0.34390 0.34984 0.35135 0.35352 0.35396 Eigenvalues --- 0.35428 0.35477 0.35551 0.35660 0.35862 Eigenvalues --- 0.35933 0.36190 0.37292 0.38401 0.39742 Eigenvalues --- 0.40551 0.40899 0.41388 0.41726 0.42186 Eigenvalues --- 0.43418 0.44570 0.44770 0.44911 0.45116 Eigenvalues --- 0.45657 0.46196 0.46369 0.46662 0.47785 Eigenvalues --- 0.49809 0.50934 0.51209 0.52037 0.52950 Eigenvalues --- 0.53065 0.53925 0.55038 0.56032 0.57006 Eigenvalues --- 0.62334 0.84017 1.25728 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-3.42107726D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.09857181D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001699 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 3.39877 -0.00000 0.00000 0.00000 0.00000 3.39877 R2 3.23320 0.00000 0.00000 0.00000 0.00000 3.23320 R3 2.54830 0.00000 0.00000 0.00000 0.00000 2.54830 R4 2.58685 -0.00000 0.00000 -0.00000 -0.00000 2.58685 R5 1.83015 -0.00000 0.00000 -0.00000 -0.00000 1.83015 R6 2.69173 -0.00000 0.00000 0.00000 0.00000 2.69173 R7 2.58199 0.00000 0.00000 -0.00000 -0.00000 2.58199 R8 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R9 2.57691 0.00000 0.00000 0.00000 0.00000 2.57691 R10 2.50140 -0.00000 0.00000 0.00000 0.00000 2.50140 R11 2.56284 -0.00000 0.00000 0.00000 0.00000 2.56284 R12 2.72967 0.00000 0.00000 0.00000 0.00000 2.72967 R13 2.53453 -0.00000 0.00000 0.00000 0.00000 2.53453 R14 2.55201 -0.00000 0.00000 -0.00000 -0.00000 2.55201 R15 2.19831 0.00000 0.00000 0.00000 0.00000 2.19831 R16 2.04277 -0.00000 0.00000 -0.00000 -0.00000 2.04277 R17 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 R18 2.94079 0.00000 0.00000 0.00000 0.00000 2.94079 R19 2.05551 -0.00000 0.00000 -0.00000 -0.00000 2.05551 R20 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R21 2.97514 -0.00000 0.00000 -0.00000 -0.00000 2.97514 R22 2.79677 -0.00000 0.00000 0.00000 0.00000 2.79677 R23 2.64553 -0.00000 0.00000 -0.00000 -0.00000 2.64553 R24 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R25 2.62843 -0.00000 0.00000 0.00000 0.00000 2.62843 R26 2.04474 -0.00000 0.00000 -0.00000 -0.00000 2.04474 R27 2.64993 0.00000 0.00000 0.00000 0.00000 2.64993 R28 2.59668 0.00000 0.00000 0.00000 0.00000 2.59668 R29 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 R30 2.57850 -0.00000 0.00000 -0.00000 -0.00000 2.57850 R31 2.62168 -0.00000 0.00000 -0.00000 -0.00000 2.62168 R32 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R33 2.64032 0.00000 0.00000 0.00000 0.00000 2.64032 R34 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R35 2.78797 -0.00000 0.00000 -0.00000 -0.00000 2.78797 R36 2.65499 -0.00000 0.00000 -0.00000 -0.00000 2.65499 R37 2.65613 -0.00000 0.00000 -0.00000 -0.00000 2.65613 R38 2.62389 0.00000 0.00000 0.00000 0.00000 2.62389 R39 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R40 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R41 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R42 2.65526 -0.00000 0.00000 0.00000 0.00000 2.65526 R43 2.70781 -0.00000 0.00000 0.00000 0.00000 2.70781 R44 2.62353 -0.00000 0.00000 -0.00000 -0.00000 2.62353 R45 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 A1 1.54725 -0.00000 0.00000 -0.00000 -0.00000 1.54725 A2 1.89485 -0.00000 0.00000 -0.00000 -0.00000 1.89485 A3 1.78903 0.00000 0.00000 0.00000 0.00000 1.78903 A4 1.78196 -0.00000 0.00000 -0.00000 -0.00000 1.78196 A5 1.91252 0.00000 0.00000 0.00000 0.00000 1.91252 A6 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A7 2.25873 -0.00000 0.00000 -0.00000 -0.00000 2.25873 A8 1.96730 0.00000 0.00000 -0.00000 -0.00000 1.96730 A9 2.01431 0.00000 0.00000 0.00000 0.00000 2.01431 A10 2.14840 -0.00000 0.00000 -0.00000 -0.00000 2.14840 A11 2.12046 -0.00000 0.00000 -0.00000 -0.00000 2.12046 A12 1.92682 0.00000 0.00000 -0.00000 -0.00000 1.92682 A13 2.21897 0.00000 0.00000 0.00000 0.00000 2.21897 A14 2.13736 -0.00000 0.00000 -0.00000 -0.00000 2.13736 A15 1.95024 0.00000 0.00000 0.00000 0.00000 1.95024 A16 1.87752 0.00000 0.00000 0.00000 0.00000 1.87752 A17 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A18 1.91538 0.00000 0.00000 -0.00000 -0.00000 1.91538 A19 1.88142 0.00000 0.00000 0.00000 0.00000 1.88142 A20 1.92189 0.00000 0.00000 0.00000 0.00000 1.92189 A21 1.82577 -0.00000 0.00000 -0.00000 -0.00000 1.82577 A22 1.94329 0.00000 0.00000 0.00000 0.00000 1.94329 A23 1.95417 0.00000 0.00000 -0.00000 -0.00000 1.95417 A24 1.90527 -0.00000 0.00000 -0.00000 -0.00000 1.90527 A25 1.95387 -0.00000 0.00000 -0.00000 -0.00000 1.95387 A26 1.88170 0.00000 0.00000 0.00000 0.00000 1.88170 A27 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A28 2.11034 -0.00000 0.00000 -0.00000 -0.00000 2.11034 A29 2.07324 0.00000 0.00000 0.00000 0.00000 2.07324 A30 2.08403 -0.00000 0.00000 0.00000 0.00000 2.08403 A31 2.12835 0.00000 0.00000 -0.00000 -0.00000 2.12834 A32 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A33 2.07007 0.00000 0.00000 0.00000 0.00000 2.07007 A34 2.08856 0.00000 0.00000 -0.00000 -0.00000 2.08856 A35 2.12291 -0.00000 0.00000 0.00000 0.00000 2.12291 A36 2.03941 -0.00000 0.00000 -0.00000 -0.00000 2.03941 A37 2.08074 0.00000 0.00000 0.00000 0.00000 2.08074 A38 2.16094 0.00000 0.00000 0.00000 0.00000 2.16094 A39 2.14960 -0.00000 0.00000 0.00000 0.00000 2.14960 A40 2.07036 -0.00000 0.00000 -0.00000 -0.00000 2.07036 A41 2.11819 0.00000 0.00000 -0.00000 -0.00000 2.11819 A42 2.09308 0.00000 0.00000 0.00000 0.00000 2.09308 A43 2.23586 -0.00000 0.00000 -0.00000 -0.00000 2.23586 A44 2.04121 0.00000 0.00000 0.00000 0.00000 2.04121 A45 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0.01152 D27 -3.08368 0.00000 0.00000 0.00000 0.00000 -3.08368 D28 -0.01410 -0.00000 0.00000 -0.00000 -0.00000 -0.01410 D29 3.14089 -0.00000 0.00000 0.00000 0.00000 3.14089 D30 1.17462 -0.00000 0.00000 -0.00000 -0.00000 1.17462 D31 -0.90683 -0.00000 0.00000 -0.00000 -0.00000 -0.90683 D32 -2.98882 -0.00000 0.00000 -0.00000 -0.00000 -2.98882 D33 -3.02742 0.00000 0.00000 -0.00000 -0.00000 -3.02742 D34 1.17431 -0.00000 0.00000 -0.00000 -0.00000 1.17431 D35 -0.90768 -0.00000 0.00000 -0.00000 -0.00000 -0.90768 D36 -0.93420 0.00000 0.00000 -0.00000 -0.00000 -0.93420 D37 -3.01565 -0.00000 0.00000 -0.00000 -0.00000 -3.01565 D38 1.18554 -0.00000 0.00000 -0.00000 -0.00000 1.18554 D39 -0.08401 0.00000 0.00000 -0.00000 -0.00000 -0.08401 D40 -3.12214 0.00000 0.00000 -0.00000 -0.00000 -3.12214 D41 1.92296 -0.00000 0.00000 -0.00000 -0.00000 1.92296 D42 -1.11517 -0.00000 0.00000 -0.00000 -0.00000 -1.11517 D43 -2.23402 -0.00000 0.00000 -0.00000 -0.00000 -2.23402 D44 1.01104 -0.00000 0.00000 -0.00000 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0.00000 0.00260 D100 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D101 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D102 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 D103 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 D104 -3.14093 -0.00000 0.00000 0.00000 0.00000 -3.14093 D105 -3.13939 0.00000 0.00000 0.00000 0.00000 -3.13938 D106 0.00156 -0.00000 0.00000 0.00000 0.00000 0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.993305D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.208047 5.309852 7.774258 2 9 0 -0.100076 7.436043 1.226483 3 9 0 2.961878 10.161402 4.845383 4 8 0 2.660664 5.909027 5.050526 5 1 0 1.706638 5.742397 5.046678 6 7 0 4.935981 6.140562 1.563497 7 7 0 4.867226 8.182329 2.562314 8 7 0 4.705167 7.188491 3.481844 9 7 0 1.855292 7.698320 8.789253 10 7 0 -0.101729 9.184263 16.008918 11 6 0 5.005101 7.499258 1.436907 12 6 0 4.737763 5.983897 2.859625 13 6 0 4.390206 7.502693 4.856107 14 6 0 2.875430 7.313027 5.158176 15 6 0 2.032338 8.105175 4.090305 16 6 0 1.286023 7.410456 3.131004 17 6 0 0.620522 8.120958 2.137571 18 6 0 0.623479 9.522938 2.108537 19 6 0 1.399197 10.161457 3.045935 20 6 0 2.110465 9.498374 4.003138 21 6 0 2.509536 7.828008 6.496562 22 6 0 2.180743 7.102602 7.632509 23 6 0 1.777696 5.474002 9.422028 24 6 0 1.639462 6.815317 9.787994 25 6 0 1.272057 7.303367 11.130910 26 6 0 1.173679 6.436040 12.231810 27 6 0 0.820718 6.915169 13.486320 28 6 0 0.559476 8.283926 13.665317 29 6 0 0.660212 9.160172 12.571531 30 6 0 1.013378 8.671799 11.320860 31 6 0 0.194724 8.781862 14.958470 32 1 0 5.166958 7.996424 0.490780 33 1 0 4.606438 5.053354 3.391160 34 1 0 1.267927 6.329260 3.092584 35 1 0 -0.022826 10.040733 1.403434 36 1 0 2.495684 8.903835 6.621718 37 1 0 1.632243 4.600541 10.041296 38 1 0 1.383110 5.377641 12.119435 39 1 0 0.748683 6.239503 14.331497 40 1 0 0.460007 10.216996 12.710465 41 1 0 1.093539 9.341871 10.473143 42 1 0 4.672461 8.538816 5.029109 43 1 0 4.949484 6.843846 5.525606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.260955 0.000000 3 F 5.717001 5.468051 0.000000 4 O 2.825347 4.957496 4.267962 0.000000 5 H 2.806812 4.552641 4.598234 0.968476 0.000000 6 N 6.834124 5.210923 5.552928 4.170137 4.766523 7 N 6.518183 5.197642 3.572043 4.028401 4.702622 8 N 5.309398 5.313972 3.706278 2.877114 3.678460 9 N 2.619051 7.815865 4.779688 4.222354 4.225471 10 N 9.389130 14.885451 11.617444 11.766238 11.631309 11 C 7.264917 5.109903 4.783250 4.591673 5.195851 12 C 5.568430 5.308538 4.954650 3.019933 3.745563 13 C 4.252760 5.774188 3.018107 2.359848 3.215042 14 C 3.361843 4.932239 2.866802 1.424405 1.960966 15 C 4.627765 3.632685 2.379549 2.477879 2.569718 16 C 5.179041 2.355658 3.649012 2.797944 2.574713 17 C 6.495752 1.348500 4.120389 4.188093 3.911536 18 C 7.236113 2.378378 3.655964 5.085840 4.909012 19 C 6.822708 3.603624 2.383272 4.867530 4.860616 20 C 5.636894 4.104816 1.368900 3.779306 3.919109 21 C 2.839808 5.893848 2.894085 2.407561 2.663942 22 C 1.798552 6.808119 4.211235 2.884715 2.959975 23 C 1.710934 8.633805 6.657303 4.480950 4.384150 24 C 2.577760 8.758468 6.113466 4.930296 4.861661 25 C 4.014635 9.999902 7.108566 6.390891 6.296298 26 C 4.712535 11.123833 8.463763 7.352531 7.238184 27 C 6.093388 12.305396 9.475673 8.692545 8.566668 28 C 6.802020 12.485131 9.332078 9.179856 9.058492 29 C 6.343074 11.500469 8.123638 8.434292 8.330643 30 C 5.030736 10.230509 6.924404 7.047237 6.958977 31 C 8.229291 13.800927 10.575197 10.606667 10.477015 32 H 8.307940 5.347610 5.339670 5.606248 6.149037 33 H 5.002960 5.702132 5.559811 2.696610 3.409451 34 H 4.882733 2.564905 4.541705 2.439231 2.086950 35 H 8.242901 2.611837 4.557415 6.129714 5.894063 36 H 3.785207 6.164491 2.225798 3.385962 3.619121 37 H 2.444205 9.420293 7.725841 5.260948 5.124020 38 H 4.423312 11.184510 8.848090 7.203055 7.089542 39 H 6.781695 13.186868 10.500756 9.481630 9.347334 40 H 7.176479 11.829169 8.253603 9.059590 8.961572 41 H 4.978281 9.516176 5.986151 6.606442 6.540537 42 H 4.902589 6.201063 2.364875 3.311129 4.076319 43 H 3.863295 6.658169 3.926762 2.517595 3.458123 6 7 8 9 10 6 N 0.000000 7 N 2.274021 0.000000 8 N 2.198064 1.363640 0.000000 9 N 8.008046 6.934031 6.045685 0.000000 10 N 15.598488 14.370301 13.565285 7.626370 0.000000 11 C 1.366329 1.323682 2.090048 8.001120 15.532625 12 C 1.320523 2.222219 1.356195 6.812370 14.372437 13 C 3.604796 2.439456 1.444481 4.683342 12.140442 14 C 4.306073 3.385475 2.484661 3.791286 11.406296 15 C 4.321528 3.221382 2.890424 4.719851 12.156151 16 C 4.170360 3.707319 3.444257 5.694095 13.073366 17 C 4.782752 4.268334 4.400102 6.778507 13.930777 18 C 5.507740 4.473537 4.898550 7.034100 13.923406 19 C 5.556443 4.022197 4.467436 6.265842 13.086123 20 C 5.020985 3.377526 3.512804 5.119786 12.211929 21 C 5.750673 4.600278 3.783953 2.387737 9.957060 22 C 6.734223 5.838654 4.858818 1.341215 8.927890 23 C 8.495621 7.995994 6.840713 2.313875 7.790083 24 C 8.886207 8.031042 7.021776 1.350466 6.880665 25 C 10.310764 9.333738 8.384966 2.445304 5.405554 26 C 11.316145 10.497189 9.465701 3.729497 4.842101 27 C 12.636816 11.718099 10.735604 4.872998 3.516134 28 C 13.046143 11.909816 11.049428 5.079180 2.596202 29 C 12.189219 10.901357 10.142564 4.227394 3.520903 30 C 10.816659 9.581433 8.790886 2.839985 4.846026 31 C 14.452726 13.261086 12.433659 6.480029 1.163294 32 H 2.155990 2.101345 3.132486 8.939835 16.431148 33 H 2.151970 3.247381 2.139341 6.610904 14.086840 34 H 3.978483 4.082892 3.564326 5.888239 13.298823 35 H 6.310841 5.358104 5.899915 7.972738 14.630787 36 H 6.259100 4.756422 4.205120 2.561557 9.743958 37 H 9.228187 8.901096 7.691994 3.348671 7.722025 38 H 11.163905 10.551962 9.429911 4.086394 5.641205 39 H 13.437450 12.619455 11.587464 5.836882 3.494074 40 H 12.684895 11.249375 10.600032 4.864818 3.501696 41 H 10.217364 8.841181 8.158380 2.473259 5.665537 42 H 4.222740 2.500019 2.053893 4.773003 11.990234 43 H 4.024065 3.252600 2.086968 4.577723 11.869799 11 12 13 14 15 11 C 0.000000 12 C 2.095689 0.000000 13 C 3.474052 2.532485 0.000000 14 C 4.291623 3.243179 1.556202 0.000000 15 C 4.030506 3.651537 2.551270 1.574374 0.000000 16 C 4.087712 3.744760 3.552526 2.577816 1.399956 17 C 4.483523 4.694686 4.688625 3.855052 2.409698 18 C 4.872882 5.478711 5.081216 4.388085 2.814665 19 C 4.762229 5.350958 4.392253 3.841143 2.391625 20 C 4.354415 4.534520 3.147621 2.587475 1.398107 21 C 5.651197 4.646833 2.516712 1.479987 2.468727 22 C 6.820543 5.529039 3.570743 2.578602 3.684343 23 C 8.847596 7.217142 5.638123 4.771527 5.951066 24 C 9.029726 7.634987 5.688812 4.817732 5.855061 25 C 10.389788 9.064562 7.009689 6.184210 7.126784 26 C 11.503919 10.037180 8.116944 7.328121 8.355083 27 C 12.768656 11.363853 9.357724 8.587090 9.548258 28 C 13.035079 11.811486 9.637789 8.870047 9.689279 29 C 12.067169 11.001649 8.728566 7.954682 8.656036 30 C 10.723862 9.627480 7.386663 6.579678 7.323952 31 C 14.408937 13.223081 11.013449 10.265934 11.043176 32 H 1.080985 3.137817 4.461300 5.244304 4.774332 33 H 3.156024 1.079670 2.862183 3.350352 4.053198 34 H 4.251662 3.494754 3.773007 2.796164 2.175694 35 H 5.633850 6.421964 6.151215 5.471596 3.897353 36 H 5.928936 5.263678 2.944451 2.194728 2.694551 37 H 9.685775 7.945712 6.550956 5.722583 6.917863 38 H 11.477651 9.867387 8.143365 7.377795 8.504579 39 H 13.637247 12.148331 10.229337 9.477622 10.488590 40 H 12.455404 11.543717 9.192651 8.444192 9.013278 41 H 10.017440 9.084163 6.767694 5.961561 6.568971 42 H 3.754363 3.352393 1.087726 2.179114 2.835428 43 H 4.141270 2.809234 1.093206 2.157970 3.487232 16 17 18 19 20 16 C 0.000000 17 C 1.390905 0.000000 18 C 2.438644 1.402283 0.000000 19 C 2.754642 2.365395 1.374103 0.000000 20 C 2.408261 2.756364 2.408577 1.364485 0.000000 21 C 3.605318 4.759727 5.068014 4.310993 3.027630 22 C 4.599874 5.802214 6.228753 5.568130 4.349367 23 C 6.600650 7.836374 8.438795 7.922756 6.758008 24 C 6.692878 7.827638 8.205942 7.530587 6.394153 25 C 8.000635 9.053900 9.313988 8.576227 7.505073 26 C 9.153511 10.248834 10.597750 9.915134 8.829864 27 C 10.377590 11.414382 11.674473 10.948729 9.912978 28 C 10.595403 11.529059 11.623184 10.816724 9.860941 29 C 9.621679 10.485660 10.469346 9.606543 8.696837 30 C 8.290902 9.208179 9.259771 8.416788 7.445527 31 C 11.956614 12.844981 12.878424 12.052490 11.144628 32 H 4.730306 4.837097 5.058713 5.041052 4.892306 33 H 4.080290 5.183552 6.122603 6.041382 5.134453 34 H 1.082030 2.131049 3.403416 3.834729 3.403272 35 H 3.408217 2.153692 1.087655 2.175898 3.406397 36 H 3.984790 4.923079 4.925165 3.945900 2.712717 37 H 7.467772 8.711245 9.390222 8.939417 7.789532 38 H 9.215945 10.380026 10.861796 10.257366 9.131471 39 H 11.274347 12.338887 12.656910 11.965316 10.915571 40 H 10.016239 10.779853 10.625880 9.710217 8.891455 41 H 7.594367 8.437780 8.379760 7.478541 6.551305 42 H 4.042767 4.995379 5.088467 4.156947 2.921848 43 H 4.413175 5.643555 6.129291 5.455259 4.174261 21 22 23 24 25 21 C 0.000000 22 C 1.387334 0.000000 23 C 3.825610 2.452991 0.000000 24 C 3.551914 2.240900 1.397199 0.000000 25 C 4.825328 3.620060 2.553924 1.475332 0.000000 26 C 6.051046 4.755213 3.030714 2.516554 1.404960 27 C 7.248593 6.012645 4.417152 3.789186 2.429477 28 C 7.443228 6.357579 5.233090 4.284485 2.809356 29 C 6.488445 5.562334 4.975540 3.769000 2.428471 30 C 5.120969 4.174812 3.796795 2.487606 1.405561 31 C 8.824515 7.773924 6.640777 5.717376 4.242264 32 H 6.569602 7.792348 9.880127 10.013812 11.351782 33 H 4.662534 5.298344 6.674586 7.268214 8.722636 34 H 3.921085 4.694913 6.407277 6.723303 8.097135 35 H 6.103193 7.231162 9.401849 9.136047 10.187919 36 H 1.083171 2.089336 4.485644 3.888486 4.938783 37 H 4.873534 3.516165 1.080548 2.229226 2.936368 38 H 6.236172 4.872804 2.727817 2.751045 2.167471 39 H 8.185973 6.904504 5.074223 4.665669 3.413133 40 H 6.965660 6.200486 5.919976 4.637173 3.412280 41 H 4.484420 3.776975 4.066119 2.674123 2.149424 42 H 2.708673 3.879312 6.088554 5.900552 7.093734 43 H 2.804403 3.488828 5.207573 5.396759 6.719678 26 27 28 29 30 26 C 0.000000 27 C 1.388503 0.000000 28 C 2.418030 1.404914 0.000000 29 C 2.792840 2.429535 1.405106 0.000000 30 C 2.419534 2.795011 2.419287 1.388313 0.000000 31 C 3.727721 2.458381 1.432909 2.461152 3.730216 32 H 12.499314 13.745653 13.959942 12.946414 11.618906 33 H 9.583984 10.941219 11.505337 10.803605 9.427797 34 H 9.140336 10.419838 10.775217 9.911298 8.559019 35 H 11.475154 12.509071 12.400775 11.223561 10.064941 36 H 6.269836 7.340508 7.331130 6.231769 4.932849 37 H 2.894423 4.228979 5.277469 5.304448 4.312240 38 H 1.084757 2.132756 3.393319 3.877436 3.409677 39 H 2.151263 1.084452 2.158532 3.411101 3.879441 40 H 3.877379 3.410884 2.158332 1.084556 2.150548 41 H 3.397526 3.878473 3.405062 2.150354 1.083534 42 H 8.279013 9.433800 9.568997 8.565767 7.279609 43 H 7.706892 8.967985 9.359535 8.567864 7.240118 31 32 33 34 35 31 C 0.000000 32 H 15.318423 0.000000 33 H 12.929333 4.169898 0.000000 34 H 12.164139 4.975063 3.586466 0.000000 35 H 13.615105 5.652079 7.089083 4.277185 0.000000 36 H 8.649319 6.748889 5.451421 4.537688 5.904738 37 H 6.612753 10.734924 7.298985 7.169784 10.341548 38 H 4.589237 12.506044 9.310091 9.077604 11.770886 39 H 2.676482 14.634663 11.661054 11.251259 13.497384 40 H 2.680207 13.281831 11.432652 10.405329 11.318708 41 H 4.608648 10.865107 8.993682 7.973637 9.164841 42 H 10.895018 4.597298 3.851712 4.497012 6.119395 43 H 10.739766 5.169643 2.807027 4.442775 7.206682 36 37 38 39 40 36 H 0.000000 37 H 5.563936 0.000000 38 H 6.625462 2.232625 0.000000 39 H 8.342144 4.676825 2.457340 0.000000 40 H 6.552954 6.327967 4.961934 4.304826 0.000000 41 H 4.122058 4.791336 4.302237 4.962913 2.484516 42 H 2.721765 7.062221 8.431227 10.354579 8.919882 43 H 3.386171 6.035558 7.638545 9.775258 9.118977 41 42 43 41 H 0.000000 42 H 6.564380 0.000000 43 H 6.751782 1.787785 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): 0.3319745 0.0572773 0.0543290 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 2799.1028705872 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2799.0545425101 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27449.chk" B after Tr= -0.000023 0.000013 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1754.77273048 A.U. after 5 cycles NFock= 5 Conv=0.20D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000281 0.000000009 0.000000044 2 9 -0.000000009 -0.000000417 0.000000007 3 9 -0.000000317 0.000000039 -0.000000072 4 8 0.000000189 0.000000027 0.000000044 5 1 0.000000210 -0.000000111 0.000000052 6 7 0.000000139 0.000000204 0.000000023 7 7 -0.000000096 0.000000194 -0.000000024 8 7 0.000000035 0.000000229 0.000000020 9 7 -0.000000011 0.000000021 -0.000000008 10 7 -0.000000158 -0.000000034 -0.000000029 11 6 0.000000002 0.000000185 -0.000000017 12 6 0.000000190 0.000000219 0.000000019 13 6 -0.000000016 0.000000211 -0.000000017 14 6 0.000000044 0.000000046 0.000000007 15 6 -0.000000085 -0.000000061 -0.000000041 16 6 0.000000021 -0.000000204 0.000000029 17 6 -0.000000070 -0.000000300 -0.000000003 18 6 -0.000000241 -0.000000289 -0.000000031 19 6 -0.000000323 -0.000000213 -0.000000070 20 6 -0.000000238 -0.000000099 -0.000000047 21 6 -0.000000021 0.000000040 -0.000000035 22 6 0.000000054 0.000000025 0.000000040 23 6 0.000000250 0.000000001 0.000000064 24 6 0.000000115 0.000000021 0.000000023 25 6 0.000000044 0.000000009 0.000000012 26 6 0.000000157 0.000000009 0.000000035 27 6 0.000000102 0.000000002 0.000000026 28 6 -0.000000062 -0.000000016 -0.000000003 29 6 -0.000000164 -0.000000026 -0.000000038 30 6 -0.000000107 -0.000000029 -0.000000033 31 6 -0.000000111 -0.000000029 -0.000000027 32 1 -0.000000071 0.000000191 -0.000000016 33 1 0.000000288 0.000000190 0.000000060 34 1 0.000000134 -0.000000198 0.000000029 35 1 -0.000000308 -0.000000404 -0.000000051 36 1 -0.000000157 0.000000029 -0.000000035 37 1 0.000000365 0.000000016 0.000000080 38 1 0.000000275 0.000000042 0.000000058 39 1 0.000000184 0.000000022 0.000000040 40 1 -0.000000291 -0.000000050 -0.000000059 41 1 -0.000000194 -0.000000034 -0.000000042 42 1 -0.000000117 0.000000241 -0.000000030 43 1 0.000000089 0.000000291 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000417 RMS 0.000000142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000030 RMS 0.000000007 Search for a local minimum. Step number 41 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 41 DE= 6.37D-12 DEPred=-1.99D-12 R=-3.19D+00 Trust test=-3.19D+00 RLast= 4.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 -1 -1 0 ITU= 0 Eigenvalues --- 0.00122 0.00325 0.00545 0.00604 0.00723 Eigenvalues --- 0.01041 0.01297 0.01457 0.01500 0.01731 Eigenvalues --- 0.01772 0.01841 0.01931 0.01977 0.02011 Eigenvalues --- 0.02017 0.02024 0.02083 0.02093 0.02129 Eigenvalues --- 0.02134 0.02151 0.02162 0.02172 0.02192 Eigenvalues --- 0.02272 0.02309 0.02352 0.02405 0.02535 Eigenvalues --- 0.02962 0.03672 0.04347 0.05069 0.05339 Eigenvalues --- 0.05511 0.05726 0.07071 0.07239 0.07639 Eigenvalues --- 0.07797 0.08258 0.09398 0.12789 0.14534 Eigenvalues --- 0.14966 0.15394 0.15843 0.15991 0.16001 Eigenvalues --- 0.16008 0.16020 0.16037 0.16140 0.16402 Eigenvalues --- 0.17197 0.18157 0.20039 0.22038 0.22610 Eigenvalues --- 0.22979 0.23445 0.23804 0.23865 0.24000 Eigenvalues --- 0.24109 0.24589 0.24858 0.24892 0.24988 Eigenvalues --- 0.25048 0.25321 0.25836 0.25901 0.26250 Eigenvalues --- 0.26463 0.29471 0.31153 0.31983 0.33928 Eigenvalues --- 0.34382 0.34989 0.35122 0.35351 0.35396 Eigenvalues --- 0.35423 0.35477 0.35553 0.35641 0.35864 Eigenvalues --- 0.35929 0.36186 0.37262 0.38092 0.39861 Eigenvalues --- 0.40548 0.40936 0.41416 0.41700 0.42266 Eigenvalues --- 0.43447 0.44501 0.44769 0.44863 0.45083 Eigenvalues --- 0.45663 0.46201 0.46392 0.46663 0.47787 Eigenvalues --- 0.49833 0.50939 0.51208 0.52068 0.52951 Eigenvalues --- 0.53097 0.53872 0.54960 0.55898 0.56926 Eigenvalues --- 0.62207 0.82935 1.25729 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-5.90859622D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.22199610D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000652 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 3.39877 0.00000 0.00000 0.00000 0.00000 3.39877 R2 3.23320 0.00000 0.00000 0.00000 0.00000 3.23320 R3 2.54830 0.00000 0.00000 -0.00000 -0.00000 2.54830 R4 2.58685 -0.00000 0.00000 -0.00000 -0.00000 2.58685 R5 1.83015 0.00000 0.00000 -0.00000 -0.00000 1.83015 R6 2.69173 -0.00000 0.00000 -0.00000 -0.00000 2.69173 R7 2.58199 -0.00000 0.00000 -0.00000 -0.00000 2.58199 R8 2.49543 0.00000 0.00000 -0.00000 -0.00000 2.49543 R9 2.57691 -0.00000 0.00000 -0.00000 -0.00000 2.57691 R10 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R11 2.56284 0.00000 0.00000 0.00000 0.00000 2.56284 R12 2.72967 -0.00000 0.00000 -0.00000 -0.00000 2.72967 R13 2.53453 -0.00000 0.00000 -0.00000 -0.00000 2.53453 R14 2.55201 0.00000 0.00000 0.00000 0.00000 2.55201 R15 2.19831 0.00000 0.00000 0.00000 0.00000 2.19831 R16 2.04277 -0.00000 0.00000 -0.00000 -0.00000 2.04277 R17 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 R18 2.94079 -0.00000 0.00000 -0.00000 -0.00000 2.94079 R19 2.05551 -0.00000 0.00000 -0.00000 -0.00000 2.05550 R20 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R21 2.97514 0.00000 0.00000 0.00000 0.00000 2.97514 R22 2.79677 -0.00000 0.00000 -0.00000 -0.00000 2.79677 R23 2.64553 -0.00000 0.00000 -0.00000 -0.00000 2.64553 R24 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R25 2.62843 -0.00000 0.00000 -0.00000 -0.00000 2.62843 R26 2.04474 -0.00000 0.00000 -0.00000 -0.00000 2.04474 R27 2.64993 -0.00000 0.00000 0.00000 0.00000 2.64993 R28 2.59668 -0.00000 0.00000 -0.00000 -0.00000 2.59668 R29 2.05537 -0.00000 0.00000 -0.00000 -0.00000 2.05537 R30 2.57850 -0.00000 0.00000 -0.00000 -0.00000 2.57850 R31 2.62168 0.00000 0.00000 0.00000 0.00000 2.62168 R32 2.04690 -0.00000 0.00000 0.00000 0.00000 2.04690 R33 2.64032 0.00000 0.00000 0.00000 0.00000 2.64032 R34 2.04194 0.00000 0.00000 -0.00000 -0.00000 2.04194 R35 2.78797 0.00000 0.00000 0.00000 0.00000 2.78797 R36 2.65499 0.00000 0.00000 0.00000 0.00000 2.65499 R37 2.65613 -0.00000 0.00000 0.00000 0.00000 2.65613 R38 2.62389 0.00000 0.00000 -0.00000 -0.00000 2.62389 R39 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R40 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R41 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 R42 2.65526 0.00000 0.00000 0.00000 0.00000 2.65526 R43 2.70781 0.00000 0.00000 -0.00000 -0.00000 2.70781 R44 2.62353 0.00000 0.00000 0.00000 0.00000 2.62353 R45 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R46 2.04758 0.00000 0.00000 -0.00000 -0.00000 2.04758 A1 1.54725 -0.00000 0.00000 -0.00000 -0.00000 1.54725 A2 1.89485 0.00000 0.00000 0.00000 0.00000 1.89485 A3 1.78903 -0.00000 0.00000 -0.00000 -0.00000 1.78903 A4 1.78196 0.00000 0.00000 0.00000 0.00000 1.78196 A5 1.91252 -0.00000 0.00000 -0.00000 -0.00000 1.91252 A6 2.10473 -0.00000 0.00000 0.00000 0.00000 2.10473 A7 2.25873 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00260 D100 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D101 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D102 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D103 0.00131 -0.00000 0.00000 -0.00000 -0.00000 0.00131 D104 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D105 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D106 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00156 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.207166D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.208050 5.309852 7.774258 2 9 0 -0.100079 7.436038 1.226487 3 9 0 2.961876 10.161401 4.845383 4 8 0 2.660668 5.909026 5.050526 5 1 0 1.706643 5.742395 5.046679 6 7 0 4.935981 6.140566 1.563495 7 7 0 4.867224 8.182332 2.562312 8 7 0 4.705168 7.188494 3.481842 9 7 0 1.855294 7.698319 8.789253 10 7 0 -0.101731 9.184265 16.008917 11 6 0 5.005099 7.499262 1.436906 12 6 0 4.737766 5.983900 2.859623 13 6 0 4.390208 7.502695 4.856106 14 6 0 2.875433 7.313026 5.158177 15 6 0 2.032338 8.105174 4.090306 16 6 0 1.286023 7.410453 3.131006 17 6 0 0.620520 8.120954 2.137574 18 6 0 0.623475 9.522934 2.108540 19 6 0 1.399193 10.161454 3.045937 20 6 0 2.110463 9.498372 4.003139 21 6 0 2.509539 7.828008 6.496563 22 6 0 2.180745 7.102601 7.632509 23 6 0 1.777697 5.474001 9.422028 24 6 0 1.639463 6.815317 9.787994 25 6 0 1.272057 7.303367 11.130910 26 6 0 1.173667 6.436039 12.231808 27 6 0 0.820706 6.915168 13.486317 28 6 0 0.559475 8.283927 13.665316 29 6 0 0.660222 9.160174 12.571533 30 6 0 1.013389 8.671801 11.320861 31 6 0 0.194722 8.781864 14.958468 32 1 0 5.166953 7.996429 0.490778 33 1 0 4.606442 5.053356 3.391158 34 1 0 1.267929 6.329257 3.092586 35 1 0 -0.022832 10.040728 1.403438 36 1 0 2.495687 8.903834 6.621719 37 1 0 1.632244 4.600541 10.041297 38 1 0 1.383089 5.377638 12.119432 39 1 0 0.748662 6.239501 14.331493 40 1 0 0.460025 10.216999 12.710468 41 1 0 1.093558 9.341873 10.473146 42 1 0 4.672462 8.538818 5.029108 43 1 0 4.949488 6.843848 5.525604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.260952 0.000000 3 F 5.717001 5.468051 0.000000 4 O 2.825347 4.957496 4.267962 0.000000 5 H 2.806811 4.552641 4.598234 0.968476 0.000000 6 N 6.834126 5.210922 5.552926 4.170138 4.766523 7 N 6.518185 5.197642 3.572041 4.028401 4.702622 8 N 5.309400 5.313972 3.706277 2.877114 3.678460 9 N 2.619051 7.815862 4.779688 4.222354 4.225470 10 N 9.389130 14.885447 11.617443 11.766238 11.631308 11 C 7.264918 5.109903 4.783248 4.591673 5.195850 12 C 5.568433 5.308538 4.954649 3.019934 3.745564 13 C 4.252762 5.774188 3.018106 2.359848 3.215042 14 C 3.361843 4.932239 2.866802 1.424405 1.960966 15 C 4.627764 3.632685 2.379549 2.477879 2.569718 16 C 5.179039 2.355658 3.649012 2.797944 2.574712 17 C 6.495750 1.348500 4.120389 4.188093 3.911535 18 C 7.236111 2.378378 3.655964 5.085840 4.909011 19 C 6.822706 3.603624 2.383272 4.867529 4.860616 20 C 5.636894 4.104816 1.368900 3.779306 3.919109 21 C 2.839808 5.893848 2.894085 2.407561 2.663942 22 C 1.798552 6.808117 4.211235 2.884715 2.959975 23 C 1.710934 8.633802 6.657303 4.480950 4.384149 24 C 2.577760 8.758464 6.113466 4.930296 4.861660 25 C 4.014635 9.999898 7.108566 6.390891 6.296298 26 C 4.712536 11.123826 8.463764 7.352531 7.238182 27 C 6.093388 12.305389 9.475674 8.692546 8.566666 28 C 6.802021 12.485127 9.332077 9.179856 9.058492 29 C 6.343075 11.500468 8.123636 8.434292 8.330644 30 C 5.030737 10.230509 6.924402 7.047237 6.958979 31 C 8.229291 13.800923 10.575196 10.606668 10.477015 32 H 8.307941 5.347609 5.339667 5.606248 6.149037 33 H 5.002963 5.702132 5.559810 2.696611 3.409452 34 H 4.882731 2.564905 4.541705 2.439231 2.086949 35 H 8.242899 2.611837 4.557415 6.129714 5.894062 36 H 3.785207 6.164491 2.225798 3.385962 3.619122 37 H 2.444205 9.420289 7.725841 5.260948 5.124019 38 H 4.423312 11.184500 8.848093 7.203055 7.089539 39 H 6.781695 13.186858 10.500757 9.481630 9.347331 40 H 7.176479 11.829171 8.253600 9.059590 8.961573 41 H 4.978281 9.516180 5.986148 6.606442 6.540540 42 H 4.902591 6.201064 2.364875 3.311129 4.076319 43 H 3.863298 6.658169 3.926762 2.517595 3.458122 6 7 8 9 10 6 N 0.000000 7 N 2.274021 0.000000 8 N 2.198064 1.363640 0.000000 9 N 8.008047 6.934031 6.045686 0.000000 10 N 15.598489 14.370301 13.565285 7.626370 0.000000 11 C 1.366329 1.323682 2.090048 8.001120 15.532625 12 C 1.320523 2.222219 1.356195 6.812371 14.372439 13 C 3.604796 2.439456 1.444480 4.683343 12.140443 14 C 4.306073 3.385475 2.484660 3.791286 11.406296 15 C 4.321527 3.221381 2.890424 4.719850 12.156149 16 C 4.170359 3.707319 3.444257 5.694093 13.073364 17 C 4.782751 4.268333 4.400102 6.778505 13.930773 18 C 5.507739 4.473536 4.898550 7.034098 13.923401 19 C 5.556441 4.022196 4.467436 6.265840 13.086119 20 C 5.020983 3.377525 3.512803 5.119785 12.211927 21 C 5.750673 4.600277 3.783953 2.387737 9.957060 22 C 6.734224 5.838654 4.858819 1.341215 8.927890 23 C 8.495623 7.995995 6.840715 2.313875 7.790083 24 C 8.886209 8.031043 7.021777 1.350466 6.880665 25 C 10.310765 9.333739 8.384968 2.445304 5.405554 26 C 11.316148 10.497192 9.465705 3.729497 4.842101 27 C 12.636819 11.718101 10.735608 4.872998 3.516134 28 C 13.046144 11.909816 11.049429 5.079180 2.596202 29 C 12.189218 10.901355 10.142563 4.227393 3.520903 30 C 10.816658 9.581431 8.790885 2.839984 4.846026 31 C 14.452727 13.261086 12.433660 6.480029 1.163294 32 H 2.155990 2.101345 3.132486 8.939835 16.431147 33 H 2.151970 3.247381 2.139341 6.610906 14.086842 34 H 3.978483 4.082892 3.564326 5.888238 13.298821 35 H 6.310840 5.358104 5.899915 7.972735 14.630782 36 H 6.259099 4.756421 4.205119 2.561557 9.743957 37 H 9.228189 8.901097 7.691996 3.348671 7.722026 38 H 11.163911 10.551968 9.429918 4.086395 5.641205 39 H 13.437455 12.619459 11.587469 5.836883 3.494074 40 H 12.684892 11.249370 10.600029 4.864817 3.501696 41 H 10.217361 8.841176 8.158376 2.473258 5.665537 42 H 4.222740 2.500019 2.053893 4.773004 11.990234 43 H 4.024065 3.252600 2.086968 4.577725 11.869802 11 12 13 14 15 11 C 0.000000 12 C 2.095689 0.000000 13 C 3.474052 2.532485 0.000000 14 C 4.291622 3.243179 1.556202 0.000000 15 C 4.030505 3.651537 2.551270 1.574374 0.000000 16 C 4.087712 3.744760 3.552526 2.577816 1.399956 17 C 4.483522 4.694685 4.688626 3.855052 2.409698 18 C 4.872881 5.478711 5.081217 4.388085 2.814664 19 C 4.762227 5.350957 4.392253 3.841143 2.391625 20 C 4.354413 4.534519 3.147621 2.587475 1.398107 21 C 5.651196 4.646833 2.516712 1.479987 2.468727 22 C 6.820544 5.529041 3.570744 2.578602 3.684343 23 C 8.847598 7.217144 5.638125 4.771527 5.951065 24 C 9.029727 7.634989 5.688814 4.817732 5.855060 25 C 10.389788 9.064564 7.009690 6.184210 7.126783 26 C 11.503922 10.037185 8.116949 7.328122 8.355081 27 C 12.768658 11.363857 9.357728 8.587090 9.548256 28 C 13.035079 11.811488 9.637791 8.870046 9.689277 29 C 12.067166 11.001649 8.728564 7.954681 8.656035 30 C 10.723860 9.627479 7.386662 6.579677 7.323951 31 C 14.408936 13.223083 11.013450 10.265934 11.043174 32 H 1.080985 3.137817 4.461300 5.244303 4.774331 33 H 3.156024 1.079670 2.862183 3.350352 4.053198 34 H 4.251662 3.494754 3.773007 2.796164 2.175694 35 H 5.633849 6.421964 6.151216 5.471596 3.897353 36 H 5.928934 5.263678 2.944451 2.194728 2.694551 37 H 9.685777 7.945715 6.550958 5.722583 6.917862 38 H 11.477657 9.867394 8.143373 7.377797 8.504577 39 H 13.637251 12.148336 10.229343 9.477623 10.488587 40 H 12.455400 11.543714 9.192648 8.444190 9.013277 41 H 10.017435 9.084161 6.767689 5.961560 6.568971 42 H 3.754363 3.352393 1.087726 2.179114 2.835428 43 H 4.141270 2.809234 1.093206 2.157970 3.487232 16 17 18 19 20 16 C 0.000000 17 C 1.390905 0.000000 18 C 2.438644 1.402283 0.000000 19 C 2.754642 2.365395 1.374103 0.000000 20 C 2.408261 2.756364 2.408577 1.364485 0.000000 21 C 3.605317 4.759727 5.068013 4.310993 3.027630 22 C 4.599873 5.802212 6.228751 5.568128 4.349366 23 C 6.600648 7.836371 8.438792 7.922754 6.758007 24 C 6.692876 7.827635 8.205939 7.530584 6.394152 25 C 8.000633 9.053897 9.313984 8.576224 7.505072 26 C 9.153507 10.248828 10.597744 9.915130 8.829862 27 C 10.377586 11.414376 11.674467 10.948725 9.912976 28 C 10.595400 11.529056 11.623180 10.816721 9.860939 29 C 9.621678 10.485659 10.469344 9.606540 8.696836 30 C 8.290902 9.208178 9.259770 8.416786 7.445526 31 C 11.956612 12.844977 12.878419 12.052487 11.144626 32 H 4.730305 4.837096 5.058711 5.041050 4.892304 33 H 4.080290 5.183552 6.122603 6.041382 5.134452 34 H 1.082030 2.131049 3.403416 3.834728 3.403272 35 H 3.408217 2.153692 1.087655 2.175898 3.406397 36 H 3.984790 4.923079 4.925165 3.945900 2.712717 37 H 7.467770 8.711242 9.390218 8.939415 7.789531 38 H 9.215940 10.380018 10.861788 10.257362 9.131469 39 H 11.274342 12.338879 12.656902 11.965312 10.915568 40 H 10.016240 10.779854 10.625880 9.710215 8.891454 41 H 7.594369 8.437782 8.379761 7.478540 6.551304 42 H 4.042767 4.995380 5.088468 4.156947 2.921848 43 H 4.413175 5.643555 6.129291 5.455259 4.174262 21 22 23 24 25 21 C 0.000000 22 C 1.387334 0.000000 23 C 3.825610 2.452991 0.000000 24 C 3.551914 2.240900 1.397199 0.000000 25 C 4.825328 3.620060 2.553924 1.475332 0.000000 26 C 6.051047 4.755214 3.030714 2.516554 1.404960 27 C 7.248593 6.012646 4.417153 3.789186 2.429477 28 C 7.443228 6.357579 5.233090 4.284485 2.809356 29 C 6.488444 5.562333 4.975540 3.769000 2.428471 30 C 5.120968 4.174812 3.796795 2.487606 1.405561 31 C 8.824515 7.773924 6.640778 5.717376 4.242264 32 H 6.569601 7.792348 9.880128 10.013812 11.351782 33 H 4.662535 5.298346 6.674589 7.268217 8.722639 34 H 3.921085 4.694912 6.407274 6.723301 8.097133 35 H 6.103192 7.231160 9.401846 9.136043 10.187915 36 H 1.083171 2.089336 4.485644 3.888486 4.938783 37 H 4.873534 3.516165 1.080548 2.229226 2.936369 38 H 6.236173 4.872805 2.727817 2.751045 2.167472 39 H 8.185974 6.904505 5.074223 4.665669 3.413133 40 H 6.965659 6.200485 5.919977 4.637173 3.412280 41 H 4.484418 3.776974 4.066120 2.674123 2.149424 42 H 2.708673 3.879313 6.088556 5.900554 7.093736 43 H 2.804404 3.488830 5.207577 5.396762 6.719681 26 27 28 29 30 26 C 0.000000 27 C 1.388503 0.000000 28 C 2.418030 1.404914 0.000000 29 C 2.792840 2.429535 1.405106 0.000000 30 C 2.419534 2.795011 2.419287 1.388313 0.000000 31 C 3.727721 2.458381 1.432909 2.461152 3.730216 32 H 12.499317 13.745655 13.959941 12.946411 11.618904 33 H 9.583989 10.941224 11.505340 10.803605 9.427798 34 H 9.140331 10.419834 10.775215 9.911298 8.559020 35 H 11.475147 12.509063 12.400770 11.223559 10.064940 36 H 6.269836 7.340509 7.331130 6.231767 4.932848 37 H 2.894423 4.228979 5.277469 5.304449 4.312241 38 H 1.084757 2.132756 3.393319 3.877436 3.409677 39 H 2.151263 1.084452 2.158532 3.411101 3.879441 40 H 3.877379 3.410883 2.158332 1.084556 2.150548 41 H 3.397526 3.878473 3.405062 2.150354 1.083534 42 H 8.279017 9.433804 9.568998 8.565765 7.279606 43 H 7.706899 8.967992 9.359538 8.567863 7.240117 31 32 33 34 35 31 C 0.000000 32 H 15.318422 0.000000 33 H 12.929335 4.169898 0.000000 34 H 12.164136 4.975063 3.586466 0.000000 35 H 13.615099 5.652077 7.089083 4.277185 0.000000 36 H 8.649318 6.748887 5.451421 4.537689 5.904737 37 H 6.612754 10.734925 7.298989 7.169781 10.341544 38 H 4.589237 12.506049 9.310098 9.077598 11.770877 39 H 2.676482 14.634667 11.661060 11.251254 13.497375 40 H 2.680207 13.281827 11.432651 10.405330 11.318708 41 H 4.608648 10.865102 8.993681 7.973639 9.164842 42 H 10.895018 4.597298 3.851712 4.497013 6.119396 43 H 10.739768 5.169643 2.807027 4.442775 7.206682 36 37 38 39 40 36 H 0.000000 37 H 5.563936 0.000000 38 H 6.625464 2.232623 0.000000 39 H 8.342145 4.676825 2.457340 0.000000 40 H 6.552952 6.327968 4.961934 4.304826 0.000000 41 H 4.122055 4.791337 4.302237 4.962913 2.484516 42 H 2.721764 7.062222 8.431235 10.354584 8.919877 43 H 3.386170 6.035562 7.638555 9.775267 9.118974 41 42 43 41 H 0.000000 42 H 6.564374 0.000000 43 H 6.751777 1.787785 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): 0.3319744 0.0572773 0.0543290 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 2799.1029377949 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2799.0546097183 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27449.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. SCF Done: E(RB3LYP) = -1754.77273048 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000288 0.000000043 -0.000000010 2 9 0.000000004 -0.000000405 0.000000021 3 9 -0.000000334 0.000000019 -0.000000088 4 8 0.000000176 0.000000009 0.000000043 5 1 0.000000234 -0.000000097 0.000000049 6 7 0.000000161 0.000000162 0.000000005 7 7 -0.000000089 0.000000170 -0.000000008 8 7 0.000000038 0.000000211 -0.000000053 9 7 0.000000023 0.000000029 -0.000000092 10 7 -0.000000148 -0.000000047 -0.000000064 11 6 -0.000000010 0.000000253 0.000000011 12 6 0.000000165 0.000000218 0.000000095 13 6 0.000000034 0.000000216 0.000000001 14 6 0.000000004 0.000000064 0.000000044 15 6 -0.000000095 -0.000000071 -0.000000041 16 6 0.000000015 -0.000000183 0.000000010 17 6 -0.000000067 -0.000000297 0.000000008 18 6 -0.000000238 -0.000000292 -0.000000030 19 6 -0.000000317 -0.000000259 -0.000000064 20 6 -0.000000234 -0.000000066 -0.000000041 21 6 -0.000000046 0.000000025 0.000000029 22 6 0.000000073 0.000000069 -0.000000041 23 6 0.000000270 -0.000000050 0.000000051 24 6 0.000000087 0.000000080 0.000000048 25 6 0.000000047 0.000000023 0.000000003 26 6 0.000000147 0.000000001 0.000000094 27 6 0.000000092 0.000000052 0.000000053 28 6 -0.000000056 -0.000000013 -0.000000028 29 6 -0.000000175 -0.000000050 -0.000000002 30 6 -0.000000127 0.000000029 -0.000000009 31 6 -0.000000116 -0.000000025 -0.000000008 32 1 -0.000000070 0.000000187 -0.000000029 33 1 0.000000287 0.000000207 0.000000049 34 1 0.000000134 -0.000000192 0.000000034 35 1 -0.000000301 -0.000000409 -0.000000048 36 1 -0.000000154 -0.000000007 -0.000000040 37 1 0.000000354 -0.000000050 0.000000129 38 1 0.000000298 0.000000001 0.000000051 39 1 0.000000194 0.000000018 0.000000037 40 1 -0.000000294 -0.000000065 -0.000000068 41 1 -0.000000198 -0.000000037 -0.000000055 42 1 -0.000000128 0.000000222 -0.000000039 43 1 0.000000074 0.000000305 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000409 RMS 0.000000144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000021 Search for a local minimum. Step number 42 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 42 Trust test= 0.00D+00 RLast= 1.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 -1 -1 ITU= 0 0 Eigenvalues --- 0.00100 0.00321 0.00547 0.00565 0.00729 Eigenvalues --- 0.01043 0.01294 0.01467 0.01502 0.01731 Eigenvalues --- 0.01772 0.01841 0.01929 0.01976 0.02010 Eigenvalues --- 0.02017 0.02024 0.02083 0.02093 0.02129 Eigenvalues --- 0.02135 0.02151 0.02162 0.02172 0.02192 Eigenvalues --- 0.02274 0.02308 0.02352 0.02407 0.02537 Eigenvalues --- 0.02983 0.03684 0.04358 0.05068 0.05359 Eigenvalues --- 0.05520 0.05753 0.07055 0.07234 0.07635 Eigenvalues --- 0.07805 0.08259 0.09388 0.12792 0.14537 Eigenvalues --- 0.15047 0.15498 0.15838 0.15991 0.16002 Eigenvalues --- 0.16008 0.16019 0.16042 0.16170 0.16389 Eigenvalues --- 0.17323 0.18262 0.19946 0.22038 0.22546 Eigenvalues --- 0.22980 0.23450 0.23788 0.23867 0.24014 Eigenvalues --- 0.24110 0.24580 0.24863 0.24896 0.24999 Eigenvalues --- 0.25051 0.25355 0.25843 0.25923 0.26254 Eigenvalues --- 0.26494 0.29497 0.31181 0.31972 0.33918 Eigenvalues --- 0.34390 0.35001 0.35173 0.35353 0.35396 Eigenvalues --- 0.35424 0.35482 0.35557 0.35634 0.35865 Eigenvalues --- 0.35922 0.36193 0.37228 0.38511 0.39859 Eigenvalues --- 0.40539 0.40822 0.41420 0.41756 0.42348 Eigenvalues --- 0.43405 0.44526 0.44773 0.44867 0.45099 Eigenvalues --- 0.45669 0.46203 0.46375 0.46642 0.47782 Eigenvalues --- 0.49825 0.50953 0.51233 0.52099 0.52905 Eigenvalues --- 0.53186 0.53940 0.54832 0.55854 0.56898 Eigenvalues --- 0.62389 0.82207 1.25728 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-2.98384751D-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= 9.96096507D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001722 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 3.39877 0.00000 0.00000 0.00000 0.00000 3.39877 R2 3.23320 0.00000 0.00000 0.00000 0.00000 3.23320 R3 2.54830 -0.00000 0.00000 0.00000 0.00000 2.54830 R4 2.58685 -0.00000 0.00000 0.00000 0.00000 2.58685 R5 1.83015 -0.00000 0.00000 -0.00000 -0.00000 1.83015 R6 2.69173 -0.00000 0.00000 0.00000 0.00000 2.69173 R7 2.58199 0.00000 0.00000 0.00000 0.00000 2.58199 R8 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R9 2.57691 -0.00000 0.00000 -0.00000 -0.00000 2.57691 R10 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R11 2.56284 -0.00000 0.00000 -0.00000 -0.00000 2.56284 R12 2.72967 -0.00000 0.00000 -0.00000 -0.00000 2.72967 R13 2.53453 -0.00000 0.00000 0.00000 0.00000 2.53453 R14 2.55201 0.00000 0.00000 -0.00000 -0.00000 2.55201 R15 2.19831 -0.00000 0.00000 -0.00000 -0.00000 2.19831 R16 2.04277 0.00000 0.00000 0.00000 0.00000 2.04277 R17 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 R18 2.94079 0.00000 0.00000 0.00000 0.00000 2.94079 R19 2.05550 -0.00000 0.00000 -0.00000 -0.00000 2.05550 R20 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R21 2.97514 -0.00000 0.00000 -0.00000 -0.00000 2.97514 R22 2.79677 -0.00000 0.00000 -0.00000 -0.00000 2.79677 R23 2.64553 -0.00000 0.00000 -0.00000 -0.00000 2.64553 R24 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R25 2.62843 -0.00000 0.00000 0.00000 0.00000 2.62843 R26 2.04474 -0.00000 0.00000 -0.00000 -0.00000 2.04474 R27 2.64993 -0.00000 0.00000 -0.00000 -0.00000 2.64993 R28 2.59668 -0.00000 0.00000 0.00000 0.00000 2.59668 R29 2.05537 -0.00000 0.00000 -0.00000 -0.00000 2.05537 R30 2.57850 -0.00000 0.00000 -0.00000 -0.00000 2.57850 R31 2.62168 -0.00000 0.00000 -0.00000 -0.00000 2.62168 R32 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R33 2.64032 0.00000 0.00000 0.00000 0.00000 2.64032 R34 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R35 2.78797 0.00000 0.00000 0.00000 0.00000 2.78797 R36 2.65499 0.00000 0.00000 0.00000 0.00000 2.65499 R37 2.65613 0.00000 0.00000 0.00000 0.00000 2.65613 R38 2.62389 0.00000 0.00000 0.00000 0.00000 2.62389 R39 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R40 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R41 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R42 2.65526 -0.00000 0.00000 -0.00000 -0.00000 2.65526 R43 2.70781 -0.00000 0.00000 -0.00000 -0.00000 2.70781 R44 2.62353 0.00000 0.00000 0.00000 0.00000 2.62353 R45 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 A1 1.54725 0.00000 0.00000 0.00000 0.00000 1.54725 A2 1.89485 -0.00000 0.00000 -0.00000 -0.00000 1.89485 A3 1.78903 -0.00000 0.00000 0.00000 0.00000 1.78903 A4 1.78196 0.00000 0.00000 -0.00000 -0.00000 1.78196 A5 1.91252 0.00000 0.00000 0.00000 0.00000 1.91252 A6 2.10473 -0.00000 0.00000 -0.00000 -0.00000 2.10473 A7 2.25873 -0.00000 0.00000 -0.00000 -0.00000 2.25873 A8 1.96730 0.00000 0.00000 -0.00000 -0.00000 1.96730 A9 2.01431 -0.00000 0.00000 -0.00000 -0.00000 2.01431 A10 2.14840 -0.00000 0.00000 0.00000 0.00000 2.14840 A11 2.12046 0.00000 0.00000 0.00000 0.00000 2.12046 A12 1.92682 -0.00000 0.00000 -0.00000 -0.00000 1.92682 A13 2.21897 -0.00000 0.00000 -0.00000 -0.00000 2.21897 A14 2.13736 0.00000 0.00000 0.00000 0.00000 2.13736 A15 1.95024 0.00000 0.00000 0.00000 0.00000 1.95024 A16 1.87752 -0.00000 0.00000 -0.00000 -0.00000 1.87752 A17 1.91772 -0.00000 0.00000 0.00000 0.00000 1.91772 A18 1.91538 0.00000 0.00000 -0.00000 -0.00000 1.91538 A19 1.88142 -0.00000 0.00000 -0.00000 -0.00000 1.88142 A20 1.92189 0.00000 0.00000 0.00000 0.00000 1.92189 A21 1.82577 -0.00000 0.00000 -0.00000 -0.00000 1.82577 A22 1.94329 0.00000 0.00000 0.00000 0.00000 1.94329 A23 1.95417 0.00000 0.00000 -0.00000 -0.00000 1.95417 A24 1.90527 -0.00000 0.00000 -0.00000 -0.00000 1.90527 A25 1.95387 0.00000 0.00000 -0.00000 -0.00000 1.95387 A26 1.88170 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0.00000 0.00000 0.00260 D100 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D101 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D102 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 D103 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 D104 -3.14093 -0.00000 0.00000 0.00000 0.00000 -3.14093 D105 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D106 0.00156 -0.00000 0.00000 0.00000 0.00000 0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.871071D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.208043 5.309852 7.774257 2 9 0 -0.100076 7.436052 1.226483 3 9 0 2.961885 10.161401 4.845384 4 8 0 2.660659 5.909027 5.050525 5 1 0 1.706633 5.742399 5.046677 6 7 0 4.935977 6.140559 1.563496 7 7 0 4.867229 8.182324 2.562315 8 7 0 4.705166 7.188486 3.481844 9 7 0 1.855293 7.698320 8.789253 10 7 0 -0.101732 9.184261 16.008918 11 6 0 5.005102 7.499254 1.436908 12 6 0 4.737759 5.983893 2.859624 13 6 0 4.390205 7.502688 4.856108 14 6 0 2.875429 7.313026 5.158176 15 6 0 2.032339 8.105177 4.090305 16 6 0 1.286023 7.410460 3.131004 17 6 0 0.620524 8.120965 2.137571 18 6 0 0.623485 9.522944 2.108537 19 6 0 1.399204 10.161461 3.045936 20 6 0 2.110470 9.498375 4.003139 21 6 0 2.509537 7.828008 6.496562 22 6 0 2.180742 7.102602 7.632508 23 6 0 1.777693 5.474002 9.422028 24 6 0 1.639462 6.815318 9.787994 25 6 0 1.272057 7.303367 11.130911 26 6 0 1.173698 6.436043 12.231814 27 6 0 0.820737 6.915171 13.486324 28 6 0 0.559475 8.283925 13.665317 29 6 0 0.660192 9.160169 12.571528 30 6 0 1.013360 8.671796 11.320856 31 6 0 0.194722 8.781861 14.958470 32 1 0 5.166960 7.996421 0.490781 33 1 0 4.606431 5.053349 3.391158 34 1 0 1.267924 6.329264 3.092583 35 1 0 -0.022818 10.040742 1.403434 36 1 0 2.495687 8.903835 6.621719 37 1 0 1.632236 4.600541 10.041296 38 1 0 1.383146 5.377647 12.119442 39 1 0 0.748716 6.239508 14.331504 40 1 0 0.459973 10.216990 12.710459 41 1 0 1.093506 9.341866 10.473136 42 1 0 4.672464 8.538810 5.029110 43 1 0 4.949482 6.843839 5.525606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.260956 0.000000 3 F 5.717001 5.468051 0.000000 4 O 2.825347 4.957496 4.267962 0.000000 5 H 2.806813 4.552642 4.598234 0.968476 0.000000 6 N 6.834123 5.210922 5.552927 4.170138 4.766523 7 N 6.518183 5.197642 3.572042 4.028402 4.702623 8 N 5.309397 5.313972 3.706277 2.877114 3.678461 9 N 2.619051 7.815865 4.779688 4.222354 4.225470 10 N 9.389129 14.885450 11.617445 11.766237 11.631308 11 C 7.264916 5.109903 4.783249 4.591673 5.195851 12 C 5.568430 5.308537 4.954649 3.019933 3.745564 13 C 4.252759 5.774188 3.018106 2.359848 3.215042 14 C 3.361843 4.932239 2.866801 1.424405 1.960966 15 C 4.627766 3.632685 2.379549 2.477879 2.569719 16 C 5.179042 2.355658 3.649012 2.797944 2.574713 17 C 6.495753 1.348500 4.120389 4.188093 3.911536 18 C 7.236114 2.378378 3.655964 5.085840 4.909012 19 C 6.822708 3.603624 2.383272 4.867529 4.860616 20 C 5.636895 4.104816 1.368900 3.779306 3.919109 21 C 2.839808 5.893848 2.894085 2.407561 2.663942 22 C 1.798552 6.808119 4.211235 2.884715 2.959975 23 C 1.710934 8.633807 6.657303 4.480950 4.384151 24 C 2.577760 8.758469 6.113466 4.930296 4.861661 25 C 4.014635 9.999903 7.108566 6.390891 6.296298 26 C 4.712536 11.123841 8.463761 7.352531 7.238187 27 C 6.093388 12.305402 9.475672 8.692545 8.566670 28 C 6.802020 12.485131 9.332079 9.179856 9.058492 29 C 6.343074 11.500463 8.123641 8.434292 8.330640 30 C 5.030736 10.230503 6.924407 7.047237 6.958974 31 C 8.229290 13.800927 10.575198 10.606667 10.477014 32 H 8.307939 5.347610 5.339669 5.606248 6.149038 33 H 5.002960 5.702131 5.559810 2.696610 3.409451 34 H 4.882734 2.564905 4.541705 2.439231 2.086950 35 H 8.242903 2.611837 4.557415 6.129714 5.894063 36 H 3.785207 6.164491 2.225798 3.385962 3.619121 37 H 2.444205 9.420295 7.725841 5.260949 5.124020 38 H 4.423312 11.184523 8.848086 7.203054 7.089548 39 H 6.781695 13.186878 10.500753 9.481630 9.347338 40 H 7.176479 11.829158 8.253608 9.059589 8.961566 41 H 4.978281 9.516164 5.986157 6.606441 6.540531 42 H 4.902588 6.201064 2.364875 3.311129 4.076319 43 H 3.863293 6.658169 3.926762 2.517595 3.458122 6 7 8 9 10 6 N 0.000000 7 N 2.274021 0.000000 8 N 2.198064 1.363640 0.000000 9 N 8.008046 6.934031 6.045684 0.000000 10 N 15.598488 14.370302 13.565285 7.626370 0.000000 11 C 1.366329 1.323682 2.090048 8.001119 15.532626 12 C 1.320523 2.222219 1.356195 6.812369 14.372438 13 C 3.604796 2.439455 1.444480 4.683341 12.140443 14 C 4.306073 3.385475 2.484660 3.791286 11.406297 15 C 4.321527 3.221382 2.890424 4.719851 12.156152 16 C 4.170359 3.707319 3.444257 5.694095 13.073366 17 C 4.782751 4.268334 4.400101 6.778507 13.930776 18 C 5.507739 4.473537 4.898549 7.034100 13.923406 19 C 5.556441 4.022196 4.467436 6.265842 13.086124 20 C 5.020984 3.377526 3.512803 5.119786 12.211930 21 C 5.750673 4.600278 3.783953 2.387737 9.957061 22 C 6.734223 5.838654 4.858818 1.341215 8.927891 23 C 8.495621 7.995993 6.840712 2.313875 7.790082 24 C 8.886207 8.031041 7.021775 1.350466 6.880665 25 C 10.310764 9.333738 8.384966 2.445304 5.405554 26 C 11.316141 10.497184 9.465697 3.729496 4.842101 27 C 12.636813 11.718095 10.735600 4.872997 3.516134 28 C 13.046143 11.909816 11.049428 5.079180 2.596202 29 C 12.189222 10.901361 10.142568 4.227395 3.520903 30 C 10.816661 9.581437 8.790890 2.839986 4.846026 31 C 14.452726 13.261087 12.433659 6.480030 1.163294 32 H 2.155990 2.101345 3.132486 8.939835 16.431149 33 H 2.151970 3.247381 2.139342 6.610904 14.086841 34 H 3.978483 4.082892 3.564326 5.888240 13.298822 35 H 6.310840 5.358104 5.899914 7.972739 14.630787 36 H 6.259099 4.756422 4.205120 2.561557 9.743959 37 H 9.228187 8.901095 7.691993 3.348671 7.722024 38 H 11.163899 10.551954 9.429902 4.086392 5.641205 39 H 13.437446 12.619449 11.587458 5.836882 3.494074 40 H 12.684900 11.249382 10.600039 4.864820 3.501696 41 H 10.217369 8.841188 8.158388 2.473262 5.665537 42 H 4.222739 2.500019 2.053893 4.773002 11.990235 43 H 4.024065 3.252599 2.086968 4.577722 11.869801 11 12 13 14 15 11 C 0.000000 12 C 2.095689 0.000000 13 C 3.474052 2.532485 0.000000 14 C 4.291623 3.243179 1.556202 0.000000 15 C 4.030505 3.651537 2.551270 1.574374 0.000000 16 C 4.087712 3.744760 3.552526 2.577816 1.399956 17 C 4.483523 4.694685 4.688625 3.855052 2.409698 18 C 4.872881 5.478710 5.081216 4.388085 2.814664 19 C 4.762228 5.350957 4.392253 3.841143 2.391625 20 C 4.354414 4.534519 3.147621 2.587475 1.398107 21 C 5.651197 4.646833 2.516712 1.479987 2.468727 22 C 6.820543 5.529039 3.570742 2.578602 3.684344 23 C 8.847596 7.217141 5.638122 4.771526 5.951067 24 C 9.029725 7.634987 5.688811 4.817732 5.855062 25 C 10.389787 9.064562 7.009688 6.184210 7.126784 26 C 11.503915 10.037177 8.116939 7.328120 8.355085 27 C 12.768653 11.363851 9.357719 8.587089 9.548260 28 C 13.035079 11.811486 9.637790 8.870047 9.689279 29 C 12.067172 11.001653 8.728571 7.954683 8.656035 30 C 10.723866 9.627483 7.386669 6.579680 7.323950 31 C 14.408937 13.223081 11.013450 10.265935 11.043176 32 H 1.080985 3.137817 4.461300 5.244304 4.774332 33 H 3.156024 1.079670 2.862183 3.350352 4.053197 34 H 4.251662 3.494754 3.773007 2.796164 2.175694 35 H 5.633849 6.421963 6.151215 5.471596 3.897353 36 H 5.928935 5.263678 2.944451 2.194728 2.694551 37 H 9.685775 7.945712 6.550956 5.722583 6.917864 38 H 11.477644 9.867380 8.143355 7.377792 8.504582 39 H 13.637242 12.148326 10.229330 9.477620 10.488592 40 H 12.455410 11.543722 9.192660 8.444194 9.013276 41 H 10.017446 9.084170 6.767703 5.961564 6.568968 42 H 3.754363 3.352393 1.087726 2.179114 2.835428 43 H 4.141270 2.809234 1.093206 2.157970 3.487232 16 17 18 19 20 16 C 0.000000 17 C 1.390905 0.000000 18 C 2.438644 1.402283 0.000000 19 C 2.754642 2.365395 1.374103 0.000000 20 C 2.408261 2.756364 2.408577 1.364485 0.000000 21 C 3.605318 4.759727 5.068014 4.310993 3.027630 22 C 4.599874 5.802214 6.228753 5.568130 4.349367 23 C 6.600651 7.836375 8.438796 7.922757 6.758009 24 C 6.692879 7.827639 8.205943 7.530587 6.394153 25 C 8.000636 9.053901 9.313989 8.576228 7.505074 26 C 9.153516 10.248840 10.597756 9.915137 8.829865 27 C 10.377594 11.414387 11.674477 10.948732 9.912979 28 C 10.595403 11.529060 11.623185 10.816725 9.860941 29 C 9.621675 10.485656 10.469342 9.606541 8.696837 30 C 8.290898 9.208174 9.259767 8.416786 7.445527 31 C 11.956614 12.844981 12.878424 12.052491 11.144629 32 H 4.730306 4.837097 5.058712 5.041051 4.892306 33 H 4.080289 5.183551 6.122601 6.041381 5.134452 34 H 1.082030 2.131049 3.403416 3.834728 3.403272 35 H 3.408217 2.153692 1.087655 2.175898 3.406397 36 H 3.984789 4.923079 4.925165 3.945900 2.712717 37 H 7.467773 8.711246 9.390223 8.939418 7.789533 38 H 9.215953 10.380036 10.861804 10.257370 9.131472 39 H 11.274353 12.338895 12.656917 11.965321 10.915572 40 H 10.016233 10.779845 10.625873 9.710213 8.891455 41 H 7.594360 8.437770 8.379751 7.478536 6.551304 42 H 4.042767 4.995379 5.088467 4.156947 2.921848 43 H 4.413175 5.643555 6.129291 5.455259 4.174261 21 22 23 24 25 21 C 0.000000 22 C 1.387334 0.000000 23 C 3.825610 2.452991 0.000000 24 C 3.551914 2.240900 1.397200 0.000000 25 C 4.825328 3.620060 2.553923 1.475332 0.000000 26 C 6.051045 4.755213 3.030715 2.516554 1.404960 27 C 7.248592 6.012645 4.417153 3.789186 2.429477 28 C 7.443228 6.357579 5.233089 4.284485 2.809356 29 C 6.488446 5.562335 4.975539 3.769000 2.428471 30 C 5.120970 4.174813 3.796794 2.487606 1.405561 31 C 8.824516 7.773924 6.640777 5.717376 4.242264 32 H 6.569602 7.792347 9.880126 10.013811 11.351782 33 H 4.662534 5.298344 6.674585 7.268214 8.722636 34 H 3.921085 4.694913 6.407278 6.723304 8.097135 35 H 6.103193 7.231163 9.401851 9.136048 10.187920 36 H 1.083171 2.089336 4.485644 3.888486 4.938783 37 H 4.873534 3.516165 1.080548 2.229226 2.936368 38 H 6.236169 4.872802 2.727819 2.751044 2.167471 39 H 8.185972 6.904503 5.074224 4.665669 3.413133 40 H 6.965663 6.200487 5.919975 4.637173 3.412280 41 H 4.484423 3.776977 4.066118 2.674123 2.149424 42 H 2.708673 3.879311 6.088553 5.900551 7.093733 43 H 2.804403 3.488827 5.207571 5.396758 6.719677 26 27 28 29 30 26 C 0.000000 27 C 1.388503 0.000000 28 C 2.418030 1.404914 0.000000 29 C 2.792840 2.429535 1.405106 0.000000 30 C 2.419534 2.795011 2.419287 1.388313 0.000000 31 C 3.727721 2.458381 1.432909 2.461152 3.730216 32 H 12.499311 13.745650 13.959942 12.946417 11.618909 33 H 9.583981 10.941217 11.505338 10.803608 9.427801 34 H 9.140340 10.419842 10.775217 9.911294 8.559015 35 H 11.475161 12.509077 12.400776 11.223557 10.064936 36 H 6.269834 7.340507 7.331131 6.231771 4.932852 37 H 2.894425 4.228979 5.277467 5.304446 4.312238 38 H 1.084757 2.132757 3.393319 3.877436 3.409677 39 H 2.151263 1.084452 2.158532 3.411101 3.879441 40 H 3.877379 3.410884 2.158332 1.084556 2.150548 41 H 3.397526 3.878473 3.405062 2.150354 1.083534 42 H 8.279006 9.433794 9.568997 8.565773 7.279615 43 H 7.706884 8.967979 9.359535 8.567870 7.240125 31 32 33 34 35 31 C 0.000000 32 H 15.318423 0.000000 33 H 12.929333 4.169898 0.000000 34 H 12.164138 4.975064 3.586465 0.000000 35 H 13.615105 5.652078 7.089082 4.277185 0.000000 36 H 8.649320 6.748889 5.451421 4.537688 5.904737 37 H 6.612751 10.734924 7.298986 7.169785 10.341549 38 H 4.589237 12.506038 9.310084 9.077612 11.770897 39 H 2.676482 14.634658 11.661050 11.251265 13.497393 40 H 2.680207 13.281836 11.432658 10.405322 11.318699 41 H 4.608648 10.865112 8.993688 7.973629 9.164830 42 H 10.895018 4.597298 3.851712 4.497012 6.119396 43 H 10.739767 5.169642 2.807027 4.442775 7.206681 36 37 38 39 40 36 H 0.000000 37 H 5.563936 0.000000 38 H 6.625459 2.232629 0.000000 39 H 8.342142 4.676826 2.457341 0.000000 40 H 6.552958 6.327964 4.961934 4.304826 0.000000 41 H 4.122062 4.791333 4.302237 4.962913 2.484516 42 H 2.721765 7.062220 8.431214 10.354570 8.919893 43 H 3.386171 6.035558 7.638530 9.775249 9.118989 41 42 43 41 H 0.000000 42 H 6.564393 0.000000 43 H 6.751796 1.787785 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): 0.3319746 0.0572773 0.0543290 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 2799.1028954771 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2799.0545673931 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27449.chk" B after Tr= -0.000023 0.000014 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1754.77273048 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000285 -0.000000023 0.000000043 2 9 -0.000000001 -0.000000408 0.000000020 3 9 -0.000000314 0.000000041 -0.000000066 4 8 0.000000233 0.000000038 0.000000037 5 1 0.000000197 -0.000000108 0.000000055 6 7 0.000000153 0.000000199 0.000000008 7 7 -0.000000097 0.000000206 -0.000000051 8 7 0.000000045 0.000000196 0.000000018 9 7 -0.000000043 0.000000011 0.000000064 10 7 -0.000000165 -0.000000023 -0.000000000 11 6 0.000000000 0.000000188 -0.000000009 12 6 0.000000187 0.000000235 -0.000000002 13 6 -0.000000017 0.000000196 -0.000000006 14 6 0.000000035 0.000000043 -0.000000033 15 6 -0.000000098 -0.000000092 -0.000000031 16 6 0.000000006 -0.000000185 0.000000008 17 6 -0.000000054 -0.000000293 0.000000005 18 6 -0.000000231 -0.000000266 -0.000000017 19 6 -0.000000342 -0.000000282 -0.000000092 20 6 -0.000000244 -0.000000052 -0.000000058 21 6 -0.000000032 0.000000047 -0.000000054 22 6 0.000000047 0.000000006 0.000000071 23 6 0.000000234 0.000000049 0.000000103 24 6 0.000000122 0.000000000 0.000000008 25 6 0.000000050 -0.000000017 0.000000020 26 6 0.000000157 0.000000028 0.000000015 27 6 0.000000110 -0.000000017 -0.000000002 28 6 -0.000000061 -0.000000025 -0.000000001 29 6 -0.000000164 -0.000000021 -0.000000043 30 6 -0.000000097 -0.000000052 -0.000000048 31 6 -0.000000108 -0.000000034 -0.000000041 32 1 -0.000000075 0.000000183 -0.000000011 33 1 0.000000284 0.000000194 0.000000070 34 1 0.000000136 -0.000000199 0.000000032 35 1 -0.000000303 -0.000000410 -0.000000043 36 1 -0.000000154 0.000000059 -0.000000036 37 1 0.000000372 0.000000040 0.000000060 38 1 0.000000268 0.000000060 0.000000057 39 1 0.000000180 0.000000022 0.000000043 40 1 -0.000000289 -0.000000039 -0.000000057 41 1 -0.000000190 -0.000000035 -0.000000039 42 1 -0.000000118 0.000000258 -0.000000028 43 1 0.000000099 0.000000279 0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000410 RMS 0.000000143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000104 RMS 0.000000016 Search for a local minimum. Step number 43 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 43 DE= 1.36D-11 DEPred=-1.87D-12 R=-7.29D+00 Trust test=-7.29D+00 RLast= 5.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 -1 ITU= -1 0 0 Eigenvalues --- 0.00023 0.00294 0.00542 0.00638 0.00774 Eigenvalues --- 0.01044 0.01298 0.01485 0.01501 0.01732 Eigenvalues --- 0.01771 0.01875 0.01968 0.01975 0.02016 Eigenvalues --- 0.02023 0.02026 0.02083 0.02093 0.02128 Eigenvalues --- 0.02135 0.02151 0.02163 0.02173 0.02194 Eigenvalues --- 0.02276 0.02312 0.02357 0.02413 0.02541 Eigenvalues --- 0.02982 0.03911 0.04388 0.05074 0.05381 Eigenvalues --- 0.05531 0.05853 0.07077 0.07247 0.07642 Eigenvalues --- 0.07932 0.08351 0.09474 0.12832 0.14625 Eigenvalues --- 0.15393 0.15683 0.15908 0.15996 0.16003 Eigenvalues --- 0.16009 0.16026 0.16097 0.16193 0.16625 Eigenvalues --- 0.17309 0.18514 0.20794 0.22038 0.22791 Eigenvalues --- 0.22985 0.23447 0.23790 0.23879 0.24034 Eigenvalues --- 0.24159 0.24593 0.24889 0.24911 0.25040 Eigenvalues --- 0.25056 0.25430 0.25852 0.25987 0.26375 Eigenvalues --- 0.26567 0.29634 0.31421 0.32397 0.33986 Eigenvalues --- 0.34375 0.35039 0.35138 0.35353 0.35408 Eigenvalues --- 0.35437 0.35482 0.35559 0.35632 0.35866 Eigenvalues --- 0.35931 0.36198 0.37394 0.38695 0.40080 Eigenvalues --- 0.40558 0.41042 0.41599 0.41728 0.42367 Eigenvalues --- 0.44000 0.44477 0.44782 0.44871 0.45243 Eigenvalues --- 0.46026 0.46267 0.46431 0.47103 0.48009 Eigenvalues --- 0.49847 0.51083 0.51783 0.52120 0.52986 Eigenvalues --- 0.53564 0.54041 0.55700 0.56172 0.59102 Eigenvalues --- 0.62826 0.94324 1.25804 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-2.75496595D-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: 0.48476 0.51524 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000859 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 3.39877 0.00000 -0.00000 0.00000 0.00000 3.39877 R2 3.23320 0.00000 -0.00000 0.00000 0.00000 3.23320 R3 2.54830 -0.00000 -0.00000 -0.00000 -0.00000 2.54830 R4 2.58685 -0.00000 -0.00000 -0.00000 -0.00000 2.58685 R5 1.83015 0.00000 0.00000 -0.00000 -0.00000 1.83015 R6 2.69173 -0.00000 -0.00000 -0.00000 -0.00000 2.69173 R7 2.58199 -0.00000 -0.00000 0.00000 0.00000 2.58199 R8 2.49543 0.00000 -0.00000 0.00000 0.00000 2.49543 R9 2.57691 0.00000 0.00000 -0.00000 0.00000 2.57691 R10 2.50140 0.00000 0.00000 -0.00000 -0.00000 2.50140 R11 2.56284 -0.00000 0.00000 -0.00000 -0.00000 2.56284 R12 2.72967 0.00000 0.00000 0.00000 0.00000 2.72967 R13 2.53453 0.00000 -0.00000 -0.00000 -0.00000 2.53453 R14 2.55201 -0.00000 0.00000 0.00000 0.00000 2.55201 R15 2.19831 0.00000 0.00000 -0.00000 0.00000 2.19831 R16 2.04277 -0.00000 -0.00000 -0.00000 -0.00000 2.04277 R17 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 R18 2.94079 0.00000 -0.00000 0.00000 -0.00000 2.94079 R19 2.05550 0.00000 0.00000 -0.00000 0.00000 2.05550 R20 2.06586 0.00000 0.00000 -0.00000 0.00000 2.06586 R21 2.97514 0.00000 0.00000 0.00000 0.00000 2.97514 R22 2.79677 0.00000 0.00000 -0.00000 0.00000 2.79677 R23 2.64553 -0.00000 0.00000 -0.00000 -0.00000 2.64553 R24 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R25 2.62843 -0.00000 -0.00000 -0.00000 -0.00000 2.62843 R26 2.04474 -0.00000 0.00000 -0.00000 -0.00000 2.04474 R27 2.64993 -0.00000 0.00000 -0.00000 0.00000 2.64993 R28 2.59668 -0.00000 -0.00000 -0.00000 -0.00000 2.59668 R29 2.05537 -0.00000 0.00000 -0.00000 -0.00000 2.05537 R30 2.57850 -0.00000 0.00000 -0.00000 -0.00000 2.57850 R31 2.62168 0.00000 0.00000 0.00000 0.00000 2.62168 R32 2.04690 0.00000 0.00000 -0.00000 0.00000 2.04690 R33 2.64032 -0.00000 -0.00000 0.00000 -0.00000 2.64032 R34 2.04194 -0.00000 -0.00000 0.00000 -0.00000 2.04194 R35 2.78797 -0.00000 -0.00000 0.00000 -0.00000 2.78797 R36 2.65499 -0.00000 -0.00000 0.00000 -0.00000 2.65499 R37 2.65613 -0.00000 -0.00000 0.00000 -0.00000 2.65613 R38 2.62389 -0.00000 -0.00000 -0.00000 -0.00000 2.62389 R39 2.04989 -0.00000 -0.00000 0.00000 -0.00000 2.04989 R40 2.65490 0.00000 0.00000 -0.00000 0.00000 2.65490 R41 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 R42 2.65526 0.00000 0.00000 -0.00000 0.00000 2.65526 R43 2.70781 0.00000 0.00000 -0.00000 0.00000 2.70781 R44 2.62353 0.00000 -0.00000 0.00000 0.00000 2.62353 R45 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R46 2.04758 -0.00000 -0.00000 0.00000 -0.00000 2.04758 A1 1.54725 -0.00000 -0.00000 -0.00000 -0.00000 1.54725 A2 1.89485 0.00000 0.00000 0.00000 0.00000 1.89485 A3 1.78903 -0.00000 -0.00000 -0.00000 -0.00000 1.78903 A4 1.78196 0.00000 0.00000 0.00000 0.00000 1.78196 A5 1.91252 -0.00000 -0.00000 0.00000 -0.00000 1.91252 A6 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A7 2.25873 0.00000 0.00000 -0.00000 -0.00000 2.25873 A8 1.96730 -0.00000 0.00000 0.00000 0.00000 1.96730 A9 2.01431 0.00000 0.00000 -0.00000 0.00000 2.01431 A10 2.14840 -0.00000 -0.00000 -0.00000 -0.00000 2.14840 A11 2.12046 0.00000 -0.00000 0.00000 0.00000 2.12046 A12 1.92682 0.00000 0.00000 0.00000 0.00000 1.92682 A13 2.21897 -0.00000 0.00000 0.00000 0.00000 2.21897 A14 2.13736 -0.00000 -0.00000 -0.00000 -0.00000 2.13736 A15 1.95024 0.00000 -0.00000 0.00000 -0.00000 1.95024 A16 1.87752 -0.00000 0.00000 0.00000 0.00000 1.87752 A17 1.91772 0.00000 -0.00000 -0.00000 -0.00000 1.91772 A18 1.91538 -0.00000 0.00000 0.00000 0.00000 1.91538 A19 1.88142 0.00000 0.00000 -0.00000 -0.00000 1.88142 A20 1.92189 -0.00000 -0.00000 0.00000 -0.00000 1.92189 A21 1.82577 -0.00000 0.00000 -0.00000 -0.00000 1.82577 A22 1.94329 0.00000 -0.00000 0.00000 0.00000 1.94329 A23 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A24 1.90527 0.00000 0.00000 -0.00000 0.00000 1.90527 A25 1.95387 0.00000 0.00000 0.00000 0.00000 1.95387 A26 1.88170 -0.00000 -0.00000 -0.00000 -0.00000 1.88170 A27 2.09506 -0.00000 -0.00000 0.00000 -0.00000 2.09506 A28 2.11034 0.00000 0.00000 -0.00000 -0.00000 2.11034 A29 2.07324 -0.00000 0.00000 0.00000 0.00000 2.07324 A30 2.08403 -0.00000 0.00000 -0.00000 -0.00000 2.08403 A31 2.12834 0.00000 0.00000 -0.00000 -0.00000 2.12834 A32 2.06811 -0.00000 -0.00000 0.00000 0.00000 2.06811 A33 2.07007 -0.00000 0.00000 0.00000 0.00000 2.07007 A34 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A35 2.12291 0.00000 -0.00000 0.00000 -0.00000 2.12291 A36 2.03941 -0.00000 0.00000 -0.00000 -0.00000 2.03941 A37 2.08074 0.00000 -0.00000 0.00000 0.00000 2.08074 A38 2.16094 0.00000 -0.00000 0.00000 0.00000 2.16094 A39 2.14960 0.00000 0.00000 0.00000 0.00000 2.14960 A40 2.07036 0.00000 0.00000 0.00000 0.00000 2.07036 A41 2.11819 0.00000 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0.00000 0.07065 D59 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13483 D60 -0.05509 -0.00000 -0.00000 -0.00000 -0.00000 -0.05509 D61 0.08413 0.00000 0.00000 0.00000 0.00000 0.08413 D62 -3.11932 -0.00000 -0.00000 -0.00000 -0.00000 -3.11932 D63 -3.11872 -0.00000 0.00000 -0.00000 -0.00000 -3.11872 D64 0.08969 -0.00000 0.00000 -0.00000 0.00000 0.08969 D65 0.08537 0.00000 0.00000 0.00000 0.00000 0.08537 D66 -2.98940 0.00000 0.00000 -0.00000 0.00000 -2.98940 D67 -0.03793 -0.00000 -0.00000 -0.00000 -0.00000 -0.03793 D68 3.03346 -0.00000 -0.00000 -0.00000 -0.00000 3.03346 D69 3.04134 0.00000 -0.00000 0.00000 -0.00000 3.04134 D70 -0.03953 0.00000 -0.00000 0.00000 -0.00000 -0.03953 D71 0.06263 -0.00000 0.00000 0.00000 0.00000 0.06263 D72 -3.13178 0.00000 0.00000 -0.00000 0.00000 -3.13178 D73 -3.07481 -0.00000 -0.00000 0.00000 -0.00000 -3.07481 D74 0.01397 -0.00000 0.00000 0.00000 0.00000 0.01397 D75 0.01017 0.00000 -0.00000 0.00000 -0.00000 0.01017 D76 3.13749 0.00000 0.00000 0.00000 0.00000 3.13749 D77 -3.11522 0.00000 -0.00000 -0.00000 -0.00000 -3.11523 D78 0.01209 -0.00000 -0.00000 -0.00000 -0.00000 0.01209 D79 -3.02433 -0.00000 -0.00001 -0.00000 -0.00001 -3.02434 D80 0.11631 -0.00000 -0.00001 -0.00000 -0.00001 0.11629 D81 0.13221 -0.00000 -0.00001 0.00000 -0.00001 0.13220 D82 -3.01034 -0.00000 -0.00001 0.00000 -0.00001 -3.01036 D83 -3.13671 0.00000 -0.00000 -0.00000 -0.00000 -3.13671 D84 0.01639 -0.00000 -0.00000 -0.00000 -0.00000 0.01639 D85 0.00584 0.00000 -0.00000 -0.00000 -0.00000 0.00584 D86 -3.12425 -0.00000 -0.00000 -0.00000 -0.00000 -3.12425 D87 3.13705 0.00000 0.00000 0.00000 0.00000 3.13705 D88 -0.00391 -0.00000 0.00000 0.00000 0.00000 -0.00391 D89 -0.00548 0.00000 0.00000 0.00000 0.00000 -0.00548 D90 3.13675 -0.00000 0.00000 -0.00000 0.00000 3.13675 D91 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D92 -3.13965 -0.00000 -0.00000 0.00000 -0.00000 -3.13965 D93 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D94 -0.00935 0.00000 0.00000 0.00000 0.00000 -0.00935 D95 -0.00224 0.00000 0.00000 0.00000 0.00000 -0.00224 D96 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D97 3.13542 0.00000 0.00000 -0.00000 0.00000 3.13542 D98 -0.00414 0.00000 0.00000 0.00000 0.00000 -0.00414 D99 0.00260 0.00000 -0.00000 -0.00000 -0.00000 0.00260 D100 -3.13989 0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D101 -3.14104 0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D102 -0.00034 0.00000 0.00000 -0.00000 0.00000 -0.00034 D103 0.00131 -0.00000 -0.00000 0.00000 -0.00000 0.00131 D104 -3.14093 0.00000 -0.00000 0.00000 -0.00000 -3.14093 D105 -3.13938 -0.00000 -0.00000 -0.00000 -0.00000 -3.13938 D106 0.00157 0.00000 -0.00000 0.00000 -0.00000 0.00157 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=-1.497871D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.208047 5.309852 7.774258 2 9 0 -0.100077 7.436045 1.226484 3 9 0 2.961880 10.161401 4.845383 4 8 0 2.660663 5.909027 5.050526 5 1 0 1.706638 5.742397 5.046679 6 7 0 4.935979 6.140563 1.563495 7 7 0 4.867226 8.182328 2.562314 8 7 0 4.705167 7.188490 3.481843 9 7 0 1.855293 7.698320 8.789253 10 7 0 -0.101731 9.184263 16.008917 11 6 0 5.005100 7.499258 1.436907 12 6 0 4.737762 5.983896 2.859623 13 6 0 4.390206 7.502691 4.856107 14 6 0 2.875431 7.313026 5.158177 15 6 0 2.032338 8.105175 4.090305 16 6 0 1.286023 7.410457 3.131005 17 6 0 0.620522 8.120960 2.137572 18 6 0 0.623480 9.522939 2.108538 19 6 0 1.399199 10.161457 3.045936 20 6 0 2.110466 9.498374 4.003139 21 6 0 2.509538 7.828008 6.496562 22 6 0 2.180744 7.102601 7.632509 23 6 0 1.777696 5.474001 9.422028 24 6 0 1.639462 6.815317 9.787994 25 6 0 1.272057 7.303367 11.130910 26 6 0 1.173682 6.436041 12.231811 27 6 0 0.820722 6.915170 13.486321 28 6 0 0.559475 8.283926 13.665316 29 6 0 0.660207 9.160172 12.571530 30 6 0 1.013374 8.671799 11.320859 31 6 0 0.194722 8.781862 14.958469 32 1 0 5.166956 7.996425 0.490780 33 1 0 4.606436 5.053353 3.391158 34 1 0 1.267927 6.329261 3.092584 35 1 0 -0.022825 10.040735 1.403435 36 1 0 2.495686 8.903834 6.621719 37 1 0 1.632241 4.600541 10.041296 38 1 0 1.383118 5.377643 12.119437 39 1 0 0.748689 6.239505 14.331498 40 1 0 0.459999 10.216995 12.710463 41 1 0 1.093532 9.341870 10.473141 42 1 0 4.672463 8.538814 5.029109 43 1 0 4.949484 6.843843 5.525605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.260955 0.000000 3 F 5.717001 5.468051 0.000000 4 O 2.825347 4.957496 4.267962 0.000000 5 H 2.806812 4.552642 4.598234 0.968476 0.000000 6 N 6.834125 5.210922 5.552927 4.170138 4.766523 7 N 6.518184 5.197642 3.572041 4.028402 4.702622 8 N 5.309398 5.313972 3.706277 2.877114 3.678461 9 N 2.619051 7.815864 4.779688 4.222354 4.225470 10 N 9.389130 14.885449 11.617444 11.766238 11.631308 11 C 7.264917 5.109903 4.783248 4.591673 5.195851 12 C 5.568431 5.308537 4.954649 3.019933 3.745564 13 C 4.252760 5.774188 3.018106 2.359848 3.215042 14 C 3.361843 4.932239 2.866802 1.424405 1.960966 15 C 4.627765 3.632685 2.379549 2.477879 2.569719 16 C 5.179041 2.355658 3.649012 2.797944 2.574713 17 C 6.495752 1.348500 4.120389 4.188093 3.911536 18 C 7.236113 2.378378 3.655964 5.085840 4.909012 19 C 6.822708 3.603624 2.383272 4.867529 4.860616 20 C 5.636894 4.104816 1.368900 3.779306 3.919109 21 C 2.839808 5.893848 2.894085 2.407561 2.663942 22 C 1.798552 6.808118 4.211235 2.884715 2.959975 23 C 1.710934 8.633805 6.657303 4.480950 4.384150 24 C 2.577760 8.758467 6.113466 4.930296 4.861660 25 C 4.014635 9.999901 7.108566 6.390891 6.296298 26 C 4.712536 11.123834 8.463762 7.352531 7.238184 27 C 6.093388 12.305396 9.475673 8.692546 8.566668 28 C 6.802020 12.485129 9.332078 9.179856 9.058492 29 C 6.343075 11.500466 8.123639 8.434292 8.330642 30 C 5.030736 10.230506 6.924404 7.047237 6.958976 31 C 8.229291 13.800925 10.575197 10.606667 10.477014 32 H 8.307940 5.347609 5.339668 5.606248 6.149038 33 H 5.002961 5.702132 5.559810 2.696611 3.409452 34 H 4.882733 2.564905 4.541705 2.439231 2.086950 35 H 8.242901 2.611837 4.557415 6.129714 5.894063 36 H 3.785207 6.164491 2.225798 3.385962 3.619121 37 H 2.444205 9.420293 7.725841 5.260949 5.124020 38 H 4.423312 11.184512 8.848090 7.203055 7.089543 39 H 6.781695 13.186869 10.500755 9.481630 9.347334 40 H 7.176479 11.829165 8.253604 9.059589 8.961570 41 H 4.978281 9.516172 5.986152 6.606442 6.540535 42 H 4.902589 6.201064 2.364876 3.311129 4.076319 43 H 3.863295 6.658169 3.926762 2.517595 3.458122 6 7 8 9 10 6 N 0.000000 7 N 2.274021 0.000000 8 N 2.198064 1.363640 0.000000 9 N 8.008047 6.934031 6.045685 0.000000 10 N 15.598489 14.370301 13.565285 7.626370 0.000000 11 C 1.366329 1.323682 2.090048 8.001119 15.532626 12 C 1.320523 2.222219 1.356195 6.812370 14.372438 13 C 3.604796 2.439456 1.444480 4.683342 12.140443 14 C 4.306073 3.385475 2.484660 3.791286 11.406296 15 C 4.321527 3.221382 2.890424 4.719850 12.156151 16 C 4.170359 3.707319 3.444257 5.694094 13.073365 17 C 4.782751 4.268333 4.400101 6.778506 13.930775 18 C 5.507739 4.473536 4.898549 7.034099 13.923404 19 C 5.556441 4.022196 4.467435 6.265841 13.086122 20 C 5.020984 3.377525 3.512803 5.119785 12.211929 21 C 5.750673 4.600277 3.783953 2.387737 9.957060 22 C 6.734223 5.838654 4.858818 1.341215 8.927890 23 C 8.495622 7.995994 6.840713 2.313875 7.790083 24 C 8.886208 8.031042 7.021776 1.350466 6.880665 25 C 10.310765 9.333738 8.384967 2.445304 5.405554 26 C 11.316145 10.497188 9.465701 3.729496 4.842101 27 C 12.636816 11.718098 10.735604 4.872998 3.516134 28 C 13.046144 11.909816 11.049428 5.079180 2.596202 29 C 12.189220 10.901358 10.142566 4.227394 3.520903 30 C 10.816659 9.581434 8.790888 2.839985 4.846026 31 C 14.452726 13.261086 12.433659 6.480030 1.163294 32 H 2.155990 2.101345 3.132486 8.939835 16.431148 33 H 2.151970 3.247381 2.139341 6.610905 14.086842 34 H 3.978483 4.082892 3.564326 5.888239 13.298822 35 H 6.310840 5.358103 5.899914 7.972737 14.630785 36 H 6.259099 4.756421 4.205120 2.561557 9.743958 37 H 9.228188 8.901096 7.691994 3.348671 7.722025 38 H 11.163905 10.551961 9.429910 4.086394 5.641205 39 H 13.437451 12.619454 11.587463 5.836882 3.494074 40 H 12.684896 11.249376 10.600034 4.864818 3.501696 41 H 10.217365 8.841182 8.158382 2.473260 5.665537 42 H 4.222740 2.500019 2.053893 4.773003 11.990234 43 H 4.024065 3.252600 2.086968 4.577723 11.869801 11 12 13 14 15 11 C 0.000000 12 C 2.095689 0.000000 13 C 3.474052 2.532485 0.000000 14 C 4.291622 3.243179 1.556202 0.000000 15 C 4.030505 3.651537 2.551270 1.574374 0.000000 16 C 4.087712 3.744760 3.552526 2.577816 1.399956 17 C 4.483522 4.694685 4.688625 3.855052 2.409698 18 C 4.872881 5.478710 5.081216 4.388085 2.814664 19 C 4.762227 5.350957 4.392253 3.841143 2.391625 20 C 4.354413 4.534519 3.147621 2.587475 1.398107 21 C 5.651197 4.646833 2.516712 1.479987 2.468727 22 C 6.820543 5.529040 3.570743 2.578602 3.684343 23 C 8.847597 7.217143 5.638123 4.771527 5.951066 24 C 9.029726 7.634988 5.688812 4.817732 5.855061 25 C 10.389788 9.064563 7.009689 6.184210 7.126784 26 C 11.503919 10.037181 8.116944 7.328121 8.355083 27 C 12.768655 11.363854 9.357724 8.587089 9.548258 28 C 13.035079 11.811487 9.637790 8.870047 9.689279 29 C 12.067169 11.001651 8.728567 7.954682 8.656035 30 C 10.723863 9.627481 7.386665 6.579678 7.323951 31 C 14.408937 13.223082 11.013450 10.265934 11.043175 32 H 1.080985 3.137817 4.461300 5.244303 4.774332 33 H 3.156024 1.079670 2.862183 3.350352 4.053197 34 H 4.251662 3.494754 3.773007 2.796164 2.175694 35 H 5.633849 6.421963 6.151215 5.471596 3.897353 36 H 5.928935 5.263678 2.944451 2.194728 2.694550 37 H 9.685776 7.945714 6.550957 5.722583 6.917864 38 H 11.477650 9.867387 8.143364 7.377795 8.504580 39 H 13.637247 12.148331 10.229336 9.477622 10.488590 40 H 12.455405 11.543718 9.192654 8.444192 9.013277 41 H 10.017441 9.084165 6.767696 5.961562 6.568970 42 H 3.754363 3.352393 1.087726 2.179114 2.835428 43 H 4.141270 2.809234 1.093206 2.157970 3.487232 16 17 18 19 20 16 C 0.000000 17 C 1.390905 0.000000 18 C 2.438644 1.402283 0.000000 19 C 2.754642 2.365395 1.374103 0.000000 20 C 2.408261 2.756364 2.408577 1.364485 0.000000 21 C 3.605317 4.759727 5.068013 4.310993 3.027630 22 C 4.599874 5.802213 6.228752 5.568129 4.349367 23 C 6.600650 7.836374 8.438794 7.922756 6.758008 24 C 6.692878 7.827637 8.205942 7.530586 6.394153 25 C 8.000635 9.053900 9.313987 8.576227 7.505073 26 C 9.153512 10.248834 10.597750 9.915134 8.829864 27 C 10.377590 11.414382 11.674472 10.948729 9.912978 28 C 10.595402 11.529058 11.623183 10.816723 9.860940 29 C 9.621677 10.485658 10.469343 9.606541 8.696837 30 C 8.290900 9.208177 9.259768 8.416786 7.445527 31 C 11.956613 12.844980 12.878422 12.052489 11.144628 32 H 4.730306 4.837096 5.058711 5.041050 4.892305 33 H 4.080290 5.183551 6.122602 6.041381 5.134452 34 H 1.082030 2.131049 3.403416 3.834728 3.403272 35 H 3.408217 2.153692 1.087655 2.175898 3.406397 36 H 3.984789 4.923079 4.925164 3.945900 2.712717 37 H 7.467772 8.711245 9.390221 8.939417 7.789532 38 H 9.215947 10.380028 10.861797 10.257366 9.131471 39 H 11.274347 12.338888 12.656910 11.965316 10.915571 40 H 10.016237 10.779850 10.625877 9.710215 8.891454 41 H 7.594365 8.437777 8.379757 7.478538 6.551304 42 H 4.042767 4.995379 5.088467 4.156947 2.921848 43 H 4.413175 5.643555 6.129291 5.455259 4.174262 21 22 23 24 25 21 C 0.000000 22 C 1.387334 0.000000 23 C 3.825610 2.452991 0.000000 24 C 3.551914 2.240900 1.397200 0.000000 25 C 4.825328 3.620060 2.553924 1.475332 0.000000 26 C 6.051046 4.755213 3.030714 2.516554 1.404960 27 C 7.248593 6.012645 4.417153 3.789186 2.429477 28 C 7.443228 6.357579 5.233090 4.284485 2.809356 29 C 6.488445 5.562334 4.975539 3.769000 2.428471 30 C 5.120969 4.174812 3.796795 2.487606 1.405561 31 C 8.824515 7.773924 6.640777 5.717376 4.242264 32 H 6.569602 7.792348 9.880127 10.013812 11.351782 33 H 4.662535 5.298345 6.674587 7.268216 8.722638 34 H 3.921085 4.694913 6.407277 6.723303 8.097134 35 H 6.103193 7.231162 9.401849 9.136046 10.187918 36 H 1.083171 2.089336 4.485644 3.888486 4.938783 37 H 4.873534 3.516165 1.080548 2.229226 2.936368 38 H 6.236171 4.872803 2.727818 2.751045 2.167471 39 H 8.185973 6.904504 5.074223 4.665669 3.413133 40 H 6.965661 6.200486 5.919976 4.637173 3.412280 41 H 4.484421 3.776976 4.066119 2.674123 2.149424 42 H 2.708673 3.879312 6.088554 5.900552 7.093734 43 H 2.804403 3.488829 5.207574 5.396760 6.719679 26 27 28 29 30 26 C 0.000000 27 C 1.388503 0.000000 28 C 2.418030 1.404914 0.000000 29 C 2.792840 2.429535 1.405106 0.000000 30 C 2.419534 2.795011 2.419287 1.388313 0.000000 31 C 3.727721 2.458381 1.432909 2.461152 3.730216 32 H 12.499314 13.745652 13.959941 12.946414 11.618907 33 H 9.583985 10.941220 11.505339 10.803607 9.427799 34 H 9.140336 10.419839 10.775216 9.911296 8.559018 35 H 11.475154 12.509071 12.400773 11.223558 10.064938 36 H 6.269835 7.340508 7.331130 6.231769 4.932850 37 H 2.894424 4.228979 5.277468 5.304448 4.312240 38 H 1.084757 2.132756 3.393319 3.877436 3.409677 39 H 2.151263 1.084452 2.158532 3.411101 3.879441 40 H 3.877379 3.410884 2.158332 1.084556 2.150548 41 H 3.397526 3.878473 3.405062 2.150354 1.083534 42 H 8.279011 9.433799 9.568997 8.565769 7.279610 43 H 7.706892 8.967986 9.359536 8.567867 7.240121 31 32 33 34 35 31 C 0.000000 32 H 15.318422 0.000000 33 H 12.929334 4.169898 0.000000 34 H 12.164138 4.975063 3.586465 0.000000 35 H 13.615103 5.652077 7.089082 4.277185 0.000000 36 H 8.649319 6.748888 5.451422 4.537688 5.904737 37 H 6.612753 10.734925 7.298987 7.169784 10.341547 38 H 4.589237 12.506044 9.310091 9.077605 11.770888 39 H 2.676482 14.634663 11.661055 11.251260 13.497385 40 H 2.680207 13.281831 11.432654 10.405327 11.318704 41 H 4.608648 10.865107 8.993684 7.973634 9.164837 42 H 10.895018 4.597298 3.851712 4.497013 6.119396 43 H 10.739768 5.169643 2.807027 4.442775 7.206681 36 37 38 39 40 36 H 0.000000 37 H 5.563936 0.000000 38 H 6.625462 2.232626 0.000000 39 H 8.342143 4.676826 2.457340 0.000000 40 H 6.552955 6.327966 4.961934 4.304826 0.000000 41 H 4.122058 4.791335 4.302237 4.962913 2.484516 42 H 2.721764 7.062221 8.431224 10.354577 8.919885 43 H 3.386171 6.035559 7.638543 9.775258 9.118981 41 42 43 41 H 0.000000 42 H 6.564383 0.000000 43 H 6.751786 1.787785 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): 0.3319745 0.0572773 0.0543290 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 2799.1029074234 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2799.0545793425 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27449.