Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_B3LYP_opt_acetonitrile.com Output=isavuconazole_2113413_B3LYP_opt_acetonitrile.log Initial command: /opt/g16/l1.exe "/tmp/Gau-41435.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= 41437. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 28-Mar-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, sol vent=acetonitrile) ---------------------------------------------------------------------- 1/7=1,18=20,19=15,26=6,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,71=1,72=2,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=2/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2105,71=1,72=2,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=2/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.18271 5.32061 7.73137 F -0.32145 7.43413 1.37052 F 2.90968 10.19584 4.81127 O 2.67834 5.92771 5.02149 H 1.72133 5.75741 5.01003 N 5.21819 6.06486 1.62407 N 4.96745 8.13937 2.52021 N 4.75823 7.17758 3.46474 N 1.86734 7.70444 8.76489 N -0.07253 9.18319 15.99205 C 5.23766 7.41798 1.44442 C 4.90971 5.95287 2.90272 C 4.39672 7.53885 4.81795 C 2.88394 7.33325 5.12588 C 1.9923 8.12014 4.08966 C 1.19483 7.42095 3.17321 C 0.44637 8.12651 2.23665 C 0.41329 9.52804 2.22717 C 1.23689 10.17444 3.11729 C 2.02856 9.51669 4.01397 C 2.52966 7.84055 6.47331 C 2.18808 7.11252 7.60481 C 1.74549 5.47747 9.37765 C 1.6292 6.81768 9.75509 C 1.26651 7.30358 11.10114 C 1.08232 6.42474 12.18177 C 0.73818 6.90346 13.43915 C 0.57113 8.28358 13.64284 C 0.75583 9.17064 12.56876 C 1.09968 8.68266 11.31502 C 0.21598 8.78109 14.93916 H 5.46395 7.88342 0.49469 H 4.78301 5.03512 3.45869 H 1.19299 6.33905 3.12279 H -0.29667 10.04068 1.58081 H 2.52401 8.91636 6.60601 H 1.58808 4.59902 9.98771 H 1.21258 5.35518 12.05028 H 0.59902 6.21736 14.26806 H 0.62774 10.23671 12.72537 H 1.24363 9.36209 10.48285 H 4.66046 8.58585 4.95421 H 4.96461 6.92234 5.52129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7964 estimate D2E/DX2 ! ! R2 R(1,23) 1.7106 estimate D2E/DX2 ! ! R3 R(2,17) 1.3487 estimate D2E/DX2 ! ! R4 R(3,20) 1.3687 estimate D2E/DX2 ! ! R5 R(4,5) 0.9721 estimate D2E/DX2 ! ! R6 R(4,14) 1.4243 estimate D2E/DX2 ! ! R7 R(6,11) 1.3651 estimate D2E/DX2 ! ! R8 R(6,12) 1.3201 estimate D2E/DX2 ! ! R9 R(7,8) 1.3642 estimate D2E/DX2 ! ! R10 R(7,11) 1.3232 estimate D2E/DX2 ! ! R11 R(8,12) 1.356 estimate D2E/DX2 ! ! R12 R(8,13) 1.4465 estimate D2E/DX2 ! ! R13 R(9,22) 1.3413 estimate D2E/DX2 ! ! R14 R(9,24) 1.3504 estimate D2E/DX2 ! ! R15 R(10,31) 1.1634 estimate D2E/DX2 ! ! R16 R(11,32) 1.0816 estimate D2E/DX2 ! ! R17 R(12,33) 1.0805 estimate D2E/DX2 ! ! R18 R(13,14) 1.5574 estimate D2E/DX2 ! ! R19 R(13,42) 1.0883 estimate D2E/DX2 ! ! R20 R(13,43) 1.0942 estimate D2E/DX2 ! ! R21 R(14,15) 1.5773 estimate D2E/DX2 ! ! R22 R(14,21) 1.4827 estimate D2E/DX2 ! ! R23 R(15,16) 1.4017 estimate D2E/DX2 ! ! R24 R(15,20) 1.3991 estimate D2E/DX2 ! ! R25 R(16,17) 1.3911 estimate D2E/DX2 ! ! R26 R(16,34) 1.0831 estimate D2E/DX2 ! ! R27 R(17,18) 1.402 estimate D2E/DX2 ! ! R28 R(18,19) 1.3742 estimate D2E/DX2 ! ! R29 R(18,35) 1.0884 estimate D2E/DX2 ! ! R30 R(19,20) 1.3651 estimate D2E/DX2 ! ! R31 R(21,22) 1.3882 estimate D2E/DX2 ! ! R32 R(21,36) 1.084 estimate D2E/DX2 ! ! R33 R(23,24) 1.3972 estimate D2E/DX2 ! ! R34 R(23,37) 1.081 estimate D2E/DX2 ! ! R35 R(24,25) 1.4763 estimate D2E/DX2 ! ! R36 R(25,26) 1.405 estimate D2E/DX2 ! ! R37 R(25,30) 1.4055 estimate D2E/DX2 ! ! R38 R(26,27) 1.3887 estimate D2E/DX2 ! ! R39 R(26,38) 1.0855 estimate D2E/DX2 ! ! R40 R(27,28) 1.405 estimate D2E/DX2 ! ! R41 R(27,39) 1.085 estimate D2E/DX2 ! ! R42 R(28,29) 1.4052 estimate D2E/DX2 ! ! R43 R(28,31) 1.4332 estimate D2E/DX2 ! ! R44 R(29,30) 1.3886 estimate D2E/DX2 ! ! R45 R(29,40) 1.0851 estimate D2E/DX2 ! ! R46 R(30,41) 1.0839 estimate D2E/DX2 ! ! A1 A(22,1,23) 88.6875 estimate D2E/DX2 ! ! A2 A(5,4,14) 108.4122 estimate D2E/DX2 ! ! A3 A(11,6,12) 102.4088 estimate D2E/DX2 ! ! A4 A(8,7,11) 102.1143 estimate D2E/DX2 ! ! A5 A(7,8,12) 109.4315 estimate D2E/DX2 ! ! A6 A(7,8,13) 120.6617 estimate D2E/DX2 ! ! A7 A(12,8,13) 129.8833 estimate D2E/DX2 ! ! A8 A(22,9,24) 112.7425 estimate D2E/DX2 ! ! A9 A(6,11,7) 115.4996 estimate D2E/DX2 ! ! A10 A(6,11,32) 123.0303 estimate D2E/DX2 ! ! A11 A(7,11,32) 121.4688 estimate D2E/DX2 ! ! A12 A(6,12,8) 110.5448 estimate D2E/DX2 ! ! A13 A(6,12,33) 126.7169 estimate D2E/DX2 ! ! A14 A(8,12,33) 122.7379 estimate D2E/DX2 ! ! A15 A(8,13,14) 113.2499 estimate D2E/DX2 ! ! A16 A(8,13,42) 107.2684 estimate D2E/DX2 ! ! A17 A(8,13,43) 109.3241 estimate D2E/DX2 ! ! A18 A(14,13,42) 109.7335 estimate D2E/DX2 ! ! A19 A(14,13,43) 107.6167 estimate D2E/DX2 ! ! A20 A(42,13,43) 109.6218 estimate D2E/DX2 ! ! A21 A(4,14,13) 104.8323 estimate D2E/DX2 ! ! A22 A(4,14,15) 111.2566 estimate D2E/DX2 ! ! A23 A(4,14,21) 111.6997 estimate D2E/DX2 ! ! A24 A(13,14,15) 110.6915 estimate D2E/DX2 ! ! A25 A(13,14,21) 111.506 estimate D2E/DX2 ! ! A26 A(15,14,21) 106.9328 estimate D2E/DX2 ! ! A27 A(14,15,16) 120.1518 estimate D2E/DX2 ! ! A28 A(14,15,20) 121.2562 estimate D2E/DX2 ! ! A29 A(16,15,20) 118.5088 estimate D2E/DX2 ! ! A30 A(15,16,17) 119.558 estimate D2E/DX2 ! ! A31 A(15,16,34) 121.9838 estimate D2E/DX2 ! ! A32 A(17,16,34) 118.3195 estimate D2E/DX2 ! ! A33 A(2,17,16) 118.5727 estimate D2E/DX2 ! ! A34 A(2,17,18) 119.6977 estimate D2E/DX2 ! ! A35 A(16,17,18) 121.6202 estimate D2E/DX2 ! ! A36 A(17,18,19) 116.8539 estimate D2E/DX2 ! ! A37 A(17,18,35) 119.3579 estimate D2E/DX2 ! ! A38 A(19,18,35) 123.6452 estimate D2E/DX2 ! ! A39 A(18,19,20) 123.1206 estimate D2E/DX2 ! ! A40 A(3,20,15) 118.7169 estimate D2E/DX2 ! ! A41 A(3,20,19) 121.1249 estimate D2E/DX2 ! ! A42 A(15,20,19) 120.0983 estimate D2E/DX2 ! ! A43 A(14,21,22) 128.3229 estimate D2E/DX2 ! ! A44 A(14,21,36) 116.8757 estimate D2E/DX2 ! ! A45 A(22,21,36) 114.7993 estimate D2E/DX2 ! ! A46 A(1,22,9) 112.2447 estimate D2E/DX2 ! ! A47 A(1,22,21) 125.5429 estimate D2E/DX2 ! ! A48 A(9,22,21) 122.1666 estimate D2E/DX2 ! ! A49 A(1,23,24) 111.668 estimate D2E/DX2 ! ! A50 A(1,23,37) 120.3863 estimate D2E/DX2 ! ! A51 A(24,23,37) 127.9442 estimate D2E/DX2 ! ! A52 A(9,24,23) 114.6528 estimate D2E/DX2 ! ! A53 A(9,24,25) 119.7208 estimate D2E/DX2 ! ! A54 A(23,24,25) 125.6237 estimate D2E/DX2 ! ! A55 A(24,25,26) 121.8437 estimate D2E/DX2 ! ! A56 A(24,25,30) 119.3959 estimate D2E/DX2 ! ! A57 A(26,25,30) 118.7603 estimate D2E/DX2 ! ! A58 A(25,26,27) 120.8801 estimate D2E/DX2 ! ! A59 A(25,26,38) 120.4933 estimate D2E/DX2 ! ! A60 A(27,26,38) 118.6257 estimate D2E/DX2 ! ! A61 A(26,27,28) 119.9549 estimate D2E/DX2 ! ! A62 A(26,27,39) 120.3658 estimate D2E/DX2 ! ! A63 A(28,27,39) 119.6792 estimate D2E/DX2 ! ! A64 A(27,28,29) 119.5799 estimate D2E/DX2 ! ! A65 A(27,28,31) 120.1031 estimate D2E/DX2 ! ! A66 A(29,28,31) 120.317 estimate D2E/DX2 ! ! A67 A(28,29,30) 120.0546 estimate D2E/DX2 ! ! A68 A(28,29,40) 119.6276 estimate D2E/DX2 ! ! A69 A(30,29,40) 120.3178 estimate D2E/DX2 ! ! A70 A(25,30,29) 120.77 estimate D2E/DX2 ! ! A71 A(25,30,41) 118.8461 estimate D2E/DX2 ! ! A72 A(29,30,41) 120.3839 estimate D2E/DX2 ! ! A73 L(10,31,28,39,-1) 179.9086 estimate D2E/DX2 ! ! A74 L(10,31,28,39,-2) 179.9866 estimate D2E/DX2 ! ! D1 D(23,1,22,9) -0.228 estimate D2E/DX2 ! ! D2 D(23,1,22,21) 177.343 estimate D2E/DX2 ! ! D3 D(22,1,23,24) -0.1862 estimate D2E/DX2 ! ! D4 D(22,1,23,37) 179.403 estimate D2E/DX2 ! ! D5 D(5,4,14,13) -167.7118 estimate D2E/DX2 ! ! D6 D(5,4,14,15) -48.028 estimate D2E/DX2 ! ! D7 D(5,4,14,21) 71.3882 estimate D2E/DX2 ! ! D8 D(12,6,11,7) 0.1804 estimate D2E/DX2 ! ! D9 D(12,6,11,32) 179.7552 estimate D2E/DX2 ! ! D10 D(11,6,12,8) -0.2994 estimate D2E/DX2 ! ! D11 D(11,6,12,33) 179.4805 estimate D2E/DX2 ! ! D12 D(11,7,8,12) -0.1992 estimate D2E/DX2 ! ! D13 D(11,7,8,13) -178.603 estimate D2E/DX2 ! ! D14 D(8,7,11,6) 0.0108 estimate D2E/DX2 ! ! D15 D(8,7,11,32) -179.5712 estimate D2E/DX2 ! ! D16 D(7,8,12,6) 0.332 estimate D2E/DX2 ! ! D17 D(7,8,12,33) -179.4583 estimate D2E/DX2 ! ! D18 D(13,8,12,6) 178.5425 estimate D2E/DX2 ! ! D19 D(13,8,12,33) -1.2477 estimate D2E/DX2 ! ! D20 D(7,8,13,14) 102.9886 estimate D2E/DX2 ! ! D21 D(7,8,13,42) -18.2357 estimate D2E/DX2 ! ! D22 D(7,8,13,43) -137.0299 estimate D2E/DX2 ! ! D23 D(12,8,13,14) -75.0496 estimate D2E/DX2 ! ! D24 D(12,8,13,42) 163.7261 estimate D2E/DX2 ! ! D25 D(12,8,13,43) 44.932 estimate D2E/DX2 ! ! D26 D(24,9,22,1) 0.5962 estimate D2E/DX2 ! ! D27 D(24,9,22,21) -177.069 estimate D2E/DX2 ! ! D28 D(22,9,24,23) -0.7605 estimate D2E/DX2 ! ! D29 D(22,9,24,25) 179.8132 estimate D2E/DX2 ! ! D30 D(8,13,14,4) 64.6695 estimate D2E/DX2 ! ! D31 D(8,13,14,15) -55.3915 estimate D2E/DX2 ! ! D32 D(8,13,14,21) -174.3027 estimate D2E/DX2 ! ! D33 D(42,13,14,4) -175.5053 estimate D2E/DX2 ! ! D34 D(42,13,14,15) 64.4337 estimate D2E/DX2 ! ! D35 D(42,13,14,21) -54.4775 estimate D2E/DX2 ! ! D36 D(43,13,14,4) -56.2816 estimate D2E/DX2 ! ! D37 D(43,13,14,15) -176.3426 estimate D2E/DX2 ! ! D38 D(43,13,14,21) 64.7462 estimate D2E/DX2 ! ! D39 D(4,14,15,16) -3.4728 estimate D2E/DX2 ! ! D40 D(4,14,15,20) 179.8937 estimate D2E/DX2 ! ! D41 D(13,14,15,16) 112.666 estimate D2E/DX2 ! ! D42 D(13,14,15,20) -63.9675 estimate D2E/DX2 ! ! D43 D(21,14,15,16) -125.691 estimate D2E/DX2 ! ! D44 D(21,14,15,20) 57.6755 estimate D2E/DX2 ! ! D45 D(4,14,21,22) 7.5626 estimate D2E/DX2 ! ! D46 D(4,14,21,36) -171.8701 estimate D2E/DX2 ! ! D47 D(13,14,21,22) -109.3695 estimate D2E/DX2 ! ! D48 D(13,14,21,36) 71.1978 estimate D2E/DX2 ! ! D49 D(15,14,21,22) 129.5027 estimate D2E/DX2 ! ! D50 D(15,14,21,36) -49.9301 estimate D2E/DX2 ! ! D51 D(14,15,16,17) -177.9419 estimate D2E/DX2 ! ! D52 D(14,15,16,34) -2.2959 estimate D2E/DX2 ! ! D53 D(20,15,16,17) -1.2168 estimate D2E/DX2 ! ! D54 D(20,15,16,34) 174.4292 estimate D2E/DX2 ! ! D55 D(14,15,20,3) 3.4353 estimate D2E/DX2 ! ! D56 D(14,15,20,19) -179.3456 estimate D2E/DX2 ! ! D57 D(16,15,20,3) -173.2521 estimate D2E/DX2 ! ! D58 D(16,15,20,19) 3.967 estimate D2E/DX2 ! ! D59 D(15,16,17,2) -179.53 estimate D2E/DX2 ! ! D60 D(15,16,17,18) -3.3457 estimate D2E/DX2 ! ! D61 D(34,16,17,2) 4.6648 estimate D2E/DX2 ! ! D62 D(34,16,17,18) -179.1509 estimate D2E/DX2 ! ! D63 D(2,17,18,19) -178.8411 estimate D2E/DX2 ! ! D64 D(2,17,18,35) 5.3457 estimate D2E/DX2 ! ! D65 D(16,17,18,19) 5.0167 estimate D2E/DX2 ! ! D66 D(16,17,18,35) -170.7965 estimate D2E/DX2 ! ! D67 D(17,18,19,20) -2.2152 estimate D2E/DX2 ! ! D68 D(35,18,19,20) 173.401 estimate D2E/DX2 ! ! D69 D(18,19,20,3) 174.8982 estimate D2E/DX2 ! ! D70 D(18,19,20,15) -2.2528 estimate D2E/DX2 ! ! D71 D(14,21,22,1) 3.7081 estimate D2E/DX2 ! ! D72 D(14,21,22,9) -178.948 estimate D2E/DX2 ! ! D73 D(36,21,22,1) -176.8493 estimate D2E/DX2 ! ! D74 D(36,21,22,9) 0.4947 estimate D2E/DX2 ! ! D75 D(1,23,24,9) 0.5758 estimate D2E/DX2 ! ! D76 D(1,23,24,25) 179.9629 estimate D2E/DX2 ! ! D77 D(37,23,24,9) -178.9749 estimate D2E/DX2 ! ! D78 D(37,23,24,25) 0.4122 estimate D2E/DX2 ! ! D79 D(9,24,25,26) -176.3871 estimate D2E/DX2 ! ! D80 D(9,24,25,30) 3.5873 estimate D2E/DX2 ! ! D81 D(23,24,25,26) 4.2544 estimate D2E/DX2 ! ! D82 D(23,24,25,30) -175.7713 estimate D2E/DX2 ! ! D83 D(24,25,26,27) -179.8486 estimate D2E/DX2 ! ! D84 D(24,25,26,38) 0.5141 estimate D2E/DX2 ! ! D85 D(30,25,26,27) 0.1769 estimate D2E/DX2 ! ! D86 D(30,25,26,38) -179.4604 estimate D2E/DX2 ! ! D87 D(24,25,30,29) 179.8574 estimate D2E/DX2 ! ! D88 D(24,25,30,41) -0.1115 estimate D2E/DX2 ! ! D89 D(26,25,30,29) -0.1674 estimate D2E/DX2 ! ! D90 D(26,25,30,41) 179.8636 estimate D2E/DX2 ! ! D91 D(25,26,27,28) -0.061 estimate D2E/DX2 ! ! D92 D(25,26,27,39) -179.9358 estimate D2E/DX2 ! ! D93 D(38,26,27,28) 179.5829 estimate D2E/DX2 ! ! D94 D(38,26,27,39) -0.2918 estimate D2E/DX2 ! ! D95 D(26,27,28,29) -0.0668 estimate D2E/DX2 ! ! D96 D(26,27,28,31) 179.9996 estimate D2E/DX2 ! ! D97 D(39,27,28,29) 179.8088 estimate D2E/DX2 ! ! D98 D(39,27,28,31) -0.1248 estimate D2E/DX2 ! ! D99 D(27,28,29,30) 0.076 estimate D2E/DX2 ! ! D100 D(27,28,29,40) -179.9546 estimate D2E/DX2 ! ! D101 D(31,28,29,30) -179.9905 estimate D2E/DX2 ! ! D102 D(31,28,29,40) -0.0211 estimate D2E/DX2 ! ! D103 D(28,29,30,25) 0.0425 estimate D2E/DX2 ! ! D104 D(28,29,30,41) -179.989 estimate D2E/DX2 ! ! D105 D(40,29,30,25) -179.9267 estimate D2E/DX2 ! ! D106 D(40,29,30,41) 0.0418 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=5.00D-06 GrdErr=5.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 236 maximum allowed number of steps= 258. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182707 5.320613 7.731371 2 9 0 -0.321450 7.434127 1.370515 3 9 0 2.909675 10.195835 4.811267 4 8 0 2.678337 5.927714 5.021489 5 1 0 1.721328 5.757411 5.010029 6 7 0 5.218187 6.064862 1.624069 7 7 0 4.967447 8.139375 2.520211 8 7 0 4.758226 7.177579 3.464735 9 7 0 1.867341 7.704435 8.764889 10 7 0 -0.072527 9.183188 15.992047 11 6 0 5.237662 7.417978 1.444424 12 6 0 4.909713 5.952874 2.902724 13 6 0 4.396724 7.538848 4.817949 14 6 0 2.883940 7.333250 5.125879 15 6 0 1.992296 8.120138 4.089663 16 6 0 1.194830 7.420954 3.173208 17 6 0 0.446368 8.126508 2.236646 18 6 0 0.413290 9.528041 2.227168 19 6 0 1.236889 10.174443 3.117290 20 6 0 2.028559 9.516687 4.013971 21 6 0 2.529661 7.840550 6.473314 22 6 0 2.188079 7.112518 7.604814 23 6 0 1.745489 5.477474 9.377646 24 6 0 1.629197 6.817684 9.755088 25 6 0 1.266507 7.303576 11.101140 26 6 0 1.082319 6.424739 12.181773 27 6 0 0.738179 6.903458 13.439154 28 6 0 0.571128 8.283579 13.642838 29 6 0 0.755829 9.170643 12.568760 30 6 0 1.099680 8.682662 11.315015 31 6 0 0.215982 8.781089 14.939157 32 1 0 5.463951 7.883420 0.494689 33 1 0 4.783012 5.035117 3.458690 34 1 0 1.192990 6.339046 3.122791 35 1 0 -0.296669 10.040679 1.580807 36 1 0 2.524014 8.916360 6.606010 37 1 0 1.588079 4.599019 9.987709 38 1 0 1.212581 5.355183 12.050281 39 1 0 0.599016 6.217363 14.268059 40 1 0 0.627740 10.236706 12.725369 41 1 0 1.243626 9.362086 10.482851 42 1 0 4.660460 8.585848 4.954208 43 1 0 4.964608 6.922340 5.521290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.155294 0.000000 3 F 5.729160 5.468635 0.000000 4 O 2.820936 4.959598 4.279552 0.000000 5 H 2.794524 4.497820 4.599052 0.972111 0.000000 6 N 6.860553 5.711983 5.705471 4.244068 4.877220 7 N 6.546479 5.458169 3.703025 4.048192 4.733945 8 N 5.318440 5.500426 3.786840 2.882982 3.691553 9 N 2.617293 7.716258 4.787970 4.222262 4.232162 10 N 9.393846 14.727877 11.615887 11.769389 11.642963 11 C 7.297766 5.559627 4.946882 4.643967 5.275948 12 C 5.581411 5.648614 5.064129 3.077148 3.826845 13 C 4.279073 5.844393 3.044822 2.364326 3.219962 14 C 3.366159 4.938366 2.879937 1.424325 1.961723 15 C 4.597351 3.635629 2.381347 2.479047 2.550093 16 C 5.115094 2.355627 3.650191 2.801196 2.533473 17 C 6.409362 1.348747 4.120518 4.191865 3.863910 18 C 7.150492 2.378691 3.654512 5.089305 4.865483 19 C 6.763430 3.604022 2.380804 4.872212 4.829836 20 C 5.608018 4.104566 1.368681 3.783917 3.901112 21 C 2.837810 5.859400 2.907607 2.406001 2.670969 22 C 1.796377 6.728124 4.222730 2.884039 2.964301 23 C 1.710551 8.497934 6.668589 4.477614 4.376646 24 C 2.577407 8.630532 6.123144 4.929473 4.862947 25 C 4.015832 9.860209 7.115312 6.391277 6.300724 26 C 4.715509 10.948641 8.478488 7.352821 7.231015 27 C 6.096790 12.126684 9.486600 8.693295 8.563303 28 C 6.806012 12.334025 9.333926 9.182488 9.068069 29 C 6.345002 11.383177 8.115958 8.436464 8.349656 30 C 5.031782 10.122822 6.918418 7.049139 6.978280 31 C 8.233777 13.645922 10.575048 10.609669 10.487911 32 H 8.348899 5.868543 5.523082 5.663599 6.238224 33 H 5.009880 6.014254 5.654367 2.769247 3.507459 34 H 4.822422 2.561875 4.546733 2.445507 2.044287 35 H 8.139764 2.615139 4.554183 6.132327 5.846218 36 H 3.783163 6.140365 2.237609 3.386226 3.629107 37 H 2.442405 9.270392 7.737346 5.255229 5.112429 38 H 4.426660 10.987842 8.872168 7.202788 7.070061 39 H 6.785317 12.987471 10.516573 9.481905 9.337144 40 H 7.178155 11.734058 8.236620 9.062126 8.988130 41 H 4.978556 9.444636 5.969734 6.609068 6.570667 42 H 4.951127 6.244097 2.382801 3.316476 4.079420 43 H 3.897302 6.740420 3.929714 2.542856 3.483865 6 7 8 9 10 6 N 0.000000 7 N 2.273663 0.000000 8 N 2.199490 1.364167 0.000000 9 N 8.056530 6.985401 6.060233 0.000000 10 N 15.625441 14.421555 13.575426 7.627687 0.000000 11 C 1.365128 1.323158 2.090289 8.064138 15.586770 12 C 1.320097 2.220459 1.355989 6.832933 14.373170 13 C 3.612244 2.442531 1.446509 4.690792 12.146544 14 C 4.395474 3.432251 2.509299 3.796531 11.412124 15 C 4.550790 3.363789 2.988197 4.695334 12.126843 16 C 4.519537 3.895532 3.583575 5.639107 13.001319 17 C 5.234108 4.529981 4.582662 6.694421 13.805683 18 C 5.953518 4.770180 5.092614 6.941297 13.777766 19 C 5.913468 4.291278 4.636995 6.196272 12.979080 20 C 5.272614 3.572866 3.636505 5.087383 12.165529 21 C 5.822063 4.653936 3.802312 2.389249 9.958933 22 C 6.785901 5.884939 4.873412 1.341273 8.929932 23 C 8.516021 8.030638 6.850508 2.312936 7.796653 24 C 8.919701 8.076771 7.034834 1.350383 6.884122 25 C 10.342391 9.382316 8.397777 2.445354 5.408043 26 C 11.344604 10.553671 9.490301 3.732155 4.843645 27 C 12.663726 11.774443 10.757553 4.874969 3.517339 28 C 13.075499 11.960821 11.061139 5.080351 2.596608 29 C 12.220670 10.944157 10.142719 4.225477 3.522105 30 C 10.850318 9.623064 8.790741 2.837142 4.847600 31 C 14.480729 13.312342 12.444500 6.481339 1.163400 32 H 2.154774 2.101135 3.133278 9.020191 16.507880 33 H 2.148392 3.248258 2.142614 6.616808 14.066549 34 H 4.303900 4.225022 3.678447 5.843997 13.240409 35 H 6.798723 5.675240 6.107249 7.858245 14.438468 36 H 6.341084 4.823673 4.228791 2.561394 9.742223 37 H 9.234547 8.928481 7.697272 3.349162 7.734617 38 H 11.191712 10.614753 9.465956 4.091637 5.642929 39 H 13.462187 12.680270 11.616060 5.839941 3.495600 40 H 12.716735 11.286147 10.591436 4.861523 3.503064 41 H 10.254113 8.874993 8.147296 2.467432 5.667054 42 H 4.213817 2.493576 2.052148 4.806214 12.024636 43 H 3.998488 3.238465 2.082585 4.552545 11.837268 11 12 13 14 15 11 C 0.000000 12 C 2.093017 0.000000 13 C 3.478859 2.539007 0.000000 14 C 4.370389 3.309322 1.557436 0.000000 15 C 4.245317 3.823242 2.578677 1.577329 0.000000 16 C 4.396953 4.003595 3.601555 2.583352 1.401678 17 C 4.907762 5.008971 4.755395 3.862471 2.413215 18 C 5.323497 5.784117 5.151386 4.395878 2.818570 19 C 5.138362 5.599761 4.452321 3.849621 2.395061 20 C 4.615787 4.715579 3.188484 2.595267 1.399069 21 C 5.727266 4.687972 2.513400 1.482716 2.459415 22 C 6.880673 5.555332 3.581408 2.584195 3.661955 23 C 8.882389 7.222391 5.662963 4.776766 5.916701 24 C 9.080116 7.646213 5.705666 4.823874 5.824540 25 C 10.441998 9.072561 7.023681 6.190373 7.096080 26 C 11.556127 10.048500 8.151836 7.338724 8.317733 27 C 12.821218 11.371968 9.386898 8.596485 9.511367 28 C 13.089198 11.815479 9.647200 8.876419 9.659689 29 C 12.120623 11.001865 8.717450 7.956214 8.632931 30 C 10.777332 9.629888 7.375003 6.581026 7.301980 31 C 14.463166 13.225189 11.020917 10.272033 11.013794 32 H 1.081591 3.135733 4.466350 5.329828 5.003225 33 H 3.153094 1.080476 2.874973 3.415759 4.207562 34 H 4.510031 3.743206 3.817983 2.803590 2.178536 35 H 6.125845 6.750113 6.226250 5.478502 3.901563 36 H 6.020881 5.309250 2.932873 2.196946 2.692340 37 H 9.708435 7.941233 6.577043 5.726488 6.881033 38 H 11.529987 9.884524 8.198401 7.392803 8.463118 39 H 13.689563 12.158244 10.270029 9.489233 10.448039 40 H 12.508250 11.539968 9.165750 8.442319 8.995404 41 H 10.071000 9.084121 6.734786 5.958519 6.555593 42 H 3.743750 3.347128 1.088270 2.180481 2.843136 43 H 4.115951 2.792806 1.094195 2.157400 3.509831 16 17 18 19 20 16 C 0.000000 17 C 1.391097 0.000000 18 C 2.438363 1.401955 0.000000 19 C 2.754378 2.365268 1.374215 0.000000 20 C 2.407090 2.755868 2.408711 1.365072 0.000000 21 C 3.584485 4.729824 5.035515 4.287332 3.018096 22 C 4.552011 5.734018 6.156598 5.515253 4.324307 23 C 6.524982 7.726511 8.325334 7.842974 6.720445 24 C 6.623727 7.722634 8.092839 7.448631 6.356456 25 C 7.929125 8.940308 9.188232 8.484375 7.463682 26 C 9.064179 10.109698 10.448552 9.810659 8.784560 27 C 10.289119 11.272852 11.519662 10.839231 9.865502 28 C 10.523606 11.407956 11.484386 10.714745 9.816300 29 C 9.567159 10.389349 10.353434 9.516791 8.655865 30 C 8.239538 9.118822 9.152855 8.333483 7.407001 31 C 11.884682 12.721452 12.735444 11.947394 11.098929 32 H 5.061001 5.316921 5.587078 5.476758 5.182164 33 H 4.318422 5.464117 6.387291 6.253336 5.289595 34 H 1.083084 2.130192 3.402905 3.835652 3.404377 35 H 3.409292 2.155523 1.088403 2.174965 3.406103 36 H 3.973298 4.902226 4.899343 3.925638 2.706388 37 H 7.386162 8.592186 9.268300 8.855018 7.750034 38 H 9.114283 10.226180 10.702577 10.150083 9.086595 39 H 11.175838 12.182899 12.489121 11.849262 10.866253 40 H 9.974659 10.700427 10.524278 9.627571 8.852637 41 H 7.563151 8.376286 8.298994 7.410227 6.518162 42 H 4.066882 5.035346 5.134484 4.197468 2.945744 43 H 4.469153 5.714315 6.193175 5.500116 4.197979 21 22 23 24 25 21 C 0.000000 22 C 1.388165 0.000000 23 C 3.825467 2.451976 0.000000 24 C 3.553467 2.241195 1.397193 0.000000 25 C 4.827077 3.620786 2.556268 1.476310 0.000000 26 C 6.056882 4.758603 3.033189 2.518389 1.405008 27 C 7.253308 6.015433 4.420854 3.791255 2.430131 28 C 7.445415 6.359532 5.238818 4.287535 2.811439 29 C 6.486146 5.561293 4.980174 3.770403 2.429123 30 C 5.118209 4.173195 3.800487 2.488354 1.405508 31 C 8.826563 7.775981 6.647080 5.720726 4.244646 32 H 6.660019 7.866353 9.925848 10.079490 11.421539 33 H 4.694252 5.314096 6.667553 7.264208 8.713137 34 H 3.907327 4.655856 6.338042 6.663838 8.036776 35 H 6.063442 7.144002 9.261962 8.995306 10.028559 36 H 1.083978 2.089093 4.484864 3.888680 4.938481 37 H 4.872892 3.515091 1.081036 2.231205 2.942408 38 H 6.246144 4.878729 2.727989 2.753251 2.167951 39 H 8.192690 6.908347 5.077202 4.667822 3.413910 40 H 6.960392 6.198007 5.925108 4.638448 3.413121 41 H 4.477203 3.773015 4.069835 2.674376 2.149481 42 H 2.720929 3.912682 6.142137 5.946714 7.137781 43 H 2.770997 3.476543 5.227030 5.390822 6.704925 26 27 28 29 30 26 C 0.000000 27 C 1.388744 0.000000 28 C 2.418949 1.405036 0.000000 29 C 2.792193 2.428585 1.405219 0.000000 30 C 2.418633 2.794319 2.420205 1.388609 0.000000 31 C 3.729087 2.459308 1.433209 2.462107 3.731624 32 H 12.566399 13.814935 14.034731 13.023308 11.694661 33 H 9.576970 10.929823 11.489532 10.784904 9.412405 34 H 9.060063 10.341797 10.716310 9.870936 8.521372 35 H 11.285261 12.309893 12.220191 11.072481 9.927175 36 H 6.275013 7.343898 7.330152 6.224590 4.925248 37 H 2.898787 4.236182 5.288680 5.315469 4.321622 38 H 1.085453 2.133350 3.394584 3.877522 3.409616 39 H 2.151552 1.084978 2.158918 3.410875 3.879282 40 H 3.877271 3.410605 2.158624 1.085091 2.151018 41 H 3.397111 3.878151 3.406017 2.150724 1.083898 42 H 8.349322 9.497844 9.607616 8.577268 7.290294 43 H 7.725400 8.975279 9.333551 8.510906 7.183568 31 32 33 34 35 31 C 0.000000 32 H 15.394468 0.000000 33 H 12.910894 4.166751 0.000000 34 H 12.105562 5.247201 3.834230 0.000000 35 H 13.427393 6.246452 7.374636 4.277720 0.000000 36 H 8.647927 6.859915 5.483862 4.532878 5.871372 37 H 6.624892 10.766945 7.281886 7.093017 10.190188 38 H 4.590822 12.569719 9.309450 8.981562 11.568993 39 H 2.677644 14.702009 11.651008 11.161748 13.281053 40 H 2.681273 13.361004 11.410265 10.378861 11.184553 41 H 4.610019 10.943536 8.977124 7.956872 9.059767 42 H 10.931181 4.585446 3.854774 4.519464 6.170048 43 H 10.709837 5.141958 2.801590 4.507564 7.275471 36 37 38 39 40 36 H 0.000000 37 H 5.563389 0.000000 38 H 6.636409 2.228674 0.000000 39 H 8.348485 4.681739 2.457307 0.000000 40 H 6.541080 6.340390 4.962565 4.305326 0.000000 41 H 4.107062 4.801106 4.302682 4.963124 2.484585 42 H 2.720678 7.118319 8.525217 10.433258 8.909495 43 H 3.333052 6.061985 7.691646 9.801089 9.038374 41 42 43 41 H 0.000000 42 H 6.545471 0.000000 43 H 6.664470 1.783633 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3111362 0.0576752 0.0545441 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2786.7581134270 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37956747. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3312. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 945 575. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1329. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2881 1386. EnCoef did 5 forward-backward iterations Restarting incremental Fock formation. Error on total polarization charges = 0.01043 SCF Done: E(RB3LYP) = -1754.75060095 A.U. after 21 cycles NFock= 21 Conv=0.50D-08 -V/T= 2.0077 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.95064 -24.70962 -24.70951 -19.19033 -14.43038 Alpha occ. eigenvalues -- -14.36801 -14.36576 -14.34859 -14.33358 -10.30018 Alpha occ. eigenvalues -- -10.28678 -10.27708 -10.27009 -10.26575 -10.26117 Alpha occ. eigenvalues -- -10.25935 -10.25254 -10.25017 -10.24591 -10.24466 Alpha occ. eigenvalues -- -10.23949 -10.23249 -10.22796 -10.22254 -10.22176 Alpha occ. eigenvalues -- -10.21797 -10.21334 -10.20494 -10.19973 -10.17721 Alpha occ. eigenvalues -- -8.01042 -5.97409 -5.97045 -5.96820 -1.22161 Alpha occ. eigenvalues -- -1.21594 -1.08451 -1.06689 -0.99528 -0.91970 Alpha occ. eigenvalues -- -0.91366 -0.88629 -0.87139 -0.85185 -0.83461 Alpha occ. eigenvalues -- -0.83132 -0.80662 -0.77424 -0.77285 -0.75014 Alpha occ. eigenvalues -- -0.74280 -0.72049 -0.67226 -0.66081 -0.63500 Alpha occ. eigenvalues -- -0.63387 -0.61910 -0.61191 -0.60331 -0.59502 Alpha occ. eigenvalues -- -0.57734 -0.56791 -0.55101 -0.54469 -0.53699 Alpha occ. eigenvalues -- -0.52723 -0.51656 -0.50456 -0.49931 -0.49263 Alpha occ. eigenvalues -- -0.47854 -0.47238 -0.46621 -0.46084 -0.45887 Alpha occ. eigenvalues -- -0.44867 -0.44621 -0.44373 -0.43655 -0.43471 Alpha occ. eigenvalues -- -0.42994 -0.42725 -0.41886 -0.41658 -0.41009 Alpha occ. eigenvalues -- -0.40894 -0.38909 -0.38718 -0.37729 -0.37453 Alpha occ. eigenvalues -- -0.37217 -0.36560 -0.36262 -0.35020 -0.34267 Alpha occ. eigenvalues -- -0.33754 -0.32284 -0.31906 -0.31345 -0.30588 Alpha occ. eigenvalues -- -0.29671 -0.28819 -0.27804 -0.27287 -0.26118 Alpha occ. eigenvalues -- -0.25622 -0.23776 -0.18734 Alpha virt. eigenvalues -- -0.15530 -0.07534 -0.02751 -0.01945 -0.00470 Alpha virt. eigenvalues -- 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F 0.000000 0.000000 0.000000 -0.000015 -0.000009 0.018697 4 O 0.000000 0.000000 0.004658 0.008870 -0.000000 0.002894 5 H 0.000000 0.000000 -0.000164 0.000747 -0.000000 -0.000031 6 N 0.000000 -0.042484 -0.031979 0.000005 0.000000 -0.000000 7 N 0.000000 -0.048833 0.003663 -0.000040 -0.000000 -0.000006 8 N 0.000000 0.005583 -0.042027 0.000128 -0.000000 0.000018 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000453 10 N 0.897898 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.398404 0.005173 -0.000006 0.000000 -0.000000 12 C 0.000000 0.005925 0.386348 0.000643 -0.000000 -0.000005 13 C 0.000000 -0.000146 0.001541 -0.000650 0.000000 -0.001096 14 C 0.000000 0.000002 -0.000196 -0.010464 0.000011 -0.026980 15 C -0.000000 0.000003 0.000099 -0.045494 0.000508 -0.009203 16 C 0.000000 0.000004 0.000043 0.352995 0.005747 -0.000236 17 C 0.000000 0.000001 0.000000 -0.020610 -0.043284 0.000009 18 C -0.000000 0.000000 0.000000 0.006688 0.358854 -0.000014 19 C -0.000000 0.000000 0.000000 -0.000059 -0.033819 0.000152 20 C 0.000000 -0.000000 -0.000004 0.004107 0.003061 0.000637 21 C -0.000000 -0.000000 0.000033 0.000568 0.000002 0.342843 22 C 0.000000 -0.000000 0.000000 -0.000005 -0.000000 -0.027849 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000036 24 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000450 25 C 0.001120 0.000000 0.000000 -0.000000 0.000000 -0.000010 26 C 0.005168 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.041513 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.218675 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041589 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004714 -0.000000 -0.000000 0.000000 -0.000000 -0.000009 31 C 4.708306 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.549715 -0.000141 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000141 0.512809 0.000068 0.000000 -0.000001 34 H -0.000000 0.000000 0.000068 0.581548 -0.000150 -0.000028 35 H 0.000000 0.000000 0.000000 -0.000150 0.595430 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000028 0.000000 0.519744 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000218 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.006447 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.006627 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000194 -0.000000 -0.000000 0.000000 -0.000000 0.000093 42 H 0.000000 -0.000021 -0.000098 -0.000001 -0.000000 0.000669 43 H -0.000000 0.000006 0.001231 -0.000009 -0.000000 0.000073 37 38 39 40 41 42 1 S -0.027278 0.000011 -0.000000 -0.000000 0.000110 -0.000022 2 F 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 0.000000 0.013096 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002983 5 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000215 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000185 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004610 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.028218 9 N 0.004340 -0.000006 0.000001 -0.000003 0.017579 0.000004 10 N 0.000000 -0.000001 0.000563 0.000540 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000018 12 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.004190 13 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.364260 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.027895 15 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.006966 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000048 17 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000011 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000009 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000087 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001746 21 C -0.000086 0.000000 0.000000 -0.000000 -0.000045 -0.000683 22 C 0.002134 -0.000002 -0.000000 0.000000 -0.000335 0.000065 23 C 0.355565 0.004955 0.000006 0.000001 0.000577 0.000000 24 C -0.005927 -0.012108 -0.000179 -0.000175 -0.013027 -0.000000 25 C -0.005982 -0.035428 0.002940 0.003163 -0.040887 -0.000000 26 C 0.002612 0.367266 -0.029484 0.000557 0.005040 0.000000 27 C 0.000096 -0.032845 0.374314 0.004424 0.000478 -0.000000 28 C 0.000000 0.003604 -0.041025 -0.041955 0.003781 0.000000 29 C 0.000003 0.000553 0.004331 0.374968 -0.036187 0.000000 30 C -0.000220 0.004994 0.000623 -0.029959 0.371833 0.000000 31 C 0.000000 -0.000218 -0.006447 -0.006627 -0.000194 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000021 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000098 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000001 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000093 0.000669 37 H 0.477571 0.002266 -0.000002 0.000000 -0.000010 0.000000 38 H 0.002266 0.574782 -0.004988 0.000015 -0.000142 0.000000 39 H -0.000002 -0.004988 0.561231 -0.000145 0.000015 0.000000 40 H 0.000000 0.000015 -0.000145 0.563397 -0.004931 0.000000 41 H -0.000010 -0.000142 0.000015 -0.004931 0.562354 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.529765 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.020147 43 1 S 0.001103 2 F -0.000000 3 F 0.000126 4 O -0.001458 5 H -0.000274 6 N 0.000106 7 N 0.002621 8 N -0.035746 9 N -0.000028 10 N 0.000000 11 C -0.000222 12 C -0.001006 13 C 0.378751 14 C -0.037942 15 C 0.005559 16 C 0.000007 17 C -0.000000 18 C 0.000000 19 C -0.000000 20 C 0.000021 21 C -0.002545 22 C 0.001245 23 C -0.000003 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C 0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C -0.000000 32 H 0.000006 33 H 0.001231 34 H -0.000009 35 H -0.000000 36 H 0.000073 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.020147 43 H 0.542177 Mulliken charges: 1 1 S 0.366918 2 F -0.301934 3 F -0.311149 4 O -0.567098 5 H 0.343705 6 N -0.499828 7 N -0.294696 8 N -0.270154 9 N -0.494488 10 N -0.526598 11 C 0.211125 12 C 0.292754 13 C -0.026378 14 C 0.185139 15 C 0.021171 16 C -0.200940 17 C 0.341762 18 C -0.182420 19 C -0.188219 20 C 0.290694 21 C -0.066128 22 C 0.090747 23 C -0.303915 24 C 0.291759 25 C 0.096028 26 C -0.129926 27 C -0.090677 28 C 0.099477 29 C -0.085562 30 C -0.112884 31 C 0.260707 32 H 0.131982 33 H 0.158906 34 H 0.122127 35 H 0.113748 36 H 0.173865 37 H 0.194919 38 H 0.127290 39 H 0.138245 40 H 0.136729 41 H 0.133899 42 H 0.162943 43 H 0.166356 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.366918 2 F -0.301934 3 F -0.311149 4 O -0.223393 6 N -0.499828 7 N -0.294696 8 N -0.270154 9 N -0.494488 10 N -0.526598 11 C 0.343107 12 C 0.451660 13 C 0.302921 14 C 0.185139 15 C 0.021171 16 C -0.078813 17 C 0.341762 18 C -0.068672 19 C -0.188219 20 C 0.290694 21 C 0.107736 22 C 0.090747 23 C -0.108996 24 C 0.291759 25 C 0.096028 26 C -0.002636 27 C 0.047568 28 C 0.099477 29 C 0.051168 30 C 0.021015 31 C 0.260707 Electronic spatial extent (au): = 102100.2783 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1938 Y= -9.3016 Z= 6.2140 Tot= 11.1880 Quadrupole moment (field-independent basis, Debye-Ang): XX= -183.8344 YY= -315.9607 ZZ= -185.4533 XY= -9.3564 XZ= 37.8193 YZ= -38.2518 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 44.5817 YY= -87.5446 ZZ= 42.9628 XY= -9.3564 XZ= 37.8193 YZ= -38.2518 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1160.2818 YYY= -5663.8389 ZZZ= -5240.4417 XYY= -538.8264 XXY= -1402.3840 XXZ= -1154.0378 XZZ= 63.7578 YZZ= -2354.6347 YYZ= -2067.2603 XYZ= 194.3661 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7897.1758 YYYY= -81193.8021 ZZZZ= -112268.8245 XXXY= -8378.7870 XXXZ= -5450.1502 YYYX= -10322.4518 YYYZ= -38318.5930 ZZZX= -955.2436 ZZZY= -52663.0174 XXYY= -12432.7977 XXZZ= -12460.6284 YYZZ= -36294.4082 XXYZ= -9020.0948 YYXZ= -956.8557 ZZXY= 19.8658 N-N= 2.786758113427D+03 E-N=-9.679317843785D+03 KE= 1.741325475103D+03 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001495994 0.001802633 0.004950074 2 9 -0.002015669 -0.003016493 -0.003215390 3 9 0.003227882 0.002928038 0.002973107 4 8 -0.002443560 0.002053906 -0.000087030 5 1 0.002657847 -0.000848174 -0.000150447 6 7 0.000434323 0.001513008 -0.002493885 7 7 -0.000048503 -0.001931344 -0.000232050 8 7 -0.000306679 -0.002280751 -0.001898432 9 7 -0.000582508 0.000129957 0.002602792 10 7 -0.000301650 0.000471121 0.001098214 11 6 0.000949438 0.001445404 -0.003311368 12 6 -0.001563260 0.000703505 0.005782695 13 6 0.000769933 0.000658678 0.004272817 14 6 -0.002052026 -0.004730026 -0.001706956 15 6 0.002790472 0.000691529 0.002796708 16 6 0.000539299 -0.001406353 -0.001656846 17 6 0.001124902 0.003718137 0.003500945 18 6 -0.000854431 -0.006759426 0.000304248 19 6 0.003136090 0.014515686 0.002549143 20 6 -0.007211724 -0.009348265 -0.007341963 21 6 0.000140241 0.000013901 0.002172970 22 6 0.000539531 -0.003255188 -0.002108166 23 6 0.002032762 -0.003790041 -0.006326810 24 6 -0.000019978 0.006057995 -0.000807366 25 6 -0.000308484 0.000303741 0.000761627 26 6 0.000323281 -0.002045219 -0.000424877 27 6 -0.000293061 -0.000817461 0.001558648 28 6 0.000349396 -0.000744642 -0.001169693 29 6 -0.000196128 0.002315963 0.000015555 30 6 0.000012657 0.000423822 -0.000144617 31 6 0.000474629 -0.000619540 -0.001797052 32 1 0.000057253 0.000044722 -0.000012662 33 1 0.000124124 0.000659190 0.000253805 34 1 -0.000372917 0.000283150 0.000939084 35 1 0.000152607 0.000013544 -0.000572581 36 1 0.000323501 0.000053908 -0.000008868 37 1 0.000257670 -0.000005658 -0.000456046 38 1 -0.000254851 0.000820071 0.000467934 39 1 0.000202377 -0.000092464 -0.000827591 40 1 0.000178385 -0.000406429 -0.000544124 41 1 -0.000269679 0.000254286 0.000856667 42 1 0.000119299 -0.000630556 0.000333144 43 1 -0.000326793 0.000852136 -0.000895359 ------------------------------------------------------------------- Cartesian Forces: Max 0.014515686 RMS 0.002622501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008833219 RMS 0.001382083 Search for a local minimum. Step number 1 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00995 0.01077 0.01079 Eigenvalues --- 0.01329 0.01370 0.01399 0.01485 0.01608 Eigenvalues --- 0.01649 0.01649 0.01731 0.01760 0.01871 Eigenvalues --- 0.01963 0.02020 0.02021 0.02086 0.02093 Eigenvalues --- 0.02096 0.02123 0.02129 0.02130 0.02143 Eigenvalues --- 0.02153 0.02163 0.02166 0.02166 0.02222 Eigenvalues --- 0.02245 0.02253 0.02272 0.02386 0.02420 Eigenvalues --- 0.02449 0.02485 0.04218 0.05486 0.05696 Eigenvalues --- 0.06848 0.07529 0.09511 0.12886 0.15955 Eigenvalues --- 0.15967 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16966 0.17689 0.22000 0.22000 0.22077 Eigenvalues --- 0.22965 0.23134 0.23326 0.23484 0.23648 Eigenvalues --- 0.23969 0.24000 0.24943 0.24955 0.24982 Eigenvalues --- 0.24982 0.24988 0.24990 0.24995 0.24999 Eigenvalues --- 0.25000 0.25000 0.25452 0.26253 0.27029 Eigenvalues --- 0.33859 0.34260 0.34332 0.34996 0.34998 Eigenvalues --- 0.35013 0.35343 0.35386 0.35400 0.35518 Eigenvalues --- 0.35527 0.35624 0.35803 0.35869 0.35937 Eigenvalues --- 0.38706 0.40532 0.41152 0.41816 0.41862 