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. SCF Done: E(RB3LYP) = -1754.77273048 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000249 0.000000070 0.000000146 2 9 0.000000003 -0.000000411 0.000000018 3 9 -0.000000305 0.000000054 -0.000000061 4 8 0.000000198 -0.000000000 0.000000047 5 1 0.000000218 -0.000000086 0.000000047 6 7 0.000000154 0.000000178 0.000000038 7 7 -0.000000080 0.000000229 -0.000000024 8 7 0.000000035 0.000000182 0.000000004 9 7 -0.000000028 0.000000047 0.000000070 10 7 -0.000000154 -0.000000043 -0.000000047 11 6 -0.000000011 0.000000199 -0.000000014 12 6 0.000000168 0.000000206 0.000000030 13 6 0.000000013 0.000000200 -0.000000015 14 6 0.000000026 -0.000000016 -0.000000037 15 6 -0.000000051 -0.000000122 0.000000029 16 6 -0.000000012 -0.000000219 -0.000000022 17 6 -0.000000102 -0.000000359 -0.000000027 18 6 -0.000000269 -0.000000335 -0.000000078 19 6 -0.000000310 -0.000000077 -0.000000053 20 6 -0.000000205 -0.000000067 -0.000000020 21 6 -0.000000031 0.000000033 -0.000000004 22 6 0.000000069 -0.000000085 -0.000000015 23 6 0.000000262 0.000000060 0.000000023 24 6 0.000000105 -0.000000116 0.000000036 25 6 0.000000058 -0.000000001 -0.000000014 26 6 0.000000162 0.000000010 0.000000025 27 6 0.000000109 0.000000006 0.000000015 28 6 -0.000000054 -0.000000021 -0.000000032 29 6 -0.000000170 -0.000000039 -0.000000036 30 6 -0.000000118 -0.000000032 0.000000001 31 6 -0.000000119 -0.000000017 0.000000001 32 1 -0.000000070 0.000000195 -0.000000029 33 1 0.000000290 0.000000210 0.000000052 34 1 0.000000136 -0.000000206 0.000000038 35 1 -0.000000326 -0.000000383 -0.000000073 36 1 -0.000000159 0.000000087 -0.000000031 37 1 0.000000377 0.000000084 0.000000034 38 1 0.000000280 0.000000068 0.000000065 39 1 0.000000192 0.000000028 0.000000037 40 1 -0.000000296 -0.000000056 -0.000000063 41 1 -0.000000200 -0.000000028 -0.000000050 42 1 -0.000000116 0.000000278 -0.000000029 43 1 0.000000082 0.000000293 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000411 RMS 0.000000145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000019 Search for a local minimum. Step number 44 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 44 DE= -1.96D-11 DEPred=-1.50D-12 R= 1.31D+01 Trust test= 1.31D+01 RLast= 2.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 ITU= -1 -1 0 0 Eigenvalues --- 0.00008 0.00225 0.00464 0.00604 0.00755 Eigenvalues --- 0.01041 0.01295 0.01499 0.01513 0.01732 Eigenvalues --- 0.01766 0.01891 0.01916 0.01972 0.02015 Eigenvalues --- 0.02023 0.02028 0.02084 0.02091 0.02126 Eigenvalues --- 0.02131 0.02145 0.02162 0.02172 0.02187 Eigenvalues --- 0.02272 0.02300 0.02326 0.02412 0.02537 Eigenvalues --- 0.03057 0.04190 0.04454 0.04976 0.05395 Eigenvalues --- 0.05524 0.05942 0.06982 0.07138 0.07634 Eigenvalues --- 0.07860 0.08397 0.09527 0.12850 0.14434 Eigenvalues --- 0.15342 0.15792 0.15868 0.15984 0.16003 Eigenvalues --- 0.16011 0.16022 0.16091 0.16129 0.16438 Eigenvalues --- 0.17303 0.18992 0.20484 0.22038 0.22454 Eigenvalues --- 0.22996 0.23444 0.23793 0.23857 0.24022 Eigenvalues --- 0.24145 0.24565 0.24857 0.24882 0.24994 Eigenvalues --- 0.25060 0.25334 0.25824 0.25860 0.26373 Eigenvalues --- 0.26842 0.29513 0.31309 0.32834 0.33982 Eigenvalues --- 0.34341 0.35108 0.35126 0.35353 0.35404 Eigenvalues --- 0.35414 0.35485 0.35560 0.35651 0.35870 Eigenvalues --- 0.35936 0.36163 0.37499 0.39577 0.40124 Eigenvalues --- 0.40537 0.41192 0.41594 0.41823 0.42477 Eigenvalues --- 0.44442 0.44598 0.44797 0.44836 0.45340 Eigenvalues --- 0.45933 0.46239 0.46469 0.47298 0.48092 Eigenvalues --- 0.49746 0.51208 0.51255 0.52159 0.53064 Eigenvalues --- 0.53245 0.54022 0.55706 0.56268 0.58615 Eigenvalues --- 0.62775 1.25390 1.29282 Eigenvalue 1 is 8.21D-05 Eigenvector: D82 D81 D80 D79 D22 1 0.44635 0.44430 0.40041 0.39836 0.15986 D21 D7 D20 D25 D49 1 0.14230 0.13607 0.13085 0.10962 0.10817 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.48679038D-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: 0.64575 0.35425 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000298 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 3.39877 -0.00000 -0.00000 -0.00000 -0.00000 3.39877 R2 3.23320 -0.00000 -0.00000 -0.00000 -0.00000 3.23320 R3 2.54830 -0.00000 0.00000 -0.00000 -0.00000 2.54830 R4 2.58685 0.00000 0.00000 0.00000 0.00000 2.58685 R5 1.83015 -0.00000 0.00000 -0.00000 -0.00000 1.83015 R6 2.69173 -0.00000 0.00000 -0.00000 0.00000 2.69173 R7 2.58199 0.00000 -0.00000 -0.00000 -0.00000 2.58199 R8 2.49543 -0.00000 -0.00000 -0.00000 -0.00000 2.49543 R9 2.57691 0.00000 -0.00000 0.00000 -0.00000 2.57691 R10 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R11 2.56284 -0.00000 0.00000 -0.00000 0.00000 2.56284 R12 2.72967 0.00000 -0.00000 0.00000 0.00000 2.72967 R13 2.53453 0.00000 0.00000 0.00000 0.00000 2.53453 R14 2.55201 -0.00000 -0.00000 0.00000 -0.00000 2.55201 R15 2.19831 -0.00000 -0.00000 0.00000 -0.00000 2.19831 R16 2.04277 0.00000 0.00000 -0.00000 -0.00000 2.04277 R17 2.04028 -0.00000 -0.00000 -0.00000 -0.00000 2.04028 R18 2.94079 0.00000 0.00000 0.00000 0.00000 2.94079 R19 2.05550 0.00000 -0.00000 0.00000 0.00000 2.05550 R20 2.06586 0.00000 -0.00000 0.00000 0.00000 2.06586 R21 2.97514 0.00000 -0.00000 0.00000 -0.00000 2.97514 R22 2.79677 0.00000 -0.00000 0.00000 0.00000 2.79677 R23 2.64553 0.00000 0.00000 0.00000 0.00000 2.64553 R24 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R25 2.62843 0.00000 0.00000 -0.00000 0.00000 2.62843 R26 2.04474 0.00000 0.00000 -0.00000 -0.00000 2.04474 R27 2.64993 0.00000 -0.00000 0.00000 0.00000 2.64993 R28 2.59668 0.00000 0.00000 0.00000 0.00000 2.59668 R29 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 R30 2.57850 0.00000 0.00000 0.00000 0.00000 2.57850 R31 2.62168 0.00000 -0.00000 0.00000 0.00000 2.62168 R32 2.04690 0.00000 -0.00000 0.00000 0.00000 2.04690 R33 2.64032 -0.00000 0.00000 -0.00000 -0.00000 2.64032 R34 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R35 2.78797 -0.00000 0.00000 -0.00000 -0.00000 2.78797 R36 2.65499 -0.00000 0.00000 -0.00000 -0.00000 2.65499 R37 2.65613 0.00000 0.00000 0.00000 0.00000 2.65613 R38 2.62389 -0.00000 0.00000 -0.00000 0.00000 2.62389 R39 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R40 2.65490 -0.00000 -0.00000 0.00000 -0.00000 2.65490 R41 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R42 2.65526 -0.00000 -0.00000 0.00000 0.00000 2.65526 R43 2.70781 0.00000 -0.00000 0.00000 0.00000 2.70781 R44 2.62353 -0.00000 -0.00000 -0.00000 -0.00000 2.62353 R45 2.04951 -0.00000 -0.00000 0.00000 -0.00000 2.04951 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 A1 1.54725 0.00000 0.00000 0.00000 0.00000 1.54725 A2 1.89485 -0.00000 -0.00000 -0.00000 -0.00000 1.89485 A3 1.78903 0.00000 0.00000 -0.00000 0.00000 1.78903 A4 1.78196 -0.00000 -0.00000 0.00000 0.00000 1.78196 A5 1.91252 0.00000 0.00000 -0.00000 -0.00000 1.91252 A6 2.10473 0.00000 -0.00000 0.00000 0.00000 2.10473 A7 2.25873 -0.00000 0.00000 -0.00000 -0.00000 2.25873 A8 1.96730 -0.00000 -0.00000 -0.00000 -0.00000 1.96730 A9 2.01431 -0.00000 -0.00000 0.00000 -0.00000 2.01431 A10 2.14840 0.00000 0.00000 0.00000 0.00000 2.14840 A11 2.12046 0.00000 -0.00000 -0.00000 -0.00000 2.12046 A12 1.92682 0.00000 -0.00000 0.00000 0.00000 1.92682 A13 2.21897 -0.00000 -0.00000 0.00000 -0.00000 2.21897 A14 2.13736 -0.00000 0.00000 -0.00000 -0.00000 2.13736 A15 1.95024 -0.00000 0.00000 -0.00000 -0.00000 1.95024 A16 1.87752 0.00000 -0.00000 0.00000 0.00000 1.87752 A17 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A18 1.91538 0.00000 -0.00000 -0.00000 -0.00000 1.91538 A19 1.88142 -0.00000 0.00000 0.00000 0.00000 1.88142 A20 1.92189 -0.00000 0.00000 -0.00000 -0.00000 1.92189 A21 1.82577 -0.00000 0.00000 -0.00000 -0.00000 1.82577 A22 1.94329 0.00000 -0.00000 0.00000 0.00000 1.94329 A23 1.95417 -0.00000 -0.00000 -0.00000 -0.00000 1.95417 A24 1.90527 -0.00000 -0.00000 -0.00000 -0.00000 1.90527 A25 1.95387 0.00000 -0.00000 0.00000 -0.00000 1.95387 A26 1.88170 -0.00000 0.00000 -0.00000 0.00000 1.88170 A27 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A28 2.11034 -0.00000 0.00000 -0.00000 -0.00000 2.11034 A29 2.07324 -0.00000 -0.00000 0.00000 -0.00000 2.07324 A30 2.08403 0.00000 0.00000 -0.00000 -0.00000 2.08403 A31 2.12834 -0.00000 0.00000 0.00000 0.00000 2.12834 A32 2.06811 -0.00000 -0.00000 -0.00000 -0.00000 2.06811 A33 2.07007 -0.00000 -0.00000 -0.00000 -0.00000 2.07007 A34 2.08856 -0.00000 0.00000 0.00000 0.00000 2.08856 A35 2.12291 0.00000 0.00000 0.00000 0.00000 2.12291 A36 2.03941 0.00000 0.00000 0.00000 0.00000 2.03941 A37 2.08074 -0.00000 -0.00000 0.00000 0.00000 2.08074 A38 2.16094 -0.00000 -0.00000 -0.00000 -0.00000 2.16094 A39 2.14960 -0.00000 -0.00000 0.00000 -0.00000 2.14960 A40 2.07036 0.00000 -0.00000 0.00000 0.00000 2.07036 A41 2.11819 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0.00000 0.00000 0.07065 D59 -3.13483 0.00000 -0.00000 0.00000 0.00000 -3.13483 D60 -0.05509 0.00000 0.00000 -0.00000 0.00000 -0.05509 D61 0.08413 -0.00000 -0.00000 0.00000 0.00000 0.08413 D62 -3.11932 0.00000 0.00000 0.00000 0.00000 -3.11932 D63 -3.11872 -0.00000 0.00000 -0.00000 -0.00000 -3.11872 D64 0.08969 0.00000 -0.00000 -0.00000 -0.00000 0.08969 D65 0.08537 -0.00000 -0.00000 -0.00000 -0.00000 0.08537 D66 -2.98940 -0.00000 -0.00000 0.00000 -0.00000 -2.98940 D67 -0.03793 0.00000 0.00000 0.00000 0.00000 -0.03793 D68 3.03346 0.00000 0.00000 0.00000 0.00000 3.03346 D69 3.04134 0.00000 0.00000 0.00000 0.00000 3.04134 D70 -0.03953 -0.00000 0.00000 -0.00000 -0.00000 -0.03953 D71 0.06263 0.00000 -0.00000 0.00000 -0.00000 0.06263 D72 -3.13178 0.00000 -0.00000 0.00000 -0.00000 -3.13178 D73 -3.07481 0.00000 0.00000 -0.00000 0.00000 -3.07481 D74 0.01397 0.00000 -0.00000 0.00000 -0.00000 0.01397 D75 0.01017 -0.00000 0.00000 0.00000 0.00000 0.01018 D76 3.13749 -0.00000 -0.00000 -0.00000 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-0.00935 D95 -0.00224 -0.00000 -0.00000 -0.00000 -0.00000 -0.00224 D96 3.14139 -0.00000 -0.00000 0.00000 -0.00000 3.14139 D97 3.13542 -0.00000 -0.00000 -0.00000 -0.00000 3.13542 D98 -0.00414 -0.00000 -0.00000 0.00000 -0.00000 -0.00414 D99 0.00260 -0.00000 0.00000 -0.00000 0.00000 0.00260 D100 -3.13989 -0.00000 0.00000 -0.00000 0.00000 -3.13989 D101 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D102 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 D103 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 D104 -3.14093 -0.00000 0.00000 -0.00000 0.00000 -3.14093 D105 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D106 0.00157 -0.00000 0.00000 -0.00000 0.00000 0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.065626D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.208046 5.309852 7.774257 2 9 0 -0.100077 7.436047 1.226484 3 9 0 2.961882 10.161401 4.845384 4 8 0 2.660662 5.909027 5.050525 5 1 0 1.706636 5.742398 5.046678 6 7 0 4.935978 6.140561 1.563496 7 7 0 4.867227 8.182327 2.562314 8 7 0 4.705167 7.188489 3.481843 9 7 0 1.855293 7.698320 8.789253 10 7 0 -0.101732 9.184263 16.008917 11 6 0 5.005101 7.499256 1.436907 12 6 0 4.737761 5.983895 2.859623 13 6 0 4.390206 7.502690 4.856107 14 6 0 2.875430 7.313026 5.158176 15 6 0 2.032339 8.105176 4.090305 16 6 0 1.286023 7.410458 3.131005 17 6 0 0.620523 8.120962 2.137572 18 6 0 0.623482 9.522941 2.108538 19 6 0 1.399200 10.161459 3.045936 20 6 0 2.110468 9.498374 4.003139 21 6 0 2.509538 7.828008 6.496562 22 6 0 2.180743 7.102601 7.632509 23 6 0 1.777695 5.474002 9.422028 24 6 0 1.639462 6.815317 9.787994 25 6 0 1.272057 7.303367 11.130910 26 6 0 1.173688 6.436042 12.231812 27 6 0 0.820727 6.915170 13.486322 28 6 0 0.559475 8.283926 13.665317 29 6 0 0.660202 9.160171 12.571529 30 6 0 1.013369 8.671798 11.320858 31 6 0 0.194722 8.781862 14.958469 32 1 0 5.166957 7.996423 0.490780 33 1 0 4.606434 5.053351 3.391158 34 1 0 1.267926 6.329262 3.092584 35 1 0 -0.022823 10.040738 1.403435 36 1 0 2.495687 8.903835 6.621719 37 1 0 1.632239 4.600541 10.041296 38 1 0 1.383127 5.377644 12.119439 39 1 0 0.748699 6.239506 14.331500 40 1 0 0.459990 10.216993 12.710462 41 1 0 1.093523 9.341868 10.473139 42 1 0 4.672463 8.538813 5.029109 43 1 0 4.949484 6.843842 5.525605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.260955 0.000000 3 F 5.717001 5.468051 0.000000 4 O 2.825347 4.957496 4.267962 0.000000 5 H 2.806812 4.552642 4.598234 0.968476 0.000000 6 N 6.834124 5.210922 5.552927 4.170137 4.766523 7 N 6.518183 5.197642 3.572042 4.028402 4.702622 8 N 5.309398 5.313972 3.706277 2.877114 3.678461 9 N 2.619051 7.815864 4.779688 4.222354 4.225470 10 N 9.389130 14.885449 11.617444 11.766237 11.631308 11 C 7.264917 5.109903 4.783249 4.591673 5.195851 12 C 5.568431 5.308537 4.954649 3.019933 3.745564 13 C 4.252760 5.774188 3.018106 2.359848 3.215042 14 C 3.361843 4.932239 2.866802 1.424405 1.960966 15 C 4.627766 3.632685 2.379549 2.477879 2.569719 16 C 5.179041 2.355658 3.649012 2.797944 2.574713 17 C 6.495752 1.348500 4.120389 4.188094 3.911536 18 C 7.236113 2.378378 3.655964 5.085840 4.909012 19 C 6.822708 3.603624 2.383272 4.867529 4.860616 20 C 5.636894 4.104816 1.368900 3.779306 3.919109 21 C 2.839808 5.893848 2.894085 2.407561 2.663942 22 C 1.798552 6.808119 4.211235 2.884715 2.959975 23 C 1.710934 8.633805 6.657303 4.480950 4.384150 24 C 2.577760 8.758468 6.113466 4.930296 4.861661 25 C 4.014635 9.999901 7.108566 6.390891 6.296298 26 C 4.712536 11.123836 8.463762 7.352531 7.238185 27 C 6.093388 12.305398 9.475673 8.692546 8.566669 28 C 6.802020 12.485130 9.332079 9.179856 9.058492 29 C 6.343074 11.500464 8.123640 8.434292 8.330641 30 C 5.030736 10.230505 6.924405 7.047237 6.958975 31 C 8.229291 13.800925 10.575197 10.606667 10.477014 32 H 8.307940 5.347610 5.339669 5.606248 6.149037 33 H 5.002961 5.702131 5.559810 2.696610 3.409451 34 H 4.882734 2.564905 4.541705 2.439231 2.086950 35 H 8.242902 2.611837 4.557415 6.129714 5.894063 36 H 3.785207 6.164491 2.225798 3.385962 3.619121 37 H 2.444205 9.420293 7.725841 5.260949 5.124020 38 H 4.423312 11.184515 8.848089 7.203055 7.089545 39 H 6.781695 13.186872 10.500755 9.481630 9.347336 40 H 7.176479 11.829162 8.253606 9.059589 8.961569 41 H 4.978281 9.516169 5.986154 6.606442 6.540534 42 H 4.902589 6.201064 2.364875 3.311129 4.076319 43 H 3.863295 6.658169 3.926762 2.517595 3.458122 6 7 8 9 10 6 N 0.000000 7 N 2.274021 0.000000 8 N 2.198064 1.363640 0.000000 9 N 8.008046 6.934031 6.045685 0.000000 10 N 15.598489 14.370302 13.565286 7.626370 0.000000 11 C 1.366329 1.323682 2.090048 8.001119 15.532626 12 C 1.320523 2.222219 1.356195 6.812370 14.372438 13 C 3.604796 2.439456 1.444480 4.683342 12.140443 14 C 4.306073 3.385475 2.484660 3.791286 11.406296 15 C 4.321527 3.221382 2.890424 4.719851 12.156151 16 C 4.170359 3.707319 3.444257 5.694094 13.073365 17 C 4.782751 4.268333 4.400101 6.778507 13.930775 18 C 5.507739 4.473537 4.898550 7.034100 13.923404 19 C 5.556442 4.022196 4.467436 6.265841 13.086122 20 C 5.020984 3.377526 3.512803 5.119786 12.211929 21 C 5.750673 4.600278 3.783953 2.387737 9.957060 22 C 6.734223 5.838654 4.858818 1.341215 8.927890 23 C 8.495622 7.995994 6.840713 2.313875 7.790083 24 C 8.886207 8.031042 7.021776 1.350466 6.880665 25 C 10.310764 9.333738 8.384967 2.445304 5.405554 26 C 11.316144 10.497187 9.465700 3.729496 4.842101 27 C 12.636815 11.718097 10.735603 4.872997 3.516134 28 C 13.046144 11.909816 11.049428 5.079180 2.596202 29 C 12.189221 10.901359 10.142567 4.227394 3.520903 30 C 10.816660 9.581435 8.790889 2.839985 4.846026 31 C 14.452726 13.261087 12.433660 6.480030 1.163294 32 H 2.155990 2.101345 3.132486 8.939835 16.431149 33 H 2.151970 3.247381 2.139341 6.610905 14.086841 34 H 3.978483 4.082892 3.564326 5.888239 13.298822 35 H 6.310840 5.358104 5.899915 7.972738 14.630785 36 H 6.259099 4.756422 4.205120 2.561557 9.743958 37 H 9.228188 8.901096 7.691994 3.348671 7.722024 38 H 11.163903 10.551959 9.429908 4.086393 5.641205 39 H 13.437449 12.619453 11.587461 5.836882 3.494074 40 H 12.684897 11.249378 10.600036 4.864819 3.501696 41 H 10.217367 8.841185 8.158384 2.473260 5.665537 42 H 4.222740 2.500019 2.053893 4.773003 11.990235 43 H 4.024065 3.252600 2.086968 4.577723 11.869801 11 12 13 14 15 11 C 0.000000 12 C 2.095689 0.000000 13 C 3.474052 2.532485 0.000000 14 C 4.291623 3.243179 1.556202 0.000000 15 C 4.030505 3.651537 2.551270 1.574374 0.000000 16 C 4.087712 3.744760 3.552526 2.577816 1.399956 17 C 4.483522 4.694685 4.688625 3.855052 2.409698 18 C 4.872881 5.478711 5.081216 4.388085 2.814664 19 C 4.762228 5.350957 4.392253 3.841143 2.391625 20 C 4.354414 4.534519 3.147621 2.587475 1.398107 21 C 5.651197 4.646833 2.516712 1.479987 2.468727 22 C 6.820543 5.529040 3.570743 2.578602 3.684343 23 C 8.847597 7.217142 5.638123 4.771527 5.951067 24 C 9.029726 7.634988 5.688812 4.817732 5.855062 25 C 10.389788 9.064563 7.009689 6.184210 7.126784 26 C 11.503918 10.037180 8.116942 7.328120 8.355084 27 C 12.768655 11.363853 9.357722 8.587089 9.548259 28 C 13.035079 11.811487 9.637790 8.870047 9.689279 29 C 12.067170 11.001651 8.728569 7.954683 8.656035 30 C 10.723864 9.627482 7.386666 6.579679 7.323951 31 C 14.408937 13.223082 11.013450 10.265935 11.043176 32 H 1.080985 3.137817 4.461300 5.244303 4.774332 33 H 3.156024 1.079670 2.862183 3.350352 4.053197 34 H 4.251662 3.494754 3.773007 2.796164 2.175694 35 H 5.633850 6.421964 6.151215 5.471596 3.897353 36 H 5.928935 5.263678 2.944451 2.194728 2.694551 37 H 9.685776 7.945713 6.550957 5.722583 6.917864 38 H 11.477648 9.867385 8.143361 7.377794 8.504581 39 H 13.637246 12.148330 10.229335 9.477621 10.488591 40 H 12.455407 11.543720 9.192656 8.444193 9.013276 41 H 10.017443 9.084167 6.767699 5.961562 6.568969 42 H 3.754363 3.352393 1.087726 2.179114 2.835428 43 H 4.141270 2.809234 1.093206 2.157970 3.487232 16 17 18 19 20 16 C 0.000000 17 C 1.390905 0.000000 18 C 2.438644 1.402283 0.000000 19 C 2.754642 2.365395 1.374103 0.000000 20 C 2.408261 2.756364 2.408577 1.364485 0.000000 21 C 3.605318 4.759727 5.068014 4.310993 3.027630 22 C 4.599874 5.802213 6.228753 5.568130 4.349367 23 C 6.600650 7.836374 8.438795 7.922756 6.758009 24 C 6.692878 7.827638 8.205942 7.530587 6.394153 25 C 8.000635 9.053900 9.313988 8.576227 7.505073 26 C 9.153513 10.248836 10.597752 9.915135 8.829864 27 C 10.377592 11.414383 11.674474 10.948730 9.912978 28 C 10.595402 11.529058 11.623183 10.816724 9.860940 29 C 9.621676 10.485657 10.469343 9.606541 8.696837 30 C 8.290900 9.208176 9.259768 8.416786 7.445527 31 C 11.956613 12.844980 12.878422 12.052489 11.144628 32 H 4.730306 4.837096 5.058712 5.041051 4.892305 33 H 4.080289 5.183551 6.122602 6.041381 5.134452 34 H 1.082030 2.131049 3.403416 3.834728 3.403272 35 H 3.408217 2.153692 1.087655 2.175898 3.406397 36 H 3.984789 4.923079 4.925164 3.945900 2.712717 37 H 7.467773 8.711245 9.390222 8.939417 7.789533 38 H 9.215949 10.380030 10.861799 10.257368 9.131471 39 H 11.274349 12.338890 12.656912 11.965318 10.915571 40 H 10.016235 10.779848 10.625875 9.710214 8.891455 41 H 7.594363 8.437774 8.379754 7.478537 6.551304 42 H 4.042767 4.995379 5.088467 4.156947 2.921848 43 H 4.413175 5.643555 6.129291 5.455259 4.174261 21 22 23 24 25 21 C 0.000000 22 C 1.387334 0.000000 23 C 3.825610 2.452991 0.000000 24 C 3.551914 2.240900 1.397200 0.000000 25 C 4.825328 3.620060 2.553924 1.475332 0.000000 26 C 6.051046 4.755213 3.030714 2.516554 1.404960 27 C 7.248592 6.012645 4.417153 3.789186 2.429477 28 C 7.443228 6.357579 5.233090 4.284485 2.809356 29 C 6.488445 5.562334 4.975539 3.769000 2.428471 30 C 5.120970 4.174812 3.796794 2.487606 1.405561 31 C 8.824516 7.773924 6.640777 5.717376 4.242264 32 H 6.569602 7.792348 9.880127 10.013812 11.351782 33 H 4.662534 5.298344 6.674586 7.268215 8.722637 34 H 3.921085 4.694913 6.407277 6.723303 8.097135 35 H 6.103193 7.231162 9.401850 9.136047 10.187919 36 H 1.083171 2.089336 4.485644 3.888486 4.938783 37 H 4.873534 3.516165 1.080548 2.229226 2.936368 38 H 6.236170 4.872803 2.727818 2.751044 2.167471 39 H 8.185972 6.904504 5.074224 4.665669 3.413133 40 H 6.965662 6.200487 5.919976 4.637173 3.412280 41 H 4.484421 3.776976 4.066118 2.674123 2.149424 42 H 2.708673 3.879312 6.088554 5.900552 7.093734 43 H 2.804403 3.488828 5.207573 5.396760 6.719678 26 27 28 29 30 26 C 0.000000 27 C 1.388503 0.000000 28 C 2.418030 1.404914 0.000000 29 C 2.792840 2.429535 1.405106 0.000000 30 C 2.419534 2.795011 2.419287 1.388313 0.000000 31 C 3.727721 2.458381 1.432909 2.461152 3.730216 32 H 12.499313 13.745652 13.959942 12.946415 11.618908 33 H 9.583983 10.941219 11.505339 10.803607 9.427799 34 H 9.140338 10.419840 10.775216 9.911295 8.559017 35 H 11.475156 12.509072 12.400774 11.223557 10.064937 36 H 6.269835 7.340508 7.331130 6.231770 4.932851 37 H 2.894424 4.228979 5.277468 5.304447 4.312239 38 H 1.084757 2.132756 3.393319 3.877436 3.409677 39 H 2.151263 1.084452 2.158532 3.411101 3.879441 40 H 3.877379 3.410884 2.158332 1.084556 2.150548 41 H 3.397526 3.878473 3.405062 2.150354 1.083534 42 H 8.279010 9.433797 9.568998 8.565771 7.279612 43 H 7.706890 8.967984 9.359536 8.567868 7.240123 31 32 33 34 35 31 C 0.000000 32 H 15.318423 0.000000 33 H 12.929334 4.169898 0.000000 34 H 12.164138 4.975063 3.586465 0.000000 35 H 13.615103 5.652078 7.089082 4.277185 0.000000 36 H 8.649319 6.748889 5.451421 4.537688 5.904737 37 H 6.612752 10.734925 7.298986 7.169784 10.341548 38 H 4.589237 12.506042 9.310089 9.077607 11.770891 39 H 2.676482 14.634661 11.661053 11.251262 13.497388 40 H 2.680207 13.281834 11.432655 10.405325 11.318702 41 H 4.608648 10.865109 8.993685 7.973632 9.164834 42 H 10.895019 4.597298 3.851712 4.497012 6.119396 43 H 10.739767 5.169643 2.807027 4.442775 7.206682 36 37 38 39 40 36 H 0.000000 37 H 5.563936 0.000000 38 H 6.625461 2.232627 0.000000 39 H 8.342143 4.676826 2.457340 0.000000 40 H 6.552956 6.327966 4.961934 4.304826 0.000000 41 H 4.122060 4.791335 4.302237 4.962913 2.484516 42 H 2.721765 7.062221 8.431221 10.354575 8.919888 43 H 3.386171 6.035559 7.638539 9.775255 9.118984 41 42 43 41 H 0.000000 42 H 6.564387 0.000000 43 H 6.751790 1.787785 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): 0.3319745 0.0572773 0.0543290 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 2799.1028833864 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2799.0545553051 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27449.chk" B after Tr= -0.000004 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1754.77273048 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000286 0.000000024 0.000000022 2 9 -0.000000003 -0.000000414 0.000000007 3 9 -0.000000342 0.000000014 -0.000000100 4 8 0.000000187 0.000000015 0.000000036 5 1 0.000000207 -0.000000109 0.000000052 6 7 0.000000156 0.000000178 0.000000025 7 7 -0.000000087 0.000000214 -0.000000038 8 7 0.000000038 0.000000191 -0.000000002 9 7 0.000000005 -0.000000008 -0.000000033 10 7 -0.000000160 -0.000000036 -0.000000035 11 6 -0.000000011 0.000000227 0.000000010 12 6 0.000000167 0.000000204 0.000000047 13 6 0.000000019 0.000000217 0.000000003 14 6 0.000000036 0.000000029 0.000000015 15 6 -0.000000084 -0.000000063 -0.000000018 16 6 0.000000017 -0.000000187 0.000000009 17 6 -0.000000079 -0.000000329 -0.000000002 18 6 -0.000000240 -0.000000280 -0.000000035 19 6 -0.000000298 -0.000000229 -0.000000047 20 6 -0.000000227 -0.000000049 -0.000000026 21 6 -0.000000042 0.000000045 0.000000013 22 6 0.000000057 0.000000053 0.000000013 23 6 0.000000261 0.000000027 0.000000065 24 6 0.000000096 0.000000048 0.000000009 25 6 0.000000046 0.000000028 0.000000002 26 6 0.000000155 0.000000025 0.000000040 27 6 0.000000097 0.000000017 0.000000034 28 6 -0.000000058 -0.000000006 -0.000000025 29 6 -0.000000162 -0.000000041 -0.000000039 30 6 -0.000000116 -0.000000021 -0.000000019 31 6 -0.000000107 -0.000000030 -0.000000022 32 1 -0.000000071 0.000000191 -0.000000028 33 1 0.000000292 0.000000201 0.000000057 34 1 0.000000133 -0.000000208 0.000000038 35 1 -0.000000317 -0.000000400 -0.000000060 36 1 -0.000000156 0.000000007 -0.000000037 37 1 0.000000361 -0.000000017 0.000000101 38 1 0.000000281 0.000000019 0.000000055 39 1 0.000000182 0.000000017 0.000000043 40 1 -0.000000286 -0.000000062 -0.000000061 41 1 -0.000000191 -0.000000046 -0.000000030 42 1 -0.000000121 0.000000243 -0.000000039 43 1 0.000000076 0.000000299 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000414 RMS 0.000000142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000051 RMS 0.000000010 Search for a local minimum. Step number 45 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 45 Trust test= 0.00D+00 RLast= 9.81D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 ITU= 1 -1 -1 0 0 Eigenvalues --- 0.00025 0.00171 0.00363 0.00599 0.00647 Eigenvalues --- 0.01041 0.01291 0.01434 0.01491 0.01663 Eigenvalues --- 0.01737 0.01777 0.01899 0.01978 0.02007 Eigenvalues --- 0.02015 0.02024 0.02083 0.02093 0.02125 Eigenvalues --- 0.02129 0.02143 0.02160 0.02171 0.02187 Eigenvalues --- 0.02268 0.02299 0.02323 0.02405 0.02539 Eigenvalues --- 0.02862 0.03526 0.04361 0.04916 0.05419 Eigenvalues --- 0.05485 0.05592 0.06899 0.07177 0.07409 Eigenvalues --- 0.07760 0.08014 0.09350 0.12648 0.13827 Eigenvalues --- 0.14680 0.15280 0.15840 0.15989 0.16002 Eigenvalues --- 0.16008 0.16016 0.16043 0.16100 0.16381 Eigenvalues --- 0.17190 0.17840 0.19785 0.22033 0.22230 Eigenvalues --- 0.22981 0.23431 0.23734 0.23823 0.24017 Eigenvalues --- 0.24070 0.24424 0.24792 0.24878 0.25002 Eigenvalues --- 0.25042 0.25335 0.25727 0.25853 0.26296 Eigenvalues --- 0.26550 0.28648 0.31014 0.31752 0.33934 Eigenvalues --- 0.34350 0.34801 0.35056 0.35288 0.35377 Eigenvalues --- 0.35407 0.35482 0.35561 0.35586 0.35866 Eigenvalues --- 0.35928 0.36121 0.36951 0.37944 0.39886 Eigenvalues --- 0.40435 0.40567 0.41454 0.41775 0.42222 Eigenvalues --- 0.42397 0.44353 0.44765 0.44820 0.45070 Eigenvalues --- 0.45500 0.46191 0.46478 0.46644 0.47810 Eigenvalues --- 0.49796 0.50558 0.51285 0.52102 0.52172 Eigenvalues --- 0.53039 0.53767 0.54124 0.55664 0.56668 Eigenvalues --- 0.62279 0.75440 1.25743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-8.10945577D-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: 0.73336 0.26664 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000214 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 3.39877 0.00000 0.00000 -0.00000 0.00000 3.39877 R2 3.23320 0.00000 0.00000 -0.00000 -0.00000 3.23320 R3 2.54830 0.00000 0.00000 0.00000 0.00000 2.54830 R4 2.58685 -0.00000 -0.00000 -0.00000 -0.00000 2.58685 R5 1.83015 0.00000 0.00000 0.00000 0.00000 1.83015 R6 2.69173 0.00000 -0.00000 -0.00000 -0.00000 2.69173 R7 2.58199 0.00000 0.00000 0.00000 0.00000 2.58199 R8 2.49543 0.00000 0.00000 -0.00000 -0.00000 2.49543 R9 2.57691 0.00000 0.00000 0.00000 0.00000 2.57691 R10 2.50140 -0.00000 -0.00000 -0.00000 -0.00000 2.50140 R11 2.56284 -0.00000 -0.00000 -0.00000 -0.00000 2.56284 R12 2.72967 -0.00000 -0.00000 -0.00000 -0.00000 2.72967 R13 2.53453 -0.00000 -0.00000 -0.00000 -0.00000 2.53453 R14 2.55201 -0.00000 0.00000 0.00000 0.00000 2.55201 R15 2.19831 -0.00000 0.00000 -0.00000 -0.00000 2.19831 R16 2.04277 0.00000 0.00000 0.00000 0.00000 2.04277 R17 2.04028 -0.00000 0.00000 0.00000 0.00000 2.04028 R18 2.94079 0.00000 -0.00000 0.00000 0.00000 2.94079 R19 2.05550 -0.00000 -0.00000 0.00000 0.00000 2.05551 R20 2.06586 -0.00000 -0.00000 -0.00000 -0.00000 2.06586 R21 2.97514 -0.00000 0.00000 -0.00000 -0.00000 2.97514 R22 2.79677 -0.00000 -0.00000 0.00000 0.00000 2.79677 R23 2.64553 -0.00000 -0.00000 0.00000 0.00000 2.64553 R24 2.64204 -0.00000 -0.00000 0.00000 0.00000 2.64204 R25 2.62843 -0.00000 -0.00000 -0.00000 -0.00000 2.62843 R26 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R27 2.64993 0.00000 -0.00000 0.00000 0.00000 2.64993 R28 2.59668 -0.00000 -0.00000 0.00000 -0.00000 2.59668 R29 2.05537 0.00000 -0.00000 0.00000 0.00000 2.05537 R30 2.57850 -0.00000 -0.00000 0.00000 0.00000 2.57850 R31 2.62168 -0.00000 -0.00000 0.00000 0.00000 2.62168 R32 2.04690 -0.00000 -0.00000 0.00000 -0.00000 2.04690 R33 2.64032 0.00000 0.00000 -0.00000 -0.00000 2.64032 R34 2.04194 0.00000 0.00000 -0.00000 -0.00000 2.04194 R35 2.78797 0.00000 0.00000 0.00000 0.00000 2.78797 R36 2.65499 0.00000 0.00000 -0.00000 -0.00000 2.65499 R37 2.65613 -0.00000 -0.00000 -0.00000 -0.00000 2.65613 R38 2.62389 0.00000 -0.00000 -0.00000 -0.00000 2.62389 R39 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R40 2.65490 -0.00000 0.00000 0.00000 0.00000 2.65490 R41 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R42 2.65526 -0.00000 -0.00000 -0.00000 -0.00000 2.65526 R43 2.70781 -0.00000 -0.00000 0.00000 0.00000 2.70781 R44 2.62353 -0.00000 0.00000 -0.00000 -0.00000 2.62353 R45 2.04951 -0.00000 0.00000 0.00000 0.00000 2.04951 R46 2.04758 -0.00000 -0.00000 -0.00000 -0.00000 2.04758 A1 1.54725 -0.00000 -0.00000 -0.00000 -0.00000 1.54725 A2 1.89485 0.00000 0.00000 0.00000 0.00000 1.89485 A3 1.78903 0.00000 -0.00000 -0.00000 -0.00000 1.78903 A4 1.78196 -0.00000 -0.00000 -0.00000 -0.00000 1.78196 A5 1.91252 0.00000 0.00000 -0.00000 -0.00000 1.91252 A6 2.10473 -0.00000 -0.00000 -0.00000 -0.00000 2.10473 A7 2.25873 0.00000 0.00000 0.00000 0.00000 2.25873 A8 1.96730 0.00000 0.00000 -0.00000 0.00000 1.96730 A9 2.01431 -0.00000 0.00000 0.00000 0.00000 2.01431 A10 2.14840 -0.00000 -0.00000 -0.00000 -0.00000 2.14840 A11 2.12046 0.00000 0.00000 0.00000 0.00000 2.12046 A12 1.92682 -0.00000 -0.00000 0.00000 0.00000 1.92682 A13 2.21897 0.00000 0.00000 -0.00000 -0.00000 2.21897 A14 2.13736 0.00000 0.00000 0.00000 0.00000 2.13736 A15 1.95024 0.00000 0.00000 0.00000 0.00000 1.95024 A16 1.87752 -0.00000 -0.00000 -0.00000 -0.00000 1.87752 A17 1.91772 0.00000 -0.00000 -0.00000 -0.00000 1.91772 A18 1.91538 -0.00000 0.00000 0.00000 0.00000 1.91538 A19 1.88142 0.00000 -0.00000 -0.00000 -0.00000 1.88142 A20 1.92189 0.00000 0.00000 0.00000 0.00000 1.92189 A21 1.82577 0.00000 0.00000 0.00000 0.00000 1.82577 A22 1.94329 -0.00000 -0.00000 -0.00000 -0.00000 1.94329 A23 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A24 1.90527 0.00000 0.00000 0.00000 0.00000 1.90527 A25 1.95387 -0.00000 0.00000 0.00000 0.00000 1.95387 A26 1.88170 -0.00000 -0.00000 -0.00000 -0.00000 1.88170 A27 2.09506 -0.00000 -0.00000 -0.00000 -0.00000 2.09506 A28 2.11034 0.00000 0.00000 0.00000 0.00000 2.11034 A29 2.07324 0.00000 0.00000 0.00000 0.00000 2.07324 A30 2.08403 0.00000 0.00000 0.00000 0.00000 2.08403 A31 2.12834 -0.00000 -0.00000 -0.00000 -0.00000 2.12834 A32 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A33 2.07007 0.00000 0.00000 0.00000 0.00000 2.07007 A34 2.08856 0.00000 -0.00000 -0.00000 -0.00000 2.08856 A35 2.12291 -0.00000 -0.00000 -0.00000 -0.00000 2.12291 A36 2.03941 -0.00000 -0.00000 -0.00000 -0.00000 2.03941 A37 2.08074 -0.00000 -0.00000 -0.00000 -0.00000 2.08074 A38 2.16094 0.00000 0.00000 0.00000 0.00000 2.16094 A39 2.14960 0.00000 0.00000 0.00000 0.00000 2.14960 A40 2.07036 -0.00000 -0.00000 0.00000 0.00000 2.07036 A41 2.11819 0.00000 0.00000 0.00000 0.00000 2.11819 A42 2.09308 -0.00000 -0.00000 -0.00000 -0.00000 2.09308 A43 2.23586 -0.00000 0.00000 -0.00000 -0.00000 2.23586 A44 2.04121 0.00000 -0.00000 0.00000 0.00000 2.04121 A45 2.00611 0.00000 -0.00000 -0.00000 -0.00000 2.00611 A46 1.95891 0.00000 0.00000 -0.00000 -0.00000 1.95891 A47 2.19214 -0.00000 -0.00000 0.00000 0.00000 2.19214 A48 2.13110 -0.00000 -0.00000 0.00000 0.00000 2.13110 A49 1.94900 -0.00000 -0.00000 0.00000 0.00000 1.94900 A50 2.10395 0.00000 -0.00000 -0.00000 -0.00000 2.10395 A51 2.23013 0.00000 0.00000 0.00000 0.00000 2.23013 A52 2.00223 -0.00000 -0.00000 0.00000 0.00000 2.00223 A53 2.09056 0.00000 0.00000 -0.00000 -0.00000 2.09056 A54 2.19030 -0.00000 0.00000 0.00000 0.00000 2.19030 A55 2.12524 -0.00000 0.00000 0.00000 0.00000 2.12524 A56 2.08393 0.00000 -0.00000 0.00000 -0.00000 2.08393 A57 2.07401 -0.00000 -0.00000 -0.00000 -0.00000 2.07401 A58 2.10917 -0.00000 0.00000 0.00000 0.00000 2.10917 A59 2.10324 0.00000 0.00000 0.00000 0.00000 2.10324 A60 2.07072 0.00000 -0.00000 -0.00000 -0.00000 2.07072 A61 2.09274 -0.00000 0.00000 0.00000 0.00000 2.09274 A62 2.10138 0.00000 -0.00000 0.00000 0.00000 2.10138 A63 2.08905 0.00000 -0.00000 -0.00000 -0.00000 2.08905 A64 2.08870 0.00000 -0.00000 -0.00000 -0.00000 2.08870 A65 2.09540 -0.00000 0.00000 -0.00000 -0.00000 2.09540 A66 2.09908 0.00000 0.00000 0.00000 0.00000 2.09908 A67 2.09454 0.00000 0.00000 -0.00000 -0.00000 2.09454 A68 2.08831 -0.00000 -0.00000 0.00000 0.00000 2.08831 A69 2.10034 -0.00000 -0.00000 0.00000 0.00000 2.10034 A70 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A71 2.07457 -0.00000 -0.00000 -0.00000 -0.00000 2.07457 A72 2.10142 0.00000 -0.00000 -0.00000 -0.00000 2.10142 A73 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 A74 3.14108 -0.00000 -0.00000 -0.00000 -0.00000 3.14108 D1 -0.00486 0.00000 0.00000 0.00000 0.00000 -0.00486 D2 3.08840 0.00000 0.00000 0.00000 0.00000 3.08840 D3 -0.00283 -0.00000 0.00000 0.00000 0.00000 -0.00283 D4 3.12390 -0.00000 0.00000 0.00000 0.00000 3.12390 D5 -2.94009 -0.00000 -0.00000 -0.00000 -0.00000 -2.94009 D6 -0.88446 0.00000 -0.00000 -0.00000 -0.00000 -0.88446 D7 1.22355 -0.00000 -0.00000 -0.00000 -0.00000 1.22355 D8 0.00322 0.00000 0.00000 -0.00000 -0.00000 0.00322 D9 3.13833 0.00000 0.00000 0.00000 0.00000 3.13833 D10 -0.01178 -0.00000 -0.00000 -0.00000 -0.00000 -0.01178 D11 3.12098 0.00000 0.00000 0.00000 0.00000 3.12098 D12 -0.01340 -0.00000 -0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03791 -0.00000 -0.00000 0.00000 0.00000 -3.03791 D14 0.00634 -0.00000 0.00000 0.00000 0.00000 0.00634 D15 -3.12888 -0.00000 0.00000 0.00000 0.00000 -3.12888 D16 0.01670 0.00000 0.00000 0.00000 0.00000 0.01670 D17 -3.11655 -0.00000 -0.00000 -0.00000 -0.00000 -3.11655 D18 3.02776 0.00000 0.00000 -0.00000 -0.00000 3.02775 D19 -0.10549 -0.00000 -0.00000 -0.00000 -0.00000 -0.10550 D20 1.75555 -0.00000 -0.00000 -0.00000 -0.00000 1.75555 D21 -0.34784 -0.00000 -0.00000 -0.00000 -0.00000 -0.34784 D22 -2.44007 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0.00000 0.00000 0.00000 -3.12214 D41 1.92296 0.00000 -0.00000 0.00000 0.00000 1.92296 D42 -1.11517 0.00000 0.00000 0.00000 0.00000 -1.11517 D43 -2.23402 -0.00000 -0.00000 0.00000 0.00000 -2.23402 D44 1.01104 -0.00000 0.00000 0.00000 0.00000 1.01104 D45 0.16315 -0.00000 -0.00000 0.00000 0.00000 0.16315 D46 -2.98267 0.00000 -0.00000 0.00000 0.00000 -2.98267 D47 -1.88086 -0.00000 -0.00000 0.00000 0.00000 -1.88086 D48 1.25651 -0.00000 -0.00000 0.00000 0.00000 1.25651 D49 2.30650 -0.00000 -0.00000 -0.00000 -0.00000 2.30650 D50 -0.83931 -0.00000 -0.00000 0.00000 0.00000 -0.83931 D51 -3.06447 -0.00000 0.00000 0.00000 0.00000 -3.06447 D52 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D53 -0.02415 0.00000 0.00000 0.00000 0.00000 -0.02415 D54 3.03731 0.00000 0.00000 0.00000 0.00000 3.03731 D55 0.02752 0.00000 0.00000 0.00000 0.00000 0.02752 D56 3.11005 -0.00000 -0.00000 -0.00000 -0.00000 3.11005 D57 -3.01188 0.00000 0.00000 0.00000 0.00000 -3.01188 D58 0.07065 -0.00000 -0.00000 -0.00000 -0.00000 0.07065 D59 -3.13483 -0.00000 -0.00000 -0.00000 -0.00000 -3.13483 D60 -0.05509 0.00000 -0.00000 -0.00000 -0.00000 -0.05509 D61 0.08413 -0.00000 -0.00000 -0.00000 -0.00000 0.08413 D62 -3.11932 -0.00000 -0.00000 -0.00000 -0.00000 -3.11932 D63 -3.11872 0.00000 0.00000 0.00000 0.00000 -3.11872 D64 0.08969 0.00000 0.00000 0.00000 0.00000 0.08969 D65 0.08537 0.00000 0.00000 0.00000 0.00000 0.08538 D66 -2.98940 -0.00000 0.00000 0.00000 0.00000 -2.98940 D67 -0.03793 -0.00000 -0.00000 -0.00000 -0.00000 -0.03793 D68 3.03346 -0.00000 -0.00000 -0.00000 -0.00000 3.03346 D69 3.04134 -0.00000 -0.00000 -0.00000 -0.00000 3.04134 D70 -0.03953 0.00000 0.00000 0.00000 0.00000 -0.03953 D71 0.06263 -0.00000 0.00000 0.00000 0.00000 0.06263 D72 -3.13178 0.00000 0.00000 0.00000 0.00000 -3.13178 D73 -3.07481 -0.00000 -0.00000 0.00000 0.00000 -3.07481 D74 0.01397 -0.00000 0.00000 0.00000 0.00000 0.01397 D75 0.01018 0.00000 -0.00000 -0.00000 -0.00000 0.01017 D76 3.13749 0.00000 0.00000 0.00000 0.00000 3.13749 D77 -3.11523 -0.00000 -0.00000 -0.00000 -0.00000 -3.11523 D78 0.01209 -0.00000 -0.00000 0.00000 -0.00000 0.01209 D79 -3.02433 -0.00000 -0.00000 -0.00000 -0.00000 -3.02434 D80 0.11630 -0.00000 -0.00000 -0.00000 -0.00000 0.11629 D81 0.13220 -0.00000 -0.00000 -0.00000 -0.00000 0.13220 D82 -3.01035 -0.00000 -0.00000 -0.00000 -0.00000 -3.01036 D83 -3.13671 0.00000 -0.00000 -0.00000 -0.00000 -3.13671 D84 0.01639 -0.00000 -0.00000 -0.00000 -0.00000 0.01639 D85 0.00584 0.00000 -0.00000 -0.00000 -0.00000 0.00584 D86 -3.12425 -0.00000 -0.00000 -0.00000 -0.00000 -3.12425 D87 3.13705 0.00000 0.00000 0.00000 0.00000 3.13705 D88 -0.00391 -0.00000 0.00000 0.00000 0.00000 -0.00391 D89 -0.00548 0.00000 0.00000 0.00000 0.00000 -0.00548 D90 3.13675 -0.00000 0.00000 0.00000 0.00000 3.13675 D91 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D92 -3.13965 -0.00000 -0.00000 -0.00000 -0.00000 -3.13965 D93 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D94 -0.00935 0.00000 0.00000 0.00000 0.00000 -0.00935 D95 -0.00224 0.00000 0.00000 0.00000 0.00000 -0.00224 D96 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D97 3.13542 0.00000 0.00000 0.00000 0.00000 3.13542 D98 -0.00414 0.00000 0.00000 0.00000 0.00000 -0.00414 D99 0.00260 0.00000 -0.00000 -0.00000 -0.00000 0.00260 D100 -3.13989 0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D101 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D102 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D103 0.00131 -0.00000 -0.00000 -0.00000 -0.00000 0.00131 D104 -3.14093 0.00000 -0.00000 0.00000 0.00000 -3.14093 D105 -3.13938 -0.00000 -0.00000 -0.00000 -0.00000 -3.13938 D106 0.00157 0.00000 -0.00000 0.00000 0.00000 0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.143705D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.208048 5.309852 7.774258 2 9 0 -0.100078 7.436046 1.226485 3 9 0 2.961883 10.161401 4.845383 4 8 0 2.660663 5.909026 5.050526 5 1 0 1.706637 5.742397 5.046680 6 7 0 4.935977 6.140562 1.563495 7 7 0 4.867226 8.182328 2.562313 8 7 0 4.705168 7.188489 3.481843 9 7 0 1.855293 7.698320 8.789253 10 7 0 -0.101733 9.184263 16.008917 11 6 0 5.005098 7.499258 1.436906 12 6 0 4.737762 5.983896 2.859622 13 6 0 4.390207 7.502690 4.856107 14 6 0 2.875431 7.313026 5.158177 15 6 0 2.032339 8.105175 4.090306 16 6 0 1.286023 7.410457 3.131006 17 6 0 0.620522 8.120961 2.137573 18 6 0 0.623481 9.522940 2.108539 19 6 0 1.399200 10.161458 3.045936 20 6 0 2.110468 9.498374 4.003139 21 6 0 2.509538 7.828008 6.496562 22 6 0 2.180744 7.102601 7.632509 23 6 0 1.777697 5.474002 9.422029 24 6 0 1.639463 6.815317 9.787994 25 6 0 1.272057 7.303367 11.130910 26 6 0 1.173684 6.436041 12.231811 27 6 0 0.820723 6.915170 13.486321 28 6 0 0.559474 8.283926 13.665316 29 6 0 0.660204 9.160171 12.571529 30 6 0 1.013372 8.671798 11.320858 31 6 0 0.194721 8.781862 14.958468 32 1 0 5.166954 7.996425 0.490779 33 1 0 4.606437 5.053352 3.391157 34 1 0 1.267926 6.329261 3.092585 35 1 0 -0.022824 10.040737 1.403437 36 1 0 2.495687 8.903834 6.621719 37 1 0 1.632242 4.600541 10.041297 38 1 0 1.383121 5.377643 12.119438 39 1 0 0.748692 6.239505 14.331499 40 1 0 0.459995 10.216994 12.710462 41 1 0 1.093529 9.341869 10.473140 42 1 0 4.672464 8.538813 5.029109 43 1 0 4.949485 6.843842 5.525605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.260955 0.000000 3 F 5.717001 5.468051 0.000000 4 O 2.825348 4.957496 4.267962 0.000000 5 H 2.806812 4.552642 4.598234 0.968476 0.000000 6 N 6.834125 5.210922 5.552925 4.170137 4.766524 7 N 6.518183 5.197641 3.572040 4.028401 4.702622 8 N 5.309398 5.313973 3.706277 2.877114 3.678461 9 N 2.619051 7.815863 4.779688 4.222354 4.225469 10 N 9.389130 14.885447 11.617445 11.766238 11.631306 11 C 7.264917 5.109902 4.783247 4.591673 5.195851 12 C 5.568431 5.308538 4.954648 3.019934 3.745565 13 C 4.252759 5.774188 3.018106 2.359848 3.215042 14 C 3.361843 4.932239 2.866802 1.424405 1.960966 15 C 4.627765 3.632685 2.379549 2.477879 2.569719 16 C 5.179041 2.355658 3.649012 2.797944 2.574713 17 C 6.495752 1.348500 4.120389 4.188093 3.911536 18 C 7.236113 2.378378 3.655964 5.085840 4.909013 19 C 6.822708 3.603624 2.383272 4.867529 4.860617 20 C 5.636894 4.104816 1.368900 3.779306 3.919110 21 C 2.839808 5.893848 2.894085 2.407561 2.663941 22 C 1.798552 6.808118 4.211235 2.884715 2.959974 23 C 1.710934 8.633805 6.657303 4.480950 4.384149 24 C 2.577760 8.758466 6.113466 4.930296 4.861659 25 C 4.014635 9.999899 7.108566 6.390891 6.296296 26 C 4.712536 11.123834 8.463762 7.352531 7.238183 27 C 6.093388 12.305395 9.475673 8.692546 8.566667 28 C 6.802020 12.485128 9.332079 9.179856 9.058490 29 C 6.343074 11.500463 8.123639 8.434292 8.330640 30 C 5.030736 10.230504 6.924405 7.047237 6.958974 31 C 8.229291 13.800923 10.575198 10.606667 10.477013 32 H 8.307940 5.347608 5.339666 5.606247 6.149037 33 H 5.002962 5.702133 5.559811 2.696612 3.409454 34 H 4.882733 2.564905 4.541705 2.439230 2.086950 35 H 8.242902 2.611837 4.557415 6.129714 5.894063 36 H 3.785207 6.164490 2.225798 3.385962 3.619121 37 H 2.444205 9.420293 7.725841 5.260949 5.124019 38 H 4.423312 11.184512 8.848089 7.203055 7.089542 39 H 6.781695 13.186868 10.500755 9.481630 9.347333 40 H 7.176479 11.829162 8.253605 9.059589 8.961568 41 H 4.978281 9.516169 5.986153 6.606442 6.540533 42 H 4.902589 6.201064 2.364875 3.311129 4.076319 43 H 3.863294 6.658169 3.926762 2.517595 3.458122 6 7 8 9 10 6 N 0.000000 7 N 2.274021 0.000000 8 N 2.198064 1.363640 0.000000 9 N 8.008047 6.934031 6.045686 0.000000 10 N 15.598489 14.370301 13.565286 7.626370 0.000000 11 C 1.366330 1.323682 2.090048 8.001119 15.532626 12 C 1.320523 2.222219 1.356195 6.812371 14.372439 13 C 3.604796 2.439455 1.444480 4.683343 12.140444 14 C 4.306072 3.385474 2.484660 3.791286 11.406296 15 C 4.321527 3.221381 2.890424 4.719850 12.156150 16 C 4.170358 3.707318 3.444257 5.694093 13.073364 17 C 4.782750 4.268332 4.400102 6.778506 13.930773 18 C 5.507738 4.473535 4.898550 7.034099 13.923403 19 C 5.556440 4.022194 4.467435 6.265841 13.086121 20 C 5.020983 3.377524 3.512803 5.119785 12.211928 21 C 5.750673 4.600277 3.783954 2.387737 9.957060 22 C 6.734223 5.838653 4.858818 1.341215 8.927890 23 C 8.495622 7.995994 6.840713 2.313875 7.790083 24 C 8.886208 8.031042 7.021776 1.350466 6.880665 25 C 10.310765 9.333738 8.384967 2.445304 5.405554 26 C 11.316145 10.497188 9.465701 3.729496 4.842101 27 C 12.636816 11.718098 10.735604 4.872997 3.516134 28 C 13.046144 11.909816 11.049429 5.079180 2.596202 29 C 12.189221 10.901358 10.142566 4.227394 3.520903 30 C 10.816660 9.581434 8.790888 2.839985 4.846026 31 C 14.452727 13.261086 12.433660 6.480030 1.163294 32 H 2.155990 2.101345 3.132486 8.939834 16.431148 33 H 2.151970 3.247381 2.139341 6.610907 14.086843 34 H 3.978483 4.082892 3.564327 5.888238 13.298820 35 H 6.310839 5.358103 5.899915 7.972736 14.630783 36 H 6.259099 4.756421 4.205120 2.561557 9.743958 37 H 9.228188 8.901096 7.691994 3.348671 7.722025 38 H 11.163905 10.551960 9.429909 4.086394 5.641205 39 H 13.437451 12.619453 11.587463 5.836882 3.494074 40 H 12.684896 11.249376 10.600035 4.864818 3.501696 41 H 10.217366 8.841182 8.158383 2.473260 5.665537 42 H 4.222740 2.500019 2.053893 4.773004 11.990235 43 H 4.024065 3.252600 2.086968 4.577724 11.869802 11 12 13 14 15 11 C 0.000000 12 C 2.095689 0.000000 13 C 3.474052 2.532485 0.000000 14 C 4.291622 3.243179 1.556202 0.000000 15 C 4.030504 3.651537 2.551271 1.574374 0.000000 16 C 4.087711 3.744760 3.552526 2.577816 1.399956 17 C 4.483521 4.694685 4.688626 3.855052 2.409698 18 C 4.872879 5.478710 5.081217 4.388085 2.814664 19 C 4.762225 5.350956 4.392253 3.841143 2.391625 20 C 4.354412 4.534519 3.147621 2.587475 1.398107 21 C 5.651196 4.646833 2.516712 1.479987 2.468727 22 C 6.820543 5.529040 3.570743 2.578602 3.684343 23 C 8.847597 7.217143 5.638123 4.771527 5.951066 24 C 9.029725 7.634988 5.688812 4.817732 5.855061 25 C 10.389787 9.064564 7.009689 6.184210 7.126783 26 C 11.503918 10.037181 8.116943 7.328121 8.355083 27 C 12.768655 11.363854 9.357723 8.587089 9.548258 28 C 13.035079 11.811488 9.637791 8.870047 9.689278 29 C 12.067169 11.001652 8.728568 7.954683 8.656034 30 C 10.723863 9.627482 7.386666 6.579679 7.323950 31 C 14.408936 13.223083 11.013451 10.265935 11.043175 32 H 1.080985 3.137817 4.461300 5.244302 4.774330 33 H 3.156024 1.079670 2.862183 3.350353 4.053198 34 H 4.251662 3.494755 3.773007 2.796164 2.175694 35 H 5.633848 6.421963 6.151216 5.471596 3.897353 36 H 5.928934 5.263678 2.944452 2.194729 2.694550 37 H 9.685776 7.945714 6.550957 5.722583 6.917863 38 H 11.477650 9.867387 8.143363 7.377794 8.504580 39 H 13.637246 12.148332 10.229336 9.477621 10.488590 40 H 12.455405 11.543719 9.192655 8.444192 9.013276 41 H 10.017441 9.084166 6.767697 5.961562 6.568969 42 H 3.754363 3.352393 1.087726 2.179114 2.835429 43 H 4.141270 2.809234 1.093206 2.157970 3.487232 16 17 18 19 20 16 C 0.000000 17 C 1.390905 0.000000 18 C 2.438644 1.402283 0.000000 19 C 2.754642 2.365395 1.374103 0.000000 20 C 2.408261 2.756364 2.408577 1.364485 0.000000 21 C 3.605317 4.759726 5.068013 4.310993 3.027630 22 C 4.599873 5.802213 6.228752 5.568129 4.349367 23 C 6.600650 7.836373 8.438794 7.922756 6.758008 24 C 6.692877 7.827636 8.205941 7.530586 6.394153 25 C 8.000634 9.053899 9.313986 8.576226 7.505072 26 C 9.153511 10.248834 10.597750 9.915134 8.829864 27 C 10.377590 11.414381 11.674472 10.948728 9.912978 28 C 10.595401 11.529057 11.623182 10.816723 9.860940 29 C 9.621675 10.485656 10.469342 9.606540 8.696836 30 C 8.290899 9.208175 9.259767 8.416786 7.445526 31 C 11.956612 12.844978 12.878421 12.052488 11.144627 32 H 4.730304 4.837094 5.058709 5.041048 4.892303 33 H 4.080291 5.183553 6.122603 6.041382 5.134453 34 H 1.082030 2.131049 3.403416 3.834728 3.403272 35 H 3.408217 2.153692 1.087655 2.175898 3.406398 36 H 3.984789 4.923078 4.925164 3.945899 2.712716 37 H 7.467772 8.711245 9.390221 8.939417 7.789532 38 H 9.215947 10.380028 10.861797 10.257366 9.131471 39 H 11.274347 12.338887 12.656910 11.965316 10.915570 40 H 10.016235 10.779848 10.625875 9.710214 8.891454 41 H 7.594363 8.437774 8.379754 7.478537 6.551303 42 H 4.042768 4.995380 5.088468 4.156947 2.921849 43 H 4.413175 5.643555 6.129291 5.455259 4.174262 21 22 23 24 25 21 C 0.000000 22 C 1.387334 0.000000 23 C 3.825610 2.452991 0.000000 24 C 3.551914 2.240900 1.397199 0.000000 25 C 4.825328 3.620060 2.553924 1.475332 0.000000 26 C 6.051046 4.755213 3.030714 2.516554 1.404960 27 C 7.248593 6.012645 4.417153 3.789186 2.429477 28 C 7.443228 6.357579 5.233090 4.284485 2.809356 29 C 6.488445 5.562334 4.975539 3.769000 2.428471 30 C 5.120969 4.174812 3.796795 2.487606 1.405561 31 C 8.824516 7.773924 6.640777 5.717376 4.242264 32 H 6.569601 7.792347 9.880127 10.013811 11.351781 33 H 4.662536 5.298346 6.674588 7.268217 8.722639 34 H 3.921084 4.694912 6.407276 6.723302 8.097133 35 H 6.103192 7.231161 9.401849 9.136046 10.187917 36 H 1.083171 2.089336 4.485644 3.888486 4.938783 37 H 4.873534 3.516165 1.080548 2.229226 2.936368 38 H 6.236171 4.872803 2.727818 2.751045 2.167471 39 H 8.185973 6.904504 5.074224 4.665669 3.413133 40 H 6.965661 6.200486 5.919976 4.637173 3.412280 41 H 4.484421 3.776976 4.066119 2.674123 2.149424 42 H 2.708673 3.879312 6.088554 5.900552 7.093734 43 H 2.804404 3.488829 5.207573 5.396760 6.719679 26 27 28 29 30 26 C 0.000000 27 C 1.388503 0.000000 28 C 2.418030 1.404914 0.000000 29 C 2.792840 2.429535 1.405106 0.000000 30 C 2.419534 2.795011 2.419287 1.388313 0.000000 31 C 3.727721 2.458381 1.432909 2.461152 3.730216 32 H 12.499313 13.745652 13.959941 12.946413 11.618906 33 H 9.583986 10.941221 11.505340 10.803608 9.427801 34 H 9.140335 10.419838 10.775215 9.911294 8.559016 35 H 11.475154 12.509070 12.400772 11.223556 10.064936 36 H 6.269835 7.340508 7.331130 6.231770 4.932850 37 H 2.894424 4.228979 5.277468 5.304447 4.312240 38 H 1.084757 2.132756 3.393319 3.877436 3.409677 39 H 2.151263 1.084452 2.158532 3.411101 3.879441 40 H 3.877379 3.410884 2.158332 1.084556 2.150548 41 H 3.397526 3.878473 3.405062 2.150354 1.083534 42 H 8.279011 9.433798 9.568998 8.565770 7.279611 43 H 7.706891 8.967986 9.359537 8.567868 7.240122 31 32 33 34 35 31 C 0.000000 32 H 15.318422 0.000000 33 H 12.929336 4.169898 0.000000 34 H 12.164136 4.975063 3.586467 0.000000 35 H 13.615101 5.652075 7.089083 4.277185 0.000000 36 H 8.649319 6.748887 5.451423 4.537687 5.904736 37 H 6.612752 10.734924 7.298988 7.169783 10.341547 38 H 4.589237 12.506043 9.310092 9.077605 11.770888 39 H 2.676482 14.634662 11.661056 11.251259 13.497385 40 H 2.680207 13.281831 11.432656 10.405324 11.318702 41 H 4.608648 10.865107 8.993686 7.973632 9.164834 42 H 10.895019 4.597298 3.851712 4.497013 6.119396 43 H 10.739768 5.169643 2.807027 4.442775 7.206682 36 37 38 39 40 36 H 0.000000 37 H 5.563936 0.000000 38 H 6.625461 2.232626 0.000000 39 H 8.342143 4.676826 2.457340 0.000000 40 H 6.552955 6.327966 4.961934 4.304826 0.000000 41 H 4.122059 4.791335 4.302237 4.962913 2.484516 42 H 2.721765 7.062220 8.431223 10.354576 8.919886 43 H 3.386172 6.035559 7.638542 9.775257 9.118983 41 42 43 41 H 0.000000 42 H 6.564385 0.000000 43 H 6.751788 1.787785 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): 0.3319745 0.0572773 0.0543290 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 2799.1029539349 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2799.0546258512 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27449.chk" B after Tr= 0.000003 -0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1754.77273048 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000269 0.000000022 0.000000049 2 9 0.000000002 -0.000000414 0.000000026 3 9 -0.000000281 0.000000074 -0.000000025 4 8 0.000000163 -0.000000013 0.000000052 5 1 0.000000283 -0.000000077 0.000000040 6 7 0.000000163 0.000000240 0.000000025 7 7 -0.000000070 0.000000182 0.000000053 8 7 -0.000000007 0.000000321 -0.000000035 9 7 -0.000000011 -0.000000011 -0.000000000 10 7 -0.000000148 -0.000000029 -0.000000034 11 6 -0.000000018 0.000000100 -0.000000086 12 6 0.000000218 0.000000171 0.000000021 13 6 -0.000000013 0.000000201 -0.000000007 14 6 -0.000000023 0.000000056 0.000000044 15 6 -0.000000044 -0.000000059 -0.000000014 16 6 -0.000000015 -0.000000240 0.000000019 17 6 -0.000000097 -0.000000257 -0.000000040 18 6 -0.000000255 -0.000000374 -0.000000064 19 6 -0.000000336 -0.000000121 -0.000000051 20 6 -0.000000247 -0.000000158 -0.000000105 21 6 -0.000000020 -0.000000002 0.000000011 22 6 0.000000057 0.000000029 0.000000028 23 6 0.000000259 -0.000000008 0.000000042 24 6 0.000000108 0.000000077 0.000000037 25 6 0.000000052 -0.000000008 0.000000003 26 6 0.000000156 0.000000011 0.000000019 27 6 0.000000101 0.000000011 0.000000036 28 6 -0.000000054 -0.000000018 -0.000000007 29 6 -0.000000166 -0.000000030 -0.000000046 30 6 -0.000000110 -0.000000015 -0.000000031 31 6 -0.000000128 -0.000000045 -0.000000027 32 1 -0.000000076 0.000000198 0.000000003 33 1 0.000000264 0.000000205 0.000000053 34 1 0.000000147 -0.000000187 0.000000020 35 1 -0.000000298 -0.000000400 -0.000000046 36 1 -0.000000149 0.000000029 -0.000000043 37 1 0.000000368 0.000000022 0.000000081 38 1 0.000000280 0.000000049 0.000000063 39 1 0.000000191 0.000000026 0.000000033 40 1 -0.000000291 -0.000000057 -0.000000062 41 1 -0.000000199 -0.000000042 -0.000000034 42 1 -0.000000120 0.000000241 -0.000000022 43 1 0.000000092 0.000000301 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000414 RMS 0.000000144 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 0.000000015 Search for a local minimum. Step number 46 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 46 Trust test= 0.00D+00 RLast= 8.65D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= 0 1 -1 -1 0 0 Eigenvalues --- 0.00058 0.00116 0.00372 0.00546 0.00668 Eigenvalues --- 0.01039 0.01267 0.01338 0.01494 0.01594 Eigenvalues --- 0.01734 0.01776 0.01895 0.01975 0.02003 Eigenvalues --- 0.02013 0.02024 0.02083 0.02092 0.02127 Eigenvalues --- 0.02129 0.02144 0.02160 0.02171 0.02187 Eigenvalues --- 0.02272 0.02305 0.02328 0.02407 0.02538 Eigenvalues --- 0.02903 0.03232 0.04386 0.04869 0.05332 Eigenvalues --- 0.05510 0.05699 0.07055 0.07218 0.07311 Eigenvalues --- 0.07700 0.08009 0.09306 0.12574 0.13756 Eigenvalues --- 0.14713 0.15446 0.15831 0.15989 0.16002 Eigenvalues --- 0.16008 0.16014 0.16043 0.16111 0.16397 Eigenvalues --- 0.17180 0.17994 0.19933 0.22033 0.22246 Eigenvalues --- 0.22976 0.23438 0.23734 0.23868 0.24044 Eigenvalues --- 0.24080 0.24378 0.24816 0.24889 0.24997 Eigenvalues --- 0.25055 0.25403 0.25754 0.25856 0.26305 Eigenvalues --- 0.26522 0.28850 0.31223 0.31620 0.33793 Eigenvalues --- 0.34339 0.34561 0.35035 0.35274 0.35380 Eigenvalues --- 0.35407 0.35484 0.35556 0.35571 0.35864 Eigenvalues --- 0.35916 0.36100 0.37091 0.38429 0.39478 Eigenvalues --- 0.39995 0.40555 0.41260 0.41540 0.41947 Eigenvalues --- 0.42434 0.44473 0.44735 0.44803 0.44969 Eigenvalues --- 0.45535 0.46182 0.46358 0.46665 0.47720 Eigenvalues --- 0.49863 0.50862 0.51278 0.51686 0.52190 Eigenvalues --- 0.53087 0.53614 0.54289 0.55582 0.56529 Eigenvalues --- 0.62430 0.72850 1.25743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-2.94599709D-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= 5.81369408D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001963 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 3.39877 0.00000 0.00000 -0.00000 -0.00000 3.39877 R2 3.23320 -0.00000 0.00000 0.00000 0.00000 3.23320 R3 2.54830 -0.00000 0.00000 -0.00000 -0.00000 2.54829 R4 2.58685 0.00000 0.00000 0.00000 0.00000 2.58685 R5 1.83015 -0.00000 0.00000 -0.00000 -0.00000 1.83015 R6 2.69173 -0.00000 0.00000 -0.00000 -0.00000 2.69173 R7 2.58199 -0.00000 0.00000 -0.00000 -0.00000 2.58199 R8 2.49543 0.00000 0.00000 -0.00000 -0.00000 2.49543 R9 2.57691 -0.00000 0.00000 -0.00001 -0.00001 2.57690 R10 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R11 2.56284 0.00000 0.00000 0.00000 0.00000 2.56284 R12 2.72967 0.00000 0.00000 0.00000 0.00000 2.72967 R13 2.53453 -0.00000 0.00000 0.00000 0.00000 2.53453 R14 2.55201 -0.00000 0.00000 0.00000 0.00000 2.55201 R15 2.19831 -0.00000 0.00000 -0.00000 -0.00000 2.19831 R16 2.04277 -0.00000 0.00000 -0.00000 -0.00000 2.04276 R17 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 R18 2.94079 -0.00000 0.00000 0.00000 0.00000 2.94080 R19 2.05551 -0.00000 0.00000 -0.00000 -0.00000 2.05550 R20 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R21 2.97514 0.00000 0.00000 0.00000 0.00000 2.97514 R22 2.79677 -0.00000 0.00000 -0.00000 -0.00000 2.79677 R23 2.64553 0.00000 0.00000 -0.00000 -0.00000 2.64553 R24 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R25 2.62843 0.00000 0.00000 0.00000 0.00000 2.62843 R26 2.04474 -0.00000 0.00000 -0.00000 -0.00000 2.04474 R27 2.64993 -0.00000 0.00000 -0.00000 -0.00000 2.64993 R28 2.59668 0.00000 0.00000 0.00000 0.00000 2.59668 R29 2.05537 -0.00000 0.00000 -0.00000 -0.00000 2.05537 R30 2.57850 0.00000 0.00000 -0.00000 -0.00000 2.57850 R31 2.62168 -0.00000 0.00000 -0.00000 -0.00000 2.62168 R32 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R33 2.64032 0.00000 0.00000 0.00000 0.00000 2.64033 R34 2.04194 -0.00000 0.00000 0.00000 0.00000 2.04194 R35 2.78797 -0.00000 0.00000 -0.00000 -0.00000 2.78797 R36 2.65499 -0.00000 0.00000 0.00000 0.00000 2.65499 R37 2.65613 -0.00000 0.00000 0.00000 0.00000 2.65613 R38 2.62389 -0.00000 0.00000 0.00000 0.00000 2.62389 R39 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R40 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R41 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R42 2.65526 0.00000 0.00000 0.00000 0.00000 2.65526 R43 2.70781 -0.00000 0.00000 -0.00000 -0.00000 2.70781 R44 2.62353 -0.00000 0.00000 -0.00000 -0.00000 2.62353 R45 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 A1 1.54725 -0.00000 0.00000 0.00000 0.00000 1.54725 A2 1.89485 -0.00000 0.00000 -0.00000 -0.00000 1.89485 A3 1.78903 -0.00000 0.00000 0.00000 0.00000 1.78903 A4 1.78196 0.00000 0.00000 0.00000 0.00000 1.78196 A5 1.91252 -0.00000 0.00000 0.00000 0.00000 1.91252 A6 2.10473 0.00000 0.00000 0.00001 0.00001 2.10474 A7 2.25873 -0.00000 0.00000 -0.00000 -0.00000 2.25872 A8 1.96730 -0.00000 0.00000 0.00000 0.00000 1.96730 A9 2.01431 0.00000 0.00000 -0.00000 -0.00000 2.01431 A10 2.14840 0.00000 0.00000 0.00000 0.00000 2.14840 A11 2.12046 -0.00000 0.00000 -0.00000 -0.00000 2.12046 A12 1.92682 0.00000 0.00000 -0.00000 -0.00000 1.92682 A13 2.21897 -0.00000 0.00000 0.00000 0.00000 2.21897 A14 2.13736 -0.00000 0.00000 -0.00000 -0.00000 2.13736 A15 1.95024 -0.00000 0.00000 0.00000 0.00000 1.95024 A16 1.87752 0.00000 0.00000 0.00000 0.00000 1.87752 A17 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A18 1.91538 0.00000 0.00000 -0.00000 -0.00000 1.91538 A19 1.88142 0.00000 0.00000 0.00000 0.00000 1.88142 A20 1.92189 -0.00000 0.00000 -0.00000 -0.00000 1.92188 A21 1.82577 -0.00000 0.00000 -0.00000 -0.00000 1.82577 A22 1.94329 0.00000 0.00000 0.00000 0.00000 1.94329 A23 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A24 1.90527 -0.00000 0.00000 -0.00001 -0.00001 1.90526 A25 1.95387 0.00000 0.00000 -0.00000 -0.00000 1.95387 A26 1.88170 0.00000 0.00000 0.00001 0.00001 1.88170 A27 2.09506 0.00000 0.00000 -0.00000 -0.00000 2.09506 A28 2.11034 -0.00000 0.00000 -0.00000 -0.00000 2.11034 A29 2.07324 -0.00000 0.00000 0.00000 0.00000 2.07324 A30 2.08403 -0.00000 0.00000 -0.00000 -0.00000 2.08403 A31 2.12834 0.00000 0.00000 0.00000 0.00000 2.12835 A32 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A33 2.07007 -0.00000 0.00000 -0.00000 -0.00000 2.07007 A34 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 A35 2.12291 0.00000 0.00000 0.00000 0.00000 2.12291 A36 2.03941 0.00000 0.00000 0.00000 0.00000 2.03941 A37 2.08074 -0.00000 0.00000 0.00000 0.00000 2.08075 A38 2.16094 -0.00000 0.00000 -0.00000 -0.00000 2.16094 A39 2.14960 -0.00000 0.00000 -0.00000 -0.00000 2.14960 A40 2.07036 -0.00000 0.00000 -0.00000 -0.00000 2.07036 A41 2.11819 -0.00000 0.00000 -0.00000 -0.00000 2.11819 A42 2.09308 0.00000 0.00000 0.00000 0.00000 2.09308 A43 2.23586 0.00000 0.00000 0.00000 0.00000 2.23586 A44 2.04121 -0.00000 0.00000 -0.00000 -0.00000 2.04121 A45 2.00611 0.00000 0.00000 0.00000 0.00000 2.00611 A46 1.95891 0.00000 0.00000 0.00000 0.00000 1.95891 A47 2.19214 -0.00000 0.00000 0.00000 0.00000 2.19214 A48 2.13110 -0.00000 0.00000 -0.00000 -0.00000 2.13110 A49 1.94900 0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.10395 0.00000 0.00000 0.00000 0.00000 2.10395 A51 2.23013 -0.00000 0.00000 -0.00000 -0.00000 2.23013 A52 2.00223 -0.00000 0.00000 -0.00000 -0.00000 2.00223 A53 2.09056 0.00000 0.00000 0.00000 0.00000 2.09056 A54 2.19030 -0.00000 0.00000 -0.00000 -0.00000 2.19030 A55 2.12524 -0.00000 0.00000 -0.00000 -0.00000 2.12524 A56 2.08393 0.00000 0.00000 0.00000 0.00000 2.08393 A57 2.07401 0.00000 0.00000 0.00000 0.00000 2.07401 A58 2.10917 0.00000 0.00000 -0.00000 -0.00000 2.10917 A59 2.10324 0.00000 0.00000 0.00000 0.00000 2.10324 A60 2.07072 -0.00000 0.00000 0.00000 0.00000 2.07072 A61 2.09274 -0.00000 0.00000 -0.00000 -0.00000 2.09274 A62 2.10138 -0.00000 0.00000 -0.00000 -0.00000 2.10138 A63 2.08905 0.00000 0.00000 0.00000 0.00000 2.08905 A64 2.08870 0.00000 0.00000 0.00000 0.00000 2.08870 A65 2.09540 -0.00000 0.00000 -0.00000 -0.00000 2.09540 A66 2.09908 0.00000 0.00000 -0.00000 -0.00000 2.09908 A67 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A68 2.08831 -0.00000 0.00000 -0.00000 -0.00000 2.08830 A69 2.10034 0.00000 0.00000 -0.00000 -0.00000 2.10034 A70 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A71 2.07457 0.00000 0.00000 -0.00000 -0.00000 2.07457 A72 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A73 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 A74 3.14108 0.00000 0.00000 0.00001 0.00001 3.14109 D1 -0.00486 -0.00000 0.00000 0.00000 0.00000 -0.00486 D2 3.08840 -0.00000 0.00000 0.00000 0.00000 3.08840 D3 -0.00283 0.00000 0.00000 -0.00000 -0.00000 -0.00283 D4 3.12390 0.00000 0.00000 0.00000 0.00000 3.12390 D5 -2.94009 0.00000 0.00000 0.00003 0.00003 -2.94006 D6 -0.88446 -0.00000 0.00000 0.00002 0.00002 -0.88444 D7 1.22355 0.00000 0.00000 0.00003 0.00003 1.22358 D8 0.00322 0.00000 0.00000 -0.00000 -0.00000 0.00322 D9 3.13833 -0.00000 0.00000 0.00000 0.00000 3.13833 D10 -0.01178 0.00000 0.00000 0.00000 0.00000 -0.01178 D11 3.12098 -0.00000 0.00000 -0.00001 -0.00001 3.12097 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03791 0.00000 0.00000 -0.00001 -0.00001 -3.03791 D14 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D15 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12889 D16 0.01670 -0.00000 0.00000 -0.00000 -0.00000 0.01670 D17 -3.11655 0.00000 0.00000 0.00001 0.00001 -3.11654 D18 3.02775 0.00000 0.00000 0.00001 0.00001 3.02776 D19 -0.10550 0.00000 0.00000 0.00002 0.00002 -0.10548 D20 1.75555 0.00000 0.00000 0.00002 0.00002 1.75557 D21 -0.34784 0.00000 0.00000 0.00002 0.00002 -0.34782 D22 -2.44007 0.00000 0.00000 0.00002 0.00002 -2.44005 D23 -1.24308 0.00000 0.00000 0.00001 0.00001 -1.24307 D24 2.93671 -0.00000 0.00000 0.00001 0.00001 2.93672 D25 0.84448 -0.00000 0.00000 0.00001 0.00001 0.84449 D26 0.01152 0.00000 0.00000 0.00000 0.00000 0.01152 D27 -3.08368 0.00000 0.00000 -0.00000 -0.00000 -3.08368 D28 -0.01410 -0.00000 0.00000 -0.00000 -0.00000 -0.01410 D29 3.14089 -0.00000 0.00000 0.00000 0.00000 3.14089 D30 1.17462 -0.00000 0.00000 0.00000 0.00000 1.17463 D31 -0.90683 -0.00000 0.00000 0.00000 0.00000 -0.90682 D32 -2.98882 -0.00000 0.00000 -0.00000 -0.00000 -2.98882 D33 -3.02742 0.00000 0.00000 0.00000 0.00000 -3.02742 D34 1.17431 0.00000 0.00000 0.00000 0.00000 1.17432 D35 -0.90768 -0.00000 0.00000 0.00000 0.00000 -0.90768 D36 -0.93420 -0.00000 0.00000 -0.00000 -0.00000 -0.93420 D37 -3.01565 0.00000 0.00000 0.00000 0.00000 -3.01565 D38 1.18554 -0.00000 0.00000 -0.00000 -0.00000 1.18554 D39 -0.08401 0.00000 0.00000 -0.00000 -0.00000 -0.08402 D40 -3.12214 0.00000 0.00000 -0.00001 -0.00001 -3.12215 D41 1.92296 -0.00000 0.00000 -0.00001 -0.00001 1.92295 D42 -1.11517 -0.00000 0.00000 -0.00001 -0.00001 -1.11518 D43 -2.23402 -0.00000 0.00000 -0.00001 -0.00001 -2.23403 D44 1.01104 -0.00000 0.00000 -0.00001 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-3.11931 D63 -3.11872 -0.00000 0.00000 -0.00000 -0.00000 -3.11872 D64 0.08969 -0.00000 0.00000 -0.00000 -0.00000 0.08969 D65 0.08538 -0.00000 0.00000 -0.00000 -0.00000 0.08537 D66 -2.98940 0.00000 0.00000 -0.00001 -0.00001 -2.98940 D67 -0.03793 0.00000 0.00000 0.00001 0.00001 -0.03793 D68 3.03346 0.00000 0.00000 0.00001 0.00001 3.03347 D69 3.04134 0.00000 0.00000 0.00000 0.00000 3.04134 D70 -0.03953 -0.00000 0.00000 -0.00001 -0.00001 -0.03954 D71 0.06263 -0.00000 0.00000 -0.00001 -0.00001 0.06262 D72 -3.13178 -0.00000 0.00000 -0.00001 -0.00001 -3.13178 D73 -3.07481 0.00000 0.00000 -0.00000 -0.00000 -3.07481 D74 0.01397 -0.00000 0.00000 -0.00000 -0.00000 0.01397 D75 0.01017 -0.00000 0.00000 0.00000 0.00000 0.01018 D76 3.13749 -0.00000 0.00000 -0.00000 -0.00000 3.13749 D77 -3.11523 -0.00000 0.00000 -0.00000 -0.00000 -3.11523 D78 0.01209 -0.00000 0.00000 -0.00001 -0.00001 0.01208 D79 -3.02434 0.00000 0.00000 -0.00001 -0.00001 -3.02435 D80 0.11629 0.00000 0.00000 -0.00001 -0.00001 0.11628 D81 0.13220 0.00000 0.00000 -0.00001 -0.00001 0.13219 D82 -3.01036 0.00000 0.00000 -0.00001 -0.00001 -3.01036 D83 -3.13671 -0.00000 0.00000 0.00000 0.00000 -3.13671 D84 0.01639 0.00000 0.00000 0.00000 0.00000 0.01639 D85 0.00584 -0.00000 0.00000 -0.00000 -0.00000 0.00584 D86 -3.12425 0.00000 0.00000 -0.00000 -0.00000 -3.12425 D87 3.13705 -0.00000 0.00000 -0.00000 -0.00000 3.13705 D88 -0.00391 0.00000 0.00000 -0.00000 -0.00000 -0.00391 D89 -0.00548 -0.00000 0.00000 0.00000 0.00000 -0.00548 D90 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D91 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D92 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D93 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D94 -0.00935 0.00000 0.00000 0.00000 0.00000 -0.00935 D95 -0.00224 -0.00000 0.00000 -0.00000 -0.00000 -0.00224 D96 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D97 3.13542 -0.00000 0.00000 -0.00000 -0.00000 3.13542 D98 -0.00414 -0.00000 0.00000 0.00000 0.00000 -0.00414 D99 0.00260 -0.00000 0.00000 -0.00000 -0.00000 0.00260 D100 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D101 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D102 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 D103 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 D104 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D105 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D106 0.00157 -0.00000 0.00000 -0.00000 -0.00000 0.00156 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.017929D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.208024 5.309849 7.774256 2 9 0 -0.100051 7.436026 1.226461 3 9 0 2.961846 10.161402 4.845397 4 8 0 2.660668 5.909025 5.050530 5 1 0 1.706645 5.742392 5.046657 6 7 0 4.935983 6.140573 1.563498 7 7 0 4.867234 8.182339 2.562316 8 7 0 4.705161 7.188504 3.481843 9 7 0 1.855293 7.698318 8.789257 10 7 0 -0.101704 9.184271 16.008926 11 6 0 5.005114 7.499267 1.436909 12 6 0 4.737756 5.983909 2.859624 13 6 0 4.390198 7.502702 4.856108 14 6 0 2.875424 7.313026 5.158179 15 6 0 2.032333 8.105170 4.090301 16 6 0 1.286033 7.410446 3.130992 17 6 0 0.620533 8.120946 2.137556 18 6 0 0.623478 9.522924 2.108527 19 6 0 1.399179 10.161448 3.045935 20 6 0 2.110448 9.498367 4.003139 21 6 0 2.509532 7.828004 6.496566 22 6 0 2.180736 7.102598 7.632511 23 6 0 1.777676 5.473998 9.422028 24 6 0 1.639457 6.815317 9.787997 25 6 0 1.272057 7.303367 11.130915 26 6 0 1.173666 6.436038 12.231812 27 6 0 0.820710 6.915167 13.486324 28 6 0 0.559485 8.283927 13.665324 29 6 0 0.660233 9.160175 12.571541 30 6 0 1.013395 8.671802 11.320868 31 6 0 0.194738 8.781865 14.958477 32 1 0 5.166979 7.996435 0.490785 33 1 0 4.606412 5.053367 3.391158 34 1 0 1.267955 6.329250 3.092562 35 1 0 -0.022822 10.040717 1.403418 36 1 0 2.495688 8.903831 6.621723 37 1 0 1.632217 4.600538 10.041297 38 1 0 1.383084 5.377636 12.119434 39 1 0 0.748666 6.239500 14.331498 40 1 0 0.460041 10.217001 12.710478 41 1 0 1.093565 9.341875 10.473153 42 1 0 4.672447 8.538826 5.029112 43 1 0 4.949484 6.843861 5.525606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.260955 0.000000 3 F 5.716994 5.468051 0.000000 4 O 2.825346 4.957500 4.267962 0.000000 5 H 2.806825 4.552631 4.598226 0.968474 0.000000 6 N 6.834133 5.210896 5.552940 4.170139 4.766506 7 N 6.518199 5.197635 3.572066 4.028411 4.702618 8 N 5.309411 5.313952 3.706285 2.877116 3.678449 9 N 2.619052 7.815884 4.779672 4.222355 4.225493 10 N 9.389132 14.885485 11.617423 11.766240 11.631337 11 C 7.264931 5.109892 4.783273 4.591683 5.195844 12 C 5.568438 5.308507 4.954654 3.019928 3.745541 13 C 4.252773 5.774177 3.018110 2.359848 3.215037 14 C 3.361844 4.932240 2.866800 1.424405 1.960963 15 C 4.627765 3.632684 2.379549 2.477882 2.569710 16 C 5.179041 2.355658 3.649012 2.797947 2.574702 17 C 6.495751 1.348500 4.120389 4.188098 3.911525 18 C 7.236109 2.378377 3.655964 5.085842 4.909000 19 C 6.822702 3.603623 2.383273 4.867531 4.860605 20 C 5.636890 4.104814 1.368902 3.779306 3.919099 21 C 2.839808 5.893859 2.894078 2.407560 2.663952 22 C 1.798552 6.808131 4.211225 2.884715 2.959994 23 C 1.710935 8.633814 6.657294 4.480951 4.384171 24 C 2.577762 8.758486 6.113452 4.930298 4.861686 25 C 4.014637 9.999925 7.108550 6.390893 6.296324 26 C 4.712537 11.123852 8.463749 7.352533 7.238208 27 C 6.093391 12.305419 9.475659 8.692548 8.566694 28 C 6.802022 12.485160 9.332060 9.179859 9.058520 29 C 6.343077 11.500503 8.123618 8.434295 8.330672 30 C 5.030739 10.230541 6.924384 7.047240 6.959006 31 C 8.229292 13.800958 10.575178 10.606670 10.477043 32 H 8.307954 5.347606 5.339695 5.606260 6.149032 33 H 5.002958 5.702085 5.559804 2.696587 3.409411 34 H 4.882742 2.564903 4.541705 2.439237 2.086945 35 H 8.242898 2.611837 4.557415 6.129716 5.894052 36 H 3.785207 6.164508 2.225786 3.385961 3.619132 37 H 2.444208 9.420302 7.725833 5.260951 5.124041 38 H 4.423313 11.184522 8.848080 7.203055 7.089563 39 H 6.781696 13.186887 10.500742 9.481632 9.347358 40 H 7.176481 11.829209 8.253582 9.059593 8.961601 41 H 4.978283 9.516213 5.986129 6.606446 6.540566 42 H 4.902600 6.201053 2.364880 3.311128 4.076314 43 H 3.863317 6.658162 3.926763 2.517597 3.458126 6 7 8 9 10 6 N 0.000000 7 N 2.274021 0.000000 8 N 2.198064 1.363637 0.000000 9 N 8.008047 6.934036 6.045684 0.000000 10 N 15.598487 14.370301 13.565281 7.626370 0.000000 11 C 1.366328 1.323684 2.090048 8.001126 15.532628 12 C 1.320523 2.222218 1.356196 6.812366 14.372433 13 C 3.604796 2.439457 1.444481 4.683340 12.140437 14 C 4.306075 3.385487 2.484662 3.791285 11.406295 15 C 4.321522 3.221390 2.890417 4.719858 12.156160 16 C 4.170341 3.707319 3.444240 5.694110 13.073387 17 C 4.782732 4.268332 4.400085 6.778523 13.930800 18 C 5.507727 4.473540 4.898536 7.034110 13.923422 19 C 5.556441 4.022209 4.467430 6.265843 13.086125 20 C 5.020984 3.377539 3.512799 5.119786 12.211929 21 C 5.750673 4.600286 3.783953 2.387736 9.957059 22 C 6.734226 5.838663 4.858821 1.341215 8.927891 23 C 8.495630 7.996007 6.840723 2.313876 7.790085 24 C 8.886212 8.031051 7.021780 1.350467 6.880664 25 C 10.310767 9.333744 8.384969 2.445305 5.405554 26 C 11.316150 10.497198 9.465708 3.729498 4.842102 27 C 12.636821 11.718107 10.735609 4.872999 3.516135 28 C 13.046145 11.909820 11.049428 5.079181 2.596202 29 C 12.189218 10.901358 10.142561 4.227395 3.520901 30 C 10.816658 9.581435 8.790883 2.839986 4.846025 31 C 14.452726 13.261089 12.433658 6.480031 1.163294 32 H 2.155990 2.101344 3.132484 8.939842 16.431150 33 H 2.151970 3.247379 2.139342 6.610892 14.086831 34 H 3.978450 4.082880 3.564301 5.888264 13.298857 35 H 6.310823 5.358102 5.899898 7.972751 14.630810 36 H 6.259095 4.756424 4.205112 2.561556 9.743956 37 H 9.228199 8.901112 7.692008 3.348673 7.722026 38 H 11.163913 10.551975 9.429921 4.086395 5.641207 39 H 13.437456 12.619464 11.587470 5.836884 3.494077 40 H 12.684892 11.249373 10.600025 4.864819 3.501692 41 H 10.217361 8.841179 8.158373 2.473260 5.665535 42 H 4.222742 2.500022 2.053894 4.772997 11.990223 43 H 4.024065 3.252596 2.086969 4.577722 11.869795 11 12 13 14 15 11 C 0.000000 12 C 2.095688 0.000000 13 C 3.474055 2.532484 0.000000 14 C 4.291633 3.243176 1.556202 0.000000 15 C 4.030512 3.651524 2.551266 1.574376 0.000000 16 C 4.087709 3.744734 3.552517 2.577817 1.399956 17 C 4.483518 4.694660 4.688617 3.855053 2.409697 18 C 4.872883 5.478691 5.081209 4.388085 2.814663 19 C 4.762241 5.350948 4.392249 3.841143 2.391623 20 C 4.354426 4.534511 3.147618 2.587475 1.398105 21 C 5.651205 4.646828 2.516709 1.479985 2.468735 22 C 6.820553 5.529038 3.570745 2.578602 3.684349 23 C 8.847610 7.217148 5.638132 4.771528 5.951070 24 C 9.029735 7.634989 5.688815 4.817732 5.855068 25 C 10.389795 9.064562 7.009689 6.184210 7.126792 26 C 11.503929 10.037184 8.116949 7.328122 8.355090 27 C 12.768665 11.363856 9.357727 8.587091 9.548266 28 C 13.035085 11.811485 9.637788 8.870046 9.689288 29 C 12.067172 11.001645 8.728560 7.954682 8.656046 30 C 10.723866 9.627476 7.386658 6.579678 7.323962 31 C 14.408941 13.223079 11.013447 10.265934 11.043185 32 H 1.080984 3.137817 4.461301 5.244316 4.774342 33 H 3.156022 1.079669 2.862179 3.350334 4.053169 34 H 4.251644 3.494716 3.772995 2.796167 2.175695 35 H 5.633846 6.421941 6.151206 5.471596 3.897351 36 H 5.928939 5.263668 2.944440 2.194725 2.694560 37 H 9.685791 7.945723 6.550970 5.722586 6.917868 38 H 11.477663 9.867394 8.143374 7.377796 8.504584 39 H 13.637257 12.148335 10.229343 9.477623 10.488596 40 H 12.455405 11.543710 9.192643 8.444191 9.013290 41 H 10.017441 9.084156 6.767684 5.961560 6.568983 42 H 3.754367 3.352394 1.087726 2.179113 2.835423 43 H 4.141268 2.809236 1.093207 2.157972 3.487230 16 17 18 19 20 16 C 0.000000 17 C 1.390905 0.000000 18 C 2.438643 1.402281 0.000000 19 C 2.754642 2.365394 1.374103 0.000000 20 C 2.408260 2.756363 2.408576 1.364484 0.000000 21 C 3.605328 4.759737 5.068021 4.310997 3.027633 22 C 4.599884 5.802223 6.228758 5.568130 4.349367 23 C 6.600657 7.836380 8.438796 7.922752 6.758006 24 C 6.692892 7.827652 8.205951 7.530586 6.394152 25 C 8.000652 9.053918 9.313999 8.576228 7.505073 26 C 9.153525 10.248848 10.597758 9.915133 8.829864 27 C 10.377606 11.414399 11.674483 10.948729 9.912978 28 C 10.595423 11.529081 11.623199 10.816727 9.860942 29 C 9.621701 10.485686 10.469365 9.606547 8.696839 30 C 8.290924 9.208204 9.259789 8.416792 7.445529 31 C 11.956635 12.845004 12.878440 12.052493 11.144629 32 H 4.730309 4.837100 5.058721 5.041071 4.892322 33 H 4.080247 5.183511 6.122568 6.041358 5.134431 34 H 1.082029 2.131048 3.403414 3.834727 3.403270 35 H 3.408217 2.153691 1.087654 2.175897 3.406396 36 H 3.984804 4.923095 4.925179 3.945908 2.712723 37 H 7.467780 8.711251 9.390223 8.939413 7.789531 38 H 9.215955 10.380035 10.861799 10.257363 9.131470 39 H 11.274361 12.338901 12.656918 11.965315 10.915570 40 H 10.016265 10.779883 10.625904 9.710224 8.891458 41 H 7.594392 8.437808 8.379782 7.478547 6.551307 42 H 4.042759 4.995370 5.088459 4.156943 2.921845 43 H 4.413170 5.643550 6.129286 5.455256 4.174260 21 22 23 24 25 21 C 0.000000 22 C 1.387333 0.000000 23 C 3.825610 2.452992 0.000000 24 C 3.551914 2.240901 1.397202 0.000000 25 C 4.825327 3.620061 2.553925 1.475332 0.000000 26 C 6.051047 4.755215 3.030715 2.516554 1.404961 27 C 7.248594 6.012647 4.417154 3.789186 2.429478 28 C 7.443228 6.357580 5.233091 4.284485 2.809356 29 C 6.488445 5.562335 4.975541 3.768999 2.428470 30 C 5.120969 4.174814 3.796797 2.487607 1.405562 31 C 8.824515 7.773925 6.640778 5.717376 4.242264 32 H 6.569611 7.792358 9.880140 10.013821 11.351790 33 H 4.662517 5.298332 6.674584 7.268208 8.722629 34 H 3.921099 4.694931 6.407294 6.723328 8.097163 35 H 6.103202 7.231169 9.401852 9.136058 10.187934 36 H 1.083170 2.089336 4.485644 3.888485 4.938782 37 H 4.873535 3.516167 1.080549 2.229228 2.936370 38 H 6.236172 4.872805 2.727817 2.751045 2.167472 39 H 8.185974 6.904505 5.074224 4.665669 3.413134 40 H 6.965661 6.200488 5.919978 4.637173 3.412280 41 H 4.484420 3.776977 4.066121 2.674123 2.149424 42 H 2.708669 3.879312 6.088561 5.900551 7.093730 43 H 2.804401 3.488834 5.207590 5.396765 6.719680 26 27 28 29 30 26 C 0.000000 27 C 1.388504 0.000000 28 C 2.418030 1.404914 0.000000 29 C 2.792840 2.429535 1.405106 0.000000 30 C 2.419535 2.795012 2.419288 1.388313 0.000000 31 C 3.727721 2.458381 1.432909 2.461152 3.730216 32 H 12.499324 13.745662 13.959947 12.946417 11.618911 33 H 9.583981 10.941216 11.505330 10.803593 9.427786 34 H 9.140361 10.419866 10.775249 9.911333 8.559053 35 H 11.475166 12.509086 12.400796 11.223587 10.064964 36 H 6.269836 7.340509 7.331130 6.231769 4.932849 37 H 2.894423 4.228979 5.277469 5.304449 4.312243 38 H 1.084757 2.132757 3.393320 3.877437 3.409679 39 H 2.151263 1.084452 2.158532 3.411102 3.879442 40 H 3.877379 3.410883 2.158331 1.084556 2.150547 41 H 3.397527 3.878473 3.405062 2.150354 1.083534 42 H 8.279014 9.433799 9.568991 8.565756 7.279598 43 H 7.706901 8.967992 9.359535 8.567858 7.240113 31 32 33 34 35 31 C 0.000000 32 H 15.318427 0.000000 33 H 12.929324 4.169898 0.000000 34 H 12.164171 4.975051 3.586409 0.000000 35 H 13.615127 5.652081 7.089046 4.277183 0.000000 36 H 8.649319 6.748894 5.451401 4.537705 5.904753 37 H 6.612753 10.734940 7.298989 7.169802 10.341550 38 H 4.589238 12.506057 9.310091 9.077624 11.770892 39 H 2.676482 14.634673 11.661053 11.251285 13.497396 40 H 2.680206 13.281833 11.432639 10.405366 11.318739 41 H 4.608648 10.865109 8.993667 7.973673 9.164868 42 H 10.895010 4.597300 3.851711 4.497001 6.119386 43 H 10.739764 5.169638 2.807033 4.442768 7.206675 36 37 38 39 40 36 H 0.000000 37 H 5.563937 0.000000 38 H 6.625463 2.232622 0.000000 39 H 8.342145 4.676824 2.457341 0.000000 40 H 6.552955 6.327968 4.961935 4.304826 0.000000 41 H 4.122056 4.791339 4.302238 4.962914 2.484516 42 H 2.721749 7.062231 8.431233 10.354581 8.919866 43 H 3.386158 6.035580 7.638559 9.775268 9.118967 41 42 43 41 H 0.000000 42 H 6.564363 0.000000 43 H 6.751771 1.787782 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): 0.3319756 0.0572772 0.0543290 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 2799.1025969636 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2799.0542688616 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27449.chk" B after Tr= 0.000011 -0.000011 0.000007 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. SCF Done: E(RB3LYP) = -1754.77273048 A.U. after 5 cycles NFock= 5 Conv=0.52D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000078 0.000000088 0.000000753 2 9 -0.000000082 -0.000000481 -0.000000319 3 9 -0.000000615 -0.000000222 -0.000000705 4 8 0.000001030 0.000000357 -0.000000205 5 1 -0.000001488 -0.000000732 0.000000212 6 7 0.000000109 -0.000000622 -0.000000076 7 7 0.000000099 0.000001013 -0.000001393 8 7 -0.000000027 -0.000001876 0.000000880 9 7 -0.000000036 -0.000000235 0.000000554 10 7 -0.000000400 -0.000000184 -0.000000014 11 6 -0.000000140 0.000001819 0.000001381 12 6 -0.000000284 0.000000715 0.000000361 13 6 0.000000471 0.000000410 0.000000106 14 6 0.000001176 -0.000000178 -0.000000965 15 6 -0.000000071 -0.000001452 0.000000806 16 6 0.000000271 0.000000559 -0.000000503 17 6 0.000000019 -0.000001407 0.000000447 18 6 -0.000000270 0.000000575 0.000000116 19 6 -0.000000166 0.000000009 -0.000000614 20 6 0.000000075 0.000001227 0.000001174 21 6 -0.000000205 0.000000549 -0.000000194 22 6 0.000000089 -0.000000123 0.000000112 23 6 0.000000358 0.000000955 0.000000373 24 6 0.000000067 -0.000001268 -0.000001115 25 6 -0.000000002 -0.000000143 0.000000398 26 6 0.000000186 0.000000372 0.000000041 27 6 0.000000309 -0.000000326 -0.000000596 28 6 -0.000000179 -0.000000147 -0.000000072 29 6 -0.000000186 -0.000000025 0.000000038 30 6 -0.000000048 -0.000000527 -0.000000084 31 6 0.000000266 0.000000338 0.000000115 32 1 0.000000033 0.000000140 -0.000000539 33 1 0.000000624 -0.000000085 0.000000201 34 1 -0.000000104 -0.000000758 0.000000361 35 1 -0.000000638 -0.000000291 -0.000000326 36 1 -0.000000344 0.000000122 0.000000131 37 1 0.000000441 0.000000489 -0.000000432 38 1 0.000000219 0.000000327 0.000000110 39 1 0.000000118 0.000000073 0.000000095 40 1 -0.000000341 0.000000097 -0.000000036 41 1 -0.000000196 0.000000030 -0.000000047 42 1 -0.000000017 0.000000651 -0.000000280 43 1 -0.000000201 0.000000168 -0.000000251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001876 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001784 RMS 0.000000320 Search for a local minimum. Step number 47 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 DE= 8.00D-11 DEPred=-3.02D-12 R=-2.65D+01 Trust test=-2.65D+01 RLast= 8.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 0 1 -1 -1 0 0 Eigenvalues --- 0.00085 0.00198 0.00435 0.00546 0.00711 Eigenvalues --- 0.01034 0.01281 0.01403 0.01502 0.01733 Eigenvalues --- 0.01774 0.01790 0.01923 0.01985 0.02009 Eigenvalues --- 0.02015 0.02026 0.02083 0.02093 0.02129 Eigenvalues --- 0.02131 0.02149 0.02162 0.02174 0.02194 Eigenvalues --- 0.02276 0.02310 0.02367 0.02399 0.02549 Eigenvalues --- 0.02942 0.03811 0.04346 0.04758 0.05303 Eigenvalues --- 0.05491 0.05707 0.06919 0.07207 0.07623 Eigenvalues --- 0.07791 0.08160 0.09377 0.12692 0.13559 Eigenvalues --- 0.14761 0.15360 0.15853 0.15992 0.16002 Eigenvalues --- 0.16008 0.16016 0.16044 0.16122 0.16430 Eigenvalues --- 0.17382 0.17411 0.19556 0.22036 0.22319 Eigenvalues --- 0.22974 0.23433 0.23760 0.23835 0.24019 Eigenvalues --- 0.24116 0.24600 0.24859 0.24930 0.24990 Eigenvalues --- 0.25118 0.25288 0.25853 0.26079 0.26260 Eigenvalues --- 0.26662 0.29472 0.30838 0.31570 0.33682 Eigenvalues --- 0.34373 0.34949 0.35081 0.35368 0.35391 Eigenvalues --- 0.35422 0.35490 0.35571 0.35702 0.35869 Eigenvalues --- 0.35931 0.36133 0.37029 0.37996 0.38991 Eigenvalues --- 0.40534 0.40800 0.41406 0.41544 0.42055 Eigenvalues --- 0.44279 0.44598 0.44701 0.44887 0.44957 Eigenvalues --- 0.45549 0.46155 0.46267 0.46798 0.47710 Eigenvalues --- 0.49843 0.50906 0.51300 0.52096 0.52530 Eigenvalues --- 0.53502 0.54215 0.54402 0.55665 0.56975 Eigenvalues --- 0.62213 0.72802 1.25754 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-7.64545056D-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= 8.52584238D-04 Quartic linear search produced a step of -0.97318. Iteration 1 RMS(Cart)= 0.00002145 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 3.39877 -0.00000 0.00000 0.00000 0.00000 3.39877 R2 3.23320 -0.00000 -0.00000 -0.00000 -0.00000 3.23320 R3 2.54829 0.00000 0.00000 -0.00000 0.00000 2.54830 R4 2.58685 -0.00000 -0.00000 0.00000 -0.00000 2.58685 R5 1.83015 0.00000 0.00000 -0.00000 0.00000 1.83015 R6 2.69173 0.00000 0.00000 0.00000 0.00000 2.69173 R7 2.58199 0.00000 0.00000 -0.00000 0.00000 2.58199 R8 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R9 2.57690 0.00000 0.00001 -0.00000 0.00000 2.57691 R10 2.50140 -0.00000 -0.00000 0.00000 -0.00000 2.50140 R11 2.56284 -0.00000 -0.00000 0.00000 -0.00000 2.56284 R12 2.72967 -0.00000 -0.00000 0.00000 -0.00000 2.72967 R13 2.53453 -0.00000 -0.00000 0.00000 -0.00000 2.53453 R14 2.55201 -0.00000 -0.00000 -0.00000 -0.00000 2.55201 R15 2.19831 0.00000 0.00000 -0.00000 0.00000 2.19831 R16 2.04276 0.00000 0.00000 -0.00000 0.00000 2.04277 R17 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 R18 2.94080 0.00000 -0.00000 0.00000 -0.00000 2.94079 R19 2.05550 0.00000 0.00000 0.00000 0.00000 2.05550 R20 2.06586 -0.00000 -0.00000 0.00000 -0.00000 2.06586 R21 2.97514 -0.00000 -0.00000 -0.00000 -0.00000 2.97514 R22 2.79677 0.00000 0.00000 0.00000 0.00000 2.79677 R23 2.64553 0.00000 0.00000 0.00000 0.00000 2.64553 R24 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R25 2.62843 -0.00000 -0.00000 0.00000 -0.00000 2.62843 R26 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R27 2.64993 0.00000 0.00000 -0.00000 0.00000 2.64993 R28 2.59668 0.00000 -0.00000 0.00000 -0.00000 2.59668 R29 2.05537 0.00000 0.00000 -0.00000 0.00000 2.05537 R30 2.57850 0.00000 0.00000 0.00000 0.00000 2.57850 R31 2.62168 0.00000 0.00000 -0.00000 0.00000 2.62168 R32 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R33 2.64033 -0.00000 -0.00000 0.00000 -0.00000 2.64032 R34 2.04194 -0.00000 -0.00000 -0.00000 -0.00000 2.04194 R35 2.78797 -0.00000 0.00000 -0.00000 0.00000 2.78797 R36 2.65499 -0.00000 -0.00000 -0.00000 -0.00000 2.65499 R37 2.65613 -0.00000 -0.00000 -0.00000 -0.00000 2.65613 R38 2.62389 -0.00000 -0.00000 -0.00000 -0.00000 2.62389 R39 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R40 2.65490 0.00000 0.00000 -0.00000 0.00000 2.65490 R41 2.04932 0.00000 0.00000 -0.00000 0.00000 2.04932 R42 2.65526 -0.00000 -0.00000 0.00000 -0.00000 2.65526 R43 2.70781 0.00000 0.00000 0.00000 0.00000 2.70781 R44 2.62353 0.00000 0.00000 0.00000 0.00000 2.62353 R45 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R46 2.04758 0.00000 0.00000 -0.00000 0.00000 2.04758 A1 1.54725 -0.00000 -0.00000 -0.00000 -0.00000 1.54725 A2 1.89485 0.00000 0.00000 -0.00000 0.00000 1.89485 A3 1.78903 0.00000 -0.00000 0.00000 -0.00000 1.78903 A4 1.78196 -0.00000 -0.00000 0.00000 -0.00000 1.78196 A5 1.91252 0.00000 -0.00000 0.00000 -0.00000 1.91252 A6 2.10474 -0.00000 -0.00001 0.00000 -0.00000 2.10473 A7 2.25872 0.00000 0.00000 -0.00000 0.00000 2.25873 A8 1.96730 -0.00000 -0.00000 -0.00000 -0.00000 1.96730 A9 2.01431 0.00000 0.00000 -0.00000 0.00000 2.01431 A10 2.14840 -0.00000 -0.00000 0.00000 -0.00000 2.14840 A11 2.12046 0.00000 0.00000 -0.00000 0.00000 2.12046 A12 1.92682 -0.00000 0.00000 -0.00000 0.00000 1.92682 A13 2.21897 0.00000 -0.00000 0.00000 -0.00000 2.21897 A14 2.13736 0.00000 0.00000 -0.00000 0.00000 2.13736 A15 1.95024 -0.00000 -0.00000 -0.00000 -0.00000 1.95024 A16 1.87752 -0.00000 -0.00000 0.00000 -0.00000 1.87752 A17 1.91772 -0.00000 -0.00000 0.00000 -0.00000 1.91772 A18 1.91538 0.00000 0.00000 0.00000 0.00000 1.91538 A19 1.88142 -0.00000 -0.00000 -0.00000 -0.00000 1.88142 A20 1.92188 0.00000 0.00000 0.00000 0.00000 1.92189 A21 1.82577 0.00000 0.00000 -0.00000 0.00000 1.82577 A22 1.94329 -0.00000 -0.00000 0.00000 -0.00000 1.94329 A23 1.95417 -0.00000 0.00000 -0.00000 0.00000 1.95417 A24 1.90526 0.00000 0.00001 -0.00000 0.00001 1.90527 A25 1.95387 -0.00000 0.00000 -0.00000 0.00000 1.95387 A26 1.88170 -0.00000 -0.00001 0.00000 -0.00001 1.88170 A27 2.09506 -0.00000 0.00000 0.00000 0.00000 2.09506 A28 2.11034 0.00000 0.00000 0.00000 0.00000 2.11034 A29 2.07324 -0.00000 -0.00000 -0.00000 -0.00000 2.07324 A30 2.08403 0.00000 0.00000 0.00000 0.00000 2.08403 A31 2.12835 -0.00000 -0.00000 0.00000 -0.00000 2.12834 A32 2.06811 0.00000 0.00000 -0.00000 0.00000 2.06811 A33 2.07007 0.00000 0.00000 -0.00000 0.00000 2.07007 A34 2.08856 -0.00000 -0.00000 -0.00000 -0.00000 2.08856 A35 2.12291 0.00000 -0.00000 0.00000 -0.00000 2.12291 A36 2.03941 -0.00000 -0.00000 0.00000 -0.00000 2.03941 A37 2.08075 -0.00000 -0.00000 -0.00000 -0.00000 2.08074 A38 2.16094 0.00000 0.00000 -0.00000 0.00000 2.16094 A39 2.14960 0.00000 0.00000 -0.00000 0.00000 2.14960 A40 2.07036 0.00000 0.00000 -0.00000 0.00000 2.07036 A41 2.11819 -0.00000 0.00000 -0.00000 0.00000 2.11819 A42 2.09308 -0.00000 -0.00000 0.00000 -0.00000 2.09308 A43 2.23586 -0.00000 -0.00000 -0.00000 -0.00000 2.23586 A44 2.04121 0.00000 0.00000 -0.00000 0.00000 2.04121 A45 2.00611 0.00000 -0.00000 0.00000 -0.00000 2.00611 A46 1.95891 -0.00000 -0.00000 0.00000 -0.00000 1.95891 A47 2.19214 -0.00000 -0.00000 -0.00000 -0.00000 2.19214 A48 2.13110 0.00000 0.00000 -0.00000 0.00000 2.13110 A49 1.94900 0.00000 0.00000 -0.00000 0.00000 1.94900 A50 2.10395 -0.00000 -0.00000 0.00000 -0.00000 2.10395 A51 2.23013 0.00000 0.00000 -0.00000 0.00000 2.23013 A52 2.00223 0.00000 0.00000 0.00000 0.00000 2.00223 A53 2.09056 -0.00000 -0.00000 0.00000 -0.00000 2.09056 A54 2.19030 -0.00000 0.00000 -0.00000 -0.00000 2.19030 A55 2.12524 0.00000 0.00000 -0.00000 0.00000 2.12524 A56 2.08393 -0.00000 -0.00000 0.00000 -0.00000 2.08393 A57 2.07401 -0.00000 -0.00000 0.00000 -0.00000 2.07401 A58 2.10917 0.00000 0.00000 -0.00000 0.00000 2.10917 A59 2.10324 -0.00000 -0.00000 -0.00000 -0.00000 2.10324 A60 2.07072 -0.00000 -0.00000 0.00000 -0.00000 2.07072 A61 2.09274 0.00000 0.00000 -0.00000 0.00000 2.09274 A62 2.10138 0.00000 0.00000 0.00000 0.00000 2.10138 A63 2.08905 -0.00000 -0.00000 -0.00000 -0.00000 2.08905 A64 2.08870 -0.00000 -0.00000 0.00000 -0.00000 2.08870 A65 2.09540 0.00000 0.00000 -0.00000 0.00000 2.09540 A66 2.09908 0.00000 0.00000 -0.00000 0.00000 2.09908 A67 2.09454 -0.00000 -0.00000 -0.00000 -0.00000 2.09454 A68 2.08830 0.00000 0.00000 0.00000 0.00000 2.08831 A69 2.10034 0.00000 0.00000 0.00000 0.00000 2.10034 A70 2.10719 0.00000 0.00000 -0.00000 0.00000 2.10719 A71 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A72 2.10142 -0.00000 -0.00000 0.00000 -0.00000 2.10142 A73 3.13995 -0.00000 -0.00000 0.00000 -0.00000 3.13995 A74 3.14109 -0.00000 -0.00001 -0.00000 -0.00001 3.14108 D1 -0.00486 -0.00000 -0.00000 -0.00000 -0.00000 -0.00486 D2 3.08840 0.00000 -0.00000 -0.00000 -0.00000 3.08840 D3 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00283 D4 3.12390 -0.00000 -0.00000 -0.00000 -0.00000 3.12390 D5 -2.94006 -0.00000 -0.00003 -0.00000 -0.00003 -2.94009 D6 -0.88444 0.00000 -0.00002 -0.00000 -0.00002 -0.88446 D7 1.22358 -0.00000 -0.00003 -0.00000 -0.00003 1.22355 D8 0.00322 0.00000 0.00000 0.00000 0.00000 0.00322 D9 3.13833 -0.00000 -0.00000 -0.00000 -0.00000 3.13833 D10 -0.01178 -0.00000 -0.00000 0.00000 -0.00000 -0.01178 D11 3.12097 0.00000 0.00001 -0.00000 0.00001 3.12098 D12 -0.01340 0.00000 -0.00000 0.00000 -0.00000 -0.01340 D13 -3.03791 -0.00000 0.00001 -0.00000 0.00001 -3.03791 D14 0.00634 -0.00000 0.00000 -0.00000 0.00000 0.00634 D15 -3.12889 0.00000 0.00000 -0.00000 0.00000 -3.12888 D16 0.01670 0.00000 0.00000 -0.00000 0.00000 0.01670 D17 -3.11654 -0.00000 -0.00001 0.00000 -0.00001 -3.11655 D18 3.02776 -0.00000 -0.00001 0.00000 -0.00001 3.02776 D19 -0.10548 -0.00000 -0.00002 0.00000 -0.00002 -0.10549 D20 1.75557 -0.00000 -0.00002 0.00000 -0.00002 1.75555 D21 -0.34782 -0.00000 -0.00002 0.00000 -0.00002 -0.34784 D22 -2.44005 -0.00000 -0.00002 0.00000 -0.00002 -2.44007 D23 -1.24307 -0.00000 -0.00001 -0.00000 -0.00001 -1.24308 D24 2.93672 -0.00000 -0.00001 -0.00000 -0.00001 2.93671 D25 0.84449 -0.00000 -0.00001 -0.00000 -0.00001 0.84448 D26 0.01152 -0.00000 -0.00000 0.00000 -0.00000 0.01152 D27 -3.08368 -0.00000 0.00000 0.00000 0.00000 -3.08368 D28 -0.01410 0.00000 0.00000 -0.00000 0.00000 -0.01410 D29 3.14089 -0.00000 -0.00000 0.00000 -0.00000 3.14089 D30 1.17463 0.00000 -0.00000 -0.00000 -0.00000 1.17462 D31 -0.90682 -0.00000 -0.00000 -0.00000 -0.00000 -0.90683 D32 -2.98882 0.00000 0.00000 -0.00000 0.00000 -2.98882 D33 -3.02742 -0.00000 -0.00000 -0.00000 -0.00000 -3.02742 D34 1.17432 -0.00000 -0.00000 -0.00000 -0.00000 1.17431 D35 -0.90768 -0.00000 -0.00000 -0.00000 -0.00000 -0.90768 D36 -0.93420 0.00000 0.00000 -0.00000 0.00000 -0.93420 D37 -3.01565 0.00000 -0.00000 -0.00000 -0.00000 -3.01565 D38 1.18554 0.00000 0.00000 -0.00000 0.00000 1.18554 D39 -0.08402 -0.00000 0.00000 0.00000 0.00000 -0.08401 D40 -3.12215 -0.00000 0.00001 0.00000 0.00001 -3.12214 D41 1.92295 0.00000 0.00001 0.00000 0.00001 1.92296 D42 -1.11518 0.00000 0.00001 0.00000 0.00001 -1.11517 D43 -2.23403 0.00000 0.00001 0.00000 0.00001 -2.23402 D44 1.01103 0.00000 0.00001 0.00000 0.00001 1.01104 D45 0.16314 0.00000 0.00001 0.00000 0.00001 0.16315 D46 -2.98268 0.00000 0.00002 0.00000 0.00002 -2.98267 D47 -1.88087 0.00000 0.00001 0.00000 0.00001 -1.88086 D48 1.25649 0.00000 0.00001 0.00000 0.00001 1.25651 D49 2.30650 -0.00000 0.00000 0.00000 0.00001 2.30651 D50 -0.83932 -0.00000 0.00001 0.00000 0.00001 -0.83931 D51 -3.06447 -0.00000 0.00000 -0.00000 0.00000 -3.06447 D52 -0.00302 0.00000 0.00001 0.00000 0.00001 -0.00301 D53 -0.02415 -0.00000 0.00000 0.00000 0.00000 -0.02415 D54 3.03730 0.00000 0.00001 0.00000 0.00001 3.03731 D55 0.02752 0.00000 0.00000 -0.00000 0.00000 0.02752 D56 3.11005 -0.00000 -0.00001 0.00000 -0.00001 3.11005 D57 -3.01188 0.00000 0.00000 -0.00000 0.00000 -3.01188 D58 0.07065 -0.00000 -0.00000 -0.00000 -0.00000 0.07065 D59 -3.13483 -0.00000 0.00000 0.00000 0.00000 -3.13483 D60 -0.05509 0.00000 -0.00000 0.00000 -0.00000 -0.05509 D61 0.08414 -0.00000 -0.00001 -0.00000 -0.00001 0.08413 D62 -3.11931 -0.00000 -0.00001 -0.00000 -0.00001 -3.11932 D63 -3.11872 0.00000 0.00000 -0.00000 0.00000 -3.11872 D64 0.08969 0.00000 0.00000 -0.00000 0.00000 0.08969 D65 0.08537 0.00000 0.00000 -0.00000 0.00000 0.08537 D66 -2.98940 -0.00000 0.00001 -0.00000 0.00001 -2.98940 D67 -0.03793 -0.00000 -0.00001 -0.00000 -0.00001 -0.03793 D68 3.03347 -0.00000 -0.00001 0.00000 -0.00001 3.03346 D69 3.04134 -0.00000 -0.00000 0.00000 -0.00000 3.04134 D70 -0.03954 0.00000 0.00001 0.00000 0.00001 -0.03953 D71 0.06262 0.00000 0.00001 -0.00000 0.00001 0.06263 D72 -3.13178 0.00000 0.00001 -0.00000 0.00000 -3.13178 D73 -3.07481 0.00000 0.00000 0.00000 0.00000 -3.07481 D74 0.01397 0.00000 0.00000 -0.00000 0.00000 0.01397 D75 0.01018 -0.00000 -0.00000 0.00000 -0.00000 0.01018 D76 3.13749 0.00000 0.00000 -0.00000 0.00000 3.13749 D77 -3.11523 -0.00000 0.00000 0.00000 0.00000 -3.11523 D78 0.01208 0.00000 0.00001 0.00000 0.00001 0.01209 D79 -3.02435 0.00000 0.00001 0.00001 0.00002 -3.02433 D80 0.11628 0.00000 0.00001 0.00001 0.00002 0.11630 D81 0.13219 -0.00000 0.00001 0.00001 0.00001 0.13220 D82 -3.01036 -0.00000 0.00001 0.00001 0.00001 -3.01035 D83 -3.13671 0.00000 -0.00000 0.00000 -0.00000 -3.13671 D84 0.01639 -0.00000 -0.00000 0.00000 0.00000 0.01639 D85 0.00584 0.00000 0.00000 0.00000 0.00000 0.00584 D86 -3.12425 -0.00000 0.00000 0.00000 0.00000 -3.12425 D87 3.13705 0.00000 0.00000 -0.00000 0.00000 3.13705 D88 -0.00391 0.00000 0.00000 -0.00000 0.00000 -0.00391 D89 -0.00548 -0.00000 -0.00000 -0.00000 -0.00000 -0.00548 D90 3.13675 -0.00000 -0.00000 -0.00000 -0.00000 3.13675 D91 -0.00202 -0.00000 -0.00000 -0.00000 -0.00000 -0.00202 D92 -3.13965 -0.00000 -0.00000 0.00000 -0.00000 -3.13965 D93 3.12828 -0.00000 -0.00000 -0.00000 -0.00000 3.12828 D94 -0.00935 -0.00000 -0.00000 -0.00000 -0.00000 -0.00935 D95 -0.00224 0.00000 0.00000 -0.00000 0.00000 -0.00224 D96 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D97 3.13542 0.00000 0.00000 -0.00000 0.00000 3.13542 D98 -0.00414 0.00000 -0.00000 -0.00000 -0.00000 -0.00414 D99 0.00260 -0.00000 0.00000 0.00000 0.00000 0.00260 D100 -3.13989 -0.00000 -0.00000 0.00000 -0.00000 -3.13989 D101 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D102 -0.00034 0.00000 0.00000 -0.00000 0.00000 -0.00034 D103 0.00131 0.00000 -0.00000 0.00000 -0.00000 0.00131 D104 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D105 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D106 0.00156 0.00000 0.00000 0.00000 0.00000 0.00157 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-6.865400D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.208046 5.309852 7.774258 2 9 0 -0.100077 7.436049 1.226484 3 9 0 2.961883 10.161401 4.845384 4 8 0 2.660662 5.909027 5.050525 5 1 0 1.706636 5.742398 5.046679 6 7 0 4.935977 6.140560 1.563496 7 7 0 4.867227 8.182326 2.562314 8 7 0 4.705167 7.188488 3.481844 9 7 0 1.855293 7.698320 8.789253 10 7 0 -0.101732 9.184262 16.008917 11 6 0 5.005100 7.499256 1.436907 12 6 0 4.737761 5.983894 2.859623 13 6 0 4.390206 7.502689 4.856107 14 6 0 2.875430 7.313026 5.158176 15 6 0 2.032339 8.105176 4.090305 16 6 0 1.286023 7.410459 3.131005 17 6 0 0.620523 8.120963 2.137571 18 6 0 0.623483 9.522942 2.108538 19 6 0 1.399202 10.161459 3.045936 20 6 0 2.110469 9.498375 4.003139 21 6 0 2.509537 7.828008 6.496562 22 6 0 2.180743 7.102601 7.632509 23 6 0 1.777695 5.474002 9.422028 24 6 0 1.639462 6.815317 9.787994 25 6 0 1.272057 7.303367 11.130910 26 6 0 1.173690 6.436042 12.231812 27 6 0 0.820729 6.915170 13.486322 28 6 0 0.559475 8.283925 13.665316 29 6 0 0.660199 9.160170 12.571529 30 6 0 1.013367 8.671797 11.320857 31 6 0 0.194721 8.781862 14.958469 32 1 0 5.166956 7.996422 0.490780 33 1 0 4.606434 5.053351 3.391159 34 1 0 1.267925 6.329263 3.092584 35 1 0 -0.022821 10.040739 1.403435 36 1 0 2.495686 8.903835 6.621719 37 1 0 1.632240 4.600541 10.041296 38 1 0 1.383132 5.377645 12.119440 39 1 0 0.748703 6.239506 14.331501 40 1 0 0.459985 10.216993 12.710461 41 1 0 1.093519 9.341868 10.473139 42 1 0 4.672464 8.538812 5.029110 43 1 0 4.949483 6.843841 5.525605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.260956 0.000000 3 F 5.717001 5.468051 0.000000 4 O 2.825348 4.957496 4.267962 0.000000 5 H 2.806812 4.552643 4.598234 0.968476 0.000000 6 N 6.834124 5.210922 5.552927 4.170137 4.766524 7 N 6.518183 5.197641 3.572041 4.028401 4.702622 8 N 5.309397 5.313972 3.706277 2.877114 3.678461 9 N 2.619051 7.815864 4.779688 4.222354 4.225469 10 N 9.389129 14.885449 11.617445 11.766238 11.631307 11 C 7.264916 5.109903 4.783248 4.591672 5.195851 12 C 5.568430 5.308538 4.954649 3.019933 3.745564 13 C 4.252759 5.774188 3.018106 2.359848 3.215042 14 C 3.361843 4.932239 2.866802 1.424405 1.960966 15 C 4.627766 3.632685 2.379549 2.477879 2.569719 16 C 5.179042 2.355658 3.649012 2.797944 2.574714 17 C 6.495753 1.348500 4.120389 4.188093 3.911537 18 C 7.236114 2.378378 3.655964 5.085840 4.909013 19 C 6.822708 3.603624 2.383272 4.867529 4.860617 20 C 5.636895 4.104816 1.368900 3.779306 3.919110 21 C 2.839808 5.893848 2.894085 2.407561 2.663941 22 C 1.798552 6.808119 4.211235 2.884715 2.959974 23 C 1.710934 8.633806 6.657303 4.480950 4.384150 24 C 2.577760 8.758468 6.113466 4.930296 4.861660 25 C 4.014635 9.999901 7.108566 6.390891 6.296297 26 C 4.712536 11.123837 8.463762 7.352531 7.238185 27 C 6.093388 12.305399 9.475673 8.692546 8.566668 28 C 6.802020 12.485130 9.332079 9.179856 9.058491 29 C 6.343074 11.500463 8.123640 8.434292 8.330640 30 C 5.030736 10.230504 6.924406 7.047237 6.958974 31 C 8.229291 13.800925 10.575198 10.606667 10.477013 32 H 8.307939 5.347609 5.339668 5.606248 6.149038 33 H 5.002961 5.702133 5.559811 2.696611 3.409453 34 H 4.882734 2.564905 4.541705 2.439231 2.086951 35 H 8.242902 2.611837 4.557415 6.129714 5.894063 36 H 3.785207 6.164490 2.225798 3.385962 3.619121 37 H 2.444205 9.420294 7.725841 5.260949 5.124019 38 H 4.423312 11.184517 8.848088 7.203055 7.089545 39 H 6.781695 13.186873 10.500754 9.481630 9.347335 40 H 7.176479 11.829161 8.253606 9.059589 8.961567 41 H 4.978281 9.516167 5.986154 6.606442 6.540532 42 H 4.902588 6.201064 2.364875 3.311129 4.076319 43 H 3.863293 6.658169 3.926762 2.517595 3.458122 6 7 8 9 10 6 N 0.000000 7 N 2.274021 0.000000 8 N 2.198064 1.363640 0.000000 9 N 8.008046 6.934031 6.045685 0.000000 10 N 15.598489 14.370302 13.565286 7.626370 0.000000 11 C 1.366329 1.323682 2.090048 8.001119 15.532626 12 C 1.320523 2.222219 1.356195 6.812370 14.372438 13 C 3.604796 2.439456 1.444480 4.683342 12.140444 14 C 4.306073 3.385475 2.484660 3.791286 11.406296 15 C 4.321527 3.221381 2.890424 4.719851 12.156151 16 C 4.170359 3.707318 3.444257 5.694094 13.073365 17 C 4.782751 4.268333 4.400102 6.778507 13.930775 18 C 5.507739 4.473536 4.898550 7.034100 13.923404 19 C 5.556441 4.022195 4.467436 6.265841 13.086123 20 C 5.020984 3.377525 3.512803 5.119786 12.211929 21 C 5.750673 4.600277 3.783953 2.387737 9.957060 22 C 6.734223 5.838654 4.858818 1.341215 8.927890 23 C 8.495621 7.995993 6.840712 2.313875 7.790083 24 C 8.886207 8.031042 7.021775 1.350466 6.880665 25 C 10.310764 9.333738 8.384966 2.445304 5.405554 26 C 11.316143 10.497186 9.465699 3.729496 4.842101 27 C 12.636815 11.718097 10.735602 4.872997 3.516134 28 C 13.046143 11.909816 11.049428 5.079180 2.596202 29 C 12.189221 10.901360 10.142567 4.227394 3.520903 30 C 10.816660 9.581435 8.790889 2.839985 4.846026 31 C 14.452726 13.261087 12.433660 6.480030 1.163294 32 H 2.155990 2.101345 3.132486 8.939835 16.431148 33 H 2.151970 3.247381 2.139341 6.610905 14.086841 34 H 3.978483 4.082892 3.564326 5.888239 13.298821 35 H 6.310840 5.358103 5.899915 7.972738 14.630786 36 H 6.259099 4.756422 4.205120 2.561557 9.743958 37 H 9.228187 8.901095 7.691994 3.348671 7.722024 38 H 11.163902 10.551957 9.429906 4.086393 5.641205 39 H 13.437448 12.619452 11.587460 5.836882 3.494074 40 H 12.684898 11.249379 10.600037 4.864819 3.501696 41 H 10.217367 8.841185 8.158385 2.473261 5.665537 42 H 4.222740 2.500019 2.053893 4.773003 11.990235 43 H 4.024065 3.252600 2.086968 4.577723 11.869801 11 12 13 14 15 11 C 0.000000 12 C 2.095689 0.000000 13 C 3.474052 2.532485 0.000000 14 C 4.291622 3.243179 1.556202 0.000000 15 C 4.030505 3.651537 2.551270 1.574374 0.000000 16 C 4.087712 3.744760 3.552526 2.577816 1.399956 17 C 4.483522 4.694685 4.688626 3.855052 2.409698 18 C 4.872880 5.478711 5.081216 4.388085 2.814664 19 C 4.762227 5.350957 4.392253 3.841143 2.391625 20 C 4.354413 4.534519 3.147621 2.587475 1.398107 21 C 5.651197 4.646833 2.516712 1.479987 2.468727 22 C 6.820543 5.529040 3.570742 2.578602 3.684343 23 C 8.847596 7.217142 5.638122 4.771527 5.951067 24 C 9.029725 7.634987 5.688811 4.817732 5.855062 25 C 10.389787 9.064563 7.009689 6.184210 7.126784 26 C 11.503917 10.037179 8.116941 7.328120 8.355084 27 C 12.768654 11.363852 9.357722 8.587089 9.548259 28 C 13.035079 11.811487 9.637790 8.870047 9.689279 29 C 12.067170 11.001652 8.728569 7.954683 8.656035 30 C 10.723864 9.627482 7.386667 6.579679 7.323950 31 C 14.408937 13.223082 11.013450 10.265935 11.043176 32 H 1.080985 3.137817 4.461300 5.244303 4.774331 33 H 3.156024 1.079670 2.862183 3.350352 4.053198 34 H 4.251662 3.494755 3.773007 2.796164 2.175694 35 H 5.633849 6.421964 6.151216 5.471596 3.897353 36 H 5.928935 5.263678 2.944452 2.194728 2.694550 37 H 9.685775 7.945713 6.550956 5.722583 6.917864 38 H 11.477647 9.867384 8.143359 7.377794 8.504581 39 H 13.637245 12.148329 10.229333 9.477621 10.488591 40 H 12.455407 11.543720 9.192657 8.444193 9.013276 41 H 10.017443 9.084167 6.767700 5.961563 6.568969 42 H 3.754363 3.352393 1.087726 2.179114 2.835428 43 H 4.141270 2.809234 1.093206 2.157970 3.487232 16 17 18 19 20 16 C 0.000000 17 C 1.390905 0.000000 18 C 2.438644 1.402283 0.000000 19 C 2.754642 2.365395 1.374103 0.000000 20 C 2.408261 2.756364 2.408577 1.364485 0.000000 21 C 3.605317 4.759727 5.068013 4.310993 3.027630 22 C 4.599874 5.802214 6.228753 5.568130 4.349367 23 C 6.600651 7.836375 8.438795 7.922757 6.758009 24 C 6.692878 7.827638 8.205942 7.530587 6.394153 25 C 8.000635 9.053900 9.313988 8.576227 7.505073 26 C 9.153514 10.248837 10.597753 9.915136 8.829864 27 C 10.377592 11.414384 11.674475 10.948730 9.912979 28 C 10.595402 11.529059 11.623183 10.816724 9.860941 29 C 9.621676 10.485656 10.469342 9.606541 8.696837 30 C 8.290899 9.208175 9.259767 8.416786 7.445527 31 C 11.956613 12.844980 12.878423 12.052490 11.144628 32 H 4.730305 4.837095 5.058711 5.041050 4.892305 33 H 4.080291 5.183552 6.122603 6.041382 5.134453 34 H 1.082030 2.131049 3.403416 3.834728 3.403272 35 H 3.408217 2.153692 1.087655 2.175898 3.406397 36 H 3.984789 4.923079 4.925164 3.945899 2.712717 37 H 7.467773 8.711246 9.390222 8.939418 7.789533 38 H 9.215950 10.380032 10.861800 10.257369 9.131472 39 H 11.274350 12.338891 12.656914 11.965319 10.915571 40 H 10.016234 10.779847 10.625874 9.710214 8.891455 41 H 7.594362 8.437773 8.379753 7.478537 6.551304 42 H 4.042767 4.995379 5.088467 4.156947 2.921848 43 H 4.413175 5.643555 6.129291 5.455259 4.174262 21 22 23 24 25 21 C 0.000000 22 C 1.387334 0.000000 23 C 3.825610 2.452991 0.000000 24 C 3.551914 2.240900 1.397199 0.000000 25 C 4.825328 3.620060 2.553923 1.475332 0.000000 26 C 6.051045 4.755213 3.030714 2.516554 1.404960 27 C 7.248592 6.012645 4.417153 3.789186 2.429477 28 C 7.443228 6.357579 5.233090 4.284485 2.809356 29 C 6.488446 5.562334 4.975539 3.769000 2.428471 30 C 5.120970 4.174813 3.796794 2.487606 1.405561 31 C 8.824516 7.773924 6.640777 5.717376 4.242264 32 H 6.569601 7.792347 9.880126 10.013811 11.351782 33 H 4.662535 5.298345 6.674586 7.268215 8.722637 34 H 3.921085 4.694913 6.407277 6.723303 8.097134 35 H 6.103193 7.231162 9.401850 9.136047 10.187919 36 H 1.083171 2.089336 4.485644 3.888486 4.938783 37 H 4.873534 3.516165 1.080548 2.229226 2.936368 38 H 6.236170 4.872803 2.727818 2.751044 2.167471 39 H 8.185972 6.904504 5.074224 4.665669 3.413133 40 H 6.965662 6.200487 5.919975 4.637173 3.412280 41 H 4.484422 3.776976 4.066118 2.674123 2.149424 42 H 2.708673 3.879312 6.088553 5.900552 7.093734 43 H 2.804403 3.488828 5.207572 5.396759 6.719678 26 27 28 29 30 26 C 0.000000 27 C 1.388503 0.000000 28 C 2.418030 1.404914 0.000000 29 C 2.792840 2.429535 1.405106 0.000000 30 C 2.419534 2.795011 2.419287 1.388313 0.000000 31 C 3.727721 2.458381 1.432909 2.461152 3.730216 32 H 12.499312 13.745651 13.959941 12.946415 11.618908 33 H 9.583983 10.941219 11.505339 10.803607 9.427800 34 H 9.140338 10.419840 10.775216 9.911295 8.559016 35 H 11.475157 12.509073 12.400774 11.223557 10.064937 36 H 6.269835 7.340507 7.331130 6.231770 4.932851 37 H 2.894424 4.228979 5.277468 5.304447 4.312239 38 H 1.084757 2.132756 3.393319 3.877436 3.409677 39 H 2.151263 1.084452 2.158532 3.411101 3.879441 40 H 3.877379 3.410884 2.158332 1.084556 2.150548 41 H 3.397526 3.878473 3.405062 2.150354 1.083534 42 H 8.279009 9.433797 9.568998 8.565771 7.279613 43 H 7.706888 8.967983 9.359536 8.567869 7.240123 31 32 33 34 35 31 C 0.000000 32 H 15.318423 0.000000 33 H 12.929334 4.169898 0.000000 34 H 12.164137 4.975063 3.586467 0.000000 35 H 13.615103 5.652076 7.089083 4.277185 0.000000 36 H 8.649319 6.748888 5.451422 4.537688 5.904737 37 H 6.612752 10.734924 7.298986 7.169784 10.341549 38 H 4.589237 12.506040 9.310088 9.077608 11.770892 39 H 2.676482 14.634660 11.661053 11.251262 13.497389 40 H 2.680207 13.281834 11.432656 10.405324 11.318701 41 H 4.608648 10.865110 8.993686 7.973631 9.164833 42 H 10.895019 4.597298 3.851712 4.497013 6.119396 43 H 10.739767 5.169643 2.807027 4.442775 7.206682 36 37 38 39 40 36 H 0.000000 37 H 5.563936 0.000000 38 H 6.625460 2.232627 0.000000 39 H 8.342142 4.676826 2.457340 0.000000 40 H 6.552957 6.327965 4.961934 4.304826 0.000000 41 H 4.122060 4.791334 4.302237 4.962913 2.484516 42 H 2.721765 7.062220 8.431219 10.354573 8.919889 43 H 3.386172 6.035558 7.638536 9.775253 9.118985 41 42 43 41 H 0.000000 42 H 6.564389 0.000000 43 H 6.751791 1.787785 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): 0.3319745 0.0572773 0.0543290 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 2799.1028970602 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2799.0545689770 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-27449.chk" B after Tr= -0.000019 0.000012 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. B after Tr= -0.000016 0.000014 -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. SCF Done: E(RB3LYP) = -1754.77273048 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000254 0.000000011 0.000000148 2 9 0.000000027 -0.000000392 0.000000048 3 9 -0.000000242 0.000000112 0.000000001 4 8 0.000000216 0.000000006 0.000000050 5 1 0.000000198 -0.000000094 0.000000039 6 7 0.000000147 0.000000231 0.000000068 7 7 -0.000000074 0.000000283 -0.000000055 8 7 0.000000025 0.000000206 0.000000042 9 7 -0.000000042 0.000000001 0.000000126 10 7 -0.000000157 -0.000000033 -0.000000021 11 6 -0.000000008 0.000000122 -0.000000029 12 6 0.000000194 0.000000158 -0.000000047 13 6 -0.000000033 0.000000186 -0.000000020 14 6 0.000000039 -0.000000023 -0.000000058 15 6 -0.000000031 -0.000000169 0.000000046 16 6 -0.000000046 -0.000000221 -0.000000059 17 6 -0.000000104 -0.000000280 -0.000000033 18 6 -0.000000265 -0.000000389 -0.000000068 19 6 -0.000000370 -0.000000088 -0.000000113 20 6 -0.000000259 -0.000000092 -0.000000075 21 6 -0.000000012 0.000000025 -0.000000045 22 6 0.000000038 -0.000000057 0.000000075 23 6 0.000000249 0.000000090 0.000000056 24 6 0.000000116 -0.000000076 -0.000000016 25 6 0.000000056 -0.000000051 0.000000016 26 6 0.000000162 0.000000037 -0.000000020 27 6 0.000000117 -0.000000049 -0.000000022 28 6 -0.000000052 -0.000000045 -0.000000003 29 6 -0.000000158 -0.000000001 -0.000000066 30 6 -0.000000098 -0.000000072 -0.000000045 31 6 -0.000000129 -0.000000011 0.000000008 32 1 -0.000000074 0.000000201 -0.000000007 33 1 0.000000281 0.000000199 0.000000065 34 1 0.000000149 -0.000000211 0.000000039 35 1 -0.000000299 -0.000000397 -0.000000046 36 1 -0.000000159 0.000000119 -0.000000027 37 1 0.000000384 0.000000102 0.000000018 38 1 0.000000257 0.000000089 0.000000065 39 1 0.000000174 0.000000030 0.000000039 40 1 -0.000000284 -0.000000031 -0.000000051 41 1 -0.000000186 -0.000000022 -0.000000036 42 1 -0.000000102 0.000000311 -0.000000020 43 1 0.000000101 0.000000285 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000397 RMS 0.000000147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000032 Search for a local minimum. Step number 48 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 47 48 DE= -5.96D-11 DEPred=-6.87D-11 R= 8.68D-01 Trust test= 8.68D-01 RLast= 9.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 0 1 -1 -1 0 0 Eigenvalues --- 0.00077 0.00272 0.00559 0.00641 0.00721 Eigenvalues --- 0.01041 0.01302 0.01443 0.01496 0.01733 Eigenvalues --- 0.01775 0.01886 0.01967 0.01988 0.02011 Eigenvalues --- 0.02020 0.02026 0.02083 0.02093 0.02127 Eigenvalues --- 0.02129 0.02147 0.02162 0.02174 0.02192 Eigenvalues --- 0.02273 0.02314 0.02373 0.02436 0.02552 Eigenvalues --- 0.02937 0.03824 0.04363 0.05142 0.05371 Eigenvalues --- 0.05548 0.05628 0.07113 0.07203 0.07613 Eigenvalues --- 0.07755 0.08220 0.09404 0.12306 0.12865 Eigenvalues --- 0.15032 0.15322 0.15851 0.15972 0.16001 Eigenvalues --- 0.16007 0.16022 0.16042 0.16084 0.16435 Eigenvalues --- 0.17239 0.18012 0.19937 0.22036 0.22208 Eigenvalues --- 0.22984 0.23393 0.23802 0.23928 0.24055 Eigenvalues --- 0.24160 0.24610 0.24811 0.24926 0.24968 Eigenvalues --- 0.25127 0.25349 0.25855 0.26063 0.26432 Eigenvalues --- 0.26727 0.28773 0.30136 0.31817 0.33761 Eigenvalues --- 0.34321 0.34628 0.35099 0.35369 0.35400 Eigenvalues --- 0.35423 0.35488 0.35571 0.35682 0.35871 Eigenvalues --- 0.35950 0.36178 0.36776 0.37644 0.39440 Eigenvalues --- 0.40573 0.40940 0.41190 0.41717 0.42090 Eigenvalues --- 0.44243 0.44406 0.44797 0.44828 0.44966 Eigenvalues --- 0.45609 0.46175 0.46247 0.46986 0.47690 Eigenvalues --- 0.49767 0.51041 0.51728 0.51916 0.52698 Eigenvalues --- 0.53559 0.54113 0.54695 0.56418 0.57319 Eigenvalues --- 0.61812 0.79412 1.25747 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-8.61916617D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.66653110D-04 Quartic linear search produced a step of -0.06224. Iteration 1 RMS(Cart)= 0.00004572 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 3.39877 -0.00000 -0.00000 0.00000 0.00000 3.39877 R2 3.23320 -0.00000 0.00000 0.00000 0.00000 3.23320 R3 2.54830 -0.00000 -0.00000 0.00000 0.00000 2.54830 R4 2.58685 0.00000 0.00000 -0.00000 -0.00000 2.58685 R5 1.83015 0.00000 -0.00000 0.00000 0.00000 1.83015 R6 2.69173 -0.00000 -0.00000 -0.00000 -0.00000 2.69173 R7 2.58199 -0.00000 -0.00000 0.00000 0.00000 2.58199 R8 2.49543 -0.00000 -0.00000 0.00000 0.00000 2.49543 R9 2.57691 0.00000 -0.00000 0.00000 0.00000 2.57691 R10 2.50140 0.00000 0.00000 -0.00000 -0.00000 2.50140 R11 2.56284 0.00000 0.00000 -0.00000 -0.00000 2.56284 R12 2.72967 0.00000 0.00000 -0.00000 -0.00000 2.72967 R13 2.53453 0.00000 0.00000 -0.00000 -0.00000 2.53453 R14 2.55201 -0.00000 0.00000 0.00000 0.00000 2.55201 R15 2.19831 0.00000 -0.00000 0.00000 0.00000 2.19831 R16 2.04277 -0.00000 -0.00000 0.00000 0.00000 2.04277 R17 2.04028 0.00000 -0.00000 0.00000 0.00000 2.04028 R18 2.94079 0.00000 0.00000 -0.00000 -0.00000 2.94079 R19 2.05550 0.00000 -0.00000 -0.00000 -0.00000 2.05550 R20 2.06586 0.00000 0.00000 -0.00000 -0.00000 2.06586 R21 2.97514 0.00000 0.00000 0.00000 0.00000 2.97514 R22 2.79677 0.00000 -0.00000 -0.00000 -0.00000 2.79677 R23 2.64553 0.00000 -0.00000 -0.00000 -0.00000 2.64553 R24 2.64204 0.00000 -0.00000 0.00000 0.00000 2.64204 R25 2.62843 -0.00000 0.00000 -0.00000 -0.00000 2.62843 R26 2.04474 0.00000 -0.00000 0.00000 0.00000 2.04474 R27 2.64993 -0.00000 -0.00000 0.00000 0.00000 2.64993 R28 2.59668 0.00000 0.00000 -0.00000 -0.00000 2.59668 R29 2.05537 -0.00000 -0.00000 0.00000 0.00000 2.05537 R30 2.57850 0.00000 -0.00000 -0.00000 -0.00000 2.57850 R31 2.62168 0.00000 -0.00000 0.00000 0.00000 2.62168 R32 2.04690 0.00000 -0.00000 -0.00000 -0.00000 2.04690 R33 2.64032 -0.00000 0.00000 -0.00000 -0.00000 2.64032 R34 2.04194 -0.00000 0.00000 -0.00000 0.00000 2.04194 R35 2.78797 -0.00000 -0.00000 0.00000 0.00000 2.78797 R36 2.65499 -0.00000 0.00000 0.00000 0.00000 2.65499 R37 2.65613 -0.00000 0.00000 0.00000 0.00000 2.65613 R38 2.62389 -0.00000 0.00000 -0.00000 -0.00000 2.62389 R39 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R40 2.65490 0.00000 -0.00000 0.00000 0.00000 2.65490 R41 2.04932 -0.00000 -0.00000 0.00000 0.00000 2.04932 R42 2.65526 0.00000 0.00000 -0.00000 -0.00000 2.65526 R43 2.70781 0.00000 -0.00000 -0.00000 -0.00000 2.70781 R44 2.62353 0.00000 -0.00000 0.00000 0.00000 2.62353 R45 2.04951 0.00000 -0.00000 0.00000 0.00000 2.04951 R46 2.04758 0.00000 -0.00000 -0.00000 -0.00000 2.04758 A1 1.54725 -0.00000 0.00000 0.00000 0.00000 1.54725 A2 1.89485 -0.00000 -0.00000 0.00000 0.00000 1.89486 A3 1.78903 0.00000 0.00000 -0.00000 -0.00000 1.78903 A4 1.78196 -0.00000 0.00000 -0.00000 -0.00000 1.78196 A5 1.91252 -0.00000 0.00000 0.00000 0.00000 1.91252 A6 2.10473 0.00000 0.00000 -0.00000 -0.00000 2.10473 A7 2.25873 0.00000 -0.00000 0.00000 0.00000 2.25873 A8 1.96730 -0.00000 0.00000 0.00000 0.00000 1.96730 A9 2.01431 0.00000 -0.00000 0.00000 0.00000 2.01431 A10 2.14840 0.00000 0.00000 -0.00000 -0.00000 2.14840 A11 2.12046 -0.00000 -0.00000 0.00000 0.00000 2.12046 A12 1.92682 -0.00000 -0.00000 0.00000 0.00000 1.92682 A13 2.21897 0.00000 0.00000 -0.00000 -0.00000 2.21897 A14 2.13736 -0.00000 -0.00000 0.00000 0.00000 2.13736 A15 1.95024 0.00000 0.00000 0.00000 0.00000 1.95024 A16 1.87752 0.00000 0.00000 -0.00000 -0.00000 1.87752 A17 1.91772 0.00000 0.00000 -0.00000 -0.00000 1.91772 A18 1.91538 -0.00000 -0.00000 0.00000 0.00000 1.91538 A19 1.88142 -0.00000 0.00000 -0.00000 -0.00000 1.88142 A20 1.92189 -0.00000 -0.00000 0.00000 0.00000 1.92189 A21 1.82577 0.00000 -0.00000 0.00000 0.00000 1.82577 A22 1.94329 -0.00000 0.00000 -0.00000 -0.00000 1.94329 A23 1.95417 0.00000 -0.00000 0.00000 0.00000 1.95417 A24 1.90527 0.00000 -0.00000 0.00000 0.00000 1.90527 A25 1.95387 -0.00000 -0.00000 0.00000 0.00000 1.95387 A26 1.88170 0.00000 0.00000 -0.00000 -0.00000 1.88169 A27 2.09506 -0.00000 -0.00000 -0.00000 -0.00000 2.09506 A28 2.11034 0.00000 -0.00000 0.00000 0.00000 2.11034 A29 2.07324 -0.00000 0.00000 0.00000 0.00000 2.07324 A30 2.08403 0.00000 -0.00000 0.00000 0.00000 2.08403 A31 2.12834 -0.00000 0.00000 -0.00000 0.00000 2.12835 A32 2.06811 0.00000 -0.00000 -0.00000 -0.00000 2.06811 A33 2.07007 -0.00000 -0.00000 0.00000 0.00000 2.07007 A34 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A35 2.12291 0.00000 0.00000 -0.00000 -0.00000 2.12291 A36 2.03941 0.00000 0.00000 -0.00000 -0.00000 2.03941 A37 2.08074 -0.00000 0.00000 -0.00000 -0.00000 2.08074 A38 2.16094 -0.00000 -0.00000 0.00000 0.00000 2.16094 A39 2.14960 -0.00000 -0.00000 0.00000 0.00000 2.14960 A40 2.07036 0.00000 -0.00000 0.00000 0.00000 2.07036 A41 2.11819 -0.00000 -0.00000 0.00000 0.00000 2.11819 A42 2.09308 -0.00000 0.00000 -0.00000 -0.00000 2.09308 A43 2.23586 0.00000 0.00000 0.00000 0.00000 2.23586 A44 2.04121 -0.00000 -0.00000 -0.00000 -0.00000 2.04121 A45 2.00611 -0.00000 0.00000 -0.00000 -0.00000 2.00611 A46 1.95891 -0.00000 0.00000 -0.00000 -0.00000 1.95891 A47 2.19214 0.00000 0.00000 0.00000 0.00000 2.19214 A48 2.13110 0.00000 -0.00000 0.00000 0.00000 2.13110 A49 1.94900 0.00000 -0.00000 0.00000 0.00000 1.94900 A50 2.10395 -0.00000 0.00000 -0.00000 -0.00000 2.10395 A51 2.23013 -0.00000 -0.00000 0.00000 0.00000 2.23013 A52 2.00223 0.00000 -0.00000 -0.00000 -0.00000 2.00223 A53 2.09056 -0.00000 0.00000 -0.00000 -0.00000 2.09056 A54 2.19030 -0.00000 0.00000 0.00000 0.00000 2.19030 A55 2.12524 -0.00000 -0.00000 0.00000 0.00000 2.12524 A56 2.08393 0.00000 0.00000 -0.00000 -0.00000 2.08393 A57 2.07401 0.00000 0.00000 -0.00000 -0.00000 2.07401 A58 2.10917 0.00000 -0.00000 0.00000 0.00000 2.10917 A59 2.10324 -0.00000 0.00000 0.00000 0.00000 2.10324 A60 2.07072 -0.00000 0.00000 -0.00000 -0.00000 2.07072 A61 2.09274 0.00000 -0.00000 0.00000 0.00000 2.09274 A62 2.10138 0.00000 -0.00000 -0.00000 -0.00000 2.10138 A63 2.08905 -0.00000 0.00000 -0.00000 -0.00000 2.08905 A64 2.08870 -0.00000 0.00000 -0.00000 -0.00000 2.08870 A65 2.09540 0.00000 -0.00000 0.00000 0.00000 2.09540 A66 2.09908 0.00000 -0.00000 0.00000 0.00000 2.09908 A67 2.09454 -0.00000 0.00000 0.00000 0.00000 2.09454 A68 2.08831 0.00000 -0.00000 0.00000 0.00000 2.08831 A69 2.10034 0.00000 -0.00000 -0.00000 -0.00000 2.10034 A70 2.10719 0.00000 -0.00000 0.00000 0.00000 2.10719 A71 2.07457 0.00000 -0.00000 -0.00000 -0.00000 2.07457 A72 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A73 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 A74 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D1 -0.00486 0.00000 0.00000 0.00000 0.00000 -0.00486 D2 3.08840 0.00000 0.00000 0.00000 0.00000 3.08840 D3 -0.00283 -0.00000 -0.00000 0.00000 0.00000 -0.00283 D4 3.12390 -0.00000 0.00000 0.00001 0.00001 3.12391 D5 -2.94009 -0.00000 0.00000 0.00000 0.00000 -2.94009 D6 -0.88446 0.00000 0.00000 0.00000 0.00000 -0.88446 D7 1.22355 0.00000 0.00000 -0.00000 -0.00000 1.22355 D8 0.00322 -0.00000 -0.00000 0.00000 -0.00000 0.00322 D9 3.13833 0.00000 0.00000 -0.00000 -0.00000 3.13833 D10 -0.01178 0.00000 0.00000 -0.00000 -0.00000 -0.01179 D11 3.12098 -0.00000 -0.00000 0.00000 0.00000 3.12098 D12 -0.01340 0.00000 0.00000 -0.00000 -0.00000 -0.01341 D13 -3.03791 0.00000 -0.00000 0.00000 0.00000 -3.03791 D14 0.00634 -0.00000 -0.00000 0.00000 0.00000 0.00634 D15 -3.12888 -0.00000 -0.00000 0.00000 0.00000 -3.12888 D16 0.01670 -0.00000 -0.00000 0.00000 0.00000 0.01670 D17 -3.11655 0.00000 0.00000 -0.00000 -0.00000 -3.11655 D18 3.02776 0.00000 0.00000 -0.00000 -0.00000 3.02775 D19 -0.10549 0.00000 0.00000 -0.00000 -0.00000 -0.10550 D20 1.75555 0.00000 0.00000 -0.00001 -0.00000 1.75555 D21 -0.34784 0.00000 0.00000 -0.00001 -0.00001 -0.34785 D22 -2.44007 0.00000 0.00000 -0.00001 -0.00001 -2.44008 D23 -1.24308 0.00000 0.00000 -0.00000 -0.00000 -1.24308 D24 2.93671 0.00000 0.00000 -0.00000 -0.00000 2.93670 D25 0.84448 0.00000 0.00000 -0.00000 -0.00000 0.84448 D26 0.01152 -0.00000 0.00000 -0.00000 -0.00000 0.01152 D27 -3.08368 -0.00000 -0.00000 -0.00000 -0.00000 -3.08368 D28 -0.01410 -0.00000 -0.00000 0.00000 0.00000 -0.01410 D29 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D30 1.17462 -0.00000 0.00000 0.00000 0.00000 1.17463 D31 -0.90683 0.00000 0.00000 0.00000 0.00000 -0.90683 D32 -2.98882 -0.00000 -0.00000 0.00000 0.00000 -2.98881 D33 -3.02742 -0.00000 0.00000 0.00000 0.00000 -3.02742 D34 1.17431 0.00000 0.00000 0.00000 0.00000 1.17431 D35 -0.90768 -0.00000 0.00000 0.00000 0.00000 -0.90767 D36 -0.93420 -0.00000 -0.00000 0.00000 0.00000 -0.93420 D37 -3.01565 0.00000 0.00000 0.00000 0.00000 -3.01565 D38 1.18554 -0.00000 -0.00000 0.00000 0.00000 1.18555 D39 -0.08401 -0.00000 -0.00000 0.00000 0.00000 -0.08401 D40 -3.12214 -0.00000 -0.00000 0.00000 0.00000 -3.12214 D41 1.92296 0.00000 -0.00000 0.00000 0.00000 1.92296 D42 -1.11517 -0.00000 -0.00000 0.00000 0.00000 -1.11517 D43 -2.23402 -0.00000 -0.00000 0.00000 0.00000 -2.23401 D44 1.01104 -0.00000 -0.00000 0.00000 0.00000 1.01104 D45 0.16315 -0.00000 -0.00000 -0.00001 -0.00001 0.16314 D46 -2.98267 -0.00000 -0.00000 -0.00000 -0.00000 -2.98267 D47 -1.88086 -0.00000 -0.00000 -0.00001 -0.00001 -1.88087 D48 1.25651 -0.00000 -0.00000 -0.00001 -0.00001 1.25650 D49 2.30651 -0.00000 -0.00000 -0.00001 -0.00001 2.30650 D50 -0.83931 -0.00000 -0.00000 -0.00001 -0.00001 -0.83932 D51 -3.06447 -0.00000 -0.00000 0.00000 0.00000 -3.06447 D52 -0.00301 -0.00000 -0.00000 0.00000 0.00000 -0.00301 D53 -0.02415 -0.00000 -0.00000 0.00000 0.00000 -0.02415 D54 3.03731 -0.00000 -0.00000 0.00000 0.00000 3.03731 D55 0.02752 -0.00000 -0.00000 0.00000 0.00000 0.02752 D56 3.11005 0.00000 0.00000 -0.00000 -0.00000 3.11005 D57 -3.01188 -0.00000 -0.00000 0.00000 0.00000 -3.01188 D58 0.07065 0.00000 0.00000 -0.00000 -0.00000 0.07065 D59 -3.13483 -0.00000 -0.00000 -0.00000 -0.00000 -3.13483 D60 -0.05509 -0.00000 0.00000 -0.00000 -0.00000 -0.05510 D61 0.08413 0.00000 0.00000 -0.00000 -0.00000 0.08413 D62 -3.11932 0.00000 0.00000 -0.00000 -0.00000 -3.11932 D63 -3.11872 0.00000 -0.00000 0.00000 0.00000 -3.11872 D64 0.08969 0.00000 -0.00000 0.00000 0.00000 0.08969 D65 0.08537 0.00000 -0.00000 0.00000 0.00000 0.08538 D66 -2.98940 0.00000 -0.00000 0.00000 0.00000 -2.98940 D67 -0.03793 0.00000 0.00000 -0.00000 -0.00000 -0.03794 D68 3.03346 0.00000 0.00000 -0.00000 -0.00000 3.03346 D69 3.04134 0.00000 0.00000 -0.00000 -0.00000 3.04134 D70 -0.03953 -0.00000 -0.00000 0.00000 0.00000 -0.03953 D71 0.06263 -0.00000 -0.00000 0.00000 0.00000 0.06263 D72 -3.13178 -0.00000 -0.00000 0.00001 0.00001 -3.13177 D73 -3.07481 -0.00000 -0.00000 0.00000 0.00000 -3.07481 D74 0.01397 -0.00000 -0.00000 0.00000 0.00000 0.01397 D75 0.01018 0.00000 0.00000 -0.00000 -0.00000 0.01017 D76 3.13749 0.00000 -0.00000 0.00000 0.00000 3.13749 D77 -3.11523 -0.00000 -0.00000 -0.00001 -0.00001 -3.11523 D78 0.01209 -0.00000 -0.00000 -0.00000 -0.00000 0.01208 D79 -3.02433 -0.00000 -0.00000 -0.00007 -0.00007 -3.02440 D80 0.11630 -0.00000 -0.00000 -0.00007 -0.00007 0.11623 D81 0.13220 -0.00000 -0.00000 -0.00007 -0.00007 0.13213 D82 -3.01035 -0.00000 -0.00000 -0.00007 -0.00007 -3.01042 D83 -3.13671 0.00000 0.00000 -0.00000 -0.00000 -3.13671 D84 0.01639 -0.00000 -0.00000 -0.00001 -0.00001 0.01638 D85 0.00584 0.00000 -0.00000 -0.00000 -0.00000 0.00584 D86 -3.12425 -0.00000 -0.00000 -0.00001 -0.00001 -3.12426 D87 3.13705 0.00000 -0.00000 0.00000 0.00000 3.13705 D88 -0.00391 -0.00000 -0.00000 0.00000 0.00000 -0.00391 D89 -0.00548 0.00000 0.00000 0.00000 0.00000 -0.00548 D90 3.13675 -0.00000 0.00000 0.00000 0.00000 3.13675 D91 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D92 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D93 3.12828 0.00000 0.00000 0.00001 0.00001 3.12828 D94 -0.00935 0.00000 0.00000 0.00000 0.00000 -0.00935 D95 -0.00224 0.00000 -0.00000 0.00000 0.00000 -0.00224 D96 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D97 3.13542 0.00000 -0.00000 0.00000 0.00000 3.13542 D98 -0.00414 0.00000 0.00000 0.00000 0.00000 -0.00414 D99 0.00260 0.00000 -0.00000 -0.00000 -0.00000 0.00260 D100 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D101 -3.14104 0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D102 -0.00034 0.00000 -0.00000 -0.00000 -0.00000 -0.00034 D103 0.00131 -0.00000 0.00000 -0.00000 -0.00000 0.00131 D104 -3.14093 0.00000 -0.00000 -0.00000 -0.00000 -3.14093 D105 -3.13938 -0.00000 -0.00000 -0.00000 -0.00000 -3.13939 D106 0.00157 0.00000 -0.00000 -0.00000 -0.00000 0.00156 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000284 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-7.823252D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.208068 5.309850 7.774261 2 9 0 -0.100091 7.436014 1.226505 3 9 0 2.961869 10.161400 4.845379 4 8 0 2.660688 5.909024 5.050529 5 1 0 1.706664 5.742385 5.046685 6 7 0 4.935986 6.140582 1.563487 7 7 0 4.867213 8.182347 2.562306 8 7 0 4.705173 7.188506 3.481837 9 7 0 1.855298 7.698317 8.789253 10 7 0 -0.101737 9.184274 16.008910 11 6 0 5.005089 7.499279 1.436898 12 6 0 4.737779 5.983913 2.859616 13 6 0 4.390216 7.502704 4.856102 14 6 0 2.875443 7.313025 5.158178 15 6 0 2.032337 8.105166 4.090311 16 6 0 1.286021 7.410440 3.131017 17 6 0 0.620508 8.120936 2.137587 18 6 0 0.623454 9.522916 2.108551 19 6 0 1.399174 10.161441 3.045943 20 6 0 2.110453 9.498366 4.003142 21 6 0 2.509549 7.828006 6.496564 22 6 0 2.180756 7.102599 7.632510 23 6 0 1.777708 5.473999 9.422030 24 6 0 1.639466 6.815314 9.787993 25 6 0 1.272055 7.303365 11.130908 26 6 0 1.173608 6.436031 12.231796 27 6 0 0.820646 6.915163 13.486304 28 6 0 0.559471 8.283931 13.665312 29 6 0 0.660273 9.160185 12.571539 30 6 0 1.013441 8.671808 11.320869 31 6 0 0.194717 8.781871 14.958463 32 1 0 5.166933 7.996447 0.490770 33 1 0 4.606470 5.053368 3.391152 34 1 0 1.267933 6.329244 3.092598 35 1 0 -0.022861 10.040705 1.403454 36 1 0 2.495692 8.903833 6.621719 37 1 0 1.632262 4.600538 10.041299 38 1 0 1.382982 5.377621 12.119413 39 1 0 0.748557 6.239490 14.331471 40 1 0 0.460120 10.217017 12.710481 41 1 0 1.093652 9.341886 10.473161 42 1 0 4.672464 8.538829 5.029103 43 1 0 4.949502 6.843860 5.525596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.260943 0.000000 3 F 5.717002 5.468051 0.000000 4 O 2.825349 4.957495 4.267962 0.000000 5 H 2.806807 4.552639 4.598235 0.968476 0.000000 6 N 6.834133 5.210928 5.552921 4.170139 4.766524 7 N 6.518188 5.197643 3.572032 4.028400 4.702620 8 N 5.309406 5.313976 3.706273 2.877115 3.678461 9 N 2.619051 7.815850 4.779689 4.222355 4.225467 10 N 9.389132 14.885427 11.617439 11.766239 11.631306 11 C 7.264923 5.109905 4.783239 4.591672 5.195849 12 C 5.568441 5.308544 4.954645 3.019936 3.745566 13 C 4.252768 5.774190 3.018104 2.359848 3.215042 14 C 3.361844 4.932239 2.866802 1.424404 1.960966 15 C 4.627760 3.632685 2.379549 2.477879 2.569718 16 C 5.179032 2.355659 3.649011 2.797943 2.574711 17 C 6.495741 1.348500 4.120388 4.188093 3.911534 18 C 7.236103 2.378378 3.655963 5.085840 4.909011 19 C 6.822701 3.603624 2.383272 4.867529 4.860616 20 C 5.636890 4.104816 1.368899 3.779305 3.919110 21 C 2.839809 5.893844 2.894086 2.407561 2.663942 22 C 1.798552 6.808108 4.211236 2.884716 2.959973 23 C 1.710934 8.633787 6.657305 4.480951 4.384144 24 C 2.577760 8.758448 6.113468 4.930297 4.861656 25 C 4.014636 9.999880 7.108567 6.390892 6.296294 26 C 4.712537 11.123790 8.463771 7.352533 7.238170 27 C 6.093390 12.305353 9.475679 8.692547 8.566656 28 C 6.802022 12.485107 9.332075 9.179858 9.058490 29 C 6.343076 11.500466 8.123627 8.434293 8.330649 30 C 5.030738 10.230509 6.924394 7.047238 6.958984 31 C 8.229293 13.800903 10.575193 10.606669 10.477013 32 H 8.307944 5.347610 5.339658 5.606247 6.149035 33 H 5.002975 5.702141 5.559809 2.696617 3.409459 34 H 4.882723 2.564905 4.541705 2.439230 2.086946 35 H 8.242890 2.611837 4.557415 6.129713 5.894061 36 H 3.785207 6.164489 2.225799 3.385962 3.619123 37 H 2.444205 9.420274 7.725842 5.260949 5.124014 38 H 4.423313 11.184450 8.848107 7.203058 7.089520 39 H 6.781696 13.186812 10.500765 9.481632 9.347317 40 H 7.176481 11.829181 8.253585 9.059590 8.961583 41 H 4.978282 9.516198 5.986132 6.606443 6.540553 42 H 4.902596 6.201068 2.364874 3.311129 4.076320 43 H 3.863308 6.658170 3.926761 2.517594 3.458122 6 7 8 9 10 6 N 0.000000 7 N 2.274021 0.000000 8 N 2.198064 1.363640 0.000000 9 N 8.008050 6.934031 6.045690 0.000000 10 N 15.598492 14.370299 13.565288 7.626369 0.000000 11 C 1.366330 1.323682 2.090048 8.001120 15.532624 12 C 1.320523 2.222219 1.356195 6.812376 14.372444 13 C 3.604796 2.439455 1.444480 4.683348 12.140446 14 C 4.306072 3.385472 2.484660 3.791286 11.406295 15 C 4.321528 3.221379 2.890425 4.719843 12.156140 16 C 4.170363 3.707319 3.444260 5.694083 13.073351 17 C 4.782754 4.268333 4.400105 6.778493 13.930755 18 C 5.507740 4.473534 4.898552 7.034086 13.923381 19 C 5.556439 4.022190 4.467435 6.265831 13.086104 20 C 5.020982 3.377520 3.512802 5.119779 12.211916 21 C 5.750673 4.600275 3.783954 2.387737 9.957058 22 C 6.734227 5.838654 4.858822 1.341214 8.927890 23 C 8.495631 7.996000 6.840723 2.313875 7.790086 24 C 8.886215 8.031046 7.021784 1.350467 6.880666 25 C 10.310771 9.333741 8.384974 2.445304 5.405555 26 C 11.316165 10.497208 9.465725 3.729500 4.842101 27 C 12.636833 11.718114 10.735625 4.873000 3.516134 28 C 13.046148 11.909816 11.049433 5.079179 2.596202 29 C 12.189213 10.901342 10.142555 4.227390 3.520903 30 C 10.816652 9.581417 8.790876 2.839980 4.846027 31 C 14.452730 13.261084 12.433663 6.480029 1.163294 32 H 2.155990 2.101345 3.132487 8.939834 16.431144 33 H 2.151970 3.247381 2.139341 6.610914 14.086852 34 H 3.978490 4.082894 3.564331 5.888228 13.298808 35 H 6.310842 5.358103 5.899918 7.972722 14.630757 36 H 6.259097 4.756416 4.205117 2.561557 9.743954 37 H 9.228197 8.901102 7.692003 3.348671 7.722032 38 H 11.163938 10.551997 9.429951 4.086401 5.641204 39 H 13.437476 12.619480 11.587494 5.836886 3.494074 40 H 12.684879 11.249347 10.600011 4.864813 3.501696 41 H 10.217346 8.841150 8.158354 2.473251 5.665537 42 H 4.222739 2.500019 2.053893 4.773009 11.990236 43 H 4.024064 3.252601 2.086967 4.577734 11.869811 11 12 13 14 15 11 C 0.000000 12 C 2.095689 0.000000 13 C 3.474052 2.532485 0.000000 14 C 4.291620 3.243181 1.556201 0.000000 15 C 4.030503 3.651539 2.551272 1.574374 0.000000 16 C 4.087713 3.744766 3.552528 2.577816 1.399956 17 C 4.483522 4.694690 4.688628 3.855052 2.409698 18 C 4.872878 5.478714 5.081218 4.388085 2.814664 19 C 4.762222 5.350957 4.392253 3.841143 2.391625 20 C 4.354408 4.534519 3.147621 2.587475 1.398107 21 C 5.651194 4.646835 2.516713 1.479986 2.468724 22 C 6.820544 5.529046 3.570748 2.578602 3.684338 23 C 8.847603 7.217154 5.638133 4.771528 5.951059 24 C 9.029730 7.634997 5.688821 4.817733 5.855054 25 C 10.389791 9.064572 7.009697 6.184210 7.126775 26 C 11.503936 10.037205 8.116971 7.328126 8.355070 27 C 12.768670 11.363875 9.357746 8.587093 9.548245 28 C 13.035079 11.811494 9.637795 8.870046 9.689269 29 C 12.067156 11.001645 8.728555 7.954677 8.656029 30 C 10.723850 9.627475 7.386652 6.579673 7.323947 31 C 14.408936 13.223088 11.013454 10.265933 11.043165 32 H 1.080985 3.137818 4.461300 5.244301 4.774328 33 H 3.156024 1.079670 2.862183 3.350356 4.053203 34 H 4.251665 3.494762 3.773010 2.796164 2.175694 35 H 5.633849 6.421968 6.151218 5.471596 3.897352 36 H 5.928930 5.263677 2.944450 2.194728 2.694549 37 H 9.685782 7.945724 6.550965 5.722583 6.917857 38 H 11.477683 9.867425 8.143409 7.377806 8.504565 39 H 13.637270 12.148361 10.229370 9.477628 10.488574 40 H 12.455381 11.543703 9.192628 8.444183 9.013274 41 H 10.017414 9.084146 6.767664 5.961552 6.568971 42 H 3.754363 3.352392 1.087726 2.179114 2.835430 43 H 4.141270 2.809232 1.093206 2.157970 3.487232 16 17 18 19 20 16 C 0.000000 17 C 1.390905 0.000000 18 C 2.438644 1.402283 0.000000 19 C 2.754641 2.365395 1.374103 0.000000 20 C 2.408262 2.756364 2.408577 1.364485 0.000000 21 C 3.605314 4.759723 5.068010 4.310990 3.027628 22 C 4.599865 5.802204 6.228743 5.568123 4.349362 23 C 6.600637 7.836358 8.438779 7.922745 6.758002 24 C 6.692865 7.827621 8.205926 7.530575 6.394146 25 C 8.000620 9.053882 9.313969 8.576213 7.505064 26 C 9.153485 10.248799 10.597717 9.915113 8.829854 27 C 10.377565 11.414347 11.674438 10.948706 9.912966 28 C 10.595387 11.529039 11.623162 10.816707 9.860929 29 C 9.621674 10.485655 10.469338 9.606533 8.696827 30 C 8.290900 9.208177 9.259766 8.416781 7.445519 31 C 11.956599 12.844960 12.878400 12.052471 11.144616 32 H 4.730305 4.837094 5.058707 5.041043 4.892299 33 H 4.080299 5.183559 6.122608 6.041385 5.134455 34 H 1.082030 2.131049 3.403416 3.834728 3.403273 35 H 3.408217 2.153692 1.087655 2.175898 3.406398 36 H 3.984787 4.923077 4.925162 3.945898 2.712715 37 H 7.467760 8.711229 9.390207 8.939407 7.789527 38 H 9.215911 10.379980 10.861753 10.257341 9.131462 39 H 11.274314 12.338843 12.656867 11.965289 10.915558 40 H 10.016243 10.779859 10.625881 9.710211 8.891446 41 H 7.594378 8.437795 8.379770 7.478542 6.551299 42 H 4.042770 4.995383 5.088470 4.156949 2.921850 43 H 4.413175 5.643556 6.129292 5.455260 4.174262 21 22 23 24 25 21 C 0.000000 22 C 1.387334 0.000000 23 C 3.825610 2.452991 0.000000 24 C 3.551915 2.240901 1.397199 0.000000 25 C 4.825328 3.620060 2.553925 1.475332 0.000000 26 C 6.051051 4.755217 3.030714 2.516555 1.404960 27 C 7.248596 6.012648 4.417153 3.789187 2.429477 28 C 7.443227 6.357579 5.233093 4.284486 2.809357 29 C 6.488439 5.562331 4.975543 3.769000 2.428471 30 C 5.120963 4.174809 3.796798 2.487606 1.405561 31 C 8.824514 7.773923 6.640780 5.717377 4.242265 32 H 6.569598 7.792347 9.880132 10.013814 11.351783 33 H 4.662539 5.298354 6.674602 7.268228 8.722651 34 H 3.921081 4.694904 6.407263 6.723289 8.097120 35 H 6.103188 7.231151 9.401831 9.136027 10.187896 36 H 1.083171 2.089336 4.485644 3.888487 4.938782 37 H 4.873534 3.516165 1.080548 2.229226 2.936371 38 H 6.236182 4.872811 2.727814 2.751047 2.167472 39 H 8.185979 6.904508 5.074223 4.665670 3.413134 40 H 6.965651 6.200482 5.919981 4.637173 3.412280 41 H 4.484409 3.776969 4.066123 2.674123 2.149424 42 H 2.708674 3.879317 6.088563 5.900561 7.093742 43 H 2.804406 3.488838 5.207590 5.396775 6.719694 26 27 28 29 30 26 C 0.000000 27 C 1.388503 0.000000 28 C 2.418030 1.404914 0.000000 29 C 2.792840 2.429535 1.405106 0.000000 30 C 2.419534 2.795011 2.419287 1.388313 0.000000 31 C 3.727721 2.458381 1.432909 2.461152 3.730216 32 H 12.499329 13.745665 13.959940 12.946399 11.618892 33 H 9.584011 10.941244 11.505351 10.803606 9.427798 34 H 9.140308 10.419812 10.775203 9.911296 8.559019 35 H 11.475113 12.509029 12.400747 11.223552 10.064935 36 H 6.269841 7.340512 7.331127 6.231760 4.932840 37 H 2.894421 4.228980 5.277474 5.304456 4.312248 38 H 1.084757 2.132756 3.393319 3.877436 3.409677 39 H 2.151263 1.084452 2.158532 3.411101 3.879441 40 H 3.877379 3.410883 2.158332 1.084556 2.150548 41 H 3.397526 3.878472 3.405062 2.150354 1.083534 42 H 8.279042 9.433824 9.569001 8.565751 7.279591 43 H 7.706933 8.968021 9.359548 8.567855 7.240107 31 32 33 34 35 31 C 0.000000 32 H 15.318419 0.000000 33 H 12.929345 4.169898 0.000000 34 H 12.164124 4.975066 3.586477 0.000000 35 H 13.615076 5.652075 7.089089 4.277185 0.000000 36 H 8.649315 6.748883 5.451424 4.537686 5.904734 37 H 6.612759 10.734929 7.299001 7.169770 10.341529 38 H 4.589237 12.506073 9.310131 9.077566 11.770834 39 H 2.676482 14.634683 11.661087 11.251225 13.497331 40 H 2.680207 13.281805 11.432645 10.405335 11.318711 41 H 4.608648 10.865080 8.993671 7.973650 9.164854 42 H 10.895020 4.597298 3.851711 4.497016 6.119400 43 H 10.739778 5.169643 2.807025 4.442776 7.206683 36 37 38 39 40 36 H 0.000000 37 H 5.563936 0.000000 38 H 6.625475 2.232612 0.000000 39 H 8.342150 4.676823 2.457339 0.000000 40 H 6.552940 6.327977 4.961934 4.304826 0.000000 41 H 4.122040 4.791345 4.302238 4.962913 2.484516 42 H 2.721762 7.062229 8.431276 10.354615 8.919850 43 H 3.386171 6.035574 7.638608 9.775307 9.118953 41 42 43 41 H 0.000000 42 H 6.564340 0.000000 43 H 6.751748 1.787785 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): 0.3319740 0.0572774 0.0543291 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 2799.1031357985 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2799.0548077388 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27449.chk" B after Tr= 0.000062 -0.000036 0.000020 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1754.77273048 A.U. after 5 cycles NFock= 5 Conv=0.72D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000247 0.000000045 0.000000086 2 9 0.000000025 -0.000000392 0.000000088 3 9 -0.000000223 0.000000159 0.000000076 4 8 0.000000091 -0.000000165 0.000000074 5 1 0.000000496 0.000000058 0.000000051 6 7 0.000000145 0.000000328 0.000000085 7 7 -0.000000054 0.000000155 0.000000238 8 7 -0.000000066 0.000000573 -0.000000061 9 7 -0.000000097 -0.000000078 0.000000248 10 7 -0.000000139 -0.000000013 0.000000004 11 6 -0.000000007 -0.000000156 -0.000000263 12 6 0.000000287 0.000000066 -0.000000095 13 6 -0.000000049 0.000000101 -0.000000023 14 6 -0.000000235 0.000000075 -0.000000032 15 6 0.000000021 0.000000056 -0.000000084 16 6 -0.000000066 -0.000000323 0.000000010 17 6 -0.000000138 -0.000000198 -0.000000126 18 6 -0.000000325 -0.000000596 -0.000000164 19 6 -0.000000277 0.000000072 0.000000109 20 6 -0.000000248 -0.000000347 -0.000000268 21 6 0.000000059 -0.000000106 0.000000067 22 6 0.000000086 -0.000000139 0.000000041 23 6 0.000000233 0.000000078 -0.000000028 24 6 0.000000125 0.000000134 0.000000124 25 6 0.000000091 0.000000005 -0.000000106 26 6 0.000000173 0.000000035 -0.000000073 27 6 0.000000124 0.000000006 0.000000057 28 6 -0.000000024 -0.000000016 -0.000000034 29 6 -0.000000167 -0.000000048 -0.000000145 30 6 -0.000000137 -0.000000042 0.000000016 31 6 -0.000000169 -0.000000063 -0.000000044 32 1 -0.000000092 0.000000215 0.000000049 33 1 0.000000236 0.000000251 0.000000018 34 1 0.000000164 -0.000000142 -0.000000003 35 1 -0.000000292 -0.000000376 -0.000000059 36 1 -0.000000159 0.000000137 -0.000000022 37 1 0.000000381 0.000000095 0.000000025 38 1 0.000000292 0.000000076 0.000000092 39 1 0.000000208 0.000000026 0.000000030 40 1 -0.000000294 -0.000000082 -0.000000061 41 1 -0.000000214 -0.000000065 -0.000000000 42 1 -0.000000137 0.000000297 0.000000025 43 1 0.000000127 0.000000303 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000596 RMS 0.000000177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000066 Search for a local minimum. Step number 49 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 28 29 31 33 35 37 39 41 42 43 45 47 49 DE= -5.91D-12 DEPred=-7.82D-12 R= 7.56D-01 Trust test= 7.56D-01 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 0 1 -1 -1 0 0 Eigenvalues --- 0.00126 0.00297 0.00520 0.00593 0.00700 Eigenvalues --- 0.01032 0.01295 0.01479 0.01502 0.01733 Eigenvalues --- 0.01775 0.01884 0.01965 0.01984 0.02007 Eigenvalues --- 0.02015 0.02027 0.02083 0.02093 0.02129 Eigenvalues --- 0.02132 0.02152 0.02162 0.02174 0.02191 Eigenvalues --- 0.02279 0.02320 0.02366 0.02417 0.02552 Eigenvalues --- 0.03024 0.03799 0.04390 0.05104 0.05298 Eigenvalues --- 0.05542 0.05720 0.07101 0.07251 0.07619 Eigenvalues --- 0.07801 0.08223 0.09432 0.12811 0.14635 Eigenvalues --- 0.14962 0.15364 0.15871 0.15982 0.16000 Eigenvalues --- 0.16005 0.16014 0.16036 0.16097 0.16445 Eigenvalues --- 0.17464 0.17903 0.19718 0.22039 0.22337 Eigenvalues --- 0.22974 0.23408 0.23790 0.23840 0.24029 Eigenvalues --- 0.24157 0.24618 0.24856 0.24886 0.24974 Eigenvalues --- 0.25062 0.25336 0.25860 0.26038 0.26433 Eigenvalues --- 0.26728 0.29057 0.30296 0.31979 0.33775 Eigenvalues --- 0.34496 0.34926 0.35078 0.35369 0.35403 Eigenvalues --- 0.35431 0.35474 0.35570 0.35699 0.35881 Eigenvalues --- 0.35951 0.36170 0.36973 0.37850 0.39015 Eigenvalues --- 0.40559 0.40865 0.41074 0.41665 0.42036 Eigenvalues --- 0.44297 0.44385 0.44726 0.44903 0.44958 Eigenvalues --- 0.45674 0.46229 0.46308 0.46832 0.47677 Eigenvalues --- 0.49710 0.51052 0.51612 0.52205 0.52671 Eigenvalues --- 0.53477 0.54285 0.54488 0.55356 0.57167 Eigenvalues --- 0.62200 0.72178 1.25776 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-4.36249399D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.26395711D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004053 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 3.39877 -0.00000 0.00000 -0.00000 -0.00000 3.39877 R2 3.23320 -0.00000 0.00000 -0.00000 -0.00000 3.23320 R3 2.54830 -0.00000 0.00000 -0.00000 -0.00000 2.54830 R4 2.58685 0.00000 0.00000 0.00000 0.00000 2.58685 R5 1.83015 -0.00000 0.00000 -0.00000 -0.00000 1.83015 R6 2.69173 -0.00000 0.00000 0.00000 0.00000 2.69173 R7 2.58199 -0.00000 0.00000 -0.00000 -0.00000 2.58199 R8 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R9 2.57691 -0.00000 0.00000 -0.00000 -0.00000 2.57691 R10 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R11 2.56284 0.00000 0.00000 0.00000 0.00000 2.56284 R12 2.72967 0.00000 0.00000 0.00000 0.00000 2.72967 R13 2.53453 0.00000 0.00000 0.00000 0.00000 2.53453 R14 2.55201 -0.00000 0.00000 -0.00000 -0.00000 2.55201 R15 2.19831 0.00000 0.00000 -0.00000 -0.00000 2.19831 R16 2.04277 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2.04194 R35 2.78797 -0.00000 0.00000 -0.00000 -0.00000 2.78797 R36 2.65499 -0.00000 0.00000 -0.00000 -0.00000 2.65499 R37 2.65613 -0.00000 0.00000 -0.00000 -0.00000 2.65613 R38 2.62389 -0.00000 0.00000 0.00000 0.00000 2.62389 R39 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R40 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R41 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R42 2.65526 0.00000 0.00000 0.00000 0.00000 2.65526 R43 2.70781 0.00000 0.00000 0.00000 0.00000 2.70781 R44 2.62353 -0.00000 0.00000 -0.00000 -0.00000 2.62353 R45 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R46 2.04758 -0.00000 0.00000 0.00000 0.00000 2.04758 A1 1.54725 -0.00000 0.00000 -0.00000 -0.00000 1.54725 A2 1.89486 -0.00000 0.00000 -0.00000 -0.00000 1.89485 A3 1.78903 -0.00000 0.00000 0.00000 0.00000 1.78903 A4 1.78196 0.00000 0.00000 0.00000 0.00000 1.78196 A5 1.91252 -0.00000 0.00000 -0.00000 -0.00000 1.91252 A6 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A7 2.25873 -0.00000 0.00000 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0.00000 0.00000 0.00260 D100 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D101 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D102 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D103 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 D104 -3.14093 -0.00000 0.00000 0.00000 0.00000 -3.14093 D105 -3.13939 0.00000 0.00000 0.00000 0.00000 -3.13938 D106 0.00156 -0.00000 0.00000 0.00000 0.00000 0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.626746D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.208048 5.309852 7.774258 2 9 0 -0.100075 7.436044 1.226482 3 9 0 2.961879 10.161401 4.845384 4 8 0 2.660663 5.909026 5.050526 5 1 0 1.706637 5.742396 5.046679 6 7 0 4.935978 6.140564 1.563495 7 7 0 4.867226 8.182329 2.562315 8 7 0 4.705167 7.188490 3.481844 9 7 0 1.855293 7.698319 8.789253 10 7 0 -0.101731 9.184264 16.008917 11 6 0 5.005100 7.499260 1.436907 12 6 0 4.737761 5.983897 2.859623 13 6 0 4.390206 7.502691 4.856108 14 6 0 2.875430 7.313026 5.158177 15 6 0 2.032338 8.105175 4.090305 16 6 0 1.286024 7.410456 3.131004 17 6 0 0.620523 8.120959 2.137570 18 6 0 0.623481 9.522938 2.108537 19 6 0 1.399198 10.161457 3.045935 20 6 0 2.110466 9.498373 4.003138 21 6 0 2.509537 7.828008 6.496562 22 6 0 2.180744 7.102601 7.632509 23 6 0 1.777696 5.474001 9.422029 24 6 0 1.639463 6.815317 9.787994 25 6 0 1.272058 7.303367 11.130911 26 6 0 1.173681 6.436041 12.231811 27 6 0 0.820720 6.915170 13.486321 28 6 0 0.559475 8.283926 13.665317 29 6 0 0.660209 9.160172 12.571531 30 6 0 1.013376 8.671799 11.320859 31 6 0 0.194722 8.781863 14.958469 32 1 0 5.166956 7.996427 0.490780 33 1 0 4.606436 5.053353 3.391157 34 1 0 1.267928 6.329260 3.092583 35 1 0 -0.022823 10.040734 1.403433 36 1 0 2.495685 8.903834 6.621719 37 1 0 1.632242 4.600540 10.041297 38 1 0 1.383115 5.377642 12.119437 39 1 0 0.748686 6.239504 14.331498 40 1 0 0.460003 10.216996 12.710464 41 1 0 1.093536 9.341870 10.473142 42 1 0 4.672462 8.538814 5.029110 43 1 0 4.949484 6.843843 5.525605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.260957 0.000000 3 F 5.717000 5.468051 0.000000 4 O 2.825347 4.957496 4.267962 0.000000 5 H 2.806812 4.552642 4.598233 0.968476 0.000000 6 N 6.834125 5.210919 5.552926 4.170138 4.766524 7 N 6.518183 5.197641 3.572041 4.028402 4.702623 8 N 5.309398 5.313971 3.706277 2.877115 3.678461 9 N 2.619051 7.815866 4.779687 4.222354 4.225470 10 N 9.389130 14.885451 11.617443 11.766238 11.631308 11 C 7.264917 5.109901 4.783247 4.591673 5.195852 12 C 5.568431 5.308535 4.954648 3.019934 3.745564 13 C 4.252759 5.774188 3.018107 2.359848 3.215042 14 C 3.361843 4.932239 2.866801 1.424405 1.960966 15 C 4.627766 3.632685 2.379549 2.477879 2.569719 16 C 5.179042 2.355658 3.649012 2.797944 2.574714 17 C 6.495753 1.348500 4.120389 4.188093 3.911536 18 C 7.236114 2.378378 3.655964 5.085840 4.909013 19 C 6.822708 3.603624 2.383272 4.867529 4.860616 20 C 5.636894 4.104816 1.368900 3.779305 3.919109 21 C 2.839808 5.893849 2.894085 2.407561 2.663942 22 C 1.798552 6.808120 4.211234 2.884715 2.959975 23 C 1.710934 8.633807 6.657303 4.480950 4.384150 24 C 2.577760 8.758469 6.113465 4.930296 4.861660 25 C 4.014636 9.999903 7.108565 6.390891 6.296298 26 C 4.712536 11.123836 8.463762 7.352531 7.238184 27 C 6.093389 12.305398 9.475672 8.692546 8.566668 28 C 6.802021 12.485132 9.332077 9.179856 9.058492 29 C 6.343075 11.500468 8.123637 8.434292 8.330642 30 C 5.030737 10.230509 6.924403 7.047237 6.958976 31 C 8.229291 13.800927 10.575196 10.606667 10.477014 32 H 8.307940 5.347607 5.339667 5.606249 6.149038 33 H 5.002962 5.702129 5.559810 2.696611 