Eigenvalues --- 0.42115 0.43504 0.44067 0.44758 0.44783 Eigenvalues --- 0.45528 0.45795 0.46082 0.46310 0.47550 Eigenvalues --- 0.47640 0.49157 0.49960 0.51076 0.51231 Eigenvalues --- 0.52478 0.52948 0.52998 0.55029 0.55289 Eigenvalues --- 0.57563 0.61161 1.25595 RFO step: Lambda=-1.60552728D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03561238 RMS(Int)= 0.00058324 Iteration 2 RMS(Cart)= 0.00090786 RMS(Int)= 0.00002112 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00002112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.39466 -0.00192 0.00000 -0.00724 -0.00724 3.38742 R2 3.23247 -0.00571 0.00000 -0.01653 -0.01654 3.21593 R3 2.54876 0.00476 0.00000 0.00858 0.00858 2.55735 R4 2.58643 0.00526 0.00000 0.01024 0.01024 2.59668 R5 1.83702 -0.00247 0.00000 -0.00464 -0.00464 1.83238 R6 2.69158 -0.00120 0.00000 -0.00287 -0.00287 2.68872 R7 2.57972 0.00002 0.00000 0.00045 0.00045 2.58017 R8 2.49462 0.00444 0.00000 0.00729 0.00729 2.50191 R9 2.57790 0.00116 0.00000 0.00185 0.00185 2.57975 R10 2.50041 0.00046 0.00000 0.00082 0.00083 2.50123 R11 2.56245 -0.00320 0.00000 -0.00621 -0.00621 2.55623 R12 2.73351 0.00166 0.00000 0.00428 0.00428 2.73778 R13 2.53464 0.00130 0.00000 0.00233 0.00234 2.53698 R14 2.55185 -0.00308 0.00000 -0.00553 -0.00553 2.54633 R15 2.19851 0.00123 0.00000 0.00098 0.00098 2.19949 R16 2.04391 0.00004 0.00000 0.00012 0.00012 2.04403 R17 2.04180 -0.00044 0.00000 -0.00123 -0.00123 2.04058 R18 2.94313 -0.00002 0.00000 -0.00006 -0.00006 2.94306 R19 2.05653 -0.00054 0.00000 -0.00153 -0.00153 2.05501 R20 2.06773 -0.00122 0.00000 -0.00355 -0.00355 2.06418 R21 2.98072 0.00033 0.00000 0.00130 0.00130 2.98202 R22 2.80193 -0.00008 0.00000 -0.00024 -0.00024 2.80169 R23 2.64879 -0.00080 0.00000 -0.00202 -0.00205 2.64673 R24 2.64386 0.00092 0.00000 0.00212 0.00212 2.64597 R25 2.62879 -0.00050 0.00000 -0.00143 -0.00145 2.62734 R26 2.04673 -0.00033 0.00000 -0.00091 -0.00091 2.04582 R27 2.64931 0.00050 0.00000 0.00099 0.00099 2.65030 R28 2.59689 0.00548 0.00000 0.01113 0.01116 2.60806 R29 2.05678 0.00025 0.00000 0.00070 0.00070 2.05749 R30 2.57961 0.00202 0.00000 0.00421 0.00424 2.58385 R31 2.62325 -0.00246 0.00000 -0.00514 -0.00514 2.61811 R32 2.04842 0.00005 0.00000 0.00014 0.00014 2.04856 R33 2.64031 0.00411 0.00000 0.00888 0.00887 2.64919 R34 2.04286 -0.00029 0.00000 -0.00081 -0.00081 2.04206 R35 2.78982 -0.00016 0.00000 -0.00045 -0.00045 2.78937 R36 2.65508 0.00045 0.00000 0.00100 0.00100 2.65608 R37 2.65602 0.00084 0.00000 0.00184 0.00184 2.65786 R38 2.62435 -0.00055 0.00000 -0.00114 -0.00114 2.62321 R39 2.05121 -0.00090 0.00000 -0.00252 -0.00252 2.04869 R40 2.65513 0.00056 0.00000 0.00126 0.00126 2.65640 R41 2.05031 -0.00060 0.00000 -0.00169 -0.00169 2.04862 R42 2.65548 0.00055 0.00000 0.00122 0.00122 2.65669 R43 2.70837 -0.00073 0.00000 -0.00178 -0.00178 2.70659 R44 2.62409 -0.00102 0.00000 -0.00215 -0.00215 2.62194 R45 2.05053 -0.00050 0.00000 -0.00140 -0.00140 2.04912 R46 2.04827 -0.00053 0.00000 -0.00150 -0.00150 2.04677 A1 1.54789 -0.00021 0.00000 -0.00133 -0.00136 1.54653 A2 1.89215 0.00241 0.00000 0.01489 0.01489 1.90704 A3 1.78737 0.00100 0.00000 0.00594 0.00594 1.79331 A4 1.78223 0.00214 0.00000 0.00795 0.00795 1.79019 A5 1.90994 -0.00017 0.00000 -0.00165 -0.00165 1.90829 A6 2.10594 0.00150 0.00000 0.00647 0.00647 2.11241 A7 2.26689 -0.00133 0.00000 -0.00478 -0.00478 2.26211 A8 1.96773 -0.00160 0.00000 -0.00603 -0.00603 1.96169 A9 2.01585 -0.00246 0.00000 -0.00998 -0.00998 2.00587 A10 2.14728 0.00126 0.00000 0.00516 0.00516 2.15245 A11 2.12003 0.00120 0.00000 0.00482 0.00482 2.12485 A12 1.92937 -0.00051 0.00000 -0.00226 -0.00227 1.92710 A13 2.21163 0.00080 0.00000 0.00449 0.00449 2.21612 A14 2.14218 -0.00029 0.00000 -0.00222 -0.00222 2.13996 A15 1.97658 -0.00182 0.00000 -0.00816 -0.00815 1.96843 A16 1.87219 0.00073 0.00000 0.00422 0.00423 1.87641 A17 1.90807 0.00029 0.00000 -0.00057 -0.00057 1.90750 A18 1.91521 0.00048 0.00000 0.00288 0.00288 1.91809 A19 1.87827 0.00077 0.00000 0.00369 0.00368 1.88194 A20 1.91326 -0.00046 0.00000 -0.00208 -0.00209 1.91117 A21 1.82967 -0.00005 0.00000 0.00010 0.00014 1.82981 A22 1.94179 0.00024 0.00000 0.00775 0.00774 1.94953 A23 1.94953 0.00083 0.00000 0.00883 0.00881 1.95833 A24 1.93193 0.00017 0.00000 -0.00268 -0.00272 1.92921 A25 1.94615 -0.00131 0.00000 -0.01319 -0.01320 1.93295 A26 1.86633 0.00010 0.00000 -0.00085 -0.00094 1.86538 A27 2.09704 -0.00072 0.00000 -0.00254 -0.00253 2.09452 A28 2.11632 0.00158 0.00000 0.00662 0.00663 2.12295 A29 2.06837 -0.00086 0.00000 -0.00411 -0.00413 2.06424 A30 2.08668 -0.00099 0.00000 -0.00602 -0.00611 2.08057 A31 2.12902 0.00003 0.00000 0.00057 0.00054 2.12956 A32 2.06507 0.00099 0.00000 0.00662 0.00660 2.07166 A33 2.06948 -0.00139 0.00000 -0.00454 -0.00461 2.06488 A34 2.08912 0.00026 0.00000 0.00200 0.00194 2.09106 A35 2.12267 0.00117 0.00000 0.00374 0.00368 2.12635 A36 2.03949 0.00343 0.00000 0.01570 0.01568 2.05517 A37 2.08319 -0.00184 0.00000 -0.00804 -0.00814 2.07505 A38 2.15802 -0.00155 0.00000 -0.00625 -0.00634 2.15168 A39 2.14886 -0.00883 0.00000 -0.03394 -0.03383 2.11503 A40 2.07200 -0.00259 0.00000 -0.01049 -0.01051 2.06149 A41 2.11403 -0.00351 0.00000 -0.01417 -0.01419 2.09983 A42 2.09611 0.00610 0.00000 0.02482 0.02486 2.12097 A43 2.23966 0.00021 0.00000 0.00099 0.00097 2.24062 A44 2.03987 -0.00021 0.00000 -0.00110 -0.00112 2.03875 A45 2.00363 -0.00000 0.00000 0.00021 0.00019 2.00381 A46 1.95904 0.00143 0.00000 0.00565 0.00563 1.96467 A47 2.19114 0.00010 0.00000 0.00029 0.00028 2.19142 A48 2.13221 -0.00154 0.00000 -0.00626 -0.00627 2.12594 A49 1.94897 0.00087 0.00000 0.00365 0.00362 1.95259 A50 2.10114 -0.00086 0.00000 -0.00447 -0.00447 2.09667 A51 2.23305 -0.00001 0.00000 0.00078 0.00079 2.23383 A52 2.00107 -0.00049 0.00000 -0.00188 -0.00189 1.99918 A53 2.08952 0.00122 0.00000 0.00482 0.00482 2.09434 A54 2.19255 -0.00073 0.00000 -0.00290 -0.00290 2.18965 A55 2.12657 -0.00135 0.00000 -0.00544 -0.00544 2.12113 A56 2.08385 0.00039 0.00000 0.00145 0.00145 2.08531 A57 2.07276 0.00096 0.00000 0.00399 0.00399 2.07675 A58 2.10976 -0.00063 0.00000 -0.00257 -0.00257 2.10718 A59 2.10300 0.00071 0.00000 0.00375 0.00375 2.10676 A60 2.07041 -0.00008 0.00000 -0.00118 -0.00118 2.06923 A61 2.09361 -0.00067 0.00000 -0.00269 -0.00268 2.09092 A62 2.10078 -0.00029 0.00000 -0.00253 -0.00253 2.09825 A63 2.08880 0.00096 0.00000 0.00522 0.00522 2.09402 A64 2.08706 0.00151 0.00000 0.00625 0.00625 2.09331 A65 2.09619 -0.00055 0.00000 -0.00229 -0.00229 2.09390 A66 2.09993 -0.00096 0.00000 -0.00395 -0.00395 2.09597 A67 2.09535 -0.00106 0.00000 -0.00458 -0.00458 2.09077 A68 2.08790 0.00104 0.00000 0.00543 0.00543 2.09332 A69 2.09994 0.00002 0.00000 -0.00085 -0.00085 2.09909 A70 2.10783 -0.00012 0.00000 -0.00040 -0.00040 2.10743 A71 2.07426 0.00084 0.00000 0.00505 0.00505 2.07930 A72 2.10110 -0.00072 0.00000 -0.00464 -0.00464 2.09645 A73 3.14000 0.00011 0.00000 0.00602 0.00602 3.14602 A74 3.14136 0.00001 0.00000 0.00034 0.00034 3.14170 D1 -0.00398 -0.00012 0.00000 -0.00912 -0.00912 -0.01310 D2 3.09522 -0.00032 0.00000 -0.01788 -0.01792 3.07730 D3 -0.00325 0.00017 0.00000 0.01141 0.01139 0.00814 D4 3.13117 0.00010 0.00000 0.00521 0.00520 3.13637 D5 -2.92712 -0.00044 0.00000 -0.00081 -0.00082 -2.92794 D6 -0.83825 -0.00013 0.00000 0.00013 0.00011 -0.83814 D7 1.24596 0.00071 0.00000 0.01022 0.01024 1.25620 D8 0.00315 -0.00009 0.00000 -0.00318 -0.00317 -0.00002 D9 3.13732 -0.00005 0.00000 -0.00190 -0.00190 3.13542 D10 -0.00523 0.00004 0.00000 0.00171 0.00172 -0.00350 D11 3.13253 0.00015 0.00000 0.00567 0.00569 3.13821 D12 -0.00348 -0.00006 0.00000 -0.00190 -0.00190 -0.00538 D13 -3.11721 -0.00004 0.00000 -0.00301 -0.00302 -3.12023 D14 0.00019 0.00008 0.00000 0.00319 0.00318 0.00337 D15 -3.13411 0.00005 0.00000 0.00192 0.00192 -3.13218 D16 0.00579 -0.00000 0.00000 0.00005 0.00005 0.00584 D17 -3.13214 -0.00011 0.00000 -0.00374 -0.00373 -3.13587 D18 3.11616 0.00005 0.00000 0.00155 0.00154 3.11770 D19 -0.02178 -0.00006 0.00000 -0.00224 -0.00224 -0.02402 D20 1.79749 -0.00003 0.00000 -0.00138 -0.00139 1.79610 D21 -0.31827 -0.00001 0.00000 -0.00282 -0.00282 -0.32109 D22 -2.39162 -0.00004 0.00000 -0.00243 -0.00242 -2.39404 D23 -1.30986 -0.00005 0.00000 -0.00287 -0.00288 -1.31274 D24 2.85756 -0.00003 0.00000 -0.00431 -0.00430 2.85326 D25 0.78421 -0.00006 0.00000 -0.00392 -0.00391 0.78030 D26 0.01041 0.00004 0.00000 0.00417 0.00414 0.01454 D27 -3.09044 0.00019 0.00000 0.01242 0.01240 -3.07804 D28 -0.01327 0.00011 0.00000 0.00488 0.00486 -0.00842 D29 3.13833 0.00006 0.00000 0.00058 0.00055 3.13889 D30 1.12870 -0.00007 0.00000 0.00175 0.00174 1.13044 D31 -0.96676 -0.00041 0.00000 -0.00614 -0.00612 -0.97288 D32 -3.04216 0.00020 0.00000 0.00525 0.00525 -3.03691 D33 -3.06315 0.00000 0.00000 0.00375 0.00374 -3.05940 D34 1.12458 -0.00034 0.00000 -0.00413 -0.00412 1.12046 D35 -0.95081 0.00026 0.00000 0.00726 0.00725 -0.94357 D36 -0.98230 0.00017 0.00000 0.00504 0.00504 -0.97726 D37 -3.07776 -0.00017 0.00000 -0.00285 -0.00283 -3.08058 D38 1.13003 0.00044 0.00000 0.00854 0.00854 1.13857 D39 -0.06061 0.00058 0.00000 0.06415 0.06415 0.00354 D40 3.13974 0.00059 0.00000 0.06482 0.06482 -3.07863 D41 1.96639 0.00077 0.00000 0.06736 0.06737 2.03376 D42 -1.11644 0.00079 0.00000 0.06803 0.06804 -1.04841 D43 -2.19372 -0.00066 0.00000 0.04914 0.04914 -2.14459 D44 1.00663 -0.00064 0.00000 0.04981 0.04980 1.05643 D45 0.13199 -0.00027 0.00000 0.00373 0.00371 0.13570 D46 -2.99970 -0.00047 0.00000 -0.00847 -0.00848 -3.00818 D47 -1.90886 0.00009 0.00000 0.00645 0.00647 -1.90239 D48 1.24264 -0.00011 0.00000 -0.00575 -0.00572 1.23691 D49 2.26025 0.00059 0.00000 0.01811 0.01810 2.27835 D50 -0.87144 0.00039 0.00000 0.00591 0.00590 -0.86554 D51 -3.10567 -0.00011 0.00000 -0.00592 -0.00592 -3.11160 D52 -0.04007 0.00032 0.00000 0.01267 0.01266 -0.02741 D53 -0.02124 -0.00005 0.00000 -0.00621 -0.00621 -0.02745 D54 3.04436 0.00039 0.00000 0.01238 0.01237 3.05674 D55 0.05996 -0.00003 0.00000 -0.00234 -0.00235 0.05760 D56 -3.13017 0.00008 0.00000 0.00101 0.00099 -3.12918 D57 -3.02382 -0.00002 0.00000 -0.00172 -0.00174 -3.02556 D58 0.06924 0.00009 0.00000 0.00163 0.00160 0.07084 D59 -3.13339 -0.00030 0.00000 -0.01330 -0.01324 3.13656 D60 -0.05839 0.00025 0.00000 0.00770 0.00772 -0.05067 D61 0.08142 -0.00068 0.00000 -0.03097 -0.03096 0.05046 D62 -3.12677 -0.00014 0.00000 -0.00997 -0.01000 -3.13677 D63 -3.12137 0.00051 0.00000 0.01901 0.01906 -3.10231 D64 0.09330 -0.00003 0.00000 -0.00137 -0.00134 0.09196 D65 0.08756 0.00002 0.00000 -0.00198 -0.00196 0.08560 D66 -2.98096 -0.00052 0.00000 -0.02236 -0.02236 -3.00332 D67 -0.03866 -0.00009 0.00000 -0.00339 -0.00339 -0.04205 D68 3.02642 0.00047 0.00000 0.01792 0.01795 3.04437 D69 3.05255 0.00023 0.00000 0.00724 0.00721 3.05976 D70 -0.03932 0.00008 0.00000 0.00367 0.00366 -0.03566 D71 0.06472 0.00007 0.00000 0.00257 0.00256 0.06727 D72 -3.12323 -0.00008 0.00000 -0.00673 -0.00672 -3.12995 D73 -3.08660 0.00027 0.00000 0.01455 0.01454 -3.07206 D74 0.00863 0.00012 0.00000 0.00525 0.00526 0.01390 D75 0.01005 -0.00018 0.00000 -0.01192 -0.01193 -0.00188 D76 3.14095 -0.00011 0.00000 -0.00728 -0.00730 3.13364 D77 -3.12370 -0.00010 0.00000 -0.00511 -0.00510 -3.12880 D78 0.00719 -0.00003 0.00000 -0.00047 -0.00048 0.00672 D79 -3.07853 0.00000 0.00000 0.00008 0.00008 -3.07846 D80 0.06261 0.00001 0.00000 0.00022 0.00022 0.06283 D81 0.07425 -0.00006 0.00000 -0.00474 -0.00474 0.06951 D82 -3.06779 -0.00006 0.00000 -0.00459 -0.00459 -3.07238 D83 -3.13895 -0.00001 0.00000 -0.00045 -0.00045 -3.13940 D84 0.00897 -0.00003 0.00000 -0.00157 -0.00157 0.00740 D85 0.00309 -0.00001 0.00000 -0.00059 -0.00059 0.00250 D86 -3.13218 -0.00004 0.00000 -0.00171 -0.00171 -3.13389 D87 3.13910 0.00002 0.00000 0.00073 0.00073 3.13984 D88 -0.00195 0.00002 0.00000 0.00089 0.00089 -0.00106 D89 -0.00292 0.00002 0.00000 0.00087 0.00087 -0.00205 D90 3.13921 0.00002 0.00000 0.00102 0.00102 3.14024 D91 -0.00106 -0.00000 0.00000 -0.00003 -0.00003 -0.00110 D92 -3.14047 -0.00001 0.00000 -0.00035 -0.00035 -3.14082 D93 3.13431 0.00003 0.00000 0.00109 0.00109 3.13540 D94 -0.00509 0.00002 0.00000 0.00077 0.00077 -0.00433 D95 -0.00117 0.00001 0.00000 0.00039 0.00039 -0.00078 D96 3.14158 -0.00000 0.00000 -0.00013 -0.00013 3.14145 D97 3.13826 0.00001 0.00000 0.00070 0.00070 3.13895 D98 -0.00218 0.00000 0.00000 0.00018 0.00018 -0.00200 D99 0.00133 -0.00000 0.00000 -0.00011 -0.00011 0.00122 