3.409452 34 H 4.882734 2.564905 4.541705 2.439231 2.086951 35 H 8.242903 2.611837 4.557415 6.129714 5.894063 36 H 3.785207 6.164491 2.225798 3.385962 3.619121 37 H 2.444205 9.420295 7.725840 5.260949 5.124020 38 H 4.423312 11.184513 8.848090 7.203055 7.089543 39 H 6.781695 13.186870 10.500755 9.481631 9.347334 40 H 7.176479 11.829168 8.253603 9.059589 8.961570 41 H 4.978281 9.516175 5.986150 6.606441 6.540535 42 H 4.902588 6.201064 2.364876 3.311129 4.076319 43 H 3.863294 6.658168 3.926762 2.517595 3.458122 6 7 8 9 10 6 N 0.000000 7 N 2.274021 0.000000 8 N 2.198064 1.363640 0.000000 9 N 8.008046 6.934030 6.045685 0.000000 10 N 15.598488 14.370300 13.565285 7.626370 0.000000 11 C 1.366329 1.323682 2.090048 8.001119 15.532625 12 C 1.320523 2.222219 1.356195 6.812370 14.372438 13 C 3.604796 2.439456 1.444480 4.683342 12.140443 14 C 4.306072 3.385475 2.484661 3.791286 11.406296 15 C 4.321526 3.221381 2.890424 4.719851 12.156151 16 C 4.170356 3.707318 3.444256 5.694095 13.073367 17 C 4.782747 4.268332 4.400100 6.778508 13.930777 18 C 5.507735 4.473535 4.898548 7.034101 13.923405 19 C 5.556439 4.022194 4.467435 6.265842 13.086123 20 C 5.020982 3.377525 3.512803 5.119786 12.211929 21 C 5.750672 4.600277 3.783953 2.387737 9.957060 22 C 6.734223 5.838653 4.858818 1.341215 8.927890 23 C 8.495622 7.995994 6.840713 2.313875 7.790083 24 C 8.886208 8.031041 7.021776 1.350466 6.880665 25 C 10.310764 9.333737 8.384967 2.445304 5.405554 26 C 11.316145 10.497188 9.465701 3.729497 4.842101 27 C 12.636817 11.718098 10.735604 4.872998 3.516134 28 C 13.046143 11.909815 11.049428 5.079180 2.596202 29 C 12.189220 10.901357 10.142565 4.227394 3.520903 30 C 10.816659 9.581432 8.790887 2.839985 4.846026 31 C 14.452726 13.261085 12.433659 6.480030 1.163294 32 H 2.155990 2.101345 3.132486 8.939834 16.431147 33 H 2.151970 3.247381 2.139341 6.610906 14.086842 34 H 3.978481 4.082891 3.564325 5.888240 13.298823 35 H 6.310836 5.358102 5.899913 7.972739 14.630787 36 H 6.259099 4.756421 4.205120 2.561557 9.743957 37 H 9.228189 8.901096 7.691994 3.348671 7.722025 38 H 11.163906 10.551962 9.429911 4.086394 5.641205 39 H 13.437451 12.619454 11.587464 5.836882 3.494074 40 H 12.684895 11.249374 10.600033 4.864818 3.501696 41 H 10.217364 8.841180 8.158381 2.473260 5.665537 42 H 4.222740 2.500019 2.053893 4.773002 11.990233 43 H 4.024065 3.252600 2.086968 4.577723 11.869801 11 12 13 14 15 11 C 0.000000 12 C 2.095689 0.000000 13 C 3.474052 2.532485 0.000000 14 C 4.291622 3.243179 1.556202 0.000000 15 C 4.030504 3.651536 2.551270 1.574374 0.000000 16 C 4.087710 3.744758 3.552525 2.577816 1.399956 17 C 4.483520 4.694682 4.688625 3.855052 2.409698 18 C 4.872878 5.478708 5.081216 4.388085 2.814664 19 C 4.762225 5.350955 4.392252 3.841143 2.391625 20 C 4.354412 4.534518 3.147621 2.587475 1.398107 21 C 5.651196 4.646833 2.516712 1.479987 2.468728 22 C 6.820543 5.529040 3.570742 2.578602 3.684344 23 C 8.847597 7.217143 5.638122 4.771527 5.951067 24 C 9.029726 7.634988 5.688811 4.817732 5.855062 25 C 10.389787 9.064563 7.009689 6.184210 7.126784 26 C 11.503919 10.037182 8.116944 7.328121 8.355084 27 C 12.768655 11.363855 9.357724 8.587090 9.548259 28 C 13.035079 11.811487 9.637790 8.870047 9.689279 29 C 12.067168 11.001650 8.728566 7.954682 8.656035 30 C 10.723862 9.627481 7.386664 6.579678 7.323952 31 C 14.408936 13.223082 11.013449 10.265934 11.043176 32 H 1.080985 3.137817 4.461300 5.244303 4.774330 33 H 3.156024 1.079670 2.862183 3.350352 4.053196 34 H 4.251661 3.494752 3.773007 2.796164 2.175694 35 H 5.633846 6.421961 6.151215 5.471596 3.897353 36 H 5.928934 5.263678 2.944451 2.194728 2.694551 37 H 9.685776 7.945714 6.550956 5.722583 6.917864 38 H 11.477651 9.867389 8.143364 7.377795 8.504581 39 H 13.637247 12.148332 10.229337 9.477622 10.488591 40 H 12.455403 11.543717 9.192652 8.444191 9.013277 41 H 10.017439 9.084164 6.767694 5.961561 6.568971 42 H 3.754363 3.352393 1.087726 2.179114 2.835428 43 H 4.141270 2.809234 1.093206 2.157970 3.487231 16 17 18 19 20 16 C 0.000000 17 C 1.390905 0.000000 18 C 2.438644 1.402283 0.000000 19 C 2.754642 2.365395 1.374103 0.000000 20 C 2.408261 2.756364 2.408577 1.364485 0.000000 21 C 3.605318 4.759727 5.068014 4.310993 3.027630 22 C 4.599875 5.802214 6.228753 5.568130 4.349367 23 C 6.600651 7.836375 8.438796 7.922757 6.758009 24 C 6.692879 7.827639 8.205943 7.530587 6.394153 25 C 8.000636 9.053901 9.313989 8.576227 7.505073 26 C 9.153513 10.248836 10.597752 9.915135 8.829864 27 C 10.377592 11.414383 11.674474 10.948729 9.912978 28 C 10.595403 11.529060 11.623184 10.816724 9.860940 29 C 9.621679 10.485660 10.469345 9.606542 8.696837 30 C 8.290902 9.208179 9.259771 8.416788 7.445527 31 C 11.956615 12.844982 12.878424 12.052490 11.144628 32 H 4.730304 4.837093 5.058708 5.041048 4.892303 33 H 4.080288 5.183549 6.122600 6.041379 5.134451 34 H 1.082030 2.131049 3.403416 3.834728 3.403272 35 H 3.408217 2.153692 1.087655 2.175898 3.406397 36 H 3.984790 4.923079 4.925165 3.945900 2.712717 37 H 7.467774 8.711247 9.390223 8.939417 7.789533 38 H 9.215948 10.380029 10.861798 10.257367 9.131471 39 H 11.274349 12.338889 12.656911 11.965317 10.915571 40 H 10.016238 10.779852 10.625879 9.710216 8.891455 41 H 7.594367 8.437779 8.379759 7.478540 6.551304 42 H 4.042767 4.995379 5.088467 4.156947 2.921848 43 H 4.413174 5.643554 6.129291 5.455259 4.174262 21 22 23 24 25 21 C 0.000000 22 C 1.387334 0.000000 23 C 3.825610 2.452991 0.000000 24 C 3.551914 2.240900 1.397200 0.000000 25 C 4.825328 3.620060 2.553924 1.475332 0.000000 26 C 6.051046 4.755214 3.030715 2.516554 1.404960 27 C 7.248593 6.012646 4.417153 3.789186 2.429477 28 C 7.443228 6.357579 5.233090 4.284485 2.809356 29 C 6.488445 5.562334 4.975540 3.769000 2.428471 30 C 5.120969 4.174812 3.796795 2.487606 1.405561 31 C 8.824515 7.773924 6.640778 5.717376 4.242264 32 H 6.569601 7.792347 9.880127 10.013811 11.351781 33 H 4.662535 5.298345 6.674588 7.268216 8.722638 34 H 3.921085 4.694914 6.407278 6.723304 8.097136 35 H 6.103193 7.231163 9.401851 9.136048 10.187920 36 H 1.083171 2.089336 4.485644 3.888486 4.938783 37 H 4.873534 3.516166 1.080548 2.229226 2.936369 38 H 6.236172 4.872804 2.727818 2.751045 2.167472 39 H 8.185973 6.904504 5.074224 4.665669 3.413133 40 H 6.965660 6.200486 5.919976 4.637173 3.412280 41 H 4.484420 3.776975 4.066119 2.674123 2.149424 42 H 2.708673 3.879311 6.088553 5.900551 7.093733 43 H 2.804403 3.488828 5.207573 5.396759 6.719678 26 27 28 29 30 26 C 0.000000 27 C 1.388503 0.000000 28 C 2.418030 1.404914 0.000000 29 C 2.792840 2.429535 1.405106 0.000000 30 C 2.419534 2.795011 2.419287 1.388313 0.000000 31 C 3.727721 2.458381 1.432909 2.461152 3.730216 32 H 12.499314 13.745652 13.959940 12.946412 11.618905 33 H 9.583986 10.941222 11.505340 10.803607 9.427799 34 H 9.140337 10.419840 10.775218 9.911298 8.559019 35 H 11.475156 12.509072 12.400775 11.223561 10.064941 36 H 6.269835 7.340508 7.331130 6.231769 4.932849 37 H 2.894424 4.228979 5.277469 5.304448 4.312240 38 H 1.084757 2.132756 3.393319 3.877436 3.409677 39 H 2.151263 1.084452 2.158532 3.411101 3.879441 40 H 3.877379 3.410883 2.158332 1.084556 2.150548 41 H 3.397526 3.878473 3.405062 2.150354 1.083534 42 H 8.279011 9.433798 9.568996 8.565767 7.279609 43 H 7.706892 8.967986 9.359536 8.567865 7.240119 31 32 33 34 35 31 C 0.000000 32 H 15.318421 0.000000 33 H 12.929335 4.169898 0.000000 34 H 12.164139 4.975062 3.586463 0.000000 35 H 13.615105 5.652073 7.089080 4.277185 0.000000 36 H 8.649319 6.748887 5.451422 4.537688 5.904738 37 H 6.612753 10.734925 7.298988 7.169785 10.341549 38 H 4.589237 12.506044 9.310093 9.077606 11.770889 39 H 2.676482 14.634663 11.661057 11.251261 13.497386 40 H 2.680207 13.281829 11.432654 10.405328 11.318707 41 H 4.608648 10.865105 8.993684 7.973636 9.164840 42 H 10.895017 4.597298 3.851712 4.497012 6.119396 43 H 10.739767 5.169643 2.807028 4.442775 7.206681 36 37 38 39 40 36 H 0.000000 37 H 5.563936 0.000000 38 H 6.625462 2.232626 0.000000 39 H 8.342143 4.676826 2.457340 0.000000 40 H 6.552954 6.327967 4.961934 4.304826 0.000000 41 H 4.122058 4.791336 4.302237 4.962913 2.484516 42 H 2.721764 7.062220 8.431224 10.354577 8.919882 43 H 3.386171 6.035559 7.638543 9.775258 9.118979 41 42 43 41 H 0.000000 42 H 6.564381 0.000000 43 H 6.751784 1.787785 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): 0.3319746 0.0572773 0.0543290 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 2799.1029482346 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2799.0546201471 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27449.chk" B after Tr= -0.000054 0.000031 -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. SCF Done: E(RB3LYP) = -1754.77273048 A.U. after 5 cycles NFock= 5 Conv=0.87D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000208 0.000000041 0.000000284 2 9 -0.000000014 -0.000000437 -0.000000008 3 9 -0.000000213 0.000000137 0.000000023 4 8 0.000000232 0.000000032 0.000000043 5 1 0.000000182 -0.000000106 0.000000041 6 7 0.000000176 0.000000199 0.000000005 7 7 -0.000000068 0.000000237 0.000000016 8 7 -0.000000001 0.000000228 0.000000024 9 7 -0.000000056 0.000000024 0.000000182 10 7 -0.000000152 -0.000000030 -0.000000022 11 6 -0.000000033 0.000000125 -0.000000033 12 6 0.000000194 0.000000215 0.000000015 13 6 -0.000000015 0.000000190 -0.000000025 14 6 0.000000099 -0.000000008 -0.000000061 15 6 -0.000000039 -0.000000233 0.000000090 16 6 -0.000000020 -0.000000233 -0.000000006 17 6 -0.000000093 -0.000000332 -0.000000026 18 6 -0.000000293 -0.000000390 -0.000000113 19 6 -0.000000372 0.000000131 -0.000000132 20 6 -0.000000221 -0.000000168 -0.000000032 21 6 -0.000000019 0.000000023 -0.000000076 22 6 0.000000027 -0.000000141 0.000000093 23 6 0.000000265 0.000000133 0.000000027 24 6 0.000000112 -0.000000214 -0.000000055 25 6 0.000000060 -0.000000086 0.000000056 26 6 0.000000168 0.000000036 -0.000000073 27 6 0.000000133 -0.000000074 -0.000000059 28 6 -0.000000056 -0.000000052 0.000000026 29 6 -0.000000160 0.000000004 -0.000000064 30 6 -0.000000076 -0.000000111 -0.000000062 31 6 -0.000000133 -0.000000021 -0.000000008 32 1 -0.000000071 0.000000205 -0.000000030 33 1 0.000000278 0.000000186 0.000000066 34 1 0.000000138 -0.000000219 0.000000035 35 1 -0.000000332 -0.000000373 -0.000000071 36 1 -0.000000154 0.000000123 -0.000000025 37 1 0.000000406 0.000000214 -0.000000056 38 1 0.000000243 0.000000160 0.000000074 39 1 0.000000179 0.000000046 0.000000029 40 1 -0.000000292 -0.000000019 -0.000000051 41 1 -0.000000196 -0.000000018 -0.000000035 42 1 -0.000000102 0.000000288 -0.000000022 43 1 0.000000081 0.000000290 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000437 RMS 0.000000156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000052 Search for a local minimum. Step number 50 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 29 33 42 47 49 50 DE= 1.55D-11 DEPred=-1.63D-11 R=-9.50D-01 Trust test=-9.50D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 0 1 -1 -1 0 0 Eigenvalues --- 0.00167 0.00405 0.00544 0.00645 0.00705 Eigenvalues --- 0.01040 0.01300 0.01476 0.01502 0.01733 Eigenvalues --- 0.01778 0.01895 0.01983 0.01993 0.02009 Eigenvalues --- 0.02018 0.02029 0.02083 0.02094 0.02128 Eigenvalues --- 0.02131 0.02151 0.02162 0.02174 0.02193 Eigenvalues --- 0.02277 0.02324 0.02374 0.02431 0.02555 Eigenvalues --- 0.03024 0.03847 0.04398 0.05104 0.05334 Eigenvalues --- 0.05544 0.05751 0.07106 0.07170 0.07625 Eigenvalues --- 0.07840 0.08190 0.09448 0.12821 0.14401 Eigenvalues --- 0.14948 0.15345 0.15875 0.15920 0.15992 Eigenvalues --- 0.16001 0.16008 0.16038 0.16095 0.16376 Eigenvalues --- 0.17491 0.18051 0.19678 0.22019 0.22074 Eigenvalues --- 0.22964 0.23417 0.23777 0.23815 0.24018 Eigenvalues --- 0.24093 0.24592 0.24851 0.24896 0.24971 Eigenvalues --- 0.25115 0.25370 0.25849 0.26072 0.26401 Eigenvalues --- 0.26738 0.29310 0.30400 0.32079 0.33419 Eigenvalues --- 0.34487 0.34860 0.35099 0.35373 0.35386 Eigenvalues --- 0.35432 0.35480 0.35572 0.35719 0.35889 Eigenvalues --- 0.35897 0.36195 0.36608 0.38260 0.39279 Eigenvalues --- 0.40569 0.40640 0.40957 0.41596 0.42066 Eigenvalues --- 0.43856 0.44396 0.44764 0.44940 0.45036 Eigenvalues --- 0.45670 0.46243 0.46317 0.47130 0.47667 Eigenvalues --- 0.49596 0.51112 0.51674 0.52030 0.52870 Eigenvalues --- 0.53515 0.54301 0.55147 0.55767 0.57468 Eigenvalues --- 0.62187 0.67558 1.25790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.49461957D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67214274D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001151 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 3.39877 -0.00000 0.00000 -0.00000 -0.00000 3.39877 R2 3.23320 -0.00000 0.00000 -0.00000 -0.00000 3.23320 R3 2.54830 0.00000 0.00000 0.00000 0.00000 2.54830 R4 2.58685 0.00000 0.00000 0.00000 0.00000 2.58685 R5 1.83015 0.00000 0.00000 0.00000 0.00000 1.83015 R6 2.69173 -0.00000 0.00000 -0.00000 -0.00000 2.69173 R7 2.58199 -0.00000 0.00000 -0.00000 -0.00000 2.58199 R8 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R9 2.57691 -0.00000 0.00000 0.00000 0.00000 2.57691 R10 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R11 2.56284 0.00000 0.00000 -0.00000 -0.00000 2.56284 R12 2.72967 -0.00000 0.00000 -0.00000 -0.00000 2.72967 R13 2.53453 0.00000 0.00000 0.00000 0.00000 2.53453 R14 2.55201 -0.00000 0.00000 -0.00000 -0.00000 2.55201 R15 2.19831 0.00000 0.00000 0.00000 0.00000 2.19831 R16 2.04277 0.00000 0.00000 0.00000 0.00000 2.04277 R17 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 R18 2.94080 -0.00000 0.00000 -0.00000 -0.00000 2.94079 R19 2.05550 0.00000 0.00000 0.00000 0.00000 2.05551 R20 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R21 2.97514 0.00000 0.00000 0.00000 0.00000 2.97514 R22 2.79677 0.00000 0.00000 0.00000 0.00000 2.79677 R23 2.64553 0.00000 0.00000 0.00000 0.00000 2.64553 R24 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R25 2.62843 0.00000 0.00000 -0.00000 -0.00000 2.62843 R26 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R27 2.64993 0.00000 0.00000 0.00000 0.00000 2.64993 R28 2.59668 0.00000 0.00000 0.00000 0.00000 2.59668 R29 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 R30 2.57850 0.00000 0.00000 0.00000 0.00000 2.57850 R31 2.62168 0.00000 0.00000 0.00000 0.00000 2.62168 R32 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R33 2.64032 -0.00000 0.00000 -0.00000 -0.00000 2.64032 R34 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R35 2.78797 -0.00000 0.00000 -0.00000 -0.00000 2.78797 R36 2.65499 -0.00000 0.00000 -0.00000 -0.00000 2.65499 R37 2.65613 -0.00000 0.00000 -0.00000 -0.00000 2.65613 R38 2.62389 -0.00000 0.00000 -0.00000 -0.00000 2.62389 R39 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R40 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R41 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R42 2.65526 0.00000 0.00000 0.00000 0.00000 2.65526 R43 2.70781 0.00000 0.00000 0.00000 0.00000 2.70781 R44 2.62353 0.00000 0.00000 0.00000 0.00000 2.62353 R45 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R46 2.04758 0.00000 0.00000 -0.00000 -0.00000 2.04758 A1 1.54725 -0.00000 0.00000 -0.00000 -0.00000 1.54725 A2 1.89485 -0.00000 0.00000 0.00000 0.00000 1.89485 A3 1.78903 -0.00000 0.00000 0.00000 0.00000 1.78903 A4 1.78196 -0.00000 0.00000 -0.00000 -0.00000 1.78196 A5 1.91252 -0.00000 0.00000 0.00000 0.00000 1.91252 A6 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A7 2.25873 -0.00000 0.00000 0.00000 0.00000 2.25873 A8 1.96730 -0.00000 0.00000 -0.00000 -0.00000 1.96730 A9 2.01431 0.00000 0.00000 0.00000 0.00000 2.01431 A10 2.14840 0.00000 0.00000 0.00000 0.00000 2.14840 A11 2.12046 -0.00000 0.00000 -0.00000 -0.00000 2.12046 A12 1.92682 0.00000 0.00000 -0.00000 -0.00000 1.92682 A13 2.21897 -0.00000 0.00000 -0.00000 -0.00000 2.21897 A14 2.13736 -0.00000 0.00000 0.00000 0.00000 2.13736 A15 1.95024 -0.00000 0.00000 -0.00000 -0.00000 1.95024 A16 1.87752 0.00000 0.00000 0.00000 0.00000 1.87752 A17 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A18 1.91538 0.00000 0.00000 0.00000 0.00000 1.91538 A19 1.88142 -0.00000 0.00000 -0.00000 -0.00000 1.88142 A20 1.92189 -0.00000 0.00000 0.00000 0.00000 1.92189 A21 1.82577 -0.00000 0.00000 0.00000 0.00000 1.82577 A22 1.94329 -0.00000 0.00000 0.00000 0.00000 1.94329 A23 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A24 1.90527 0.00000 0.00000 0.00000 0.00000 1.90527 A25 1.95387 0.00000 0.00000 0.00000 0.00000 1.95387 A26 1.88170 -0.00000 0.00000 -0.00000 -0.00000 1.88170 A27 2.09506 -0.00000 0.00000 -0.00000 -0.00000 2.09506 A28 2.11034 0.00000 0.00000 0.00000 0.00000 2.11034 A29 2.07324 -0.00000 0.00000 -0.00000 -0.00000 2.07324 A30 2.08403 0.00000 0.00000 0.00000 0.00000 2.08403 A31 2.12834 -0.00000 0.00000 0.00000 0.00000 2.12835 A32 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A33 2.07007 -0.00000 0.00000 -0.00000 -0.00000 2.07007 A34 2.08856 -0.00000 0.00000 0.00000 0.00000 2.08856 A35 2.12291 0.00000 0.00000 0.00000 0.00000 2.12291 A36 2.03941 0.00000 0.00000 0.00000 0.00000 2.03941 A37 2.08074 -0.00000 0.00000 -0.00000 -0.00000 2.08074 A38 2.16094 -0.00000 0.00000 -0.00000 -0.00000 2.16094 A39 2.14960 -0.00000 0.00000 -0.00000 -0.00000 2.14960 A40 2.07036 0.00000 0.00000 -0.00000 -0.00000 2.07036 A41 2.11819 -0.00000 0.00000 -0.00000 -0.00000 2.11819 A42 2.09308 0.00000 0.00000 0.00000 0.00000 2.09308 A43 2.23586 0.00000 0.00000 0.00000 0.00000 2.23586 A44 2.04121 -0.00000 0.00000 -0.00000 -0.00000 2.04121 A45 2.00611 -0.00000 0.00000 -0.00000 -0.00000 2.00611 A46 1.95891 -0.00000 0.00000 -0.00000 -0.00000 1.95891 A47 2.19214 0.00000 0.00000 0.00000 0.00000 2.19214 A48 2.13110 0.00000 0.00000 0.00000 0.00000 2.13110 A49 1.94900 0.00000 0.00000 0.00000 0.00000 1.94900 A50 2.10395 -0.00000 0.00000 -0.00000 -0.00000 2.10395 A51 2.23013 -0.00000 0.00000 0.00000 0.00000 2.23013 A52 2.00223 0.00000 0.00000 -0.00000 -0.00000 2.00223 A53 2.09056 -0.00000 0.00000 -0.00000 -0.00000 2.09056 A54 2.19030 -0.00000 0.00000 0.00000 0.00000 2.19030 A55 2.12524 -0.00000 0.00000 0.00000 0.00000 2.12524 A56 2.08393 0.00000 0.00000 -0.00000 -0.00000 2.08393 A57 2.07401 0.00000 0.00000 -0.00000 -0.00000 2.07401 A58 2.10917 0.00000 0.00000 0.00000 0.00000 2.10917 A59 2.10324 -0.00000 0.00000 0.00000 0.00000 2.10324 A60 2.07072 -0.00000 0.00000 -0.00000 -0.00000 2.07072 A61 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A62 2.10138 0.00000 0.00000 0.00000 0.00000 2.10138 A63 2.08905 -0.00000 0.00000 -0.00000 -0.00000 2.08905 A64 2.08870 -0.00000 0.00000 -0.00000 -0.00000 2.08870 A65 2.09540 0.00000 0.00000 0.00000 0.00000 2.09540 A66 2.09908 0.00000 0.00000 0.00000 0.00000 2.09908 A67 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A68 2.08831 0.00000 0.00000 0.00000 0.00000 2.08831 A69 2.10034 0.00000 0.00000 0.00000 0.00000 2.10034 A70 2.10719 -0.00000 0.00000 0.00000 0.00000 2.10719 A71 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A72 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A73 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 A74 3.14108 0.00000 0.00000 0.00000 0.00000 3.14108 D1 -0.00486 0.00000 0.00000 -0.00000 -0.00000 -0.00486 D2 3.08840 0.00000 0.00000 0.00000 0.00000 3.08840 D3 -0.00283 -0.00000 0.00000 0.00000 0.00000 -0.00283 D4 3.12390 0.00000 0.00000 0.00000 0.00000 3.12390 D5 -2.94009 0.00000 0.00000 0.00000 0.00000 -2.94009 D6 -0.88446 0.00000 0.00000 0.00000 0.00000 -0.88446 D7 1.22355 -0.00000 0.00000 0.00000 0.00000 1.22355 D8 0.00322 0.00000 0.00000 0.00000 0.00000 0.00322 D9 3.13833 0.00000 0.00000 -0.00000 -0.00000 3.13833 D10 -0.01178 -0.00000 0.00000 0.00000 0.00000 -0.01178 D11 3.12098 -0.00000 0.00000 -0.00000 -0.00000 3.12098 D12 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D13 -3.03791 0.00000 0.00000 -0.00000 -0.00000 -3.03791 D14 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D15 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D16 0.01670 -0.00000 0.00000 -0.00000 -0.00000 0.01670 D17 -3.11655 -0.00000 0.00000 -0.00000 -0.00000 -3.11655 D18 3.02776 0.00000 0.00000 0.00000 0.00000 3.02776 D19 -0.10549 0.00000 0.00000 0.00000 0.00000 -0.10549 D20 1.75555 0.00000 0.00000 0.00000 0.00000 1.75555 D21 -0.34784 -0.00000 0.00000 0.00000 0.00000 -0.34784 D22 -2.44007 -0.00000 0.00000 0.00000 0.00000 -2.44007 D23 -1.24308 -0.00000 0.00000 -0.00000 -0.00000 -1.24308 D24 2.93671 -0.00000 0.00000 -0.00000 -0.00000 2.93671 D25 0.84448 -0.00000 0.00000 -0.00000 -0.00000 0.84448 D26 0.01152 -0.00000 0.00000 -0.00000 -0.00000 0.01152 D27 -3.08368 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-0.00000 0.00000 -0.00000 -0.00000 0.16315 D46 -2.98267 -0.00000 0.00000 -0.00000 -0.00000 -2.98267 D47 -1.88086 -0.00000 0.00000 -0.00000 -0.00000 -1.88086 D48 1.25651 -0.00000 0.00000 -0.00000 -0.00000 1.25650 D49 2.30651 -0.00000 0.00000 -0.00000 -0.00000 2.30650 D50 -0.83931 -0.00000 0.00000 -0.00000 -0.00000 -0.83931 D51 -3.06447 -0.00000 0.00000 -0.00000 -0.00000 -3.06447 D52 -0.00301 -0.00000 0.00000 -0.00000 -0.00000 -0.00301 D53 -0.02415 -0.00000 0.00000 -0.00000 -0.00000 -0.02415 D54 3.03731 0.00000 0.00000 -0.00000 -0.00000 3.03731 D55 0.02752 0.00000 0.00000 0.00000 0.00000 0.02752 D56 3.11005 0.00000 0.00000 0.00000 0.00000 3.11005 D57 -3.01188 0.00000 0.00000 0.00000 0.00000 -3.01188 D58 0.07065 0.00000 0.00000 0.00000 0.00000 0.07065 D59 -3.13483 -0.00000 0.00000 -0.00000 -0.00000 -3.13483 D60 -0.05509 -0.00000 0.00000 -0.00000 -0.00000 -0.05509 D61 0.08413 -0.00000 0.00000 0.00000 0.00000 0.08413 D62 -3.11932 -0.00000 0.00000 -0.00000 -0.00000 -3.11932 D63 -3.11872 0.00000 0.00000 0.00000 0.00000 -3.11872 D64 0.08969 0.00000 0.00000 0.00000 0.00000 0.08969 D65 0.08537 0.00000 0.00000 0.00000 0.00000 0.08538 D66 -2.98940 0.00000 0.00000 0.00000 0.00000 -2.98940 D67 -0.03793 0.00000 0.00000 -0.00000 -0.00000 -0.03793 D68 3.03346 0.00000 0.00000 -0.00000 -0.00000 3.03346 D69 3.04134 -0.00000 0.00000 -0.00000 -0.00000 3.04134 D70 -0.03953 -0.00000 0.00000 -0.00000 -0.00000 -0.03953 D71 0.06263 -0.00000 0.00000 0.00000 0.00000 0.06263 D72 -3.13178 -0.00000 0.00000 0.00000 0.00000 -3.13178 D73 -3.07481 -0.00000 0.00000 -0.00000 -0.00000 -3.07481 D74 0.01397 -0.00000 0.00000 0.00000 0.00000 0.01397 D75 0.01017 0.00000 0.00000 -0.00000 -0.00000 0.01017 D76 3.13749 0.00000 0.00000 0.00000 0.00000 3.13749 D77 -3.11523 -0.00000 0.00000 -0.00000 -0.00000 -3.11523 D78 0.01209 -0.00000 0.00000 -0.00000 -0.00000 0.01209 D79 -3.02434 -0.00000 0.00000 -0.00002 -0.00002 -3.02436 D80 0.11629 -0.00000 0.00000 -0.00002 -0.00002 0.11627 D81 0.13220 -0.00000 0.00000 -0.00002 -0.00002 0.13218 D82 -3.01036 -0.00000 0.00000 -0.00002 -0.00002 -3.01038 D83 -3.13671 0.00000 0.00000 -0.00000 -0.00000 -3.13671 D84 0.01639 -0.00000 0.00000 -0.00000 -0.00000 0.01639 D85 0.00584 0.00000 0.00000 -0.00000 -0.00000 0.00584 D86 -3.12425 -0.00000 0.00000 -0.00000 -0.00000 -3.12425 D87 3.13705 0.00000 0.00000 0.00000 0.00000 3.13705 D88 -0.00391 -0.00000 0.00000 0.00000 0.00000 -0.00391 D89 -0.00548 0.00000 0.00000 0.00000 0.00000 -0.00548 D90 3.13675 -0.00000 0.00000 0.00000 0.00000 3.13675 D91 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D92 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D93 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D94 -0.00935 0.00000 0.00000 0.00000 0.00000 -0.00935 D95 -0.00224 0.00000 0.00000 0.00000 0.00000 -0.00224 D96 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D97 3.13542 0.00000 0.00000 0.00000 0.00000 3.13542 D98 -0.00414 0.00000 0.00000 0.00000 0.00000 -0.00414 D99 0.00260 0.00000 0.00000 -0.00000 -0.00000 0.00260 D100 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D101 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D102 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D103 0.00131 -0.00000 0.00000 -0.00000 -0.00000 0.00131 D104 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D105 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D106 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00156 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.448453D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.208051 5.309852 7.774258 2 9 0 -0.100080 7.436035 1.226489 3 9 0 2.961875 10.161402 4.845382 4 8 0 2.660670 5.909026 5.050527 5 1 0 1.706645 5.742394 5.046679 6 7 0 4.935982 6.140567 1.563495 7 7 0 4.867224 8.182333 2.562312 8 7 0 4.705169 7.188495 3.481842 9 7 0 1.855294 7.698319 8.789253 10 7 0 -0.101730 9.184265 16.008916 11 6 0 5.005099 7.499263 1.436905 12 6 0 4.737767 5.983901 2.859623 13 6 0 4.390208 7.502696 4.856106 14 6 0 2.875433 7.313027 5.158177 15 6 0 2.032338 8.105173 4.090306 16 6 0 1.286023 7.410452 3.131007 17 6 0 0.620518 8.120952 2.137575 18 6 0 0.623472 9.522932 2.108541 19 6 0 1.399190 10.161453 3.045937 20 6 0 2.110461 9.498372 4.003139 21 6 0 2.509540 7.828008 6.496563 22 6 0 2.180746 7.102601 7.632509 23 6 0 1.777698 5.474001 9.422028 24 6 0 1.639463 6.815316 9.787994 25 6 0 1.272057 7.303366 11.130910 26 6 0 1.173661 6.436038 12.231806 27 6 0 0.820700 6.915167 13.486316 28 6 0 0.559475 8.283927 13.665316 29 6 0 0.660228 9.160175 12.571533 30 6 0 1.013395 8.671801 11.320862 31 6 0 0.194723 8.781864 14.958468 32 1 0 5.166953 7.996429 0.490778 33 1 0 4.606445 5.053357 3.391159 34 1 0 1.267930 6.329255 3.092587 35 1 0 -0.022836 10.040725 1.403439 36 1 0 2.495687 8.903835 6.621719 37 1 0 1.632246 4.600541 10.041296 38 1 0 1.383077 5.377636 12.119429 39 1 0 0.748651 6.239499 14.331490 40 1 0 0.460037 10.217001 12.710470 41 1 0 1.093568 9.341875 10.473148 42 1 0 4.672462 8.538820 5.029108 43 1 0 4.949489 6.843850 5.525604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.260951 0.000000 3 F 5.717001 5.468051 0.000000 4 O 2.825347 4.957496 4.267963 0.000000 5 H 2.806811 4.552640 4.598234 0.968476 0.000000 6 N 6.834126 5.210925 5.552927 4.170137 4.766522 7 N 6.518185 5.197643 3.572041 4.028401 4.702621 8 N 5.309400 5.313973 3.706277 2.877114 3.678460 9 N 2.619051 7.815861 4.779688 4.222354 4.225471 10 N 9.389130 14.885445 11.617443 11.766238 11.631309 11 C 7.264918 5.109905 4.783248 4.591673 5.195850 12 C 5.568433 5.308539 4.954649 3.019933 3.745563 13 C 4.252762 5.774189 3.018106 2.359848 3.215042 14 C 3.361843 4.932239 2.866802 1.424405 1.960966 15 C 4.627764 3.632685 2.379549 2.477879 2.569718 16 C 5.179038 2.355658 3.649012 2.797944 2.574712 17 C 6.495748 1.348500 4.120389 4.188093 3.911534 18 C 7.236110 2.378378 3.655964 5.085840 4.909011 19 C 6.822706 3.603624 2.383272 4.867530 4.860615 20 C 5.636893 4.104816 1.368900 3.779306 3.919109 21 C 2.839808 5.893847 2.894086 2.407561 2.663942 22 C 1.798552 6.808116 4.211235 2.884715 2.959975 23 C 1.710934 8.633800 6.657304 4.480950 4.384149 24 C 2.577760 8.758463 6.113466 4.930296 4.861660 25 C 4.014635 9.999896 7.108566 6.390891 6.296298 26 C 4.712536 11.123822 8.463765 7.352531 7.238181 27 C 6.093388 12.305385 9.475675 8.692545 8.566666 28 C 6.802020 12.485125 9.332077 9.179856 9.058492 29 C 6.343075 11.500468 8.123635 8.434292 8.330645 30 C 5.030736 10.230510 6.924401 7.047237 6.958980 31 C 8.229291 13.800921 10.575196 10.606667 10.477015 32 H 8.307941 5.347612 5.339668 5.606248 6.149036 33 H 5.002963 5.702133 5.559811 2.696611 3.409451 34 H 4.882730 2.564904 4.541705 2.439231 2.086949 35 H 8.242897 2.611837 4.557415 6.129714 5.894061 36 H 3.785207 6.164491 2.225799 3.385962 3.619122 37 H 2.444205 9.420287 7.725841 5.260948 5.124018 38 H 4.423312 11.184494 8.848095 7.203055 7.089537 39 H 6.781695 13.186853 10.500758 9.481630 9.347330 40 H 7.176479 11.829173 8.253599 9.059589 8.961575 41 H 4.978281 9.516183 5.986146 6.606442 6.540542 42 H 4.902592 6.201065 2.364875 3.311129 4.076319 43 H 3.863299 6.658169 3.926762 2.517595 3.458123 6 7 8 9 10 6 N 0.000000 7 N 2.274021 0.000000 8 N 2.198064 1.363640 0.000000 9 N 8.008047 6.934032 6.045686 0.000000 10 N 15.598488 14.370301 13.565285 7.626370 0.000000 11 C 1.366329 1.323682 2.090048 8.001120 15.532625 12 C 1.320523 2.222219 1.356195 6.812371 14.372438 13 C 3.604796 2.439455 1.444480 4.683343 12.140443 14 C 4.306072 3.385475 2.484660 3.791286 11.406296 15 C 4.321528 3.221382 2.890424 4.719850 12.156149 16 C 4.170360 3.707319 3.444257 5.694092 13.073363 17 C 4.782753 4.268335 4.400102 6.778504 13.930772 18 C 5.507741 4.473538 4.898551 7.034097 13.923400 19 C 5.556443 4.022197 4.467437 6.265839 13.086118 20 C 5.020984 3.377526 3.512803 5.119784 12.211927 21 C 5.750673 4.600277 3.783953 2.387737 9.957060 22 C 6.734224 5.838654 4.858819 1.341215 8.927890 23 C 8.495623 7.995995 6.840715 2.313875 7.790084 24 C 8.886209 8.031043 7.021777 1.350466 6.880665 25 C 10.310765 9.333739 8.384968 2.445303 5.405554 26 C 11.316149 10.497194 9.465707 3.729497 4.842101 27 C 12.636819 11.718103 10.735608 4.872998 3.516134 28 C 13.046144 11.909816 11.049429 5.079180 2.596202 29 C 12.189217 10.901353 10.142561 4.227393 3.520904 30 C 10.816656 9.581429 8.790883 2.839983 4.846027 31 C 14.452726 13.261086 12.433659 6.480029 1.163294 32 H 2.155990 2.101345 3.132486 8.939835 16.431147 33 H 2.151970 3.247381 2.139342 6.610906 14.086842 34 H 3.978484 4.082892 3.564326 5.888237 13.298820 35 H 6.310843 5.358106 5.899916 7.972734 14.630780 36 H 6.259099 4.756421 4.205119 2.561557 9.743957 37 H 9.228189 8.901097 7.691996 3.348671 7.722027 38 H 11.163913 10.551971 9.429921 4.086396 5.641205 39 H 13.437456 12.619461 11.587471 5.836883 3.494074 40 H 12.684890 11.249368 10.600026 4.864816 3.501696 41 H 10.217359 8.841173 8.158373 2.473257 5.665537 42 H 4.222740 2.500019 2.053893 4.773005 11.990234 43 H 4.024065 3.252600 2.086968 4.577725 11.869801 11 12 13 14 15 11 C 0.000000 12 C 2.095689 0.000000 13 C 3.474052 2.532485 0.000000 14 C 4.291622 3.243179 1.556202 0.000000 15 C 4.030505 3.651537 2.551270 1.574374 0.000000 16 C 4.087713 3.744761 3.552526 2.577816 1.399956 17 C 4.483524 4.694687 4.688626 3.855052 2.409698 18 C 4.872883 5.478712 5.081217 4.388085 2.814665 19 C 4.762229 5.350958 4.392254 3.841144 2.391625 20 C 4.354414 4.534520 3.147621 2.587475 1.398107 21 C 5.651196 4.646833 2.516712 1.479987 2.468727 22 C 6.820544 5.529040 3.570744 2.578602 3.684342 23 C 8.847598 7.217144 5.638125 4.771527 5.951064 24 C 9.029727 7.634989 5.688814 4.817732 5.855060 25 C 10.389788 9.064564 7.009690 6.184210 7.126782 26 C 11.503923 10.037186 8.116951 7.328122 8.355080 27 C 12.768659 11.363858 9.357729 8.587090 9.548255 28 C 13.035079 11.811487 9.637790 8.870046 9.689277 29 C 12.067165 11.001648 8.728563 7.954681 8.656035 30 C 10.723859 9.627478 7.386660 6.579677 7.323951 31 C 14.408936 13.223082 11.013450 10.265934 11.043174 32 H 1.080985 3.137817 4.461300 5.244303 4.774332 33 H 3.156024 1.079670 2.862183 3.350352 4.053198 34 H 4.251663 3.494755 3.773007 2.796164 2.175694 35 H 5.633852 6.421966 6.151216 5.471596 3.897353 36 H 5.928935 5.263678 2.944450 2.194728 2.694551 37 H 9.685777 7.945714 6.550959 5.722583 6.917861 38 H 11.477659 9.867396 8.143376 7.377798 8.504576 39 H 13.637253 12.148338 10.229345 9.477623 10.488586 40 H 12.455398 11.543712 9.192645 8.444190 9.013277 41 H 10.017433 9.084158 6.767685 5.961559 6.568972 42 H 3.754363 3.352393 1.087726 2.179114 2.835428 43 H 4.141270 2.809234 1.093206 2.157970 3.487232 16 17 18 19 20 16 C 0.000000 17 C 1.390905 0.000000 18 C 2.438644 1.402283 0.000000 19 C 2.754642 2.365395 1.374103 0.000000 20 C 2.408261 2.756364 2.408577 1.364485 0.000000 21 C 3.605317 4.759726 5.068013 4.310993 3.027630 22 C 4.599872 5.802211 6.228750 5.568128 4.349366 23 C 6.600646 7.836369 8.438790 7.922753 6.758007 24 C 6.692875 7.827633 8.205938 7.530584 6.394151 25 C 8.000632 9.053896 9.313983 8.576224 7.505071 26 C 9.153505 10.248825 10.597742 9.915129 8.829861 27 C 10.377584 11.414373 11.674464 10.948723 9.912975 28 C 10.595399 11.529055 11.623179 10.816720 9.860938 29 C 9.621678 10.485660 10.469344 9.606540 8.696835 30 C 8.290902 9.208179 9.259770 8.416786 7.445526 31 C 11.956611 12.844976 12.878418 12.052486 11.144626 32 H 4.730307 4.837098 5.058714 5.041052 4.892305 33 H 4.080291 5.183553 6.122604 6.041383 5.134453 34 H 1.082030 2.131049 3.403416 3.834729 3.403272 35 H 3.408217 2.153692 1.087655 2.175898 3.406397 36 H 3.984790 4.923079 4.925165 3.945900 2.712717 37 H 7.467768 8.711240 9.390217 8.939414 7.789531 38 H 9.215937 10.380014 10.861785 10.257360 9.131469 39 H 11.274339 12.338876 12.656899 11.965309 10.915568 40 H 10.016241 10.779855 10.625881 9.710216 8.891453 41 H 7.594371 8.437785 8.379763 7.478541 6.551304 42 H 4.042767 4.995380 5.088468 4.156948 2.921849 43 H 4.413175 5.643555 6.129292 5.455260 4.174262 21 22 23 24 25 21 C 0.000000 22 C 1.387334 0.000000 23 C 3.825610 2.452991 0.000000 24 C 3.551914 2.240900 1.397199 0.000000 25 C 4.825328 3.620060 2.553924 1.475332 0.000000 26 C 6.051047 4.755214 3.030714 2.516554 1.404960 27 C 7.248593 6.012646 4.417153 3.789186 2.429477 28 C 7.443227 6.357579 5.233091 4.284485 2.809356 29 C 6.488443 5.562333 4.975540 3.769000 2.428471 30 C 5.120967 4.174811 3.796796 2.487606 1.405561 31 C 8.824515 7.773924 6.640778 5.717376 4.242264 32 H 6.569601 7.792348 9.880128 10.013812 11.351782 33 H 4.662535 5.298346 6.674589 7.268217 8.722639 34 H 3.921085 4.694911 6.407273 6.723300 8.097132 35 H 6.103192 7.231159 9.401844 9.136042 10.187913 36 H 1.083171 2.089337 4.485644 3.888486 4.938783 37 H 4.873533 3.516165 1.080547 2.229225 2.936369 38 H 6.236174 4.872805 2.727817 2.751045 2.167471 39 H 8.185974 6.904505 5.074223 4.665669 3.413133 40 H 6.965658 6.200485 5.919977 4.637173 3.412280 41 H 4.484417 3.776974 4.066120 2.674123 2.149424 42 H 2.708673 3.879313 6.088557 5.900555 7.093736 43 H 2.804403 3.488830 5.207577 5.396763 6.719681 26 27 28 29 30 26 C 0.000000 27 C 1.388503 0.000000 28 C 2.418030 1.404914 0.000000 29 C 2.792840 2.429535 1.405106 0.000000 30 C 2.419534 2.795011 2.419287 1.388313 0.000000 31 C 3.727721 2.458381 1.432909 2.461152 3.730216 32 H 12.499318 13.745656 13.959941 12.946410 11.618903 33 H 9.583990 10.941224 11.505340 10.803604 9.427796 34 H 9.140329 10.419832 10.775214 9.911298 8.559020 35 H 11.475143 12.509060 12.400768 11.223559 10.064940 36 H 6.269837 7.340509 7.331129 6.231766 4.932847 37 H 2.894423 4.228979 5.277470 5.304450 4.312242 38 H 1.084757 2.132756 3.393319 3.877436 3.409677 39 H 2.151263 1.084452 2.158532 3.411101 3.879441 40 H 3.877379 3.410884 2.158332 1.084556 2.150548 41 H 3.397526 3.878472 3.405062 2.150354 1.083534 42 H 8.279020 9.433806 9.568998 8.565763 7.279604 43 H 7.706902 8.967994 9.359537 8.567861 7.240114 31 32 33 34 35 31 C 0.000000 32 H 15.318422 0.000000 33 H 12.929335 4.169898 0.000000 34 H 12.164136 4.975064 3.586467 0.000000 35 H 13.615097 5.652080 7.089084 4.277185 0.000000 36 H 8.649318 6.748888 5.451421 4.537689 5.904737 37 H 6.612754 10.734925 7.298988 7.169780 10.341542 38 H 4.589237 12.506052 9.310100 9.077594 11.770872 39 H 2.676482 14.634668 11.661061 11.251251 13.497371 40 H 2.680207 13.281825 11.432650 10.405332 11.318709 41 H 4.608648 10.865100 8.993678 7.973641 9.164844 42 H 10.895018 4.597298 3.851712 4.497013 6.119397 43 H 10.739768 5.169643 2.807027 4.442776 7.206682 36 37 38 39 40 36 H 0.000000 37 H 5.563936 0.000000 38 H 6.625466 2.232622 0.000000 39 H 8.342145 4.676825 2.457340 0.000000 40 H 6.552951 6.327969 4.961934 4.304826 0.000000 41 H 4.122053 4.791338 4.302237 4.962913 2.484516 42 H 2.721764 7.062223 8.431239 10.354588 8.919873 43 H 3.386170 6.035562 7.638560 9.775270 9.118970 41 42 43 41 H 0.000000 42 H 6.564370 0.000000 43 H 6.751773 1.787785 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): 0.3319743 0.0572773 0.0543290 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 2799.1029306920 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2799.0546026215 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27449.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. SCF Done: E(RB3LYP) = -1754.77273048 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000308 0.000000024 -0.000000046 2 9 0.000000022 -0.000000389 0.000000048 3 9 -0.000000339 0.000000008 -0.000000089 4 8 0.000000167 0.000000020 0.000000033 5 1 0.000000267 -0.000000071 0.000000050 6 7 0.000000159 0.000000176 0.000000025 7 7 -0.000000109 0.000000220 -0.000000042 8 7 0.000000118 0.000000214 -0.000000045 9 7 0.000000034 -0.000000025 -0.000000131 10 7 -0.000000144 -0.000000043 -0.000000064 11 6 0.000000004 0.000000212 -0.000000015 12 6 0.000000148 0.000000174 0.000000028 13 6 0.000000019 0.000000219 0.000000011 14 6 -0.000000038 -0.000000042 0.000000130 15 6 -0.000000056 -0.000000004 -0.000000010 16 6 -0.000000046 -0.000000241 -0.000000052 17 6 -0.000000108 -0.000000256 -0.000000047 18 6 -0.000000243 -0.000000350 -0.000000043 19 6 -0.000000321 -0.000000248 -0.000000050 20 6 -0.000000213 -0.000000019 -0.000000037 21 6 -0.000000085 0.000000020 0.000000094 22 6 0.000000064 0.000000125 -0.000000003 23 6 0.000000253 -0.000000007 0.000000060 24 6 0.000000100 0.000000126 0.000000052 25 6 0.000000047 0.000000041 -0.000000035 26 6 0.000000154 0.000000007 0.000000088 27 6 0.000000077 0.000000069 0.000000083 28 6 -0.000000047 -0.000000013 -0.000000050 29 6 -0.000000169 -0.000000058 -0.000000013 30 6 -0.000000139 0.000000030 0.000000002 31 6 -0.000000125 -0.000000032 -0.000000008 32 1 -0.000000072 0.000000191 -0.000000016 33 1 0.000000286 0.000000224 0.000000056 34 1 0.000000148 -0.000000213 0.000000040 35 1 -0.000000289 -0.000000406 -0.000000043 36 1 -0.000000149 -0.000000005 -0.000000058 37 1 0.000000347 -0.000000080 0.000000154 38 1 0.000000304 -0.000000024 0.000000044 39 1 0.000000196 0.000000019 0.000000036 40 1 -0.000000291 -0.000000081 -0.000000067 41 1 -0.000000197 -0.000000048 -0.000000040 42 1 -0.000000125 0.000000233 -0.000000036 43 1 0.000000084 0.000000303 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000406 RMS 0.000000147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000027 Search for a local minimum. Step number 51 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 47 49 50 51 DE= -1.41D-11 DEPred=-2.45D-12 R= 5.76D+00 Trust test= 5.76D+00 RLast= 3.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 0 1 -1 -1 0 0 Eigenvalues --- 0.00183 0.00467 0.00577 0.00605 0.00729 Eigenvalues --- 0.01049 0.01296 0.01481 0.01508 0.01734 Eigenvalues --- 0.01779 0.01888 0.01968 0.01988 0.02006 Eigenvalues --- 0.02013 0.02026 0.02083 0.02093 0.02130 Eigenvalues --- 0.02137 0.02154 0.02162 0.02172 0.02195 Eigenvalues --- 0.02279 0.02327 0.02370 0.02419 0.02556 Eigenvalues --- 0.03158 0.03791 0.04410 0.05121 0.05454 Eigenvalues --- 0.05545 0.05746 0.07156 0.07240 0.07622 Eigenvalues --- 0.07829 0.08385 0.09420 0.12830 0.14864 Eigenvalues --- 0.15032 0.15480 0.15867 0.15920 0.15992 Eigenvalues --- 0.16002 0.16009 0.16042 0.16117 0.16383 Eigenvalues --- 0.17729 0.18087 0.19795 0.21844 0.22043 Eigenvalues --- 0.22967 0.23432 0.23788 0.23862 0.24018 Eigenvalues --- 0.24106 0.24651 0.24830 0.24903 0.24987 Eigenvalues --- 0.25097 0.25362 0.25851 0.26147 0.26399 Eigenvalues --- 0.26856 0.29583 0.30794 0.32142 0.33687 Eigenvalues --- 0.34523 0.35012 0.35073 0.35373 0.35423 Eigenvalues --- 0.35426 0.35486 0.35578 0.35692 0.35885 Eigenvalues --- 0.36078 0.36150 0.37185 0.38858 0.39569 Eigenvalues --- 0.40569 0.40730 0.41108 0.41696 0.42132 Eigenvalues --- 0.43856 0.44451 0.44774 0.44905 0.44945 Eigenvalues --- 0.45771 0.46235 0.46470 0.46999 0.47744 Eigenvalues --- 0.49472 0.51013 0.51772 0.52053 0.52668 Eigenvalues --- 0.53219 0.54256 0.54936 0.56057 0.57154 Eigenvalues --- 0.62084 0.66093 1.25837 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-5.12037594D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83179611D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000523 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 3.39877 0.00000 0.00000 0.00000 0.00000 3.39877 R2 3.23320 0.00000 0.00000 0.00000 0.00000 3.23320 R3 2.54830 -0.00000 0.00000 -0.00000 -0.00000 2.54830 R4 2.58685 -0.00000 0.00000 0.00000 0.00000 2.58685 R5 1.83015 -0.00000 0.00000 -0.00000 -0.00000 1.83015 R6 2.69173 -0.00000 0.00000 -0.00000 -0.00000 2.69173 R7 2.58199 0.00000 0.00000 0.00000 0.00000 2.58199 R8 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R9 2.57691 0.00000 0.00000 0.00000 0.00000 2.57691 R10 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R11 2.56284 0.00000 0.00000 0.00000 0.00000 2.56284 R12 2.72967 0.00000 0.00000 0.00000 0.00000 2.72967 R13 2.53453 -0.00000 0.00000 -0.00000 -0.00000 2.53453 R14 2.55201 0.00000 0.00000 0.00000 0.00000 2.55201 R15 2.19831 -0.00000 0.00000 -0.00000 -0.00000 2.19831 R16 2.04277 -0.00000 0.00000 -0.00000 -0.00000 2.04277 R17 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 R18 2.94079 0.00000 0.00000 0.00000 0.00000 2.94079 R19 2.05551 -0.00000 0.00000 -0.00000 -0.00000 2.05551 R20 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R21 2.97514 0.00000 0.00000 0.00000 0.00000 2.97514 R22 2.79677 -0.00000 0.00000 -0.00000 -0.00000 2.79677 R23 2.64553 0.00000 0.00000 0.00000 0.00000 2.64553 R24 2.64204 -0.00000 0.00000 0.00000 0.00000 2.64204 R25 2.62843 0.00000 0.00000 0.00000 0.00000 2.62843 R26 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R27 2.64993 -0.00000 0.00000 -0.00000 -0.00000 2.64993 R28 2.59668 -0.00000 0.00000 -0.00000 -0.00000 2.59668 R29 2.05537 -0.00000 0.00000 -0.00000 -0.00000 2.05537 R30 2.57850 -0.00000 0.00000 -0.00000 -0.00000 2.57850 R31 2.62168 -0.00000 0.00000 -0.00000 -0.00000 2.62168 R32 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R33 2.64032 0.00000 0.00000 0.00000 0.00000 2.64032 R34 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R35 2.78797 0.00000 0.00000 0.00000 0.00000 2.78797 R36 2.65499 0.00000 0.00000 0.00000 0.00000 2.65499 R37 2.65613 0.00000 0.00000 0.00000 0.00000 2.65613 R38 2.62389 0.00000 0.00000 0.00000 0.00000 2.62389 R39 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R40 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R41 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R42 2.65526 -0.00000 0.00000 -0.00000 -0.00000 2.65526 R43 2.70781 -0.00000 0.00000 -0.00000 -0.00000 2.70781 R44 2.62353 -0.00000 0.00000 -0.00000 -0.00000 2.62353 R45 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R46 2.04758 -0.00000 0.00000 0.00000 0.00000 2.04758 A1 1.54725 0.00000 0.00000 -0.00000 -0.00000 1.54725 A2 1.89485 -0.00000 0.00000 -0.00000 -0.00000 1.89485 A3 1.78903 -0.00000 0.00000 -0.00000 -0.00000 1.78903 A4 1.78196 -0.00000 0.00000 0.00000 0.00000 1.78196 A5 1.91252 -0.00000 0.00000 -0.00000 -0.00000 1.91252 A6 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A7 2.25873 -0.00000 0.00000 -0.00000 -0.00000 2.25873 A8 1.96730 0.00000 0.00000 -0.00000 -0.00000 1.96730 A9 2.01431 0.00000 0.00000 0.00000 0.00000 2.01431 A10 2.14840 0.00000 0.00000 0.00000 0.00000 2.14840 A11 2.12046 -0.00000 0.00000 -0.00000 -0.00000 2.12046 A12 1.92682 0.00000 0.00000 0.00000 0.00000 1.92682 A13 2.21897 0.00000 0.00000 0.00000 0.00000 2.21897 A14 2.13736 -0.00000 0.00000 -0.00000 -0.00000 2.13736 A15 1.95024 0.00000 0.00000 0.00000 0.00000 1.95024 A16 1.87752 -0.00000 0.00000 -0.00000 -0.00000 1.87752 A17 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A18 1.91538 -0.00000 0.00000 -0.00000 -0.00000 1.91538 A19 1.88142 -0.00000 0.00000 0.00000 0.00000 1.88142 A20 1.92189 0.00000 0.00000 -0.00000 -0.00000 1.92189 A21 1.82577 -0.00000 0.00000 -0.00000 -0.00000 1.82577 A22 1.94329 0.00000 0.00000 0.00000 0.00000 1.94329 A23 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A24 1.90527 -0.00000 0.00000 -0.00000 -0.00000 1.90527 A25 1.95387 0.00000 0.00000 0.00000 0.00000 1.95387 A26 1.88170 -0.00000 0.00000 0.00000 0.00000 1.88170 A27 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A28 2.11034 -0.00000 0.00000 -0.00000 -0.00000 2.11034 A29 2.07324 0.00000 0.00000 0.00000 0.00000 2.07324 A30 2.08403 -0.00000 0.00000 -0.00000 -0.00000 2.08403 A31 2.12835 0.00000 0.00000 -0.00000 -0.00000 2.12834 A32 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A33 2.07007 0.00000 0.00000 -0.00000 -0.00000 2.07007 A34 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 A35 2.12291 -0.00000 0.00000 0.00000 0.00000 2.12291 A36 2.03941 0.00000 0.00000 0.00000 0.00000 2.03941 A37 2.08074 0.00000 0.00000 0.00000 0.00000 2.08074 A38 2.16094 -0.00000 0.00000 -0.00000 -0.00000 2.16094 A39 2.14960 0.00000 0.00000 0.00000 0.00000 2.14960 A40 2.07036 -0.00000 0.00000 0.00000 0.00000 2.07036 A41 2.11819 0.00000 0.00000 0.00000 0.00000 2.11819 A42 2.09308 -0.00000 0.00000 -0.00000 -0.00000 2.09308 A43 2.23586 0.00000 0.00000 -0.00000 -0.00000 2.23586 A44 2.04121 -0.00000 0.00000 -0.00000 -0.00000 2.04121 A45 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0.00000 2.08905 A64 2.08870 0.00000 0.00000 0.00000 0.00000 2.08870 A65 2.09540 -0.00000 0.00000 -0.00000 -0.00000 2.09540 A66 2.09908 -0.00000 0.00000 -0.00000 -0.00000 2.09908 A67 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A68 2.08831 -0.00000 0.00000 -0.00000 -0.00000 2.08831 A69 2.10034 -0.00000 0.00000 -0.00000 -0.00000 2.10034 A70 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A71 2.07457 -0.00000 0.00000 0.00000 0.00000 2.07457 A72 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A73 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 A74 3.14108 0.00000 0.00000 0.00000 0.00000 3.14108 D1 -0.00486 -0.00000 0.00000 -0.00000 -0.00000 -0.00486 D2 3.08840 -0.00000 0.00000 -0.00000 -0.00000 3.08840 D3 -0.00283 0.00000 0.00000 -0.00000 -0.00000 -0.00283 D4 3.12390 0.00000 0.00000 -0.00000 -0.00000 3.12390 D5 -2.94009 0.00000 0.00000 -0.00000 -0.00000 -2.94009 D6 -0.88446 -0.00000 0.00000 -0.00000 -0.00000 -0.88446 D7 1.22355 -0.00000 0.00000 -0.00000 -0.00000 1.22355 D8 0.00322 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0.00000 0.00000 0.01152 D27 -3.08368 0.00000 0.00000 0.00000 0.00000 -3.08368 D28 -0.01410 -0.00000 0.00000 -0.00000 -0.00000 -0.01410 D29 3.14089 -0.00000 0.00000 0.00000 0.00000 3.14089 D30 1.17462 -0.00000 0.00000 -0.00000 -0.00000 1.17462 D31 -0.90683 -0.00000 0.00000 0.00000 0.00000 -0.90683 D32 -2.98882 0.00000 0.00000 0.00000 0.00000 -2.98882 D33 -3.02742 0.00000 0.00000 0.00000 0.00000 -3.02742 D34 1.17431 -0.00000 0.00000 0.00000 0.00000 1.17431 D35 -0.90768 0.00000 0.00000 0.00000 0.00000 -0.90768 D36 -0.93420 -0.00000 0.00000 -0.00000 -0.00000 -0.93420 D37 -3.01565 -0.00000 0.00000 0.00000 0.00000 -3.01565 D38 1.18554 0.00000 0.00000 -0.00000 -0.00000 1.18554 D39 -0.08401 0.00000 0.00000 -0.00000 -0.00000 -0.08401 D40 -3.12214 0.00000 0.00000 -0.00000 -0.00000 -3.12214 D41 1.92296 -0.00000 0.00000 -0.00000 -0.00000 1.92296 D42 -1.11517 -0.00000 0.00000 -0.00000 -0.00000 -1.11517 D43 -2.23402 -0.00000 0.00000 -0.00000 -0.00000 -2.23402 D44 1.01104 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00260 D100 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D101 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D102 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 D103 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 D104 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D105 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D106 0.00156 -0.00000 0.00000 0.00000 0.00000 0.00156 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-7.604618D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.208049 5.309852 7.774258 2 9 0 -0.100078 7.436039 1.226486 3 9 0 2.961877 10.161402 4.845383 4 8 0 2.660668 5.909027 5.050526 5 1 0 1.706642 5.742395 5.046679 6 7 0 4.935981 6.140565 1.563495 7 7 0 4.867225 8.182331 2.562312 8 7 0 4.705168 7.188493 3.481843 9 7 0 1.855293 7.698320 8.789253 10 7 0 -0.101730 9.184264 16.008917 11 6 0 5.005099 7.499261 1.436906 12 6 0 4.737765 5.983899 2.859623 13 6 0 4.390207 7.502694 4.856107 14 6 0 2.875432 7.313027 5.158177 15 6 0 2.032338 8.105174 4.090306 16 6 0 1.286023 7.410454 3.131006 17 6 0 0.620520 8.120955 2.137573 18 6 0 0.623476 9.522935 2.108539 19 6 0 1.399193 10.161455 3.045936 20 6 0 2.110463 9.498373 4.003139 21 6 0 2.509539 7.828008 6.496563 22 6 0 2.180745 7.102601 7.632509 23 6 0 1.777697 5.474001 9.422028 24 6 0 1.639462 6.815317 9.787994 25 6 0 1.272057 7.303367 11.130910 26 6 0 1.173670 6.436039 12.231808 27 6 0 0.820709 6.915168 13.486318 28 6 0 0.559475 8.283926 13.665316 29 6 0 0.660219 9.160174 12.571532 30 6 0 1.013386 8.671800 11.320861 31 6 0 0.194723 8.781863 14.958469 32 1 0 5.166954 7.996427 0.490778 33 1 0 4.606441 5.053355 3.391159 34 1 0 1.267929 6.329257 3.092585 35 1 0 -0.022831 10.040729 1.403437 36 1 0 2.495686 8.903835 6.621719 37 1 0 1.632243 4.600541 10.041296 38 1 0 1.383094 5.377639 12.119432 39 1 0 0.748667 6.239501 14.331493 40 1 0 0.460021 10.216999 12.710467 41 1 0 1.093553 9.341873 10.473145 42 1 0 4.672462 8.538818 5.029108 43 1 0 4.949487 6.843848 5.525605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.260953 0.000000 3 F 5.717001 5.468051 0.000000 4 O 2.825347 4.957496 4.267963 0.000000 5 H 2.806812 4.552641 4.598234 0.968476 0.000000 6 N 6.834125 5.210923 5.552927 4.170137 4.766522 7 N 6.518185 5.197642 3.572042 4.028401 4.702621 8 N 5.309399 5.313972 3.706277 2.877114 3.678460 9 N 2.619051 7.815863 4.779688 4.222354 4.225471 10 N 9.389130 14.885448 11.617443 11.766238 11.631309 11 C 7.264918 5.109903 4.783249 4.591673 5.195850 12 C 5.568432 5.308538 4.954649 3.019933 3.745563 13 C 4.252761 5.774188 3.018107 2.359848 3.215042 14 C 3.361843 4.932239 2.866802 1.424405 1.960966 15 C 4.627764 3.632685 2.379550 2.477879 2.569718 16 C 5.179039 2.355658 3.649012 2.797944 2.574712 17 C 6.495750 1.348500 4.120389 4.188093 3.911535 18 C 7.236111 2.378378 3.655964 5.085840 4.909011 19 C 6.822706 3.603624 2.383272 4.867530 4.860616 20 C 5.636894 4.104816 1.368900 3.779306 3.919109 21 C 2.839808 5.893848 2.894085 2.407561 2.663942 22 C 1.798552 6.808117 4.211235 2.884715 2.959975 23 C 1.710934 8.633802 6.657303 4.480950 4.384150 24 C 2.577760 8.758465 6.113466 4.930296 4.861660 25 C 4.014635 9.999898 7.108566 6.390891 6.296298 26 C 4.712535 11.123828 8.463763 7.352531 7.238182 27 C 6.093388 12.305390 9.475674 8.692545 8.566667 28 C 6.802020 12.485128 9.332078 9.179856 9.058492 29 C 6.343075 11.500468 8.123637 8.434292 8.330644 30 C 5.030736 10.230509 6.924402 7.047237 6.958979 31 C 8.229291 13.800924 10.575196 10.606668 10.477015 32 H 8.307941 5.347610 5.339668 5.606248 6.149036 33 H 5.002963 5.702132 5.559811 2.696611 3.409451 34 H 4.882732 2.564904 4.541705 2.439231 2.086949 35 H 8.242899 2.611837 4.557415 6.129714 5.894062 36 H 3.785207 6.164491 2.225798 3.385962 3.619122 37 H 2.444205 9.420290 7.725841 5.260948 5.124019 38 H 4.423312 11.184502 8.848092 7.203055 7.089540 39 H 6.781695 13.186860 10.500757 9.481630 9.347332 40 H 7.176479 11.829170 8.253601 9.059590 8.961573 41 H 4.978281 9.516179 5.986148 6.606442 6.540539 42 H 4.902591 6.201064 2.364875 3.311129 4.076319 43 H 3.863297 6.658169 3.926762 2.517595 3.458123 6 7 8 9 10 6 N 0.000000 7 N 2.274021 0.000000 8 N 2.198064 1.363640 0.000000 9 N 8.008047 6.934031 6.045686 0.000000 10 N 15.598489 14.370301 13.565285 7.626370 0.000000 11 C 1.366329 1.323682 2.090048 8.001120 15.532625 12 C 1.320523 2.222219 1.356195 6.812371 14.372438 13 C 3.604796 2.439456 1.444480 4.683343 12.140443 14 C 4.306073 3.385475 2.484660 3.791286 11.406296 15 C 4.321527 3.221382 2.890424 4.719850 12.156150 16 C 4.170359 3.707319 3.444257 5.694093 13.073365 17 C 4.782751 4.268334 4.400102 6.778505 13.930774 18 C 5.507739 4.473537 4.898550 7.034098 13.923402 19 C 5.556442 4.022197 4.467436 6.265840 13.086120 20 C 5.020984 3.377526 3.512803 5.119785 12.211928 21 C 5.750673 4.600278 3.783953 2.387737 9.957060 22 C 6.734224 5.838654 4.858819 1.341215 8.927890 23 C 8.495623 7.995995 6.840714 2.313875 7.790083 24 C 8.886208 8.031043 7.021777 1.350466 6.880665 25 C 10.310765 9.333739 8.384968 2.445304 5.405554 26 C 11.316147 10.497192 9.465704 3.729497 4.842101 27 C 12.636818 11.718101 10.735607 4.872998 3.516134 28 C 13.046144 11.909816 11.049429 5.079180 2.596202 29 C 12.189219 10.901356 10.142563 4.227393 3.520903 30 C 10.816658 9.581431 8.790885 2.839984 4.846026 31 C 14.452726 13.261086 12.433660 6.480029 1.163294 32 H 2.155990 2.101345 3.132486 8.939835 16.431148 33 H 2.151970 3.247381 2.139341 6.610906 14.086842 34 H 3.978483 4.082892 3.564326 5.888238 13.298821 35 H 6.310841 5.358104 5.899915 7.972736 14.630783 36 H 6.259099 4.756421 4.205119 2.561557 9.743957 37 H 9.228189 8.901097 7.691995 3.348671 7.722026 38 H 11.163909 10.551967 9.429916 4.086395 5.641205 39 H 13.437454 12.619458 11.587468 5.836883 3.494074 40 H 12.684893 11.249372 10.600030 4.864817 3.501696 41 H 10.217362 8.841177 8.158377 2.473258 5.665537 42 H 4.222740 2.500019 2.053893 4.773004 11.990234 43 H 4.024065 3.252600 2.086968 4.577724 11.869801 11 12 13 14 15 11 C 0.000000 12 C 2.095689 0.000000 13 C 3.474052 2.532485 0.000000 14 C 4.291622 3.243179 1.556202 0.000000 15 C 4.030505 3.651537 2.551270 1.574374 0.000000 16 C 4.087712 3.744760 3.552526 2.577816 1.399956 17 C 4.483522 4.694685 4.688626 3.855052 2.409698 18 C 4.872881 5.478711 5.081217 4.388085 2.814665 19 C 4.762228 5.350957 4.392253 3.841144 2.391625 20 C 4.354414 4.534520 3.147621 2.587475 1.398107 21 C 5.651197 4.646833 2.516712 1.479987 2.468727 22 C 6.820544 5.529040 3.570744 2.578602 3.684343 23 C 8.847598 7.217144 5.638124 4.771527 5.951065 24 C 9.029726 7.634989 5.688813 4.817732 5.855060 25 C 10.389788 9.064564 7.009690 6.184210 7.126783 26 C 11.503921 10.037184 8.116948 7.328121 8.355081 27 C 12.768658 11.363856 9.357727 8.587090 9.548257 28 C 13.035079 11.811487 9.637790 8.870046 9.689278 29 C 12.067167 11.001649 8.728565 7.954682 8.656035 30 C 10.723861 9.627479 7.386662 6.579678 7.323951 31 C 14.408937 13.223082 11.013450 10.265934 11.043175 32 H 1.080985 3.137817 4.461300 5.244303 4.774331 33 H 3.156024 1.079670 2.862183 3.350352 4.053197 34 H 4.251662 3.494754 3.773007 2.796165 2.175694 35 H 5.633850 6.421964 6.151216 5.471596 3.897353 36 H 5.928935 5.263678 2.944451 2.194728 2.694551 37 H 9.685777 7.945714 6.550958 5.722583 6.917862 38 H 11.477655 9.867392 8.143371 7.377796 8.504577 39 H 13.637250 12.148335 10.229341 9.477622 10.488588 40 H 12.455401 11.543715 9.192649 8.444191 9.013278 41 H 10.017437 9.084161 6.767690 5.961560 6.568971 42 H 3.754363 3.352393 1.087726 2.179114 2.835428 43 H 4.141270 2.809234 1.093206 2.157970 3.487232 16 17 18 19 20 16 C 0.000000 17 C 1.390905 0.000000 18 C 2.438644 1.402283 0.000000 19 C 2.754642 2.365395 1.374103 0.000000 20 C 2.408261 2.756364 2.408577 1.364485 0.000000 21 C 3.605317 4.759727 5.068013 4.310993 3.027630 22 C 4.599873 5.802212 6.228751 5.568129 4.349367 23 C 6.600648 7.836371 8.438792 7.922754 6.758007 24 C 6.692876 7.827635 8.205940 7.530585 6.394152 25 C 8.000633 9.053898 9.313985 8.576225 7.505072 26 C 9.153508 10.248829 10.597746 9.915131 8.829862 27 C 10.377587 11.414377 11.674468 10.948726 9.912976 28 C 10.595401 11.529057 11.623181 10.816722 9.860939 29 C 9.621678 10.485660 10.469344 9.606541 8.696836 30 C 8.290902 9.208179 9.259770 8.416787 7.445526 31 C 11.956612 12.844978 12.878420 12.052487 11.144627 32 H 4.730306 4.837096 5.058712 5.041051 4.892305 33 H 4.080290 5.183552 6.122603 6.041382 5.134452 34 H 1.082030 2.131049 3.403416 3.834729 3.403272 35 H 3.408217 2.153692 1.087655 2.175898 3.406397 36 H 3.984790 4.923079 4.925165 3.945900 2.712717 37 H 7.467770 8.711242 9.390219 8.939415 7.789531 38 H 9.215941 10.380020 10.861790 10.257362 9.131469 39 H 11.274343 12.338881 12.656904 11.965313 10.915569 40 H 10.016240 10.779854 10.625880 9.710216 8.891454 41 H 7.594369 8.437782 8.379761 7.478540 6.551304 42 H 4.042767 4.995380 5.088467 4.156947 2.921848 43 H 4.413175 5.643555 6.129292 5.455260 4.174262 21 22 23 24 25 21 C 0.000000 22 C 1.387334 0.000000 23 C 3.825610 2.452991 0.000000 24 C 3.551914 2.240900 1.397199 0.000000 25 C 4.825328 3.620060 2.553924 1.475332 0.000000 26 C 6.051047 4.755214 3.030714 2.516554 1.404960 27 C 7.248593 6.012646 4.417152 3.789186 2.429477 28 C 7.443228 6.357579 5.233090 4.284485 2.809356 29 C 6.488444 5.562333 4.975540 3.769000 2.428471 30 C 5.120968 4.174812 3.796795 2.487606 1.405561 31 C 8.824515 7.773924 6.640778 5.717376 4.242264 32 H 6.569602 7.792348 9.880128 10.013812 11.351782 33 H 4.662535 5.298345 6.674588 7.268216 8.722639 34 H 3.921085 4.694912 6.407275 6.723301 8.097133 35 H 6.103193 7.231160 9.401846 9.136044 10.187916 36 H 1.083171 2.089337 4.485644 3.888486 4.938783 37 H 4.873533 3.516165 1.080547 2.229226 2.936368 38 H 6.236173 4.872804 2.727817 2.751045 2.167471 39 H 8.185974 6.904504 5.074223 4.665669 3.413133 40 H 6.965659 6.200486 5.919977 4.637173 3.412280 41 H 4.484419 3.776975 4.066120 2.674123 2.149424 42 H 2.708673 3.879313 6.088556 5.900554 7.093735 43 H 2.804403 3.488830 5.207576 5.396762 6.719680 26 27 28 29 30 26 C 0.000000 27 C 1.388503 0.000000 28 C 2.418030 1.404914 0.000000 29 C 2.792840 2.429535 1.405106 0.000000 30 C 2.419534 2.795011 2.419287 1.388313 0.000000 31 C 3.727721 2.458381 1.432909 2.461152 3.730216 32 H 12.499316 13.745654 13.959941 12.946412 11.618905 33 H 9.583987 10.941223 11.505339 10.803605 9.427798 34 H 9.140332 10.419835 10.775216 9.911298 8.559020 35 H 11.475148 12.509065 12.400771 11.223560 10.064940 36 H 6.269836 7.340509 7.331130 6.231768 4.932848 37 H 2.894423 4.228979 5.277469 5.304449 4.312241 38 H 1.084757 2.132756 3.393319 3.877436 3.409677 39 H 2.151263 1.084452 2.158532 3.411101 3.879441 40 H 3.877379 3.410883 2.158332 1.084556 2.150548 41 H 3.397526 3.878473 3.405062 2.150354 1.083534 42 H 8.279016 9.433803 9.568998 8.565766 7.279607 43 H 7.706897 8.967990 9.359537 8.567863 7.240117 31 32 33 34 35 31 C 0.000000 32 H 15.318422 0.000000 33 H 12.929335 4.169898 0.000000 34 H 12.164137 4.975063 3.586465 0.000000 35 H 13.615100 5.652078 7.089083 4.277185 0.000000 36 H 8.649319 6.748888 5.451421 4.537689 5.904737 37 H 6.612753 10.734925 7.298988 7.169782 10.341544 38 H 4.589237 12.506048 9.310096 9.077599 11.770879 39 H 2.676482 14.634666 11.661059 11.251255 13.497377 40 H 2.680207 13.281828 11.432652 10.405330 11.318708 41 H 4.608648 10.865103 8.993681 7.973639 9.164842 42 H 10.895018 4.597298 3.851712 4.497013 6.119396 43 H 10.739768 5.169643 2.807027 4.442775 7.206682 36 37 38 39 40 36 H 0.000000 37 H 5.563936 0.000000 38 H 6.625464 2.232623 0.000000 39 H 8.342144 4.676825 2.457340 0.000000 40 H 6.552953 6.327968 4.961934 4.304826 0.000000 41 H 4.122055 4.791337 4.302237 4.962913 2.484516 42 H 2.721764 7.062222 8.431233 10.354583 8.919878 43 H 3.386170 6.035561 7.638553 9.775265 9.118975 41 42 43 41 H 0.000000 42 H 6.564376 0.000000 43 H 6.751779 1.787785 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): 0.3319744 0.0572773 0.0543290 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 2799.1029111285 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2799.0545830527 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27449.chk" B after Tr= -0.000007 0.000004 -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. SCF Done: E(RB3LYP) = -1754.77273048 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000297 0.000000025 -0.000000022 2 9 -0.000000013 -0.000000417 0.000000002 3 9 -0.000000370 -0.000000014 -0.000000128 4 8 0.000000161 0.000000026 0.000000039 5 1 0.000000240 -0.000000106 0.000000052 6 7 0.000000152 0.000000159 0.000000010 7 7 -0.000000099 0.000000159 -0.000000007 8 7 0.000000048 0.000000225 -0.000000046 9 7 0.000000005 0.000000042 -0.000000081 10 7 -0.000000159 -0.000000035 -0.000000032 11 6 -0.000000005 0.000000258 0.000000009 12 6 0.000000170 0.000000221 0.000000092 13 6 0.000000020 0.000000226 -0.000000001 14 6 0.000000010 0.000000059 0.000000045 15 6 -0.000000119 0.000000026 -0.000000088 16 6 0.000000042 -0.000000171 0.000000055 17 6 -0.000000056 -0.000000303 0.000000017 18 6 -0.000000222 -0.000000265 -0.000000017 19 6 -0.000000276 -0.000000326 -0.000000006 20 6 -0.000000244 -0.000000088 -0.000000051 21 6 -0.000000034 0.000000042 -0.000000011 22 6 0.000000079 0.000000074 -0.000000050 23 6 0.000000260 -0.000000033 0.000000063 24 6 0.000000094 0.000000063 0.000000090 25 6 0.000000044 0.000000026 0.000000002 26 6 0.000000147 0.000000013 0.000000078 27 6 0.000000093 0.000000036 0.000000045 28 6 -0.000000057 -0.000000013 -0.000000020 29 6 -0.000000168 -0.000000040 -0.000000017 30 6 -0.000000123 0.000000010 -0.000000015 31 6 -0.000000107 -0.000000033 -0.000000033 32 1 -0.000000069 0.000000187 -0.000000027 33 1 0.000000290 0.000000208 0.000000047 34 1 0.000000136 -0.000000191 0.000000033 35 1 -0.000000310 -0.000000406 -0.000000052 36 1 -0.000000152 -0.000000019 -0.000000039 37 1 0.000000351 -0.000000056 0.000000133 38 1 0.000000287 -0.000000003 0.000000049 39 1 0.000000184 0.000000014 0.000000040 40 1 -0.000000286 -0.000000060 -0.000000064 41 1 -0.000000189 -0.000000035 -0.000000049 42 1 -0.000000128 0.000000209 -0.000000039 43 1 0.000000078 0.000000304 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000417 RMS 0.000000145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000025 Search for a local minimum. Step number 52 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 37 47 49 50 52 Trust test= 0.00D+00 RLast= 1.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 0 1 -1 -1 0 0 Eigenvalues --- 0.00174 0.00399 0.00565 0.00625 0.00735 Eigenvalues --- 0.01049 0.01303 0.01480 0.01508 0.01734 Eigenvalues --- 0.01781 0.01897 0.01974 0.01984 0.02010 Eigenvalues --- 0.02019 0.02030 0.02083 0.02095 0.02130 Eigenvalues --- 0.02137 0.02156 0.02162 0.02174 0.02192 Eigenvalues --- 0.02279 0.02330 0.02375 0.02424 0.02558 Eigenvalues --- 0.03146 0.03927 0.04415 0.05104 0.05479 Eigenvalues --- 0.05551 0.05767 0.07101 0.07234 0.07629 Eigenvalues --- 0.07859 0.08395 0.09475 0.12839 0.14825 Eigenvalues --- 0.14900 0.15381 0.15875 0.15968 0.15994 Eigenvalues --- 0.16002 0.16011 0.16047 0.16131 0.16404 Eigenvalues --- 0.17698 0.18191 0.19897 0.21872 0.22043 Eigenvalues --- 0.22969 0.23426 0.23820 0.23906 0.24017 Eigenvalues --- 0.24190 0.24716 0.24843 0.24905 0.24987 Eigenvalues --- 0.25146 0.25387 0.25848 0.26132 0.26454 Eigenvalues --- 0.26856 0.29744 0.31129 0.32399 0.33849 Eigenvalues --- 0.34631 0.35067 0.35145 0.35380 0.35411 Eigenvalues --- 0.35449 0.35495 0.35579 0.35719 0.35901 Eigenvalues --- 0.36085 0.36204 0.37729 0.38639 0.39902 Eigenvalues --- 0.40562 0.40853 0.41652 0.41810 0.42640 Eigenvalues --- 0.44138 0.44651 0.44739 0.44914 0.45357 Eigenvalues --- 0.45963 0.46251 0.46658 0.47299 0.47825 Eigenvalues --- 0.49408 0.51164 0.51771 0.52137 0.53021 Eigenvalues --- 0.53539 0.54737 0.55285 0.57208 0.58249 Eigenvalues --- 0.62353 0.80731 1.25866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-2.20568073D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.73746467D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000356 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 3.39877 0.00000 0.00000 0.00000 0.00000 3.39877 R2 3.23320 0.00000 0.00000 0.00000 0.00000 3.23320 R3 2.54830 0.00000 0.00000 0.00000 0.00000 2.54830 R4 2.58685 -0.00000 0.00000 -0.00000 -0.00000 2.58685 R5 1.83015 -0.00000 0.00000 -0.00000 -0.00000 1.83015 R6 2.69173 -0.00000 0.00000 -0.00000 -0.00000 2.69173 R7 2.58199 0.00000 0.00000 0.00000 0.00000 2.58199 R8 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R9 2.57691 -0.00000 0.00000 -0.00000 -0.00000 2.57691 R10 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R11 2.56284 -0.00000 0.00000 -0.00000 -0.00000 2.56284 R12 2.72967 -0.00000 0.00000 -0.00000 -0.00000 2.72967 R13 2.53453 0.00000 0.00000 -0.00000 -0.00000 2.53453 R14 2.55201 0.00000 0.00000 0.00000 0.00000 2.55201 R15 2.19831 0.00000 0.00000 0.00000 0.00000 2.19831 R16 2.04277 0.00000 0.00000 0.00000 0.00000 2.04277 R17 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 R18 2.94079 0.00000 0.00000 0.00000 0.00000 2.94079 R19 2.05551 -0.00000 0.00000 -0.00000 -0.00000 2.05550 R20 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R21 2.97514 -0.00000 0.00000 0.00000 0.00000 2.97514 R22 2.79677 -0.00000 0.00000 -0.00000 -0.00000 2.79677 R23 2.64553 -0.00000 0.00000 -0.00000 -0.00000 2.64553 R24 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R25 2.62843 -0.00000 0.00000 -0.00000 -0.00000 2.62843 R26 2.04474 -0.00000 0.00000 -0.00000 -0.00000 2.04474 R27 2.64993 -0.00000 0.00000 0.00000 0.00000 2.64993 R28 2.59668 -0.00000 0.00000 -0.00000 -0.00000 2.59668 R29 2.05537 -0.00000 0.00000 0.00000 0.00000 2.05537 R30 2.57850 -0.00000 0.00000 -0.00000 -0.00000 2.57850 R31 2.62168 -0.00000 0.00000 -0.00000 -0.00000 2.62168 R32 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R33 2.64032 0.00000 0.00000 0.00000 0.00000 2.64032 R34 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R35 2.78797 0.00000 0.00000 0.00000 0.00000 2.78797 R36 2.65499 0.00000 0.00000 0.00000 0.00000 2.65499 R37 2.65613 0.00000 0.00000 0.00000 0.00000 2.65613 R38 2.62389 0.00000 0.00000 0.00000 0.00000 2.62389 R39 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R40 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R41 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R42 2.65526 -0.00000 0.00000 -0.00000 -0.00000 2.65526 R43 2.70781 -0.00000 0.00000 -0.00000 -0.00000 2.70781 R44 2.62353 0.00000 0.00000 -0.00000 -0.00000 2.62353 R45 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R46 2.04758 0.00000 0.00000 -0.00000 -0.00000 2.04758 A1 1.54725 0.00000 0.00000 0.00000 0.00000 1.54725 A2 1.89485 0.00000 0.00000 0.00000 0.00000 1.89485 A3 1.78903 -0.00000 0.00000 -0.00000 -0.00000 1.78903 A4 1.78196 0.00000 0.00000 0.00000 0.00000 1.78196 A5 1.91252 0.00000 0.00000 0.00000 0.00000 1.91252 A6 2.10473 -0.00000 0.00000 0.00000 0.00000 2.10473 A7 2.25873 -0.00000 0.00000 -0.00000 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0.00260 D100 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D101 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D102 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D103 0.00131 -0.00000 0.00000 -0.00000 -0.00000 0.00131 D104 -3.14093 0.00000 0.00000 -0.00000 -0.00000 -3.14093 D105 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D106 0.00156 0.00000 0.00000 -0.00000 -0.00000 0.00156 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.759841D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.208051 5.309852 7.774258 2 9 0 -0.100079 7.436036 1.226488 3 9 0 2.961876 10.161401 4.845382 4 8 0 2.660669 5.909026 5.050527 5 1 0 1.706644 5.742394 5.046679 6 7 0 4.935981 6.140567 1.563494 7 7 0 4.867224 8.182333 2.562312 8 7 0 4.705168 7.188494 3.481842 9 7 0 1.855294 7.698319 8.789253 10 7 0 -0.101731 9.184265 16.008916 11 6 0 5.005098 7.499263 1.436905 12 6 0 4.737766 5.983901 2.859622 13 6 0 4.390208 7.502695 4.856106 14 6 0 2.875433 7.313026 5.158177 15 6 0 2.032338 8.105173 4.090306 16 6 0 1.286023 7.410452 3.131007 17 6 0 0.620519 8.120953 2.137574 18 6 0 0.623474 9.522933 2.108540 19 6 0 1.399192 10.161453 3.045937 20 6 0 2.110462 9.498372 4.003139 21 6 0 2.509540 7.828008 6.496563 22 6 0 2.180746 7.102601 7.632509 23 6 0 1.777698 5.474001 9.422029 24 6 0 1.639463 6.815316 9.787994 25 6 0 1.272057 7.303366 11.130910 26 6 0 1.173664 6.436038 12.231807 27 6 0 0.820703 6.915167 13.486317 28 6 0 0.559475 8.283927 13.665316 29 6 0 0.660225 9.160175 12.571533 30 6 0 1.013392 8.671801 11.320862 31 6 0 0.194722 8.781864 14.958468 32 1 0 5.166952 7.996430 0.490778 33 1 0 4.606443 5.053357 3.391158 34 1 0 1.267929 6.329256 3.092587 35 1 0 -0.022834 10.040727 1.403438 36 1 0 2.495687 8.903834 6.621719 37 1 0 1.632246 4.600540 10.041297 38 1 0 1.383083 5.377637 12.119431 39 1 0 0.748656 6.239500 14.331491 40 1 0 0.460031 10.217001 12.710469 41 1 0 1.093564 9.341874 10.473147 42 1 0 4.672462 8.538819 5.029108 43 1 0 4.949488 6.843849 5.525604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.260952 0.000000 3 F 5.717001 5.468051 0.000000 4 O 2.825347 4.957496 4.267962 0.000000 5 H 2.806811 4.552641 4.598234 0.968476 0.000000 6 N 6.834126 5.210923 5.552926 4.170138 4.766523 7 N 6.518185 5.197642 3.572040 4.028401 4.702622 8 N 5.309400 5.313973 3.706277 2.877114 3.678460 9 N 2.619051 7.815862 4.779688 4.222354 4.225470 10 N 9.389130 14.885446 11.617443 11.766238 11.631308 11 C 7.264919 5.109904 4.783247 4.591673 5.195850 12 C 5.568433 5.308538 4.954648 3.019934 3.745564 13 C 4.252762 5.774188 3.018106 2.359848 3.215042 14 C 3.361843 4.932239 2.866802 1.424405 1.960966 15 C 4.627764 3.632685 2.379549 2.477879 2.569718 16 C 5.179039 2.355658 3.649012 2.797944 2.574712 17 C 6.495749 1.348500 4.120389 4.188093 3.911535 18 C 7.236111 2.378378 3.655964 5.085840 4.909011 19 C 6.822706 3.603624 2.383272 4.867529 4.860616 20 C 5.636893 4.104816 1.368900 3.779306 3.919109 21 C 2.839808 5.893848 2.894085 2.407561 2.663942 22 C 1.798552 6.808117 4.211235 2.884715 2.959975 23 C 1.710934 8.633801 6.657303 4.480950 4.384149 24 C 2.577760 8.758464 6.113466 4.930296 4.861660 25 C 4.014635 9.999897 7.108566 6.390892 6.296298 26 C 4.712536 11.123824 8.463764 7.352531 7.238181 27 C 6.093389 12.305387 9.475674 8.692546 8.566666 28 C 6.802021 12.485126 9.332077 9.179856 9.058492 29 C 6.343075 11.500468 8.123636 8.434292 8.330645 30 C 5.030737 10.230509 6.924401 7.047237 6.958979 31 C 8.229291 13.800922 10.575196 10.606668 10.477015 32 H 8.307941 5.347610 5.339667 5.606248 6.149037 33 H 5.002964 5.702132 5.559810 2.696611 3.409452 34 H 4.882731 2.564905 4.541705 2.439231 2.086949 35 H 8.242899 2.611837 4.557415 6.129714 5.894062 36 H 3.785207 6.164491 2.225798 3.385962 3.619122 37 H 2.444205 9.420289 7.725841 5.260948 5.124019 38 H 4.423312 11.184497 8.848094 7.203055 7.089538 39 H 6.781695 13.186856 10.500758 9.481631 9.347330 40 H 7.176479 11.829171 8.253599 9.059590 8.961574 41 H 4.978282 9.516181 5.986146 6.606442 6.540541 42 H 4.902591 6.201064 2.364875 3.311129 4.076319 43 H 3.863298 6.658169 3.926762 2.517595 3.458122 6 7 8 9 10 6 N 0.000000 7 N 2.274021 0.000000 8 N 2.198064 1.363640 0.000000 9 N 8.008047 6.934031 6.045686 0.000000 10 N 15.598489 14.370301 13.565286 7.626370 0.000000 11 C 1.366329 1.323682 2.090048 8.001120 15.532625 12 C 1.320523 2.222219 1.356195 6.812371 14.372439 13 C 3.604796 2.439456 1.444480 4.683343 12.140443 14 C 4.306073 3.385475 2.484660 3.791286 11.406296 15 C 4.321527 3.221381 2.890424 4.719850 12.156149 16 C 4.170359 3.707319 3.444257 5.694093 13.073363 17 C 4.782751 4.268333 4.400102 6.778504 13.930772 18 C 5.507739 4.473536 4.898550 7.034097 13.923400 19 C 5.556441 4.022195 4.467436 6.265839 13.086119 20 C 5.020983 3.377525 3.512803 5.119784 12.211927 21 C 5.750673 4.600277 3.783953 2.387737 9.957060 22 C 6.734224 5.838654 4.858819 1.341215 8.927890 23 C 8.495624 7.995996 6.840715 2.313875 7.790084 24 C 8.886209 8.031043 7.021778 1.350466 6.880665 25 C 10.310766 9.333739 8.384968 2.445304 5.405554 26 C 11.316149 10.497193 9.465707 3.729497 4.842101 27 C 12.636820 11.718102 10.735609 4.872998 3.516134 28 C 13.046144 11.909816 11.049429 5.079180 2.596202 29 C 12.189218 10.901354 10.142562 4.227393 3.520903 30 C 10.816657 9.581430 8.790884 2.839984 4.846026 31 C 14.452727 13.261086 12.433660 6.480029 1.163294 32 H 2.155990 2.101345 3.132486 8.939835 16.431147 33 H 2.151970 3.247381 2.139341 6.610907 14.086843 34 H 3.978483 4.082892 3.564326 5.888238 13.298820 35 H 6.310840 5.358104 5.899915 7.972735 14.630780 36 H 6.259099 4.756420 4.205119 2.561557 9.743957 37 H 9.228190 8.901098 7.691996 3.348671 7.722026 38 H 11.163912 10.551970 9.429920 4.086396 5.641205 39 H 13.437456 12.619461 11.587470 5.836883 3.494074 40 H 12.684891 11.249369 10.600028 4.864817 3.501696 41 H 10.217360 8.841174 8.158375 2.473258 5.665537 42 H 4.222740 2.500019 2.053893 4.773004 11.990234 43 H 4.024065 3.252600 2.086968 4.577725 11.869802 11 12 13 14 15 11 C 0.000000 12 C 2.095689 0.000000 13 C 3.474052 2.532485 0.000000 14 C 4.291622 3.243179 1.556202 0.000000 15 C 4.030505 3.651537 2.551270 1.574374 0.000000 16 C 4.087712 3.744760 3.552526 2.577816 1.399956 17 C 4.483522 4.694685 4.688626 3.855052 2.409698 18 C 4.872881 5.478711 5.081217 4.388085 2.814664 19 C 4.762227 5.350957 4.392253 3.841143 2.391625 20 C 4.354413 4.534519 3.147621 2.587475 1.398107 21 C 5.651196 4.646833 2.516712 1.479987 2.468727 22 C 6.820544 5.529041 3.570744 2.578602 3.684342 23 C 8.847598 7.217145 5.638125 4.771527 5.951065 24 C 9.029727 7.634990 5.688814 4.817732 5.855060 25 C 10.389789 9.064565 7.009691 6.184210 7.126782 26 C 11.503923 10.037186 8.116950 7.328122 8.355081 27 C 12.768659 11.363858 9.357729 8.587090 9.548256 28 C 13.035079 11.811488 9.637791 8.870046 9.689277 29 C 12.067166 11.001649 8.728564 7.954681 8.656034 30 C 10.723860 9.627479 7.386661 6.579677 7.323951 31 C 14.408937 13.223083 11.013451 10.265934 11.043174 32 H 1.080985 3.137817 4.461300 5.244303 4.774331 33 H 3.156024 1.079670 2.862183 3.350352 4.053198 34 H 4.251662 3.494755 3.773007 2.796164 2.175694 35 H 5.633849 6.421964 6.151216 5.471596 3.897353 36 H 5.928934 5.263678 2.944451 2.194728 2.694551 37 H 9.685777 7.945715 6.550959 5.722583 6.917862 38 H 11.477658 9.867396 8.143375 7.377797 8.504577 39 H 13.637253 12.148338 10.229345 9.477623 10.488587 40 H 12.455399 11.543714 9.192647 8.444190 9.013277 41 H 10.017434 9.084160 6.767687 5.961559 6.568971 42 H 3.754363 3.352393 1.087726 2.179114 2.835428 43 H 4.141270 2.809234 1.093206 2.157970 3.487232 16 17 18 19 20 16 C 0.000000 17 C 1.390905 0.000000 18 C 2.438644 1.402283 0.000000 19 C 2.754642 2.365395 1.374103 0.000000 20 C 2.408261 2.756364 2.408577 1.364485 0.000000 21 C 3.605317 4.759726 5.068013 4.310993 3.027630 22 C 4.599872 5.802212 6.228751 5.568128 4.349366 23 C 6.600647 7.836370 8.438791 7.922754 6.758007 24 C 6.692876 7.827634 8.205939 7.530584 6.394152 25 C 8.000632 9.053896 9.313984 8.576224 7.505071 26 C 9.153506 10.248826 10.597743 9.915130 8.829862 27 C 10.377585 11.414375 11.674465 10.948724 9.912976 28 C 10.595400 11.529055 11.623179 10.816720 9.860938 29 C 9.621678 10.485659 10.469344 9.606540 8.696835 30 C 8.290902 9.208179 9.259770 8.416786 7.445526 31 C 11.956611 12.844977 12.878418 12.052486 11.144626 32 H 4.730306 4.837096 5.058711 5.041050 4.892304 33 H 4.080290 5.183552 6.122602 6.041381 5.134452 34 H 1.082030 2.131049 3.403416 3.834728 3.403272 35 H 3.408217 2.153692 1.087655 2.175898 3.406397 36 H 3.984790 4.923079 4.925165 3.945900 2.712717 37 H 7.467770 8.711242 9.390218 8.939414 7.789531 38 H 9.215938 10.380017 10.861787 10.257361 9.131469 39 H 11.274340 12.338878 12.656901 11.965310 10.915568 40 H 10.016240 10.779855 10.625880 9.710215 8.891453 41 H 7.594370 8.437784 8.379762 7.478541 6.551304 42 H 4.042767 4.995380 5.088468 4.156947 2.921848 43 H 4.413175 5.643555 6.129291 5.455259 4.174262 21 22 23 24 25 21 C 0.000000 22 C 1.387334 0.000000 23 C 3.825610 2.452991 0.000000 24 C 3.551914 2.240900 1.397200 0.000000 25 C 4.825328 3.620060 2.553924 1.475332 0.000000 26 C 6.051047 4.755214 3.030714 2.516554 1.404960 27 C 7.248593 6.012646 4.417153 3.789186 2.429477 28 C 7.443228 6.357579 5.233091 4.284486 2.809356 29 C 6.488443 5.562333 4.975540 3.769000 2.428471 30 C 5.120967 4.174811 3.796796 2.487606 1.405561 31 C 8.824515 7.773924 6.640778 5.717376 4.242264 32 H 6.569601 7.792348 9.880128 10.013812 11.351782 33 H 4.662535 5.298346 6.674590 7.268218 8.722640 34 H 3.921085 4.694911 6.407274 6.723301 8.097132 35 H 6.103192 7.231160 9.401845 9.136043 10.187914 36 H 1.083171 2.089336 4.485644 3.888486 4.938783 37 H 4.873534 3.516165 1.080548 2.229226 2.936369 38 H 6.236174 4.872805 2.727817 2.751045 2.167472 39 H 8.185974 6.904505 5.074223 4.665669 3.413133 40 H 6.965658 6.200485 5.919977 4.637173 3.412280 41 H 4.484418 3.776974 4.066120 2.674123 2.149424 42 H 2.708673 3.879313 6.088556 5.900554 7.093736 43 H 2.804404 3.488830 5.207578 5.396763 6.719682 26 27 28 29 30 26 C 0.000000 27 C 1.388503 0.000000 28 C 2.418030 1.404914 0.000000 29 C 2.792840 2.429535 1.405106 0.000000 30 C 2.419534 2.795011 2.419287 1.388313 0.000000 31 C 3.727721 2.458381 1.432909 2.461152 3.730216 32 H 12.499318 13.745656 13.959941 12.946410 11.618903 33 H 9.583990 10.941225 11.505341 10.803605 9.427798 34 H 9.140330 10.419833 10.775214 9.911298 8.559020 35 H 11.475145 12.509062 12.400769 11.223559 10.064940 36 H 6.269837 7.340509 7.331129 6.231767 4.932847 37 H 2.894423 4.228979 5.277470 5.304450 4.312242 38 H 1.084757 2.132756 3.393319 3.877436 3.409677 39 H 2.151263 1.084452 2.158532 3.411101 3.879441 40 H 3.877379 3.410883 2.158332 1.084556 2.150548 41 H 3.397526 3.878473 3.405062 2.150354 1.083534 42 H 8.279019 9.433805 9.568998 8.565764 7.279605 43 H 7.706901 8.967994 9.359538 8.567862 7.240116 31 32 33 34 35 31 C 0.000000 32 H 15.318422 0.000000 33 H 12.929336 4.169898 0.000000 34 H 12.164136 4.975064 3.586466 0.000000 35 H 13.615098 5.652077 7.089083 4.277185 0.000000 36 H 8.649318 6.748887 5.451421 4.537688 5.904737 37 H 6.612754 10.734926 7.298989 7.169781 10.341543 38 H 4.589237 12.506051 9.310100 9.077596 11.770875 39 H 2.676482 14.634668 11.661062 11.251252 13.497373 40 H 2.680207 13.281825 11.432651 10.405331 11.318709 41 H 4.608648 10.865101 8.993680 7.973640 9.164843 42 H 10.895018 4.597298 3.851712 4.497013 6.119396 43 H 10.739769 5.169643 2.807027 4.442775 7.206682 36 37 38 39 40 36 H 0.000000 37 H 5.563936 0.000000 38 H 6.625465 2.232622 0.000000 39 H 8.342145 4.676825 2.457340 0.000000 40 H 6.552951 6.327969 4.961934 4.304826 0.000000 41 H 4.122054 4.791338 4.302237 4.962913 2.484516 42 H 2.721763 7.062223 8.431237 10.354586 8.919875 43 H 3.386170 6.035563 7.638559 9.775269 9.118973 41 42 43 41 H 0.000000 42 H 6.564372 0.000000 43 H 6.751775 1.787785 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): 0.3319744 0.0572773 0.0543290 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 2799.1029417506 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2799.0546136747 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27449.chk" B after Tr= 0.000005 -0.000003 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1754.77273048 A.U. after 5 cycles NFock= 5 Conv=0.81D-09 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000281 0.000000015 0.000000027 2 9 0.000000013 -0.000000400 0.000000029 3 9 -0.000000295 0.000000058 -0.000000052 4 8 0.000000202 0.000000018 0.000000037 5 1 0.000000198 -0.000000110 0.000000049 6 7 0.000000151 0.000000212 0.000000041 7 7 -0.000000080 0.000000235 -0.000000052 8 7 0.000000035 0.000000198 0.000000020 9 7 0.000000006 0.000000004 -0.000000022 10 7 -0.000000157 -0.000000035 -0.000000032 11 6 -0.000000011 0.000000176 -0.000000006 12 6 0.000000180 0.000000193 -0.000000005 13 6 -0.000000011 0.000000215 0.000000005 14 6 0.000000035 0.000000045 0.000000009 15 6 -0.000000071 -0.000000130 -0.000000010 16 6 0.000000000 -0.000000199 -0.000000009 17 6 -0.000000079 -0.000000280 -0.000000008 18 6 -0.000000240 -0.000000292 -0.000000025 19 6 -0.000000355 -0.000000238 -0.000000114 20 6 -0.000000250 -0.000000051 -0.000000055 21 6 -0.000000031 0.000000024 -0.000000003 22 6 0.000000048 0.000000044 0.000000035 23 6 0.000000260 -0.000000002 0.000000069 24 6 0.000000099 0.000000057 -0.000000000 25 6 0.000000046 0.000000014 0.000000014 26 6 0.000000156 0.000000012 0.000000033 27 6 0.000000102 0.000000011 0.000000032 28 6 -0.000000063 -0.000000002 -0.000000011 29 6 -0.000000168 -0.000000036 -0.000000036 30 6 -0.000000111 -0.000000017 -0.000000026 31 6 -0.000000112 -0.000000031 -0.000000024 32 1 -0.000000072 0.000000188 -0.000000008 33 1 0.000000287 0.000000196 0.000000062 34 1 0.000000136 -0.000000201 0.000000038 35 1 -0.000000294 -0.000000413 -0.000000039 36 1 -0.000000157 0.000000031 -0.000000035 37 1 0.000000363 -0.000000006 0.000000092 38 1 0.000000287 0.000000030 0.000000059 39 1 0.000000190 0.000000016 0.000000047 40 1 -0.000000294 -0.000000055 -0.000000062 41 1 -0.000000199 -0.000000042 -0.000000040 42 1 -0.000000114 0.000000258 -0.000000034 43 1 0.000000087 0.000000289 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000413 RMS 0.000000142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000063 RMS 0.000000010 Search for a local minimum. Step number 53 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 47 49 53 Trust test= 0.00D+00 RLast= 1.12D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 0 1 -1 -1 0 0 Eigenvalues --- 0.00143 0.00355 0.00556 0.00607 0.00732 Eigenvalues --- 0.01055 0.01303 0.01478 0.01512 0.01734 Eigenvalues --- 0.01779 0.01893 0.01973 0.01985 0.02010 Eigenvalues --- 0.02015 0.02026 0.02083 0.02094 0.02130 Eigenvalues --- 0.02135 0.02155 0.02163 0.02175 0.02195 Eigenvalues --- 0.02281 0.02326 0.02376 0.02424 0.02560 Eigenvalues --- 0.03138 0.03847 0.04425 0.05105 0.05480 Eigenvalues --- 0.05543 0.05798 0.07079 0.07251 0.07629 Eigenvalues --- 0.07835 0.08346 0.09426 0.12833 0.14801 Eigenvalues --- 0.14956 0.15419 0.15872 0.15955 0.15988 Eigenvalues --- 0.16002 0.16011 0.16049 0.16130 0.16406 Eigenvalues --- 0.17688 0.17891 0.19933 0.21923 0.22041 Eigenvalues --- 0.22967 0.23439 0.23797 0.23906 0.24014 Eigenvalues --- 0.24185 0.24692 0.24852 0.24901 0.24997 Eigenvalues --- 0.25135 0.25347 0.25853 0.26167 0.26507 Eigenvalues --- 0.26905 0.29733 0.31189 0.32351 0.33765 Eigenvalues --- 0.34611 0.35059 0.35176 0.35378 0.35407 Eigenvalues --- 0.35441 0.35487 0.35583 0.35714 0.35901 Eigenvalues --- 0.36077 0.36177 0.37525 0.38652 0.39657 Eigenvalues --- 0.40564 0.40786 0.41707 0.41824 0.42648 Eigenvalues --- 0.44067 0.44555 0.44794 0.44892 0.45063 Eigenvalues --- 0.45918 0.46256 0.46538 0.47210 0.47861 Eigenvalues --- 0.49516 0.51165 0.51752 0.52135 0.52861 Eigenvalues --- 0.53595 0.54499 0.55358 0.56811 0.57367 Eigenvalues --- 0.62588 0.71588 1.25866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-8.35799282D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.43232210D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000573 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 3.39877 0.00000 0.00000 0.00000 0.00000 3.39877 R2 3.23320 0.00000 0.00000 0.00000 0.00000 3.23320 R3 2.54830 -0.00000 0.00000 -0.00000 -0.00000 2.54830 R4 2.58685 0.00000 0.00000 0.00000 0.00000 2.58685 R5 1.83015 0.00000 0.00000 0.00000 0.00000 1.83015 R6 2.69173 0.00000 0.00000 0.00000 0.00000 2.69173 R7 2.58199 -0.00000 0.00000 -0.00000 -0.00000 2.58199 R8 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R9 2.57691 0.00000 0.00000 0.00000 0.00000 2.57691 R10 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R11 2.56284 0.00000 0.00000 0.00000 0.00000 2.56284 R12 2.72967 0.00000 0.00000 0.00000 0.00000 2.72967 R13 2.53453 -0.00000 0.00000 -0.00000 -0.00000 2.53453 R14 2.55201 -0.00000 0.00000 -0.00000 -0.00000 2.55201 R15 2.19831 0.00000 0.00000 -0.00000 -0.00000 2.19831 R16 2.04277 -0.00000 0.00000 -0.00000 -0.00000 2.04277 R17 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 R18 2.94079 -0.00000 0.00000 0.00000 0.00000 2.94079 R19 2.05550 0.00000 0.00000 0.00000 0.00000 2.05550 R20 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R21 2.97514 0.00000 0.00000 -0.00000 -0.00000 2.97514 R22 2.79677 0.00000 0.00000 0.00000 0.00000 2.79677 R23 2.64553 -0.00000 0.00000 0.00000 0.00000 2.64553 R24 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R25 2.62843 -0.00000 0.00000 0.00000 0.00000 2.62843 R26 2.04474 -0.00000 0.00000 -0.00000 -0.00000 2.04474 R27 2.64993 -0.00000 0.00000 -0.00000 -0.00000 2.64993 R28 2.59668 -0.00000 0.00000 -0.00000 -0.00000 2.59668 R29 2.05537 -0.00000 0.00000 -0.00000 -0.00000 2.05537 R30 2.57850 0.00000 0.00000 0.00000 0.00000 2.57850 R31 2.62168 -0.00000 0.00000 -0.00000 -0.00000 2.62168 R32 2.04690 -0.00000 0.00000 0.00000 0.00000 2.04690 R33 2.64032 0.00000 0.00000 0.00000 0.00000 2.64032 R34 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R35 2.78797 0.00000 0.00000 0.00000 0.00000 2.78797 R36 2.65499 0.00000 0.00000 0.00000 0.00000 2.65499 R37 2.65613 -0.00000 0.00000 -0.00000 -0.00000 2.65613 R38 2.62389 0.00000 0.00000 0.00000 0.00000 2.62389 R39 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R40 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R41 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R42 2.65526 0.00000 0.00000 0.00000 0.00000 2.65526 R43 2.70781 -0.00000 0.00000 0.00000 0.00000 2.70781 R44 2.62353 0.00000 0.00000 0.00000 0.00000 2.62353 R45 2.04951 -0.00000 0.00000 0.00000 0.00000 2.04951 R46 2.04758 -0.00000 0.00000 0.00000 0.00000 2.04758 A1 1.54725 -0.00000 0.00000 -0.00000 -0.00000 1.54725 A2 1.89485 0.00000 0.00000 0.00000 0.00000 1.89485 A3 1.78903 0.00000 0.00000 0.00000 0.00000 1.78903 A4 1.78196 -0.00000 0.00000 -0.00000 -0.00000 1.78196 A5 1.91252 -0.00000 0.00000 -0.00000 -0.00000 1.91252 A6 2.10473 0.00000 0.00000 -0.00000 -0.00000 2.10473 A7 2.25873 0.00000 0.00000 0.00000 0.00000 2.25873 A8 1.96730 0.00000 0.00000 -0.00000 -0.00000 1.96730 A9 2.01431 0.00000 0.00000 0.00000 0.00000 2.01431 A10 2.14840 -0.00000 0.00000 0.00000 0.00000 2.14840 A11 2.12046 -0.00000 0.00000 -0.00000 -0.00000 2.12046 A12 1.92682 -0.00000 0.00000 0.00000 0.00000 1.92682 A13 2.21897 0.00000 0.00000 0.00000 0.00000 2.21897 A14 2.13736 -0.00000 0.00000 -0.00000 -0.00000 2.13736 A15 1.95024 -0.00000 0.00000 0.00000 0.00000 1.95024 A16 1.87752 0.00000 0.00000 -0.00000 -0.00000 1.87752 A17 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A18 1.91538 0.00000 0.00000 0.00000 0.00000 1.91538 A19 1.88142 -0.00000 0.00000 -0.00000 -0.00000 1.88142 A20 1.92189 0.00000 0.00000 0.00000 0.00000 1.92189 A21 1.82577 -0.00000 0.00000 -0.00000 -0.00000 1.82577 A22 1.94329 0.00000 0.00000 -0.00000 -0.00000 1.94329 A23 1.95417 0.00000 0.00000 -0.00000 -0.00000 1.95417 A24 1.90527 -0.00000 0.00000 -0.00000 -0.00000 1.90527 A25 1.95387 0.00000 0.00000 -0.00000 -0.00000 1.95387 A26 1.88170 -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 0.000035 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.436820D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.208048 5.309852 7.774258 2 9 0 -0.100078 7.436041 1.226486 3 9 0 2.961878 10.161401 4.845383 4 8 0 2.660666 5.909026 5.050526 5 1 0 1.706641 5.742395 5.046679 6 7 0 4.935980 6.140565 1.563495 7 7 0 4.867225 8.182331 2.562313 8 7 0 4.705168 7.188492 3.481843 9 7 0 1.855293 7.698319 8.789253 10 7 0 -0.101730 9.184264 16.008917 11 6 0 5.005099 7.499260 1.436906 12 6 0 4.737764 5.983898 2.859623 13 6 0 4.390207 7.502693 4.856107 14 6 0 2.875432 7.313026 5.158177 15 6 0 2.032338 8.105174 4.090306 16 6 0 1.286023 7.410455 3.131006 17 6 0 0.620521 8.120957 2.137573 18 6 0 0.623477 9.522936 2.108539 19 6 0 1.399195 10.161455 3.045936 20 6 0 2.110464 9.498373 4.003139 21 6 0 2.509538 7.828008 6.496563 22 6 0 2.180744 7.102601 7.632509 23 6 0 1.777696 5.474001 9.422028 24 6 0 1.639462 6.815317 9.787994 25 6 0 1.272057 7.303367 11.130910 26 6 0 1.173674 6.436040 12.231809 27 6 0 0.820713 6.915169 13.486319 28 6 0 0.559475 8.283926 13.665316 29 6 0 0.660215 9.160173 12.571532 30 6 0 1.013382 8.671800 11.320860 31 6 0 0.194722 8.781863 14.958469 32 1 0 5.166954 7.996427 0.490779 33 1 0 4.606440 5.053355 3.391158 34 1 0 1.267928 6.329258 3.092585 35 1 0 -0.022829 10.040731 1.403437 36 1 0 2.495686 8.903834 6.621719 37 1 0 1.632243 4.600541 10.041297 38 1 0 1.383101 5.377640 12.119434 39 1 0 0.748674 6.239503 14.331495 40 1 0 0.460014 10.216998 12.710466 41 1 0 1.093546 9.341872 10.473144 42 1 0 4.672462 8.538816 5.029109 43 1 0 4.949486 6.843846 5.525605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.260954 0.000000 3 F 5.717001 5.468051 0.000000 4 O 2.825348 4.957496 4.267962 0.000000 5 H 2.806811 4.552641 4.598234 0.968476 0.000000 6 N 6.834125 5.210922 5.552927 4.170138 4.766523 7 N 6.518184 5.197642 3.572041 4.028401 4.702622 8 N 5.309399 5.313972 3.706277 2.877114 3.678461 9 N 2.619051 7.815863 4.779688 4.222354 4.225470 10 N 9.389130 14.885448 11.617443 11.766238 11.631308 11 C 7.264918 5.109903 4.783248 4.591673 5.195851 12 C 5.568432 5.308537 4.954649 3.019933 3.745564 13 C 4.252761 5.774188 3.018107 2.359848 3.215042 14 C 3.361843 4.932239 2.866802 1.424405 1.960966 15 C 4.627765 3.632685 2.379549 2.477879 2.569718 16 C 5.179040 2.355658 3.649012 2.797944 2.574713 17 C 6.495751 1.348500 4.120389 4.188093 3.911535 18 C 7.236112 2.378378 3.655964 5.085840 4.909012 19 C 6.822707 3.603624 2.383272 4.867529 4.860616 20 C 5.636894 4.104816 1.368900 3.779306 3.919109 21 C 2.839808 5.893848 2.894085 2.407561 2.663942 22 C 1.798552 6.808118 4.211235 2.884715 2.959975 23 C 1.710934 8.633803 6.657303 4.480950 4.384150 24 C 2.577760 8.758466 6.113466 4.930296 4.861660 25 C 4.014635 9.999899 7.108566 6.390891 6.296298 26 C 4.712536 11.123830 8.463763 7.352531 7.238183 27 C 6.093388 12.305392 9.475673 8.692546 8.566667 28 C 6.802020 12.485128 9.332078 9.179856 9.058492 29 C 6.343075 11.500467 8.123637 8.434292 8.330643 30 C 5.030737 10.230508 6.924403 7.047237 6.958978 31 C 8.229291 13.800924 10.575196 10.606668 10.477015 32 H 8.307941 5.347609 5.339668 5.606248 6.149037 33 H 5.002963 5.702132 5.559811 2.696611 3.409452 34 H 4.882732 2.564905 4.541705 2.439231 2.086950 35 H 8.242900 2.611837 4.557415 6.129714 5.894062 36 H 3.785207 6.164491 2.225798 3.385962 3.619122 37 H 2.444205 9.420291 7.725841 5.260949 5.124019 38 H 4.423312 11.184505 8.848091 7.203055 7.089541 39 H 6.781695 13.186863 10.500756 9.481631 9.347333 40 H 7.176479 11.829168 8.253602 9.059590 8.961572 41 H 4.978281 9.516177 5.986149 6.606442 6.540538 42 H 4.902590 6.201064 2.364876 3.311129 4.076319 43 H 3.863297 6.658169 3.926762 2.517595 3.458122 6 7 8 9 10 6 N 0.000000 7 N 2.274021 0.000000 8 N 2.198064 1.363640 0.000000 9 N 8.008047 6.934031 6.045686 0.000000 10 N 15.598489 14.370301 13.565285 7.626370 0.000000 11 C 1.366329 1.323682 2.090048 8.001119 15.532625 12 C 1.320523 2.222219 1.356195 6.812371 14.372438 13 C 3.604796 2.439456 1.444480 4.683343 12.140443 14 C 4.306073 3.385475 2.484660 3.791286 11.406296 15 C 4.321527 3.221382 2.890424 4.719850 12.156150 16 C 4.170359 3.707319 3.444257 5.694094 13.073365 17 C 4.782751 4.268333 4.400101 6.778506 13.930774 18 C 5.507739 4.473536 4.898550 7.034098 13.923403 19 C 5.556441 4.022196 4.467436 6.265840 13.086121 20 C 5.020984 3.377525 3.512803 5.119785 12.211928 21 C 5.750673 4.600277 3.783953 2.387737 9.957060 22 C 6.734224 5.838654 4.858819 1.341214 8.927890 23 C 8.495623 7.995995 6.840714 2.313875 7.790083 24 C 8.886208 8.031043 7.021777 1.350466 6.880665 25 C 10.310765 9.333739 8.384967 2.445304 5.405554 26 C 11.316147 10.497191 9.465704 3.729497 4.842101 27 C 12.636818 11.718100 10.735606 4.872998 3.516134 28 C 13.046144 11.909816 11.049429 5.079180 2.596202 29 C 12.189219 10.901356 10.142564 4.227394 3.520903 30 C 10.816658 9.581432 8.790886 2.839984 4.846026 31 C 14.452726 13.261086 12.433660 6.480029 1.163294 32 H 2.155990 2.101345 3.132486 8.939835 16.431148 33 H 2.151970 3.247381 2.139341 6.610906 14.086842 34 H 3.978483 4.082891 3.564326 5.888239 13.298822 35 H 6.310840 5.358104 5.899915 7.972736 14.630783 36 H 6.259099 4.756421 4.205119 2.561557 9.743957 37 H 9.228189 8.901097 7.691995 3.348671 7.722026 38 H 11.163908 10.551965 9.429915 4.086395 5.641205 39 H 13.437453 12.619457 11.587466 5.836883 3.494074 40 H 12.684894 11.249373 10.600031 4.864818 3.501696 41 H 10.217363 8.841178 8.158379 2.473259 5.665537 42 H 4.222740 2.500019 2.053893 4.773004 11.990234 43 H 4.024065 3.252600 2.086968 4.577724 11.869801 11 12 13 14 15 11 C 0.000000 12 C 2.095689 0.000000 13 C 3.474052 2.532485 0.000000 14 C 4.291622 3.243179 1.556202 0.000000 15 C 4.030505 3.651537 2.551270 1.574374 0.000000 16 C 4.087712 3.744760 3.552526 2.577816 1.399956 17 C 4.483522 4.694685 4.688626 3.855052 2.409698 18 C 4.872881 5.478711 5.081217 4.388085 2.814664 19 C 4.762227 5.350957 4.392253 3.841143 2.391625 20 C 4.354413 4.534519 3.147621 2.587475 1.398107 21 C 5.651197 4.646833 2.516712 1.479987 2.468727 22 C 6.820544 5.529040 3.570743 2.578602 3.684343 23 C 8.847598 7.217144 5.638124 4.771527 5.951066 24 C 9.029726 7.634989 5.688813 4.817732 5.855061 25 C 10.389788 9.064564 7.009690 6.184210 7.126783 26 C 11.503921 10.037183 8.116947 7.328121 8.355082 27 C 12.768657 11.363856 9.357726 8.587090 9.548257 28 C 13.035079 11.811487 9.637790 8.870046 9.689278 29 C 12.067168 11.001650 8.728566 7.954682 8.656035 30 C 10.723861 9.627480 7.386663 6.579678 7.323951 31 C 14.408937 13.223082 11.013450 10.265934 11.043175 32 H 1.080985 3.137817 4.461300 5.244303 4.774331 33 H 3.156024 1.079670 2.862183 3.350352 4.053197 34 H 4.251661 3.494754 3.773007 2.796164 2.175694 35 H 5.633849 6.421964 6.151216 5.471596 3.897353 36 H 5.928935 5.263678 2.944451 2.194728 2.694551 37 H 9.685777 7.945714 6.550958 5.722583 6.917863 38 H 11.477654 9.867391 8.143369 7.377796 8.504578 39 H 13.637250 12.148334 10.229340 9.477622 10.488589 40 H 12.455402 11.543716 9.192650 8.444191 9.013277 41 H 10.017438 9.084163 6.767692 5.961561 6.568971 42 H 3.754363 3.352393 1.087726 2.179114 2.835428 43 H 4.141270 2.809234 1.093206 2.157970 3.487232 16 17 18 19 20 16 C 0.000000 17 C 1.390905 0.000000 18 C 2.438644 1.402283 0.000000 19 C 2.754642 2.365395 1.374103 0.000000 20 C 2.408261 2.756364 2.408577 1.364485 0.000000 21 C 3.605317 4.759727 5.068013 4.310993 3.027630 22 C 4.599873 5.802213 6.228752 5.568129 4.349367 23 C 6.600649 7.836372 8.438793 7.922755 6.758008 24 C 6.692877 7.827636 8.205940 7.530585 6.394152 25 C 8.000634 9.053898 9.313986 8.576225 7.505072 26 C 9.153509 10.248831 10.597747 9.915132 8.829863 27 C 10.377588 11.414379 11.674469 10.948726 9.912977 28 C 10.595401 11.529057 11.623181 10.816722 9.860939 29 C 9.621678 10.485659 10.469344 9.606541 8.696836 30 C 8.290901 9.208178 9.259769 8.416786 7.445526 31 C 11.956613 12.844979 12.878421 12.052488 11.144627 32 H 4.730305 4.837096 5.058711 5.041050 4.892305 33 H 4.080290 5.183552 6.122602 6.041381 5.134452 34 H 1.082030 2.131049 3.403416 3.834728 3.403272 35 H 3.408217 2.153692 1.087655 2.175898 3.406397 36 H 3.984790 4.923079 4.925165 3.945900 2.712717 37 H 7.467771 8.711243 9.390220 8.939416 7.789532 38 H 9.215943 10.380023 10.861792 10.257364 9.131470 39 H 11.274344 12.338883 12.656906 11.965314 10.915569 40 H 10.016239 10.779853 10.625879 9.710215 8.891454 41 H 7.594367 8.437780 8.379759 7.478539 6.551304 42 H 4.042767 4.995380 5.088467 4.156947 2.921848 43 H 4.413175 5.643555 6.129291 5.455259 4.174262 21 22 23 24 25 21 C 0.000000 22 C 1.387334 0.000000 23 C 3.825610 2.452991 0.000000 24 C 3.551914 2.240900 1.397200 0.000000 25 C 4.825328 3.620060 2.553924 1.475332 0.000000 26 C 6.051046 4.755214 3.030714 2.516554 1.404960 27 C 7.248593 6.012646 4.417153 3.789186 2.429477 28 C 7.443228 6.357579 5.233090 4.284485 2.809356 29 C 6.488444 5.562334 4.975540 3.769000 2.428471 30 C 5.120968 4.174812 3.796795 2.487606 1.405561 31 C 8.824515 7.773924 6.640778 5.717376 4.242264 32 H 6.569601 7.792348 9.880128 10.013812 11.351782 33 H 4.662535 5.298345 6.674588 7.268216 8.722639 34 H 3.921085 4.694912 6.407276 6.723302 8.097134 35 H 6.103193 7.231161 9.401847 9.136045 10.187916 36 H 1.083171 2.089336 4.485644 3.888486 4.938783 37 H 4.873534 3.516165 1.080548 2.229226 2.936369 38 H 6.236172 4.872804 2.727817 2.751045 2.167472 39 H 8.185973 6.904504 5.074223 4.665669 3.413133 40 H 6.965660 6.200486 5.919976 4.637173 3.412280 41 H 4.484419 3.776975 4.066119 2.674123 2.149424 42 H 2.708673 3.879313 6.088555 5.900553 7.093735 43 H 2.804403 3.488829 5.207576 5.396761 6.719680 26 27 28 29 30 26 C 0.000000 27 C 1.388503 0.000000 28 C 2.418030 1.404914 0.000000 29 C 2.792840 2.429535 1.405106 0.000000 30 C 2.419534 2.795011 2.419287 1.388313 0.000000 31 C 3.727721 2.458381 1.432909 2.461152 3.730216 32 H 12.499316 13.745654 13.959941 12.946412 11.618905 33 H 9.583987 10.941222 11.505340 10.803606 9.427798 34 H 9.140334 10.419837 10.775216 9.911298 8.559019 35 H 11.475150 12.509067 12.400772 11.223559 10.064939 36 H 6.269836 7.340508 7.331130 6.231768 4.932849 37 H 2.894423 4.228979 5.277469 5.304449 4.312241 38 H 1.084757 2.132756 3.393319 3.877436 3.409677 39 H 2.151263 1.084452 2.158532 3.411101 3.879441 40 H 3.877379 3.410883 2.158332 1.084556 2.150548 41 H 3.397526 3.878473 3.405062 2.150354 1.083534 42 H 8.279015 9.433801 9.568998 8.565766 7.279608 43 H 7.706896 8.967989 9.359537 8.567865 7.240119 31 32 33 34 35 31 C 0.000000 32 H 15.318422 0.000000 33 H 12.929335 4.169898 0.000000 34 H 12.164137 4.975063 3.586465 0.000000 35 H 13.615101 5.652077 7.089082 4.277185 0.000000 36 H 8.649319 6.748888 5.451421 4.537689 5.904737 37 H 6.612753 10.734925 7.298988 7.169782 10.341545 38 H 4.589237 12.506047 9.310095 9.077601 11.770882 39 H 2.676482 14.634665 11.661058 11.251257 13.497380 40 H 2.680207 13.281829 11.432653 10.405329 11.318707 41 H 4.608648 10.865104 8.993682 7.973638 9.164840 42 H 10.895018 4.597298 3.851712 4.497013 6.119396 43 H 10.739768 5.169643 2.807027 4.442775 7.206682 36 37 38 39 40 36 H 0.000000 37 H 5.563936 0.000000 38 H 6.625463 2.232624 0.000000 39 H 8.342144 4.676825 2.457340 0.000000 40 H 6.552953 6.327968 4.961934 4.304826 0.000000 41 H 4.122056 4.791337 4.302237 4.962913 2.484516 42 H 2.721764 7.062222 8.431230 10.354581 8.919880 43 H 3.386171 6.035561 7.638550 9.775263 9.118977 41 42 43 41 H 0.000000 42 H 6.564378 0.000000 43 H 6.751781 1.787785 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): 0.3319745 0.0572773 0.0543290 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 2799.1029090099 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2799.0545809315 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27449.chk" B after Tr= -0.000008 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. SCF Done: E(RB3LYP) = -1754.77273048 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000258 0.000000040 0.000000119 2 9 -0.000000013 -0.000000425 -0.000000001 3 9 -0.000000318 0.000000038 -0.000000073 4 8 0.000000197 0.000000007 0.000000046 5 1 0.000000213 -0.000000096 0.000000048 6 7 0.000000156 0.000000172 0.000000011 7 7 -0.000000085 0.000000189 -0.000000015 8 7 0.000000028 0.000000207 -0.000000004 9 7 -0.000000035 0.000000017 0.000000064 10 7 -0.000000160 -0.000000038 -0.000000032 11 6 -0.000000009 0.000000229 -0.000000003 12 6 0.000000171 0.000000215 0.000000068 13 6 0.000000017 0.000000203 -0.000000016 14 6 0.000000029 0.000000023 -0.000000036 15 6 -0.000000071 -0.000000081 -0.000000001 16 6 0.000000011 -0.000000191 0.000000013 17 6 -0.000000079 -0.000000346 -0.000000004 18 6 -0.000000256 -0.000000316 -0.000000067 19 6 -0.000000290 -0.000000128 -0.000000026 20 6 -0.000000226 -0.000000099 -0.000000038 21 6 -0.000000026 0.000000038 -0.000000027 22 6 0.000000072 -0.000000031 -0.000000004 23 6 0.000000256 0.000000060 0.000000051 24 6 0.000000113 -0.000000074 0.000000025 25 6 0.000000053 -0.000000026 0.000000015 26 6 0.000000157 0.000000031 0.000000025 27 6 0.000000112 -0.000000008 -0.000000005 28 6 -0.000000055 -0.000000038 -0.000000013 29 6 -0.000000166 -0.000000026 -0.000000035 30 6 -0.000000111 -0.000000045 -0.000000024 31 6 -0.000000110 -0.000000021 -0.000000018 32 1 -0.000000070 0.000000196 -0.000000038 33 1 0.000000289 0.000000201 0.000000055 34 1 0.000000134 -0.000000208 0.000000036 35 1 -0.000000330 -0.000000386 -0.000000073 36 1 -0.000000158 0.000000059 -0.000000032 37 1 0.000000374 0.000000072 0.000000040 38 1 0.000000269 0.000000071 0.000000063 39 1 0.000000182 0.000000032 0.000000031 40 1 -0.000000290 -0.000000045 -0.000000059 41 1 -0.000000192 -0.000000025 -0.000000045 42 1 -0.000000121 0.000000256 -0.000000031 43 1 0.000000081 0.000000296 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000425 RMS 0.000000143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000090 RMS 0.000000014 Search for a local minimum. Step number 54 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 47 54 Trust test= 0.00D+00 RLast= 1.80D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 0 1 -1 -1 0 0 Eigenvalues --- 0.00123 0.00304 0.00555 0.00610 0.00729 Eigenvalues --- 0.01050 0.01304 0.01484 0.01509 0.01734 Eigenvalues --- 0.01779 0.01894 0.01978 0.01984 0.02010 Eigenvalues --- 0.02017 0.02027 0.02083 0.02094 0.02130 Eigenvalues --- 0.02135 0.02155 0.02162 0.02175 0.02194 Eigenvalues --- 0.02284 0.02323 0.02380 0.02433 0.02561 Eigenvalues --- 0.03220 0.03892 0.04424 0.05116 0.05486 Eigenvalues --- 0.05546 0.05808 0.07079 0.07268 0.07629 Eigenvalues --- 0.07816 0.08276 0.09433 0.12843 0.14733 Eigenvalues --- 0.14869 0.15336 0.15873 0.15960 0.15993 Eigenvalues --- 0.16002 0.16011 0.16048 0.16089 0.16435 Eigenvalues --- 0.17673 0.17936 0.19790 0.22035 0.22049 Eigenvalues --- 0.22973 0.23438 0.23797 0.23950 0.24022 Eigenvalues --- 0.24195 0.24713 0.24853 0.24915 0.24986 Eigenvalues --- 0.25139 0.25430 0.25853 0.26177 0.26524 Eigenvalues --- 0.26986 0.29744 0.31204 0.32464 0.33702 Eigenvalues --- 0.34611 0.34945 0.35071 0.35385 0.35411 Eigenvalues --- 0.35437 0.35495 0.35586 0.35715 0.35910 Eigenvalues --- 0.36091 0.36186 0.37444 0.38848 0.39725 Eigenvalues --- 0.40574 0.40872 0.41699 0.41757 0.42377 Eigenvalues --- 0.44099 0.44407 0.44753 0.44861 0.45057 Eigenvalues --- 0.45838 0.46264 0.46616 0.47293 0.47873 Eigenvalues --- 0.49539 0.51245 0.51761 0.51925 0.52761 Eigenvalues --- 0.53691 0.54706 0.55407 0.56466 0.57734 Eigenvalues --- 0.62458 0.72534 1.25865 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.22572274D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23396277D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000789 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 3.39877 -0.00000 0.00000 -0.00000 -0.00000 3.39877 R2 3.23320 -0.00000 0.00000 -0.00000 -0.00000 3.23320 R3 2.54830 0.00000 0.00000 0.00000 0.00000 2.54830 R4 2.58685 -0.00000 0.00000 -0.00000 -0.00000 2.58685 R5 1.83015 -0.00000 0.00000 0.00000 0.00000 1.83015 R6 2.69173 -0.00000 0.00000 -0.00000 -0.00000 2.69173 R7 2.58199 0.00000 0.00000 0.00000 0.00000 2.58199 R8 2.49543 0.00000 0.00000 0.00000 0.00000 2.49543 R9 2.57691 -0.00000 0.00000 0.00000 0.00000 2.57691 R10 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R11 2.56284 -0.00000 0.00000 -0.00000 -0.00000 2.56284 R12 2.72967 -0.00000 0.00000 0.00000 0.00000 2.72967 R13 2.53453 0.00000 0.00000 0.00000 0.00000 2.53453 R14 2.55201 -0.00000 0.00000 0.00000 0.00000 2.55201 R15 2.19831 0.00000 0.00000 0.00000 0.00000 2.19831 R16 2.04277 0.00000 0.00000 0.00000 0.00000 2.04277 R17 2.04028 -0.00000 0.00000 0.00000 0.00000 2.04028 R18 2.94079 0.00000 0.00000 0.00000 0.00000 2.94079 R19 2.05550 0.00000 0.00000 -0.00000 -0.00000 2.05550 R20 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R21 2.97514 -0.00000 0.00000 0.00000 0.00000 2.97514 R22 2.79677 0.00000 0.00000 0.00000 0.00000 2.79677 R23 2.64553 0.00000 0.00000 -0.00000 -0.00000 2.64553 R24 2.64204 -0.00000 0.00000 0.00000 0.00000 2.64204 R25 2.62843 0.00000 0.00000 -0.00000 -0.00000 2.62843 R26 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R27 2.64993 0.00000 0.00000 0.00000 0.00000 2.64993 R28 2.59668 0.00000 0.00000 0.00000 0.00000 2.59668 R29 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 R30 2.57850 0.00000 0.00000 0.00000 0.00000 2.57850 R31 2.62168 0.00000 0.00000 0.00000 0.00000 2.62168 R32 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R33 2.64032 -0.00000 0.00000 -0.00000 -0.00000 2.64032 R34 2.04194 -0.00000 0.00000 -0.00000 -0.00000 2.04194 R35 2.78797 -0.00000 0.00000 0.00000 0.00000 2.78797 R36 2.65499 -0.00000 0.00000 -0.00000 -0.00000 2.65499 R37 2.65613 -0.00000 0.00000 0.00000 0.00000 2.65613 R38 2.62389 -0.00000 0.00000 -0.00000 -0.00000 2.62389 R39 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R40 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R41 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R42 2.65526 0.00000 0.00000 -0.00000 -0.00000 2.65526 R43 2.70781 0.00000 0.00000 0.00000 0.00000 2.70781 R44 2.62353 0.00000 0.00000 0.00000 0.00000 2.62353 R45 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 A1 1.54725 0.00000 0.00000 0.00000 0.00000 1.54725 A2 1.89485 -0.00000 0.00000 0.00000 0.00000 1.89485 A3 1.78903 -0.00000 0.00000 -0.00000 -0.00000 1.78903 A4 1.78196 0.00000 0.00000 0.00000 0.00000 1.78196 A5 1.91252 0.00000 0.00000 -0.00000 -0.00000 1.91252 A6 2.10473 -0.00000 0.00000 -0.00000 -0.00000 2.10473 A7 2.25873 -0.00000 0.00000 0.00000 0.00000 2.25873 A8 1.96730 -0.00000 0.00000 0.00000 0.00000 1.96730 A9 2.01431 -0.00000 0.00000 -0.00000 -0.00000 2.01431 A10 2.14840 0.00000 0.00000 -0.00000 -0.00000 2.14840 A11 2.12046 0.00000 0.00000 0.00000 0.00000 2.12046 A12 1.92682 -0.00000 0.00000 0.00000 0.00000 1.92682 A13 2.21897 0.00000 0.00000 0.00000 0.00000 2.21897 A14 2.13736 0.00000 0.00000 -0.00000 -0.00000 2.13736 A15 1.95024 -0.00000 0.00000 -0.00000 -0.00000 1.95024 A16 1.87752 0.00000 0.00000 0.00000 0.00000 1.87752 A17 1.91772 0.00000 0.00000 -0.00000 -0.00000 1.91772 A18 1.91538 -0.00000 0.00000 0.00000 0.00000 1.91538 A19 1.88142 0.00000 0.00000 -0.00000 -0.00000 1.88142 A20 1.92189 0.00000 0.00000 0.00000 0.00000 1.92189 A21 1.82577 0.00000 0.00000 -0.00000 -0.00000 1.82577 A22 1.94329 -0.00000 0.00000 0.00000 0.00000 1.94329 A23 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A24 1.90527 0.00000 0.00000 0.00000 0.00000 1.90527 A25 1.95387 -0.00000 0.00000 0.00000 0.00000 1.95387 A26 1.88170 -0.00000 0.00000 -0.00000 -0.00000 1.88170 A27 2.09506 -0.00000 0.00000 -0.00000 -0.00000 2.09506 A28 2.11034 0.00000 0.00000 -0.00000 -0.00000 2.11034 A29 2.07324 0.00000 0.00000 0.00000 0.00000 2.07324 A30 2.08403 0.00000 0.00000 0.00000 0.00000 2.08403 A31 2.12834 -0.00000 0.00000 0.00000 0.00000 2.12835 A32 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A33 2.07007 0.00000 0.00000 0.00000 0.00000 2.07007 A34 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 A35 2.12291 -0.00000 0.00000 -0.00000 -0.00000 2.12291 A36 2.03941 0.00000 0.00000 0.00000 0.00000 2.03941 A37 2.08074 -0.00000 0.00000 -0.00000 -0.00000 2.08074 A38 2.16094 -0.00000 0.00000 0.00000 0.00000 2.16094 A39 2.14960 -0.00000 0.00000 0.00000 0.00000 2.14960 A40 2.07036 -0.00000 0.00000 -0.00000 -0.00000 2.07036 A41 2.11819 -0.00000 0.00000 0.00000 0.00000 2.11819 A42 2.09308 0.00000 0.00000 -0.00000 -0.00000 2.09308 A43 2.23586 -0.00000 0.00000 0.00000 0.00000 2.23586 A44 2.04121 0.00000 0.00000 -0.00000 -0.00000 2.04121 A45 2.00611 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.13989 D101 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D102 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D103 0.00131 -0.00000 0.00000 -0.00000 -0.00000 0.00131 D104 -3.14093 0.00000 0.00000 -0.00000 -0.00000 -3.14093 D105 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D106 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00156 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.673132D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.208053 5.309851 7.774259 2 9 0 -0.100081 7.436035 1.226491 3 9 0 2.961876 10.161401 4.845383 4 8 0 2.660672 5.909026 5.050527 5 1 0 1.706646 5.742393 5.046680 6 7 0 4.935981 6.140568 1.563493 7 7 0 4.867222 8.182334 2.562310 8 7 0 4.705169 7.188495 3.481841 9 7 0 1.855294 7.698319 8.789253 10 7 0 -0.101733 9.184266 16.008915 11 6 0 5.005097 7.499264 1.436904 12 6 0 4.737767 5.983901 2.859621 13 6 0 4.390209 7.502696 4.856105 14 6 0 2.875435 7.313026 5.158177 15 6 0 2.032338 8.105173 4.090307 16 6 0 1.286023 7.410452 3.131008 17 6 0 0.620518 8.120953 2.137576 18 6 0 0.623472 9.522932 2.108542 19 6 0 1.399191 10.161453 3.045938 20 6 0 2.110462 9.498371 4.003140 21 6 0 2.509541 7.828007 6.496563 22 6 0 2.180747 7.102600 7.632509 23 6 0 1.777699 5.474001 9.422029 24 6 0 1.639463 6.815316 9.787994 25 6 0 1.272056 7.303366 11.130910 26 6 0 1.173660 6.436038 12.231806 27 6 0 0.820698 6.915167 13.486316 28 6 0 0.559474 8.283927 13.665315 29 6 0 0.660227 9.160176 12.571533 30 6 0 1.013395 8.671802 11.320862 31 6 0 0.194721 8.781865 14.958467 32 1 0 5.166949 7.996431 0.490776 33 1 0 4.606446 5.053358 3.391157 34 1 0 1.267929 6.329255 3.092588 35 1 0 -0.022836 10.040726 1.403441 36 1 0 2.495689 8.903834 6.621719 37 1 0 1.632246 4.600540 10.041297 38 1 0 1.383076 5.377636 12.119429 39 1 0 0.748649 6.239500 14.331490 40 1 0 0.460036 10.217002 12.710469 41 1 0 1.093569 9.341875 10.473147 42 1 0 4.672463 8.538819 5.029107 43 1 0 4.949490 6.843849 5.525602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.260951 0.000000 3 F 5.717001 5.468051 0.000000 4 O 2.825348 4.957496 4.267962 0.000000 5 H 2.806811 4.552641 4.598234 0.968476 0.000000 6 N 6.834128 5.210924 5.552926 4.170138 4.766523 7 N 6.518186 5.197642 3.572040 4.028401 4.702621 8 N 5.309402 5.313973 3.706276 2.877114 3.678460 9 N 2.619051 7.815860 4.779688 4.222355 4.225470 10 N 9.389130 14.885442 11.617442 11.766238 11.631308 11 C 7.264920 5.109903 4.783247 4.591673 5.195850 12 C 5.568435 5.308539 4.954648 3.019934 3.745564 13 C 4.252763 5.774189 3.018106 2.359848 3.215042 14 C 3.361844 4.932239 2.866802 1.424405 1.960966 15 C 4.627764 3.632685 2.379549 2.477879 2.569718 16 C 5.179038 2.355658 3.649012 2.797944 2.574712 17 C 6.495749 1.348500 4.120389 4.188094 3.911535 18 C 7.236110 2.378378 3.655964 5.085840 4.909012 19 C 6.822705 3.603624 2.383272 4.867529 4.860616 20 C 5.636893 4.104816 1.368900 3.779306 3.919109 21 C 2.839809 5.893847 2.894085 2.407561 2.663942 22 C 1.798552 6.808115 4.211235 2.884715 2.959974 23 C 1.710934 8.633799 6.657303 4.480951 4.384149 24 C 2.577760 8.758461 6.113466 4.930297 4.861660 25 C 4.014635 9.999894 7.108566 6.390892 6.296297 26 C 4.712536 11.123821 8.463764 7.352532 7.238180 27 C 6.093389 12.305383 9.475674 8.692546 8.566665 28 C 6.802021 12.485123 9.332077 9.179857 9.058492 29 C 6.343075 11.500466 8.123635 8.434292 8.330645 30 C 5.030737 10.230507 6.924400 7.047238 6.958979 31 C 8.229291 13.800918 10.575195 10.606668 10.477015 32 H 8.307942 5.347609 5.339667 5.606248 6.149036 33 H 5.002966 5.702134 5.559810 2.696612 3.409453 34 H 4.882731 2.564904 4.541705 2.439231 2.086949 35 H 8.242898 2.611837 4.557415 6.129714 5.894062 36 H 3.785207 6.164490 2.225798 3.385962 3.619122 37 H 2.444205 9.420287 7.725841 5.260949 5.124018 38 H 4.423312 11.184493 8.848094 7.203056 7.089536 39 H 6.781695 13.186851 10.500758 9.481631 9.347329 40 H 7.176479 11.829170 8.253598 9.059590 8.961575 41 H 4.978282 9.516180 5.986145 6.606442 6.540541 42 H 4.902592 6.201065 2.364875 3.311129 4.076319 43 H 3.863300 6.658169 3.926762 2.517594 3.458122 6 7 8 9 10 6 N 0.000000 7 N 2.274021 0.000000 8 N 2.198064 1.363640 0.000000 9 N 8.008048 6.934032 6.045687 0.000000 10 N 15.598490 14.370301 13.565287 7.626370 0.000000 11 C 1.366329 1.323682 2.090048 8.001120 15.532626 12 C 1.320523 2.222219 1.356195 6.812372 14.372440 13 C 3.604796 2.439456 1.444481 4.683345 12.140445 14 C 4.306073 3.385474 2.484661 3.791286 11.406296 15 C 4.321528 3.221381 2.890424 4.719848 12.156147 16 C 4.170360 3.707318 3.444257 5.694091 13.073361 17 C 4.782752 4.268333 4.400102 6.778503 13.930769 18 C 5.507739 4.473536 4.898550 7.034095 13.923397 19 C 5.556441 4.022195 4.467436 6.265838 13.086116 20 C 5.020984 3.377524 3.512803 5.119783 12.211925 21 C 5.750673 4.600277 3.783954 2.387737 9.957060 22 C 6.734225 5.838655 4.858820 1.341215 8.927890 23 C 8.495625 7.995997 6.840717 2.313875 7.790084 24 C 8.886210 8.031044 7.021779 1.350466 6.880665 25 C 10.310767 9.333740 8.384970 2.445304 5.405554 26 C 11.316151 10.497195 9.465709 3.729497 4.842101 27 C 12.636822 11.718104 10.735611 4.872998 3.516134 28 C 13.046145 11.909817 11.049430 5.079180 2.596202 29 C 12.189218 10.901354 10.142563 4.227393 3.520903 30 C 10.816658 9.581429 8.790884 2.839984 4.846026 31 C 14.452728 13.261086 12.433661 6.480029 1.163294 32 H 2.155990 2.101345 3.132486 8.939835 16.431148 33 H 2.151970 3.247381 2.139341 6.610908 14.086845 34 H 3.978484 4.082892 3.564327 5.888236 13.298818 35 H 6.310841 5.358103 5.899915 7.972733 14.630776 36 H 6.259099 4.756420 4.205119 2.561557 9.743957 37 H 9.228191 8.901099 7.691998 3.348671 7.722027 38 H 11.163915 10.551973 9.429923 4.086396 5.641205 39 H 13.437459 12.619463 11.587473 5.836883 3.494074 40 H 12.684891 11.249368 10.600027 4.864817 3.501696 41 H 10.217360 8.841173 8.158374 2.473257 5.665537 42 H 4.222740 2.500020 2.053893 4.773006 11.990235 43 H 4.024065 3.252600 2.086968 4.577727 11.869805 11 12 13 14 15 11 C 0.000000 12 C 2.095689 0.000000 13 C 3.474052 2.532485 0.000000 14 C 4.291622 3.243180 1.556202 0.000000 15 C 4.030505 3.651538 2.551271 1.574374 0.000000 16 C 4.087712 3.744761 3.552526 2.577816 1.399956 17 C 4.483522 4.694686 4.688626 3.855052 2.409698 18 C 4.872880 5.478711 5.081217 4.388085 2.814664 19 C 4.762226 5.350957 4.392253 3.841143 2.391625 20 C 4.354412 4.534519 3.147621 2.587475 1.398107 21 C 5.651196 4.646834 2.516712 1.479987 2.468727 22 C 6.820544 5.529042 3.570745 2.578602 3.684342 23 C 8.847599 7.217146 5.638127 4.771527 5.951064 24 C 9.029728 7.634991 5.688815 4.817732 5.855059 25 C 10.389789 9.064566 7.009692 6.184210 7.126781 26 C 11.503925 10.037188 8.116952 7.328122 8.355079 27 C 12.768660 11.363860 9.357731 8.587091 9.548254 28 C 13.035080 11.811489 9.637792 8.870046 9.689276 29 C 12.067166 11.001649 8.728564 7.954681 8.656033 30 C 10.723860 9.627479 7.386661 6.579677 7.323950 31 C 14.408937 13.223084 11.013452 10.265934 11.043172 32 H 1.080985 3.137817 4.461300 5.244303 4.774331 33 H 3.156024 1.079670 2.862183 3.350353 4.053199 34 H 4.251662 3.494756 3.773008 2.796165 2.175694 35 H 5.633849 6.421965 6.151216 5.471596 3.897353 36 H 5.928934 5.263678 2.944451 2.194728 2.694550 37 H 9.685779 7.945717 6.550960 5.722583 6.917861 38 H 11.477661 9.867399 8.143378 7.377798 8.504575 39 H 13.637255 12.148341 10.229347 9.477623 10.488585 40 H 12.455398 11.543714 9.192646 8.444190 9.013276 41 H 10.017433 9.084159 6.767687 5.961559 6.568970 42 H 3.754363 3.352393 1.087726 2.179114 2.835429 43 H 4.141270 2.809233 1.093206 2.157970 3.487232 16 17 18 19 20 16 C 0.000000 17 C 1.390905 0.000000 18 C 2.438644 1.402283 0.000000 19 C 2.754642 2.365395 1.374103 0.000000 20 C 2.408261 2.756364 2.408577 1.364485 0.000000 21 C 3.605317 4.759726 5.068012 4.310992 3.027629 22 C 4.599871 5.802210 6.228750 5.568127 4.349366 23 C 6.600646 7.836369 8.438789 7.922752 6.758006 24 C 6.692874 7.827632 8.205937 7.530583 6.394151 25 C 8.000630 9.053894 9.313981 8.576222 7.505070 26 C 9.153504 10.248823 10.597740 9.915127 8.829860 27 C 10.377583 11.414371 11.674462 10.948721 9.912974 28 C 10.595398 11.529052 11.623176 10.816718 9.860937 29 C 9.621676 10.485657 10.469342 9.606538 8.696834 30 C 8.290901 9.208177 9.259768 8.416784 7.445524 31 C 11.956609 12.844974 12.878415 12.052483 11.144624 32 H 4.730305 4.837095 5.058711 5.041049 4.892304 33 H 4.080292 5.183553 6.122604 6.041382 5.134453 34 H 1.082030 2.131049 3.403416 3.834728 3.403272 35 H 3.408217 2.153692 1.087655 2.175898 3.406397 36 H 3.984789 4.923079 4.925164 3.945899 2.712716 37 H 7.467768 8.711240 9.390216 8.939413 7.789530 38 H 9.215936 10.380013 10.861783 10.257358 9.131468 39 H 11.274337 12.338874 12.656897 11.965308 10.915566 40 H 10.016239 10.779853 10.625878 9.710213 8.891452 41 H 7.594369 8.437782 8.379761 7.478539 6.551302 42 H 4.042768 4.995380 5.088468 4.156947 2.921849 43 H 4.413175 5.643555 6.129292 5.455259 4.174262 21 22 23 24 25 21 C 0.000000 22 C 1.387334 0.000000 23 C 3.825610 2.452991 0.000000 24 C 3.551915 2.240900 1.397199 0.000000 25 C 4.825328 3.620060 2.553924 1.475332 0.000000 26 C 6.051047 4.755214 3.030714 2.516554 1.404960 27 C 7.248594 6.012646 4.417153 3.789186 2.429477 28 C 7.443227 6.357579 5.233091 4.284486 2.809356 29 C 6.488443 5.562333 4.975540 3.769000 2.428471 30 C 5.120967 4.174811 3.796796 2.487606 1.405561 31 C 8.824515 7.773924 6.640778 5.717376 4.242264 32 H 6.569601 7.792348 9.880129 10.013813 11.351783 33 H 4.662536 5.298347 6.674592 7.268219 8.722642 34 H 3.921084 4.694910 6.407273 6.723299 8.097131 35 H 6.103192 7.231158 9.401843 9.136040 10.187911 36 H 1.083171 2.089337 4.485644 3.888486 4.938783 37 H 4.873534 3.516165 1.080547 2.229226 2.936369 38 H 6.236174 4.872805 2.727816 2.751045 2.167472 39 H 8.185975 6.904505 5.074223 4.665669 3.413133 40 H 6.965658 6.200485 5.919977 4.637173 3.412280 41 H 4.484417 3.776974 4.066120 2.674123 2.149424 42 H 2.708673 3.879314 6.088558 5.900556 7.093737 43 H 2.804404 3.488832 5.207580 5.396765 6.719684 26 27 28 29 30 26 C 0.000000 27 C 1.388503 0.000000 28 C 2.418030 1.404914 0.000000 29 C 2.792840 2.429535 1.405106 0.000000 30 C 2.419534 2.795011 2.419287 1.388313 0.000000 31 C 3.727721 2.458381 1.432909 2.461152 3.730216 32 H 12.499319 13.745657 13.959941 12.946410 11.618903 33 H 9.583993 10.941227 11.505342 10.803606 9.427798 34 H 9.140328 10.419831 10.775213 9.911297 8.559019 35 H 11.475141 12.509058 12.400765 11.223556 10.064937 36 H 6.269837 7.340509 7.331129 6.231767 4.932847 37 H 2.894423 4.228979 5.277470 5.304450 4.312242 38 H 1.084757 2.132756 3.393319 3.877436 3.409677 39 H 2.151263 1.084452 2.158532 3.411101 3.879441 40 H 3.877379 3.410883 2.158332 1.084556 2.150548 41 H 3.397526 3.878473 3.405062 2.150354 1.083534 42 H 8.279021 9.433807 9.568999 8.565764 7.279605 43 H 7.706905 8.967997 9.359541 8.567864 7.240117 31 32 33 34 35 31 C 0.000000 32 H 15.318422 0.000000 33 H 12.929337 4.169898 0.000000 34 H 12.164134 4.975063 3.586468 0.000000 35 H 13.615094 5.652077 7.089084 4.277185 0.000000 36 H 8.649318 6.748887 5.451422 4.537688 5.904737 37 H 6.612754 10.734927 7.298992 7.169780 10.341541 38 H 4.589237 12.506053 9.310103 9.077593 11.770871 39 H 2.676482 14.634669 11.661065 11.251250 13.497368 40 H 2.680207 13.281824 11.432651 10.405330 11.318706 41 H 4.608648 10.865099 8.993680 7.973640 9.164842 42 H 10.895019 4.597298 3.851711 4.497013 6.119397 43 H 10.739771 5.169643 2.807026 4.442776 7.206682 36 37 38 39 40 36 H 0.000000 37 H 5.563936 0.000000 38 H 6.625466 2.232621 0.000000 39 H 8.342145 4.676825 2.457340 0.000000 40 H 6.552951 6.327969 4.961934 4.304826 0.000000 41 H 4.122053 4.791338 4.302237 4.962913 2.484516 42 H 2.721764 7.062224 8.431241 10.354589 8.919874 43 H 3.386171 6.035565 7.638563 9.775273 9.118973 41 42 43 41 H 0.000000 42 H 6.564371 0.000000 43 H 6.751775 1.787785 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): 0.3319744 0.0572773 0.0543290 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 2799.1029402718 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2799.0546121981 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27449.chk" B after Tr= 0.000011 -0.000006 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1754.77273048 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000278 0.000000035 -0.000000018 2 9 0.000000004 -0.000000412 0.000000015 3 9 -0.000000297 0.000000062 -0.000000057 4 8 0.000000153 -0.000000025 0.000000043 5 1 0.000000231 -0.000000103 0.000000049 6 7 0.000000135 0.000000225 0.000000063 7 7 -0.000000067 0.000000209 0.000000017 8 7 -0.000000007 0.000000292 -0.000000007 9 7 0.000000036 -0.000000008 -0.000000088 10 7 -0.000000150 -0.000000038 -0.000000038 11 6 -0.000000012 0.000000138 -0.000000028 12 6 0.000000206 0.000000160 0.000000011 13 6 -0.000000017 0.000000221 -0.000000009 14 6 0.000000001 0.000000106 0.000000052 15 6 -0.000000056 -0.000000071 -0.000000049 16 6 0.000000027 -0.000000214 0.000000032 17 6 -0.000000095 -0.000000256 -0.000000013 18 6 -0.000000249 -0.000000336 -0.000000041 19 6 -0.000000316 -0.000000193 -0.000000050 20 6 -0.000000264 -0.000000138 -0.000000094 21 6 -0.000000003 0.000000006 0.000000025 22 6 0.000000063 0.000000082 0.000000013 23 6 0.000000281 -0.000000046 0.000000035 24 6 0.000000078 0.000000142 0.000000024 25 6 0.000000044 0.000000034 0.000000008 26 6 0.000000152 0.000000009 0.000000043 27 6 0.000000096 0.000000037 0.000000056 28 6 -0.000000059 -0.000000001 -0.000000007 29 6 -0.000000168 -0.000000045 -0.000000042 30 6 -0.000000118 0.000000012 -0.000000018 31 6 -0.000000120 -0.000000033 -0.000000036 32 1 -0.000000073 0.000000194 0.000000001 33 1 0.000000285 0.000000195 0.000000040 34 1 0.000000141 -0.000000195 0.000000034 35 1 -0.000000293 -0.000000407 -0.000000046 36 1 -0.000000161 -0.000000022 -0.000000027 37 1 0.000000355 -0.000000053 0.000000125 38 1 0.000000299 0.000000005 0.000000061 39 1 0.000000197 0.000000012 0.000000046 40 1 -0.000000297 -0.000000070 -0.000000067 41 1 -0.000000206 -0.000000053 -0.000000031 42 1 -0.000000121 0.000000237 -0.000000032 43 1 0.000000085 0.000000303 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000412 RMS 0.000000145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000023 Search for a local minimum. Step number 55 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 47 49 50 55 Trust test= 0.00D+00 RLast= 2.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 0 1 -1 -1 0 0 Eigenvalues --- 0.00188 0.00491 0.00573 0.00592 0.00706 Eigenvalues --- 0.01055 0.01299 0.01483 0.01516 0.01734 Eigenvalues --- 0.01780 0.01892 0.01977 0.01990 0.02011 Eigenvalues --- 0.02012 0.02026 0.02084 0.02097 0.02131 Eigenvalues --- 0.02135 0.02155 0.02163 0.02175 0.02198 Eigenvalues --- 0.02281 0.02328 0.02366 0.02430 0.02567 Eigenvalues --- 0.03407 0.03781 0.04422 0.05127 0.05396 Eigenvalues --- 0.05564 0.05789 0.07047 0.07225 0.07628 Eigenvalues --- 0.07806 0.08359 0.09399 0.12847 0.14696 Eigenvalues --- 0.15092 0.15487 0.15866 0.15960 0.15987 Eigenvalues --- 0.16002 0.16012 0.16051 0.16110 0.16426 Eigenvalues --- 0.17650 0.18065 0.19743 0.21881 0.22040 Eigenvalues --- 0.22971 0.23431 0.23769 0.23924 0.23994 Eigenvalues --- 0.24170 0.24674 0.24838 0.24896 0.25022 Eigenvalues --- 0.25099 0.25322 0.25856 0.26146 0.26529 Eigenvalues --- 0.27037 0.29657 0.30749 0.32445 0.33752 Eigenvalues --- 0.34595 0.35036 0.35200 0.35384 0.35407 Eigenvalues --- 0.35434 0.35515 0.35586 0.35717 0.35898 Eigenvalues --- 0.36118 0.36176 0.37825 0.38441 0.39616 Eigenvalues --- 0.40565 0.40784 0.41649 0.41831 0.42437 Eigenvalues --- 0.43869 0.44597 0.44741 0.44894 0.45052 Eigenvalues --- 0.45894 0.46253 0.46562 0.47140 0.47903 Eigenvalues --- 0.49614 0.51197 0.51675 0.52122 0.52681 Eigenvalues --- 0.53313 0.54685 0.55372 0.56795 0.57317 Eigenvalues --- 0.62606 0.73942 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-4.78867436D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88499975D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000649 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 3.39877 -0.00000 0.00000 -0.00000 -0.00000 3.39877 R2 3.23320 0.00000 0.00000 -0.00000 -0.00000 3.23320 R3 2.54830 -0.00000 0.00000 0.00000 0.00000 2.54830 R4 2.58685 0.00000 0.00000 0.00000 0.00000 2.58685 R5 1.83015 -0.00000 0.00000 0.00000 0.00000 1.83015 R6 2.69173 0.00000 0.00000 0.00000 0.00000 2.69173 R7 2.58199 -0.00000 0.00000 -0.00000 -0.00000 2.58199 R8 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R9 2.57691 -0.00000 0.00000 -0.00000 -0.00000 2.57691 R10 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R11 2.56284 0.00000 0.00000 0.00000 0.00000 2.56284 R12 2.72967 -0.00000 0.00000 -0.00000 -0.00000 2.72967 R13 2.53453 -0.00000 0.00000 0.00000 0.00000 2.53453 R14 2.55201 0.00000 0.00000 -0.00000 -0.00000 2.55201 R15 2.19831 -0.00000 0.00000 -0.00000 -0.00000 2.19831 R16 2.04277 -0.00000 0.00000 -0.00000 -0.00000 2.04277 R17 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 R18 2.94079 -0.00000 0.00000 -0.00000 -0.00000 2.94079 R19 2.05550 -0.00000 0.00000 0.00000 0.00000 2.05550 R20 2.06586 -0.00000 0.00000 0.00000 0.00000 2.06586 R21 2.97514 -0.00000 0.00000 -0.00000 -0.00000 2.97514 R22 2.79677 -0.00000 0.00000 -0.00000 -0.00000 2.79677 R23 2.64553 -0.00000 0.00000 -0.00000 -0.00000 2.64553 R24 2.64204 -0.00000 0.00000 0.00000 0.00000 2.64204 R25 2.62843 0.00000 0.00000 0.00000 0.00000 2.62843 R26 2.04474 -0.00000 0.00000 -0.00000 -0.00000 2.04474 R27 2.64993 -0.00000 0.00000 -0.00000 -0.00000 2.64993 R28 2.59668 -0.00000 0.00000 0.00000 0.00000 2.59668 R29 2.05537 -0.00000 0.00000 -0.00000 -0.00000 2.05537 R30 2.57850 -0.00000 0.00000 0.00000 0.00000 2.57850 R31 2.62168 -0.00000 0.00000 -0.00000 -0.00000 2.62168 R32 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R33 2.64032 0.00000 0.00000 0.00000 0.00000 2.64032 R34 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R35 2.78797 0.00000 0.00000 -0.00000 -0.00000 2.78797 R36 2.65499 0.00000 0.00000 -0.00000 -0.00000 2.65499 R37 2.65613 0.00000 0.00000 -0.00000 -0.00000 2.65613 R38 2.62389 0.00000 0.00000 0.00000 0.00000 2.62389 R39 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R40 2.65490 -0.00000 0.00000 0.00000 0.00000 2.65490 R41 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R42 2.65526 -0.00000 0.00000 0.00000 0.00000 2.65526 R43 2.70781 -0.00000 0.00000 -0.00000 -0.00000 2.70781 R44 2.62353 -0.00000 0.00000 -0.00000 -0.00000 2.62353 R45 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 A1 1.54725 -0.00000 0.00000 -0.00000 -0.00000 1.54725 A2 1.89485 0.00000 0.00000 -0.00000 -0.00000 1.89485 A3 1.78903 0.00000 0.00000 0.00000 0.00000 1.78903 A4 1.78196 -0.00000 0.00000 -0.00000 -0.00000 1.78196 A5 1.91252 0.00000 0.00000 0.00000 0.00000 1.91252 A6 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A7 2.25873 -0.00000 0.00000 0.00000 0.00000 2.25873 A8 1.96730 0.00000 0.00000 -0.00000 -0.00000 1.96730 A9 2.01431 0.00000 0.00000 0.00000 0.00000 2.01431 A10 2.14840 0.00000 0.00000 0.00000 0.00000 2.14840 A11 2.12046 -0.00000 0.00000 -0.00000 -0.00000 2.12046 A12 1.92682 -0.00000 0.00000 -0.00000 -0.00000 1.92682 A13 2.21897 -0.00000 0.00000 -0.00000 -0.00000 2.21897 A14 2.13736 0.00000 0.00000 0.00000 0.00000 2.13736 A15 1.95024 -0.00000 0.00000 -0.00000 -0.00000 1.95024 A16 1.87752 0.00000 0.00000 -0.00000 -0.00000 1.87752 A17 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A18 1.91538 0.00000 0.00000 -0.00000 -0.00000 1.91538 A19 1.88142 0.00000 0.00000 0.00000 0.00000 1.88142 A20 1.92189 -0.00000 0.00000 -0.00000 -0.00000 1.92189 A21 1.82577 0.00000 0.00000 0.00000 0.00000 1.82577 A22 1.94329 -0.00000 0.00000 -0.00000 -0.00000 1.94329 A23 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A24 1.90527 -0.00000 0.00000 -0.00000 -0.00000 1.90527 A25 1.95387 -0.00000 0.00000 -0.00000 -0.00000 1.95387 A26 1.88170 0.00000 0.00000 0.00000 0.00000 1.88170 A27 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A28 2.11034 -0.00000 0.00000 0.00000 0.00000 2.11034 A29 2.07324 -0.00000 0.00000 -0.00000 -0.00000 2.07324 A30 2.08403 -0.00000 0.00000 0.00000 0.00000 2.08403 A31 2.12835 0.00000 0.00000 0.00000 0.00000 2.12835 A32 2.06811 0.00000 0.00000 -0.00000 -0.00000 2.06811 A33 2.07007 -0.00000 0.00000 -0.00000 -0.00000 2.07007 A34 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A35 2.12291 0.00000 0.00000 0.00000 0.00000 2.12291 A36 2.03941 0.00000 0.00000 0.00000 0.00000 2.03941 A37 2.08074 0.00000 0.00000 0.00000 0.00000 2.08074 A38 2.16094 -0.00000 0.00000 -0.00000 -0.00000 2.16094 A39 2.14960 -0.00000 0.00000 -0.00000 -0.00000 2.14960 A40 2.07036 0.00000 0.00000 -0.00000 -0.00000 2.07036 A41 2.11819 -0.00000 0.00000 -0.00000 -0.00000 2.11819 A42 2.09308 0.00000 0.00000 0.00000 0.00000 2.09308 A43 2.23586 -0.00000 0.00000 -0.00000 -0.00000 2.23586 A44 2.04121 0.00000 0.00000 0.00000 0.00000 2.04121 A45 2.00611 0.00000 0.00000 -0.00000 -0.00000 2.00611 A46 1.95891 0.00000 0.00000 0.00000 0.00000 1.95891 A47 2.19214 -0.00000 0.00000 0.00000 0.00000 2.19214 A48 2.13110 -0.00000 0.00000 -0.00000 -0.00000 2.13110 A49 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.10395 0.00000 0.00000 0.00000 0.00000 2.10395 A51 2.23013 0.00000 0.00000 -0.00000 -0.00000 2.23013 A52 2.00223 -0.00000 0.00000 0.00000 0.00000 2.00223 A53 2.09056 0.00000 0.00000 0.00000 0.00000 2.09056 A54 2.19030 0.00000 0.00000 -0.00000 -0.00000 2.19030 A55 2.12524 0.00000 0.00000 -0.00000 -0.00000 2.12524 A56 2.08393 -0.00000 0.00000 0.00000 0.00000 2.08393 A57 2.07401 -0.00000 0.00000 0.00000 0.00000 2.07401 A58 2.10917 -0.00000 0.00000 -0.00000 -0.00000 2.10917 A59 2.10324 0.00000 0.00000 -0.00000 -0.00000 2.10324 A60 2.07072 0.00000 0.00000 0.00000 0.00000 2.07072 A61 2.09274 -0.00000 0.00000 -0.00000 -0.00000 2.09274 A62 2.10138 -0.00000 0.00000 -0.00000 -0.00000 2.10138 A63 2.08905 0.00000 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-3.11932 D63 -3.11872 0.00000 0.00000 0.00000 0.00000 -3.11872 D64 0.08969 -0.00000 0.00000 -0.00000 -0.00000 0.08969 D65 0.08538 -0.00000 0.00000 -0.00000 -0.00000 0.08538 D66 -2.98940 -0.00000 0.00000 -0.00000 -0.00000 -2.98940 D67 -0.03793 0.00000 0.00000 0.00000 0.00000 -0.03793 D68 3.03346 0.00000 0.00000 0.00000 0.00000 3.03346 D69 3.04134 -0.00000 0.00000 0.00000 0.00000 3.04134 D70 -0.03953 -0.00000 0.00000 -0.00000 -0.00000 -0.03953 D71 0.06263 0.00000 0.00000 -0.00000 -0.00000 0.06263 D72 -3.13178 -0.00000 0.00000 -0.00000 -0.00000 -3.13178 D73 -3.07481 0.00000 0.00000 -0.00000 -0.00000 -3.07481 D74 0.01397 0.00000 0.00000 -0.00000 -0.00000 0.01397 D75 0.01017 -0.00000 0.00000 -0.00000 -0.00000 0.01017 D76 3.13749 -0.00000 0.00000 -0.00000 -0.00000 3.13749 D77 -3.11523 -0.00000 0.00000 0.00000 0.00000 -3.11523 D78 0.01209 0.00000 0.00000 0.00000 0.00000 0.01209 D79 -3.02436 0.00000 0.00000 0.00001 0.00001 -3.02435 D80 0.11627 0.00000 0.00000 0.00001 0.00001 0.11628 D81 0.13218 0.00000 0.00000 0.00001 0.00001 0.13219 D82 -3.01038 0.00000 0.00000 0.00001 0.00001 -3.01037 D83 -3.13671 -0.00000 0.00000 0.00000 0.00000 -3.13671 D84 0.01639 0.00000 0.00000 0.00000 0.00000 0.01639 D85 0.00584 -0.00000 0.00000 0.00000 0.00000 0.00584 D86 -3.12425 0.00000 0.00000 0.00000 0.00000 -3.12425 D87 3.13705 -0.00000 0.00000 -0.00000 -0.00000 3.13705 D88 -0.00391 0.00000 0.00000 -0.00000 -0.00000 -0.00391 D89 -0.00548 -0.00000 0.00000 -0.00000 -0.00000 -0.00548 D90 3.13675 0.00000 0.00000 -0.00000 -0.00000 3.13675 D91 -0.00202 0.00000 0.00000 -0.00000 -0.00000 -0.00202 D92 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D93 3.12828 -0.00000 0.00000 -0.00000 -0.00000 3.12828 D94 -0.00935 -0.00000 0.00000 -0.00000 -0.00000 -0.00935 D95 -0.00224 -0.00000 0.00000 -0.00000 -0.00000 -0.00224 D96 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D97 3.13542 -0.00000 0.00000 -0.00000 -0.00000 3.13542 D98 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00414 D99 0.00260 -0.00000 0.00000 0.00000 0.00000 0.00260 D100 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D101 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D102 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 D103 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 D104 -3.14093 -0.00000 0.00000 0.00000 0.00000 -3.14093 D105 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D106 0.00156 -0.00000 0.00000 0.00000 0.00000 0.00156 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.067511D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.208049 5.309852 7.774258 2 9 0 -0.100078 7.436040 1.226486 3 9 0 2.961877 10.161401 4.845383 4 8 0 2.660667 5.909026 5.050526 5 1 0 1.706642 5.742395 5.046679 6 7 0 4.935981 6.140565 1.563495 7 7 0 4.867225 8.182331 2.562313 8 7 0 4.705168 7.188493 3.481843 9 7 0 1.855293 7.698319 8.789253 10 7 0 -0.101730 9.184264 16.008917 11 6 0 5.005100 7.499261 1.436906 12 6 0 4.737765 5.983899 2.859623 13 6 0 4.390207 7.502694 4.856107 14 6 0 2.875432 7.313027 5.158177 15 6 0 2.032338 8.105174 4.090306 16 6 0 1.286023 7.410454 3.131006 17 6 0 0.620520 8.120956 2.137573 18 6 0 0.623476 9.522935 2.108539 19 6 0 1.399194 10.161455 3.045936 20 6 0 2.110463 9.498373 4.003139 21 6 0 2.509539 7.828008 6.496563 22 6 0 2.180745 7.102601 7.632509 23 6 0 1.777696 5.474001 9.422028 24 6 0 1.639462 6.815317 9.787994 25 6 0 1.272057 7.303367 11.130910 26 6 0 1.173671 6.436039 12.231808 27 6 0 0.820711 6.915168 13.486318 28 6 0 0.559475 8.283926 13.665316 29 6 0 0.660218 9.160173 12.571532 30 6 0 1.013385 8.671800 11.320861 31 6 0 0.194723 8.781863 14.958469 32 1 0 5.166955 7.996427 0.490779 33 1 0 4.606440 5.053355 3.391158 34 1 0 1.267929 6.329258 3.092585 35 1 0 -0.022831 10.040730 1.403437 36 1 0 2.495687 8.903834 6.621719 37 1 0 1.632243 4.600541 10.041296 38 1 0 1.383097 5.377639 12.119433 39 1 0 0.748670 6.239502 14.331494 40 1 0 0.460019 10.216998 12.710467 41 1 0 1.093551 9.341872 10.473145 42 1 0 4.672462 8.538817 5.029108 43 1 0 4.949487 6.843847 5.525604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.260953 0.000000 3 F 5.717001 5.468051 0.000000 4 O 2.825347 4.957496 4.267962 0.000000 5 H 2.806812 4.552641 4.598234 0.968476 0.000000 6 N 6.834126 5.210923 5.552927 4.170138 4.766523 7 N 6.518185 5.197642 3.572041 4.028402 4.702622 8 N 5.309400 5.313972 3.706277 2.877114 3.678460 9 N 2.619051 7.815863 4.779688 4.222354 4.225471 10 N 9.389130 14.885448 11.617443 11.766238 11.631309 11 C 7.264918 5.109904 4.783248 4.591673 5.195850 12 C 5.568433 5.308538 4.954649 3.019933 3.745563 13 C 4.252761 5.774188 3.018106 2.359848 3.215042 14 C 3.361843 4.932239 2.866802 1.424405 1.960966 15 C 4.627764 3.632685 2.379549 2.477879 2.569718 16 C 5.179039 2.355658 3.649012 2.797944 2.574712 17 C 6.495750 1.348500 4.120389 4.188093 3.911535 18 C 7.236111 2.378378 3.655964 5.085840 4.909011 19 C 6.822707 3.603624 2.383272 4.867530 4.860616 20 C 5.636894 4.104816 1.368900 3.779306 3.919109 21 C 2.839808 5.893848 2.894085 2.407561 2.663942 22 C 1.798552 6.808117 4.211235 2.884715 2.959975 23 C 1.710934 8.633802 6.657303 4.480950 4.384150 24 C 2.577760 8.758465 6.113466 4.930296 4.861661 25 C 4.014635 9.999899 7.108566 6.390891 6.296298 26 C 4.712536 11.123828 8.463763 7.352531 7.238183 27 C 6.093388 12.305391 9.475673 8.692546 8.566667 28 C 6.802020 12.485128 9.332077 9.179856 9.058492 29 C 6.343075 11.500467 8.123637 8.434292 8.330644 30 C 5.030736 10.230508 6.924402 7.047237 6.958978 31 C 8.229291 13.800924 10.575196 10.606668 10.477015 32 H 8.307941 5.347610 5.339668 5.606248 6.149037 33 H 5.002963 5.702132 5.559810 2.696611 3.409451 34 H 4.882732 2.564904 4.541705 2.439231 2.086949 35 H 8.242899 2.611837 4.557415 6.129714 5.894062 36 H 3.785207 6.164491 2.225798 3.385962 3.619122 37 H 2.444205 9.420290 7.725841 5.260948 5.124019 38 H 4.423312 11.184503 8.848092 7.203055 7.089540 39 H 6.781695 13.186861 10.500756 9.481630 9.347333 40 H 7.176479 11.829169 8.253601 9.059590 8.961573 41 H 4.978281 9.516178 5.986148 6.606442 6.540539 42 H 4.902591 6.201064 2.364876 3.311129 4.076319 43 H 3.863297 6.658169 3.926762 2.517595 3.458122 6 7 8 9 10 6 N 0.000000 7 N 2.274021 0.000000 8 N 2.198064 1.363640 0.000000 9 N 8.008047 6.934031 6.045686 0.000000 10 N 15.598489 14.370301 13.565285 7.626370 0.000000 11 C 1.366329 1.323682 2.090048 8.001120 15.532625 12 C 1.320523 2.222219 1.356195 6.812371 14.372438 13 C 3.604796 2.439456 1.444480 4.683343 12.140443 14 C 4.306073 3.385475 2.484660 3.791286 11.406296 15 C 4.321528 3.221382 2.890424 4.719850 12.156150 16 C 4.170359 3.707319 3.444257 5.694093 13.073364 17 C 4.782751 4.268334 4.400101 6.778505 13.930773 18 C 5.507739 4.473537 4.898550 7.034098 13.923402 19 C 5.556442 4.022196 4.467436 6.265840 13.086120 20 C 5.020984 3.377526 3.512803 5.119785 12.211927 21 C 5.750673 4.600277 3.783953 2.387737 9.957060 22 C 6.734224 5.838654 4.858819 1.341215 8.927890 23 C 8.495623 7.995995 6.840714 2.313875 7.790083 24 C 8.886209 8.031043 7.021777 1.350466 6.880665 25 C 10.310765 9.333739 8.384968 2.445304 5.405554 26 C 11.316147 10.497191 9.465704 3.729497 4.842101 27 C 12.636818 11.718101 10.735606 4.872998 3.516134 28 C 13.046144 11.909816 11.049429 5.079180 2.596202 29 C 12.189219 10.901356 10.142564 4.227393 3.520903 30 C 10.816658 9.581431 8.790885 2.839984 4.846026 31 C 14.452726 13.261086 12.433660 6.480029 1.163294 32 H 2.155990 2.101345 3.132486 8.939835 16.431148 33 H 2.151970 3.247381 2.139341 6.610906 14.086842 34 H 3.978483 4.082892 3.564326 5.888238 13.298821 35 H 6.310841 5.358104 5.899915 7.972736 14.630783 36 H 6.259099 4.756421 4.205119 2.561557 9.743957 37 H 9.228189 8.901097 7.691996 3.348671 7.722026 38 H 11.163909 10.551966 9.429916 4.086395 5.641205 39 H 13.437454 12.619458 11.587467 5.836883 3.494074 40 H 12.684893 11.249372 10.600030 4.864817 3.501696 41 H 10.217362 8.841177 8.158378 2.473259 5.665537 42 H 4.222740 2.500019 2.053893 4.773004 11.990234 43 H 4.024065 3.252600 2.086968 4.577724 11.869802 11 12 13 14 15 11 C 0.000000 12 C 2.095689 0.000000 13 C 3.474052 2.532485 0.000000 14 C 4.291622 3.243179 1.556202 0.000000 15 C 4.030505 3.651537 2.551270 1.574374 0.000000 16 C 4.087712 3.744760 3.552526 2.577816 1.399956 17 C 4.483523 4.694685 4.688626 3.855052 2.409698 18 C 4.872881 5.478711 5.081217 4.388085 2.814664 19 C 4.762228 5.350957 4.392253 3.841143 2.391625 20 C 4.354414 4.534519 3.147621 2.587475 1.398107 21 C 5.651197 4.646833 2.516712 1.479987 2.468727 22 C 6.820544 5.529040 3.570743 2.578602 3.684343 23 C 8.847598 7.217144 5.638124 4.771527 5.951065 24 C 9.029727 7.634989 5.688813 4.817732 5.855060 25 C 10.389788 9.064564 7.009690 6.184210 7.126783 26 C 11.503921 10.037184 8.116947 7.328121 8.355081 27 C 12.768657 11.363856 9.357727 8.587090 9.548257 28 C 13.035079 11.811487 9.637790 8.870046 9.689278 29 C 12.067167 11.001649 8.728565 7.954682 8.656035 30 C 10.723861 9.627480 7.386663 6.579678 7.323951 31 C 14.408937 13.223082 11.013450 10.265934 11.043174 32 H 1.080985 3.137817 4.461300 5.244303 4.774332 33 H 3.156024 1.079670 2.862183 3.350352 4.053197 34 H 4.251662 3.494754 3.773007 2.796164 2.175694 35 H 5.633850 6.421964 6.151216 5.471596 3.897353 36 H 5.928935 5.263678 2.944451 2.194728 2.694551 37 H 9.685777 7.945715 6.550958 5.722583 6.917862 38 H 11.477655 9.867392 8.143370 7.377796 8.504578 39 H 13.637250 12.148335 10.229341 9.477622 10.488588 40 H 12.455402 11.543715 9.192649 8.444191 9.013277 41 H 10.017437 9.084162 6.767691 5.961560 6.568971 42 H 3.754363 3.352393 1.087726 2.179114 2.835428 43 H 4.141270 2.809234 1.093206 2.157970 3.487232 16 17 18 19 20 16 C 0.000000 17 C 1.390905 0.000000 18 C 2.438644 1.402283 0.000000 19 C 2.754642 2.365395 1.374103 0.000000 20 C 2.408261 2.756364 2.408577 1.364485 0.000000 21 C 3.605317 4.759727 5.068013 4.310993 3.027630 22 C 4.599873 5.802212 6.228751 5.568129 4.349366 23 C 6.600648 7.836371 8.438792 7.922754 6.758007 24 C 6.692876 7.827635 8.205940 7.530585 6.394152 25 C 8.000633 9.053898 9.313985 8.576225 7.505072 26 C 9.153508 10.248830 10.597746 9.915131 8.829862 27 C 10.377587 11.414378 11.674468 10.948726 9.912976 28 C 10.595401 11.529057 11.623181 10.816722 9.860939 29 C 9.621678 10.485659 10.469344 9.606540 8.696836 30 C 8.290901 9.208178 9.259769 8.416786 7.445526 31 C 11.956612 12.844978 12.878420 12.052487 11.144626 32 H 4.730306 4.837097 5.058713 5.041051 4.892305 33 H 4.080290 5.183552 6.122602 6.041382 5.134452 34 H 1.082030 2.131049 3.403416 3.834729 3.403272 35 H 3.408217 2.153692 1.087655 2.175898 3.406397 36 H 3.984790 4.923079 4.925165 3.945900 2.712717 37 H 7.467770 8.711243 9.390219 8.939415 7.789531 38 H 9.215942 10.380021 10.861790 10.257363 9.131469 39 H 11.274343 12.338882 12.656904 11.965313 10.915569 40 H 10.016239 10.779853 10.625879 9.710215 8.891454 41 H 7.594368 8.437781 8.379760 7.478540 6.551304 42 H 4.042767 4.995380 5.088467 4.156947 2.921849 43 H 4.413175 5.643555 6.129291 5.455259 4.174262 21 22 23 24 25 21 C 0.000000 22 C 1.387334 0.000000 23 C 3.825610 2.452991 0.000000 24 C 3.551914 2.240900 1.397200 0.000000 25 C 4.825328 3.620060 2.553924 1.475332 0.000000 26 C 6.051047 4.755214 3.030714 2.516554 1.404960 27 C 7.248593 6.012646 4.417153 3.789186 2.429477 28 C 7.443228 6.357579 5.233090 4.284485 2.809356 29 C 6.488444 5.562334 4.975540 3.769000 2.428471 30 C 5.120968 4.174812 3.796795 2.487606 1.405561 31 C 8.824515 7.773924 6.640778 5.717376 4.242264 32 H 6.569602 7.792348 9.880128 10.013812 11.351782 33 H 4.662535 5.298345 6.674588 7.268217 8.722639 34 H 3.921085 4.694912 6.407275 6.723302 8.097133 35 H 6.103193 7.231160 9.401846 9.136044 10.187916 36 H 1.083171 2.089336 4.485644 3.888486 4.938783 37 H 4.873534 3.516165 1.080547 2.229226 2.936369 38 H 6.236173 4.872804 2.727817 2.751045 2.167471 39 H 8.185974 6.904504 5.074223 4.665669 3.413133 40 H 6.965659 6.200486 5.919977 4.637173 3.412280 41 H 4.484419 3.776975 4.066119 2.674123 2.149424 42 H 2.708673 3.879313 6.088556 5.900554 7.093735 43 H 2.804403 3.488830 5.207576 5.396762 6.719680 26 27 28 29 30 26 C 0.000000 27 C 1.388503 0.000000 28 C 2.418030 1.404914 0.000000 29 C 2.792840 2.429535 1.405106 0.000000 30 C 2.419534 2.795011 2.419287 1.388313 0.000000 31 C 3.727721 2.458381 1.432909 2.461152 3.730216 32 H 12.499316 13.745654 13.959941 12.946412 11.618905 33 H 9.583988 10.941223 11.505340 10.803606 9.427798 34 H 9.140333 10.419836 10.775216 9.911298 8.559019 35 H 11.475149 12.509065 12.400771 11.223559 10.064939 36 H 6.269836 7.340508 7.331130 6.231768 4.932848 37 H 2.894423 4.228979 5.277469 5.304449 4.312241 38 H 1.084757 2.132756 3.393319 3.877436 3.409677 39 H 2.151263 1.084452 2.158532 3.411101 3.879441 40 H 3.877379 3.410884 2.158332 1.084556 2.150548 41 H 3.397526 3.878473 3.405062 2.150354 1.083534 42 H 8.279016 9.433802 9.568998 8.565766 7.279607 43 H 7.706897 8.967990 9.359537 8.567864 7.240118 31 32 33 34 35 31 C 0.000000 32 H 15.318422 0.000000 33 H 12.929335 4.169898 0.000000 34 H 12.164137 4.975064 3.586465 0.000000 35 H 13.615100 5.652078 7.089083 4.277185 0.000000 36 H 8.649318 6.748888 5.451421 4.537689 5.904737 37 H 6.612753 10.734925 7.298988 7.169782 10.341544 38 H 4.589237 12.506048 9.310096 9.077600 11.770880 39 H 2.676482 14.634666 11.661059 11.251256 13.497378 40 H 2.680207 13.281828 11.432652 10.405330 11.318707 41 H 4.608648 10.865103 8.993681 7.973638 9.164841 42 H 10.895018 4.597298 3.851712 4.497013 6.119396 43 H 10.739768 5.169643 2.807027 4.442775 7.206682 36 37 38 39 40 36 H 0.000000 37 H 5.563936 0.000000 38 H 6.625464 2.232623 0.000000 39 H 8.342144 4.676825 2.457340 0.000000 40 H 6.552953 6.327968 4.961934 4.304826 0.000000 41 H 4.122056 4.791337 4.302237 4.962913 2.484516 42 H 2.721764 7.062222 8.431232 10.354583 8.919879 43 H 3.386170 6.035562 7.638552 9.775264 9.118976 41 42 43 41 H 0.000000 42 H 6.564376 0.000000 43 H 6.751780 1.787785 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): 0.3319744 0.0572773 0.0543290 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 2799.1029119338 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 2799.0545838579 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27449.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. SCF Done: E(RB3LYP) = -1754.77273048 A.U. after 5 cycles NFock= 5 Conv=0.10D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000284 0.000000030 0.000000022 2 9 0.000000001 -0.000000410 0.000000020 3 9 -0.000000331 0.000000023 -0.000000084 4 8 0.000000175 0.000000014 0.000000037 5 1 0.000000232 -0.000000092 0.000000052 6 7 0.000000146 0.000000176 0.000000032 7 7 -0.000000092 0.000000207 -0.000000038 8 7 0.000000052 0.000000212 -0.000000003 9 7 -0.000000007 0.000000003 -0.000000042 10 7 -0.000000156 -0.000000038 -0.000000038 11 6 -0.000000002 0.000000223 -0.000000009 12 6 0.000000174 0.000000195 0.000000042 13 6 -0.000000006 0.000000215 -0.000000005 14 6 0.000000019 0.000000004 0.000000046 15 6 -0.000000068 -0.000000033 -0.000000027 16 6 -0.000000012 -0.000000217 -0.000000003 17 6 -0.000000086 -0.000000285 -0.000000021 18 6 -0.000000239 -0.000000313 -0.000000044 19 6 -0.000000316 -0.000000228 -0.000000041 20 6 -0.000000222 -0.000000060 -0.000000052 21 6 -0.000000037 0.000000028 0.000000002 22 6 0.000000070 0.000000045 0.000000012 23 6 0.000000253 0.000000019 0.000000058 24 6 0.000000108 0.000000030 0.000000053 25 6 0.000000049 0.000000018 -0.000000007 26 6 0.000000155 0.000000016 0.000000050 27 6 0.000000097 0.000000026 0.000000037 28 6 -0.000000055 -0.000000015 -0.000000023 29 6 -0.000000166 -0.000000041 -0.000000031 30 6 -0.000000122 -0.000000009 -0.000000014 31 6 -0.000000114 -0.000000028 -0.000000023 32 1 -0.000000072 0.000000192 -0.000000023 33 1 0.000000289 0.000000205 0.000000053 34 1 0.000000141 -0.000000209 0.000000038 35 1 -0.000000306 -0.000000401 -0.000000050 36 1 -0.000000156 0.000000025 -0.000000040 37 1 0.000000360 -0.000000010 0.000000098 38 1 0.000000284 0.000000021 0.000000055 39 1 0.000000186 0.000000020 0.000000038 40 1 -0.000000289 -0.000000062 -0.000000063 41 1 -0.000000193 -0.000000038 -0.000000040 42 1 -0.000000118 0.000000247 -0.000000032 43 1 0.000000086 0.000000298 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000410 RMS 0.000000142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000037 RMS 0.000000008 Search for a local minimum. Step number 56 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 47 49 56 DE= 9.55D-12 DEPred=-1.07D-12 R=-8.95D+00 Trust test=-8.95D+00 RLast= 2.