D100 -3.14080 -0.00001 0.00000 -0.00025 -0.00025 -3.14105 D101 -3.14143 0.00001 0.00000 0.00041 0.00041 -3.14102 D102 -0.00037 0.00001 0.00000 0.00027 0.00027 -0.00010 D103 0.00074 -0.00001 0.00000 -0.00053 -0.00053 0.00022 D104 -3.14140 -0.00002 0.00000 -0.00068 -0.00068 3.14110 D105 -3.14031 -0.00001 0.00000 -0.00039 -0.00039 -3.14070 D106 0.00073 -0.00001 0.00000 -0.00054 -0.00054 0.00019 Item Value Threshold Converged? Maximum Force 0.008833 0.000002 NO RMS Force 0.001382 0.000001 NO Maximum Displacement 0.183433 0.000006 NO RMS Displacement 0.035867 0.000004 NO Predicted change in Energy=-8.290992D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.179348 5.318659 7.734767 2 9 0 -0.390163 7.448687 1.413089 3 9 0 2.997109 10.169582 4.728113 4 8 0 2.671978 5.915115 5.008943 5 1 0 1.721731 5.724053 4.981442 6 7 0 5.238347 6.076804 1.647445 7 7 0 4.968315 8.143959 2.538213 8 7 0 4.755726 7.183274 3.484525 9 7 0 1.845862 7.708806 8.753895 10 7 0 -0.063696 9.169962 15.990086 11 6 0 5.255303 7.429368 1.461690 12 6 0 4.918541 5.961603 2.927020 13 6 0 4.381083 7.538318 4.838234 14 6 0 2.865235 7.320249 5.121349 15 6 0 1.987372 8.115212 4.078506 16 6 0 1.148703 7.422290 3.196378 17 6 0 0.409742 8.136967 2.260331 18 6 0 0.433953 9.538424 2.212564 19 6 0 1.299889 10.195575 3.062887 20 6 0 2.072020 9.507576 3.957327 21 6 0 2.503370 7.829802 6.465774 22 6 0 2.166160 7.105925 7.597920 23 6 0 1.766276 5.482802 9.377492 24 6 0 1.627305 6.827321 9.749314 25 6 0 1.266530 7.310225 11.096694 26 6 0 1.104859 6.424604 12.176079 27 6 0 0.762778 6.896641 13.435882 28 6 0 0.576432 8.275117 13.638572 29 6 0 0.737818 9.170052 12.566426 30 6 0 1.079337 8.687594 11.311166 31 6 0 0.223263 8.766128 14.936864 32 1 0 5.489375 7.896234 0.514474 33 1 0 4.794998 5.045823 3.485691 34 1 0 1.095921 6.341040 3.184648 35 1 0 -0.259069 10.054244 1.549934 36 1 0 2.499532 8.905989 6.596075 37 1 0 1.631251 4.605070 9.993179 38 1 0 1.249362 5.358337 12.043776 39 1 0 0.640900 6.206201 14.262730 40 1 0 0.594567 10.233449 12.722885 41 1 0 1.204567 9.372308 10.481345 42 1 0 4.638267 8.584667 4.985151 43 1 0 4.944802 6.921942 5.542121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148637 0.000000 3 F 5.765427 5.465003 0.000000 4 O 2.833471 4.965754 4.276104 0.000000 5 H 2.820382 4.490835 4.631791 0.969655 0.000000 6 N 6.854760 5.798026 5.591466 4.232265 4.858658 7 N 6.539482 5.519292 3.575537 4.042947 4.729231 8 N 5.308396 5.553509 3.682021 2.876471 3.684456 9 N 2.619664 7.678209 4.856718 4.233729 4.264512 10 N 9.381582 14.681901 11.713232 11.775544 11.672715 11 C 7.298499 5.645708 4.824700 4.642148 5.270947 12 C 5.570545 5.717144 4.964164 3.063268 3.807450 13 C 4.261974 5.874048 2.975073 2.363254 3.222456 14 C 3.362552 4.936122 2.879362 1.422808 1.968506 15 C 4.607147 3.633369 2.379495 2.484919 2.569727 16 C 5.107295 2.355615 3.648346 2.806659 2.529589 17 C 6.406544 1.353290 4.112900 4.196332 3.866253 18 C 7.165720 2.384392 3.646384 5.094787 4.886152 19 C 6.810596 3.622637 2.377858 4.898173 4.883985 20 C 5.641595 4.095669 1.374101 3.790992 3.935297 21 C 2.832167 5.835015 2.955979 2.411807 2.692282 22 C 1.792546 6.701074 4.279283 2.894249 2.992164 23 C 1.701799 8.482137 6.715473 4.482344 4.402890 24 C 2.576667 8.599355 6.185429 4.939086 4.894764 25 C 4.012745 9.825274 7.192333 6.401744 6.333992 26 C 4.701372 10.914476 8.548548 7.354134 7.254937 27 C 6.082714 12.090557 9.567111 8.696076 8.589069 28 C 6.794476 12.291448 9.425759 9.188657 9.097556 29 C 6.344775 11.341620 8.218431 8.452877 8.388979 30 C 5.034916 10.082968 7.015036 7.066906 7.018594 31 C 8.220798 13.601633 10.671574 10.615465 10.517131 32 H 8.350616 5.964626 5.397616 5.662403 6.234366 33 H 4.997070 6.079089 5.570361 2.753758 3.484572 34 H 4.787761 2.563932 4.544726 2.448146 2.000194 35 H 8.162340 2.612439 4.551574 6.139069 5.869359 36 H 3.777310 6.110433 2.309444 3.390287 3.651948 37 H 2.431059 9.262301 7.781406 5.257560 5.135934 38 H 4.408403 10.957605 8.928697 7.198800 7.087556 39 H 6.765268 12.950680 10.590988 9.478532 9.356440 40 H 7.179695 11.689143 8.348213 9.081219 9.029678 41 H 4.992591 9.406208 6.078530 6.637218 6.620133 42 H 4.926811 6.271776 2.295958 3.315624 4.085255 43 H 3.876331 6.766699 3.873407 2.542382 3.483889 6 7 8 9 10 6 N 0.000000 7 N 2.267049 0.000000 8 N 2.198195 1.365143 0.000000 9 N 8.042016 6.969489 6.042330 0.000000 10 N 15.600982 14.398844 13.548536 7.625211 0.000000 11 C 1.365365 1.323595 2.098095 8.054727 15.569063 12 C 1.323956 2.217279 1.352701 6.815170 14.344335 13 C 3.612763 2.449845 1.448772 4.667849 12.115368 14 C 4.387006 3.431331 2.504378 3.792821 11.407433 15 C 4.542467 3.355496 2.980790 4.695152 12.132811 16 C 4.575447 3.942515 3.626400 5.608397 12.969319 17 C 5.285389 4.567040 4.614733 6.664244 13.776698 18 C 5.948477 4.755104 5.083536 6.937579 13.791429 19 C 5.871899 4.235771 4.603753 6.234555 13.039315 20 C 5.208779 3.501694 3.581648 5.127747 12.225488 21 C 5.811144 4.647622 3.791959 2.383790 9.954817 22 C 6.775365 5.876242 4.861260 1.342511 8.925299 23 C 8.494807 8.006907 6.823158 2.313072 7.789117 24 C 8.901863 8.055797 7.011512 1.347457 6.877114 25 C 10.323999 9.361940 8.374707 2.446058 5.401242 26 C 11.316308 10.524778 9.457670 3.729558 4.842433 27 C 12.636063 11.747406 10.726383 4.873775 3.517813 28 C 13.051940 11.938334 11.034640 5.078604 2.596176 29 C 12.208484 10.932293 10.127773 4.230649 3.516230 30 C 10.839792 9.611681 8.776966 2.843452 4.840609 31 C 14.456562 13.290191 12.417919 6.479186 1.163918 32 H 2.158000 2.104374 3.141298 9.011014 16.491014 33 H 2.153747 3.244411 2.137812 6.598702 14.034790 34 H 4.426342 4.320165 3.767420 5.783573 13.165362 35 H 6.786098 5.652560 6.093709 7.863134 14.468522 36 H 6.324107 4.810595 4.211876 2.552787 9.741010 37 H 9.210234 8.901475 7.666294 3.348890 7.724894 38 H 11.158490 10.580456 9.427925 4.087033 5.641451 39 H 13.427534 12.646965 11.578262 5.835838 3.502013 40 H 12.708570 11.279326 10.581404 4.867488 3.498417 41 H 10.255219 8.875133 8.146048 2.482454 5.656471 42 H 4.217790 2.508120 2.056594 4.771592 11.981637 43 H 3.996114 3.243046 2.082726 4.531895 11.802483 11 12 13 14 15 11 C 0.000000 12 C 2.101175 0.000000 13 C 3.489582 2.535277 0.000000 14 C 4.372349 3.298039 1.557403 0.000000 15 C 4.242344 3.815194 2.576790 1.578015 0.000000 16 C 4.457954 4.051893 3.627318 2.581164 1.400591 17 C 4.961652 5.050342 4.772370 3.857707 2.407312 18 C 5.315764 5.780625 5.145328 4.392319 2.814318 19 C 5.085374 5.571321 4.439215 3.867179 2.414959 20 C 4.547575 4.662418 3.160024 2.601642 1.400189 21 C 5.724888 4.673970 2.501931 1.482589 2.459016 22 C 6.877553 5.540972 3.564928 2.582256 3.665637 23 C 8.866925 7.195458 5.627364 4.764313 5.920955 24 C 9.066948 7.624001 5.675167 4.815964 5.826351 25 C 10.428701 9.049836 6.994340 6.185524 7.100885 26 C 11.534031 10.015170 8.112828 7.326003 8.319115 27 C 12.800307 11.339349 9.350050 8.586689 9.515515 28 C 13.072244 11.787434 9.615830 8.870935 9.664945 29 C 12.114157 10.985933 8.698327 7.960958 8.644007 30 C 10.771908 9.615842 7.356712 6.585811 7.311875 31 C 14.446061 13.196490 10.989873 10.267177 11.019968 32 H 1.081652 3.144683 4.477870 5.333026 5.001430 33 H 3.160656 1.079828 2.865873 3.401819 4.201826 34 H 4.631792 3.850034 3.867830 2.800023 2.177465 35 H 6.107869 6.741938 6.218828 5.476405 3.898721 36 H 6.011372 5.289893 2.915607 2.196162 2.688082 37 H 9.690032 7.910566 6.537506 5.712236 6.887037 38 H 11.502925 9.845915 8.153517 7.374290 8.461120 39 H 13.662191 12.118430 10.226662 9.473838 10.448718 40 H 12.505992 11.528416 9.152549 8.451392 9.008447 41 H 10.076589 9.082639 6.730414 5.974808 6.571866 42 H 3.759020 3.345881 1.087462 2.181959 2.840710 43 H 4.123568 2.785982 1.092317 2.158772 3.508911 16 17 18 19 20 16 C 0.000000 17 C 1.390328 0.000000 18 C 2.440652 1.402480 0.000000 19 C 2.780610 2.382085 1.380124 0.000000 20 C 2.404158 2.742541 2.393409 1.367315 0.000000 21 C 3.562322 4.707800 5.029082 4.315656 3.048491 22 C 4.528672 5.712959 6.157893 5.555437 4.362420 23 C 6.507624 7.716136 8.340225 7.893161 6.757994 24 C 6.597273 7.699513 8.097948 7.494040 6.397550 25 C 7.901989 8.916216 9.197055 8.536300 7.513171 26 C 9.035061 10.086498 10.460287 9.864509 8.831082 27 C 10.260247 11.249710 11.534730 10.898187 9.918372 28 C 10.492579 11.380300 11.496516 10.772959 9.873309 29 C 9.540508 10.362938 10.364867 9.575222 8.718406 30 C 8.213135 9.092259 9.161058 8.387894 7.465705 31 C 11.853326 12.693506 12.749456 12.008071 11.158758 32 H 5.124321 5.376676 5.580107 5.416010 5.111553 33 H 4.361968 5.503376 6.389290 6.238148 5.248266 34 H 1.082601 2.133204 3.406819 3.861848 3.402462 35 H 3.408781 2.151261 1.088774 2.177005 3.395344 36 H 3.947662 4.874145 4.886896 3.947859 2.740012 37 H 7.373336 8.588558 9.290289 8.910247 7.788476 38 H 9.085510 10.204977 10.714045 10.200873 9.125986 39 H 11.144544 12.158901 12.504120 11.907386 10.915517 40 H 9.948066 10.672134 10.534500 9.685787 8.918788 41 H 7.541646 8.351221 8.306273 7.464608 6.582825 42 H 4.089974 5.050298 5.125733 4.175511 2.914414 43 H 4.490348 5.728281 6.187058 5.490780 4.177315 21 22 23 24 25 21 C 0.000000 22 C 1.385446 0.000000 23 C 3.811800 2.441580 0.000000 24 C 3.543175 2.235281 1.401890 0.000000 25 C 4.821322 3.618355 2.558295 1.476072 0.000000 26 C 6.044667 4.748695 3.025980 2.514820 1.405537 27 C 7.244505 6.007919 4.413216 3.787215 2.428295 28 C 7.440458 6.354819 5.231592 4.280979 2.805066 29 C 6.490870 5.566582 4.982252 3.770371 2.428704 30 C 5.122646 4.179840 3.805479 2.490034 1.406480 31 C 8.822412 7.771179 6.638353 5.713229 4.237330 32 H 6.658725 7.864067 9.911570 10.066798 11.408734 33 H 4.677927 5.297663 6.639084 7.241615 8.689360 34 H 3.868218 4.605152 6.287866 6.604065 7.973011 35 H 6.061740 7.152094 9.288206 9.011175 10.049762 36 H 1.084052 2.086878 4.471259 3.876152 4.931767 37 H 4.858197 3.503951 1.080609 2.235595 2.944254 38 H 6.228546 4.864178 2.718780 2.750511 2.169591 39 H 8.179082 6.896058 5.065108 4.661514 3.410874 40 H 6.969396 6.206173 5.927327 4.637929 3.411931 41 H 4.493442 3.791477 4.081944 2.681704 2.152831 42 H 2.705522 3.889029 6.096110 5.903507 7.095334 43 H 2.763682 3.461359 5.184999 5.358657 6.673359 26 27 28 29 30 26 C 0.000000 27 C 1.388143 0.000000 28 C 2.417130 1.405704 0.000000 29 C 2.797243 2.434127 1.405862 0.000000 30 C 2.422777 2.796809 2.416581 1.387471 0.000000 31 C 3.725839 2.457438 1.432265 2.459044 3.726220 32 H 12.545227 13.795024 14.018648 13.017275 11.689451 33 H 9.541542 10.894523 11.458867 10.767067 9.397165 34 H 8.991824 10.271683 10.644014 9.805575 8.458540 35 H 11.311478 12.340599 12.247388 11.096786 9.946895 36 H 6.264091 7.337353 7.327556 6.230446 4.929172 37 H 2.890129 4.225843 5.279278 5.315908 4.325356 38 H 1.084118 2.130986 3.391727 3.881238 3.413148 39 H 2.148736 1.084084 2.161977 3.416321 3.880884 40 H 3.881584 3.416277 2.161914 1.084350 2.148865 41 H 3.401621 3.879870 3.400950 2.146235 1.083106 42 H 8.298210 9.449005 9.564309 8.545870 7.259135 43 H 7.681270 8.933164 9.298723 8.490793 7.165279 31 32 33 34 35 31 C 0.000000 32 H 15.378361 0.000000 33 H 12.879084 4.175540 0.000000 34 H 12.031507 5.371303 3.930825 0.000000 35 H 13.457406 6.226861 7.373943 4.277403 0.000000 36 H 8.646949 6.851615 5.463015 4.492985 5.864461 37 H 6.613384 10.750011 7.249204 7.046720 10.225224 38 H 4.586488 12.543662 9.268766 8.914786 11.595156 39 H 2.679944 14.675778 11.608082 11.088242 13.312872 40 H 2.681903 13.359155 11.396528 10.314076 11.206946 41 H 4.602397 10.948831 8.974901 7.902036 9.076198 42 H 10.888607 4.602747 3.846604 4.563319 6.159892 43 H 10.674977 5.150053 2.787682 4.550715 7.268367 36 37 38 39 40 36 H 0.000000 37 H 5.549066 0.000000 38 H 6.620137 2.217701 0.000000 39 H 8.337923 4.666206 2.452112 0.000000 40 H 6.552011 6.340715 4.965548 4.311844 0.000000 41 H 4.121858 4.811125 4.307570 4.963953 2.477532 42 H 2.696759 7.068216 8.468652 10.378319 8.884960 43 H 3.320633 6.013271 7.640200 9.751147 9.025186 41 42 43 41 H 0.000000 42 H 6.528309 0.000000 43 H 6.662551 1.780122 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): 0.3092983 0.0577244 0.0546262 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.3490988332 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41437.chk" B after Tr= -0.039627 0.015446 -0.008889 Rot= 0.999999 -0.000187 -0.000071 0.001383 Ang= -0.16 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1517. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1786 1276. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1517. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1965 1847. Error on total polarization charges = 0.01041 SCF Done: E(RB3LYP) = -1754.75147598 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000158314 0.001708763 0.002442472 2 9 -0.001426032 -0.001015164 -0.001172553 3 9 0.001637869 0.001721724 0.002933778 4 8 -0.000098421 0.002125546 0.000805802 5 1 0.000496314 -0.000050732 0.000234005 6 7 0.000564213 -0.001024424 -0.001224958 7 7 0.000135709 0.001538991 0.001041345 8 7 0.000519733 0.000032396 -0.002862328 9 7 -0.000589151 -0.001116640 0.002553172 10 7 -0.000018605 -0.000139868 0.000101146 11 6 -0.000795162 -0.001563260 0.002101129 12 6 -0.000111280 0.000861917 0.000459674 13 6 0.000790028 0.000327285 0.001438660 14 6 -0.001077840 -0.002120765 -0.002487307 15 6 0.002447247 0.000355658 0.002430986 16 6 -0.000420797 -0.000281318 -0.000451956 17 6 0.001253558 0.002864702 0.000837326 18 6 -0.000593277 -0.005508024 -0.000142987 19 6 0.001680732 0.007806018 0.000884366 20 6 -0.004773517 -0.006275952 -0.003336409 21 6 -0.000184462 0.000088582 0.000576226 22 6 0.000367100 -0.001224914 -0.002822817 23 6 0.000180264 -0.002500510 -0.003221317 24 6 0.000259691 0.004004035 0.000183543 25 6 -0.000076985 -0.000105880 0.000267784 26 6 0.000142754 -0.000251092 -0.000560601 27 6 -0.000169418 0.000467564 0.000561223 28 6 0.000129119 -0.000723782 -0.000285285 29 6 -0.000149939 0.000340920 0.000404365 30 6 0.000209905 -0.000613754 -0.000495315 31 6 -0.000027874 0.000436840 0.000041030 32 1 -0.000099250 -0.000042120 0.000200018 33 1 0.000046805 -0.000019730 -0.000207342 34 1 -0.000405117 0.000137957 -0.000181037 35 1 -0.000111145 -0.000033907 -0.000246062 36 1 0.000296080 0.000465865 -0.000379132 37 1 0.000020923 -0.000015628 0.000092077 38 1 -0.000042413 0.000106761 0.000066974 39 1 0.000005780 0.000049009 -0.000044892 40 1 0.000018410 -0.000111420 -0.000014100 41 1 -0.000013635 0.000089526 -0.000004506 42 1 0.000058584 -0.000597379 -0.000183894 43 1 0.000081817 -0.000193796 -0.000332303 ------------------------------------------------------------------- Cartesian Forces: Max 0.007806018 RMS 0.001569326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004523653 RMS 0.000787219 Search for a local minimum. Step number 2 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.75D-04 DEPred=-8.29D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 5.0454D-01 5.4331D-01 Trust test= 1.06D+00 RLast= 1.81D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00365 0.00999 0.01077 0.01079 Eigenvalues --- 0.01314 0.01370 0.01439 0.01496 0.01605 Eigenvalues --- 0.01649 0.01656 0.01732 0.01759 0.01862 Eigenvalues --- 0.01952 0.01998 0.02021 0.02021 0.02085 Eigenvalues --- 0.02093 0.02119 0.02129 0.02129 0.02137 Eigenvalues --- 0.02146 0.02162 0.02166 0.02177 0.02201 Eigenvalues --- 0.02244 0.02251 0.02366 0.02397 0.02421 Eigenvalues --- 0.02458 0.02503 0.04237 0.05469 0.05600 Eigenvalues --- 0.06734 0.07495 0.09422 0.12316 0.12897 Eigenvalues --- 0.15983 0.15984 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16076 Eigenvalues --- 0.16497 0.17191 0.18310 0.22002 0.22008 Eigenvalues --- 0.22123 0.22969 0.23477 0.23530 0.23661 Eigenvalues --- 0.23831 0.24073 0.24552 0.24960 0.24975 Eigenvalues --- 0.24980 0.24987 0.24989 0.24999 0.24999 Eigenvalues --- 0.25000 0.25423 0.26201 0.26835 0.28307 Eigenvalues --- 0.33031 0.34262 0.34356 0.34995 0.34997 Eigenvalues --- 0.35016 0.35344 0.35384 0.35400 0.35519 Eigenvalues --- 0.35558 0.35623 0.35810 0.35876 0.35935 Eigenvalues --- 0.38615 0.40547 0.41132 0.41564 0.41889 Eigenvalues --- 0.42214 0.42850 0.43775 0.44778 0.44832 Eigenvalues --- 0.45737 0.45967 0.46076 0.46322 0.47195 Eigenvalues --- 0.47687 0.48195 0.50164 0.50548 0.51091 Eigenvalues --- 0.52440 0.52942 0.52984 0.54574 0.55257 Eigenvalues --- 0.58299 0.61767 1.25601 RFO step: Lambda=-2.28459904D-03 EMin= 2.29999830D-03 Quartic linear search produced a step of 0.09215. Iteration 1 RMS(Cart)= 0.10347909 RMS(Int)= 0.00597685 Iteration 2 RMS(Cart)= 0.01066171 RMS(Int)= 0.00010220 Iteration 3 RMS(Cart)= 0.00009992 RMS(Int)= 0.00008907 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008907 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38742 -0.00127 -0.00067 -0.01578 -0.01645 3.37097 R2 3.21593 -0.00224 -0.00152 -0.03114 -0.03267 3.18326 R3 2.55735 0.00209 0.00079 0.01663 0.01742 2.57477 R4 2.59668 0.00358 0.00094 0.02270 0.02365 2.62032 R5 1.83238 -0.00048 -0.00043 -0.00767 -0.00810 1.82428 R6 2.68872 -0.00219 -0.00026 -0.01015 -0.01041 2.67831 R7 2.58017 -0.00016 0.00004 0.00032 0.00036 2.58053 R8 2.50191 -0.00043 0.00067 0.00960 0.01028 2.51219 R9 2.57975 -0.00134 0.00017 -0.00041 -0.00024 2.57951 R10 2.50123 0.00025 0.00008 0.00164 0.00172 2.50295 R11 2.55623 -0.00016 -0.00057 -0.00921 -0.00978 2.54646 R12 2.73778 0.00058 0.00039 0.00781 0.00821 2.74599 R13 2.53698 0.00184 0.00022 0.00718 0.00741 2.54439 R14 2.54633 -0.00150 -0.00051 -0.01098 -0.01148 2.53484 R15 2.19949 0.00005 0.00009 0.00144 0.00153 2.20102 R16 2.04403 -0.00021 0.00001 -0.00053 -0.00052 2.04350 R17 2.04058 -0.00010 -0.00011 -0.00205 -0.00217 2.03841 R18 2.94306 0.00099 -0.00001 0.00417 0.00416 2.94723 R19 2.05501 -0.00058 -0.00014 -0.00411 -0.00425 2.05076 R20 2.06418 -0.00006 -0.00033 -0.00525 -0.00558 2.05860 R21 2.98202 -0.00075 0.00012 -0.00157 -0.00145 2.98056 R22 2.80169 -0.00021 -0.00002 -0.00105 -0.00107 2.80062 R23 2.64673 0.00053 -0.00019 -0.00175 -0.00204 2.64469 R24 2.64597 -0.00079 0.00020 0.00106 0.00135 2.64732 R25 2.62734 -0.00019 -0.00013 -0.00277 -0.00310 2.62424 R26 2.04582 -0.00012 -0.00008 -0.00167 -0.00176 2.04406 R27 2.65030 -0.00163 0.00009 -0.00283 -0.00282 2.64748 R28 2.60806 0.00319 0.00103 0.02347 0.02460 2.63265 R29 2.05749 0.00020 0.00006 0.00167 0.00174 2.05922 R30 2.58385 0.00171 0.00039 0.01008 0.01066 2.59451 R31 2.61811 -0.00083 -0.00047 -0.00933 -0.00980 2.60831 R32 2.04856 0.00042 0.00001 0.00156 0.00157 2.05014 R33 2.64919 0.00225 0.00082 0.01824 0.01906 2.66824 R34 2.04206 0.00006 -0.00007 -0.00094 -0.00102 2.04104 R35 2.78937 -0.00012 -0.00004 -0.00103 -0.00107 2.78830 R36 2.65608 -0.00003 0.00009 0.00134 0.00143 2.65751 R37 2.65786 -0.00039 0.00017 0.00159 0.00176 2.65962 R38 2.62321 0.00049 -0.00010 -0.00041 -0.00052 2.62269 R39 2.04869 -0.00012 -0.00023 -0.00397 -0.00421 2.04448 R40 2.65640 -0.00037 0.00012 0.00083 0.00095 2.65734 R41 2.04862 -0.00007 -0.00016 -0.00261 -0.00277 2.04585 R42 2.65669 -0.00002 0.00011 0.00166 0.00178 2.65847 R43 2.70659 0.00024 -0.00016 -0.00184 -0.00201 2.70458 R44 2.62194 0.00037 -0.00020 -0.00218 -0.00238 2.61957 R45 2.04912 -0.00011 -0.00013 -0.00236 -0.00249 2.04663 R46 2.04677 0.00006 -0.00014 -0.00193 -0.00207 2.04470 A1 1.54653 0.00073 -0.00013 0.00110 0.00094 1.54748 A2 1.90704 0.00024 0.00137 0.02270 0.02408 1.93112 A3 1.79331 -0.00157 0.00055 0.00100 0.00154 1.79486 A4 1.79019 -0.00170 0.00073 0.00290 0.00364 1.79382 A5 1.90829 0.00104 -0.00015 0.00217 0.00201 1.91030 A6 2.11241 -0.00019 0.00060 0.00848 0.00907 2.12148 A7 2.26211 -0.00085 -0.00044 -0.01049 -0.01093 2.25118 A8 1.96169 0.00024 -0.00056 -0.00692 -0.00744 1.95425 A9 2.00587 0.00186 -0.00092 -0.00453 -0.00545 2.00042 A10 2.15245 -0.00087 0.00048 0.00292 0.00339 2.15584 A11 2.12485 -0.00099 0.00044 0.00159 0.00203 2.12688 A12 1.92710 0.00037 -0.00021 -0.00151 -0.00173 1.92537 A13 2.21612 -0.00038 0.00041 0.00409 0.00449 2.22061 A14 2.13996 0.00001 -0.00020 -0.00257 -0.00278 2.13718 A15 1.96843 0.00002 -0.00075 -0.01174 -0.01250 1.95593 A16 1.87641 -0.00004 0.00039 0.00679 0.00722 1.88363 A17 1.90750 -0.00032 -0.00005 -0.00625 -0.00630 1.90119 A18 1.91809 0.00022 0.00027 0.00813 0.00840 1.92649 A19 1.88194 0.00008 0.00034 0.00484 0.00510 1.88705 A20 1.91117 0.00003 -0.00019 -0.00180 -0.00202 1.90915 A21 1.82981 -0.00087 0.00001 -0.00294 -0.00297 1.82684 A22 1.94953 0.00051 0.00071 0.01766 0.01835 1.96788 A23 1.95833 0.00046 0.00081 0.01163 0.01242 1.97075 A24 1.92921 0.00146 -0.00025 0.00847 0.00797 1.93718 A25 1.93295 -0.00006 -0.00122 -0.02158 -0.02280 1.91014 A26 1.86538 -0.00141 -0.00009 -0.01295 -0.01313 1.85226 A27 2.09452 0.00102 -0.00023 0.00178 0.00141 2.09592 A28 2.12295 -0.00019 0.00061 0.00916 0.00963 2.13258 A29 2.06424 -0.00081 -0.00038 -0.00937 -0.00988 2.05436 A30 2.08057 -0.00034 -0.00056 -0.01151 -0.01242 2.06815 A31 2.12956 0.00059 0.00005 0.00499 0.00511 2.13466 A32 2.07166 -0.00025 0.00061 0.00749 0.00818 2.07984 A33 2.06488 -0.00028 -0.00042 -0.00771 -0.00808 2.05680 A34 2.09106 -0.00039 0.00018 0.00101 0.00124 2.09230 A35 2.12635 0.00066 0.00034 0.00748 0.00749 2.13384 A36 2.05517 0.00186 0.00145 0.03203 0.03349 2.08866 A37 2.07505 -0.00109 -0.00075 -0.01799 -0.01883 2.05623 A38 2.15168 -0.00078 -0.00058 -0.01329 -0.01396 2.13772 A39 2.11503 -0.00452 -0.00312 -0.06774 -0.07034 2.04469 A40 2.06149 -0.00178 -0.00097 -0.02296 -0.02437 2.03711 A41 2.09983 -0.00136 -0.00131 -0.02619 -0.02794 2.07189 A42 2.12097 0.00318 0.00229 0.05088 0.05320 2.17418 A43 2.24062 -0.00036 0.00009 -0.00053 -0.00047 2.24015 A44 2.03875 -0.00033 -0.00010 -0.00433 -0.00446 2.03429 A45 2.00381 0.00069 0.00002 0.00484 0.00483 2.00865 A46 1.96467 -0.00048 0.00052 0.00599 0.00648 1.97115 A47 2.19142 -0.00021 0.00003 -0.00075 -0.00075 2.19067 A48 2.12594 0.00069 -0.00058 -0.00580 -0.00640 2.11953 A49 1.95259 0.00011 0.00033 0.00538 0.00569 1.95828 A50 2.09667 0.00001 -0.00041 -0.00591 -0.00633 2.09034 A51 2.23383 -0.00011 0.00007 0.00065 0.00071 2.23455 A52 1.99918 -0.00060 -0.00017 -0.00544 -0.00560 1.99358 A53 2.09434 0.00073 0.00044 0.01019 0.01063 2.10497 A54 2.18965 -0.00014 -0.00027 -0.00477 -0.00504 2.18461 A55 2.12113 0.00016 -0.00050 -0.00699 -0.00749 2.11364 A56 2.08531 -0.00022 0.00013 0.00103 0.00117 2.08647 A57 2.07675 0.00007 0.00037 0.00596 0.00632 2.08307 A58 2.10718 -0.00005 -0.00024 -0.00388 -0.00412 2.10307 A59 2.10676 0.00009 0.00035 0.00584 0.00619 2.11295 A60 2.06923 -0.00003 -0.00011 -0.00196 -0.00206 2.06717 A61 2.09092 -0.00004 -0.00025 -0.00396 -0.00421 2.08672 A62 2.09825 0.00003 -0.00023 -0.00342 -0.00365 2.09459 A63 2.09402 0.00001 0.00048 0.00738 0.00786 2.10187 A64 2.09331 0.00007 0.00058 0.00917 0.00975 2.10306 A65 2.09390 0.00009 -0.00021 -0.00284 -0.00305 2.09085 A66 2.09597 -0.00016 -0.00036 -0.00633 -0.00670 2.08928 A67 2.09077 -0.00003 -0.00042 -0.00667 -0.00709 2.08369 A68 2.09332 0.00001 0.00050 0.00774 0.00824 2.10156 A69 2.09909 0.00002 -0.00008 -0.00107 -0.00115 2.09794 A70 2.10743 -0.00000 -0.00004 -0.00062 -0.00066 2.10677 A71 2.07930 0.00007 0.00047 0.00764 0.00811 2.08741 A72 2.09645 -0.00007 -0.00043 -0.00702 -0.00745 2.08900 A73 3.14602 -0.00037 0.00055 -0.01541 -0.01486 3.13116 A74 3.14170 -0.00002 0.00003 -0.00075 -0.00072 3.14098 D1 -0.01310 0.00026 -0.00084 0.00705 0.00624 -0.00686 D2 3.07730 0.00023 -0.00165 -0.00546 -0.00714 3.07016 D3 0.00814 -0.00028 0.00105 -0.00602 -0.00497 0.00317 D4 3.13637 -0.00003 0.00048 0.00275 0.00320 3.13957 D5 -2.92794 -0.00075 -0.00008 -0.01902 -0.01910 -2.94704 D6 -0.83814 0.00074 0.00001 -0.00124 -0.00135 -0.83949 D7 1.25620 -0.00039 0.00094 0.00259 0.00366 1.25986 D8 -0.00002 0.00015 -0.00029 0.00281 0.00252 0.00250 D9 3.13542 0.00003 -0.00017 -0.00154 -0.00171 3.13371 D10 -0.00350 -0.00006 0.00016 0.00008 0.00023 -0.00328 D11 3.13821 -0.00004 0.00052 0.00573 0.00626 -3.13871 D12 -0.00538 0.00013 -0.00018 0.00413 0.00398 -0.00140 D13 -3.12023 0.00008 -0.00028 -0.00155 -0.00187 -3.12210 D14 0.00337 -0.00017 0.00029 -0.00437 -0.00408 -0.00071 D15 -3.13218 -0.00006 0.00018 -0.00010 0.00007 -3.13211 D16 0.00584 -0.00004 0.00000 -0.00275 -0.00275 0.00310 D17 -3.13587 -0.00005 -0.00034 -0.00811 -0.00844 3.13888 D18 3.11770 0.00004 0.00014 0.00397 0.00409 3.12178 D19 -0.02402 0.00002 -0.00021 -0.00139 -0.00161 -0.02562 D20 1.79610 0.00018 -0.00013 0.00580 0.00563 1.80173 D21 -0.32109 -0.00008 -0.00026 -0.00168 -0.00194 -0.32302 D22 -2.39404 0.00008 -0.00022 0.00004 -0.00015 -2.39419 D23 -1.31274 0.00009 -0.00027 -0.00147 -0.00177 -1.31451 D24 2.85326 -0.00017 -0.00040 -0.00894 -0.00934 2.84392 D25 0.78030 -0.00002 -0.00036 -0.00722 -0.00755 0.77275 D26 0.01454 -0.00015 0.00038 -0.00619 -0.00581 0.00873 D27 -3.07804 -0.00010 0.00114 0.00563 0.00678 -3.07126 D28 -0.00842 -0.00008 0.00045 0.00160 0.00205 -0.00637 D29 