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 0 1 -1 -1 0 0 Eigenvalues --- 0.00150 0.00365 0.00558 0.00614 0.00728 Eigenvalues --- 0.01054 0.01303 0.01477 0.01511 0.01734 Eigenvalues --- 0.01779 0.01897 0.01974 0.01987 0.02010 Eigenvalues --- 0.02018 0.02029 0.02083 0.02096 0.02131 Eigenvalues --- 0.02134 0.02154 0.02163 0.02175 0.02194 Eigenvalues --- 0.02282 0.02323 0.02378 0.02429 0.02566 Eigenvalues --- 0.03289 0.03898 0.04437 0.05111 0.05497 Eigenvalues --- 0.05553 0.05793 0.07061 0.07238 0.07639 Eigenvalues --- 0.07843 0.08356 0.09440 0.12842 0.14781 Eigenvalues --- 0.14850 0.15402 0.15876 0.15951 0.15990 Eigenvalues --- 0.16002 0.16012 0.16051 0.16124 0.16454 Eigenvalues --- 0.17660 0.17880 0.19888 0.21930 0.22042 Eigenvalues --- 0.22969 0.23430 0.23784 0.23925 0.24010 Eigenvalues --- 0.24168 0.24659 0.24847 0.24896 0.25017 Eigenvalues --- 0.25105 0.25375 0.25853 0.26185 0.26539 Eigenvalues --- 0.27111 0.29696 0.30872 0.32382 0.33701 Eigenvalues --- 0.34603 0.35051 0.35161 0.35382 0.35408 Eigenvalues --- 0.35435 0.35501 0.35588 0.35738 0.35904 Eigenvalues --- 0.36107 0.36198 0.37560 0.38447 0.39611 Eigenvalues --- 0.40559 0.40849 0.41705 0.41801 0.42232 Eigenvalues --- 0.43897 0.44565 0.44713 0.44900 0.45082 Eigenvalues --- 0.45913 0.46260 0.46585 0.47160 0.47913 Eigenvalues --- 0.49574 0.51280 0.51718 0.51978 0.52813 Eigenvalues --- 0.53548 0.54793 0.55342 0.55924 0.57391 Eigenvalues --- 0.62546 0.70296 1.25890 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-4.30880425D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50420978D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.39877 -0.00000 0.00000 0.00000 0.00000 3.39877 R2 3.23320 0.00000 0.00000 0.00000 0.00000 3.23320 R3 2.54830 -0.00000 0.00000 -0.00000 -0.00000 2.54830 R4 2.58685 -0.00000 0.00000 -0.00000 -0.00000 2.58685 R5 1.83015 -0.00000 0.00000 -0.00000 -0.00000 1.83015 R6 2.69173 -0.00000 0.00000 -0.00000 -0.00000 2.69173 R7 2.58199 0.00000 0.00000 0.00000 0.00000 2.58199 R8 2.49543 0.00000 0.00000 -0.00000 -0.00000 2.49543 R9 2.57691 0.00000 0.00000 0.00000 0.00000 2.57691 R10 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R11 2.56284 -0.00000 0.00000 0.00000 0.00000 2.56284 R12 2.72967 0.00000 0.00000 0.00000 0.00000 2.72967 R13 2.53453 -0.00000 0.00000 -0.00000 -0.00000 2.53453 R14 2.55201 0.00000 0.00000 0.00000 0.00000 2.55201 R15 2.19831 -0.00000 0.00000 -0.00000 -0.00000 2.19831 R16 2.04277 0.00000 0.00000 0.00000 0.00000 2.04277 R17 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 R18 2.94079 0.00000 0.00000 0.00000 0.00000 2.94079 R19 2.05550 -0.00000 0.00000 -0.00000 -0.00000 2.05550 R20 2.06586 -0.00000 0.00000 0.00000 0.00000 2.06586 R21 2.97514 0.00000 0.00000 0.00000 0.00000 2.97514 R22 2.79677 -0.00000 0.00000 -0.00000 -0.00000 2.79677 R23 2.64553 0.00000 0.00000 0.00000 0.00000 2.64553 R24 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R25 2.62843 0.00000 0.00000 0.00000 0.00000 2.62843 R26 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R27 2.64993 -0.00000 0.00000 -0.00000 -0.00000 2.64993 R28 2.59668 -0.00000 0.00000 -0.00000 -0.00000 2.59668 R29 2.05537 -0.00000 0.00000 -0.00000 -0.00000 2.05537 R30 2.57850 -0.00000 0.00000 -0.00000 -0.00000 2.57850 R31 2.62168 -0.00000 0.00000 -0.00000 -0.00000 2.62168 R32 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R33 2.64032 0.00000 0.00000 0.00000 0.00000 2.64032 R34 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R35 2.78797 0.00000 0.00000 -0.00000 -0.00000 2.78797 R36 2.65499 0.00000 0.00000 0.00000 0.00000 2.65499 R37 2.65613 0.00000 0.00000 0.00000 0.00000 2.65613 R38 2.62389 0.00000 0.00000 0.00000 0.00000 2.62389 R39 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R40 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R41 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R42 2.65526 -0.00000 0.00000 -0.00000 -0.00000 2.65526 R43 2.70781 -0.00000 0.00000 -0.00000 -0.00000 2.70781 R44 2.62353 -0.00000 0.00000 -0.00000 -0.00000 2.62353 R45 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R46 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 A1 1.54725 0.00000 0.00000 -0.00000 -0.00000 1.54725 A2 1.89485 -0.00000 0.00000 -0.00000 -0.00000 1.89485 A3 1.78903 0.00000 0.00000 0.00000 0.00000 1.78903 A4 1.78196 0.00000 0.00000 0.00000 0.00000 1.78196 A5 1.91252 0.00000 0.00000 -0.00000 -0.00000 1.91252 A6 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A7 2.25873 -0.00000 0.00000 -0.00000 -0.00000 2.25873 A8 1.96730 0.00000 0.00000 0.00000 0.00000 1.96730 A9 2.01431 -0.00000 0.00000 -0.00000 -0.00000 2.01431 A10 2.14840 0.00000 0.00000 0.00000 0.00000 2.14840 A11 2.12046 0.00000 0.00000 0.00000 0.00000 2.12046 A12 1.92682 -0.00000 0.00000 0.00000 0.00000 1.92682 A13 2.21897 0.00000 0.00000 -0.00000 -0.00000 2.21897 A14 2.13736 0.00000 0.00000 0.00000 0.00000 2.13736 A15 1.95024 0.00000 0.00000 0.00000 0.00000 1.95024 A16 1.87752 -0.00000 0.00000 0.00000 0.00000 1.87752 A17 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A18 1.91538 -0.00000 0.00000 0.00000 0.00000 1.91538 A19 1.88142 0.00000 0.00000 0.00000 0.00000 1.88142 A20 1.92189 -0.00000 0.00000 -0.00000 -0.00000 1.92189 A21 1.82577 0.00000 0.00000 0.00000 0.00000 1.82577 A22 1.94329 0.00000 0.00000 -0.00000 -0.00000 1.94329 A23 1.95417 -0.00000 0.00000 0.00000 0.00000 1.95417 A24 1.90527 -0.00000 0.00000 -0.00000 -0.00000 1.90527 A25 1.95387 0.00000 0.00000 0.00000 0.00000 1.95387 A26 1.88170 0.00000 0.00000 -0.00000 -0.00000 1.88170 A27 2.09506 0.00000 0.00000 -0.00000 -0.00000 2.09506 A28 2.11034 -0.00000 0.00000 -0.00000 -0.00000 2.11034 A29 2.07324 0.00000 0.00000 0.00000 0.00000 2.07324 A30 2.08403 -0.00000 0.00000 -0.00000 -0.00000 2.08403 A31 2.12835 -0.00000 0.00000 -0.00000 -0.00000 2.12834 A32 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A33 2.07007 0.00000 0.00000 0.00000 0.00000 2.07007 A34 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 A35 2.12291 -0.00000 0.00000 -0.00000 -0.00000 2.12291 A36 2.03941 0.00000 0.00000 -0.00000 -0.00000 2.03941 A37 2.08074 0.00000 0.00000 0.00000 0.00000 2.08074 A38 2.16094 -0.00000 0.00000 -0.00000 -0.00000 2.16094 A39 2.14960 0.00000 0.00000 0.00000 0.00000 2.14960 A40 2.07036 -0.00000 0.00000 0.00000 0.00000 2.07036 A41 2.11819 0.00000 0.00000 0.00000 0.00000 2.11819 A42 2.09308 -0.00000 0.00000 -0.00000 -0.00000 2.09308 A43 2.23586 -0.00000 0.00000 -0.00000 -0.00000 2.23586 A44 2.04121 0.00000 0.00000 -0.00000 -0.00000 2.04121 A45 2.00611 0.00000 0.00000 0.00000 0.00000 2.00611 A46 1.95891 0.00000 0.00000 0.00000 0.00000 1.95891 A47 2.19214 -0.00000 0.00000 -0.00000 -0.00000 2.19214 A48 2.13110 0.00000 0.00000 0.00000 0.00000 2.13110 A49 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.10395 0.00000 0.00000 -0.00000 -0.00000 2.10395 A51 2.23013 0.00000 0.00000 0.00000 0.00000 2.23013 A52 2.00223 -0.00000 0.00000 -0.00000 -0.00000 2.00223 A53 2.09056 0.00000 0.00000 0.00000 0.00000 2.09056 A54 2.19030 0.00000 0.00000 0.00000 0.00000 2.19030 A55 2.12524 0.00000 0.00000 -0.00000 -0.00000 2.12524 A56 2.08393 0.00000 0.00000 0.00000 0.00000 2.08393 A57 2.07401 -0.00000 0.00000 -0.00000 -0.00000 2.07401 A58 2.10917 -0.00000 0.00000 -0.00000 -0.00000 2.10917 A59 2.10324 0.00000 0.00000 -0.00000 -0.00000 2.10324 A60 2.07072 0.00000 0.00000 0.00000 0.00000 2.07072 A61 2.09274 -0.00000 0.00000 -0.00000 -0.00000 2.09274 A62 2.10138 -0.00000 0.00000 -0.00000 -0.00000 2.10138 A63 2.08905 0.00000 0.00000 0.00000 0.00000 2.08905 A64 2.08870 0.00000 0.00000 0.00000 0.00000 2.08870 A65 2.09540 -0.00000 0.00000 -0.00000 -0.00000 2.09540 A66 2.09908 -0.00000 0.00000 -0.00000 -0.00000 2.09908 A67 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A68 2.08831 -0.00000 0.00000 -0.00000 -0.00000 2.08831 A69 2.10034 -0.00000 0.00000 -0.00000 -0.00000 2.10034 A70 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A71 2.07457 -0.00000 0.00000 -0.00000 -0.00000 2.07457 A72 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A73 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 A74 3.14108 -0.00000 0.00000 -0.00000 -0.00000 3.14108 D1 -0.00486 0.00000 0.00000 -0.00000 -0.00000 -0.00486 D2 3.08840 0.00000 0.00000 0.00000 0.00000 3.08840 D3 -0.00283 -0.00000 0.00000 -0.00000 -0.00000 -0.00283 D4 3.12390 -0.00000 0.00000 -0.00000 -0.00000 3.12390 D5 -2.94009 0.00000 0.00000 -0.00000 -0.00000 -2.94009 D6 -0.88446 -0.00000 0.00000 -0.00000 -0.00000 -0.88446 D7 1.22355 -0.00000 0.00000 -0.00000 -0.00000 1.22355 D8 0.00322 -0.00000 0.00000 -0.00000 -0.00000 0.00322 D9 3.13833 0.00000 0.00000 0.00000 0.00000 3.13833 D10 -0.01178 0.00000 0.00000 -0.00000 -0.00000 -0.01178 D11 3.12098 0.00000 0.00000 -0.00000 -0.00000 3.12098 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03791 0.00000 0.00000 0.00000 0.00000 -3.03791 D14 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D15 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D16 0.01670 -0.00000 0.00000 0.00000 0.00000 0.01670 D17 -3.11655 0.00000 0.00000 0.00000 0.00000 -3.11655 D18 3.02776 -0.00000 0.00000 -0.00000 -0.00000 3.02776 D19 -0.10549 -0.00000 0.00000 -0.00000 -0.00000 -0.10549 D20 1.75555 -0.00000 0.00000 -0.00000 -0.00000 1.75555 D21 -0.34784 -0.00000 0.00000 -0.00000 -0.00000 -0.34784 D22 -2.44007 0.00000 0.00000 -0.00000 -0.00000 -2.44007 D23 -1.24308 -0.00000 0.00000 0.00000 0.00000 -1.24308 D24 2.93671 -0.00000 0.00000 0.00000 0.00000 2.93671 D25 0.84448 0.00000 0.00000 0.00000 0.00000 0.84448 D26 0.01152 0.00000 0.00000 0.00000 0.00000 0.01152 D27 -3.08368 -0.00000 0.00000 -0.00000 -0.00000 -3.08368 D28 -0.01410 -0.00000 0.00000 -0.00000 -0.00000 -0.01410 D29 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D30 1.17462 0.00000 0.00000 0.00000 0.00000 1.17462 D31 -0.90683 0.00000 0.00000 0.00000 0.00000 -0.90683 D32 -2.98882 0.00000 0.00000 0.00000 0.00000 -2.98882 D33 -3.02742 -0.00000 0.00000 0.00000 0.00000 -3.02742 D34 1.17431 -0.00000 0.00000 0.00000 0.00000 1.17431 D35 -0.90768 0.00000 0.00000 0.00000 0.00000 -0.90768 D36 -0.93420 -0.00000 0.00000 0.00000 0.00000 -0.93420 D37 -3.01565 -0.00000 0.00000 0.00000 0.00000 -3.01565 D38 1.18554 0.00000 0.00000 0.00000 0.00000 1.18554 D39 -0.08401 0.00000 0.00000 0.00000 0.00000 -0.08401 D40 -3.12214 0.00000 0.00000 0.00000 0.00000 -3.12214 D41 1.92296 0.00000 0.00000 0.00000 0.00000 1.92296 D42 -1.11517 0.00000 0.00000 0.00000 0.00000 -1.11517 D43 -2.23402 0.00000 0.00000 0.00000 0.00000 -2.23402 D44 1.01104 0.00000 0.00000 0.00000 0.00000 1.01104 D45 0.16315 0.00000 0.00000 0.00000 0.00000 0.16315 D46 -2.98267 0.00000 0.00000 0.00000 0.00000 -2.98267 D47 -1.88086 -0.00000 0.00000 -0.00000 -0.00000 -1.88086 D48 1.25650 -0.00000 0.00000 0.00000 0.00000 1.25650 D49 2.30650 0.00000 0.00000 0.00000 0.00000 2.30650 D50 -0.83931 0.00000 0.00000 0.00000 0.00000 -0.83931 D51 -3.06447 0.00000 0.00000 -0.00000 -0.00000 -3.06447 D52 -0.00301 -0.00000 0.00000 -0.00000 -0.00000 -0.00301 D53 -0.02415 0.00000 0.00000 0.00000 0.00000 -0.02415 D54 3.03731 -0.00000 0.00000 -0.00000 -0.00000 3.03731 D55 0.02752 -0.00000 0.00000 -0.00000 -0.00000 0.02752 D56 3.11005 0.00000 0.00000 0.00000 0.00000 3.11005 D57 -3.01188 -0.00000 0.00000 -0.00000 -0.00000 -3.01188 D58 0.07065 0.00000 0.00000 -0.00000 -0.00000 0.07065 D59 -3.13483 0.00000 0.00000 -0.00000 -0.00000 -3.13483 D60 -0.05509 -0.00000 0.00000 -0.00000 -0.00000 -0.05509 D61 0.08413 0.00000 0.00000 0.00000 0.00000 0.08413 D62 -3.11932 0.00000 0.00000 0.00000 0.00000 -3.11932 D63 -3.11872 -0.00000 0.00000 -0.00000 -0.00000 -3.11872 D64 0.08969 -0.00000 0.00000 -0.00000 -0.00000 0.08969 D65 0.08538 -0.00000 0.00000 -0.00000 -0.00000 0.08538 D66 -2.98940 0.00000 0.00000 0.00000 0.00000 -2.98940 D67 -0.03793 0.00000 0.00000 0.00000 0.00000 -0.03793 D68 3.03346 0.00000 0.00000 0.00000 0.00000 3.03346 D69 3.04134 -0.00000 0.00000 0.00000 0.00000 3.04134 D70 -0.03953 -0.00000 0.00000 -0.00000 -0.00000 -0.03953 D71 0.06263 0.00000 0.00000 0.00000 0.00000 0.06263 D72 -3.13178 0.00000 0.00000 0.00000 0.00000 -3.13178 D73 -3.07481 0.00000 0.00000 0.00000 0.00000 -3.07481 D74 0.01397 0.00000 0.00000 0.00000 0.00000 0.01397 D75 0.01017 0.00000 0.00000 0.00000 0.00000 0.01017 D76 3.13749 -0.00000 0.00000 -0.00000 -0.00000 3.13749 D77 -3.11523 0.00000 0.00000 0.00000 0.00000 -3.11523 D78 0.01209 -0.00000 0.00000 -0.00000 -0.00000 0.01209 D79 -3.02435 -0.00000 0.00000 -0.00000 -0.00000 -3.02435 D80 0.11628 -0.00000 0.00000 -0.00000 -0.00000 0.11628 D81 0.13219 0.00000 0.00000 -0.00000 -0.00000 0.13219 D82 -3.01037 0.00000 0.00000 -0.00000 -0.00000 -3.01037 D83 -3.13671 0.00000 0.00000 0.00000 0.00000 -3.13671 D84 0.01639 0.00000 0.00000 -0.00000 -0.00000 0.01639 D85 0.00584 0.00000 0.00000 0.00000 0.00000 0.00584 D86 -3.12425 -0.00000 0.00000 -0.00000 -0.00000 -3.12425 D87 3.13705 -0.00000 0.00000 -0.00000 -0.00000 3.13705 D88 -0.00391 -0.00000 0.00000 -0.00000 -0.00000 -0.00391 D89 -0.00548 0.00000 0.00000 0.00000 0.00000 -0.00548 D90 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D91 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D92 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D93 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D94 -0.00935 0.00000 0.00000 0.00000 0.00000 -0.00935 D95 -0.00224 0.00000 0.00000 0.00000 0.00000 -0.00224 D96 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D97 3.13542 0.00000 0.00000 0.00000 0.00000 3.13542 D98 -0.00414 -0.00000 0.00000 0.00000 0.00000 -0.00414 D99 0.00260 0.00000 0.00000 0.00000 0.00000 0.00260 D100 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D101 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D102 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D103 0.00131 -0.00000 0.00000 -0.00000 -0.00000 0.00131 D104 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D105 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D106 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000003 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-3.750393D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7986 -DE/DX = 0.0 ! ! R2 R(1,23) 1.7109 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3485 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3689 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9685 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4244 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3663 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3205 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3636 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3237 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3562 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4445 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3412 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3505 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1633 -DE/DX = 0.0 ! ! R16 R(11,32) 1.081 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0797 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5562 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0877 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0932 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5744 -DE/DX = 0.0 ! ! R22 R(14,21) 1.48 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3981 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3909 -DE/DX = 0.0 ! ! R26 R(16,34) 1.082 -DE/DX = 0.0 ! ! R27 R(17,18) 1.4023 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3741 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0877 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3645 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3873 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0832 -DE/DX = 0.0 ! ! R33 R(23,24) 1.3972 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0805 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4753 -DE/DX = 0.0 ! ! R36 R(25,26) 1.405 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4056 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3885 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0848 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4049 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0845 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4051 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4329 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3883 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0846 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0835 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.6507 -DE/DX = 0.0 ! ! A2 A(5,4,14) 108.5672 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.504 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.0987 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.5792 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.5922 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.4155 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.7182 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.4114 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.0941 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.4935 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3988 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.1374 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.4618 -DE/DX = 0.0 ! ! A15 A(8,13,14) 111.7403 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.5739 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.8771 -DE/DX = 0.0 ! ! A18 A(14,13,42) 109.7433 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.7972 -DE/DX = 0.0 ! ! A20 A(42,13,43) 110.1161 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.6092 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.3423 -DE/DX = 0.0 ! ! A23 A(4,14,21) 111.9655 -DE/DX = 0.0 ! ! A24 A(13,14,15) 109.1639 -DE/DX = 0.0 ! ! A25 A(13,14,21) 111.9485 -DE/DX = 0.0 ! ! A26 A(15,14,21) 107.8133 -DE/DX = 0.0 ! ! A27 A(14,15,16) 120.0382 -DE/DX = 0.0 ! ! A28 A(14,15,20) 120.9138 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.7879 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.4062 -DE/DX = 0.0 ! ! A31 A(15,16,34) 121.9452 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.4938 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.6062 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.6656 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.6338 -DE/DX = 0.0 ! ! A36 A(17,18,19) 116.8493 -DE/DX = 0.0 ! ! A37 A(17,18,35) 119.2179 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.8128 -DE/DX = 0.0 ! ! A39 A(18,19,20) 123.1628 -DE/DX = 0.0 ! ! A40 A(3,20,15) 118.6231 -DE/DX = 0.0 ! ! A41 A(3,20,19) 121.3632 -DE/DX = 0.0 ! ! A42 A(15,20,19) 119.9246 -DE/DX = 0.0 ! ! A43 A(14,21,22) 128.1052 -DE/DX = 0.0 ! ! A44 A(14,21,36) 116.9528 -DE/DX = 0.0 ! ! A45 A(22,21,36) 114.9415 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.2372 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.6002 -DE/DX = 0.0 ! ! A48 A(9,22,21) 122.1032 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.6692 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.5475 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.7769 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.7195 -DE/DX = 0.0 ! ! A53 A(9,24,25) 119.7804 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.4951 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.7674 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.4005 -DE/DX = 0.0 ! ! A57 A(26,25,30) 118.832 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.8466 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.5066 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.6436 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.9054 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.4004 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.6938 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.6735 -DE/DX = 0.0 ! ! A65 A(27,28,31) 120.0577 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.2687 -DE/DX = 0.0 ! ! A67 A(28,29,30) 120.0083 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.6511 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.3406 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.7333 -DE/DX = 0.0 ! ! A71 A(25,30,41) 118.864 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.4027 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9058 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9705 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.2786 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.9523 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.1622 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 178.9864 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -168.4547 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -50.6756 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 70.1042 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1844 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.8133 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.6752 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 178.8188 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.768 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -174.0592 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.3635 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.2719 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.9569 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -178.565 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 173.4777 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -6.0443 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 100.5858 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -19.9299 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -139.8058 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -71.2233 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 168.261 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 48.3851 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.6601 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.682 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.8078 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.9596 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 67.301 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -51.9573 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -171.2466 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -173.4584 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 67.2832 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -52.0061 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -53.5258 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -172.7842 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 67.9266 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -4.8135 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -178.8855 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 110.1774 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -63.8946 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -127.9997 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.9283 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 9.3478 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -170.8943 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -107.7655 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 71.9924 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 132.1529 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -48.0892 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -175.5811 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -0.1724 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.3838 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 174.0249 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 1.5769 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 178.1927 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -172.5678 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.0479 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.6123 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.1567 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 4.8203 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -178.724 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.6895 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 5.139 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.8916 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -171.2799 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.1735 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 173.8046 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.256 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.2649 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 3.5884 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -179.4376 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.1736 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.8003 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.583 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.7649 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -178.4894 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.6926 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -173.2823 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 6.6625 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 7.5738 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -172.4813 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.7202 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.9389 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.3347 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.0063 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.7396 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.2241 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.3139 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.7224 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.1158 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.8888 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.2372 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.5358 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.1285 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9883 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.6462 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.2371 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.1488 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9025 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9682 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0195 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0749 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) -179.962 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.8735 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.0897 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.208049 5.309852 7.774258 2 9 0 -0.100078 7.436040 1.226486 3 9 0 2.961877 10.161401 4.845383 4 8 0 2.660667 5.909026 5.050526 5 1 0 1.706642 5.742395 5.046679 6 7 0 4.935981 6.140565 1.563495 7 7 0 4.867225 8.182331 2.562313 8 7 0 4.705168 7.188493 3.481843 9 7 0 1.855293 7.698319 8.789253 10 7 0 -0.101730 9.184264 16.008917 11 6 0 5.005100 7.499261 1.436906 12 6 0 4.737765 5.983899 2.859623 13 6 0 4.390207 7.502694 4.856107 14 6 0 2.875432 7.313027 5.158177 15 6 0 2.032338 8.105174 4.090306 16 6 0 1.286023 7.410454 3.131006 17 6 0 0.620520 8.120956 2.137573 18 6 0 0.623476 9.522935 2.108539 19 6 0 1.399194 10.161455 3.045936 20 6 0 2.110463 9.498373 4.003139 21 6 0 2.509539 7.828008 6.496563 22 6 0 2.180745 7.102601 7.632509 23 6 0 1.777696 5.474001 9.422028 24 6 0 1.639462 6.815317 9.787994 25 6 0 1.272057 7.303367 11.130910 26 6 0 1.173671 6.436039 12.231808 27 6 0 0.820711 6.915168 13.486318 28 6 0 0.559475 8.283926 13.665316 29 6 0 0.660218 9.160173 12.571532 30 6 0 1.013385 8.671800 11.320861 31 6 0 0.194723 8.781863 14.958469 32 1 0 5.166955 7.996427 0.490779 33 1 0 4.606440 5.053355 3.391158 34 1 0 1.267929 6.329258 3.092585 35 1 0 -0.022831 10.040730 1.403437 36 1 0 2.495687 8.903834 6.621719 37 1 0 1.632243 4.600541 10.041296 38 1 0 1.383097 5.377639 12.119433 39 1 0 0.748670 6.239502 14.331494 40 1 0 0.460019 10.216998 12.710467 41 1 0 1.093551 9.341872 10.473145 42 1 0 4.672462 8.538817 5.029108 43 1 0 4.949487 6.843847 5.525604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.260953 0.000000 3 F 5.717001 5.468051 0.000000 4 O 2.825347 4.957496 4.267962 0.000000 5 H 2.806812 4.552641 4.598234 0.968476 0.000000 6 N 6.834126 5.210923 5.552927 4.170138 4.766523 7 N 6.518185 5.197642 3.572041 4.028402 4.702622 8 N 5.309400 5.313972 3.706277 2.877114 3.678460 9 N 2.619051 7.815863 4.779688 4.222354 4.225471 10 N 9.389130 14.885448 11.617443 11.766238 11.631309 11 C 7.264918 5.109904 4.783248 4.591673 5.195850 12 C 5.568433 5.308538 4.954649 3.019933 3.745563 13 C 4.252761 5.774188 3.018106 2.359848 3.215042 14 C 3.361843 4.932239 2.866802 1.424405 1.960966 15 C 4.627764 3.632685 2.379549 2.477879 2.569718 16 C 5.179039 2.355658 3.649012 2.797944 2.574712 17 C 6.495750 1.348500 4.120389 4.188093 3.911535 18 C 7.236111 2.378378 3.655964 5.085840 4.909011 19 C 6.822707 3.603624 2.383272 4.867530 4.860616 20 C 5.636894 4.104816 1.368900 3.779306 3.919109 21 C 2.839808 5.893848 2.894085 2.407561 2.663942 22 C 1.798552 6.808117 4.211235 2.884715 2.959975 23 C 1.710934 8.633802 6.657303 4.480950 4.384150 24 C 2.577760 8.758465 6.113466 4.930296 4.861661 25 C 4.014635 9.999899 7.108566 6.390891 6.296298 26 C 4.712536 11.123828 8.463763 7.352531 7.238183 27 C 6.093388 12.305391 9.475673 8.692546 8.566667 28 C 6.802020 12.485128 9.332077 9.179856 9.058492 29 C 6.343075 11.500467 8.123637 8.434292 8.330644 30 C 5.030736 10.230508 6.924402 7.047237 6.958978 31 C 8.229291 13.800924 10.575196 10.606668 10.477015 32 H 8.307941 5.347610 5.339668 5.606248 6.149037 33 H 5.002963 5.702132 5.559810 2.696611 3.409451 34 H 4.882732 2.564904 4.541705 2.439231 2.086949 35 H 8.242899 2.611837 4.557415 6.129714 5.894062 36 H 3.785207 6.164491 2.225798 3.385962 3.619122 37 H 2.444205 9.420290 7.725841 5.260948 5.124019 38 H 4.423312 11.184503 8.848092 7.203055 7.089540 39 H 6.781695 13.186861 10.500756 9.481630 9.347333 40 H 7.176479 11.829169 8.253601 9.059590 8.961573 41 H 4.978281 9.516178 5.986148 6.606442 6.540539 42 H 4.902591 6.201064 2.364876 3.311129 4.076319 43 H 3.863297 6.658169 3.926762 2.517595 3.458122 6 7 8 9 10 6 N 0.000000 7 N 2.274021 0.000000 8 N 2.198064 1.363640 0.000000 9 N 8.008047 6.934031 6.045686 0.000000 10 N 15.598489 14.370301 13.565285 7.626370 0.000000 11 C 1.366329 1.323682 2.090048 8.001120 15.532625 12 C 1.320523 2.222219 1.356195 6.812371 14.372438 13 C 3.604796 2.439456 1.444480 4.683343 12.140443 14 C 4.306073 3.385475 2.484660 3.791286 11.406296 15 C 4.321528 3.221382 2.890424 4.719850 12.156150 16 C 4.170359 3.707319 3.444257 5.694093 13.073364 17 C 4.782751 4.268334 4.400101 6.778505 13.930773 18 C 5.507739 4.473537 4.898550 7.034098 13.923402 19 C 5.556442 4.022196 4.467436 6.265840 13.086120 20 C 5.020984 3.377526 3.512803 5.119785 12.211927 21 C 5.750673 4.600277 3.783953 2.387737 9.957060 22 C 6.734224 5.838654 4.858819 1.341215 8.927890 23 C 8.495623 7.995995 6.840714 2.313875 7.790083 24 C 8.886209 8.031043 7.021777 1.350466 6.880665 25 C 10.310765 9.333739 8.384968 2.445304 5.405554 26 C 11.316147 10.497191 9.465704 3.729497 4.842101 27 C 12.636818 11.718101 10.735606 4.872998 3.516134 28 C 13.046144 11.909816 11.049429 5.079180 2.596202 29 C 12.189219 10.901356 10.142564 4.227393 3.520903 30 C 10.816658 9.581431 8.790885 2.839984 4.846026 31 C 14.452726 13.261086 12.433660 6.480029 1.163294 32 H 2.155990 2.101345 3.132486 8.939835 16.431148 33 H 2.151970 3.247381 2.139341 6.610906 14.086842 34 H 3.978483 4.082892 3.564326 5.888238 13.298821 35 H 6.310841 5.358104 5.899915 7.972736 14.630783 36 H 6.259099 4.756421 4.205119 2.561557 9.743957 37 H 9.228189 8.901097 7.691996 3.348671 7.722026 38 H 11.163909 10.551966 9.429916 4.086395 5.641205 39 H 13.437454 12.619458 11.587467 5.836883 3.494074 40 H 12.684893 11.249372 10.600030 4.864817 3.501696 41 H 10.217362 8.841177 8.158378 2.473259 5.665537 42 H 4.222740 2.500019 2.053893 4.773004 11.990234 43 H 4.024065 3.252600 2.086968 4.577724 11.869802 11 12 13 14 15 11 C 0.000000 12 C 2.095689 0.000000 13 C 3.474052 2.532485 0.000000 14 C 4.291622 3.243179 1.556202 0.000000 15 C 4.030505 3.651537 2.551270 1.574374 0.000000 16 C 4.087712 3.744760 3.552526 2.577816 1.399956 17 C 4.483523 4.694685 4.688626 3.855052 2.409698 18 C 4.872881 5.478711 5.081217 4.388085 2.814664 19 C 4.762228 5.350957 4.392253 3.841143 2.391625 20 C 4.354414 4.534519 3.147621 2.587475 1.398107 21 C 5.651197 4.646833 2.516712 1.479987 2.468727 22 C 6.820544 5.529040 3.570743 2.578602 3.684343 23 C 8.847598 7.217144 5.638124 4.771527 5.951065 24 C 9.029727 7.634989 5.688813 4.817732 5.855060 25 C 10.389788 9.064564 7.009690 6.184210 7.126783 26 C 11.503921 10.037184 8.116947 7.328121 8.355081 27 C 12.768657 11.363856 9.357727 8.587090 9.548257 28 C 13.035079 11.811487 9.637790 8.870046 9.689278 29 C 12.067167 11.001649 8.728565 7.954682 8.656035 30 C 10.723861 9.627480 7.386663 6.579678 7.323951 31 C 14.408937 13.223082 11.013450 10.265934 11.043174 32 H 1.080985 3.137817 4.461300 5.244303 4.774332 33 H 3.156024 1.079670 2.862183 3.350352 4.053197 34 H 4.251662 3.494754 3.773007 2.796164 2.175694 35 H 5.633850 6.421964 6.151216 5.471596 3.897353 36 H 5.928935 5.263678 2.944451 2.194728 2.694551 37 H 9.685777 7.945715 6.550958 5.722583 6.917862 38 H 11.477655 9.867392 8.143370 7.377796 8.504578 39 H 13.637250 12.148335 10.229341 9.477622 10.488588 40 H 12.455402 11.543715 9.192649 8.444191 9.013277 41 H 10.017437 9.084162 6.767691 5.961560 6.568971 42 H 3.754363 3.352393 1.087726 2.179114 2.835428 43 H 4.141270 2.809234 1.093206 2.157970 3.487232 16 17 18 19 20 16 C 0.000000 17 C 1.390905 0.000000 18 C 2.438644 1.402283 0.000000 19 C 2.754642 2.365395 1.374103 0.000000 20 C 2.408261 2.756364 2.408577 1.364485 0.000000 21 C 3.605317 4.759727 5.068013 4.310993 3.027630 22 C 4.599873 5.802212 6.228751 5.568129 4.349366 23 C 6.600648 7.836371 8.438792 7.922754 6.758007 24 C 6.692876 7.827635 8.205940 7.530585 6.394152 25 C 8.000633 9.053898 9.313985 8.576225 7.505072 26 C 9.153508 10.248830 10.597746 9.915131 8.829862 27 C 10.377587 11.414378 11.674468 10.948726 9.912976 28 C 10.595401 11.529057 11.623181 10.816722 9.860939 29 C 9.621678 10.485659 10.469344 9.606540 8.696836 30 C 8.290901 9.208178 9.259769 8.416786 7.445526 31 C 11.956612 12.844978 12.878420 12.052487 11.144626 32 H 4.730306 4.837097 5.058713 5.041051 4.892305 33 H 4.080290 5.183552 6.122602 6.041382 5.134452 34 H 1.082030 2.131049 3.403416 3.834729 3.403272 35 H 3.408217 2.153692 1.087655 2.175898 3.406397 36 H 3.984790 4.923079 4.925165 3.945900 2.712717 37 H 7.467770 8.711243 9.390219 8.939415 7.789531 38 H 9.215942 10.380021 10.861790 10.257363 9.131469 39 H 11.274343 12.338882 12.656904 11.965313 10.915569 40 H 10.016239 10.779853 10.625879 9.710215 8.891454 41 H 7.594368 8.437781 8.379760 7.478540 6.551304 42 H 4.042767 4.995380 5.088467 4.156947 2.921849 43 H 4.413175 5.643555 6.129291 5.455259 4.174262 21 22 23 24 25 21 C 0.000000 22 C 1.387334 0.000000 23 C 3.825610 2.452991 0.000000 24 C 3.551914 2.240900 1.397200 0.000000 25 C 4.825328 3.620060 2.553924 1.475332 0.000000 26 C 6.051047 4.755214 3.030714 2.516554 1.404960 27 C 7.248593 6.012646 4.417153 3.789186 2.429477 28 C 7.443228 6.357579 5.233090 4.284485 2.809356 29 C 6.488444 5.562334 4.975540 3.769000 2.428471 30 C 5.120968 4.174812 3.796795 2.487606 1.405561 31 C 8.824515 7.773924 6.640778 5.717376 4.242264 32 H 6.569602 7.792348 9.880128 10.013812 11.351782 33 H 4.662535 5.298345 6.674588 7.268217 8.722639 34 H 3.921085 4.694912 6.407275 6.723302 8.097133 35 H 6.103193 7.231160 9.401846 9.136044 10.187916 36 H 1.083171 2.089336 4.485644 3.888486 4.938783 37 H 4.873534 3.516165 1.080547 2.229226 2.936369 38 H 6.236173 4.872804 2.727817 2.751045 2.167471 39 H 8.185974 6.904504 5.074223 4.665669 3.413133 40 H 6.965659 6.200486 5.919977 4.637173 3.412280 41 H 4.484419 3.776975 4.066119 2.674123 2.149424 42 H 2.708673 3.879313 6.088556 5.900554 7.093735 43 H 2.804403 3.488830 5.207576 5.396762 6.719680 26 27 28 29 30 26 C 0.000000 27 C 1.388503 0.000000 28 C 2.418030 1.404914 0.000000 29 C 2.792840 2.429535 1.405106 0.000000 30 C 2.419534 2.795011 2.419287 1.388313 0.000000 31 C 3.727721 2.458381 1.432909 2.461152 3.730216 32 H 12.499316 13.745654 13.959941 12.946412 11.618905 33 H 9.583988 10.941223 11.505340 10.803606 9.427798 34 H 9.140333 10.419836 10.775216 9.911298 8.559019 35 H 11.475149 12.509065 12.400771 11.223559 10.064939 36 H 6.269836 7.340508 7.331130 6.231768 4.932848 37 H 2.894423 4.228979 5.277469 5.304449 4.312241 38 H 1.084757 2.132756 3.393319 3.877436 3.409677 39 H 2.151263 1.084452 2.158532 3.411101 3.879441 40 H 3.877379 3.410884 2.158332 1.084556 2.150548 41 H 3.397526 3.878473 3.405062 2.150354 1.083534 42 H 8.279016 9.433802 9.568998 8.565766 7.279607 43 H 7.706897 8.967990 9.359537 8.567864 7.240118 31 32 33 34 35 31 C 0.000000 32 H 15.318422 0.000000 33 H 12.929335 4.169898 0.000000 34 H 12.164137 4.975064 3.586465 0.000000 35 H 13.615100 5.652078 7.089083 4.277185 0.000000 36 H 8.649318 6.748888 5.451421 4.537689 5.904737 37 H 6.612753 10.734925 7.298988 7.169782 10.341544 38 H 4.589237 12.506048 9.310096 9.077600 11.770880 39 H 2.676482 14.634666 11.661059 11.251256 13.497378 40 H 2.680207 13.281828 11.432652 10.405330 11.318707 41 H 4.608648 10.865103 8.993681 7.973638 9.164841 42 H 10.895018 4.597298 3.851712 4.497013 6.119396 43 H 10.739768 5.169643 2.807027 4.442775 7.206682 36 37 38 39 40 36 H 0.000000 37 H 5.563936 0.000000 38 H 6.625464 2.232623 0.000000 39 H 8.342144 4.676825 2.457340 0.000000 40 H 6.552953 6.327968 4.961934 4.304826 0.000000 41 H 4.122056 4.791337 4.302237 4.962913 2.484516 42 H 2.721764 7.062222 8.431232 10.354583 8.919879 43 H 3.386170 6.035562 7.638552 9.775264 9.118976 41 42 43 41 H 0.000000 42 H 6.564376 0.000000 43 H 6.751780 1.787785 0.000000 Symmetry turned off by external request. 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0.55403 0.55728 Alpha virt. eigenvalues -- 0.56489 0.57435 0.57547 0.58189 0.58556 Alpha virt. eigenvalues -- 0.59128 0.59548 0.60396 0.60561 0.61095 Alpha virt. eigenvalues -- 0.62017 0.62455 0.63372 0.64121 0.64587 Alpha virt. eigenvalues -- 0.64880 0.65170 0.65509 0.66097 0.66443 Alpha virt. eigenvalues -- 0.68513 0.69112 0.69385 0.69995 0.70734 Alpha virt. eigenvalues -- 0.70953 0.71080 0.71923 0.73210 0.74011 Alpha virt. eigenvalues -- 0.74600 0.75225 0.75667 0.75874 0.76545 Alpha virt. eigenvalues -- 0.76895 0.77068 0.77827 0.78570 0.79529 Alpha virt. eigenvalues -- 0.79963 0.80579 0.81037 0.81859 0.82510 Alpha virt. eigenvalues -- 0.82929 0.83266 0.83556 0.83987 0.84801 Alpha virt. eigenvalues -- 0.85058 0.86072 0.86408 0.86766 0.86926 Alpha virt. eigenvalues -- 0.87976 0.88357 0.88684 0.89366 0.90880 Alpha virt. eigenvalues -- 0.91052 0.91850 0.92616 0.93439 0.93901 Alpha virt. eigenvalues -- 0.95505 0.96694 0.97057 0.98181 0.99209 Alpha virt. eigenvalues -- 0.99965 1.00838 1.02083 1.03315 1.04319 Alpha virt. eigenvalues -- 1.05594 1.08337 1.08983 1.09513 1.11017 Alpha virt. eigenvalues -- 1.11707 1.13459 1.14182 1.14994 1.16740 Alpha virt. eigenvalues -- 1.17831 1.19557 1.20456 1.20939 1.20982 Alpha virt. eigenvalues -- 1.22257 1.22418 1.23563 1.23785 1.25643 Alpha virt. eigenvalues -- 1.25984 1.27688 1.28718 1.29845 1.30356 Alpha virt. eigenvalues -- 1.30664 1.31869 1.33750 1.34268 1.35099 Alpha virt. eigenvalues -- 1.35365 1.36107 1.36245 1.36673 1.37212 Alpha virt. eigenvalues -- 1.38224 1.38856 1.39555 1.41207 1.41549 Alpha virt. eigenvalues -- 1.42467 1.42929 1.44336 1.45655 1.45767 Alpha virt. eigenvalues -- 1.46321 1.47392 1.48102 1.48756 1.50132 Alpha virt. eigenvalues -- 1.50706 1.51636 1.52240 1.54093 1.54830 Alpha virt. eigenvalues -- 1.56227 1.57844 1.60337 1.61391 1.62471 Alpha virt. eigenvalues -- 1.65139 1.65334 1.67168 1.68677 1.70140 Alpha virt. eigenvalues -- 1.70980 1.73198 1.73821 1.75308 1.75485 Alpha virt. eigenvalues -- 1.75621 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0.000000 -0.000000 0.000000 -0.000872 -0.000254 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000014 -0.000009 0.019096 4 O 0.000000 0.000000 0.005271 0.009488 -0.000000 0.002906 5 H 0.000000 0.000000 -0.000195 0.000979 -0.000000 -0.000036 6 N 0.000000 -0.044508 -0.032649 0.000058 0.000000 -0.000000 7 N 0.000000 -0.051940 0.003523 -0.000073 -0.000001 -0.000009 8 N 0.000000 0.005876 -0.047350 0.000084 -0.000000 0.000036 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000021 10 N 0.872554 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.398403 0.005699 -0.000028 0.000000 -0.000000 12 C 0.000000 0.006187 0.385208 0.001116 -0.000000 -0.000005 13 C 0.000000 -0.000150 0.002102 -0.000671 0.000001 -0.001021 14 C -0.000000 0.000001 -0.000380 -0.010759 0.000010 -0.028124 15 C -0.000000 0.000001 0.000136 -0.048184 0.000511 -0.009151 16 C -0.000000 0.000007 0.000050 0.350237 0.005817 -0.000244 17 C 0.000000 0.000005 -0.000000 -0.020626 -0.042276 0.000010 18 C -0.000000 0.000004 0.000000 0.006808 0.358128 -0.000018 19 C 0.000000 0.000001 0.000000 0.000023 -0.034665 0.000157 20 C 0.000000 -0.000000 -0.000007 0.004286 0.003100 0.000474 21 C -0.000000 -0.000000 0.000037 0.000533 0.000002 0.345857 22 C 0.000000 -0.000000 0.000000 -0.000007 -0.000000 -0.027919 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000045 24 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000411 25 C 0.001144 0.000000 0.000000 -0.000000 0.000000 -0.000011 26 C 0.005469 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.041824 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.212776 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041945 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 30 C 0.004970 -0.000000 -0.000000 0.000000 -0.000000 -0.000008 31 C 4.760766 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.569013 -0.000145 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000145 0.544693 0.000123 0.000000 -0.000001 34 H -0.000000 0.000000 0.000123 0.601274 -0.000147 -0.000028 35 H 0.000000 0.000000 0.000000 -0.000147 0.591214 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000028 0.000000 0.524865 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000239 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.006537 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.006779 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000198 -0.000000 -0.000000 0.000000 -0.000000 0.000087 42 H -0.000000 -0.000023 -0.000115 -0.000005 -0.000000 0.000747 43 H 0.000000 0.000006 0.001346 -0.000012 -0.000000 0.000027 37 38 39 40 41 42 1 S -0.030085 0.000004 -0.000000 -0.000000 0.000117 -0.000019 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 0.013066 4 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.002964 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000233 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000173 7 N 0.000000 0.000000 0.000000 0.000000 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24 C -0.005936 -0.013000 -0.000185 -0.000182 -0.012920 0.000000 25 C -0.006370 -0.037394 0.003088 0.003150 -0.037772 -0.000000 26 C 0.002781 0.360874 -0.033573 0.000622 0.005137 0.000000 27 C 0.000090 -0.036374 0.370916 0.004684 0.000533 -0.000000 28 C 0.000000 0.003800 -0.038893 -0.040375 0.003701 0.000000 29 C 0.000003 0.000580 0.004634 0.372400 -0.037989 0.000000 30 C -0.000252 0.005503 0.000637 -0.032857 0.370193 0.000000 31 C 0.000000 -0.000239 -0.006537 -0.006779 -0.000198 -0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000023 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000115 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000005 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000087 0.000747 37 H 0.527232 0.002588 -0.000002 0.000000 -0.000011 -0.000000 38 H 0.002588 0.620451 -0.005419 0.000017 -0.000154 0.000000 39 H -0.000002 -0.005419 0.584379 -0.000156 0.000016 0.000000 40 H 0.000000 0.000017 -0.000156 0.580755 -0.004896 0.000000 41 H -0.000011 -0.000154 0.000016 -0.004896 0.564669 0.000000 42 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.528366 43 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.021560 43 1 S 0.001234 2 F -0.000000 3 F 0.000138 4 O -0.001790 5 H -0.000324 6 N 0.000081 7 N 0.002851 8 N -0.036339 9 N -0.000028 10 N 0.000000 11 C -0.000254 12 C -0.000615 13 C 0.371935 14 C -0.040560 15 C 0.006099 16 C 0.000042 17 C -0.000001 18 C -0.000000 19 C -0.000002 20 C 0.000012 21 C -0.001648 22 C 0.001346 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 0.001346 34 H -0.000012 35 H -0.000000 36 H 0.000027 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.021560 43 H 0.579556 Mulliken charges: 1 1 S 0.303773 2 F -0.290209 3 F -0.300917 4 O -0.557397 5 H 0.320347 6 N -0.457831 7 N -0.267373 8 N -0.274918 9 N -0.485728 10 N -0.470728 11 C 0.221723 12 C 0.286648 13 C -0.022999 14 C 0.185743 15 C 0.018536 16 C -0.188816 17 C 0.358760 18 C -0.164277 19 C -0.095152 20 C 0.321103 21 C -0.096628 22 C 0.083965 23 C -0.326268 24 C 0.289434 25 C 0.095504 26 C -0.124834 27 C -0.087963 28 C 0.111819 29 C -0.083080 30 C -0.108193 31 C 0.239843 32 H 0.117262 33 H 0.132615 34 H 0.106490 35 H 0.118569 36 H 0.166777 37 H 0.152710 38 H 0.093669 39 H 0.120487 40 H 0.123064 41 H 0.132218 42 H 0.163787 43 H 0.138464 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.303773 2 F -0.290209 3 F -0.300917 4 O -0.237050 6 N -0.457831 7 N -0.267373 8 N -0.274918 9 N -0.485728 10 N -0.470728 11 C 0.338985 12 C 0.419264 13 C 0.279252 14 C 0.185743 15 C 0.018536 16 C -0.082326 17 C 0.358760 18 C -0.045707 19 C -0.095152 20 C 0.321103 21 C 0.070149 22 C 0.083965 23 C -0.173558 24 C 0.289434 25 C 0.095504 26 C -0.031165 27 C 0.032525 28 C 0.111819 29 C 0.039984 30 C 0.024026 31 C 0.239843 Electronic spatial extent (au): = 102091.8495 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3335 Y= -4.8652 Z= 1.8985 Tot= 5.2331 Quadrupole moment (field-independent basis, Debye-Ang): XX= -183.4483 YY= -246.3837 ZZ= -218.3569 XY= -8.2407 XZ= 23.3578 YZ= -41.4311 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 32.6147 YY= -30.3207 ZZ= -2.2940 XY= -8.2407 XZ= 23.3578 YZ= -41.4311 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1151.5490 YYY= -4808.2705 ZZZ= -5271.5513 XYY= -489.5650 XXY= -1394.2723 XXZ= -1191.2440 XZZ= -79.9588 YZZ= -2328.6240 YYZ= -1888.1889 XYZ= 116.4896 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7568.8659 YYYY= -71458.3015 ZZZZ= -107825.2539 XXXY= -8360.6181 XXXZ= -5596.4406 YYYX= -9605.4684 YYYZ= -35331.0969 ZZZX= -2279.5355 ZZZY= -49692.7831 XXYY= -12273.6780 XXZZ= -12809.5215 YYZZ= -34309.7039 XXYZ= -9213.5419 YYXZ= -1373.5682 ZZXY= -881.3894 N-N= 2.799054583858D+03 E-N=-9.704771654272D+03 KE= 1.741372076228D+03 Test job not archived. 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RB3LYP\6-31G(d,p)\C21H13F2N5O1 S1\JACOL\26-Jul-2023\0\\# b3lyp/6-31g(d,p) nosymm opt=(vtight, maxcycl es=200) freq int=ultrafine EmpiricalDispersion=GD3 IOp(3/174=1000000) IOp(3/175=1703000) IOp(3/176=1261000)\\gaussian input\\0,1\S,2.2080486 538,5.3098517354,7.7742578937\F,-0.1000780341,7.4360396041,1.226486195 2\F,2.9618771285,10.1614012771,4.8453829535\O,2.660667181,5.9090264222 ,5.0505262238\H,1.7066415816,5.7423950029,5.0466785787\N,4.9359805878, 6.1405652687,1.5634949548\N,4.8672251104,8.182331111,2.56231264\N,4.70 51678438,7.1884925557,3.4818426793\N,1.8552931926,7.6983194531,8.78925 32179\N,-0.1017302753,9.1842643763,16.0089168916\C,5.0050997808,7.4992 608847,1.436905985\C,4.737764747,5.983898905,2.8596228637\C,4.39020717 39,7.50269386,4.8561065392\C,2.8754321284,7.3130265225,5.1581767218\C, 2.0323379178,8.1051739343,4.090305769\C,1.2860231485,7.4104538762,3.13 100588\C,0.6205204075,8.120955859,2.1375731029\C,0.6234761628,9.522935 0421,2.1085393267\C,1.3991938599,10.1614550558,3.0459364816\C,2.110463 4386,9.4983726531,4.0031388369\C,2.5095386704,7.8280078745,6.496562546 1\C,2.1807446364,7.1026010432,7.6325089099\C,1.7776964998,5.474001215, 9.4220283251\C,1.6394623695,6.8153166608,9.7879937396\C,1.272056759,7. 3033665809,11.1309101736\C,1.1736711113,6.4360391958,12.2318084441\C,0 .8207105401,6.9151682475,13.4863182435\C,0.5594751778,8.2839264424,13. 6653161067\C,0.6602178046,9.1601734928,12.5715319222\C,1.013384785,8.6 718000473,11.3208606764\C,0.1947226248,8.7818633197,14.9584686381\H,5. 1669547434,7.9964274453,0.4907786154\H,4.6064404799,5.0533552799,3.391 1581505\H,1.2679286731,6.329257723,3.0925854057\H,-0.0228305389,10.040 7299799,1.4034371361\H,2.4956866065,8.9038344937,6.6217189313\H,1.6322 428578,4.6005407108,10.041296343\H,1.383096677,5.377639313,12.11943290 24\H,0.7486696038,6.239502047,14.3314941169\H,0.4600185879,10.21699832 72,12.710466609\H,1.0935506429,9.3418722629,10.4731446125\H,4.67246230 41,8.5388169783,5.0291083712\H,4.949486648,6.84384692,5.5256043453\\Ve rsion=ES64L-G16RevA.03\HF=-1754.7727305\RMSD=1.050e-09\RMSF=1.421e-07\ Dipole=-0.1312187,-1.9141088,0.7469163\Quadrupole=24.2482187,-22.54271 8,-1.7055008,-6.1267653,17.3659421,-30.803008\PG=C01 [X(C21H13F2N5O1S1 )]\\@ THE WORLD IS NOT A HAMBURGER - YOU CAN'T HAVE IT YOUR WAY. Job cpu time: 0 days 7 hours 50 minutes 19.4 seconds. Elapsed time: 0 days 1 hours 58 minutes 40.6 seconds. File lengths (MBytes): RWF= 171 Int= 0 D2E= 0 Chk= 21 Scr= 1 Normal termination of Gaussian 16 at Wed Jul 26 00:00:23 2023. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/6=200,7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,124=31,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/6=200,7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-27449.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.2080486538,5.3098517354,7.7742578937 F,0,-0.1000780341,7.4360396041,1.2264861952 F,0,2.9618771285,10.1614012771,4.8453829535 O,0,2.660667181,5.9090264222,5.0505262238 H,0,1.7066415816,5.7423950029,5.0466785787 N,0,4.9359805878,6.1405652687,1.5634949548 N,0,4.8672251104,8.182331111,2.56231264 N,0,4.7051678438,7.1884925557,3.4818426793 N,0,1.8552931926,7.6983194531,8.7892532179 N,0,-0.1017302753,9.1842643763,16.0089168916 C,0,5.0050997808,7.4992608847,1.436905985 C,0,4.737764747,5.983898905,2.8596228637 C,0,4.3902071739,7.50269386,4.8561065392 C,0,2.8754321284,7.3130265225,5.1581767218 C,0,2.0323379178,8.1051739343,4.090305769 C,0,1.2860231485,7.4104538762,3.13100588 C,0,0.6205204075,8.120955859,2.1375731029 C,0,0.6234761628,9.5229350421,2.1085393267 C,0,1.3991938599,10.1614550558,3.0459364816 C,0,2.1104634386,9.4983726531,4.0031388369 C,0,2.5095386704,7.8280078745,6.4965625461 C,0,2.1807446364,7.1026010432,7.6325089099 C,0,1.7776964998,5.474001215,9.4220283251 C,0,1.6394623695,6.8153166608,9.7879937396 C,0,1.272056759,7.3033665809,11.1309101736 C,0,1.1736711113,6.4360391958,12.2318084441 C,0,0.8207105401,6.9151682475,13.4863182435 C,0,0.5594751778,8.2839264424,13.6653161067 C,0,0.6602178046,9.1601734928,12.5715319222 C,0,1.013384785,8.6718000473,11.3208606764 C,0,0.1947226248,8.7818633197,14.9584686381 H,0,5.1669547434,7.9964274453,0.4907786154 H,0,4.6064404799,5.0533552799,3.3911581505 H,0,1.2679286731,6.329257723,3.0925854057 H,0,-0.0228305389,10.0407299799,1.4034371361 H,0,2.4956866065,8.9038344937,6.6217189313 H,0,1.6322428578,4.6005407108,10.041296343 H,0,1.383096677,5.377639313,12.1194329024 H,0,0.7486696038,6.239502047,14.3314941169 H,0,0.4600185879,10.2169983272,12.710466609 H,0,1.0935506429,9.3418722629,10.4731446125 H,0,4.6724623041,8.5388169783,5.0291083712 H,0,4.949486648,6.84384692,5.5256043453 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7986 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.7109 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.3485 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.3689 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.9685 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.4244 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3663 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.3205 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3636 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.3237 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.3562 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4445 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3412 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3505 calculate D2E/DX2 analytically ! ! R15 R(10,31) 1.1633 calculate D2E/DX2 analytically ! ! R16 R(11,32) 1.081 calculate D2E/DX2 analytically ! ! R17 R(12,33) 1.0797 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.5562 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.0877 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.0932 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5744 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.48 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.4 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.3981 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.3909 calculate D2E/DX2 analytically ! ! R26 R(16,34) 1.082 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.4023 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3741 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0877 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.3645 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.3873 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.0832 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.3972 calculate D2E/DX2 analytically ! ! R34 R(23,37) 1.0805 calculate D2E/DX2 analytically ! ! R35 R(24,25) 1.4753 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.405 calculate D2E/DX2 analytically ! ! R37 R(25,30) 1.4056 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.3885 calculate D2E/DX2 analytically ! ! R39 R(26,38) 1.0848 calculate D2E/DX2 analytically ! ! R40 R(27,28) 1.4049 calculate D2E/DX2 analytically ! ! R41 R(27,39) 1.0845 calculate D2E/DX2 analytically ! ! R42 R(28,29) 1.4051 calculate D2E/DX2 analytically ! ! R43 R(28,31) 1.4329 calculate D2E/DX2 analytically ! ! R44 R(29,30) 1.3883 calculate D2E/DX2 analytically ! ! R45 R(29,40) 1.0846 calculate D2E/DX2 analytically ! ! R46 R(30,41) 1.0835 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 88.6507 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 108.5672 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.504 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 102.0987 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.5792 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 120.5922 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 129.4155 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 112.7182 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 115.4114 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.0941 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.4935 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.3988 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 127.1374 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.4618 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 111.7403 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.5739 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 109.8771 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 109.7433 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 107.7972 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 110.1161 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 104.6092 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 111.3423 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 111.9655 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 109.1639 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 111.9485 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 107.8133 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 120.0382 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 120.9138 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 118.7879 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 119.4062 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 121.9452 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 118.4938 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 118.6062 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.6656 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 121.6338 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 116.8493 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 119.2179 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 123.8128 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 123.1628 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 118.6231 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 121.3632 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 119.9246 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 128.1052 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 116.9528 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 114.9415 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.2372 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.6002 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 122.1032 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 111.6692 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.5475 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 127.7769 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 114.7195 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 119.7804 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 125.4951 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.7674 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.4005 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 118.832 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.8466 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.5066 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.6436 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.9054 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.4004 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 119.6938 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 119.6735 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 120.0577 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 120.2687 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 120.0083 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 119.6511 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.3406 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.7333 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 118.864 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 120.4027 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 179.9058 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 179.9705 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.2786 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 176.9523 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) -0.1622 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 178.9864 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -168.4547 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -50.6756 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 70.1042 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.1844 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.8133 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.6752 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) 178.8188 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.768 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -174.0592 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) 0.3635 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.2719 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 0.9569 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) -178.565 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 173.4777 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -6.0443 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 100.5858 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -19.9299 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -139.8058 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -71.2233 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 168.261 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 48.3851 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 0.6601 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -176.682 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.8078 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) 179.9596 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 67.301 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -51.9573 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -171.2466 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -173.4584 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 67.2832 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -52.0061 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -53.5258 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -172.7842 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 67.9266 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -4.8135 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -178.8855 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 110.1774 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -63.8946 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -127.9997 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 57.9283 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 9.3478 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -170.8943 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -107.7655 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 71.9924 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 132.1529 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -48.0892 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -175.5811 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) -0.1724 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -1.3838 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 174.0249 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) 1.5769 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) 178.1927 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -172.5678 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 4.0479 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) -179.6123 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -3.1567 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 4.8203 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -178.724 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -178.6895 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 5.139 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 4.8916 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -171.2799 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -2.1735 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 173.8046 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 174.256 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -2.2649 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 3.5884 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) -179.4376 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -176.1736 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) 0.8003 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.583 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.7649 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -178.4894 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) 0.6926 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -173.2823 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 6.6625 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 7.5738 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -172.4813 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) -179.7202 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 0.9389 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.3347 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -179.0063 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) 179.7396 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) -0.2241 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.3139 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) 179.7224 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) -0.1158 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.8888 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.2372 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.5358 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.1285 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) 179.9883 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.6462 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.2371 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) 0.1488 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) -179.9025 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) -179.9682 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) -0.0195 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.0749 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) -179.962 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.8735 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) 0.0897 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 2.208049 5.309852 7.774258 2 9 0 -0.100078 7.436040 1.226486 3 9 0 2.961877 10.161401 4.845383 4 8 0 2.660667 5.909026 5.050526 5 1 0 1.706642 5.742395 5.046679 6 7 0 4.935981 6.140565 1.563495 7 7 0 4.867225 8.182331 2.562313 8 7 0 4.705168 7.188493 3.481843 9 7 0 1.855293 7.698319 8.789253 10 7 0 -0.101730 9.184264 16.008917 11 6 0 5.005100 7.499261 1.436906 12 6 0 4.737765 5.983899 2.859623 13 6 0 4.390207 7.502694 4.856107 14 6 0 2.875432 7.313027 5.158177 15 6 0 2.032338 8.105174 4.090306 16 6 0 1.286023 7.410454 3.131006 17 6 0 0.620520 8.120956 2.137573 18 6 0 0.623476 9.522935 2.108539 19 6 0 1.399194 10.161455 3.045936 20 6 0 2.110463 9.498373 4.003139 21 6 0 2.509539 7.828008 6.496563 22 6 0 2.180745 7.102601 7.632509 23 6 0 1.777696 5.474001 9.422028 24 6 0 1.639462 6.815317 9.787994 25 6 0 1.272057 7.303367 11.130910 26 6 0 1.173671 6.436039 12.231808 27 6 0 0.820711 6.915168 13.486318 28 6 0 0.559475 8.283926 13.665316 29 6 0 0.660218 9.160173 12.571532 30 6 0 1.013385 8.671800 11.320861 31 6 0 0.194723 8.781863 14.958469 32 1 0 5.166955 7.996427 0.490779 33 1 0 4.606440 5.053355 3.391158 34 1 0 1.267929 6.329258 3.092585 35 1 0 -0.022831 10.040730 1.403437 36 1 0 2.495687 8.903834 6.621719 37 1 0 1.632243 4.600541 10.041296 38 1 0 1.383097 5.377639 12.119433 39 1 0 0.748670 6.239502 14.331494 40 1 0 0.460019 10.216998 12.710467 41 1 0 1.093551 9.341872 10.473145 42 1 0 4.672462 8.538817 5.029108 43 1 0 4.949487 6.843847 5.525604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.260953 0.000000 3 F 5.717001 5.468051 0.000000 4 O 2.825347 4.957496 4.267962 0.000000 5 H 2.806812 4.552641 4.598234 0.968476 0.000000 6 N 6.834126 5.210923 5.552927 4.170138 4.766523 7 N 6.518185 5.197642 3.572041 4.028402 4.702622 8 N 5.309400 5.313972 3.706277 2.877114 3.678460 9 N 2.619051 7.815863 4.779688 4.222354 4.225471 10 N 9.389130 14.885448 11.617443 11.766238 11.631309 11 C 7.264918 5.109904 4.783248 4.591673 5.195850 12 C 5.568433 5.308538 4.954649 3.019933 3.745563 13 C 4.252761 5.774188 3.018106 2.359848 3.215042 14 C 3.361843 4.932239 2.866802 1.424405 1.960966 15 C 4.627764 3.632685 2.379549 2.477879 2.569718 16 C 5.179039 2.355658 3.649012 2.797944 2.574712 17 C 6.495750 1.348500 4.120389 4.188093 3.911535 18 C 7.236111 2.378378 3.655964 5.085840 4.909011 19 C 6.822707 3.603624 2.383272 4.867530 4.860616 20 C 5.636894 4.104816 1.368900 3.779306 3.919109 21 C 2.839808 5.893848 2.894085 2.407561 2.663942 22 C 1.798552 6.808117 4.211235 2.884715 2.959975 23 C 1.710934 8.633802 6.657303 4.480950 4.384150 24 C 2.577760 8.758465 6.113466 4.930296 4.861661 25 C 4.014635 9.999899 7.108566 6.390891 6.296298 26 C 4.712536 11.123828 8.463763 7.352531 7.238183 27 C 6.093388 12.305391 9.475673 8.692546 8.566667 28 C 6.802020 12.485128 9.332077 9.179856 9.058492 29 C 6.343075 11.500467 8.123637 8.434292 8.330644 30 C 5.030736 10.230508 6.924402 7.047237 6.958978 31 C 8.229291 13.800924 10.575196 10.606668 10.477015 32 H 8.307941 5.347610 5.339668 5.606248 6.149037 33 H 5.002963 5.702132 5.559810 2.696611 3.409451 34 H 4.882732 2.564904 4.541705 2.439231 2.086949 35 H 8.242899 2.611837 4.557415 6.129714 5.894062 36 H 3.785207 6.164491 2.225798 3.385962 3.619122 37 H 2.444205 9.420290 7.725841 5.260948 5.124019 38 H 4.423312 11.184503 8.848092 7.203055 7.089540 39 H 6.781695 13.186861 10.500756 9.481630 9.347333 40 H 7.176479 11.829169 8.253601 9.059590 8.961573 41 H 4.978281 9.516178 5.986148 6.606442 6.540539 42 H 4.902591 6.201064 2.364876 3.311129 4.076319 43 H 3.863297 6.658169 3.926762 2.517595 3.458122 6 7 8 9 10 6 N 0.000000 7 N 2.274021 0.000000 8 N 2.198064 1.363640 0.000000 9 N 8.008047 6.934031 6.045686 0.000000 10 N 15.598489 14.370301 13.565285 7.626370 0.000000 11 C 1.366329 1.323682 2.090048 8.001120 15.532625 12 C 1.320523 2.222219 1.356195 6.812371 14.372438 13 C 3.604796 2.439456 1.444480 4.683343 12.140443 14 C 4.306073 3.385475 2.484660 3.791286 11.406296 15 C 4.321528 3.221382 2.890424 4.719850 12.156150 16 C 4.170359 3.707319 3.444257 5.694093 13.073364 17 C 4.782751 4.268334 4.400101 6.778505 13.930773 18 C 5.507739 4.473537 4.898550 7.034098 13.923402 19 C 5.556442 4.022196 4.467436 6.265840 13.086120 20 C 5.020984 3.377526 3.512803 5.119785 12.211927 21 C 5.750673 4.600277 3.783953 2.387737 9.957060 22 C 6.734224 5.838654 4.858819 1.341215 8.927890 23 C 8.495623 7.995995 6.840714 2.313875 7.790083 24 C 8.886209 8.031043 7.021777 1.350466 6.880665 25 C 10.310765 9.333739 8.384968 2.445304 5.405554 26 C 11.316147 10.497191 9.465704 3.729497 4.842101 27 C 12.636818 11.718101 10.735606 4.872998 3.516134 28 C 13.046144 11.909816 11.049429 5.079180 2.596202 29 C 12.189219 10.901356 10.142564 4.227393 3.520903 30 C 10.816658 9.581431 8.790885 2.839984 4.846026 31 C 14.452726 13.261086 12.433660 6.480029 1.163294 32 H 2.155990 2.101345 3.132486 8.939835 16.431148 33 H 2.151970 3.247381 2.139341 6.610906 14.086842 34 H 3.978483 4.082892 3.564326 5.888238 13.298821 35 H 6.310841 5.358104 5.899915 7.972736 14.630783 36 H 6.259099 4.756421 4.205119 2.561557 9.743957 37 H 9.228189 8.901097 7.691996 3.348671 7.722026 38 H 11.163909 10.551966 9.429916 4.086395 5.641205 39 H 13.437454 12.619458 11.587467 5.836883 3.494074 40 H 12.684893 11.249372 10.600030 4.864817 3.501696 41 H 10.217362 8.841177 8.158378 2.473259 5.665537 42 H 4.222740 2.500019 2.053893 4.773004 11.990234 43 H 4.024065 3.252600 2.086968 4.577724 11.869802 11 12 13 14 15 11 C 0.000000 12 C 2.095689 0.000000 13 C 3.474052 2.532485 0.000000 14 C 4.291622 3.243179 1.556202 0.000000 15 C 4.030505 3.651537 2.551270 1.574374 0.000000 16 C 4.087712 3.744760 3.552526 2.577816 1.399956 17 C 4.483523 4.694685 4.688626 3.855052 2.409698 18 C 4.872881 5.478711 5.081217 4.388085 2.814664 19 C 4.762228 5.350957 4.392253 3.841143 2.391625 20 C 4.354414 4.534519 3.147621 2.587475 1.398107 21 C 5.651197 4.646833 2.516712 1.479987 2.468727 22 C 6.820544 5.529040 3.570743 2.578602 3.684343 23 C 8.847598 7.217144 5.638124 4.771527 5.951065 24 C 9.029727 7.634989 5.688813 4.817732 5.855060 25 C 10.389788 9.064564 7.009690 6.184210 7.126783 26 C 11.503921 10.037184 8.116947 7.328121 8.355081 27 C 12.768657 11.363856 9.357727 8.587090 9.548257 28 C 13.035079 11.811487 9.637790 8.870046 9.689278 29 C 12.067167 11.001649 8.728565 7.954682 8.656035 30 C 10.723861 9.627480 7.386663 6.579678 7.323951 31 C 14.408937 13.223082 11.013450 10.265934 11.043174 32 H 1.080985 3.137817 4.461300 5.244303 4.774332 33 H 3.156024 1.079670 2.862183 3.350352 4.053197 34 H 4.251662 3.494754 3.773007 2.796164 2.175694 35 H 5.633850 6.421964 6.151216 5.471596 3.897353 36 H 5.928935 5.263678 2.944451 2.194728 2.694551 37 H 9.685777 7.945715 6.550958 5.722583 6.917862 38 H 11.477655 9.867392 8.143370 7.377796 8.504578 39 H 13.637250 12.148335 10.229341 9.477622 10.488588 40 H 12.455402 11.543715 9.192649 8.444191 9.013277 41 H 10.017437 9.084162 6.767691 5.961560 6.568971 42 H 3.754363 3.352393 1.087726 2.179114 2.835428 43 H 4.141270 2.809234 1.093206 2.157970 3.487232 16 17 18 19 20 16 C 0.000000 17 C 1.390905 0.000000 18 C 2.438644 1.402283 0.000000 19 C 2.754642 2.365395 1.374103 0.000000 20 C 2.408261 2.756364 2.408577 1.364485 0.000000 21 C 3.605317 4.759727 5.068013 4.310993 3.027630 22 C 4.599873 5.802212 6.228751 5.568129 4.349366 23 C 6.600648 7.836371 8.438792 7.922754 6.758007 24 C 6.692876 7.827635 8.205940 7.530585 6.394152 25 C 8.000633 9.053898 9.313985 8.576225 7.505072 26 C 9.153508 10.248830 10.597746 9.915131 8.829862 27 C 10.377587 11.414378 11.674468 10.948726 9.912976 28 C 10.595401 11.529057 11.623181 10.816722 9.860939 29 C 9.621678 10.485659 10.469344 9.606540 8.696836 30 C 8.290901 9.208178 9.259769 8.416786 7.445526 31 C 11.956612 12.844978 12.878420 12.052487 11.144626 32 H 4.730306 4.837097 5.058713 5.041051 4.892305 33 H 4.080290 5.183552 6.122602 6.041382 5.134452 34 H 1.082030 2.131049 3.403416 3.834729 3.403272 35 H 3.408217 2.153692 1.087655 2.175898 3.406397 36 H 3.984790 4.923079 4.925165 3.945900 2.712717 37 H 7.467770 8.711243 9.390219 8.939415 7.789531 38 H 9.215942 10.380021 10.861790 10.257363 9.131469 39 H 11.274343 12.338882 12.656904 11.965313 10.915569 40 H 10.016239 10.779853 10.625879 9.710215 8.891454 41 H 7.594368 8.437781 8.379760 7.478540 6.551304 42 H 4.042767 4.995380 5.088467 4.156947 2.921849 43 H 4.413175 5.643555 6.129291 5.455259 4.174262 21 22 23 24 25 21 C 0.000000 22 C 1.387334 0.000000 23 C 3.825610 2.452991 0.000000 24 C 3.551914 2.240900 1.397200 0.000000 25 C 4.825328 3.620060 2.553924 1.475332 0.000000 26 C 6.051047 4.755214 3.030714 2.516554 1.404960 27 C 7.248593 6.012646 4.417153 3.789186 2.429477 28 C 7.443228 6.357579 5.233090 4.284485 2.809356 29 C 6.488444 5.562334 4.975540 3.769000 2.428471 30 C 5.120968 4.174812 3.796795 2.487606 1.405561 31 C 8.824515 7.773924 6.640778 5.717376 4.242264 32 H 6.569602 7.792348 9.880128 10.013812 11.351782 33 H 4.662535 5.298345 6.674588 7.268217 8.722639 34 H 3.921085 4.694912 6.407275 6.723302 8.097133 35 H 6.103193 7.231160 9.401846 9.136044 10.187916 36 H 1.083171 2.089336 4.485644 3.888486 4.938783 37 H 4.873534 3.516165 1.080547 2.229226 2.936369 38 H 6.236173 4.872804 2.727817 2.751045 2.167471 39 H 8.185974 6.904504 5.074223 4.665669 3.413133 40 H 6.965659 6.200486 5.919977 4.637173 3.412280 41 H 4.484419 3.776975 4.066119 2.674123 2.149424 42 H 2.708673 3.879313 6.088556 5.900554 7.093735 43 H 2.804403 3.488830 5.207576 5.396762 6.719680 26 27 28 29 30 26 C 0.000000 27 C 1.388503 0.000000 28 C 2.418030 1.404914 0.000000 29 C 2.792840 2.429535 1.405106 0.000000 30 C 2.419534 2.795011 2.419287 1.388313 0.000000 31 C 3.727721 2.458381 1.432909 2.461152 3.730216 32 H 12.499316 13.745654 13.959941 12.946412 11.618905 33 H 9.583988 10.941223 11.505340 10.803606 9.427798 34 H 9.140333 10.419836 10.775216 9.911298 8.559019 35 H 11.475149 12.509065 12.400771 11.223559 10.064939 36 H 6.269836 7.340508 7.331130 6.231768 4.932848 37 H 2.894423 4.228979 5.277469 5.304449 4.312241 38 H 1.084757 2.132756 3.393319 3.877436 3.409677 39 H 2.151263 1.084452 2.158532 3.411101 3.879441 40 H 3.877379 3.410884 2.158332 1.084556 2.150548 41 H 3.397526 3.878473 3.405062 2.150354 1.083534 42 H 8.279016 9.433802 9.568998 8.565766 7.279607 43 H 7.706897 8.967990 9.359537 8.567864 7.240118 31 32 33 34 35 31 C 0.000000 32 H 15.318422 0.000000 33 H 12.929335 4.169898 0.000000 34 H 12.164137 4.975064 3.586465 0.000000 35 H 13.615100 5.652078 7.089083 4.277185 0.000000 36 H 8.649318 6.748888 5.451421 4.537689 5.904737 37 H 6.612753 10.734925 7.298988 7.169782 10.341544 38 H 4.589237 12.506048 9.310096 9.077600 11.770880 39 H 2.676482 14.634666 11.661059 11.251256 13.497378 40 H 2.680207 13.281828 11.432652 10.405330 11.318707 41 H 4.608648 10.865103 8.993681 7.973638 9.164841 42 H 10.895018 4.597298 3.851712 4.497013 6.119396 43 H 10.739768 5.169643 2.807027 4.442775 7.206682 36 37 38 39 40 36 H 0.000000 37 H 5.563936 0.000000 38 H 6.625464 2.232623 0.000000 39 H 8.342144 4.676825 2.457340 0.000000 40 H 6.552953 6.327968 4.961934 4.304826 0.000000 41 H 4.122056 4.791337 4.302237 4.962913 2.484516 42 H 2.721764 7.062222 8.431232 10.354583 8.919879 43 H 3.386170 6.035562 7.638552 9.775264 9.118976 41 42 43 41 H 0.000000 42 H 6.564376 0.000000 43 H 6.751780 1.787785 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): 0.3319744 0.0572773 0.0543290 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 2799.1029119338 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. Nuclear repulsion after empirical dispersion term = 2799.0545838579 Hartrees. One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27449.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1754.77273048 A.U. after 1 cycles NFock= 1 Conv=0.26D-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 largest alpha MO coefficient is 0.10952382D+02 **** Warning!!: The smallest alpha delta epsilon is 0.31461253D-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. 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 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= 2.42D+03 2.24D+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= 6.38D+02 5.74D+00. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 8.01D+00 3.59D-01. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 4.88D-02 2.63D-02. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 1.31D-04 1.40D-03. 127 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 1.76D-07 3.84D-05. 48 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 1.89D-10 9.87D-07. 3 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 2.10D-13 3.28D-08. 1 vectors produced by pass 8 Test12= 4.44D-14 1.00D-09 XBig12= 2.55D-16 1.04D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 824 with 132 vectors. Isotropic polarizability for W= 0.000000 400.59 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 -- -88.95876 -24.71370 -24.71264 -19.20445 -14.42597 Alpha occ. eigenvalues -- -14.37268 -14.35774 -14.34541 -14.32467 -10.30804 Alpha occ. eigenvalues -- -10.29539 -10.28551 -10.28047 -10.27421 -10.26798 Alpha occ. eigenvalues -- -10.25908 -10.25446 -10.25433 -10.25005 -10.24262 Alpha occ. eigenvalues -- -10.23784 -10.23584 -10.23399 -10.23177 -10.23172 Alpha occ. eigenvalues -- -10.23167 -10.22410 -10.21335 -10.20981 -10.20050 Alpha occ. eigenvalues -- -8.01897 -5.98271 -5.97913 -5.97649 -1.22414 Alpha occ. eigenvalues -- -1.21931 -1.08597 -1.07451 -1.00246 -0.91742 Alpha occ. eigenvalues -- -0.90953 -0.89419 -0.88008 -0.85161 -0.84081 Alpha occ. eigenvalues -- -0.83923 -0.81362 -0.78545 -0.78147 -0.75824 Alpha occ. 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0.05315 0.05958 0.08336 0.08958 Alpha virt. eigenvalues -- 0.09137 0.09624 0.10871 0.12302 0.12663 Alpha virt. eigenvalues -- 0.12728 0.13378 0.14022 0.14884 0.15160 Alpha virt. eigenvalues -- 0.15717 0.16061 0.16067 0.16891 0.17558 Alpha virt. eigenvalues -- 0.18163 0.18731 0.18982 0.20119 0.20839 Alpha virt. eigenvalues -- 0.22045 0.22246 0.23760 0.24157 0.25354 Alpha virt. eigenvalues -- 0.25848 0.26993 0.27950 0.28357 0.30333 Alpha virt. eigenvalues -- 0.30460 0.31579 0.32451 0.32835 0.33501 Alpha virt. eigenvalues -- 0.34536 0.35168 0.37139 0.38669 0.39047 Alpha virt. eigenvalues -- 0.39624 0.42012 0.42523 0.42977 0.45242 Alpha virt. eigenvalues -- 0.45970 0.46897 0.47534 0.47969 0.48442 Alpha virt. eigenvalues -- 0.48804 0.49560 0.50432 0.51369 0.51780 Alpha virt. eigenvalues -- 0.52045 0.52354 0.52680 0.53147 0.53897 Alpha virt. eigenvalues -- 0.54299 0.54473 0.55179 0.55403 0.55728 Alpha virt. eigenvalues -- 0.56489 0.57435 0.57547 0.58189 0.58556 Alpha virt. eigenvalues -- 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0.001144 0.005469 -0.041824 0.212776 -0.041945 0.004970 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 -0.000011 0.000000 -0.000000 0.000000 0.000000 -0.000008 37 H -0.006370 0.002781 0.000090 0.000000 0.000003 -0.000252 38 H -0.037394 0.360874 -0.036374 0.003800 0.000580 0.005503 39 H 0.003088 -0.033573 0.370916 -0.038893 0.004634 0.000637 40 H 0.003150 0.000622 0.004684 -0.040375 0.372400 -0.032857 41 H -0.037772 0.005137 0.000533 0.003701 -0.037989 0.370193 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 0.000038 -0.000075 -0.000000 0.005098 2 F 0.000000 -0.000000 0.000000 -0.000872 -0.000254 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000014 -0.000009 0.019097 4 O 0.000000 0.000000 0.005271 0.009488 -0.000000 0.002906 5 H 0.000000 0.000000 -0.000195 0.000979 -0.000000 -0.000036 6 N 0.000000 -0.044508 -0.032649 0.000058 0.000000 -0.000000 7 N 0.000000 -0.051940 0.003523 -0.000073 -0.000001 -0.000009 8 N 0.000000 0.005876 -0.047350 0.000084 -0.000000 0.000036 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000021 10 N 0.872554 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.398403 0.005699 -0.000028 0.000000 -0.000000 12 C 0.000000 0.006187 0.385208 0.001116 -0.000000 -0.000005 13 C 0.000000 -0.000150 0.002102 -0.000671 0.000001 -0.001021 14 C -0.000000 0.000001 -0.000380 -0.010759 0.000010 -0.028124 15 C -0.000000 0.000001 0.000136 -0.048184 0.000511 -0.009151 16 C -0.000000 0.000007 0.000050 0.350237 0.005817 -0.000244 17 C 0.000000 0.000005 -0.000000 -0.020626 -0.042276 0.000010 18 C -0.000000 0.000004 0.000000 0.006808 0.358128 -0.000018 19 C 0.000000 0.000001 0.000000 0.000023 -0.034665 0.000157 20 C 0.000000 -0.000000 -0.000007 0.004286 0.003100 0.000474 21 C -0.000000 -0.000000 0.000037 0.000533 0.000002 0.345857 22 C 0.000000 -0.000000 0.000000 -0.000007 -0.000000 -0.027919 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000045 24 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000411 25 C 0.001144 0.000000 0.000000 -0.000000 0.000000 -0.000011 26 C 0.005469 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.041824 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.212776 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041945 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 30 C 0.004970 -0.000000 -0.000000 0.000000 -0.000000 -0.000008 31 C 4.760766 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.569013 -0.000145 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000145 0.544693 0.000123 0.000000 -0.000001 34 H -0.000000 0.000000 0.000123 0.601274 -0.000147 -0.000028 35 H 0.000000 0.000000 0.000000 -0.000147 0.591214 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000028 0.000000 0.524865 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000239 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.006537 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.006779 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000198 -0.000000 -0.000000 0.000000 -0.000000 0.000087 42 H -0.000000 -0.000023 -0.000115 -0.000005 -0.000000 0.000747 43 H 0.000000 0.000006 0.001346 -0.000012 -0.000000 0.000027 37 38 39 40 41 42 1 S -0.030085 0.000004 -0.000000 -0.000000 0.000117 -0.000019 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 0.013066 4 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.002964 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000233 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000173 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.005185 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.026398 9 N 0.004728 -0.000016 0.000001 -0.000003 0.017070 0.000004 10 N 0.000000 -0.000001 0.000603 0.000554 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000156 12 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.004270 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.364876 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.028453 15 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.007039 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000068 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000015 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000012 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000090 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001279 21 C -0.000096 0.000000 0.000000 -0.000000 -0.000044 -0.000590 22 C 0.002384 -0.000005 -0.000000 0.000000 -0.000359 0.000058 23 C 0.350238 0.005117 0.000006 0.000001 0.000603 0.000000 24 C -0.005936 -0.013000 -0.000185 -0.000182 -0.012920 0.000000 25 C -0.006370 -0.037394 0.003088 0.003150 -0.037772 -0.000000 26 C 0.002781 0.360874 -0.033573 0.000622 0.005137 0.000000 27 C 0.000090 -0.036374 0.370916 0.004684 0.000533 -0.000000 28 C 0.000000 0.003800 -0.038893 -0.040375 0.003701 0.000000 29 C 0.000003 0.000580 0.004634 0.372400 -0.037989 0.000000 30 C -0.000252 0.005503 0.000637 -0.032857 0.370193 0.000000 31 C 0.000000 -0.000239 -0.006537 -0.006779 -0.000198 -0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000023 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000115 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000005 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000087 0.000747 37 H 0.527232 0.002588 -0.000002 0.000000 -0.000011 -0.000000 38 H 0.002588 0.620451 -0.005419 0.000017 -0.000154 0.000000 39 H -0.000002 -0.005419 0.584379 -0.000156 0.000016 0.000000 40 H 0.000000 0.000017 -0.000156 0.580755 -0.004896 0.000000 41 H -0.000011 -0.000154 0.000016 -0.004896 0.564669 0.000000 42 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.528366 43 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.021560 43 1 S 0.001234 2 F -0.000000 3 F 0.000138 4 O -0.001790 5 H -0.000324 6 N 0.000081 7 N 0.002851 8 N -0.036339 9 N -0.000028 10 N 0.000000 11 C -0.000254 12 C -0.000615 13 C 0.371935 14 C -0.040560 15 C 0.006099 16 C 0.000042 17 C -0.000001 18 C -0.000000 19 C -0.000002 20 C 0.000012 21 C -0.001648 22 C 0.001346 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 0.001346 34 H -0.000012 35 H -0.000000 36 H 0.000027 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.021560 43 H 0.579556 Mulliken charges: 1 1 S 0.303772 2 F -0.290209 3 F -0.300917 4 O -0.557397 5 H 0.320347 6 N -0.457831 7 N -0.267373 8 N -0.274918 9 N -0.485728 10 N -0.470728 11 C 0.221723 12 C 0.286648 13 C -0.022999 14 C 0.185743 15 C 0.018536 16 C -0.188816 17 C 0.358760 18 C -0.164277 19 C -0.095151 20 C 0.321103 21 C -0.096629 22 C 0.083965 23 C -0.326268 24 C 0.289434 25 C 0.095504 26 C -0.124834 27 C -0.087963 28 C 0.111819 29 C -0.083080 30 C -0.108192 31 C 0.239843 32 H 0.117262 33 H 0.132615 34 H 0.106490 35 H 0.118569 36 H 0.166777 37 H 0.152710 38 H 0.093669 39 H 0.120487 40 H 0.123064 41 H 0.132218 42 H 0.163787 43 H 0.138464 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.303772 2 F -0.290209 3 F -0.300917 4 O -0.237050 6 N -0.457831 7 N -0.267373 8 N -0.274918 9 N -0.485728 10 N -0.470728 11 C 0.338985 12 C 0.419264 13 C 0.279252 14 C 0.185743 15 C 0.018536 16 C -0.082326 17 C 0.358760 18 C -0.045707 19 C -0.095151 20 C 0.321103 21 C 0.070148 22 C 0.083965 23 C -0.173559 24 C 0.289434 25 C 0.095504 26 C -0.031165 27 C 0.032525 28 C 0.111819 29 C 0.039984 30 C 0.024026 31 C 0.239843 APT charges: 1 1 S 0.137243 2 F -0.614004 3 F -0.258137 4 O -0.377877 5 H 0.154372 6 N -0.470840 7 N -0.229945 8 N -0.358064 9 N -0.200681 10 N -0.397096 11 C 0.241202 12 C 0.333772 13 C 0.441737 14 C 0.104086 15 C 0.185585 16 C -0.195414 17 C 0.621470 18 C 0.315942 19 C -0.411973 20 C 0.099053 21 C 0.192454 22 C 0.130291 23 C -0.420931 24 C 0.146823 25 C 0.155407 26 C -0.125248 27 C 0.038127 28 C -0.013763 29 C 0.017166 30 C -0.153258 31 C 0.255885 32 H 0.059756 33 H 0.088524 34 H 0.081037 35 H 0.014266 36 H 0.049343 37 H 0.109918 38 H 0.058049 39 H 0.040820 40 H 0.043890 41 H 0.088192 42 H 0.042614 43 H -0.019792 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.137243 2 F -0.614004 3 F -0.258137 4 O -0.223505 6 N -0.470840 7 N -0.229945 8 N -0.358064 9 N -0.200681 10 N -0.397096 11 C 0.300958 12 C 0.422296 13 C 0.464559 14 C 0.104086 15 C 0.185585 16 C -0.114377 17 C 0.621470 18 C 0.330208 19 C -0.411973 20 C 0.099053 21 C 0.241797 22 C 0.130291 23 C -0.311013 24 C 0.146823 25 C 0.155407 26 C -0.067199 27 C 0.078948 28 C -0.013763 29 C 0.061056 30 C -0.065066 31 C 0.255885 Electronic spatial extent (au): = 102091.8495 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3335 Y= -4.8651 Z= 1.8984 Tot= 5.2331 Quadrupole moment (field-independent basis, Debye-Ang): XX= -183.4483 YY= -246.3831 ZZ= -218.3575 XY= -8.2407 XZ= 23.3576 YZ= -41.4313 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 32.6146 YY= -30.3201 ZZ= -2.2945 XY= -8.2407 XZ= 23.3576 YZ= -41.4313 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1151.5491 YYY= -4808.2627 ZZZ= -5271.5567 XYY= -489.5648 XXY= -1394.2726 XXZ= -1191.2445 XZZ= -79.9601 YZZ= -2328.6274 YYZ= -1888.1893 XYZ= 116.4888 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7568.8665 YYYY= -71458.2100 ZZZZ= -107825.3070 XXXY= -8360.6191 XXXZ= -5596.4420 YYYX= -9605.4618 YYYZ= -35331.0897 ZZZX= -2279.5465 ZZZY= -49692.8180 XXYY= -12273.6791 XXZZ= -12809.5250 YYZZ= -34309.7238 XXYZ= -9213.5447 YYXZ= -1373.5726 ZZXY= -881.3975 N-N= 2.799054583858D+03 E-N=-9.704771663967D+03 KE= 1.741372076919D+03 Exact polarizability: 166.324 -32.629 305.093 -27.769-103.967 730.349 Approx polarizability: 319.282-276.8871588.545 328.665********2940.923 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.0142 -0.0019 -0.0017 -0.0012 1.0795 1.3176 Low frequencies --- 14.3575 15.1447 26.9474 Diagonal vibrational polarizability: 123.4279653 75.4014798 96.8162205 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 14.3423 15.1394 26.9460 Red. masses -- 6.5817 4.8367 8.1737 Frc consts -- 0.0008 0.0007 0.0035 IR Inten -- 0.3288 0.1455 1.2475 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 -0.02 0.00 -0.04 -0.00 -0.01 0.21 0.06 0.03 2 9 -0.14 -0.01 0.18 0.07 -0.07 -0.08 0.02 0.06 -0.07 3 9 0.10 -0.02 -0.01 -0.09 0.01 0.00 -0.04 0.06 -0.01 4 8 0.10 -0.02 0.01 -0.00 0.01 0.00 -0.08 0.06 0.01 5 1 0.11 -0.03 0.02 0.00 -0.01 -0.02 -0.09 0.08 0.05 6 7 -0.06 0.04 -0.10 0.07 0.04 0.04 -0.06 -0.20 0.08 7 7 -0.02 0.03 -0.07 0.00 0.04 0.04 -0.08 -0.13 -0.07 8 7 0.03 0.01 -0.07 0.01 0.04 0.04 -0.06 -0.07 0.00 9 7 0.09 -0.01 0.00 -0.05 -0.01 -0.00 0.03 0.04 0.02 10 7 -0.14 0.05 -0.08 0.14 0.01 0.04 -0.21 -0.11 -0.01 11 6 -0.07 0.05 -0.08 0.04 0.04 0.04 -0.08 -0.21 -0.02 12 6 0.00 0.02 -0.10 0.04 0.04 0.04 -0.05 -0.11 0.09 13 6 0.08 -0.01 -0.06 -0.03 0.04 0.03 -0.06 0.03 -0.02 14 6 0.10 -0.02 0.01 -0.03 0.01 0.00 -0.06 0.06 -0.01 15 6 0.04 -0.02 0.05 -0.02 -0.01 -0.02 -0.04 0.06 -0.02 16 6 -0.02 -0.02 0.09 0.02 -0.03 -0.04 -0.02 0.06 -0.04 17 6 -0.08 -0.01 0.14 0.03 -0.05 -0.06 0.01 0.06 -0.06 18 6 -0.08 -0.01 0.14 -0.00 -0.05 -0.06 0.03 0.06 -0.07 19 6 -0.02 -0.01 0.10 -0.04 -0.03 -0.04 0.01 0.06 -0.05 20 6 0.04 -0.02 0.05 -0.05 -0.01 -0.02 -0.03 0.06 -0.03 21 6 0.14 -0.03 0.02 -0.06 0.00 -0.00 -0.05 0.07 -0.01 22 6 0.10 -0.02 0.01 -0.05 -0.00 -0.00 0.04 0.06 0.01 23 6 -0.00 -0.01 -0.01 -0.03 -0.01 -0.01 0.24 0.04 0.04 24 6 0.03 -0.01 -0.01 -0.04 -0.01 -0.00 0.12 0.03 0.03 25 6 -0.00 -0.00 -0.02 -0.02 -0.01 0.00 0.08 0.01 0.03 26 6 -0.19 -0.01 -0.05 -0.22 -0.04 -0.04 -0.04 -0.03 -0.01 27 6 -0.22 -0.00 -0.06 -0.18 -0.04 -0.03 -0.11 -0.06 -0.02 28 6 -0.07 0.02 -0.05 0.05 0.00 0.02 -0.05 -0.05 0.01 29 6 0.11 0.04 -0.02 0.24 0.03 0.06 0.08 -0.01 0.05 30 6 0.14 0.03 -0.01 0.20 0.03 0.05 0.14 0.01 0.06 31 6 -0.11 0.04 -0.06 0.10 0.01 0.03 -0.14 -0.08 0.00 32 1 -0.12 0.06 -0.08 0.05 0.04 0.04 -0.09 -0.28 -0.06 33 1 0.03 0.01 -0.10 0.05 0.04 0.04 -0.04 -0.07 0.16 34 1 -0.02 -0.02 0.09 0.05 -0.03 -0.04 -0.03 0.06 -0.02 35 1 -0.13 -0.01 0.19 0.01 -0.06 -0.08 0.06 0.06 -0.10 36 1 0.17 -0.03 0.02 -0.08 0.00 -0.00 -0.11 0.07 -0.02 37 1 -0.04 -0.01 -0.01 -0.01 -0.01 -0.01 0.36 0.03 0.05 38 1 -0.31 -0.04 -0.06 -0.42 -0.08 -0.08 -0.10 -0.04 -0.03 39 1 -0.36 -0.01 -0.08 -0.34 -0.06 -0.07 -0.21 -0.08 -0.05 40 1 0.22 0.06 -0.01 0.42 0.06 0.10 0.12 -0.01 0.08 41 1 0.28 0.04 0.01 0.35 0.05 0.09 0.23 0.04 0.09 42 1 0.09 -0.01 -0.05 -0.05 0.04 0.03 -0.05 0.03 -0.08 43 1 0.12 -0.02 -0.09 -0.03 0.05 0.04 -0.06 0.06 0.02 4 5 6 A A A Frequencies -- 31.2411 39.8720 46.3672 Red. masses -- 8.3305 6.9546 9.3277 Frc consts -- 0.0048 0.0065 0.0118 IR Inten -- 0.4321 0.7058 0.7334 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 0.05 -0.07 0.12 -0.06 0.03 0.05 -0.11 0.00 2 9 -0.20 0.01 0.14 -0.18 0.10 0.03 0.14 0.13 -0.10 3 9 -0.00 0.06 -0.06 0.03 -0.06 -0.02 -0.16 0.02 0.22 4 8 0.06 0.06 -0.02 -0.12 -0.05 -0.05 0.03 -0.02 -0.06 5 1 0.06 0.04 -0.05 -0.12 -0.04 0.01 0.03 -0.03 -0.06 6 7 0.30 -0.19 0.15 0.13 0.09 0.00 0.09 -0.08 0.05 7 7 0.04 -0.09 -0.06 0.19 0.03 0.14 -0.16 -0.03 -0.07 8 7 0.08 -0.01 0.03 -0.01 -0.02 0.05 0.00 0.01 -0.00 9 7 -0.02 0.04 -0.04 -0.08 -0.06 -0.03 -0.00 -0.12 -0.01 10 7 0.08 -0.08 0.02 -0.02 0.11 -0.07 0.05 0.25 -0.13 11 6 0.18 -0.20 0.02 0.27 0.09 0.11 -0.10 -0.07 -0.03 12 6 0.23 -0.07 0.16 -0.05 0.02 -0.03 0.15 -0.03 0.07 13 6 0.02 0.09 -0.01 -0.08 -0.08 0.04 -0.00 0.03 -0.01 14 6 0.03 0.06 -0.03 -0.10 -0.05 -0.03 0.00 -0.02 -0.01 15 6 -0.00 0.04 -0.02 -0.06 -0.02 -0.04 -0.02 0.02 0.04 16 6 -0.06 0.03 0.03 -0.11 0.02 -0.02 0.06 0.05 -0.05 17 6 -0.14 0.02 0.08 -0.11 0.06 0.00 0.04 0.10 -0.00 18 6 -0.17 0.02 0.08 -0.04 0.06 0.01 -0.07 0.10 0.13 19 6 -0.11 0.03 0.03 0.01 0.02 -0.01 -0.14 0.07 0.21 20 6 -0.03 0.04 -0.02 0.00 -0.02 -0.03 -0.11 0.03 0.16 21 6 0.01 0.06 -0.03 -0.13 -0.06 -0.04 0.00 -0.08 0.01 22 6 -0.02 0.05 -0.04 -0.05 -0.06 -0.02 0.01 -0.11 -0.01 23 6 -0.08 0.03 -0.07 0.17 -0.05 0.05 0.03 -0.11 0.00 24 6 -0.05 0.03 -0.05 0.04 -0.05 0.01 0.01 -0.11 -0.01 25 6 -0.03 0.01 -0.04 0.03 -0.03 -0.00 -0.01 -0.07 -0.03 26 6 -0.01 -0.01 -0.05 0.00 -0.00 0.01 -0.00 -0.01 0.02 27 6 0.02 -0.03 -0.04 -0.01 0.03 -0.00 0.01 0.06 -0.00 28 6 0.02 -0.04 -0.01 0.01 0.04 -0.03 0.01 0.07 -0.08 29 6 -0.01 -0.02 -0.00 0.03 0.01 -0.05 -0.01 0.01 -0.12 30 6 -0.04 0.00 -0.02 0.04 -0.02 -0.03 -0.01 -0.06 -0.10 31 6 0.05 -0.06 0.01 -0.01 0.07 -0.05 0.03 0.15 -0.10 32 1 0.19 -0.28 -0.03 0.43 0.14 0.16 -0.20 -0.11 -0.07 33 1 0.29 -0.03 0.24 -0.20 -0.00 -0.11 0.30 -0.01 0.12 34 1 -0.04 0.03 0.03 -0.17 0.02 -0.02 0.15 0.06 -0.14 35 1 -0.23 0.01 0.14 -0.03 0.09 0.02 -0.09 0.12 0.17 36 1 0.02 0.06 -0.02 -0.19 -0.06 -0.05 -0.03 -0.09 0.06 37 1 -0.11 0.02 -0.09 0.29 -0.04 0.08 0.05 -0.11 0.01 38 1 0.00 -0.01 -0.07 -0.02 -0.01 0.04 0.00 -0.02 0.07 39 1 0.04 -0.05 -0.05 -0.03 0.05 0.01 0.02 0.10 0.03 40 1 -0.01 -0.02 0.02 0.04 0.02 -0.08 -0.01 0.01 -0.18 41 1 -0.06 0.02 -0.01 0.06 -0.04 -0.05 -0.02 -0.10 -0.13 42 1 -0.02 0.11 -0.08 -0.06 -0.10 0.10 -0.05 0.05 -0.04 43 1 0.03 0.16 0.05 -0.14 -0.12 0.05 0.03 0.07 -0.00 7 8 9 A A A Frequencies -- 58.9207 68.7474 90.4828 Red. masses -- 9.3855 6.4771 8.5463 Frc consts -- 0.0192 0.0180 0.0412 IR Inten -- 0.3928 1.1747 0.2593 Atom AN X Y Z X Y Z X Y Z 1 16 0.22 0.01 0.04 0.07 0.03 0.00 -0.04 -0.02 -0.11 2 9 -0.05 0.01 0.07 0.09 -0.03 -0.02 -0.05 -0.09 0.11 3 9 0.13 -0.01 -0.06 -0.10 0.05 0.07 -0.01 0.11 -0.05 4 8 0.05 0.01 0.01 0.03 0.03 0.02 0.06 0.10 0.05 5 1 0.05 -0.01 0.07 0.03 0.04 0.02 0.06 0.08 -0.01 6 7 -0.07 -0.01 0.03 -0.16 -0.06 -0.06 -0.23 -0.04 0.14 7 7 -0.14 0.01 -0.01 0.29 -0.06 -0.02 0.11 0.01 0.07 8 7 0.01 0.02 0.03 -0.00 -0.04 -0.05 0.04 0.06 0.12 9 7 -0.20 -0.02 -0.04 -0.00 0.03 -0.01 0.02 -0.08 0.03 10 7 0.35 0.05 0.07 0.15 -0.02 0.05 -0.05 0.24 -0.19 11 6 -0.18 -0.00 -0.01 0.19 -0.07 -0.02 -0.05 -0.05 0.09 12 6 0.05 0.01 0.05 -0.26 -0.04 -0.07 -0.17 0.04 0.16 13 6 0.02 0.03 0.03 0.04 0.01 -0.05 0.02 0.14 0.09 14 6 0.02 0.02 0.02 0.05 0.03 0.00 0.02 0.11 0.05 15 6 0.03 0.01 0.01 0.02 0.02 0.02 0.02 0.07 0.02 16 6 -0.02 0.01 0.05 0.08 -0.00 -0.01 0.00 0.02 0.07 17 6 0.01 0.01 0.03 0.02 -0.01 0.02 -0.00 -0.03 0.03 18 6 0.09 0.01 -0.04 -0.11 -0.01 0.09 0.05 -0.04 -0.08 19 6 0.14 0.00 -0.07 -0.15 0.01 0.11 0.06 0.01 -0.12 20 6 0.10 0.00 -0.04 -0.07 0.02 0.06 0.03 0.07 -0.05 21 6 -0.04 0.02 -0.00 0.07 0.03 0.01 -0.02 0.07 0.04 22 6 -0.04 0.00 -0.01 0.05 0.03 0.00 -0.01 -0.01 -0.00 23 6 0.11 -0.01 0.01 0.00 0.02 -0.02 -0.02 -0.11 -0.09 24 6 -0.13 -0.03 -0.03 -0.04 0.02 -0.02 0.02 -0.13 -0.01 25 6 -0.21 -0.04 -0.05 -0.08 0.01 -0.03 0.05 -0.14 -0.01 26 6 -0.19 -0.04 -0.05 -0.08 -0.00 -0.04 0.05 -0.10 0.02 27 6 -0.12 -0.02 -0.03 -0.06 -0.01 -0.03 0.05 -0.05 0.00 28 6 -0.06 -0.02 -0.02 -0.04 -0.01 -0.01 0.05 -0.05 -0.05 29 6 -0.15 -0.03 -0.04 -0.08 -0.00 -0.01 0.06 -0.09 -0.08 30 6 -0.22 -0.04 -0.05 -0.10 0.01 -0.02 0.06 -0.13 -0.06 31 6 0.14 0.02 0.03 0.05 -0.01 0.02 0.01 0.06 -0.11 32 1 -0.30 -0.01 -0.03 0.37 -0.09 -0.00 -0.04 -0.11 0.06 33 1 0.16 0.01 0.08 -0.52 -0.02 -0.10 -0.27 0.07 0.20 34 1 -0.09 0.01 0.09 0.16 -0.00 -0.06 -0.02 0.02 0.13 35 1 0.11 0.01 -0.05 -0.16 -0.03 0.13 0.07 -0.07 -0.13 36 1 -0.13 0.02 -0.02 0.06 0.03 0.01 -0.03 0.07 0.09 37 1 0.23 -0.02 0.03 -0.01 0.02 -0.02 -0.03 -0.14 -0.13 38 1 -0.22 -0.04 -0.05 -0.08 0.00 -0.05 0.05 -0.11 0.05 39 1 -0.08 -0.02 -0.02 -0.04 -0.02 -0.03 0.05 -0.02 0.03 40 1 -0.13 -0.03 -0.03 -0.08 -0.00 0.00 0.06 -0.08 -0.12 41 1 -0.26 -0.05 -0.06 -0.11 0.01 -0.02 0.06 -0.16 -0.08 42 1 0.03 0.02 0.03 0.04 0.02 -0.11 -0.01 0.16 0.03 43 1 0.02 0.02 0.02 0.06 0.04 -0.03 0.02 0.20 0.15 10 11 12 A A A Frequencies -- 102.4085 130.2671 139.6859 Red. masses -- 6.6242 7.9505 9.8356 Frc consts -- 0.0409 0.0795 0.1131 IR Inten -- 1.3121 1.8093 1.2337 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.03 0.04 -0.02 0.08 -0.06 -0.03 -0.05 -0.01 2 9 -0.03 -0.02 0.03 0.07 -0.03 -0.08 -0.16 0.03 0.06 3 9 -0.09 0.05 0.05 0.10 0.01 -0.15 -0.20 0.00 0.16 4 8 -0.02 0.03 0.01 -0.19 0.02 0.05 -0.03 -0.03 -0.03 5 1 -0.02 0.01 0.12 -0.21 0.13 0.01 -0.03 -0.02 -0.05 6 7 0.18 -0.03 -0.07 0.06 0.05 -0.01 -0.09 0.02 0.09 7 7 -0.01 0.01 -0.16 -0.08 -0.01 0.11 0.02 0.01 0.12 8 7 -0.13 0.04 -0.14 -0.00 -0.08 0.05 0.09 -0.01 0.12 9 7 0.13 -0.03 0.09 0.25 0.05 0.10 0.30 -0.00 0.02 10 7 0.07 0.12 0.02 0.16 0.22 -0.04 0.19 -0.27 0.09 11 6 0.17 -0.03 -0.11 -0.04 0.06 0.07 -0.08 0.02 0.10 12 6 -0.00 0.02 -0.09 0.07 -0.04 -0.02 0.01 0.00 0.10 13 6 -0.06 0.07 -0.13 -0.03 -0.15 0.05 -0.00 -0.02 0.09 14 6 -0.03 0.03 0.02 -0.05 0.01 0.01 -0.02 -0.03 -0.02 15 6 -0.10 0.04 0.06 0.01 0.01 -0.03 0.01 -0.02 -0.04 16 6 -0.11 0.03 0.09 0.03 0.00 -0.05 -0.00 -0.00 -0.05 17 6 -0.00 -0.00 -0.00 -0.02 -0.01 -0.02 -0.02 0.01 -0.03 18 6 0.16 -0.01 -0.16 -0.15 -0.00 0.06 0.10 0.00 -0.11 19 6 0.14 0.00 -0.15 -0.14 0.00 0.04 0.08 -0.01 -0.08 20 6 -0.02 0.03 -0.00 -0.01 0.01 -0.04 -0.03 -0.02 -0.00 21 6 0.09 -0.00 0.07 0.06 0.07 0.02 0.05 -0.04 -0.01 22 6 0.10 -0.02 0.08 0.13 0.09 0.05 0.17 -0.04 0.01 23 6 -0.05 -0.05 0.03 0.04 0.02 -0.04 0.00 0.00 -0.00 24 6 0.03 -0.05 0.06 0.15 0.01 0.04 0.17 0.02 -0.00 25 6 -0.02 -0.05 0.06 0.05 -0.05 0.03 0.07 0.07 -0.05 26 6 -0.05 -0.04 0.06 -0.03 -0.08 0.01 -0.01 0.08 -0.06 27 6 -0.07 -0.03 0.06 -0.12 -0.10 -0.00 -0.12 0.10 -0.11 28 6 -0.06 -0.02 0.04 -0.14 -0.10 0.00 -0.13 0.10 -0.14 29 6 -0.07 -0.04 0.02 -0.13 -0.10 0.01 -0.11 0.09 -0.15 30 6 -0.05 -0.06 0.03 -0.04 -0.07 0.03 0.00 0.07 -0.11 31 6 -0.01 0.03 0.03 -0.02 -0.01 -0.00 -0.02 0.00 -0.08 32 1 0.29 -0.06 -0.11 -0.08 0.13 0.10 -0.15 0.04 0.10 33 1 -0.05 0.03 -0.07 0.14 -0.08 -0.08 0.04 -0.00 0.09 34 1 -0.19 0.03 0.17 0.09 0.00 -0.08 -0.05 -0.00 -0.03 35 1 0.30 -0.01 -0.29 -0.22 -0.02 0.11 0.19 0.02 -0.18 36 1 0.13 -0.01 0.10 0.15 0.08 -0.00 0.08 -0.05 0.01 37 1 -0.14 -0.05 0.00 -0.05 -0.00 -0.09 -0.13 0.02 -0.01 38 1 -0.03 -0.04 0.08 0.01 -0.07 0.01 0.02 0.08 -0.03 39 1 -0.07 -0.02 0.06 -0.15 -0.11 -0.01 -0.16 0.12 -0.09 40 1 -0.08 -0.04 0.01 -0.17 -0.10 0.01 -0.13 0.09 -0.18 41 1 -0.04 -0.07 0.03 -0.01 -0.06 0.04 0.04 0.05 -0.13 42 1 -0.09 0.08 -0.18 0.08 -0.19 0.13 -0.02 -0.01 0.12 43 1 0.02 0.12 -0.15 -0.12 -0.26 0.03 -0.05 -0.02 0.13 13 14 15 A A A Frequencies -- 159.4828 164.1462 179.8290 Red. masses -- 7.9960 9.5313 9.0921 Frc consts -- 0.1198 0.1513 0.1732 IR Inten -- 4.2557 5.0658 1.8360 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 -0.09 0.08 0.00 0.09 -0.00 0.04 -0.11 0.09 2 9 -0.03 0.12 -0.16 -0.21 0.09 0.04 -0.07 -0.07 0.09 3 9 0.12 -0.08 -0.18 -0.20 -0.08 0.21 -0.09 0.28 -0.11 4 8 0.20 -0.03 -0.12 0.10 -0.06 -0.05 -0.10 0.04 -0.16 5 1 0.22 -0.15 -0.14 0.10 -0.09 -0.12 -0.12 0.14 0.02 6 7 -0.11 -0.04 0.08 -0.06 0.00 -0.04 -0.02 0.02 -0.08 7 7 0.10 0.05 -0.09 0.06 -0.02 0.01 0.03 -0.05 0.05 8 7 0.08 0.13 0.01 0.14 -0.03 0.01 0.12 -0.10 0.01 9 7 0.11 -0.05 0.04 -0.02 0.11 -0.03 -0.01 -0.09 0.01 10 7 0.06 0.05 0.11 -0.03 0.33 -0.07 -0.10 -0.01 0.08 11 6 -0.01 -0.06 -0.04 -0.06 0.01 -0.02 -0.06 0.03 -0.00 12 6 -0.05 0.08 0.10 0.06 -0.02 -0.02 0.09 -0.07 -0.07 13 6 0.02 0.19 -0.02 0.07 -0.04 -0.00 0.08 -0.13 0.01 14 6 0.03 -0.01 -0.06 0.05 -0.06 -0.06 0.04 0.01 -0.05 15 6 -0.01 -0.04 -0.09 0.08 -0.09 -0.12 0.14 0.14 -0.11 16 6 -0.04 -0.00 -0.11 0.09 -0.05 -0.16 0.18 0.10 -0.11 17 6 -0.06 0.05 -0.08 0.01 0.01 -0.07 0.01 0.03 -0.05 18 6 -0.10 0.05 0.00 0.09 0.01 -0.06 -0.09 0.02 -0.08 19 6 -0.06 0.00 -0.01 0.07 -0.03 -0.03 -0.07 0.05 -0.12 20 6 0.01 -0.04 -0.09 0.00 -0.08 -0.01 0.03 0.15 -0.11 21 6 -0.04 -0.10 -0.03 -0.00 -0.01 -0.07 0.07 -0.07 0.01 22 6 0.03 -0.09 0.02 -0.01 0.07 -0.03 0.06 -0.09 0.02 23 6 -0.01 -0.03 0.09 -0.01 0.11 -0.02 -0.09 -0.07 0.06 24 6 0.08 -0.01 0.07 -0.01 0.11 -0.02 -0.09 -0.06 0.03 25 6 0.04 0.01 0.08 -0.01 0.03 0.02 -0.09 -0.02 0.04 26 6 -0.01 0.01 0.09 0.01 -0.05 -0.03 -0.05 0.01 0.08 27 6 -0.09 0.01 0.07 0.01 -0.16 0.02 0.03 0.05 0.09 28 6 -0.11 0.01 0.07 -0.01 -0.18 0.12 0.06 0.06 0.09 29 6 -0.08 -0.01 0.06 -0.02 -0.11 0.18 0.04 0.02 0.06 30 6 -0.00 -0.00 0.08 -0.03 0.01 0.13 -0.05 -0.02 0.05 31 6 -0.06 0.02 0.08 -0.01 -0.08 0.09 0.02 0.05 0.09 32 1 -0.02 -0.15 -0.09 -0.14 0.03 -0.02 -0.15 0.09 0.01 33 1 -0.10 0.14 0.19 0.10 -0.03 -0.03 0.15 -0.11 -0.12 34 1 -0.04 -0.00 -0.15 0.07 -0.05 -0.18 0.25 0.10 -0.10 35 1 -0.14 0.07 0.06 0.11 0.04 -0.06 -0.17 -0.01 -0.04 36 1 -0.08 -0.10 -0.01 -0.03 -0.00 -0.13 0.07 -0.07 0.04 37 1 -0.05 -0.01 0.11 -0.00 0.11 -0.01 -0.14 -0.06 0.06 38 1 0.01 0.02 0.11 0.03 -0.04 -0.11 -0.08 0.00 0.10 39 1 -0.11 0.00 0.06 0.04 -0.24 -0.04 0.06 0.06 0.11 40 1 -0.10 -0.01 0.04 -0.04 -0.12 0.26 0.06 0.03 0.04 41 1 0.02 0.01 0.08 -0.05 0.08 0.19 -0.07 -0.02 0.04 42 1 -0.11 0.24 -0.08 0.05 -0.03 0.01 0.15 -0.15 0.05 43 1 0.09 0.30 0.03 0.05 -0.03 0.03 -0.01 -0.20 0.01 16 17 18 A A A Frequencies -- 192.6395 223.8224 246.9288 Red. masses -- 7.5635 7.4646 6.9471 Frc consts -- 0.1654 0.2203 0.2496 IR Inten -- 0.6740 3.9959 0.9948 Atom AN X Y Z X Y Z X Y Z 1 16 -0.16 -0.03 -0.02 -0.00 -0.09 0.14 0.01 -0.06 0.11 2 9 0.02 -0.09 0.13 0.13 -0.07 0.00 -0.07 -0.02 0.10 3 9 -0.01 0.10 0.04 0.02 0.11 -0.05 0.06 -0.01 0.02 4 8 0.01 0.01 -0.04 -0.01 -0.04 -0.15 -0.09 0.01 0.08 5 1 0.01 0.03 -0.11 -0.01 -0.06 0.09 -0.10 0.06 0.02 6 7 0.02 -0.01 -0.06 -0.03 0.00 0.03 0.07 -0.02 0.09 7 7 -0.00 -0.01 -0.05 0.02 -0.00 0.05 -0.13 0.06 -0.07 8 7 -0.02 -0.01 -0.05 0.04 -0.01 0.04 -0.24 0.11 -0.03 9 7 -0.17 -0.02 -0.06 0.02 0.03 -0.10 0.07 0.01 0.00 10 7 0.16 0.02 0.06 0.05 0.11 -0.13 0.01 0.01 -0.10 11 6 0.02 -0.01 -0.05 -0.02 0.00 0.04 0.07 -0.03 0.00 12 6 0.00 -0.01 -0.06 0.01 -0.00 0.04 -0.13 0.08 0.07 13 6 0.03 -0.01 -0.03 -0.02 -0.01 0.02 -0.09 0.06 0.00 14 6 0.03 0.01 -0.00 -0.01 -0.05 -0.03 -0.05 0.01 0.03 15 6 0.09 0.05 0.00 -0.09 0.07 0.11 0.14 -0.01 -0.10 16 6 0.12 0.03 0.01 -0.17 0.06 0.18 0.29 -0.02 -0.19 17 6 0.06 -0.01 0.04 -0.04 0.01 0.07 0.09 -0.01 -0.04 18 6 0.02 -0.01 0.03 0.01 0.01 -0.02 -0.03 -0.01 0.06 19 6 0.03 0.02 0.00 -0.01 0.03 -0.01 0.03 -0.01 0.02 20 6 0.05 0.06 0.02 -0.04 0.07 0.05 0.11 -0.01 -0.04 21 6 -0.12 -0.02 -0.04 0.03 -0.11 -0.03 -0.07 -0.01 0.01 22 6 -0.24 -0.03 -0.07 0.02 -0.09 -0.04 0.05 -0.04 0.02 23 6 0.28 0.01 0.09 -0.06 0.09 0.09 -0.08 0.02 0.06 24 6 0.15 0.01 0.04 -0.00 0.13 -0.05 -0.01 0.04 -0.00 25 6 0.18 0.02 0.05 0.03 0.15 -0.08 -0.01 0.06 -0.04 26 6 0.08 0.02 0.04 0.06 0.04 -0.18 0.01 0.00 -0.10 27 6 -0.12 -0.01 -0.00 0.03 -0.13 -0.14 0.03 -0.06 -0.08 28 6 -0.20 -0.02 -0.03 -0.01 -0.16 -0.04 0.03 -0.07 -0.05 29 6 -0.10 -0.01 -0.02 -0.02 -0.03 0.06 0.01 -0.01 -0.01 30 6 0.10 0.01 0.03 0.01 0.13 0.01 -0.01 0.06 -0.03 31 6 -0.11 -0.00 -0.01 0.00 -0.16 -0.04 0.03 -0.08 -0.06 32 1 0.03 -0.01 -0.05 -0.04 0.01 0.04 0.20 -0.09 -0.01 33 1 0.01 -0.02 -0.07 0.00 -0.01 0.03 -0.20 0.12 0.12 34 1 0.16 0.03 0.01 -0.21 0.06 0.23 0.38 -0.02 -0.23 35 1 -0.04 -0.03 0.07 0.08 0.00 -0.09 -0.16 -0.01 0.18 36 1 -0.12 -0.02 -0.02 0.05 -0.11 -0.01 -0.14 -0.02 0.04 37 1 0.53 0.02 0.16 -0.11 0.15 0.16 -0.17 0.06 0.09 38 1 0.12 0.02 0.07 0.12 0.06 -0.29 0.03 0.02 -0.15 39 1 -0.19 -0.01 -0.01 0.04 -0.21 -0.21 0.04 -0.08 -0.10 40 1 -0.15 -0.02 -0.04 -0.04 -0.05 0.20 0.00 -0.02 0.06 41 1 0.16 0.01 0.04 0.00 0.21 0.07 -0.02 0.07 -0.01 42 1 0.04 -0.01 -0.04 -0.06 -0.00 0.03 -0.12 0.07 0.02 43 1 0.05 -0.02 -0.05 -0.04 0.01 0.05 0.01 0.06 -0.08 19 20 21 A A A Frequencies -- 276.6322 283.7469 293.9414 Red. masses -- 9.8174 6.4601 6.6575 Frc consts -- 0.4426 0.3064 0.3389 IR Inten -- 1.6191 1.7080 1.4038 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.15 -0.15 -0.02 0.06 -0.02 0.04 -0.05 2 9 -0.10 0.18 -0.13 -0.02 0.04 -0.04 0.01 0.02 0.01 3 9 -0.09 0.11 -0.12 -0.02 0.01 -0.02 -0.02 0.13 -0.05 4 8 0.20 0.01 0.35 -0.04 0.02 0.12 0.33 -0.11 -0.09 5 1 0.21 -0.08 0.24 -0.05 0.08 -0.02 0.38 -0.38 -0.21 6 7 0.03 0.02 -0.09 -0.02 -0.00 -0.02 0.08 0.03 -0.00 7 7 -0.02 -0.07 0.07 0.05 0.01 -0.03 -0.16 -0.07 0.14 8 7 -0.00 -0.12 -0.00 0.08 0.02 -0.01 -0.24 -0.13 0.03 9 7 -0.15 -0.00 0.04 0.04 0.02 0.03 0.11 0.03 0.02 10 7 0.12 -0.05 -0.11 -0.12 -0.04 -0.10 -0.06 -0.00 0.01 11 6 -0.01 0.03 0.01 -0.01 -0.01 -0.03 0.04 0.04 0.11 12 6 0.03 -0.09 -0.10 0.05 0.01 -0.00 -0.13 -0.09 -0.04 13 6 0.08 -0.03 0.01 0.04 0.01 -0.01 -0.04 -0.01 0.04 14 6 0.08 0.05 0.12 0.02 0.01 0.03 0.02 -0.05 0.00 15 6 0.01 -0.02 -0.01 -0.00 -0.01 -0.00 0.02 0.00 0.02 16 6 -0.02 -0.01 -0.04 -0.02 -0.01 -0.00 0.00 0.03 0.02 17 6 -0.02 0.02 -0.06 -0.02 0.00 -0.01 0.02 0.02 0.01 18 6 -0.02 0.01 -0.07 -0.01 -0.00 -0.02 0.01 0.02 -0.01 19 6 -0.06 -0.01 -0.05 -0.02 -0.01 -0.01 0.00 0.01 0.00 20 6 -0.04 -0.01 -0.06 -0.01 -0.01 -0.01 0.01 0.02 0.01 21 6 0.05 0.07 0.11 0.08 0.01 0.05 -0.11 -0.05 -0.06 22 6 -0.06 0.02 0.07 -0.03 -0.00 0.02 0.02 0.01 -0.00 23 6 -0.12 -0.01 0.10 0.31 0.03 0.15 0.06 0.02 -0.02 24 6 -0.09 -0.01 0.04 0.13 0.03 0.06 0.08 0.01 0.00 25 6 0.07 -0.01 0.03 -0.10 -0.00 -0.03 -0.03 -0.00 -0.01 26 6 0.13 -0.04 -0.00 -0.18 -0.04 -0.07 -0.08 -0.01 -0.01 27 6 0.00 -0.04 -0.05 0.02 -0.03 -0.03 -0.00 0.01 0.01 28 6 -0.09 -0.05 -0.14 0.21 -0.00 -0.01 0.08 0.02 0.03 29 6 0.02 -0.01 -0.09 -0.00 -0.01 -0.03 -0.01 -0.00 0.01 30 6 0.13 -0.00 -0.04 -0.19 -0.02 -0.07 -0.08 -0.01 -0.01 31 6 -0.07 -0.06 -0.16 0.21 -0.01 -0.02 0.08 0.02 0.04 32 1 -0.03 0.12 0.05 -0.05 -0.02 -0.05 0.15 0.13 0.18 33 1 0.07 -0.14 -0.18 0.07 0.02 0.01 -0.16 -0.14 -0.14 34 1 -0.04 -0.02 -0.01 -0.02 -0.01 -0.01 -0.01 0.02 0.02 35 1 -0.02 -0.00 -0.08 0.01 -0.00 -0.04 0.00 0.02 -0.00 36 1 0.01 0.07 0.13 0.18 0.00 0.09 -0.18 -0.04 -0.14 37 1 -0.13 0.01 0.12 0.49 0.05 0.22 0.05 0.01 -0.04 38 1 0.21 -0.02 -0.00 -0.32 -0.06 -0.12 -0.13 -0.02 -0.02 39 1 -0.02 -0.00 -0.02 0.01 -0.03 -0.03 -0.01 0.00 0.00 40 1 0.02 -0.01 -0.07 -0.01 -0.01 0.00 -0.02 -0.00 0.00 41 1 0.20 -0.04 -0.06 -0.28 -0.04 -0.09 -0.12 -0.01 -0.01 42 1 0.14 -0.03 -0.10 0.03 0.01 0.00 -0.03 0.01 -0.11 43 1 0.08 -0.01 0.03 0.04 0.01 -0.01 0.00 0.05 0.06 22 23 24 A A A Frequencies -- 315.1693 344.4780 354.6916 Red. masses -- 9.9792 7.0410 5.5656 Frc consts -- 0.5840 0.4923 0.4125 IR Inten -- 1.7557 4.3048 4.6811 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.21 -0.17 0.00 0.07 -0.05 -0.03 0.01 0.02 2 9 -0.03 0.08 -0.05 -0.05 0.13 -0.06 -0.04 -0.02 -0.02 3 9 -0.03 0.02 -0.04 -0.05 0.26 -0.10 0.02 -0.16 0.02 4 8 -0.01 0.05 0.33 -0.09 -0.22 -0.04 0.03 0.13 -0.23 5 1 -0.03 0.14 -0.03 -0.11 -0.14 0.04 0.03 0.15 -0.09 6 7 0.03 0.01 0.03 -0.01 -0.02 0.11 0.04 0.02 0.05 7 7 -0.06 -0.00 0.04 -0.01 0.09 -0.07 -0.10 -0.01 0.09 8 7 -0.08 -0.01 0.01 -0.04 0.14 -0.01 -0.13 -0.03 0.03 9 7 0.00 -0.12 -0.18 -0.09 0.04 -0.01 -0.13 0.00 -0.01 10 7 -0.05 0.12 0.15 0.02 -0.01 0.01 0.03 -0.01 -0.01 11 6 0.01 0.01 0.04 0.02 -0.03 -0.00 0.02 0.02 0.09 12 6 -0.04 -0.01 0.02 -0.05 0.10 0.11 -0.09 -0.02 0.03 13 6 0.03 0.00 0.01 -0.02 -0.09 0.01 0.05 0.01 0.02 14 6 0.06 0.06 0.05 0.03 -0.23 0.02 0.08 0.08 0.01 15 6 0.01 -0.01 0.01 0.04 -0.07 0.06 -0.02 0.03 -0.01 16 6 -0.01 -0.03 0.01 0.01 -0.05 0.03 0.02 0.01 -0.05 17 6 -0.01 -0.01 -0.00 0.02 -0.04 0.01 -0.01 -0.00 -0.05 18 6 0.01 -0.01 -0.02 0.05 -0.06 0.01 -0.01 0.00 -0.06 19 6 -0.02 0.00 -0.01 0.00 -0.12 0.05 -0.05 0.02 -0.02 20 6 -0.02 -0.01 -0.02 0.04 -0.05 0.05 -0.07 0.00 -0.01 21 6 0.16 0.04 0.03 0.22 -0.12 0.01 0.34 0.00 0.11 22 6 0.05 -0.14 -0.14 -0.01 0.03 0.01 0.00 0.01 0.02 23 6 0.11 -0.06 -0.11 0.05 0.03 -0.03 0.08 0.01 0.04 24 6 0.03 -0.03 -0.12 -0.04 0.01 -0.02 -0.05 0.00 0.00 25 6 0.00 0.14 -0.11 -0.00 -0.04 0.01 -0.01 -0.00 0.01 26 6 0.01 0.15 -0.10 0.02 -0.02 0.03 0.02 -0.00 0.01 27 6 0.01 0.03 -0.04 0.01 0.01 0.02 0.02 -0.00 0.00 28 6 -0.04 0.00 0.15 -0.02 0.01 -0.01 -0.02 -0.01 -0.02 29 6 -0.04 0.03 0.15 0.01 -0.01 -0.01 0.01 0.00 -0.01 30 6 -0.03 0.14 0.07 0.03 -0.03 0.00 0.03 0.00 0.00 31 6 -0.05 -0.04 0.20 -0.03 0.02 -0.01 -0.04 -0.01 -0.03 32 1 0.05 0.03 0.06 0.07 -0.13 -0.05 0.09 0.04 0.11 33 1 -0.06 -0.01 0.01 -0.10 0.17 0.21 -0.13 -0.03 0.01 34 1 -0.01 -0.03 0.01 0.01 -0.05 0.03 0.06 0.01 -0.08 35 1 0.03 -0.03 -0.05 0.08 -0.05 -0.00 0.03 -0.00 -0.10 36 1 0.22 0.02 0.17 0.51 -0.10 -0.09 0.65 -0.00 0.20 37 1 0.18 -0.05 -0.06 0.13 0.01 -0.03 0.21 0.01 0.07 38 1 0.01 0.16 -0.14 0.02 -0.02 0.05 0.03 -0.00 0.01 39 1 0.05 -0.09 -0.13 0.01 0.03 0.04 0.03 0.01 0.01 40 1 -0.05 0.03 0.20 0.02 -0.00 -0.04 0.02 0.00 0.00 41 1 -0.06 0.27 0.17 0.05 -0.04 -0.00 0.05 -0.00 0.00 42 1 0.07 -0.01 -0.01 -0.13 -0.09 0.20 0.15 -0.02 -0.00 43 1 0.03 -0.01 -0.01 0.08 -0.14 -0.11 0.02 -0.05 -0.02 25 26 27 A A A Frequencies -- 364.9138 396.8476 408.2243 Red. masses -- 8.2310 5.2882 2.9570 Frc consts -- 0.6458 0.4907 0.2903 IR Inten -- 1.0188 5.9073 0.0318 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.01 0.01 -0.00 -0.02 -0.00 -0.00 0.00 0.00 2 9 0.07 -0.03 -0.20 -0.09 0.16 -0.10 0.00 -0.00 0.00 3 9 -0.07 0.05 0.20 0.05 0.09 -0.00 0.00 0.00 0.00 4 8 0.01 0.03 -0.01 -0.07 0.14 -0.16 -0.00 -0.01 0.00 5 1 0.00 0.04 0.05 -0.08 0.17 0.38 -0.00 -0.01 0.00 6 7 0.02 0.00 0.02 0.00 0.02 -0.05 -0.00 0.00 -0.00 7 7 -0.04 0.00 0.01 0.00 -0.05 0.05 0.00 -0.00 0.01 8 7 -0.05 0.00 -0.00 0.02 -0.07 0.02 0.01 -0.01 0.00 9 7 -0.02 0.00 -0.00 0.02 -0.02 0.01 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.01 0.00 -0.00 11 6 0.00 0.00 0.01 -0.01 0.02 0.02 -0.00 0.00 0.00 12 6 -0.03 0.00 0.01 0.02 -0.06 -0.05 0.00 -0.01 -0.00 13 6 0.02 -0.01 0.01 -0.03 0.13 -0.02 -0.01 0.02 -0.01 14 6 0.03 0.01 0.01 -0.01 0.09 0.00 -0.01 -0.00 -0.00 15 6 0.11 0.04 -0.11 -0.03 -0.01 0.06 -0.00 -0.00 0.00 16 6 -0.12 0.01 0.05 0.07 -0.16 0.05 0.00 0.00 -0.00 17 6 -0.25 -0.04 0.09 0.07 -0.19 0.03 0.00 0.00 -0.00 18 6 -0.28 -0.04 0.21 0.07 -0.20 0.11 -0.00 0.00 0.00 19 6 0.29 -0.08 -0.22 0.05 -0.13 0.04 0.00 -0.00 0.00 20 6 0.30 0.00 -0.17 0.01 -0.02 0.10 0.00 -0.00 0.00 21 6 0.05 0.00 0.01 -0.06 0.05 0.01 0.00 -0.00 0.00 22 6 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 23 6 0.01 0.00 0.01 -0.01 -0.02 0.01 -0.01 -0.00 -0.00 24 6 -0.01 0.00 0.00 0.02 -0.01 0.01 -0.01 -0.00 -0.00 25 6 -0.00 -0.01 0.00 0.01 0.02 -0.01 0.00 0.00 0.00 26 6 0.00 -0.01 0.01 -0.00 0.02 -0.02 -0.20 -0.03 -0.04 27 6 0.00 -0.00 0.01 -0.01 -0.00 -0.01 0.21 0.03 0.04 28 6 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.20 -0.03 -0.04 30 6 0.01 -0.01 -0.00 -0.02 0.02 -0.00 0.21 0.04 0.05 31 6 -0.00 0.00 -0.01 0.02 -0.01 0.01 -0.01 -0.00 -0.00 32 1 0.03 0.00 0.02 -0.04 0.08 0.04 -0.01 0.01 0.00 33 1 -0.04 0.01 0.01 0.04 -0.09 -0.11 0.01 -0.01 -0.01 34 1 -0.11 0.01 0.11 0.19 -0.16 0.15 0.01 0.00 -0.01 35 1 -0.43 0.05 0.41 0.01 -0.25 0.13 -0.00 0.00 0.01 36 1 0.07 0.00 0.02 -0.12 0.04 0.04 -0.00 -0.00 -0.00 37 1 0.03 0.01 0.01 -0.03 -0.02 -0.01 0.04 -0.00 0.01 38 1 0.00 -0.01 0.01 0.00 0.02 -0.03 -0.46 -0.08 -0.10 39 1 0.00 0.01 0.01 -0.03 -0.02 -0.03 0.42 0.07 0.09 40 1 0.00 -0.00 -0.01 -0.01 0.00 0.02 -0.44 -0.07 -0.09 41 1 0.01 -0.01 -0.00 -0.03 0.03 0.00 0.42 0.07 0.09 42 1 0.05 -0.02 0.03 -0.14 0.20 -0.27 -0.04 0.03 -0.04 43 1 0.02 -0.04 -0.02 0.05 0.35 0.13 0.01 0.06 0.02 28 29 30 A A A Frequencies -- 413.9506 441.8746 450.0454 Red. masses -- 2.2727 5.3761 9.7156 Frc consts -- 0.2294 0.6185 1.1594 IR Inten -- 1.5377 2.0080 48.0540 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 -0.01 0.02 -0.06 0.07 0.01 0.01 -0.01 2 9 0.01 -0.05 0.03 0.01 0.01 0.01 -0.21 -0.24 -0.20 3 9 0.02 0.01 0.00 -0.01 -0.02 0.01 0.26 0.13 0.20 4 8 -0.04 -0.08 0.05 -0.04 0.01 0.06 0.08 -0.01 0.06 5 1 -0.05 -0.06 -0.08 -0.05 0.07 0.41 0.10 -0.15 0.34 6 7 -0.01 0.02 -0.03 0.01 0.01 0.02 -0.01 -0.01 0.00 7 7 0.02 -0.04 0.06 -0.04 -0.00 0.04 0.02 0.01 -0.01 8 7 0.03 -0.06 0.02 -0.03 -0.01 0.01 0.01 0.01 -0.00 9 7 -0.02 0.01 -0.00 -0.03 0.10 -0.18 -0.02 -0.01 -0.00 10 7 0.01 0.00 0.00 -0.09 -0.03 0.05 -0.03 0.00 -0.00 11 6 -0.02 0.03 0.02 0.00 0.01 0.04 -0.00 -0.01 -0.01 12 6 0.03 -0.05 -0.03 -0.03 -0.01 0.02 0.01 0.01 0.01 13 6 -0.10 0.16 -0.05 0.01 0.04 -0.02 -0.02 -0.05 0.00 14 6 -0.05 -0.07 -0.00 0.04 -0.00 -0.05 -0.03 -0.00 0.02 15 6 -0.03 -0.01 0.00 0.03 0.00 -0.04 -0.07 0.12 -0.00 16 6 0.03 0.03 -0.06 -0.02 -0.01 0.02 -0.05 0.17 -0.13 17 6 -0.01 0.04 -0.02 0.01 0.00 0.01 -0.13 -0.05 -0.28 18 6 -0.03 0.05 0.01 0.02 0.00 -0.01 0.03 -0.01 -0.10 19 6 0.04 0.00 -0.01 -0.03 0.03 0.02 -0.06 -0.17 0.15 20 6 0.02 -0.01 0.00 -0.00 0.00 -0.02 0.05 0.14 0.27 21 6 0.08 -0.04 0.02 0.08 0.01 -0.09 0.01 0.00 0.01 22 6 0.01 0.00 0.01 -0.04 0.00 -0.14 -0.03 0.00 -0.00 23 6 0.03 0.00 -0.00 -0.11 0.14 -0.03 -0.03 -0.01 -0.01 24 6 -0.02 0.00 -0.01 0.07 0.14 -0.09 0.02 -0.02 0.00 25 6 -0.02 -0.01 -0.00 0.19 -0.09 0.04 0.06 0.02 0.00 26 6 0.02 0.00 0.01 -0.00 -0.10 0.06 0.00 0.01 -0.01 27 6 -0.00 0.00 0.00 -0.12 -0.02 0.03 -0.03 -0.00 -0.02 28 6 -0.01 -0.00 -0.00 0.05 0.03 0.03 0.02 0.00 0.01 29 6 0.03 0.00 0.01 -0.09 -0.10 -0.07 -0.04 -0.00 -0.00 30 6 -0.01 -0.00 -0.00 0.03 -0.15 -0.00 0.00 0.01 -0.00 31 6 -0.03 -0.00 -0.01 0.17 0.16 0.04 0.06 -0.00 0.02 32 1 -0.06 0.08 0.04 0.02 0.02 0.04 -0.00 -0.02 -0.01 33 1 0.06 -0.08 -0.08 -0.05 -0.01 0.01 0.02 0.02 0.02 34 1 0.04 0.03 -0.10 -0.06 -0.01 0.08 0.04 0.16 0.03 35 1 -0.03 0.09 0.05 0.02 -0.02 -0.02 0.20 0.26 -0.06 36 1 0.21 -0.04 0.01 0.14 0.01 -0.06 0.06 0.00 0.04 37 1 0.06 0.00 0.00 -0.20 0.23 0.08 -0.04 -0.02 -0.02 38 1 0.05 0.01 0.01 -0.12 -0.13 0.14 -0.03 0.01 -0.02 39 1 0.00 0.00 0.00 -0.27 -0.01 0.03 -0.08 -0.02 -0.03 40 1 0.07 0.01 0.01 -0.22 -0.10 -0.20 -0.09 -0.01 -0.01 41 1 -0.01 -0.01 -0.00 -0.06 -0.20 -0.05 -0.03 0.01 -0.00 42 1 -0.43 0.30 -0.38 -0.07 0.08 -0.11 0.09 -0.10 0.12 43 1 0.11 0.56 0.17 0.07 0.14 0.03 -0.11 -0.17 -0.04 31 32 33 A A A Frequencies -- 459.0799 481.2928 486.8122 Red. masses -- 6.1773 4.2414 1.2387 Frc consts -- 0.7671 0.5789 0.1730 IR Inten -- 0.3131 9.3514 11.8169 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.05 -0.05 -0.00 0.02 -0.01 -0.01 0.01 -0.01 2 9 0.02 0.01 0.03 0.03 -0.02 0.01 0.01 0.00 0.02 3 9 -0.03 -0.03 -0.04 -0.03 0.01 0.03 -0.01 -0.03 -0.01 4 8 0.00 -0.03 -0.04 -0.05 0.01 -0.03 0.03 -0.02 -0.01 5 1 0.01 -0.05 -0.11 -0.06 0.07 0.50 0.04 -0.12 0.96 6 7 -0.01 -0.00 -0.01 0.02 0.01 -0.00 -0.00 -0.00 0.01 7 7 0.02 0.00 -0.01 -0.03 -0.01 0.01 0.00 0.01 -0.00 8 7 0.02 0.00 -0.00 -0.02 -0.01 0.00 0.00 0.01 -0.00 9 7 -0.10 -0.08 0.10 -0.02 -0.05 0.05 0.00 -0.01 0.00 10 7 -0.10 -0.00 -0.07 -0.00 0.01 -0.02 0.00 0.01 0.01 11 6 -0.00 -0.00 -0.02 0.00 0.01 0.01 -0.00 -0.00 0.00 12 6 0.02 0.00 -0.01 -0.02 -0.01 -0.01 0.00 0.01 0.01 13 6 -0.01 -0.01 0.01 0.03 0.06 -0.00 -0.01 -0.02 -0.00 14 6 -0.01 -0.03 0.06 0.04 -0.02 0.00 -0.00 -0.02 0.00 15 6 -0.05 -0.01 0.06 0.21 -0.05 -0.17 -0.03 0.01 0.01 16 6 0.05 0.01 -0.04 -0.12 0.01 0.07 0.03 0.01 -0.02 17 6 0.01 0.03 0.00 -0.03 0.03 0.01 0.04 0.02 -0.02 18 6 -0.06 0.03 0.01 0.08 0.03 -0.09 -0.04 0.02 0.01 19 6 0.07 0.00 -0.08 -0.21 -0.03 0.19 0.02 0.01 -0.04 20 6 -0.04 -0.02 -0.02 0.18 -0.07 -0.12 -0.03 0.01 -0.01 21 6 0.04 -0.03 0.11 -0.01 0.01 0.00 0.01 0.00 -0.01 22 6 -0.11 -0.01 0.07 -0.00 0.02 0.03 0.00 0.02 0.00 23 6 -0.11 -0.12 -0.04 -0.00 -0.07 0.01 0.02 -0.02 0.00 24 6 0.05 -0.10 0.09 -0.00 -0.06 0.04 0.01 -0.02 -0.00 25 6 0.24 0.13 0.06 0.01 0.04 0.01 -0.01 -0.00 -0.02 26 6 0.03 0.08 -0.04 0.00 0.03 -0.01 -0.00 0.01 -0.02 27 6 -0.16 -0.02 -0.07 -0.01 0.00 -0.01 0.01 0.01 -0.01 28 6 0.07 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.01 29 6 -0.18 0.04 -0.00 -0.02 0.03 0.01 0.01 -0.00 0.00 30 6 0.01 0.12 0.01 -0.00 0.05 0.00 -0.01 0.00 -0.01 31 6 0.29 -0.06 0.06 0.03 -0.05 0.01 -0.02 -0.01 0.01 32 1 -0.02 -0.01 -0.02 0.01 0.02 0.01 -0.00 -0.01 -0.00 33 1 0.04 0.00 -0.00 -0.05 -0.02 -0.03 -0.00 0.01 0.01 34 1 0.08 0.01 -0.11 -0.37 0.01 0.20 -0.01 0.01 0.08 35 1 -0.14 0.03 0.08 0.25 0.05 -0.23 -0.13 0.01 0.08 36 1 0.16 -0.03 0.10 -0.06 0.01 -0.03 -0.00 0.00 -0.03 37 1 -0.15 -0.19 -0.15 0.02 -0.10 -0.04 0.04 -0.03 -0.00 38 1 -0.09 0.07 -0.13 0.00 0.03 -0.04 0.00 0.01 -0.01 39 1 -0.36 -0.07 -0.13 -0.03 -0.01 -0.02 0.03 -0.00 -0.02 40 1 -0.41 -0.01 0.03 -0.04 0.02 0.04 0.03 0.00 0.00 41 1 -0.12 0.12 -0.00 -0.01 0.05 0.00 -0.00 0.01 -0.00 42 1 -0.03 -0.00 0.01 -0.10 0.12 -0.14 -0.02 -0.02 0.02 43 1 0.02 0.01 0.00 0.16 0.22 0.05 -0.02 -0.03 -0.01 34 35 36 A A A Frequencies -- 538.0333 539.9898 550.9185 Red. masses -- 8.0661 6.2979 6.0081 Frc consts -- 1.3757 1.0820 1.0744 IR Inten -- 38.6907 107.0510 7.4109 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.13 0.14 0.00 0.10 0.04 -0.07 -0.02 -0.01 2 9 0.02 -0.02 0.01 -0.04 0.07 -0.05 0.01 0.01 0.01 3 9 -0.03 0.02 -0.04 0.07 -0.07 0.10 0.01 0.02 0.01 4 8 -0.03 0.05 -0.03 0.03 -0.11 0.07 0.05 -0.00 -0.01 5 1 -0.04 0.12 -0.25 0.05 -0.21 -0.20 0.08 -0.16 0.01 6 7 0.01 0.00 -0.00 -0.01 0.00 0.00 -0.02 -0.00 -0.00 7 7 -0.01 -0.00 -0.00 0.02 0.00 0.00 0.03 0.00 -0.00 8 7 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.01 0.00 0.00 9 7 -0.01 -0.04 0.01 0.03 -0.05 0.01 -0.13 -0.00 -0.03 10 7 -0.09 0.12 0.26 -0.02 0.03 0.05 -0.09 -0.02 -0.01 11 6 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.01 12 6 -0.01 -0.00 -0.00 0.02 0.00 0.01 0.03 0.00 0.00 13 6 0.05 0.01 0.01 -0.09 -0.01 -0.03 -0.12 -0.03 -0.02 14 6 0.03 0.01 0.02 -0.06 -0.04 -0.05 -0.11 0.04 -0.05 15 6 0.00 -0.07 0.03 0.02 0.19 -0.09 -0.03 0.01 -0.03 16 6 -0.01 0.02 -0.04 0.03 -0.06 0.11 0.02 -0.04 -0.01 17 6 -0.04 0.05 -0.00 0.07 -0.15 0.03 -0.01 -0.02 0.04 18 6 -0.00 0.06 -0.01 0.02 -0.17 0.01 0.03 -0.03 0.03 19 6 0.05 -0.11 0.03 -0.16 0.28 -0.07 -0.02 0.03 0.03 20 6 -0.00 -0.09 0.05 0.01 0.24 -0.14 0.04 0.01 -0.03 21 6 -0.02 0.02 0.01 0.04 -0.10 -0.02 -0.00 0.05 -0.01 22 6 0.01 0.01 0.02 -0.07 -0.05 -0.01 0.39 0.03 0.10 23 6 -0.01 -0.11 0.06 -0.02 -0.06 0.01 0.11 0.00 0.03 24 6 0.02 -0.10 -0.08 0.01 -0.05 -0.00 -0.18 -0.01 -0.05 25 6 0.06 -0.08 -0.22 0.02 -0.01 -0.05 -0.05 -0.01 -0.02 26 6 0.05 0.02 -0.22 0.01 0.01 -0.05 0.11 0.02 0.02 27 6 0.03 0.06 -0.22 0.01 0.02 -0.05 -0.08 -0.03 -0.01 28 6 -0.03 0.04 0.07 -0.00 0.01 0.01 -0.15 -0.03 -0.03 29 6 0.04 -0.13 -0.13 0.01 -0.02 -0.03 -0.07 -0.03 -0.02 30 6 0.07 -0.13 -0.16 0.01 -0.02 -0.04 0.11 0.01 0.02 31 6 -0.04 0.01 0.28 -0.02 -0.03 0.07 0.26 0.09 0.04 32 1 0.01 0.00 0.00 -0.02 -0.00 -0.00 -0.02 -0.01 -0.01 33 1 -0.02 -0.00 -0.01 0.04 0.00 0.02 0.06 0.00 0.01 34 1 -0.02 0.02 -0.15 0.12 -0.06 0.32 0.03 -0.04 0.02 35 1 0.05 0.16 0.02 -0.07 -0.45 -0.12 0.08 -0.05 -0.05 36 1 -0.10 0.02 0.02 0.27 -0.10 0.02 -0.30 0.05 -0.07 37 1 -0.03 -0.13 0.03 0.01 -0.09 -0.03 0.31 0.01 0.09 38 1 0.06 0.01 -0.13 -0.00 0.00 -0.03 0.31 0.05 0.06 39 1 0.09 -0.09 -0.33 0.01 -0.01 -0.07 0.05 -0.01 0.01 40 1 0.08 -0.09 -0.31 0.01 -0.01 -0.07 0.06 -0.01 0.02 41 1 0.07 -0.07 -0.12 -0.00 -0.01 -0.03 0.30 0.05 0.07 42 1 0.06 0.01 -0.01 -0.15 -0.00 -0.02 -0.03 -0.08 0.08 43 1 0.06 0.01 0.00 -0.08 0.02 -0.00 -0.25 -0.14 -0.02 37 38 39 A A A Frequencies -- 565.0738 566.0443 574.1839 Red. masses -- 3.9667 6.2871 3.4480 Frc consts -- 0.7463 1.1869 0.6698 IR Inten -- 7.4401 2.4432 15.7099 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.06 0.01 0.01 0.02 0.00 0.01 0.03 0.00 2 9 -0.02 -0.01 0.05 -0.02 -0.00 0.02 -0.04 -0.02 -0.00 3 9 -0.04 0.04 0.01 -0.02 0.01 0.01 -0.01 -0.01 0.00 4 8 0.07 0.04 -0.03 0.02 0.02 -0.02 -0.05 -0.00 0.02 5 1 0.11 -0.16 -0.25 0.03 -0.04 -0.11 -0.07 0.15 -0.10 6 7 -0.02 -0.00 -0.01 -0.01 -0.00 -0.01 0.02 0.00 0.01 7 7 0.05 -0.00 -0.01 0.02 -0.00 -0.01 -0.04 -0.00 0.01 8 7 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 7 -0.01 0.04 0.01 0.02 -0.03 0.03 0.09 -0.01 -0.00 10 7 0.01 0.04 0.00 0.00 -0.11 0.08 -0.06 -0.01 -0.04 11 6 -0.01 -0.00 -0.01 -0.00 -0.00 -0.01 0.01 0.00 0.01 12 6 0.04 0.00 0.00 0.02 0.00 -0.01 -0.04 -0.00 0.00 13 6 -0.14 -0.03 -0.01 -0.04 -0.01 0.01 0.11 0.02 0.01 14 6 -0.12 0.05 -0.02 -0.03 0.02 0.03 0.10 -0.02 0.01 15 6 -0.08 -0.04 0.02 -0.03 -0.01 0.03 -0.00 -0.00 0.04 16 6 -0.08 -0.02 0.01 -0.04 0.01 0.02 -0.07 0.03 0.04 17 6 0.21 -0.00 -0.15 0.13 0.00 -0.10 0.15 -0.01 -0.14 18 6 0.01 0.01 0.07 -0.01 0.01 0.02 -0.03 0.01 0.02 19 6 -0.02 -0.01 0.08 -0.03 -0.02 0.03 0.02 0.01 -0.02 20 6 0.16 -0.06 -0.10 0.08 -0.03 -0.06 -0.02 0.01 0.00 21 6 0.06 0.09 0.05 0.01 0.01 0.05 -0.02 -0.04 -0.04 22 6 -0.04 0.06 -0.00 -0.07 -0.02 0.01 -0.10 -0.04 -0.04 23 6 -0.01 0.02 -0.01 -0.01 -0.04 0.01 0.02 0.00 0.01 24 6 0.01 0.02 -0.00 0.02 -0.02 0.01 0.00 -0.00 0.00 25 6 0.03 -0.03 0.01 -0.00 0.11 -0.07 -0.15 -0.03 -0.01 26 6 -0.01 -0.03 -0.00 -0.00 0.09 -0.07 0.03 -0.00 0.03 27 6 0.01 0.06 -0.04 0.02 -0.18 0.06 -0.01 0.02 0.01 28 6 0.04 0.05 -0.01 0.01 -0.14 0.07 -0.18 -0.02 -0.05 29 6 0.01 0.05 -0.02 0.02 -0.21 0.05 -0.02 0.03 0.00 30 6 -0.01 -0.04 -0.00 -0.00 0.08 -0.05 0.05 0.00 0.03 31 6 -0.04 -0.13 0.05 -0.05 0.47 -0.16 0.19 -0.02 0.04 32 1 -0.03 -0.01 -0.02 -0.01 -0.00 -0.01 0.02 0.01 0.02 33 1 0.10 0.00 0.01 0.04 -0.00 -0.00 -0.08 -0.00 -0.01 34 1 -0.37 -0.02 0.14 -0.22 0.01 0.10 -0.24 0.03 0.13 35 1 -0.30 0.02 0.35 -0.21 0.01 0.19 -0.31 0.01 0.27 36 1 0.26 0.09 0.08 0.12 0.00 0.10 0.03 -0.04 -0.02 37 1 -0.02 0.05 0.03 -0.03 -0.06 -0.03 -0.07 -0.00 -0.02 38 1 -0.09 -0.05 0.04 0.03 0.12 -0.24 0.34 0.05 0.11 39 1 -0.06 0.07 -0.03 0.07 -0.32 -0.05 0.27 0.09 0.09 40 1 -0.04 0.05 -0.09 -0.01 -0.23 0.19 0.26 0.07 0.05 41 1 -0.06 -0.08 -0.04 -0.05 0.22 0.06 0.34 0.03 0.07 42 1 -0.00 -0.09 0.11 0.00 -0.02 0.04 0.04 0.06 -0.07 43 1 -0.30 -0.17 -0.02 -0.07 -0.04 0.00 0.20 0.10 0.01 40 41 42 A A A Frequencies -- 582.0953 597.7240 629.7842 Red. masses -- 3.8811 7.1390 8.4786 Frc consts -- 0.7748 1.5028 1.9813 IR Inten -- 5.1481 35.0940 75.4912 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.07 0.01 0.01 -0.10 -0.08 0.01 -0.20 -0.01 2 9 -0.04 -0.02 -0.01 -0.02 0.09 -0.01 -0.05 -0.10 -0.07 3 9 -0.00 -0.00 0.00 0.03 -0.09 0.06 0.00 0.02 -0.02 4 8 -0.05 -0.01 0.03 -0.04 -0.06 -0.06 -0.04 -0.12 -0.05 5 1 -0.08 0.17 -0.15 -0.05 0.02 -0.14 -0.07 0.01 -0.07 6 7 0.02 0.01 0.02 -0.00 -0.01 -0.04 0.04 -0.00 0.01 7 7 -0.05 0.00 0.01 0.03 -0.01 -0.03 -0.08 0.01 -0.02 8 7 0.01 -0.00 -0.00 -0.02 0.00 0.01 0.07 -0.00 0.01 9 7 -0.08 -0.07 -0.06 -0.06 0.17 0.05 -0.07 0.14 0.21 10 7 0.05 -0.00 -0.02 -0.01 0.02 0.06 -0.01 0.01 0.06 11 6 0.01 0.01 0.02 0.00 -0.01 -0.04 0.02 0.00 0.00 12 6 -0.05 -0.00 0.01 0.03 0.00 -0.03 -0.08 0.01 -0.01 13 6 0.11 0.02 -0.01 0.06 0.03 0.09 0.13 0.00 0.02 14 6 0.09 -0.02 -0.04 0.04 -0.07 0.20 0.08 -0.09 -0.01 15 6 -0.01 -0.00 0.03 0.05 0.07 0.17 0.05 -0.02 -0.11 16 6 -0.07 0.02 0.04 0.07 0.15 0.11 -0.07 -0.08 -0.01 17 6 0.14 -0.02 -0.13 0.08 0.01 -0.04 -0.00 -0.05 -0.04 18 6 -0.02 0.00 0.04 -0.15 -0.04 -0.18 0.09 0.01 0.15 19 6 0.03 0.04 -0.02 -0.15 -0.16 -0.10 0.10 0.29 0.00 20 6 -0.03 0.02 0.02 0.06 0.04 -0.09 -0.14 0.07 0.06 21 6 -0.03 -0.05 -0.07 -0.10 -0.08 0.16 -0.03 0.16 -0.02 22 6 0.25 -0.06 0.02 0.08 0.02 0.18 -0.01 0.34 0.14 23 6 0.00 -0.03 0.02 0.02 0.13 -0.06 0.02 -0.04 -0.04 24 6 -0.05 -0.03 -0.01 -0.01 0.10 -0.02 -0.01 -0.04 0.05 25 6 0.11 0.03 0.04 0.03 -0.03 -0.02 0.01 0.02 -0.03 26 6 -0.01 0.01 0.03 0.02 -0.05 -0.06 0.02 0.02 -0.08 27 6 -0.02 -0.00 0.03 0.01 0.01 -0.08 0.01 -0.02 -0.07 28 6 0.13 0.02 0.03 0.02 0.02 0.00 0.02 -0.01 0.01 29 6 -0.01 0.01 0.01 0.01 -0.01 -0.03 0.01 -0.04 -0.03 30 6 -0.03 0.01 0.01 0.01 -0.05 -0.01 0.02 0.02 -0.05 31 6 -0.11 -0.04 -0.04 -0.03 0.03 0.04 -0.02 0.05 0.03 32 1 0.03 0.01 0.02 -0.01 -0.00 -0.04 0.03 -0.00 0.00 33 1 -0.11 0.00 0.00 0.05 -0.01 -0.05 -0.23 0.02 -0.03 34 1 -0.22 0.01 0.13 0.03 0.15 0.17 -0.12 -0.08 0.04 35 1 -0.28 -0.01 0.26 -0.25 -0.11 -0.14 0.04 -0.02 0.16 36 1 -0.35 -0.05 -0.11 -0.36 -0.07 0.05 0.06 0.20 -0.30 37 1 0.14 -0.06 0.01 -0.00 0.21 0.05 -0.02 0.01 0.03 38 1 -0.26 -0.04 -0.03 -0.02 -0.06 -0.04 0.00 0.02 -0.12 39 1 -0.27 -0.03 -0.02 -0.02 -0.01 -0.10 -0.00 -0.08 -0.12 40 1 -0.24 -0.03 -0.02 -0.02 -0.01 -0.11 -0.03 -0.04 -0.04 41 1 -0.25 -0.03 -0.05 -0.02 -0.07 -0.02 -0.02 0.05 -0.03 42 1 0.04 0.05 -0.08 -0.07 0.08 -0.02 -0.05 0.08 -0.09 43 1 0.17 0.09 0.00 0.24 0.17 0.07 0.29 0.17 0.05 43 44 45 A A A Frequencies -- 653.3529 661.2311 662.7230 Red. masses -- 6.9758 5.0982 6.0006 Frc consts -- 1.7544 1.3133 1.5528 IR Inten -- 176.8725 55.1447 53.7006 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.05 -0.05 -0.00 -0.00 0.02 0.01 0.02 -0.04 2 9 -0.05 -0.10 -0.07 0.03 0.05 0.04 -0.02 -0.05 -0.03 3 9 -0.06 0.02 -0.07 0.02 0.00 0.03 -0.03 0.01 -0.03 4 8 -0.00 0.06 -0.01 0.02 -0.01 0.01 0.01 0.03 -0.00 5 1 -0.01 0.07 0.29 0.03 -0.10 -0.07 0.02 -0.02 0.16 6 7 0.00 -0.01 -0.03 0.12 -0.01 -0.00 0.10 -0.02 -0.03 7 7 0.03 -0.01 -0.02 -0.19 0.01 -0.05 -0.13 -0.01 -0.06 8 7 -0.03 0.00 0.01 0.30 -0.01 0.06 0.21 -0.00 0.06 9 7 0.03 0.03 0.01 0.03 -0.03 0.01 -0.02 0.05 -0.03 10 7 -0.00 -0.02 0.03 0.01 -0.02 -0.00 -0.01 0.03 0.01 11 6 -0.01 -0.01 -0.02 0.04 -0.00 -0.02 0.02 -0.01 -0.04 12 6 0.02 -0.00 -0.02 -0.20 0.01 -0.05 -0.15 0.01 -0.06 13 6 0.05 0.02 0.07 -0.04 0.00 0.02 0.01 0.02 0.09 14 6 -0.00 0.03 0.09 -0.06 0.01 -0.06 -0.04 0.03 0.05 15 6 -0.06 -0.03 -0.00 -0.03 0.02 0.01 -0.11 -0.01 0.06 16 6 -0.01 -0.08 -0.07 0.02 0.02 0.01 0.03 -0.04 -0.05 17 6 -0.05 -0.02 -0.01 0.01 0.01 0.02 -0.05 -0.01 0.01 18 6 0.12 0.05 0.13 -0.05 -0.02 -0.06 0.07 0.02 0.05 19 6 0.05 0.23 0.10 -0.03 -0.12 -0.03 -0.01 0.11 0.07 20 6 0.05 -0.02 -0.06 0.02 0.00 0.00 0.11 -0.02 -0.09 21 6 -0.04 -0.20 0.14 0.02 0.06 -0.04 -0.01 -0.12 0.10 22 6 -0.02 -0.20 0.09 -0.03 0.04 -0.04 0.01 -0.12 0.05 23 6 0.01 0.08 -0.03 0.00 -0.05 0.01 -0.01 0.09 -0.02 24 6 -0.04 0.07 -0.01 -0.04 -0.03 -0.01 0.03 0.07 -0.00 25 6 0.01 -0.06 0.02 0.01 -0.03 0.01 -0.01 0.04 -0.01 26 6 0.07 -0.20 -0.13 0.05 -0.10 -0.07 -0.05 0.14 0.10 27 6 0.04 0.02 -0.21 0.01 0.02 -0.12 -0.03 -0.02 0.17 28 6 0.00 0.06 -0.02 0.01 0.03 -0.01 -0.01 -0.04 0.01 29 6 -0.05 0.14 0.10 -0.04 0.10 0.09 0.06 -0.14 -0.13 30 6 -0.03 -0.07 0.20 -0.02 -0.02 0.15 0.03 0.03 -0.21 31 6 -0.01 0.14 -0.04 -0.01 0.09 -0.05 0.01 -0.13 0.07 32 1 -0.03 0.00 -0.02 0.03 -0.00 -0.02 -0.01 -0.00 -0.04 33 1 0.06 -0.02 -0.04 -0.67 0.03 -0.13 -0.49 0.01 -0.14 34 1 -0.00 -0.08 -0.06 0.03 0.02 -0.00 0.10 -0.04 -0.08 35 1 0.19 0.10 0.11 -0.05 -0.04 -0.07 0.12 0.04 0.02 36 1 -0.12 -0.21 0.27 0.15 0.06 -0.02 -0.08 -0.13 0.18 37 1 0.13 0.07 -0.01 0.11 -0.07 0.01 -0.04 0.13 0.02 38 1 0.03 -0.21 -0.07 0.00 -0.11 -0.04 -0.02 0.15 0.06 39 1 0.00 0.06 -0.19 -0.03 0.03 -0.11 0.02 -0.04 0.16 40 1 -0.05 0.15 0.02 -0.08 0.10 0.06 0.09 -0.14 -0.10 41 1 -0.03 -0.12 0.16 -0.04 -0.04 0.13 0.05 0.05 -0.19 42 1 0.09 0.01 0.07 -0.04 -0.01 0.09 0.04 0.01 0.13 43 1 0.05 -0.02 0.02 -0.17 -0.00 0.12 -0.07 -0.01 0.13 46 47 48 A A A Frequencies -- 670.3094 691.4094 692.3765 Red. masses -- 2.8854 5.2852 3.7251 Frc consts -- 0.7638 1.4886 1.0521 IR Inten -- 0.9764 32.9500 11.2597 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.00 -0.01 -0.02 0.03 -0.00 -0.00 0.01 2 9 -0.00 -0.00 -0.00 -0.03 -0.02 -0.04 -0.01 -0.01 -0.01 3 9 -0.00 0.00 0.01 -0.03 -0.00 0.03 -0.01 -0.00 0.01 4 8 -0.00 -0.01 -0.00 -0.03 -0.04 -0.01 -0.01 -0.02 -0.00 5 1 -0.01 0.01 -0.05 -0.05 0.07 0.04 -0.01 0.02 0.00 6 7 0.00 0.00 0.01 -0.11 0.02 0.03 0.25 -0.00 0.06 7 7 -0.01 0.00 0.01 -0.08 0.01 0.03 0.21 0.00 0.04 8 7 0.02 -0.00 -0.00 -0.01 -0.01 -0.03 -0.07 -0.00 -0.03 9 7 -0.18 -0.03 -0.04 0.05 -0.02 0.01 0.02 -0.01 0.00 10 7 -0.00 -0.01 -0.00 0.01 -0.01 -0.02 0.00 -0.00 -0.01 11 6 -0.00 0.00 0.01 0.10 0.01 0.05 -0.26 0.01 -0.02 12 6 -0.01 -0.00 0.01 0.05 -0.01 0.04 -0.12 0.00 0.00 13 6 -0.01 -0.01 -0.03 0.11 -0.01 -0.09 0.03 -0.01 -0.04 14 6 0.01 -0.00 -0.02 0.08 -0.04 -0.02 0.03 -0.01 -0.00 15 6 -0.03 0.00 0.03 -0.25 0.01 0.26 -0.06 0.00 0.07 16 6 0.01 -0.00 -0.01 0.08 0.02 -0.03 0.03 0.01 -0.01 17 6 -0.01 -0.00 0.01 -0.08 -0.01 0.04 -0.02 -0.00 0.01 18 6 0.01 -0.00 -0.00 0.07 0.01 -0.05 0.02 0.00 -0.02 19 6 -0.01 0.02 0.01 -0.09 0.06 0.06 -0.02 0.01 0.01 20 6 0.03 0.00 -0.03 0.22 -0.03 -0.19 0.05 -0.01 -0.05 21 6 0.03 0.02 0.00 -0.01 0.08 -0.09 -0.00 0.03 -0.03 22 6 0.09 0.01 0.02 -0.02 0.10 -0.06 -0.01 0.03 -0.02 23 6 -0.01 -0.02 -0.00 0.01 -0.05 0.00 0.00 -0.02 0.00 24 6 0.28 0.00 0.07 -0.06 -0.05 -0.02 -0.02 -0.01 -0.01 25 6 -0.00 -0.01 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 26 6 -0.08 -0.04 -0.04 0.02 0.01 0.01 0.01 0.00 0.00 27 6 0.06 0.01 -0.02 -0.02 0.00 -0.00 -0.00 0.00 -0.00 28 6 -0.07 -0.01 -0.02 0.02 0.01 0.01 0.01 0.00 0.00 29 6 0.04 0.04 0.04 -0.02 0.01 0.02 -0.01 0.00 0.01 30 6 -0.07 -0.01 0.02 0.01 0.01 0.03 0.00 0.00 0.01 31 6 0.01 0.03 -0.01 -0.00 0.00 -0.02 0.00 0.00 -0.01 32 1 -0.00 -0.00 0.01 0.31 -0.01 0.08 -0.78 0.03 -0.11 33 1 -0.04 0.01 0.01 0.18 -0.00 0.09 -0.34 0.03 -0.01 34 1 0.05 -0.00 -0.03 0.47 0.02 -0.25 0.12 0.01 -0.06 35 1 0.01 -0.01 -0.01 -0.02 0.01 0.03 -0.01 0.00 0.01 36 1 -0.19 0.02 -0.07 -0.12 0.10 -0.23 -0.03 0.04 -0.07 37 1 -0.76 -0.04 -0.20 0.13 -0.07 0.02 0.04 -0.02 0.00 38 1 0.12 -0.00 -0.00 -0.02 -0.00 0.01 -0.01 0.00 0.00 39 1 0.28 0.05 0.03 -0.07 -0.00 -0.01 -0.02 -0.00 -0.00 40 1 0.24 0.07 0.08 -0.08 0.00 0.02 -0.02 0.00 0.01 41 1 0.06 0.01 0.05 -0.02 0.01 0.04 -0.00 0.00 0.01 42 1 -0.01 -0.01 -0.02 0.09 0.01 -0.13 0.03 -0.01 -0.07 43 1 -0.01 -0.00 -0.02 0.17 0.03 -0.10 0.05 -0.00 -0.04 49 50 51 A A A Frequencies -- 729.8405 743.5754 774.1691 Red. masses -- 2.1453 6.2546 4.1164 Frc consts -- 0.6733 2.0375 1.4536 IR Inten -- 16.6159 56.6707 8.6893 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 -0.02 0.03 0.06 -0.00 -0.00 -0.01 2 9 -0.00 -0.00 -0.00 -0.05 -0.04 -0.08 -0.05 -0.03 -0.08 3 9 -0.00 -0.00 0.00 -0.05 -0.05 -0.04 -0.10 -0.09 -0.10 4 8 -0.00 -0.00 -0.00 -0.01 -0.09 -0.08 0.02 0.01 0.00 5 1 -0.00 -0.00 -0.02 -0.00 -0.14 -0.04 0.02 -0.05 -0.00 6 7 -0.00 -0.00 -0.00 0.01 -0.03 -0.12 -0.01 0.01 0.04 7 7 0.00 -0.00 -0.00 0.03 -0.03 -0.09 -0.02 0.02 0.02 8 7 -0.00 0.00 0.00 -0.06 0.02 0.09 0.06 -0.01 -0.03 9 7 -0.00 -0.00 -0.00 0.03 -0.10 -0.14 0.05 -0.00 0.02 10 7 -0.01 -0.00 -0.00 0.02 -0.02 -0.06 -0.01 0.00 0.01 11 6 0.00 -0.00 -0.00 0.01 -0.04 -0.11 -0.00 0.01 0.03 12 6 0.00 0.00 -0.00 0.02 0.04 -0.08 -0.00 -0.01 0.03 13 6 0.01 0.00 0.00 -0.05 0.04 0.35 -0.09 -0.05 -0.14 14 6 0.00 -0.00 0.00 -0.02 -0.06 0.17 -0.01 0.01 -0.02 15 6 -0.00 -0.00 0.01 0.09 0.01 0.07 0.14 0.07 0.06 16 6 0.00 0.00 0.00 0.04 0.08 0.06 0.08 0.18 0.10 17 6 -0.00 0.00 0.00 -0.02 -0.02 -0.00 -0.01 -0.02 -0.01 18 6 0.00 0.00 -0.00 0.04 0.02 0.03 0.05 -0.01 0.08 19 6 -0.00 -0.00 -0.00 0.02 0.08 0.02 0.05 -0.02 0.05 20 6 0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.00 -0.02 0.03 21 6 -0.01 0.01 -0.01 -0.00 0.23 0.01 0.01 0.01 0.01 22 6 0.02 0.01 0.00 0.06 0.02 -0.13 -0.04 -0.01 -0.01 23 6 -0.13 -0.01 -0.03 0.02 -0.05 0.00 0.13 0.01 0.04 24 6 0.03 -0.00 0.01 0.02 -0.03 -0.09 -0.15 0.00 -0.03 25 6 0.14 0.02 0.03 0.01 -0.02 -0.05 0.12 0.02 0.04 26 6 -0.07 -0.01 -0.02 -0.02 0.06 0.03 -0.03 -0.02 -0.00 27 6 0.09 0.02 0.01 -0.02 0.05 0.04 0.06 -0.00 0.02 28 6 -0.17 -0.03 -0.04 -0.01 0.01 0.03 -0.11 -0.02 -0.03 29 6 0.08 0.01 0.02 -0.01 -0.01 0.06 0.06 0.02 -0.00 30 6 -0.09 -0.01 -0.02 -0.01 -0.04 0.07 -0.03 0.01 -0.02 31 6 0.05 0.01 0.01 0.01 -0.02 -0.05 0.03 0.01 0.02 32 1 0.00 0.00 -0.00 -0.01 -0.01 -0.10 0.01 -0.01 0.02 33 1 0.00 -0.00 -0.00 0.12 -0.02 -0.18 -0.11 0.02 0.06 34 1 0.01 0.00 -0.01 0.10 0.07 0.09 0.08 0.18 0.28 35 1 -0.01 0.00 0.00 0.01 0.05 0.07 0.12 0.09 0.09 36 1 0.05 0.01 -0.00 0.21 0.23 0.01 -0.19 0.01 0.01 37 1 0.80 0.00 0.20 -0.09 -0.06 -0.04 -0.56 -0.01 -0.15 38 1 -0.24 -0.04 -0.04 -0.03 0.05 0.11 -0.26 -0.06 -0.07 39 1 0.22 0.03 0.04 -0.02 0.05 0.04 0.01 -0.00 0.01 40 1 0.26 0.04 0.06 -0.01 -0.01 0.04 0.00 0.01 -0.01 41 1 -0.18 -0.02 -0.03 -0.03 0.01 0.11 -0.27 -0.05 -0.09 42 1 0.00 0.00 -0.00 -0.22 0.10 0.29 -0.10 -0.05 -0.13 43 1 0.01 0.01 0.00 0.07 0.16 0.37 -0.09 -0.01 -0.11 52 53 54 A A A Frequencies -- 774.5287 786.2531 810.9524 Red. masses -- 3.1692 6.8698 3.2307 Frc consts -- 1.1202 2.5022 1.2518 IR Inten -- 33.7477 10.7952 41.6940 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.01 -0.00 0.03 -0.00 0.02 -0.00 2 9 -0.04 -0.02 -0.05 0.00 0.00 0.01 -0.00 -0.01 -0.00 3 9 -0.07 -0.06 -0.07 -0.00 0.00 -0.01 0.05 0.04 0.04 4 8 0.01 0.01 0.00 0.01 0.05 0.02 -0.01 -0.09 -0.07 5 1 0.02 -0.03 -0.03 0.01 0.04 -0.01 -0.00 -0.12 -0.06 6 7 -0.00 0.01 0.03 -0.00 0.01 0.02 -0.01 0.01 0.05 7 7 -0.01 0.01 0.01 -0.01 0.01 0.02 -0.02 0.03 0.02 8 7 0.04 -0.01 -0.02 0.02 -0.01 -0.02 0.05 -0.01 -0.04 9 7 -0.04 -0.00 -0.01 -0.02 0.15 0.04 0.04 -0.08 -0.06 10 7 0.01 0.00 0.00 0.05 -0.07 -0.18 0.00 -0.00 -0.01 11 6 -0.00 0.01 0.02 -0.00 0.01 0.02 -0.00 0.02 0.04 12 6 -0.00 -0.01 0.02 -0.00 -0.01 0.01 0.02 -0.01 0.04 13 6 -0.06 -0.03 -0.09 0.00 -0.01 -0.08 0.00 -0.06 -0.14 14 6 -0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.00 0.00 0.13 15 6 0.09 0.05 0.04 -0.00 0.01 -0.02 0.02 -0.06 -0.00 16 6 0.06 0.13 0.07 0.00 -0.01 -0.01 0.02 -0.08 -0.04 17 6 -0.01 -0.01 -0.00 0.01 0.00 -0.01 0.01 0.01 -0.00 18 6 0.04 -0.01 0.05 -0.01 -0.01 0.02 -0.08 0.02 0.01 19 6 0.03 -0.02 0.04 0.01 -0.01 0.00 -0.01 0.07 -0.03 20 6 0.00 -0.01 0.02 0.00 0.00 0.01 -0.03 -0.00 -0.01 21 6 0.00 0.00 0.00 -0.01 -0.13 0.04 0.03 0.19 0.16 22 6 0.01 -0.00 0.00 -0.03 0.03 0.09 -0.03 -0.08 -0.04 23 6 -0.15 -0.00 -0.04 0.03 -0.09 -0.06 -0.02 0.05 0.02 24 6 0.16 0.01 0.04 0.03 -0.05 -0.14 -0.00 0.03 -0.02 25 6 -0.14 -0.02 -0.03 0.06 -0.07 -0.18 -0.00 -0.00 -0.01 26 6 0.04 0.01 0.00 -0.04 0.31 -0.01 0.00 0.01 0.01 27 6 -0.06 -0.01 -0.02 -0.03 0.24 -0.02 -0.01 0.02 0.00 28 6 0.12 0.02 0.03 -0.04 0.04 0.11 0.00 0.01 0.01 29 6 -0.07 -0.01 -0.01 0.00 -0.19 0.15 -0.00 -0.02 0.00 30 6 0.03 0.01 0.01 -0.01 -0.21 0.20 0.00 -0.03 0.01 31 6 -0.04 -0.00 -0.01 0.04 -0.05 -0.13 0.00 -0.01 -0.01 32 1 0.00 -0.01 0.01 0.00 0.00 0.02 0.00 -0.02 0.02 33 1 -0.07 0.01 0.04 -0.04 0.00 0.03 -0.22 0.03 0.06 34 1 0.06 0.12 0.18 -0.10 -0.01 0.05 -0.40 -0.08 0.11 35 1 0.07 0.06 0.07 0.08 0.00 -0.06 0.19 -0.04 -0.28 36 1 -0.06 -0.00 0.01 -0.10 -0.13 0.03 -0.53 0.19 0.16 37 1 0.70 0.01 0.18 -0.09 -0.02 0.01 0.08 0.07 0.06 38 1 0.29 0.05 0.06 -0.15 0.27 0.26 -0.01 0.01 0.03 39 1 -0.02 -0.01 -0.01 -0.00 0.10 -0.14 -0.00 0.01 -0.00 40 1 -0.00 0.00 0.00 0.02 -0.17 -0.02 0.02 -0.01 -0.02 41 1 0.32 0.05 0.07 -0.14 0.05 0.40 0.02 -0.02 0.02 42 1 -0.07 -0.03 -0.08 0.05 -0.02 -0.05 -0.05 -0.04 -0.22 43 1 -0.06 -0.01 -0.07 -0.03 -0.05 -0.09 0.13 0.04 -0.15 55 56 57 A A A Frequencies -- 837.3608 844.1068 846.5207 Red. masses -- 1.5916 1.3990 1.4447 Frc consts -- 0.6575 0.5873 0.6100 IR Inten -- 34.4131 13.4110 8.3107 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.00 2 9 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 -0.01 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 5 1 -0.00 0.01 -0.01 0.00 -0.02 -0.00 -0.00 -0.00 0.01 6 7 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.04 -0.00 0.02 7 7 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 8 7 -0.01 0.00 0.01 -0.00 -0.00 -0.00 0.04 -0.00 0.01 9 7 -0.00 0.01 0.00 0.01 -0.00 0.00 0.01 -0.01 0.00 10 7 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 12 6 -0.02 0.00 -0.01 0.00 -0.00 0.00 -0.18 0.01 -0.02 13 6 0.03 0.03 0.03 0.01 0.00 -0.00 -0.01 -0.01 -0.02 14 6 -0.02 -0.00 -0.02 -0.01 0.00 0.00 0.00 -0.00 -0.00 15 6 -0.04 0.01 0.03 -0.01 0.00 0.00 0.01 -0.01 -0.00 16 6 0.05 0.02 -0.02 0.01 0.00 -0.01 -0.01 -0.00 0.01 17 6 0.05 0.00 -0.04 0.00 -0.00 -0.00 0.00 0.00 0.00 18 6 -0.12 -0.02 0.11 -0.00 -0.00 0.01 0.01 0.01 -0.01 19 6 0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 0.03 -0.02 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 21 6 0.01 -0.04 -0.04 -0.01 0.00 -0.01 0.02 0.02 0.02 22 6 -0.00 0.03 -0.01 0.01 0.00 0.00 -0.01 -0.01 -0.00 23 6 0.01 -0.03 -0.04 0.01 -0.00 0.02 -0.00 0.01 0.01 24 6 0.01 -0.01 -0.01 -0.04 -0.00 -0.01 -0.00 0.00 0.00 25 6 -0.01 -0.00 0.00 0.07 0.01 0.01 0.00 0.00 0.00 26 6 0.01 -0.02 0.01 -0.12 -0.02 -0.02 -0.00 0.00 -0.00 27 6 0.00 -0.02 0.01 -0.09 -0.01 -0.02 -0.00 0.00 -0.00 28 6 -0.00 -0.00 -0.01 0.04 0.01 0.01 0.00 0.00 0.00 29 6 -0.00 0.02 -0.00 0.03 0.00 0.01 0.00 -0.01 0.00 30 6 -0.00 0.02 -0.01 0.02 -0.00 0.01 0.00 -0.01 0.00 31 6 0.00 0.00 0.00 -0.02 -0.00 -0.01 -0.00 -0.00 -0.00 32 1 0.02 0.01 0.00 -0.00 0.00 0.00 0.11 -0.02 0.01 33 1 0.16 -0.02 -0.00 -0.02 -0.00 -0.00 0.95 -0.07 0.12 34 1 -0.28 0.02 0.20 -0.04 0.00 0.03 0.07 -0.00 -0.04 35 1 0.65 -0.01 -0.59 0.04 -0.00 -0.03 -0.06 0.00 0.05 36 1 0.00 -0.03 -0.09 0.09 0.00 0.01 -0.15 0.02 0.00 37 1 0.01 -0.05 -0.06 0.03 0.01 0.04 0.01 0.01 0.02 38 1 -0.04 -0.02 -0.02 0.67 0.12 0.14 0.02 0.01 0.01 39 1 -0.04 -0.01 0.02 0.60 0.10 0.13 0.02 0.01 -0.00 40 1 -0.00 0.02 0.02 -0.19 -0.03 -0.05 -0.00 -0.01 -0.01 41 1 0.01 0.01 -0.02 -0.20 -0.03 -0.04 -0.00 -0.01 0.00 42 1 0.07 0.02 0.06 0.02 0.00 -0.01 -0.03 -0.01 -0.02 43 1 -0.02 -0.03 0.02 0.01 -0.00 -0.01 -0.01 0.01 0.00 58 59 60 A A A Frequencies -- 851.7079 859.7740 873.3316 Red. masses -- 1.5064 2.0040 1.5468 Frc consts -- 0.6438 0.8728 0.6951 IR Inten -- 5.5129 86.0777 17.6104 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.01 0.00 -0.03 0.00 -0.00 -0.01 2 9 -0.02 -0.01 0.01 0.00 0.01 0.02 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.02 -0.02 -0.02 -0.00 -0.00 -0.00 4 8 0.01 0.01 -0.00 -0.01 -0.06 -0.01 -0.00 -0.00 0.00 5 1 -0.00 0.06 0.05 0.01 -0.18 0.04 -0.00 0.01 -0.00 6 7 -0.00 -0.00 -0.01 0.00 0.01 0.02 -0.00 -0.00 -0.00 7 7 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 8 7 -0.00 0.00 0.00 0.01 -0.01 -0.02 -0.00 0.00 0.00 9 7 0.01 0.00 0.01 -0.02 -0.04 -0.02 0.01 0.00 0.01 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 0.00 11 6 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 12 6 0.02 0.01 0.00 -0.02 -0.02 0.01 0.00 0.00 -0.00 13 6 -0.05 -0.01 0.01 0.11 0.02 -0.05 -0.00 0.01 0.01 14 6 0.03 -0.01 -0.01 -0.07 0.03 0.04 0.00 0.00 -0.01 15 6 0.03 -0.01 -0.02 -0.02 0.04 -0.05 -0.01 0.01 -0.00 16 6 -0.12 -0.01 0.09 -0.05 0.03 0.02 0.00 0.00 -0.00 17 6 0.08 0.00 -0.06 0.03 -0.00 -0.03 -0.00 -0.00 0.00 18 6 -0.06 0.02 0.03 -0.01 -0.02 0.05 0.00 -0.00 0.00 19 6 0.01 0.01 -0.01 0.01 -0.03 0.01 0.00 -0.00 0.00 20 6 0.01 -0.01 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 21 6 0.05 0.00 0.02 -0.13 0.06 -0.00 0.02 -0.00 -0.00 22 6 -0.02 -0.00 -0.01 0.05 -0.03 0.02 -0.01 0.00 -0.00 23 6 -0.00 -0.00 -0.01 -0.01 0.04 0.08 0.01 -0.00 0.03 24 6 -0.00 0.00 -0.00 -0.00 0.02 0.03 -0.06 -0.00 -0.01 25 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.10 0.02 0.02 26 6 -0.01 0.00 -0.00 0.01 0.02 -0.01 -0.03 0.00 -0.01 27 6 -0.01 -0.00 -0.00 0.01 0.03 -0.02 -0.01 0.00 -0.01 28 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.07 0.01 0.02 29 6 0.00 -0.00 0.00 -0.00 -0.04 -0.00 -0.11 -0.03 -0.02 30 6 0.00 -0.00 0.00 -0.00 -0.03 0.01 -0.09 -0.02 -0.02 31 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 -0.01 -0.01 32 1 -0.02 -0.00 -0.01 0.01 -0.00 0.01 -0.00 0.00 -0.00 33 1 -0.11 0.01 -0.02 0.06 -0.01 0.04 -0.01 0.00 -0.01 34 1 0.73 -0.01 -0.44 0.33 0.03 -0.14 -0.02 0.00 0.02 35 1 0.21 0.03 -0.21 0.19 0.02 -0.11 0.01 -0.00 0.00 36 1 -0.32 0.00 -0.05 0.73 0.05 0.23 -0.08 0.00 -0.03 37 1 0.04 -0.00 0.00 -0.12 0.08 0.10 -0.05 0.01 0.03 38 1 0.04 0.01 0.01 -0.08 0.00 -0.00 0.08 0.02 0.02 39 1 0.04 0.01 0.01 -0.08 -0.01 -0.06 0.08 0.01 0.01 40 1 -0.02 -0.00 -0.00 0.07 -0.02 -0.02 0.74 0.11 0.16 41 1 -0.02 -0.00 -0.00 0.05 -0.02 0.02 0.57 0.08 0.12 42 1 -0.08 -0.01 0.02 0.17 0.01 -0.10 0.00 0.00 0.02 43 1 -0.03 0.01 0.02 0.11 -0.01 -0.08 -0.01 -0.00 0.01 61 62 63 A A A Frequencies -- 879.0815 889.9370 897.0955 Red. masses -- 3.5000 4.2500 1.3947 Frc consts -- 1.5936 1.9832 0.6613 IR Inten -- 118.3820 1.0054 4.3065 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.00 -0.08 0.02 0.00 -0.10 0.00 -0.00 -0.00 2 9 0.03 0.02 0.03 -0.03 -0.02 -0.04 0.00 0.00 0.00 3 9 -0.03 -0.03 -0.03 0.03 0.02 0.03 -0.00 -0.00 -0.00 4 8 -0.03 -0.11 0.01 0.04 0.16 0.02 -0.00 -0.00 -0.00 5 1 -0.04 -0.03 -0.02 0.03 0.20 -0.03 -0.00 0.01 -0.00 6 7 -0.00 -0.00 -0.03 -0.00 -0.01 -0.00 0.04 -0.01 0.00 7 7 0.00 -0.04 0.01 0.00 0.03 -0.02 0.03 -0.00 0.01 8 7 -0.05 0.02 0.02 0.01 -0.00 0.01 0.01 0.00 0.00 9 7 0.01 -0.03 0.02 -0.01 -0.04 0.01 0.00 0.00 -0.00 10 7 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 11 6 0.01 -0.01 -0.01 -0.00 -0.01 -0.01 -0.18 0.01 -0.02 12 6 0.02 0.01 -0.01 0.00 0.02 0.00 0.02 -0.00 -0.00 13 6 0.05 0.09 0.08 -0.13 -0.11 0.02 0.00 0.01 0.00 14 6 0.00 0.05 -0.11 0.10 -0.10 0.01 0.00 0.00 0.00 15 6 -0.07 0.08 -0.06 0.04 -0.08 0.11 -0.00 0.00 -0.00 16 6 -0.00 0.06 -0.05 0.06 -0.05 0.03 -0.00 0.00 -0.00 17 6 -0.02 -0.01 -0.01 0.02 0.01 0.01 -0.00 -0.00 -0.00 18 6 0.05 -0.07 0.05 -0.07 0.07 -0.03 0.00 -0.00 0.00 19 6 0.01 -0.07 0.03 -0.01 0.08 -0.03 0.00 -0.00 0.00 20 6 0.02 0.04 0.01 -0.01 -0.04 -0.02 0.00 0.00 0.00 21 6 0.15 0.04 0.00 -0.05 -0.02 -0.12 0.00 -0.00 -0.00 22 6 -0.05 -0.00 -0.02 0.03 0.03 -0.01 -0.00 0.00 -0.00 23 6 -0.06 0.03 0.20 -0.06 0.02 0.26 -0.00 -0.00 0.00 24 6 -0.01 0.02 0.09 -0.02 0.02 0.09 0.00 -0.00 -0.00 25 6 -0.04 0.01 0.02 -0.02 0.01 0.03 -0.00 -0.00 -0.00 26 6 0.01 0.04 -0.02 0.00 0.03 -0.02 0.00 -0.00 0.00 27 6 0.01 0.05 -0.06 0.02 0.05 -0.06 0.00 -0.00 0.00 28 6 -0.02 0.00 0.01 -0.01 0.00 0.01 -0.00 -0.00 -0.00 29 6 0.04 -0.07 -0.00 0.02 -0.08 -0.01 -0.00 0.00 -0.00 30 6 0.02 -0.05 0.02 0.01 -0.06 0.02 0.00 0.00 -0.00 31 6 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 32 1 -0.04 0.03 0.00 0.01 -0.03 -0.02 0.96 -0.04 0.15 33 1 -0.05 -0.01 -0.06 -0.02 0.02 0.00 -0.12 0.01 -0.02 34 1 -0.10 0.06 0.10 -0.17 -0.06 0.06 0.00 0.00 -0.00 35 1 0.07 -0.02 0.07 0.11 0.01 -0.24 -0.00 0.00 0.00 36 1 -0.66 0.04 -0.13 0.35 -0.01 -0.21 -0.01 -0.00 -0.00 37 1 -0.02 0.13 0.36 -0.14 0.14 0.42 -0.00 0.00 0.00 38 1 -0.06 0.03 0.01 -0.05 0.02 0.02 -0.00 -0.00 0.00 39 1 -0.04 -0.01 -0.11 -0.05 -0.01 -0.12 -0.00 -0.00 0.00 40 1 -0.13 -0.09 -0.10 -0.02 -0.08 -0.08 -0.00 0.00 0.00 41 1 -0.11 -0.07 -0.00 -0.02 -0.07 0.01 -0.00 -0.00 -0.00 42 1 0.19 0.04 0.17 -0.39 -0.03 -0.05 0.01 0.00 0.01 43 1 -0.10 -0.06 0.06 0.03 0.11 0.09 -0.01 -0.01 -0.00 64 65 66 A A A Frequencies -- 928.0831 934.3878 966.9358 Red. masses -- 4.9018 4.3775 1.3339 Frc consts -- 2.4876 2.2518 0.7348 IR Inten -- 182.5907 2.5129 0.5781 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.03 -0.01 -0.01 0.04 0.00 0.00 -0.00 2 9 -0.04 -0.03 -0.06 0.05 0.04 0.06 -0.00 -0.00 -0.00 3 9 0.03 0.03 0.03 -0.02 -0.02 -0.02 -0.00 -0.00 -0.00 4 8 -0.02 -0.08 0.01 0.03 0.10 0.01 -0.00 -0.00 -0.00 5 1 -0.05 0.03 0.10 0.04 0.09 -0.03 0.00 -0.00 -0.00 6 7 0.00 -0.00 -0.02 -0.00 -0.01 0.01 -0.00 0.00 0.00 7 7 -0.00 -0.06 0.03 0.01 0.06 -0.03 0.00 -0.00 -0.00 8 7 -0.01 0.03 0.01 -0.01 -0.02 0.01 0.00 -0.00 -0.00 9 7 -0.02 -0.17 0.09 -0.00 -0.17 0.05 -0.00 0.01 -0.00 10 7 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 11 6 -0.00 -0.00 0.01 -0.00 -0.01 -0.01 0.00 0.00 -0.00 12 6 0.01 -0.01 -0.02 0.00 0.03 0.01 -0.00 -0.00 0.00 13 6 -0.00 0.15 -0.01 -0.02 -0.16 0.05 0.00 0.00 -0.00 14 6 -0.01 0.09 -0.16 0.07 -0.10 0.05 -0.00 0.00 0.00 15 6 0.10 -0.10 0.12 -0.11 0.09 -0.08 0.00 -0.00 0.00 16 6 0.06 -0.03 0.09 -0.05 0.07 -0.10 0.00 -0.00 0.00 17 6 0.03 0.01 0.03 -0.03 -0.01 -0.03 0.00 -0.00 0.00 18 6 -0.06 0.08 -0.07 0.05 -0.11 0.07 -0.00 0.00 -0.00 19 6 -0.00 0.06 -0.02 -0.00 -0.07 0.02 0.00 0.00 0.00 20 6 -0.03 -0.07 -0.00 0.02 0.05 -0.00 0.00 0.00 0.00 21 6 0.00 -0.00 -0.03 0.00 0.01 -0.03 -0.00 0.00 -0.00 22 6 -0.00 -0.02 -0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 23 6 0.04 0.20 -0.17 0.04 0.19 -0.18 -0.00 -0.00 0.01 24 6 -0.04 0.05 0.16 -0.04 0.03 0.12 0.01 0.00 0.00 25 6 -0.02 0.03 0.07 -0.01 0.02 0.06 -0.01 -0.00 -0.00 26 6 -0.00 0.06 -0.03 0.00 0.04 -0.02 0.11 0.02 0.02 27 6 -0.00 0.08 -0.09 -0.01 0.05 -0.07 -0.12 -0.02 -0.03 28 6 -0.00 0.01 0.02 -0.00 0.01 0.02 0.02 0.00 0.00 29 6 0.02 -0.12 -0.01 0.01 -0.08 -0.01 0.01 0.00 0.00 30 6 0.00 -0.06 0.02 0.00 -0.04 0.01 -0.01 -0.00 -0.00 31 6 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 32 1 -0.01 0.07 0.04 0.03 -0.07 -0.04 0.00 -0.00 -0.00 33 1 0.00 -0.03 -0.04 -0.01 0.04 0.03 -0.00 -0.00 -0.00 34 1 0.03 -0.03 0.09 -0.08 0.07 -0.07 0.00 -0.00 0.00 35 1 -0.10 0.04 -0.08 0.12 -0.08 0.04 0.00 0.00 -0.00 36 1 0.13 -0.00 0.01 -0.04 0.02 -0.13 0.01 0.00 0.00 37 1 0.08 0.06 -0.38 0.09 0.05 -0.38 -0.04 -0.01 0.00 38 1 0.00 0.07 -0.06 -0.01 0.05 -0.06 -0.61 -0.11 -0.12 39 1 0.08 0.02 -0.13 0.08 0.02 -0.09 0.73 0.12 0.16 40 1 0.05 -0.11 -0.09 0.03 -0.08 -0.06 -0.02 -0.00 -0.00 41 1 0.01 -0.06 0.02 0.01 -0.05 0.01 0.03 0.01 0.01 42 1 0.34 0.02 0.26 -0.43 -0.01 -0.22 0.00 -0.00 0.00 43 1 -0.37 -0.24 -0.10 0.34 0.27 0.17 -0.00 -0.00 -0.00 67 68 69 A A A Frequencies -- 970.6875 993.1746 998.9878 Red. masses -- 6.3997 3.1028 1.3285 Frc consts -- 3.5528 1.8033 0.7812 IR Inten -- 9.2775 67.1949 0.2135 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 2 9 -0.01 -0.00 -0.01 0.02 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 0.00 -0.07 -0.02 -0.00 0.00 0.00 5 1 0.01 -0.07 -0.00 -0.11 0.55 0.02 0.00 -0.00 -0.00 6 7 -0.03 0.36 0.28 0.00 0.05 0.02 0.00 0.00 -0.00 7 7 0.02 -0.12 -0.20 -0.01 -0.13 0.02 -0.00 -0.00 0.00 8 7 -0.03 -0.16 0.03 0.04 0.03 -0.00 0.00 0.00 -0.00 9 7 -0.00 -0.00 0.01 0.01 -0.01 -0.01 0.00 -0.00 0.00 10 7 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 6 0.04 0.11 -0.28 0.01 0.01 -0.03 -0.00 0.00 0.00 12 6 -0.01 -0.13 0.16 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 13 6 0.02 -0.03 0.06 -0.19 0.11 -0.06 0.00 0.00 -0.00 14 6 -0.04 0.02 -0.04 0.25 -0.03 0.14 -0.00 -0.00 0.00 15 6 0.01 -0.01 0.01 -0.04 0.04 -0.04 0.00 0.00 -0.00 16 6 0.01 -0.00 0.01 -0.03 -0.00 -0.05 0.00 -0.00 0.00 17 6 0.01 0.00 0.01 -0.02 -0.00 -0.02 0.00 -0.00 0.00 18 6 -0.01 0.01 -0.01 0.02 -0.03 0.03 0.00 0.00 -0.00 19 6 0.00 0.00 -0.00 -0.00 -0.02 0.00 0.00 -0.00 0.00 20 6 -0.00 -0.01 0.00 0.02 0.04 -0.00 -0.00 0.00 0.00 21 6 0.02 -0.01 -0.00 -0.07 0.02 -0.01 0.00 -0.00 -0.00 22 6 -0.00 0.00 -0.01 0.02 0.00 0.02 -0.00 0.00 0.00 23 6 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.00 -0.00 24 6 -0.00 0.00 0.01 -0.00 -0.01 -0.01 -0.02 -0.00 -0.00 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.03 0.00 0.01 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 -0.01 0.01 0.00 -0.00 0.00 28 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 29 6 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.10 0.02 0.02 30 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.12 -0.02 -0.03 31 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.00 32 1 0.11 -0.17 -0.43 -0.03 0.10 0.01 -0.00 0.00 0.00 33 1 -0.02 -0.42 -0.33 0.02 -0.04 -0.04 -0.00 -0.00 -0.00 34 1 0.01 -0.00 0.02 -0.09 -0.00 -0.07 0.00 -0.00 0.00 35 1 -0.01 0.00 -0.01 0.09 -0.00 -0.01 -0.00 0.00 0.00 36 1 -0.06 -0.01 -0.01 0.20 0.02 -0.01 0.00 -0.00 -0.00 37 1 0.01 -0.00 -0.01 -0.00 0.01 -0.01 -0.01 -0.00 -0.00 38 1 0.01 0.00 -0.00 0.00 -0.00 0.00 0.03 0.01 0.00 39 1 -0.01 -0.00 -0.01 -0.00 -0.00 0.01 -0.04 -0.01 -0.01 40 1 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.61 -0.10 -0.13 41 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.73 0.10 0.15 42 1 0.02 -0.01 -0.08 0.14 -0.05 0.35 0.00 0.00 0.00 43 1 -0.02 0.04 0.17 -0.34 -0.27 -0.30 -0.00 -0.00 -0.00 70 71 72 A A A Frequencies -- 1023.3115 1029.6311 1037.0501 Red. masses -- 3.9851 3.4620 3.5558 Frc consts -- 2.4587 2.1624 2.2531 IR Inten -- 8.3082 314.6505 33.0872 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 0.02 0.02 0.03 0.00 0.00 0.01 3 9 -0.00 -0.00 0.00 0.04 0.04 0.04 0.01 0.00 0.00 4 8 0.00 -0.14 -0.00 0.01 0.02 0.00 -0.01 0.05 -0.00 5 1 -0.09 0.36 0.06 0.00 0.02 0.15 0.01 -0.04 -0.01 6 7 -0.01 -0.05 0.01 0.00 0.01 -0.00 -0.01 -0.04 0.03 7 7 0.02 0.26 -0.07 -0.00 -0.04 0.01 0.02 0.22 -0.05 8 7 -0.03 -0.08 0.01 -0.01 0.01 -0.00 0.01 -0.03 -0.02 9 7 -0.01 0.07 0.03 -0.01 0.03 0.01 0.01 -0.04 -0.03 10 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 11 6 -0.00 0.01 0.05 0.00 -0.00 -0.01 -0.01 0.04 0.07 12 6 0.01 -0.11 -0.02 0.00 0.02 0.00 0.00 -0.23 -0.04 13 6 -0.08 -0.06 0.08 0.00 0.00 -0.00 0.00 0.13 -0.01 14 6 0.19 0.17 -0.17 0.00 -0.01 -0.09 -0.07 -0.08 0.16 15 6 -0.02 0.01 0.03 0.06 -0.16 0.09 0.02 -0.02 -0.01 16 6 0.00 -0.01 -0.02 -0.06 0.25 -0.08 -0.02 0.04 -0.01 17 6 -0.00 -0.00 -0.00 -0.04 0.01 -0.04 -0.01 0.01 -0.01 18 6 -0.01 0.01 0.01 0.04 -0.22 0.05 0.02 -0.04 0.01 19 6 -0.00 -0.02 0.00 -0.01 0.12 -0.04 -0.00 0.03 -0.00 20 6 0.02 0.00 -0.00 -0.04 -0.10 -0.03 -0.02 -0.01 -0.00 21 6 -0.06 0.05 0.03 -0.02 0.03 0.04 0.04 -0.05 -0.04 22 6 0.01 -0.07 0.02 0.00 -0.04 0.00 -0.00 0.06 -0.01 23 6 0.00 -0.03 -0.01 -0.00 -0.03 0.02 -0.00 0.01 0.01 24 6 0.00 0.01 -0.01 0.00 0.02 -0.02 -0.00 -0.01 0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.01 0.01 26 6 -0.00 0.01 -0.00 0.00 -0.01 0.00 0.01 -0.08 0.02 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.07 -0.04 28 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 29 6 0.00 0.01 -0.00 0.00 0.00 -0.00 0.01 -0.08 0.02 30 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.07 -0.04 31 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 32 1 0.01 -0.29 -0.11 0.00 0.05 0.02 -0.02 -0.23 -0.07 33 1 0.02 -0.18 -0.11 0.00 0.03 0.02 -0.02 -0.36 -0.23 34 1 -0.06 -0.01 0.03 -0.14 0.26 -0.46 0.00 0.04 -0.12 35 1 0.09 0.05 -0.06 -0.12 -0.63 -0.11 -0.07 -0.13 0.03 36 1 0.17 0.01 0.45 0.09 0.03 0.16 -0.09 -0.02 -0.37 37 1 0.01 -0.06 -0.05 -0.01 -0.02 0.03 -0.00 0.03 0.03 38 1 0.00 0.01 -0.02 -0.01 -0.01 0.02 -0.02 -0.10 0.15 39 1 0.00 -0.01 0.00 -0.00 0.01 0.01 -0.03 0.16 0.03 40 1 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.02 -0.10 0.14 41 1 0.01 0.00 0.01 0.00 0.02 0.01 -0.03 0.16 0.03 42 1 -0.12 -0.02 -0.12 -0.03 0.01 0.02 0.27 0.02 0.26 43 1 -0.15 0.17 0.36 -0.03 -0.03 -0.00 -0.20 -0.19 -0.14 73 74 75 A A A Frequencies -- 1037.6829 1093.2389 1155.0172 Red. masses -- 3.0221 2.1812 1.4374 Frc consts -- 1.9173 1.5359 1.1298 IR Inten -- 15.5136 16.4437 6.2453 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 0.00 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 0.02 0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.00 5 1 0.01 -0.01 0.00 -0.01 0.05 0.01 0.00 -0.01 0.00 6 7 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 7 7 0.00 0.07 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.00 0.00 9 7 0.00 -0.05 0.01 -0.01 -0.14 0.05 0.00 0.04 -0.01 10 7 -0.00 0.01 0.02 0.00 -0.00 -0.01 0.00 -0.00 0.00 11 6 -0.00 0.01 0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 12 6 0.00 -0.08 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 13 6 0.00 0.04 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 14 6 -0.02 -0.03 0.04 0.02 0.01 -0.06 -0.00 0.01 0.02 15 6 0.01 -0.01 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 16 6 -0.01 0.02 -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 0.01 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 20 6 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 0.02 -0.02 -0.01 -0.01 -0.02 0.02 0.00 0.00 -0.01 22 6 -0.00 0.03 0.01 -0.02 0.06 0.07 0.00 -0.01 -0.02 23 6 -0.00 0.05 0.00 0.01 0.11 -0.04 0.00 -0.01 -0.01 24 6 -0.00 -0.00 0.00 0.02 -0.06 -0.08 -0.00 -0.02 0.01 25 6 0.01 -0.01 -0.03 0.04 -0.07 -0.14 -0.01 -0.04 0.06 26 6 -0.02 0.19 -0.05 0.00 -0.03 0.01 -0.02 0.07 0.05 27 6 0.01 -0.17 0.10 -0.01 -0.02 0.04 0.02 0.02 -0.09 28 6 0.01 -0.01 -0.03 -0.00 -0.01 0.02 0.00 -0.05 0.02 29 6 -0.02 0.19 -0.05 -0.02 0.07 0.04 -0.02 0.05 0.05 30 6 0.01 -0.17 0.09 0.00 0.05 -0.04 0.02 0.00 -0.08 31 6 -0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 0.02 -0.01 32 1 -0.01 -0.07 -0.02 0.00 -0.01 -0.00 0.00 0.01 -0.00 33 1 -0.01 -0.12 -0.08 0.00 0.02 0.01 -0.00 0.01 0.01 34 1 -0.00 0.02 -0.04 0.00 0.00 0.02 -0.01 0.00 -0.03 35 1 -0.03 -0.05 0.01 0.01 0.00 -0.01 -0.01 -0.02 -0.01 36 1 -0.03 -0.01 -0.14 0.01 -0.02 0.01 -0.00 -0.00 0.00 37 1 -0.01 0.09 0.06 -0.16 0.60 0.58 -0.01 0.01 0.01 38 1 0.03 0.23 -0.35 -0.06 -0.08 0.28 -0.07 0.03 0.37 39 1 0.09 -0.41 -0.08 -0.01 0.00 0.06 0.12 -0.31 -0.35 40 1 0.05 0.25 -0.34 -0.05 0.04 0.21 -0.10 -0.02 0.49 41 1 0.06 -0.42 -0.10 -0.02 0.15 0.02 0.14 -0.40 -0.39 42 1 0.08 0.01 0.09 -0.02 -0.00 -0.03 0.02 -0.00 -0.03 43 1 -0.07 -0.06 -0.04 -0.02 0.02 0.05 -0.01 0.00 0.01 76 77 78 A A A Frequencies -- 1161.1791 1166.0178 1194.5283 Red. masses -- 2.1250 2.0412 1.8601 Frc consts -- 1.6881 1.6351 1.5638 IR Inten -- 32.6548 19.1998 94.4031 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 2 9 0.00 0.01 0.01 0.00 0.00 0.00 0.03 0.03 0.04 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.05 0.04 0.05 4 8 0.00 0.06 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 5 1 0.04 -0.11 -0.02 0.00 -0.02 -0.00 -0.01 0.02 -0.01 6 7 -0.00 0.02 0.03 -0.00 -0.12 0.00 -0.00 -0.00 -0.00 7 7 -0.00 -0.03 0.03 0.00 -0.01 -0.03 0.00 0.00 -0.01 8 7 0.01 0.11 -0.06 0.01 -0.01 -0.06 -0.00 -0.01 0.01 9 7 -0.01 0.03 0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.01 -0.02 0.03 0.02 0.20 -0.09 0.00 -0.00 0.00 12 6 -0.00 -0.11 -0.03 -0.02 -0.13 0.07 0.00 0.02 0.00 13 6 0.02 0.02 0.03 -0.00 0.00 0.05 0.00 -0.00 -0.01 14 6 0.02 -0.13 -0.14 0.01 -0.00 -0.02 0.00 0.02 0.02 15 6 -0.03 0.01 -0.01 -0.00 0.00 0.00 0.01 -0.04 0.00 16 6 0.01 -0.00 0.01 0.00 -0.00 -0.00 0.01 0.04 0.01 17 6 -0.00 -0.02 -0.01 -0.00 -0.00 -0.00 -0.05 -0.07 -0.07 18 6 -0.01 0.01 -0.01 -0.00 0.00 0.00 0.03 -0.03 0.04 19 6 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.05 -0.00 -0.05 20 6 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.12 -0.07 -0.13 21 6 -0.02 0.09 0.05 0.00 0.01 0.00 0.00 -0.00 0.00 22 6 0.00 -0.07 0.01 0.00 -0.00 -0.00 -0.00 -0.02 0.01 23 6 0.00 0.00 -0.01 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 0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 26 6 -0.00 0.00 0.00 0.00 -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 0.01 -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 -0.01 -0.04 0.03 0.01 0.68 0.14 -0.00 -0.01 -0.00 33 1 0.01 -0.26 -0.27 -0.06 0.16 0.60 0.00 0.01 -0.01 34 1 0.09 -0.01 0.20 0.00 -0.00 0.02 0.19 0.03 0.31 35 1 0.04 0.12 0.02 0.02 0.03 0.01 0.32 0.73 0.35 36 1 -0.01 0.07 0.28 -0.00 0.00 0.03 0.03 0.02 -0.16 37 1 0.00 -0.01 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.01 38 1 -0.01 -0.00 0.05 -0.00 -0.00 0.00 -0.00 -0.00 0.02 39 1 0.01 -0.02 -0.02 -0.00 0.00 0.00 0.01 -0.02 -0.01 40 1 -0.01 0.00 0.06 -0.00 0.00 0.00 0.00 0.00 -0.00 41 1 0.01 -0.01 -0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 42 1 -0.41 0.06 0.50 -0.09 0.01 0.12 0.01 0.00 -0.05 43 1 0.29 -0.06 -0.28 0.02 0.02 0.05 -0.05 -0.02 0.02 79 80 81 A A A Frequencies -- 1209.3575 1214.5547 1230.7249 Red. masses -- 1.5016 1.6736 1.5755 Frc consts -- 1.2939 1.4545 1.4060 IR Inten -- 16.3965 0.7704 6.4315 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 0.00 0.00 0.00 3 9 0.01 0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.00 5 1 -0.02 0.15 -0.06 0.00 -0.01 0.01 0.00 0.02 0.00 6 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.08 -0.06 7 7 0.00 0.01 -0.01 0.00 0.00 -0.00 -0.01 0.02 0.08 8 7 -0.00 -0.02 0.01 -0.00 -0.00 0.00 0.01 -0.05 -0.08 9 7 0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.01 0.02 -0.02 -0.06 0.00 -0.00 -0.01 11 6 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.03 -0.02 12 6 0.00 0.02 0.01 -0.00 0.00 0.00 -0.01 -0.03 0.01 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.04 0.05 14 6 0.01 -0.02 0.02 -0.00 -0.00 -0.00 -0.00 -0.06 -0.03 15 6 -0.07 -0.02 -0.09 0.01 0.00 0.01 0.00 -0.01 0.01 16 6 0.02 0.05 0.01 -0.00 -0.01 0.00 0.00 -0.00 0.00 17 6 -0.02 -0.00 -0.03 0.00 0.00 0.01 -0.00 -0.01 -0.00 18 6 -0.03 0.03 -0.04 0.00 -0.00 0.00 -0.00 -0.00 -0.00 19 6 0.04 0.04 0.04 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 20 6 0.00 -0.11 0.02 0.00 0.01 -0.00 0.01 0.02 0.01 21 6 0.00 0.01 0.01 0.00 0.01 -0.01 -0.00 0.02 0.02 22 6 -0.00 -0.02 0.01 -0.00 -0.01 0.00 -0.00 -0.01 0.01 23 6 -0.00 0.00 0.00 -0.01 0.02 0.02 -0.01 0.02 0.03 24 6 -0.00 0.00 0.00 -0.01 0.01 0.03 -0.00 0.02 0.00 25 6 0.00 -0.01 -0.01 0.01 -0.02 -0.03 0.01 -0.01 -0.04 26 6 0.00 -0.00 0.00 0.00 -0.06 0.02 0.00 -0.01 -0.01 27 6 0.00 -0.00 0.00 0.00 -0.03 0.00 -0.01 0.00 0.02 28 6 -0.00 0.01 0.02 -0.05 0.07 0.18 -0.01 0.01 0.02 29 6 -0.00 0.01 0.00 -0.00 0.04 -0.01 -0.01 0.01 0.02 30 6 0.00 0.00 -0.01 0.00 0.05 -0.04 0.01 -0.01 -0.02 31 6 0.00 -0.00 -0.00 0.01 -0.01 -0.03 0.00 -0.00 -0.00 32 1 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.02 -0.52 -0.28 33 1 -0.01 0.04 0.04 -0.00 0.00 0.01 -0.05 0.32 0.62 34 1 0.42 0.03 0.71 -0.05 -0.00 -0.09 -0.01 -0.01 -0.01 35 1 -0.21 -0.38 -0.18 0.02 0.03 0.01 0.03 0.07 0.02 36 1 0.01 0.02 -0.07 0.01 0.01 -0.03 0.01 0.03 -0.03 37 1 0.01 -0.03 -0.04 0.04 -0.12 -0.15 0.04 -0.11 -0.15 38 1 -0.00 -0.01 0.03 -0.04 -0.10 0.29 0.01 -0.00 -0.06 39 1 0.01 -0.04 -0.03 0.16 -0.51 -0.36 -0.03 0.06 0.07 40 1 0.00 0.01 -0.03 0.09 0.13 -0.52 -0.03 -0.00 0.12 41 1 -0.01 0.03 0.01 -0.06 0.24 0.10 0.02 -0.06 -0.07 42 1 0.07 -0.01 -0.06 0.01 0.00 -0.00 0.09 0.02 0.03 43 1 -0.05 -0.01 0.04 -0.01 -0.00 0.00 -0.11 -0.02 0.07 82 83 84 A A A Frequencies -- 1234.9263 1242.4474 1252.2997 Red. masses -- 1.9709 2.1859 3.0217 Frc consts -- 1.7709 1.9881 2.7920 IR Inten -- 43.7233 10.2685 41.1204 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 -0.01 -0.00 0.01 0.01 0.00 -0.01 -0.01 2 9 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.03 -0.03 3 9 -0.00 -0.00 -0.00 0.01 0.01 0.01 0.03 0.02 0.03 4 8 0.00 0.01 0.00 -0.01 -0.02 -0.00 -0.01 -0.05 -0.00 5 1 -0.01 0.06 0.00 0.00 -0.08 -0.01 0.00 -0.14 -0.02 6 7 -0.01 -0.04 0.02 0.00 0.03 0.00 -0.00 0.03 0.01 7 7 0.01 0.01 -0.04 -0.00 -0.02 0.03 -0.01 -0.04 0.04 8 7 -0.02 -0.01 0.06 0.02 0.05 -0.05 0.03 0.09 -0.09 9 7 -0.00 -0.01 0.01 0.01 -0.02 -0.02 0.00 -0.04 -0.01 10 7 0.01 -0.02 -0.04 0.02 -0.02 -0.05 -0.00 0.01 0.02 11 6 -0.00 0.02 0.00 -0.00 -0.01 0.01 -0.00 -0.02 0.02 12 6 0.00 0.04 0.00 -0.00 -0.05 -0.01 -0.00 -0.07 -0.03 13 6 0.01 0.00 -0.03 -0.01 -0.03 0.03 -0.02 -0.06 0.04 14 6 -0.00 -0.03 -0.03 0.01 0.10 0.04 0.02 0.21 0.07 15 6 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.02 0.03 -0.03 16 6 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.00 0.03 0.01 17 6 0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.04 0.05 0.06 18 6 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.04 0.02 0.04 19 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.04 0.01 20 6 0.01 0.02 0.00 -0.01 -0.04 -0.01 -0.07 -0.08 -0.08 21 6 -0.00 0.02 0.01 -0.00 -0.06 -0.00 0.01 -0.08 -0.04 22 6 -0.01 -0.01 0.03 0.00 0.08 -0.02 -0.01 0.06 0.02 23 6 -0.02 0.06 0.07 0.01 -0.06 -0.04 -0.02 0.05 0.08 24 6 -0.01 0.03 0.02 0.01 -0.01 -0.04 -0.01 0.04 0.04 25 6 0.03 -0.03 -0.11 -0.03 0.06 0.10 0.03 -0.03 -0.12 26 6 0.02 -0.04 -0.07 0.02 -0.05 -0.05 -0.01 0.01 0.01 27 6 -0.02 0.02 0.08 -0.01 0.03 0.01 0.00 -0.02 0.02 28 6 -0.03 0.05 0.11 -0.05 0.06 0.16 0.01 -0.01 -0.06 29 6 -0.02 0.03 0.07 -0.00 -0.03 0.03 -0.01 0.03 0.01 30 6 0.02 -0.03 -0.08 0.01 0.01 -0.04 0.01 -0.03 -0.01 31 6 0.00 -0.01 -0.02 0.01 -0.01 -0.02 -0.00 0.00 0.01 32 1 -0.01 0.23 0.11 -0.00 -0.10 -0.04 -0.00 -0.09 -0.02 33 1 0.02 -0.10 -0.25 -0.00 0.00 0.07 0.01 -0.04 0.04 34 1 -0.02 -0.00 -0.04 0.05 0.01 0.07 -0.02 0.04 -0.05 35 1 0.02 0.04 0.01 -0.03 -0.07 -0.02 -0.05 -0.23 -0.05 36 1 0.02 0.03 -0.08 -0.04 -0.08 0.13 0.02 -0.06 -0.21 37 1 0.10 -0.28 -0.37 -0.09 0.24 0.34 0.10 -0.32 -0.41 38 1 0.07 -0.01 -0.32 0.09 0.02 -0.51 -0.04 -0.03 0.26 39 1 -0.09 0.22 0.24 -0.01 0.05 0.03 -0.02 0.02 0.05 40 1 -0.07 -0.00 0.35 0.03 -0.00 -0.13 -0.05 0.00 0.20 41 1 0.10 -0.27 -0.28 0.13 -0.38 -0.34 -0.04 0.12 0.10 42 1 0.08 -0.01 -0.07 -0.20 0.01 0.10 -0.38 0.02 0.16 43 1 -0.07 -0.01 0.03 0.17 0.04 -0.07 0.29 0.07 -0.09 85 86 87 A A A Frequencies -- 1261.7030 1277.7609 1307.8872 Red. masses -- 4.5449 4.3089 1.6215 Frc consts -- 4.2627 4.1449 1.6342 IR Inten -- 32.5795 146.2461 38.9762 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 2 9 0.06 0.06 0.08 -0.04 -0.04 -0.05 0.01 0.01 0.01 3 9 -0.04 -0.03 -0.04 0.02 0.02 0.02 -0.01 -0.01 -0.01 4 8 -0.00 -0.01 0.00 0.04 0.00 0.01 0.06 -0.04 -0.00 5 1 -0.00 -0.01 -0.01 -0.07 0.60 0.04 -0.10 0.82 0.06 6 7 -0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 0.03 0.02 7 7 -0.00 -0.01 0.00 0.00 0.01 -0.01 -0.00 -0.02 -0.00 8 7 0.01 0.03 -0.02 -0.01 -0.03 0.02 0.02 0.05 -0.07 9 7 0.02 -0.12 -0.08 0.03 -0.13 -0.09 -0.00 0.01 0.01 10 7 -0.00 0.01 0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 11 6 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.01 -0.03 0.04 12 6 0.00 -0.01 -0.01 -0.00 0.03 0.01 -0.00 -0.04 -0.01 13 6 -0.01 -0.01 0.00 0.03 0.01 -0.01 0.01 -0.04 0.04 14 6 -0.01 0.06 -0.02 -0.04 -0.13 -0.10 -0.14 0.02 -0.00 15 6 0.08 -0.04 0.09 -0.06 -0.00 -0.07 0.02 -0.01 0.02 16 6 -0.05 -0.04 -0.07 0.05 0.02 0.06 0.00 -0.01 0.01 17 6 -0.12 -0.15 -0.16 0.08 0.12 0.10 -0.01 -0.01 -0.02 18 6 -0.07 -0.02 -0.09 0.05 -0.00 0.06 -0.02 -0.02 -0.02 19 6 0.00 0.13 -0.01 -0.01 -0.09 0.00 0.01 0.02 0.01 20 6 0.14 0.03 0.16 -0.09 0.02 -0.11 0.03 0.03 0.03 21 6 -0.02 -0.11 0.05 -0.05 -0.04 0.15 0.01 0.02 0.01 22 6 -0.00 0.23 0.01 -0.02 0.18 0.07 -0.01 -0.06 0.01 23 6 -0.02 -0.01 0.06 -0.00 -0.09 0.01 0.00 -0.01 -0.01 24 6 0.00 0.10 -0.02 0.02 0.16 -0.10 0.00 0.00 -0.01 25 6 -0.00 0.05 -0.04 -0.03 0.13 0.02 -0.00 -0.00 0.01 26 6 -0.01 -0.00 0.05 -0.01 -0.02 0.07 0.00 0.00 -0.00 27 6 0.01 -0.03 -0.02 0.01 -0.03 -0.04 -0.00 0.00 0.00 28 6 0.01 0.01 -0.05 0.00 0.03 -0.03 -0.00 -0.00 0.00 29 6 -0.00 -0.01 0.01 0.00 -0.04 0.02 0.00 0.00 -0.00 30 6 0.00 -0.03 0.01 0.00 -0.04 0.02 -0.00 0.00 0.00 31 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 32 1 -0.00 0.04 0.04 0.00 0.05 0.02 -0.01 0.09 0.10 33 1 0.01 -0.05 -0.06 -0.00 0.01 -0.02 -0.00 -0.03 -0.00 34 1 0.13 -0.06 0.21 -0.03 0.03 -0.04 -0.03 -0.01 -0.04 35 1 0.00 0.24 0.01 0.03 -0.04 0.05 -0.01 0.05 0.01 36 1 -0.11 -0.17 0.47 -0.03 -0.05 0.31 0.10 0.07 -0.43 37 1 0.08 -0.30 -0.30 0.02 -0.16 -0.06 -0.01 0.03 0.04 38 1 -0.05 -0.04 0.31 -0.04 -0.05 0.26 0.00 0.00 -0.01 39 1 0.02 -0.07 -0.06 0.03 -0.08 -0.08 -0.00 0.00 0.00 40 1 -0.00 -0.01 0.01 0.03 -0.02 -0.12 0.00 0.00 -0.01 41 1 0.00 -0.03 0.01 0.06 -0.24 -0.14 0.00 -0.00 -0.00 42 1 -0.04 -0.01 0.01 0.07 0.01 -0.05 -0.02 -0.01 -0.08 43 1 0.09 0.05 -0.02 -0.10 -0.05 0.04 0.13 0.07 0.04 88 89 90 A A A Frequencies -- 1314.4328 1328.1368 1336.2941 Red. masses -- 2.6516 2.3599 2.3617 Frc consts -- 2.6992 2.4526 2.4847 IR Inten -- 19.9518 26.0766 49.7212 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -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 -0.02 0.02 0.00 0.03 -0.01 -0.00 0.00 -0.00 -0.01 5 1 0.03 -0.26 -0.02 -0.04 0.35 0.01 -0.01 0.06 0.01 6 7 0.01 0.16 -0.04 0.00 0.01 -0.00 0.00 0.01 -0.02 7 7 0.02 -0.00 -0.17 0.00 -0.00 -0.01 0.00 0.01 -0.02 8 7 0.01 -0.03 -0.08 0.00 -0.00 -0.00 0.01 -0.02 0.01 9 7 0.00 -0.00 -0.01 0.02 0.03 -0.08 -0.04 -0.01 0.15 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 11 6 -0.03 -0.17 0.19 -0.00 -0.01 0.01 -0.00 -0.01 0.01 12 6 -0.01 -0.03 0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.01 13 6 0.00 0.01 0.03 0.01 -0.00 -0.00 -0.02 0.01 0.01 14 6 0.04 -0.02 0.00 -0.05 -0.03 0.02 -0.02 0.00 0.05 15 6 -0.00 0.00 -0.01 -0.02 -0.05 -0.02 -0.01 -0.04 -0.01 16 6 -0.00 0.00 -0.00 0.02 0.01 0.03 0.01 -0.01 0.02 17 6 0.00 0.00 0.00 0.01 0.05 0.00 -0.01 0.05 -0.02 18 6 0.00 0.00 0.01 0.01 -0.03 0.01 0.00 -0.03 -0.00 19 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.01 20 6 -0.00 -0.00 -0.01 -0.02 0.02 -0.03 -0.01 0.04 -0.01 21 6 -0.01 0.00 0.01 0.01 -0.04 -0.01 0.01 -0.02 -0.05 22 6 -0.00 0.00 0.01 0.01 0.11 -0.05 0.04 -0.01 -0.14 23 6 0.00 0.00 -0.00 -0.01 0.07 0.04 0.00 -0.03 0.00 24 6 0.00 -0.00 -0.00 -0.01 -0.11 0.07 -0.00 0.10 -0.01 25 6 -0.00 0.00 0.00 0.02 -0.17 0.06 0.01 -0.00 -0.04 26 6 -0.00 -0.00 0.00 0.01 0.04 -0.06 0.02 0.02 -0.08 27 6 0.00 -0.00 -0.00 -0.02 0.07 0.03 -0.01 0.03 0.02 28 6 -0.00 0.00 -0.00 0.00 -0.07 0.03 0.01 -0.16 0.06 29 6 0.00 -0.00 0.00 0.01 0.04 -0.07 0.00 0.03 -0.03 30 6 0.00 -0.00 0.00 -0.01 0.06 0.01 -0.02 0.05 0.04 31 6 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.02 -0.01 32 1 -0.05 0.52 0.57 -0.00 0.02 0.02 -0.01 0.03 0.03 33 1 -0.02 0.09 0.25 -0.01 0.02 0.04 -0.00 0.02 0.05 34 1 0.01 0.00 0.01 0.03 0.01 0.05 0.04 -0.01 0.06 35 1 0.00 -0.02 -0.01 0.03 0.05 0.05 -0.00 0.01 0.03 36 1 -0.00 0.00 0.01 -0.15 -0.12 0.67 -0.06 -0.05 0.26 37 1 0.00 -0.00 -0.00 0.02 -0.02 -0.08 -0.00 -0.03 0.01 38 1 0.00 0.00 -0.01 0.05 0.08 -0.32 -0.09 -0.07 0.51 39 1 0.00 -0.01 -0.01 0.03 -0.07 -0.08 -0.11 0.33 0.25 40 1 0.00 -0.00 -0.01 -0.04 0.00 0.16 0.07 0.09 -0.36 41 1 0.00 -0.00 -0.00 -0.07 0.26 0.16 0.09 -0.28 -0.22 42 1 0.01 0.01 0.03 -0.03 0.01 -0.00 0.07 -0.02 -0.01 43 1 -0.24 0.02 0.24 0.00 -0.02 -0.01 0.16 -0.01 -0.16 91 92 93 A A A Frequencies -- 1342.0100 1347.8183 1359.5204 Red. masses -- 3.3246 3.7230 2.0333 Frc consts -- 3.5278 3.9848 2.2142 IR Inten -- 15.3779 28.6312 5.5146 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.02 -0.02 -0.01 0.01 0.01 0.00 4 8 0.01 -0.01 -0.01 -0.03 0.02 -0.00 0.00 0.00 -0.00 5 1 -0.02 0.11 0.00 0.04 -0.33 -0.05 -0.01 0.06 0.00 6 7 0.00 0.02 -0.02 -0.01 -0.03 0.06 -0.02 -0.03 0.10 7 7 0.00 0.01 -0.02 -0.01 -0.03 0.05 -0.01 -0.05 0.04 8 7 0.01 -0.02 0.02 0.00 0.07 -0.08 0.01 0.07 -0.12 9 7 -0.04 0.01 0.16 0.01 0.00 -0.05 -0.02 0.01 0.06 10 7 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 -0.00 -0.01 0.01 0.00 0.02 -0.01 -0.00 0.03 0.01 12 6 -0.00 -0.01 0.02 0.01 -0.00 -0.05 0.01 0.01 -0.08 13 6 -0.02 0.00 0.01 0.03 -0.02 -0.00 0.05 -0.01 0.01 14 6 -0.03 0.01 0.07 0.06 0.04 0.00 -0.01 -0.06 0.06 15 6 -0.02 -0.08 -0.01 -0.01 -0.19 0.00 -0.00 0.05 -0.02 16 6 0.03 -0.01 0.04 0.05 -0.06 0.08 -0.01 0.02 -0.02 17 6 -0.02 0.09 -0.04 -0.08 0.22 -0.11 0.03 -0.06 0.04 18 6 -0.00 -0.06 -0.00 -0.01 -0.14 -0.01 0.01 0.04 0.01 19 6 0.02 -0.01 0.03 0.06 -0.03 0.09 -0.02 0.01 -0.03 20 6 -0.01 0.08 -0.02 -0.01 0.22 -0.05 -0.00 -0.06 0.01 21 6 0.02 -0.01 -0.08 -0.01 0.00 0.02 0.01 -0.00 -0.04 22 6 0.04 -0.02 -0.17 -0.02 -0.01 0.06 0.02 0.00 -0.08 23 6 0.00 -0.02 -0.01 0.00 0.01 -0.00 0.00 -0.00 -0.00 24 6 -0.00 0.05 0.01 0.00 -0.02 -0.00 -0.00 0.01 0.01 25 6 0.00 0.06 -0.06 -0.00 0.01 0.01 0.00 0.02 -0.03 26 6 -0.01 -0.04 0.08 -0.00 0.00 -0.00 -0.00 -0.01 0.00 27 6 0.01 -0.08 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.00 28 6 -0.02 0.22 -0.07 0.00 -0.03 0.01 -0.00 0.02 -0.01 29 6 -0.01 -0.03 0.06 0.00 -0.00 -0.00 -0.00 -0.00 0.02 30 6 0.03 -0.10 -0.06 -0.00 0.01 0.01 0.00 -0.01 -0.01 31 6 0.00 -0.02 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.01 0.03 0.03 0.01 -0.05 -0.04 0.01 -0.05 -0.02 33 1 -0.01 0.02 0.07 0.02 -0.04 -0.14 0.01 -0.01 -0.14 34 1 0.07 -0.02 0.11 0.17 -0.07 0.25 -0.04 0.03 -0.06 35 1 0.01 0.01 0.04 0.02 -0.07 0.01 -0.00 0.03 0.01 36 1 -0.09 -0.07 0.39 0.08 0.03 -0.27 -0.09 -0.04 0.33 37 1 -0.03 0.07 0.11 0.01 -0.01 -0.02 -0.01 0.02 0.03 38 1 0.05 0.00 -0.24 -0.01 -0.00 0.04 -0.01 -0.01 0.06 39 1 0.08 -0.30 -0.16 -0.02 0.06 0.03 -0.01 0.02 0.03 40 1 -0.08 -0.10 0.44 0.02 0.02 -0.10 -0.00 0.00 0.00 41 1 -0.07 0.23 0.19 0.02 -0.06 -0.04 0.00 -0.01 -0.01 42 1 0.07 -0.02 -0.01 -0.09 0.02 -0.05 0.00 0.03 -0.16 43 1 0.21 -0.01 -0.20 -0.43 0.07 0.47 -0.59 0.05 0.61 94 95 96 A A A Frequencies -- 1366.9047 1382.2808 1410.0772 Red. masses -- 2.9775 1.7268 3.9555 Frc consts -- 3.2778 1.9440 4.6338 IR Inten -- 84.5673 7.6889 6.5913 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 2 9 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 4 8 -0.02 0.01 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 5 1 0.03 -0.20 -0.00 0.02 -0.15 -0.01 0.01 -0.05 -0.00 6 7 -0.01 -0.01 0.03 -0.01 -0.02 0.06 0.03 0.05 -0.16 7 7 -0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.02 0.10 0.18 8 7 0.01 0.01 -0.05 0.04 0.02 -0.10 0.01 0.13 -0.01 9 7 -0.02 -0.09 0.09 0.01 0.02 -0.03 -0.00 -0.00 0.01 10 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 11 6 -0.00 0.01 0.00 -0.00 0.01 0.02 0.02 -0.18 -0.22 12 6 0.00 0.01 -0.02 0.01 0.01 -0.03 -0.04 -0.10 0.25 13 6 -0.03 0.00 0.03 -0.12 0.01 0.13 -0.00 -0.04 -0.01 14 6 0.04 -0.01 -0.02 0.02 -0.03 -0.04 0.01 -0.01 0.02 15 6 0.00 0.02 0.01 -0.02 -0.02 -0.01 -0.02 -0.01 -0.03 16 6 -0.01 -0.01 -0.02 0.01 0.02 0.01 0.01 0.02 0.01 17 6 0.00 -0.00 0.00 0.01 0.01 0.02 0.02 -0.01 0.02 18 6 0.00 0.01 0.00 -0.00 -0.01 0.00 -0.01 -0.01 -0.01 19 6 -0.00 -0.01 -0.00 -0.01 0.00 -0.01 -0.00 0.02 -0.00 20 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.01 21 6 -0.02 -0.01 0.06 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 22 6 0.01 -0.00 -0.03 -0.00 0.01 0.01 0.00 0.00 -0.01 23 6 -0.00 -0.08 0.01 -0.00 0.02 0.00 -0.00 0.00 -0.00 24 6 0.02 0.22 -0.12 -0.00 -0.05 0.02 -0.00 0.00 -0.00 25 6 0.00 -0.14 0.08 -0.00 0.01 -0.01 0.00 0.00 -0.00 26 6 0.01 0.00 -0.05 -0.00 0.00 0.01 0.00 -0.00 -0.00 27 6 -0.03 0.11 0.08 0.01 -0.01 -0.02 -0.00 -0.00 0.00 28 6 0.00 -0.03 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 29 6 0.03 0.01 -0.13 -0.00 -0.00 0.02 0.00 -0.00 0.00 30 6 -0.02 0.04 0.04 0.00 -0.00 -0.01 0.00 -0.00 -0.00 31 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 0.00 0.01 0.01 -0.01 0.05 0.05 0.01 0.42 0.07 33 1 0.01 -0.02 -0.08 0.01 -0.03 -0.12 0.02 -0.45 -0.29 34 1 0.01 -0.01 0.02 0.00 0.02 0.01 -0.02 0.03 -0.03 35 1 -0.02 -0.04 -0.02 0.03 0.05 0.02 0.02 0.08 0.03 36 1 0.08 0.03 -0.32 -0.02 -0.01 0.06 -0.01 -0.01 0.04 37 1 0.00 -0.09 0.03 0.00 0.01 -0.02 -0.00 0.00 0.00 38 1 0.05 0.04 -0.30 -0.00 0.00 0.02 -0.00 -0.00 0.00 39 1 0.13 -0.37 -0.29 -0.02 0.06 0.04 0.00 -0.00 0.00 40 1 -0.08 -0.08 0.43 0.01 0.02 -0.07 -0.00 -0.00 0.00 41 1 -0.07 0.19 0.15 0.01 -0.01 -0.01 -0.00 0.00 0.00 42 1 0.19 -0.03 -0.13 0.68 -0.11 -0.45 0.19 -0.03 -0.38 43 1 0.00 0.04 0.04 0.39 0.10 -0.21 -0.19 0.03 0.22 97 98 99 A A A Frequencies -- 1415.5625 1457.2017 1461.1449 Red. masses -- 3.8773 3.0244 2.8191 Frc consts -- 4.5776 3.7839 3.5460 IR Inten -- 44.7455 8.8928 59.0080 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 0.00 -0.03 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 3 9 -0.01 0.01 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 5 1 0.01 -0.10 0.01 0.00 -0.01 -0.00 0.00 -0.02 -0.01 6 7 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.01 0.04 -0.06 7 7 0.00 -0.01 -0.02 -0.00 0.00 0.00 0.01 -0.07 -0.07 8 7 -0.01 -0.01 0.02 -0.00 -0.01 -0.00 -0.03 0.20 0.18 9 7 0.00 -0.01 -0.00 -0.01 -0.03 0.06 -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 0.02 0.02 0.00 -0.00 -0.00 -0.01 0.05 0.05 12 6 0.00 0.00 -0.03 -0.00 0.01 0.00 0.00 -0.16 -0.06 13 6 0.01 -0.01 -0.02 0.00 0.00 -0.01 -0.03 -0.07 -0.10 14 6 0.04 0.04 0.03 0.01 0.01 -0.00 0.01 -0.02 -0.01 15 6 -0.15 -0.07 -0.18 -0.01 -0.00 -0.01 0.00 -0.03 0.00 16 6 0.09 0.11 0.12 -0.00 0.00 -0.00 -0.02 0.01 -0.03 17 6 0.10 -0.03 0.12 0.01 -0.00 0.01 0.02 0.02 0.03 18 6 -0.13 -0.17 -0.17 -0.00 -0.00 -0.00 0.02 0.01 0.02 19 6 0.06 0.13 0.06 -0.00 0.00 -0.00 -0.04 -0.01 -0.05 20 6 0.07 -0.07 0.10 0.01 -0.00 0.01 0.02 0.01 0.02 21 6 0.00 0.00 -0.01 -0.01 -0.02 0.04 -0.00 0.00 0.00 22 6 -0.01 -0.01 0.03 0.01 0.01 -0.05 -0.00 -0.00 0.00 23 6 0.00 -0.01 -0.00 -0.01 0.02 0.04 -0.00 0.01 0.01 24 6 0.00 0.03 -0.01 0.02 0.05 -0.11 0.01 -0.01 -0.02 25 6 -0.00 -0.00 0.00 -0.00 -0.10 0.07 -0.00 0.00 0.01 26 6 0.00 -0.00 -0.01 -0.05 0.07 0.17 -0.00 -0.00 0.01 27 6 -0.00 0.01 0.01 0.04 -0.02 -0.17 -0.00 0.00 -0.00 28 6 0.00 -0.00 0.00 0.01 -0.11 0.04 0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.01 -0.04 0.08 0.14 0.00 -0.00 0.00 30 6 -0.00 0.00 0.01 0.04 -0.04 -0.16 -0.00 0.00 0.00 31 6 0.00 -0.00 0.00 -0.00 0.02 -0.01 -0.00 0.00 0.00 32 1 0.00 -0.06 -0.01 0.00 0.00 0.00 0.00 -0.23 -0.09 33 1 -0.00 0.05 0.06 0.00 0.00 -0.01 -0.04 0.02 0.30 34 1 -0.23 0.15 -0.36 0.00 0.00 0.00 0.08 0.00 0.13 35 1 0.09 0.64 0.23 0.00 0.02 0.01 0.04 0.02 0.03 36 1 0.01 0.01 -0.08 0.03 -0.00 -0.11 -0.00 0.00 0.02 37 1 -0.00 -0.01 0.01 0.02 -0.07 -0.08 0.01 -0.01 -0.03 38 1 -0.00 -0.01 0.01 0.07 0.19 -0.48 0.00 0.00 -0.02 39 1 0.01 -0.03 -0.02 -0.08 0.35 0.10 0.00 -0.01 -0.01 40 1 -0.01 -0.01 0.04 0.06 0.19 -0.40 0.00 -0.00 -0.02 41 1 0.00 -0.02 -0.00 -0.09 0.39 0.14 0.00 -0.01 -0.01 42 1 -0.08 -0.01 0.16 -0.03 0.00 0.05 0.52 -0.23 -0.01 43 1 0.04 0.06 0.03 -0.01 0.01 0.01 0.10 0.46 0.34 100 101 102 A A A Frequencies -- 1479.3254 1482.0258 1491.4322 Red. masses -- 4.2523 2.7593 1.4763 Frc consts -- 5.4828 3.5708 1.9348 IR Inten -- 274.5087 215.2631 37.6299 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 0.00 -0.00 -0.00 2 9 0.01 0.01 0.02 -0.02 -0.02 -0.03 0.01 0.01 0.01 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 0.00 0.00 -0.00 0.00 -0.00 0.00 5 1 0.01 -0.03 0.02 -0.00 0.02 -0.02 -0.00 0.02 0.02 6 7 0.00 0.01 -0.01 -0.00 -0.01 0.02 -0.00 -0.00 0.01 7 7 0.00 -0.02 -0.02 -0.00 0.03 0.04 -0.00 0.02 0.03 8 7 -0.00 0.05 0.04 0.00 -0.08 -0.06 -0.00 -0.05 -0.04 9 7 0.03 -0.00 -0.12 0.01 0.01 -0.04 -0.00 0.00 0.00 10 7 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 -0.00 0.02 0.02 0.00 -0.03 -0.03 0.00 -0.02 -0.03 12 6 0.00 -0.04 -0.01 -0.00 0.07 0.02 -0.00 0.04 0.01 13 6 -0.00 -0.01 0.01 -0.01 0.01 -0.04 -0.03 -0.01 -0.06 14 6 0.01 -0.03 -0.01 -0.01 0.02 0.01 -0.02 -0.01 -0.00 15 6 0.00 0.07 0.00 0.01 -0.09 0.01 -0.00 0.03 -0.01 16 6 0.03 -0.02 0.05 -0.07 0.02 -0.11 0.04 -0.01 0.06 17 6 -0.05 -0.02 -0.06 0.09 0.08 0.11 -0.05 -0.05 -0.06 18 6 -0.02 0.00 -0.03 0.03 -0.03 0.04 -0.01 0.03 -0.01 19 6 0.06 -0.01 0.08 -0.11 0.01 -0.14 0.05 -0.01 0.06 20 6 -0.04 -0.02 -0.05 0.08 0.03 0.09 -0.05 -0.01 -0.06 21 6 0.00 0.02 -0.01 -0.00 -0.01 0.02 -0.00 -0.00 0.00 22 6 -0.01 0.01 0.05 0.00 0.00 -0.01 0.00 0.00 -0.01 23 6 0.04 -0.20 -0.13 0.01 -0.06 -0.05 -0.00 0.01 0.00 24 6 -0.08 0.20 0.28 -0.03 0.05 0.11 0.00 -0.01 -0.01 25 6 0.02 -0.06 -0.05 0.01 -0.02 -0.02 -0.00 0.00 0.00 26 6 0.00 0.04 -0.04 0.00 0.01 -0.02 0.00 -0.00 0.00 27 6 0.01 -0.05 -0.03 0.00 -0.02 -0.00 -0.00 0.00 0.00 28 6 -0.01 -0.02 0.08 -0.01 0.00 0.03 0.00 0.00 -0.00 29 6 -0.01 0.08 -0.01 -0.00 0.02 -0.01 0.00 -0.00 0.00 30 6 0.04 -0.10 -0.09 0.01 -0.03 -0.02 -0.00 0.00 0.00 31 6 0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.00 -0.06 -0.02 0.00 0.10 0.03 0.00 0.07 0.02 33 1 -0.01 -0.00 0.07 0.02 0.00 -0.11 0.01 0.00 -0.06 34 1 -0.12 -0.02 -0.18 0.25 0.01 0.38 -0.12 -0.00 -0.20 35 1 -0.06 -0.07 -0.05 0.11 0.15 0.11 -0.06 -0.10 -0.07 36 1 -0.02 0.01 0.08 0.03 0.00 -0.12 -0.00 -0.01 0.04 37 1 -0.11 0.18 0.42 -0.04 0.07 0.15 0.00 -0.00 -0.01 38 1 -0.03 0.03 0.10 -0.02 0.00 0.06 0.00 -0.00 -0.00 39 1 -0.09 0.26 0.22 -0.03 0.08 0.08 0.00 -0.01 -0.01 40 1 -0.06 0.06 0.21 -0.02 0.01 0.09 0.00 -0.00 -0.01 41 1 -0.09 0.32 0.22 -0.03 0.09 0.07 0.00 -0.01 -0.01 42 1 0.06 0.02 -0.23 0.07 -0.11 0.56 0.31 -0.21 0.59 43 1 -0.05 -0.08 -0.02 0.13 0.33 0.17 0.20 0.51 0.28 103 104 105 A A A Frequencies -- 1542.0973 1555.7860 1560.2819 Red. masses -- 4.9132 8.0078 3.6210 Frc consts -- 6.8840 11.4199 5.1938 IR Inten -- 37.3647 380.3461 102.5385 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 2 9 0.00 0.01 0.00 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 0.00 -0.00 4 8 -0.01 0.01 0.01 0.00 -0.00 0.01 0.00 0.00 0.00 5 1 0.01 -0.06 0.00 0.00 -0.00 0.02 0.00 -0.01 0.01 6 7 0.00 -0.01 -0.03 -0.00 0.01 0.02 0.02 -0.04 -0.14 7 7 0.00 -0.02 -0.02 -0.00 0.02 0.02 0.01 -0.08 -0.07 8 7 -0.00 0.01 0.01 -0.00 0.00 0.02 0.01 -0.00 -0.09 9 7 -0.00 0.05 0.00 -0.00 0.03 0.01 0.00 0.01 -0.02 10 7 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.01 0.01 0.02 11 6 -0.00 0.04 0.03 0.00 -0.03 -0.03 -0.01 0.15 0.13 12 6 -0.01 -0.00 0.03 0.01 -0.01 -0.04 -0.03 0.05 0.22 13 6 0.02 -0.01 -0.01 -0.00 0.00 -0.01 -0.00 -0.01 0.01 14 6 0.05 0.01 -0.06 0.01 -0.05 -0.06 0.00 -0.01 -0.01 15 6 -0.04 -0.08 -0.05 0.10 0.38 0.10 0.01 0.05 0.01 16 6 0.01 0.06 0.01 -0.04 -0.20 -0.04 -0.01 -0.03 -0.01 17 6 0.01 -0.13 0.03 -0.02 0.37 -0.06 -0.00 0.05 -0.01 18 6 0.00 0.09 0.00 -0.06 -0.30 -0.08 -0.01 -0.04 -0.01 19 6 0.02 -0.03 0.03 0.03 0.10 0.03 0.00 0.01 0.01 20 6 -0.01 0.08 -0.02 -0.01 -0.29 0.03 -0.00 -0.04 0.00 21 6 -0.10 -0.11 0.33 -0.05 -0.03 0.14 -0.02 -0.02 0.05 22 6 0.09 0.09 -0.31 0.04 0.04 -0.13 0.02 0.01 -0.06 23 6 -0.01 0.04 0.01 -0.01 0.05 0.03 0.01 -0.03 -0.02 24 6 -0.01 -0.12 0.07 0.01 -0.09 -0.03 -0.03 0.03 0.10 25 6 -0.01 0.02 0.05 -0.02 0.03 0.07 0.04 -0.07 -0.11 26 6 0.01 0.03 -0.09 0.01 0.03 -0.06 -0.01 -0.03 0.06 27 6 0.01 -0.08 -0.01 0.01 -0.06 -0.01 -0.02 0.07 0.04 28 6 -0.02 0.07 0.04 -0.02 0.04 0.04 0.03 -0.02 -0.11 29 6 0.01 0.01 -0.04 0.01 0.01 -0.04 -0.02 -0.05 0.11 30 6 0.01 -0.04 -0.01 0.01 -0.04 -0.01 -0.02 0.09 0.02 31 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 32 1 0.00 -0.09 -0.04 -0.00 0.08 0.02 0.01 -0.40 -0.14 33 1 0.00 -0.05 -0.04 -0.01 0.05 0.06 0.03 -0.26 -0.30 34 1 -0.04 0.07 -0.08 0.03 -0.22 0.12 0.00 -0.03 0.01 35 1 -0.05 -0.05 -0.07 0.07 0.22 0.23 0.01 0.03 0.03 36 1 0.17 -0.01 -0.59 0.04 0.00 -0.16 0.02 -0.00 -0.08 37 1 -0.00 0.05 0.03 0.01 -0.01 -0.06 -0.02 0.05 0.09 38 1 -0.06 -0.02 0.30 -0.04 -0.01 0.23 0.06 0.02 -0.31 39 1 -0.06 0.13 0.17 -0.05 0.11 0.13 0.08 -0.21 -0.19 40 1 -0.04 -0.03 0.18 -0.03 -0.02 0.16 0.07 0.02 -0.33 41 1 -0.04 0.11 0.11 -0.04 0.10 0.10 0.08 -0.21 -0.22 42 1 -0.08 0.03 -0.05 0.09 -0.03 0.03 0.03 -0.02 0.04 43 1 -0.07 -0.06 0.00 -0.00 0.06 0.05 -0.04 0.05 0.10 106 107 108 A A A Frequencies -- 1561.4591 1607.1058 1644.1937 Red. masses -- 3.5604 6.5110 8.1241 Frc consts -- 5.1146 9.9081 12.9399 IR Inten -- 14.7208 0.5826 157.9567 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 -0.00 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 0.02 -0.01 0.00 -0.00 0.00 -0.00 0.02 -0.01 6 7 0.02 -0.03 -0.12 -0.00 0.00 0.00 0.00 0.00 -0.00 7 7 0.01 -0.07 -0.06 0.00 0.00 -0.00 -0.00 -0.00 0.00 8 7 0.01 -0.01 -0.08 -0.00 0.00 0.00 0.00 -0.00 -0.01 9 7 -0.00 -0.02 0.02 -0.00 0.03 0.01 -0.00 -0.00 0.00 10 7 0.01 -0.01 -0.02 -0.00 -0.00 0.01 -0.00 0.00 0.00 11 6 -0.01 0.13 0.11 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 6 -0.03 0.04 0.19 0.00 -0.00 -0.00 -0.00 0.00 0.01 13 6 -0.01 -0.01 0.02 0.00 -0.00 -0.00 -0.01 0.00 -0.00 14 6 -0.01 0.01 0.02 0.00 -0.00 -0.01 -0.02 -0.01 0.02 15 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.12 0.02 0.15 16 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.23 0.05 -0.33 17 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.17 -0.12 0.25 18 6 0.01 0.00 0.01 -0.00 -0.01 -0.00 -0.15 -0.09 -0.19 19 6 -0.01 0.00 -0.01 0.00 0.00 0.01 0.25 -0.02 0.33 20 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.15 0.15 -0.22 21 6 0.03 0.03 -0.10 -0.01 -0.01 0.05 0.01 0.00 -0.04 22 6 -0.03 -0.02 0.09 0.02 0.01 -0.06 -0.01 -0.00 0.02 23 6 -0.01 0.03 0.02 0.00 0.02 -0.01 -0.00 0.01 0.01 24 6 0.03 -0.03 -0.12 -0.01 -0.09 0.05 0.00 -0.01 -0.01 25 6 -0.04 0.08 0.13 -0.02 0.34 -0.16 -0.00 0.00 0.01 26 6 0.01 0.03 -0.06 -0.01 -0.18 0.17 0.00 0.00 -0.01 27 6 0.02 -0.08 -0.05 -0.05 0.26 0.04 -0.00 0.00 0.01 28 6 -0.03 0.01 0.12 0.03 -0.31 0.09 0.00 -0.00 -0.00 29 6 0.02 0.05 -0.12 0.01 0.15 -0.14 -0.00 -0.00 0.01 30 6 0.02 -0.10 -0.02 0.04 -0.23 -0.01 0.00 -0.00 -0.01 31 6 0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.00 0.00 0.00 32 1 0.01 -0.33 -0.12 0.00 0.00 0.00 0.00 -0.00 -0.00 33 1 0.02 -0.23 -0.26 -0.00 0.00 0.00 -0.00 -0.00 -0.01 34 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.28 0.03 0.42 35 1 0.01 -0.01 -0.00 -0.00 0.01 0.00 -0.02 0.27 -0.04 36 1 -0.05 0.00 0.16 0.02 -0.00 -0.07 -0.01 -0.01 0.12 37 1 0.03 -0.06 -0.11 -0.01 0.06 0.04 0.00 -0.01 -0.01 38 1 -0.06 -0.02 0.33 0.10 -0.12 -0.37 -0.00 -0.00 0.01 39 1 -0.08 0.23 0.20 0.11 -0.21 -0.35 0.00 -0.01 -0.00 40 1 -0.08 -0.02 0.37 -0.07 0.11 0.24 0.00 0.00 -0.01 41 1 -0.09 0.23 0.25 -0.07 0.09 0.25 -0.00 0.01 0.00 42 1 0.03 -0.02 0.04 -0.00 0.00 -0.00 0.07 -0.02 0.02 43 1 -0.01 0.05 0.08 -0.01 -0.00 0.00 0.00 0.03 0.02 109 110 111 A A A Frequencies -- 1664.3822 2348.8235 3091.8392 Red. masses -- 5.5273 12.6805 1.0662 Frc consts -- 9.0213 41.2182 6.0050 IR Inten -- 20.0820 54.9893 6.1403 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 -0.02 0.15 -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 -0.02 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 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 17 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 18 6 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 19 6 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 21 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 22 6 0.01 -0.00 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 23 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 24 6 -0.01 0.01 0.03 -0.00 0.00 0.00 0.00 0.00 -0.00 25 6 0.05 -0.05 -0.19 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.07 0.03 0.29 -0.00 0.00 0.01 -0.00 0.00 -0.00 27 6 0.07 -0.15 -0.22 0.00 -0.01 -0.01 -0.00 0.00 -0.00 28 6 -0.05 0.05 0.17 0.03 -0.04 -0.10 0.00 -0.00 -0.00 29 6 0.07 -0.03 -0.28 0.00 0.00 -0.01 0.00 -0.00 -0.00 30 6 -0.08 0.16 0.23 -0.00 0.00 0.01 -0.00 0.00 0.00 31 6 0.00 -0.00 -0.01 -0.20 0.28 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 -0.01 0.00 34 1 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 35 1 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 0.00 -0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 -0.00 0.01 0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 38 1 0.06 0.13 -0.38 -0.00 0.00 0.00 0.00 -0.00 0.00 39 1 -0.08 0.33 0.14 0.00 0.00 -0.00 0.00 -0.00 0.00 40 1 -0.05 -0.14 0.35 0.00 -0.01 0.00 -0.00 0.00 0.00 41 1 0.08 -0.34 -0.14 -0.00 -0.00 0.00 0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.08 -0.35 -0.05 43 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.47 0.57 -0.56 112 113 114 A A A Frequencies -- 3169.6678 3191.7410 3199.3853 Red. masses -- 1.0889 1.1010 1.0882 Frc consts -- 6.4459 6.6083 6.5629 IR Inten -- 47.3719 0.5848 7.4653 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 -0.01 -0.09 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 -0.05 0.04 -0.06 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 22 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 25 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 26 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.07 -0.01 27 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 -0.03 28 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 35 1 0.59 -0.48 0.64 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 -0.00 -0.00 0.00 -0.02 -0.00 0.00 0.00 -0.00 37 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.05 0.03 38 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.17 0.86 0.10 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.29 0.36 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.04 0.01 41 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 42 1 -0.00 -0.00 -0.00 0.24 0.89 0.15 -0.00 -0.00 -0.00 43 1 0.00 -0.00 0.00 -0.18 0.21 -0.21 0.00 -0.00 0.00 115 116 117 A A A Frequencies -- 3211.4526 3218.7750 3231.2908 Red. masses -- 1.0903 1.0954 1.0943 Frc consts -- 6.6250 6.6863 6.7319 IR Inten -- 2.0737 6.0931 0.9250 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 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 18 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 20 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 21 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 23 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 25 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 26 6 -0.00 0.00 0.00 -0.01 0.04 0.01 0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 0.01 0.05 -0.06 -0.00 -0.00 0.00 28 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 29 6 0.01 -0.08 -0.01 -0.00 0.00 0.00 -0.01 0.03 0.01 30 6 0.00 0.02 -0.02 0.00 0.00 -0.00 0.01 0.05 -0.06 31 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 33 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 35 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 37 1 0.00 0.00 -0.00 0.01 0.03 -0.02 -0.00 -0.00 0.00 38 1 0.01 -0.03 -0.00 0.09 -0.45 -0.05 -0.00 0.02 0.00 39 1 0.00 0.02 -0.03 -0.06 -0.55 0.68 0.00 0.03 -0.04 40 1 -0.17 0.90 0.11 0.00 -0.00 -0.00 0.07 -0.36 -0.05 41 1 -0.03 -0.24 0.29 -0.00 -0.03 0.04 -0.07 -0.57 0.72 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 -0.00 118 119 120 A A A Frequencies -- 3236.6087 3238.4893 3267.5802 Red. masses -- 1.0906 1.0878 1.0968 Frc consts -- 6.7310 6.7218 6.8998 IR Inten -- 2.1272 5.2825 3.6531 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 0.01 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 -0.09 -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 -0.08 -0.01 0.00 0.00 0.00 22 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 23 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 28 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 29 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 30 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.15 -0.45 0.87 33 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.10 0.06 34 1 0.01 0.99 0.02 0.00 0.05 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 -0.05 -0.00 -0.01 0.99 0.11 0.00 -0.00 -0.00 37 1 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.00 38 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 40 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 41 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 42 1 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00 43 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 121 122 123 A A A Frequencies -- 3268.8020 3282.8175 3786.6832 Red. masses -- 1.0931 1.0990 1.0662 Frc consts -- 6.8815 6.9783 9.0074 IR Inten -- 5.3904 0.3442 20.6755 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 4 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.06 -0.01 -0.00 5 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.98 0.19 0.01 6 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 8 7 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 9 7 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 0.00 12 6 0.00 0.00 -0.00 -0.01 -0.08 0.04 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 0.01 -0.02 -0.05 0.10 -0.00 0.00 -0.00 33 1 -0.00 -0.00 0.00 0.12 0.85 -0.48 -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 0.07 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 39 1 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 40 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 41 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 42 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.01 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 -- 5436.38598******************** X -0.20149 -0.60669 0.76898 Y 0.01245 0.78343 0.62136 Z 0.97941 -0.13477 0.15030 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01593 0.00275 0.00261 Rotational constants (GHZ): 0.33197 0.05728 0.05433 Zero-point vibrational energy 795824.5 (Joules/Mol) 190.20661 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 20.64 21.78 38.77 44.95 57.37 (Kelvin) 66.71 84.77 98.91 130.18 147.34 187.43 200.98 229.46 236.17 258.73 277.17 322.03 355.28 398.01 408.25 422.92 453.46 495.63 510.32 525.03 570.98 587.34 595.58 635.76 647.51 660.51 692.47 700.41 774.11 776.92 792.65 813.02 814.41 826.12 837.51 859.99 906.12 940.03 951.36 953.51 964.43 994.78 996.18 1050.08 1069.84 1113.86 1114.37 1131.24 1166.78 1204.78 1214.48 1217.95 1225.42 1237.02 1256.53 1264.80 1280.42 1290.72 1335.30 1344.38 1391.20 1396.60 1428.96 1437.32 1472.32 1481.41 1492.08 1492.99 1572.93 1661.81 1670.68 1677.64 1718.66 1740.00 1747.47 1770.74 1776.78 1787.60 1801.78 1815.31 1838.41 1881.76 1891.18 1910.89 1922.63 1930.85 1939.21 1956.05 1966.67 1988.79 2028.79 2036.68 2096.59 2102.26 2128.42 2132.30 2145.84 2218.73 2238.43 2244.90 2246.59 2312.27 2365.63 2394.67 3379.43 4448.47 4560.45 4592.20 4603.20 4620.56 4631.10 4649.11 4656.76 4659.46 4701.32 4703.08 4723.24 5448.19 Zero-point correction= 0.303114 (Hartree/Particle) Thermal correction to Energy= 0.328226 Thermal correction to Enthalpy= 0.329170 Thermal correction to Gibbs Free Energy= 0.243900 Sum of electronic and zero-point Energies= -1754.469617 Sum of electronic and thermal Energies= -1754.444505 Sum of electronic and thermal Enthalpies= -1754.443561 Sum of electronic and thermal Free Energies= -1754.528830 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 205.965 96.075 179.466 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 36.985 Vibrational 204.187 90.113 98.477 Vibration 1 0.593 1.986 7.295 Vibration 2 0.593 1.986 7.187 Vibration 3 0.593 1.984 6.042 Vibration 4 0.594 1.983 5.749 Vibration 5 0.594 1.981 5.265 Vibration 6 0.595 1.979 4.967 Vibration 7 0.596 1.974 4.493 Vibration 8 0.598 1.969 4.189 Vibration 9 0.602 1.956 3.650 Vibration 10 0.604 1.947 3.408 Vibration 11 0.612 1.923 2.942 Vibration 12 0.615 1.914 2.808 Vibration 13 0.621 1.892 2.556 Vibration 14 0.623 1.886 2.501 Vibration 15 0.629 1.867 2.330 Vibration 16 0.635 1.850 2.202 Vibration 17 0.649 1.805 1.928 Vibration 18 0.661 1.768 1.752 Vibration 19 0.678 1.717 1.554 Vibration 20 0.682 1.704 1.511 Vibration 21 0.689 1.685 1.451 Vibration 22 0.703 1.645 1.335 Vibration 23 0.723 1.586 1.191 Vibration 24 0.731 1.566 1.145 Vibration 25 0.738 1.544 1.101 Vibration 26 0.763 1.477 0.974 Vibration 27 0.773 1.452 0.933 Vibration 28 0.778 1.440 0.913 Vibration 29 0.802 1.379 0.821 Vibration 30 0.809 1.361 0.796 Vibration 31 0.817 1.341 0.769 Vibration 32 0.838 1.292 0.707 Vibration 33 0.843 1.279 0.692 Vibration 34 0.893 1.166 0.570 Vibration 35 0.895 1.162 0.565 Vibration 36 0.906 1.138 0.542 Vibration 37 0.921 1.107 0.514 Vibration 38 0.922 1.105 0.512 Vibration 39 0.930 1.087 0.496 Vibration 40 0.939 1.070 0.481 Vibration 41 0.956 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.651438-112 -112.186127 -258.318104 Total V=0 0.172303D+28 27.236293 62.713883 Vib (Bot) 0.710333-128 -128.148538 -295.072913 Vib (Bot) 1 0.144456D+02 1.159736 2.670392 Vib (Bot) 2 0.136847D+02 1.136237 2.616282 Vib (Bot) 3 0.768495D+01 0.885641 2.039263 Vib (Bot) 4 0.662681D+01 0.821304 1.891123 Vib (Bot) 5 0.518924D+01 0.715104 1.646587 Vib (Bot) 6 0.445989D+01 0.649325 1.495125 Vib (Bot) 7 0.350519D+01 0.544711 1.254244 Vib (Bot) 8 0.300051D+01 0.477195 1.098783 Vib (Bot) 9 0.227212D+01 0.356431 0.820712 Vib (Bot) 10 0.200306D+01 0.301695 0.694678 Vib (Bot) 11 0.156487D+01 0.194479 0.447804 Vib (Bot) 12 0.145579D+01 0.163097 0.375546 Vib (Bot) 13 0.126783D+01 0.103062 0.237308 Vib (Bot) 14 0.123003D+01 0.089915 0.207037 Vib (Bot) 15 0.111696D+01 0.048039 0.110614 Vib (Bot) 16 0.103793D+01 0.016169 0.037231 Vib (Bot) 17 0.882326D+00 -0.054371 -0.125194 Vib (Bot) 18 0.791540D+00 -0.101527 -0.233775 Vib (Bot) 19 0.696237D+00 -0.157243 -0.362066 Vib (Bot) 20 0.676235D+00 -0.169902 -0.391215 Vib (Bot) 21 0.649177D+00 -0.187637 -0.432050 Vib (Bot) 22 0.598161D+00 -0.223182 -0.513896 Vib (Bot) 23 0.537500D+00 -0.269622 -0.620827 Vib (Bot) 24 0.518577D+00 -0.285187 -0.656666 Vib (Bot) 25 0.500633D+00 -0.300480 -0.691881 Vib (Bot) 26 0.450164D+00 -0.346629 -0.798144 Vib (Bot) 27 0.433969D+00 -0.362541 -0.834782 Vib (Bot) 28 0.426132D+00 -0.370456 -0.853006 Vib (Bot) 29 0.390637D+00 -0.408226 -0.939976 Vib (Bot) 30 0.381030D+00 -0.419041 -0.964878 Vib (Bot) 31 0.370779D+00 -0.430885 -0.992149 Vib (Bot) 32 0.347108D+00 -0.459535 -1.058118 Vib (Bot) 33 0.341541D+00 -0.466557 -1.074288 Vib (Bot) 34 0.295017D+00 -0.530152 -1.220721 Vib (Bot) 35 0.293406D+00 -0.532531 -1.226198 Vib (Bot) 36 0.284604D+00 -0.545758 -1.256655 Vib (Bot) 37 0.273687D+00 -0.562746 -1.295771 Vib (Bot) 38 0.272957D+00 -0.563905 -1.298440 Vib (Bot) 39 0.266933D+00 -0.573598 -1.320758 Vib (Bot) 40 0.261232D+00 -0.582974 -1.342346 Vib (Bot) 41 0.250398D+00 -0.601369 -1.384704 Vib (V=0) 0.187881D+12 11.273883 25.959074 Vib (V=0) 1 0.149543D+02 1.174766 2.704998 Vib (V=0) 2 0.141939D+02 1.152101 2.652811 Vib (V=0) 3 0.820119D+01 0.913877 2.104280 Vib (V=0) 4 0.714564D+01 0.854041 1.966503 Vib (V=0) 5 0.571327D+01 0.756885 1.742792 Vib (V=0) 6 0.498783D+01 0.697912 1.607002 Vib (V=0) 7 0.404067D+01 0.606453 1.396410 Vib (V=0) 8 0.354189D+01 0.549235 1.264659 Vib (V=0) 9 0.282648D+01 0.451246 1.039032 Vib (V=0) 10 0.256452D+01 0.409007 0.941773 Vib (V=0) 11 0.214281D+01 0.330984 0.762118 Vib (V=0) 12 0.203926D+01 0.309472 0.712586 Vib (V=0) 13 0.186286D+01 0.270181 0.622115 Vib (V=0) 14 0.182777D+01 0.261921 0.603096 Vib (V=0) 15 0.172377D+01 0.236479 0.544512 Vib (V=0) 16 0.165209D+01 0.218033 0.502039 Vib (V=0) 17 0.151415D+01 0.180169 0.414854 Vib (V=0) 18 0.143623D+01 0.157225 0.362025 Vib (V=0) 19 0.135717D+01 0.132635 0.305404 Vib (V=0) 20 0.134101D+01 0.127431 0.293421 Vib (V=0) 21 0.131941D+01 0.120379 0.277184 Vib (V=0) 22 0.127961D+01 0.107079 0.246558 Vib (V=0) 23 0.123410D+01 0.091351 0.210344 Vib (V=0) 24 0.122036D+01 0.086489 0.199148 Vib (V=0) 25 0.120755D+01 0.081907 0.188597 Vib (V=0) 26 0.117279D+01 0.069221 0.159386 Vib (V=0) 27 0.116206D+01 0.065230 0.150198 Vib (V=0) 28 0.115695D+01 0.063316 0.145791 Vib (V=0) 29 0.113451D+01 0.054807 0.126197 Vib (V=0) 30 0.112864D+01 0.052554 0.121010 Vib (V=0) 31 0.112248D+01 0.050177 0.115537 Vib (V=0) 32 0.110867D+01 0.044804 0.103165 Vib (V=0) 33 0.110552D+01 0.043565 0.100313 Vib (V=0) 34 0.108055D+01 0.033644 0.077468 Vib (V=0) 35 0.107973D+01 0.033315 0.076711 Vib (V=0) 36 0.107533D+01 0.031540 0.072624 Vib (V=0) 37 0.107000D+01 0.029385 0.067662 Vib (V=0) 38 0.106965D+01 0.029243 0.067335 Vib (V=0) 39 0.106679D+01 0.028080 0.064656 Vib (V=0) 40 0.106413D+01 0.026995 0.062157 Vib (V=0) 41 0.105920D+01 0.024976 0.057509 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.270028D+08 7.431408 17.111450 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000319 -0.000000029 -0.000000085 2 9 0.000000035 -0.000000362 0.000000068 3 9 -0.000000364 -0.000000004 -0.000000131 4 8 0.000000212 0.000000026 0.000000021 5 1 0.000000201 -0.000000100 0.000000064 6 7 0.000000139 0.000000220 0.000000058 7 7 -0.000000095 0.000000227 -0.000000082 8 7 0.000000056 0.000000203 0.000000015 9 7 -0.000000026 0.000000088 -0.000000009 10 7 -0.000000174 -0.000000013 0.000000027 11 6 0.000000003 0.000000199 -0.000000010 12 6 0.000000185 0.000000179 -0.000000009 13 6 -0.000000037 0.000000219 -0.000000015 14 6 0.000000044 -0.000000005 -0.000000048 15 6 -0.000000133 0.000000061 -0.000000114 16 6 -0.000000019 -0.000000189 -0.000000013 17 6 -0.000000051 -0.000000223 0.000000001 18 6 -0.000000152 -0.000000145 0.000000076 19 6 -0.000000342 -0.000000719 -0.000000063 20 6 -0.000000298 0.000000102 -0.000000135 21 6 -0.000000005 0.000000047 -0.000000078 22 6 0.000000053 0.000000025 0.000000037 23 6 0.000000236 0.000000002 0.000000131 24 6 0.000000099 0.000000028 0.000000114 25 6 0.000000051 0.000000028 -0.000000023 26 6 0.000000153 0.000000022 0.000000055 27 6 0.000000098 0.000000016 0.000000047 28 6 -0.000000061 0.000000003 -0.000000005 29 6 -0.000000167 -0.000000030 -0.000000039 30 6 -0.000000124 -0.000000008 -0.000000012 31 6 -0.000000099 -0.000000049 -0.000000074 32 1 -0.000000075 0.000000181 0.000000006 33 1 0.000000287 0.000000199 0.000000063 34 1 0.000000143 -0.000000199 0.000000042 35 1 -0.000000264 -0.000000454 0.000000001 36 1 -0.000000159 0.000000079 -0.000000023 37 1 0.000000349 -0.000000078 0.000000138 38 1 0.000000292 -0.000000018 0.000000051 39 1 0.000000186 0.000000004 0.000000058 40 1 -0.000000292 -0.000000049 -0.000000060 41 1 -0.000000192 -0.000000024 -0.000000058 42 1 -0.000000113 0.000000262 -0.000000024 43 1 0.000000107 0.000000274 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000719 RMS 0.000000156 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000340 RMS 0.000000047 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 --- 0.00070 0.00285 0.00397 0.00558 0.00627 Eigenvalues --- 0.00745 0.01137 0.01301 0.01420 0.01508 Eigenvalues --- 0.01572 0.01622 0.01740 0.01827 0.01853 Eigenvalues --- 0.01895 0.01972 0.02266 0.02285 0.02329 Eigenvalues --- 0.02421 0.02493 0.02608 0.02656 0.02705 Eigenvalues --- 0.02730 0.02892 0.03036 0.03177 0.03384 Eigenvalues --- 0.03700 0.04316 0.04375 0.04560 0.05445 Eigenvalues --- 0.05734 0.05880 0.06106 0.06559 0.07214 Eigenvalues --- 0.07348 0.07529 0.08281 0.09734 0.10511 Eigenvalues --- 0.10983 0.11078 0.11639 0.11641 0.11847 Eigenvalues --- 0.11928 0.12093 0.12156 0.12742 0.12946 Eigenvalues --- 0.13323 0.15124 0.15517 0.16004 0.16216 Eigenvalues --- 0.17630 0.17778 0.17928 0.18397 0.19219 Eigenvalues --- 0.19491 0.19675 0.19958 0.20938 0.21370 Eigenvalues --- 0.21892 0.22854 0.23306 0.23524 0.25661 Eigenvalues --- 0.26086 0.27202 0.27988 0.28450 0.28729 Eigenvalues --- 0.30146 0.31966 0.32541 0.33708 0.34005 Eigenvalues --- 0.34474 0.35004 0.35316 0.35645 0.36157 Eigenvalues --- 0.36326 0.36435 0.36570 0.36797 0.37127 Eigenvalues --- 0.37261 0.37282 0.37441 0.37760 0.38021 Eigenvalues --- 0.39355 0.39767 0.39825 0.41538 0.41902 Eigenvalues --- 0.42586 0.42916 0.43669 0.44737 0.45978 Eigenvalues --- 0.46108 0.46197 0.46931 0.48887 0.50204 Eigenvalues --- 0.51555 0.51675 0.51881 0.51924 0.53570 Eigenvalues --- 0.55625 0.61130 1.24358 Angle between quadratic step and forces= 78.17 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000393 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 3.39877 0.00000 0.00000 0.00000 0.00000 3.39877 R2 3.23320 0.00000 0.00000 0.00000 0.00000 3.23320 R3 2.54830 -0.00000 0.00000 -0.00000 -0.00000 2.54830 R4 2.58685 -0.00000 0.00000 -0.00000 -0.00000 2.58685 R5 1.83015 0.00000 0.00000 0.00000 0.00000 1.83015 R6 2.69173 -0.00000 0.00000 -0.00000 -0.00000 2.69173 R7 2.58199 -0.00000 0.00000 -0.00000 -0.00000 2.58199 R8 2.49543 -0.00000 0.00000 -0.00000 -0.00000 2.49543 R9 2.57691 0.00000 0.00000 0.00000 0.00000 2.57691 R10 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R11 2.56284 0.00000 0.00000 0.00000 0.00000 2.56284 R12 2.72967 0.00000 0.00000 0.00000 0.00000 2.72967 R13 2.53453 0.00000 0.00000 0.00000 0.00000 2.53453 R14 2.55201 0.00000 0.00000 0.00000 0.00000 2.55201 R15 2.19831 0.00000 0.00000 0.00000 0.00000 2.19831 R16 2.04277 -0.00000 0.00000 -0.00000 -0.00000 2.04277 R17 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 R18 2.94079 -0.00000 0.00000 -0.00000 -0.00000 2.94079 R19 2.05550 0.00000 0.00000 0.00000 0.00000 2.05551 R20 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R21 2.97514 0.00000 0.00000 0.00000 0.00000 2.97514 R22 2.79677 0.00000 0.00000 0.00000 0.00000 2.79677 R23 2.64553 -0.00000 0.00000 -0.00000 -0.00000 2.64553 R24 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R25 2.62843 -0.00000 0.00000 -0.00000 -0.00000 2.62843 R26 2.04474 -0.00000 0.00000 -0.00000 -0.00000 2.04474 R27 2.64993 -0.00000 0.00000 -0.00000 -0.00000 2.64993 R28 2.59668 -0.00000 0.00000 -0.00000 -0.00000 2.59668 R29 2.05537 -0.00000 0.00000 -0.00000 -0.00000 2.05537 R30 2.57850 -0.00000 0.00000 -0.00000 -0.00000 2.57850 R31 2.62168 0.00000 0.00000 0.00000 0.00000 2.62168 R32 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R33 2.64032 0.00000 0.00000 0.00000 0.00000 2.64032 R34 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R35 2.78797 0.00000 0.00000 0.00000 0.00000 2.78797 R36 2.65499 0.00000 0.00000 0.00000 0.00000 2.65499 R37 2.65613 0.00000 0.00000 0.00000 0.00000 2.65613 R38 2.62389 0.00000 0.00000 0.00000 0.00000 2.62389 R39 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R40 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R41 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R42 2.65526 0.00000 0.00000 0.00000 0.00000 2.65526 R43 2.70781 0.00000 0.00000 0.00000 0.00000 2.70781 R44 2.62353 0.00000 0.00000 0.00000 0.00000 2.62353 R45 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R46 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 A1 1.54725 0.00000 0.00000 0.00000 0.00000 1.54725 A2 1.89485 -0.00000 0.00000 -0.00000 -0.00000 1.89485 A3 1.78903 0.00000 0.00000 0.00000 0.00000 1.78903 A4 1.78196 -0.00000 0.00000 -0.00000 -0.00000 1.78196 A5 1.91252 -0.00000 0.00000 -0.00000 -0.00000 1.91252 A6 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A7 2.25873 -0.00000 0.00000 -0.00000 -0.00000 2.25873 A8 1.96730 0.00000 0.00000 0.00000 0.00000 1.96730 A9 2.01431 0.00000 0.00000 0.00000 0.00000 2.01431 A10 2.14840 -0.00000 0.00000 0.00000 0.00000 2.14840 A11 2.12046 -0.00000 0.00000 -0.00000 -0.00000 2.12046 A12 1.92682 -0.00000 0.00000 -0.00000 -0.00000 1.92682 A13 2.21897 0.00000 0.00000 0.00000 0.00000 2.21897 A14 2.13736 -0.00000 0.00000 -0.00000 -0.00000 2.13736 A15 1.95024 0.00000 0.00000 0.00000 0.00000 1.95024 A16 1.87752 0.00000 0.00000 0.00000 0.00000 1.87752 A17 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A18 1.91538 -0.00000 0.00000 0.00000 0.00000 1.91538 A19 1.88142 0.00000 0.00000 -0.00000 -0.00000 1.88142 A20 1.92189 -0.00000 0.00000 -0.00000 -0.00000 1.92189 A21 1.82577 0.00000 0.00000 -0.00000 -0.00000 1.82577 A22 1.94329 0.00000 0.00000 -0.00000 -0.00000 1.94329 A23 1.95417 -0.00000 0.00000 0.00000 0.00000 1.95417 A24 1.90527 -0.00000 0.00000 -0.00000 -0.00000 1.90527 A25 1.95387 -0.00000 0.00000 0.00000 0.00000 1.95387 A26 1.88170 0.00000 0.00000 -0.00000 -0.00000 1.88170 A27 2.09506 0.00000 0.00000 -0.00000 -0.00000 2.09506 A28 2.11034 -0.00000 0.00000 -0.00000 -0.00000 2.11034 A29 2.07324 -0.00000 0.00000 0.00000 0.00000 2.07324 A30 2.08403 -0.00000 0.00000 -0.00000 -0.00000 2.08403 A31 2.12835 0.00000 0.00000 -0.00000 -0.00000 2.12834 A32 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A33 2.07007 0.00000 0.00000 0.00000 0.00000 2.07007 A34 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 A35 2.12291 -0.00000 0.00000 -0.00000 -0.00000 2.12291 A36 2.03941 -0.00000 0.00000 -0.00000 -0.00000 2.03941 A37 2.08074 0.00000 0.00000 0.00000 0.00000 2.08074 A38 2.16094 0.00000 0.00000 0.00000 0.00000 2.16094 A39 2.14960 0.00000 0.00000 0.00000 0.00000 2.14960 A40 2.07036 0.00000 0.00000 0.00000 0.00000 2.07036 A41 2.11819 0.00000 0.00000 0.00000 0.00000 2.11819 A42 2.09308 -0.00000 0.00000 -0.00000 -0.00000 2.09308 A43 2.23586 0.00000 0.00000 0.00000 0.00000 2.23586 A44 2.04121 -0.00000 0.00000 0.00000 0.00000 2.04121 A45 2.00611 -0.00000 0.00000 -0.00000 -0.00000 2.00611 A46 1.95891 -0.00000 0.00000 -0.00000 -0.00000 1.95891 A47 2.19214 -0.00000 0.00000 -0.00000 -0.00000 2.19214 A48 2.13110 0.00000 0.00000 0.00000 0.00000 2.13110 A49 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A50 2.10395 0.00000 0.00000 0.00000 0.00000 2.10395 A51 2.23013 0.00000 0.00000 0.00000 0.00000 2.23013 A52 2.00223 -0.00000 0.00000 0.00000 0.00000 2.00223 A53 2.09056 -0.00000 0.00000 -0.00000 -0.00000 2.09056 A54 2.19030 0.00000 0.00000 -0.00000 -0.00000 2.19030 A55 2.12524 0.00000 0.00000 -0.00000 -0.00000 2.12524 A56 2.08393 -0.00000 0.00000 0.00000 0.00000 2.08393 A57 2.07401 -0.00000 0.00000 0.00000 0.00000 2.07401 A58 2.10917 -0.00000 0.00000 -0.00000 -0.00000 2.10917 A59 2.10324 0.00000 0.00000 -0.00000 -0.00000 2.10324 A60 2.07072 0.00000 0.00000 0.00000 0.00000 2.07072 A61 2.09274 -0.00000 0.00000 -0.00000 -0.00000 2.09274 A62 2.10138 -0.00000 0.00000 -0.00000 -0.00000 2.10138 A63 2.08905 0.00000 0.00000 0.00000 0.00000 2.08905 A64 2.08870 0.00000 0.00000 0.00000 0.00000 2.08870 A65 2.09540 -0.00000 0.00000 -0.00000 -0.00000 2.09540 A66 2.09908 -0.00000 0.00000 -0.00000 -0.00000 2.09908 A67 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A68 2.08831 -0.00000 0.00000 -0.00000 -0.00000 2.08831 A69 2.10034 -0.00000 0.00000 -0.00000 -0.00000 2.10034 A70 2.10719 0.00000 0.00000 -0.00000 -0.00000 2.10719 A71 2.07457 -0.00000 0.00000 -0.00000 -0.00000 2.07457 A72 2.10142 -0.00000 0.00000 0.00000 0.00000 2.10142 A73 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 A74 3.14108 -0.00000 0.00000 -0.00000 -0.00000 3.14108 D1 -0.00486 -0.00000 0.00000 -0.00000 -0.00000 -0.00486 D2 3.08840 0.00000 0.00000 -0.00000 -0.00000 3.08840 D3 -0.00283 -0.00000 0.00000 -0.00000 -0.00000 -0.00283 D4 3.12390 -0.00000 0.00000 -0.00000 -0.00000 3.12390 D5 -2.94009 -0.00000 0.00000 -0.00000 -0.00000 -2.94009 D6 -0.88446 -0.00000 0.00000 -0.00000 -0.00000 -0.88446 D7 1.22355 -0.00000 0.00000 -0.00000 -0.00000 1.22355 D8 0.00322 -0.00000 0.00000 -0.00000 -0.00000 0.00322 D9 3.13833 0.00000 0.00000 -0.00000 -0.00000 3.13833 D10 -0.01178 0.00000 0.00000 -0.00000 -0.00000 -0.01178 D11 3.12098 0.00000 0.00000 -0.00000 -0.00000 3.12098 D12 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D13 -3.03791 0.00000 0.00000 0.00000 0.00000 -3.03791 D14 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D15 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D16 0.01670 0.00000 0.00000 0.00000 0.00000 0.01670 D17 -3.11655 0.00000 0.00000 0.00000 0.00000 -3.11655 D18 3.02776 -0.00000 0.00000 -0.00000 -0.00000 3.02776 D19 -0.10549 -0.00000 0.00000 -0.00000 -0.00000 -0.10549 D20 1.75555 -0.00000 0.00000 -0.00000 -0.00000 1.75555 D21 -0.34784 -0.00000 0.00000 -0.00000 -0.00000 -0.34784 D22 -2.44007 -0.00000 0.00000 -0.00000 -0.00000 -2.44007 D23 -1.24308 -0.00000 0.00000 -0.00000 -0.00000 -1.24308 D24 2.93671 -0.00000 0.00000 -0.00000 -0.00000 2.93671 D25 0.84448 0.00000 0.00000 -0.00000 -0.00000 0.84448 D26 0.01152 0.00000 0.00000 0.00000 0.00000 0.01152 D27 -3.08368 0.00000 0.00000 0.00000 0.00000 -3.08368 D28 -0.01410 -0.00000 0.00000 -0.00000 -0.00000 -0.01410 D29 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D30 1.17462 0.00000 0.00000 -0.00000 -0.00000 1.17462 D31 -0.90683 -0.00000 0.00000 -0.00000 -0.00000 -0.90683 D32 -2.98882 0.00000 0.00000 0.00000 0.00000 -2.98882 D33 -3.02742 0.00000 0.00000 0.00000 0.00000 -3.02742 D34 1.17431 0.00000 0.00000 0.00000 0.00000 1.17431 D35 -0.90768 0.00000 0.00000 0.00000 0.00000 -0.90768 D36 -0.93420 -0.00000 0.00000 -0.00000 -0.00000 -0.93420 D37 -3.01565 -0.00000 0.00000 -0.00000 -0.00000 -3.01565 D38 1.18554 -0.00000 0.00000 0.00000 0.00000 1.18554 D39 -0.08401 0.00000 0.00000 0.00000 0.00000 -0.08401 D40 -3.12214 0.00000 0.00000 0.00000 0.00000 -3.12214 D41 1.92296 0.00000 0.00000 0.00000 0.00000 1.92296 D42 -1.11517 0.00000 0.00000 0.00000 0.00000 -1.11517 D43 -2.23402 0.00000 0.00000 0.00000 0.00000 -2.23402 D44 1.01104 0.00000 0.00000 0.00000 0.00000 1.01104 D45 0.16315 0.00000 0.00000 0.00000 0.00000 0.16315 D46 -2.98267 0.00000 0.00000 0.00000 0.00000 -2.98267 D47 -1.88086 0.00000 0.00000 0.00000 0.00000 -1.88086 D48 1.25650 0.00000 0.00000 0.00000 0.00000 1.25651 D49 2.30650 0.00000 0.00000 0.00000 0.00000 2.30650 D50 -0.83931 0.00000 0.00000 0.00000 0.00000 -0.83931 D51 -3.06447 0.00000 0.00000 0.00000 0.00000 -3.06447 D52 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D53 -0.02415 -0.00000 0.00000 0.00000 0.00000 -0.02415 D54 3.03731 -0.00000 0.00000 0.00000 0.00000 3.03731 D55 0.02752 0.00000 0.00000 -0.00000 -0.00000 0.02752 D56 3.11005 -0.00000 0.00000 -0.00000 -0.00000 3.11005 D57 -3.01188 0.00000 0.00000 0.00000 0.00000 -3.01188 D58 0.07065 -0.00000 0.00000 -0.00000 -0.00000 0.07065 D59 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13483 D60 -0.05509 -0.00000 0.00000 -0.00000 -0.00000 -0.05509 D61 0.08413 0.00000 0.00000 0.00000 0.00000 0.08413 D62 -3.11932 -0.00000 0.00000 -0.00000 -0.00000 -3.11932 D63 -3.11872 -0.00000 0.00000 -0.00000 -0.00000 -3.11872 D64 0.08969 -0.00000 0.00000 0.00000 0.00000 0.08969 D65 0.08538 0.00000 0.00000 0.00000 0.00000 0.08538 D66 -2.98940 0.00000 0.00000 0.00000 0.00000 -2.98940 D67 -0.03793 -0.00000 0.00000 -0.00000 -0.00000 -0.03793 D68 3.03346 -0.00000 0.00000 -0.00000 -0.00000 3.03346 D69 3.04134 -0.00000 0.00000 -0.00000 -0.00000 3.04134 D70 -0.03953 0.00000 0.00000 0.00000 0.00000 -0.03953 D71 0.06263 0.00000 0.00000 0.00000 0.00000 0.06263 D72 -3.13178 0.00000 0.00000 0.00000 0.00000 -3.13178 D73 -3.07481 0.00000 0.00000 0.00000 0.00000 -3.07481 D74 0.01397 0.00000 0.00000 0.00000 0.00000 0.01397 D75 0.01017 0.00000 0.00000 0.00000 0.00000 0.01017 D76 3.13749 -0.00000 0.00000 -0.00000 -0.00000 3.13749 D77 -3.11523 0.00000 0.00000 0.00000 0.00000 -3.11523 D78 0.01209 -0.00000 0.00000 0.00000 0.00000 0.01209 D79 -3.02435 0.00000 0.00000 0.00000 0.00000 -3.02434 D80 0.11628 0.00000 0.00000 0.00000 0.00000 0.11629 D81 0.13219 0.00000 0.00000 0.00001 0.00001 0.13219 D82 -3.01037 0.00000 0.00000 0.00001 0.00001 -3.01036 D83 -3.13671 -0.00000 0.00000 0.00000 0.00000 -3.13671 D84 0.01639 -0.00000 0.00000 0.00000 0.00000 0.01639 D85 0.00584 -0.00000 0.00000 0.00000 0.00000 0.00584 D86 -3.12425 -0.00000 0.00000 0.00000 0.00000 -3.12425 D87 3.13705 0.00000 0.00000 -0.00000 -0.00000 3.13705 D88 -0.00391 -0.00000 0.00000 -0.00000 -0.00000 -0.00391 D89 -0.00548 0.00000 0.00000 -0.00000 -0.00000 -0.00548 D90 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13675 D91 -0.00202 0.00000 0.00000 -0.00000 -0.00000 -0.00202 D92 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D93 3.12828 0.00000 0.00000 -0.00000 -0.00000 3.12828 D94 -0.00935 -0.00000 0.00000 -0.00000 -0.00000 -0.00935 D95 -0.00224 0.00000 0.00000 -0.00000 -0.00000 -0.00224 D96 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D97 3.13542 0.00000 0.00000 -0.00000 -0.00000 3.13542 D98 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00414 D99 0.00260 -0.00000 0.00000 0.00000 0.00000 0.00260 D100 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D101 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D102 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D103 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 D104 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D105 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D106 0.00156 0.00000 0.00000 0.00000 0.00000 0.00157 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-9.315983D-13 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7986 -DE/DX = 0.0 ! ! R2 R(1,23) 1.7109 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3485 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3689 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9685 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4244 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3663 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3205 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3636 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3237 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3562 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4445 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3412 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3505 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1633 -DE/DX = 0.0 ! ! R16 R(11,32) 1.081 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0797 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5562 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0877 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0932 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5744 -DE/DX = 0.0 ! ! R22 R(14,21) 1.48 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3981 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3909 -DE/DX = 0.0 ! ! R26 R(16,34) 1.082 -DE/DX = 0.0 ! ! R27 R(17,18) 1.4023 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3741 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0877 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3645 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3873 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0832 -DE/DX = 0.0 ! ! R33 R(23,24) 1.3972 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0805 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4753 -DE/DX = 0.0 ! ! R36 R(25,26) 1.405 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4056 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3885 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0848 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4049 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0845 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4051 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4329 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3883 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0846 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0835 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.6507 -DE/DX = 0.0 ! ! A2 A(5,4,14) 108.5672 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.504 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.0987 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.5792 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.5922 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.4155 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.7182 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.4114 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.0941 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.4935 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3988 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.1374 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.4618 -DE/DX = 0.0 ! ! A15 A(8,13,14) 111.7403 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.5739 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.8771 -DE/DX = 0.0 ! ! A18 A(14,13,42) 109.7433 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.7972 -DE/DX = 0.0 ! ! A20 A(42,13,43) 110.1161 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.6092 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.3423 -DE/DX = 0.0 ! ! A23 A(4,14,21) 111.9655 -DE/DX = 0.0 ! ! A24 A(13,14,15) 109.1639 -DE/DX = 0.0 ! ! A25 A(13,14,21) 111.9485 -DE/DX = 0.0 ! ! A26 A(15,14,21) 107.8133 -DE/DX = 0.0 ! ! A27 A(14,15,16) 120.0382 -DE/DX = 0.0 ! ! A28 A(14,15,20) 120.9138 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.7879 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.4062 -DE/DX = 0.0 ! ! A31 A(15,16,34) 121.9452 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.4939 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.6062 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.6656 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.6338 -DE/DX = 0.0 ! ! A36 A(17,18,19) 116.8493 -DE/DX = 0.0 ! ! A37 A(17,18,35) 119.2179 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.8129 -DE/DX = 0.0 ! ! A39 A(18,19,20) 123.1629 -DE/DX = 0.0 ! ! A40 A(3,20,15) 118.6232 -DE/DX = 0.0 ! ! A41 A(3,20,19) 121.3632 -DE/DX = 0.0 ! ! A42 A(15,20,19) 119.9246 -DE/DX = 0.0 ! ! A43 A(14,21,22) 128.1052 -DE/DX = 0.0 ! ! A44 A(14,21,36) 116.9529 -DE/DX = 0.0 ! ! A45 A(22,21,36) 114.9415 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.2372 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.6002 -DE/DX = 0.0 ! ! A48 A(9,22,21) 122.1032 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.6692 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.5475 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.7769 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.7195 -DE/DX = 0.0 ! ! A53 A(9,24,25) 119.7804 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.4951 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.7674 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.4005 -DE/DX = 0.0 ! ! A57 A(26,25,30) 118.832 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.8466 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.5066 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.6436 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.9054 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.4004 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.6938 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.6735 -DE/DX = 0.0 ! ! A65 A(27,28,31) 120.0577 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.2687 -DE/DX = 0.0 ! ! A67 A(28,29,30) 120.0083 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.6511 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.3406 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.7333 -DE/DX = 0.0 ! ! A71 A(25,30,41) 118.864 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.4027 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9058 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9705 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.2786 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.9523 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.1622 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 178.9863 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -168.4548 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -50.6758 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 70.104 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1844 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.8133 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.6752 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 178.8188 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.768 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -174.0592 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.3635 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.2719 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.9569 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -178.565 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 173.4776 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -6.0443 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 100.5857 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -19.93 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -139.8058 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -71.2234 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 168.2609 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 48.3851 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.6601 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.682 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.8078 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.9596 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 67.301 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -51.9573 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -171.2466 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -173.4584 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 67.2832 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -52.0061 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -53.5258 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -172.7842 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 67.9266 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -4.8135 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -178.8855 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 110.1774 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -63.8946 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -127.9996 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.9284 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 9.3478 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -170.8942 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -107.7655 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 71.9925 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 132.1529 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -48.0891 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -175.5811 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -0.1724 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.3838 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 174.0249 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 1.5769 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 178.1927 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -172.5678 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.0479 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.6123 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.1567 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 4.8204 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -178.7241 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.6895 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 5.139 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.8916 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -171.2798 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.1735 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 173.8046 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.256 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.2649 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 3.5885 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -179.4376 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.1736 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.8003 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.583 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.7649 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -178.4893 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.6926 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -173.2821 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 6.6628 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 7.5741 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -172.481 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.7202 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.9389 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.3347 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.0063 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.7396 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.2241 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.3139 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.7224 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.1158 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.8888 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.2372 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.5358 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.1285 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9883 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.6461 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.2371 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.1488 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9025 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9682 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0195 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0749 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) -179.962 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.8735 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.0897 -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 0.205884D+01 0.523306D+01 0.174556D+02 x -0.131223D+00 -0.333535D+00 -0.111255D+01 y -0.191409D+01 -0.486514D+01 -0.162284D+02 z 0.746896D+00 0.189842D+01 0.633245D+01 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 0.400588D+03 0.593611D+02 0.660481D+02 aniso 0.545021D+03 0.807637D+02 0.898617D+02 xx 0.166324D+03 0.246466D+02 0.274231D+02 yx -0.326292D+02 -0.483515D+01 -0.537983D+01 yy 0.305093D+03 0.452101D+02 0.503030D+02 zx -0.277695D+02 -0.411501D+01 -0.457857D+01 zy -0.103967D+03 -0.154064D+02 -0.171419D+02 zz 0.730349D+03 0.108227D+03 0.120418D+03 ---------------------------------------------------------------------- Dipole orientation: 16 4.66023241 17.14697070 -4.26505009 9 -0.65183519 7.30262695 -12.21127600 9 5.32911044 15.29266892 -14.88725337 8 5.13571853 12.73867910 -7.23947735 1 3.35147381 12.69513727 -6.83445919 7 8.98360446 6.58550234 -10.31082556 7 8.80659713 9.75716708 -13.20492318 7 8.69367917 10.69905638 -10.80898162 7 3.92160353 20.61002582 -7.72296068 7 0.98185632 34.48188015 -5.14845284 6 8.98694384 7.29652377 -12.79298212 6 8.77913082 8.77063078 -9.12315525 6 8.23996834 13.35650554 -10.38093682 6 5.43795820 13.88057452 -9.65818830 6 3.65578299 12.62125612 -11.68041526 6 2.19119829 10.51704012 -11.02763816 6 0.75929615 9.31747597 -12.87678392 6 0.64617087 10.23524217 -15.36013653 6 2.16813320 12.25971774 -15.93273428 6 3.67800423 13.42464464 -14.19724840 6 4.86746635 16.61795053 -9.60134907 6 4.44441042 18.13928934 -7.50856108 6 4.03438485 20.19070373 -3.37198471 6 3.70780448 21.77210322 -5.46096388 6 3.13722218 24.49894875 -5.35352160 6 3.15571703 25.84168816 -3.06317622 6 2.60243549 28.40586206 -3.00240771 6 2.01933537 29.68785875 -5.25296015 6 2.00540523 28.36358926 -7.55438307 6 2.56029758 25.79975271 -7.59630375 6 1.44694554 32.33389132 -5.19732291 1 9.13708751 5.96463418 -14.33454576 1 8.67218434 9.07208726 -7.10810408 1 2.24131839 9.70372787 -9.15227862 1 -0.69900223 9.40746464 -16.67536980 1 4.76804399 17.58256001 -11.40396589 1 3.90669379 20.68691066 -1.39537451 1 3.62372552 24.89550812 -1.30596964 1 2.62401772 29.42963829 -1.22726809 1 1.55810834 29.35458347 -9.29172626 1 2.55417716 24.76697965 -9.36433550 1 8.70746452 14.35340054 -12.11666388 1 9.42847563 14.03138959 -8.83182031 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.205884D+01 0.523306D+01 0.174556D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.205884D+01 0.523306D+01 0.174556D+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 0.400588D+03 0.593611D+02 0.660481D+02 aniso 0.545021D+03 0.807637D+02 0.898617D+02 xx 0.168753D+03 0.250066D+02 0.278236D+02 yx -0.463004D+01 -0.686101D+00 -0.763390D+00 yy 0.604970D+03 0.896473D+02 0.997460D+02 zx 0.466746D+02 0.691646D+01 0.769560D+01 zy 0.220634D+03 0.326946D+02 0.363776D+02 zz 0.428042D+03 0.634293D+02 0.705747D+02 ---------------------------------------------------------------------- Test job not archived. 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RB3LYP\6-31G(d,p)\C21H13F2N5O1 S1\JACOL\26-Jul-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq\\gaussian input\\0,1\S,2.2080486538,5.30 98517354,7.7742578937\F,-0.1000780341,7.4360396041,1.2264861952\F,2.96 18771285,10.1614012771,4.8453829535\O,2.660667181,5.9090264222,5.05052 62238\H,1.7066415816,5.7423950029,5.0466785787\N,4.9359805878,6.140565 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Elapsed time: 0 days 0 hours 41 minutes 6.4 seconds. File lengths (MBytes): RWF= 1303 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 16 at Wed Jul 26 00:41:41 2023.