3.13889 0.00002 0.00005 0.00357 0.00362 -3.14068 D30 1.13044 0.00012 0.00016 -0.00386 -0.00374 1.12669 D31 -0.97288 -0.00075 -0.00056 -0.02764 -0.02821 -1.00109 D32 -3.03691 0.00011 0.00048 -0.00335 -0.00281 -3.03972 D33 -3.05940 0.00023 0.00034 0.00264 0.00292 -3.05648 D34 1.12046 -0.00063 -0.00038 -0.02114 -0.02154 1.09891 D35 -0.94357 0.00022 0.00067 0.00315 0.00386 -0.93971 D36 -0.97726 0.00044 0.00046 0.00799 0.00843 -0.96883 D37 -3.08058 -0.00042 -0.00026 -0.01578 -0.01604 -3.09662 D38 1.13857 0.00044 0.00079 0.00850 0.00936 1.14794 D39 0.00354 -0.00070 0.00591 -0.15797 -0.15210 -0.14856 D40 -3.07863 -0.00112 0.00597 -0.18925 -0.18342 3.02113 D41 2.03376 -0.00055 0.00621 -0.14543 -0.13908 1.89468 D42 -1.04841 -0.00097 0.00627 -0.17670 -0.17041 -1.21881 D43 -2.14459 -0.00064 0.00453 -0.17469 -0.17009 -2.31468 D44 1.05643 -0.00106 0.00459 -0.20596 -0.20142 0.85501 D45 0.13570 -0.00042 0.00034 -0.01320 -0.01290 0.12280 D46 -3.00818 -0.00038 -0.00078 -0.02534 -0.02614 -3.03432 D47 -1.90239 0.00042 0.00060 -0.00286 -0.00211 -1.90450 D48 1.23691 0.00046 -0.00053 -0.01500 -0.01535 1.22156 D49 2.27835 -0.00046 0.00167 0.00726 0.00879 2.28714 D50 -0.86554 -0.00042 0.00054 -0.00488 -0.00445 -0.86999 D51 -3.11160 0.00001 -0.00055 -0.01354 -0.01415 -3.12575 D52 -0.02741 -0.00005 0.00117 0.00693 0.00804 -0.01937 D53 -0.02745 0.00043 -0.00057 0.01730 0.01643 -0.01101 D54 3.05674 0.00038 0.00114 0.03777 0.03862 3.09536 D55 0.05760 -0.00072 -0.00022 -0.03200 -0.03233 0.02528 D56 -3.12918 0.00015 0.00009 0.01118 0.01111 -3.11807 D57 -3.02556 -0.00119 -0.00016 -0.06310 -0.06330 -3.08886 D58 0.07084 -0.00033 0.00015 -0.01993 -0.01986 0.05098 D59 3.13656 0.00003 -0.00122 -0.01821 -0.01950 3.11707 D60 -0.05067 -0.00008 0.00071 0.00166 0.00217 -0.04850 D61 0.05046 0.00006 -0.00285 -0.03794 -0.04090 0.00956 D62 -3.13677 -0.00006 -0.00092 -0.01807 -0.01923 3.12718 D63 -3.10231 -0.00029 0.00176 0.00615 0.00777 -3.09453 D64 0.09196 -0.00013 -0.00012 -0.00895 -0.00912 0.08284 D65 0.08560 -0.00017 -0.00018 -0.01379 -0.01409 0.07151 D66 -3.00332 -0.00002 -0.00206 -0.02890 -0.03098 -3.03430 D67 -0.04205 0.00024 -0.00031 0.01047 0.01016 -0.03189 D68 3.04437 0.00008 0.00165 0.02622 0.02781 3.07219 D69 3.05976 0.00086 0.00066 0.05062 0.05113 3.11089 D70 -0.03566 -0.00001 0.00034 0.00637 0.00675 -0.02892 D71 0.06727 0.00005 0.00024 0.00583 0.00603 0.07331 D72 -3.12995 -0.00001 -0.00062 -0.00742 -0.00804 -3.13799 D73 -3.07206 0.00002 0.00134 0.01778 0.01912 -3.05294 D74 0.01390 -0.00005 0.00049 0.00452 0.00505 0.01894 D75 -0.00188 0.00028 -0.00110 0.00403 0.00293 0.00105 D76 3.13364 0.00018 -0.00067 0.00200 0.00133 3.13497 D77 -3.12880 0.00000 -0.00047 -0.00553 -0.00602 -3.13483 D78 0.00672 -0.00010 -0.00004 -0.00757 -0.00762 -0.00090 D79 -3.07846 -0.00008 0.00001 -0.00572 -0.00571 -3.08417 D80 0.06283 -0.00007 0.00002 -0.00517 -0.00515 0.05768 D81 0.06951 0.00003 -0.00044 -0.00353 -0.00397 0.06555 D82 -3.07238 0.00004 -0.00042 -0.00298 -0.00341 -3.07579 D83 -3.13940 0.00000 -0.00004 -0.00050 -0.00054 -3.13994 D84 0.00740 -0.00000 -0.00014 -0.00211 -0.00226 0.00514 D85 0.00250 -0.00001 -0.00005 -0.00105 -0.00110 0.00140 D86 -3.13389 -0.00001 -0.00016 -0.00266 -0.00282 -3.13671 D87 3.13984 -0.00001 0.00007 0.00059 0.00065 3.14049 D88 -0.00106 -0.00000 0.00008 0.00109 0.00118 0.00012 D89 -0.00205 -0.00000 0.00008 0.00112 0.00120 -0.00086 D90 3.14024 0.00001 0.00009 0.00163 0.00172 -3.14122 D91 -0.00110 0.00001 -0.00000 0.00024 0.00024 -0.00086 D92 -3.14082 0.00000 -0.00003 -0.00036 -0.00039 -3.14121 D93 3.13540 0.00001 0.00010 0.00184 0.00194 3.13734 D94 -0.00433 0.00001 0.00007 0.00124 0.00131 -0.00302 D95 -0.00078 0.00000 0.00004 0.00051 0.00055 -0.00023 D96 3.14145 0.00000 -0.00001 -0.00016 -0.00018 3.14128 D97 3.13895 0.00000 0.00006 0.00110 0.00116 3.14012 D98 -0.00200 0.00000 0.00002 0.00042 0.00044 -0.00156 D99 0.00122 -0.00001 -0.00001 -0.00044 -0.00045 0.00077 D100 -3.14105 -0.00000 -0.00002 -0.00036 -0.00039 -3.14144 D101 -3.14102 -0.00001 0.00004 0.00024 0.00027 -3.14074 D102 -0.00010 -0.00000 0.00002 0.00031 0.00034 0.00024 D103 0.00022 0.00001 -0.00005 -0.00038 -0.00043 -0.00021 D104 3.14110 -0.00000 -0.00006 -0.00089 -0.00095 3.14015 D105 -3.14070 0.00000 -0.00004 -0.00046 -0.00050 -3.14120 D106 0.00019 -0.00001 -0.00005 -0.00097 -0.00102 -0.00083 Item Value Threshold Converged? Maximum Force 0.004524 0.000002 NO RMS Force 0.000787 0.000001 NO Maximum Displacement 0.699107 0.000006 NO RMS Displacement 0.108508 0.000004 NO Predicted change in Energy=-1.399509D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.157962 5.330246 7.734225 2 9 0 -0.131737 7.511809 1.168982 3 9 0 2.627157 10.153286 5.071465 4 8 0 2.658171 5.893274 4.996227 5 1 0 1.719134 5.671020 4.968852 6 7 0 5.242026 6.016332 1.683333 7 7 0 4.967341 8.095748 2.535613 8 7 0 4.742678 7.152439 3.496327 9 7 0 1.839927 7.730736 8.736064 10 7 0 -0.005359 9.152206 15.998912 11 6 0 5.261701 7.365106 1.470801 12 6 0 4.909218 5.924425 2.967108 13 6 0 4.358250 7.520722 4.848410 14 6 0 2.836918 7.294878 5.107081 15 6 0 1.961876 8.104925 4.074691 16 6 0 1.263829 7.431317 3.065924 17 6 0 0.518895 8.178680 2.163161 18 6 0 0.398933 9.570847 2.264363 19 6 0 1.110573 10.254696 3.247602 20 6 0 1.876459 9.502918 4.103905 21 6 0 2.481476 7.817720 6.447486 22 6 0 2.144844 7.107544 7.582142 23 6 0 1.760012 5.505986 9.361592 24 6 0 1.627527 6.861199 9.735110 25 6 0 1.278458 7.340114 11.086373 26 6 0 1.120745 6.442187 12.157126 27 6 0 0.790334 6.906271 13.422684 28 6 0 0.613886 8.285635 13.631578 29 6 0 0.770078 9.194353 12.569066 30 6 0 1.099575 8.718146 11.309603 31 6 0 0.272724 8.769713 14.934504 32 1 0 5.505691 7.816130 0.518740 33 1 0 4.784530 5.022871 3.546079 34 1 0 1.311432 6.357121 2.948245 35 1 0 -0.284275 10.073372 1.580165 36 1 0 2.497307 8.895839 6.567422 37 1 0 1.633223 4.629797 9.980276 38 1 0 1.256123 5.377890 12.017718 39 1 0 0.671202 6.208061 14.241447 40 1 0 0.633994 10.256442 12.731554 41 1 0 1.219601 9.412572 10.488559 42 1 0 4.615872 8.564490 4.996290 43 1 0 4.916691 6.906936 5.554190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.287274 0.000000 3 F 5.529208 5.460611 0.000000 4 O 2.839690 5.005102 4.260789 0.000000 5 H 2.820636 4.610124 4.574466 0.965368 0.000000 6 N 6.826087 5.601638 5.952425 4.203180 4.829560 7 N 6.524276 5.311239 4.017520 4.029613 4.727663 8 N 5.287809 5.413465 3.995193 2.860134 3.674881 9 N 2.620529 7.822794 4.462932 4.246430 4.295218 10 N 9.359080 14.920914 11.284564 11.780241 11.694218 11 C 7.280408 5.403869 5.261136 4.623126 5.258904 12 C 5.536051 5.582498 5.245892 3.030761 3.774630 13 C 4.238795 5.805020 3.158611 2.358115 3.225033 14 C 3.350022 4.936456 2.866315 1.417298 1.976224 15 C 4.596682 3.630172 2.373170 2.495087 2.604293 16 C 5.196827 2.356368 3.645541 2.834756 2.631936 17 C 6.468143 1.362509 4.099033 4.222067 3.949790 18 C 7.141167 2.391884 3.630983 5.108012 4.926037 19 C 6.743665 3.658883 2.374192 4.947197 4.933876 20 C 5.538019 4.075676 1.386614 3.799584 3.931453 21 C 2.819199 5.897887 2.714687 2.416788 2.715850 22 C 1.783841 6.817248 3.976514 2.902570 3.012326 23 C 1.684509 8.644124 6.383926 4.473599 4.396028 24 C 2.574629 8.769085 5.795402 4.945312 4.913464 25 C 4.006244 10.018621 6.775843 6.409901 6.356424 26 C 4.676995 11.110900 8.139295 7.344621 7.254243 27 C 6.059111 12.303255 9.146577 8.690233 8.593939 28 C 6.774752 12.508839 8.989822 9.190853 9.115953 29 C 6.342967 11.558812 7.783464 8.474073 8.430767 30 C 5.037992 10.286086 6.580843 7.089981 7.062148 31 C 8.199273 13.828793 10.234118 10.617609 10.536044 32 H 8.333675 5.682960 5.871589 5.643903 6.224389 33 H 4.953172 6.001257 5.770808 2.716972 3.441080 34 H 4.967565 2.565505 4.544234 2.494613 2.172513 35 H 8.144583 2.598835 4.546648 6.148227 5.905722 36 H 3.766966 6.162026 1.958550 3.392628 3.682449 37 H 2.410545 9.437160 7.456089 5.242865 5.119170 38 H 4.377658 11.143376 8.540173 7.178627 7.070135 39 H 6.732381 13.161831 10.172469 9.461566 9.347063 40 H 7.180750 11.908502 7.915826 9.108777 9.080923 41 H 5.013208 9.606952 5.645775 6.679869 6.686995 42 H 4.898770 6.188394 2.546548 3.311796 4.094388 43 H 3.853452 6.714354 4.001721 2.537665 3.477711 6 7 8 9 10 6 N 0.000000 7 N 2.264024 0.000000 8 N 2.197052 1.365019 0.000000 9 N 8.015889 6.954102 6.017909 0.000000 10 N 15.566135 14.391117 13.522483 7.627229 0.000000 11 C 1.365558 1.324504 2.101754 8.039046 15.556402 12 C 1.329394 2.214545 1.347526 6.779687 14.296837 13 C 3.614134 2.459812 1.453116 4.636799 12.084556 14 C 4.375074 3.434026 2.499347 3.788599 11.408777 15 C 4.565107 3.376635 2.995763 4.677957 12.130698 16 C 4.442949 3.799829 3.516449 5.707191 13.108564 17 C 5.216699 4.464781 4.546520 6.719288 13.879863 18 C 6.035538 4.808310 5.121968 6.880798 13.746873 19 C 6.122056 4.476901 4.783101 6.084862 12.847439 20 C 5.416871 3.740751 3.756210 4.959723 12.048046 21 C 5.793340 4.643229 3.776900 2.378390 9.959665 22 C 6.751239 5.866045 4.841967 1.346431 8.924462 23 C 8.446333 7.974196 6.782951 2.312397 7.775955 24 C 8.866201 8.031888 6.979355 1.341381 6.866603 25 C 10.289774 9.343144 8.345349 2.447813 5.391187 26 C 11.263510 10.493049 9.414473 3.725755 4.834421 27 C 12.586577 11.721371 10.687104 4.872966 3.509174 28 C 13.012685 11.920950 11.002471 5.077120 2.595897 29 C 12.190051 10.931337 10.112644 4.240125 3.516663 30 C 10.822420 9.608844 8.761901 2.854155 4.837241 31 C 14.417650 13.275020 12.386604 6.477366 1.164729 32 H 2.159877 2.106131 3.144631 8.998307 16.486130 33 H 2.160114 3.239913 2.130561 6.552798 13.966656 34 H 4.143152 4.069245 3.564600 5.972016 13.411426 35 H 6.856400 5.692394 6.121584 7.823495 14.450834 36 H 6.299156 4.795487 4.184825 2.548062 9.761253 37 H 9.153426 8.862966 7.620632 3.347628 7.704616 38 H 11.094798 10.538984 9.376523 4.079946 5.629094 39 H 13.365457 12.611372 11.529370 5.830412 3.494912 40 H 12.699437 11.287325 10.573814 4.878259 3.507667 41 H 10.258965 8.889821 8.149330 2.506914 5.650867 42 H 4.226212 2.529462 2.063942 4.731482 11.948174 43 H 3.985292 3.244633 2.079748 4.502160 11.762654 11 12 13 14 15 11 C 0.000000 12 C 2.106832 0.000000 13 C 3.499812 2.528049 0.000000 14 C 4.371160 3.279032 1.559605 0.000000 15 C 4.268071 3.829902 2.585062 1.577246 0.000000 16 C 4.304856 3.945802 3.572211 2.580610 1.399510 17 C 4.861633 5.000294 4.731186 3.849806 2.396160 18 C 5.398291 5.842338 5.153300 4.382334 2.805174 19 C 5.360841 5.767117 4.537026 3.898519 2.455669 20 C 4.792008 4.826546 3.262311 2.608502 1.400904 21 C 5.718558 4.646669 2.483452 1.482022 2.445941 22 C 6.865102 5.508182 3.541634 2.576817 3.651090 23 C 8.830783 7.140169 5.583799 4.739275 5.894620 24 C 9.042121 7.579769 5.636635 4.803057 5.805083 25 C 10.407982 9.006057 6.959161 6.179222 7.086302 26 C 11.497689 9.953745 8.066102 7.305852 8.294453 27 C 12.769149 11.280439 9.307295 8.572559 9.497065 28 C 13.051209 11.736955 9.578590 8.865129 9.653176 29 C 12.111661 10.955479 8.676667 7.972519 8.646481 30 C 10.768288 9.587256 7.334834 6.596615 7.311877 31 C 14.426854 13.145772 10.953575 10.262967 11.010482 32 H 1.081376 3.151006 4.488868 5.333566 5.028600 33 H 3.165523 1.078682 2.849043 3.375194 4.212585 34 H 4.336300 3.623762 3.774612 2.804830 2.178711 35 H 6.172886 6.790416 6.224989 5.468182 3.891354 36 H 5.996713 5.254415 2.882543 2.193400 2.669445 37 H 9.646706 7.848104 6.489936 5.683272 6.860063 38 H 11.455616 9.775343 8.100240 7.343749 8.427721 39 H 13.619869 12.047902 10.175782 9.450299 10.422421 40 H 12.513196 11.506013 9.137735 8.470911 9.018513 41 H 10.092108 9.074837 6.726179 6.005052 6.587762 42 H 3.779510 3.342690 1.085214 2.188348 2.846795 43 H 4.123471 2.767377 1.089364 2.162374 3.514972 16 17 18 19 20 16 C 0.000000 17 C 1.388690 0.000000 18 C 2.442976 1.400986 0.000000 19 C 2.833366 2.415769 1.393140 0.000000 20 C 2.396716 2.713499 2.360426 1.372956 0.000000 21 C 3.614821 4.726252 4.990887 4.249410 2.949290 22 C 4.612726 5.758159 6.115131 5.455503 4.231781 23 C 6.602161 7.778243 8.291338 7.768712 6.605474 24 C 6.703384 7.765259 8.041374 7.339675 6.225039 25 C 8.020981 8.994657 9.142078 8.364766 7.334179 26 C 9.145972 10.161544 10.400783 9.690973 8.648326 27 C 10.380864 11.334441 11.478731 10.716660 9.734571 28 C 10.620043 11.469309 11.441658 10.580683 9.687745 29 C 9.677903 10.458373 10.318256 9.387756 8.542730 30 C 8.345127 9.180720 9.112319 8.207129 7.289821 31 C 11.984857 12.787382 12.696071 11.810625 10.973214 32 H 4.962825 5.263431 5.674964 5.719297 5.373080 33 H 4.292610 5.483360 6.446731 6.399926 5.370183 34 H 1.081671 2.136013 3.410042 3.914212 3.398653 35 H 3.403610 2.138884 1.089694 2.181473 3.370973 36 H 3.990837 4.881183 4.834782 3.845872 2.612070 37 H 7.469487 8.656997 9.245148 8.788718 7.637945 38 H 9.184292 10.271330 10.650990 10.035903 8.945898 39 H 11.257881 12.238935 12.443191 11.723180 10.727464 40 H 10.089719 10.771318 10.492253 9.495919 8.749163 41 H 7.682632 8.445456 8.266556 7.290577 6.418990 42 H 4.030705 4.996068 5.124329 4.266360 3.030079 43 H 4.450825 5.697106 6.191084 5.569056 4.252700 21 22 23 24 25 21 C 0.000000 22 C 1.380259 0.000000 23 C 3.789015 2.424773 0.000000 24 C 3.528829 2.227908 1.411973 0.000000 25 C 4.816081 3.617230 2.563355 1.475507 0.000000 26 C 6.028571 4.735183 3.016645 2.509693 1.406292 27 C 7.234921 5.998928 4.403810 3.781683 2.425867 28 C 7.437608 6.350386 5.222340 4.270708 2.795306 29 C 6.503672 5.578008 4.987174 3.769633 2.427969 30 C 5.134257 4.192921 3.814301 2.491187 1.407410 31 C 8.821245 7.766909 6.627314 5.701896 4.226508 32 H 6.655518 7.854237 9.877394 10.044577 11.391706 33 H 4.640410 5.253914 6.572769 7.186809 8.632392 34 H 3.968254 4.767674 6.485112 6.812896 8.197347 35 H 6.035575 7.121831 9.251526 8.970852 10.014032 36 H 1.084885 2.086117 4.454446 3.864004 4.932220 37 H 4.833528 3.485977 1.080071 2.244837 2.948750 38 H 6.203365 4.843125 2.706532 2.747443 2.172147 39 H 8.161735 6.879465 5.048901 4.652765 3.406581 40 H 6.989283 6.222112 5.932233 4.636104 3.409828 41 H 4.523953 3.823151 4.101647 2.691392 2.157760 42 H 2.686872 3.862033 6.047003 5.855580 7.051705 43 H 2.749141 3.440345 5.140388 5.319848 6.635468 26 27 28 29 30 26 C 0.000000 27 C 1.387870 0.000000 28 C 2.414377 1.406206 0.000000 29 C 2.804831 2.442210 1.406803 0.000000 30 C 2.428730 2.800648 2.411333 1.386214 0.000000 31 C 3.721606 2.454778 1.431203 2.454175 3.718367 32 H 12.512694 13.768595 14.003454 13.020595 11.690604 33 H 9.465089 10.818878 11.391101 10.720606 9.354478 34 H 9.211248 10.501761 10.878389 10.045057 8.690894 35 H 11.270834 12.305713 12.216352 11.074308 9.920365 36 H 6.257805 7.339397 7.336343 6.252373 4.947071 37 H 2.878553 4.212240 5.266517 5.318084 4.332030 38 H 1.081891 2.127637 3.387033 3.886593 3.418075 39 H 2.145064 1.082619 2.165996 3.424116 3.883264 40 H 3.887857 3.424287 2.166685 1.083030 2.145942 41 H 3.408383 3.882641 3.393441 2.139673 1.082010 42 H 8.246069 9.401518 9.521651 8.516678 7.228130 43 H 7.630463 8.884820 9.255222 8.463756 7.139722 31 32 33 34 35 31 C 0.000000 32 H 15.365791 0.000000 33 H 12.809819 4.181765 0.000000 34 H 12.270694 5.061918 3.768294 0.000000 35 H 13.429377 6.304401 7.420591 4.269479 0.000000 36 H 8.658681 6.841250 5.418467 4.577098 5.830653 37 H 6.598048 10.708380 7.175245 7.248218 10.191722 38 H 4.580303 12.499213 9.183918 9.122351 11.548285 39 H 2.683501 14.637994 11.520202 11.312318 13.272590 40 H 2.682138 13.373160 11.357384 10.553520 11.190631 41 H 4.590890 10.968887 8.954118 8.136372 9.058575 42 H 10.847726 4.626043 3.830748 4.470603 6.161012 43 H 10.631400 5.150661 2.756751 4.482314 7.271124 36 37 38 39 40 36 H 0.000000 37 H 5.531124 0.000000 38 H 6.604712 2.202956 0.000000 39 H 8.333635 4.644780 2.444645 0.000000 40 H 6.581771 6.342485 4.969594 4.320943 0.000000 41 H 4.156304 4.827460 4.314894 4.965259 2.466998 42 H 2.658301 7.015563 8.410873 10.324055 8.862977 43 H 3.291777 5.962950 7.583860 9.694382 9.004180 41 42 43 41 H 0.000000 42 H 6.512981 0.000000 43 H 6.655425 1.774607 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): 0.3144089 0.0581425 0.0545877 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2789.9117324502 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.10D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41437.chk" B after Tr= 0.019897 0.008143 -0.004795 Rot= 0.999999 -0.000521 0.000178 -0.001055 Ang= -0.14 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37892748. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2744 2510. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2853 1268. Error on total polarization charges = 0.01037 SCF Done: E(RB3LYP) = -1754.74939705 A.U. after 15 cycles NFock= 15 Conv=0.53D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000473293 -0.000485585 -0.002533002 2 9 -0.000105698 0.002026308 0.002530411 3 9 0.004790482 0.005084292 -0.003484743 4 8 0.003804825 0.000872282 0.000143120 5 1 -0.004599409 0.001058313 -0.001031349 6 7 -0.000394700 -0.002311713 0.001796083 7 7 -0.000797037 0.004058255 0.001434965 8 7 0.001292612 0.003676940 -0.000559624 9 7 -0.000574447 -0.002352302 0.001945289 10 7 0.000462452 -0.000201596 -0.001872771 11 6 -0.001305755 -0.003517668 0.006042514 12 6 0.002161300 -0.000527898 -0.006307424 13 6 -0.001037503 -0.000771151 -0.004854623 14 6 -0.001818873 0.004309229 -0.000518720 15 6 0.000304077 0.000616220 0.001648092 16 6 -0.000032807 -0.000624083 0.000318892 17 6 0.000089184 0.001516668 -0.002818474 18 6 0.000462309 -0.001365582 -0.001750421 19 6 -0.001629340 -0.003932739 -0.001257882 20 6 -0.000968047 -0.001903902 0.001171553 21 6 -0.000245940 -0.002705130 0.005250432 22 6 0.001981270 0.001911705 -0.003686848 23 6 -0.001117327 -0.000032780 0.003587816 24 6 -0.000276327 -0.000042416 0.000818270 25 6 0.000222485 -0.000784050 -0.000629277 26 6 -0.000237991 0.002696895 -0.000319102 27 6 0.000104929 0.001970439 -0.001273993 28 6 -0.000263713 0.000753886 0.000851320 29 6 0.000172759 -0.003017469 0.000470957 30 6 0.000334934 -0.001466088 -0.000628001 31 6 -0.000824341 0.000079910 0.003504981 32 1 -0.000141782 -0.000026280 0.000116318 33 1 -0.000097936 -0.001043250 -0.000572703 34 1 0.000726742 -0.000823325 0.000166738 35 1 -0.000196203 0.000092835 -0.000121982 36 1 -0.001114983 -0.003208541 0.000566554 37 1 -0.000308503 0.000022339 0.001020323 38 1 0.000308135 -0.001108243 -0.000571919 39 1 -0.000269085 0.000156805 0.001177499 40 1 -0.000231395 0.000458245 0.000783019 41 1 0.000342095 -0.000199609 -0.001301113 42 1 -0.000209964 0.002137029 -0.000463780 43 1 0.000765228 -0.001047193 0.001212607 ------------------------------------------------------------------- Cartesian Forces: Max 0.006307424 RMS 0.001972865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012487483 RMS 0.002346801 Search for a local minimum. Step number 3 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 2.08D-03 DEPred=-1.40D-03 R=-1.49D+00 Trust test=-1.49D+00 RLast= 4.62D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00817 0.01013 0.01077 0.01079 Eigenvalues --- 0.01358 0.01390 0.01458 0.01497 0.01601 Eigenvalues --- 0.01649 0.01668 0.01734 0.01758 0.01869 Eigenvalues --- 0.01960 0.02020 0.02021 0.02051 0.02085 Eigenvalues --- 0.02092 0.02128 0.02129 0.02134 0.02141 Eigenvalues --- 0.02160 0.02162 0.02165 0.02170 0.02237 Eigenvalues --- 0.02246 0.02261 0.02387 0.02398 0.02451 Eigenvalues --- 0.02489 0.03305 0.04334 0.05465 0.06597 Eigenvalues --- 0.06902 0.07312 0.09296 0.11281 0.12806 Eigenvalues --- 0.15993 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16013 0.16080 Eigenvalues --- 0.16318 0.17000 0.19456 0.22001 0.22040 Eigenvalues --- 0.22136 0.22973 0.23483 0.23534 0.23664 Eigenvalues --- 0.23818 0.24072 0.24614 0.24967 0.24992 Eigenvalues --- 0.24994 0.24998 0.24999 0.24999 0.25000 Eigenvalues --- 0.25421 0.26197 0.26710 0.27610 0.31075 Eigenvalues --- 0.33220 0.34351 0.34680 0.34993 0.34997 Eigenvalues --- 0.35122 0.35353 0.35386 0.35406 0.35541 Eigenvalues --- 0.35621 0.35807 0.35871 0.35932 0.36275 Eigenvalues --- 0.38631 0.40560 0.41100 0.41206 0.41929 Eigenvalues --- 0.42504 0.42945 0.43807 0.44777 0.44896 Eigenvalues --- 0.45731 0.45905 0.46074 0.46267 0.47087 Eigenvalues --- 0.47700 0.48051 0.50124 0.50504 0.51064 Eigenvalues --- 0.52462 0.52967 0.53252 0.54505 0.55346 Eigenvalues --- 0.58404 0.61956 1.25641 RFO step: Lambda=-6.69913059D-04 EMin= 2.29968658D-03 Quartic linear search produced a step of -0.71171. Iteration 1 RMS(Cart)= 0.08637110 RMS(Int)= 0.00373733 Iteration 2 RMS(Cart)= 0.00604703 RMS(Int)= 0.00005349 Iteration 3 RMS(Cart)= 0.00002643 RMS(Int)= 0.00005161 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37097 0.00158 0.01171 -0.00674 0.00497 3.37594 R2 3.18326 0.00438 0.02325 -0.01077 0.01248 3.19574 R3 2.57477 -0.00279 -0.01240 0.00643 -0.00597 2.56880 R4 2.62032 0.00255 -0.01683 0.01364 -0.00318 2.61714 R5 1.82428 0.00426 0.00577 -0.00066 0.00511 1.82939 R6 2.67831 -0.00174 0.00741 -0.00836 -0.00095 2.67736 R7 2.58053 -0.00042 -0.00026 -0.00050 -0.00075 2.57978 R8 2.51219 -0.00567 -0.00731 -0.00042 -0.00774 2.50445 R9 2.57951 -0.00279 0.00017 -0.00364 -0.00347 2.57604 R10 2.50295 -0.00015 -0.00122 0.00068 -0.00053 2.50242 R11 2.54646 0.00408 0.00696 -0.00063 0.00632 2.55277 R12 2.74599 -0.00171 -0.00584 0.00222 -0.00363 2.74237 R13 2.54439 0.00200 -0.00527 0.00576 0.00049 2.54488 R14 2.53484 0.00085 0.00817 -0.00490 0.00327 2.53811 R15 2.20102 -0.00189 -0.00109 0.00001 -0.00108 2.19994 R16 2.04350 -0.00015 0.00037 -0.00075 -0.00038 2.04312 R17 2.03841 0.00058 0.00154 -0.00036 0.00119 2.03960 R18 2.94723 0.00069 -0.00296 0.00490 0.00194 2.94917 R19 2.05076 0.00194 0.00302 -0.00095 0.00207 2.05283 R20 2.05860 0.00177 0.00397 -0.00020 0.00377 2.06237 R21 2.98056 0.00079 0.00103 -0.00194 -0.00090 2.97966 R22 2.80062 0.00407 0.00076 0.00261 0.00337 2.80399 R23 2.64469 0.00178 0.00145 0.00146 0.00298 2.64767 R24 2.64732 0.00212 -0.00096 0.00054 -0.00045 2.64688 R25 2.62424 0.00079 0.00220 -0.00103 0.00127 2.62551 R26 2.04406 0.00083 0.00125 -0.00008 0.00117 2.04523 R27 2.64748 -0.00442 0.00201 -0.00681 -0.00478 2.64270 R28 2.63265 -0.00149 -0.01751 0.01118 -0.00639 2.62626 R29 2.05922 0.00024 -0.00124 0.00116 -0.00008 2.05914 R30 2.59451 0.00122 -0.00759 0.00661 -0.00107 2.59344 R31 2.60831 0.00187 0.00698 -0.00298 0.00399 2.61230 R32 2.05014 -0.00314 -0.00112 -0.00114 -0.00226 2.04788 R33 2.66824 -0.00099 -0.01356 0.00857 -0.00500 2.66324 R34 2.04104 0.00060 0.00072 0.00035 0.00107 2.04211 R35 2.78830 -0.00007 0.00076 -0.00062 0.00014 2.78844 R36 2.65751 -0.00079 -0.00102 -0.00017 -0.00119 2.65632 R37 2.65962 -0.00179 -0.00125 -0.00139 -0.00264 2.65698 R38 2.62269 0.00156 0.00037 0.00165 0.00202 2.62471 R39 2.04448 0.00120 0.00299 -0.00046 0.00254 2.04702 R40 2.65734 -0.00145 -0.00067 -0.00137 -0.00204 2.65530 R41 2.04585 0.00082 0.00197 -0.00025 0.00172 2.04757 R42 2.65847 -0.00080 -0.00126 -0.00007 -0.00134 2.65713 R43 2.70458 0.00153 0.00143 0.00103 0.00246 2.70704 R44 2.61957 0.00202 0.00169 0.00120 0.00289 2.62246 R45 2.04663 0.00060 0.00177 -0.00047 0.00131 2.04794 R46 2.04470 0.00090 0.00147 0.00029 0.00177 2.04647 A1 1.54748 0.00170 -0.00067 0.00442 0.00372 1.55120 A2 1.93112 -0.00368 -0.01713 0.00139 -0.01574 1.91537 A3 1.79486 -0.00245 -0.00110 -0.00837 -0.00947 1.78539 A4 1.79382 -0.00424 -0.00259 -0.00978 -0.01236 1.78146 A5 1.91030 0.00133 -0.00143 0.00560 0.00416 1.91446 A6 2.12148 -0.00265 -0.00645 -0.00117 -0.00762 2.11387 A7 2.25118 0.00131 0.00778 -0.00431 0.00348 2.25465 A8 1.95425 0.00308 0.00530 0.00265 0.00791 1.96216 A9 2.00042 0.00471 0.00388 0.01097 0.01486 2.01528 A10 2.15584 -0.00231 -0.00241 -0.00493 -0.00735 2.14849 A11 2.12688 -0.00240 -0.00144 -0.00607 -0.00752 2.11936 A12 1.92537 0.00065 0.00123 0.00157 0.00279 1.92817 A13 2.22061 -0.00135 -0.00320 -0.00261 -0.00580 2.21481 A14 2.13718 0.00071 0.00198 0.00104 0.00302 2.14020 A15 1.95593 0.00323 0.00889 0.00060 0.00950 1.96544 A16 1.88363 -0.00131 -0.00514 -0.00058 -0.00574 1.87789 A17 1.90119 -0.00063 0.00449 -0.00481 -0.00033 1.90087 A18 1.92649 -0.00139 -0.00598 0.00192 -0.00405 1.92244 A19 1.88705 -0.00067 -0.00363 0.00164 -0.00195 1.88510 A20 1.90915 0.00076 0.00144 0.00115 0.00260 1.91175 A21 1.82684 0.00446 0.00211 -0.00181 0.00040 1.82724 A22 1.96788 -0.00407 -0.01306 -0.00290 -0.01589 1.95199 A23 1.97075 -0.00539 -0.00884 -0.01003 -0.01877 1.95198 A24 1.93718 -0.00416 -0.00567 0.00786 0.00211 1.93929 A25 1.91014 -0.00011 0.01623 -0.00267 0.01343 1.92357 A26 1.85226 0.00886 0.00934 0.00945 0.01866 1.87092 A27 2.09592 -0.01054 -0.00100 -0.00852 -0.00950 2.08642 A28 2.13258 0.01249 -0.00685 0.01619 0.00936 2.14193 A29 2.05436 -0.00198 0.00703 -0.00749 -0.00030 2.05406 A30 2.06815 0.00239 0.00884 -0.00254 0.00655 2.07471 A31 2.13466 -0.00181 -0.00363 0.00207 -0.00162 2.13305 A32 2.07984 -0.00056 -0.00582 0.00084 -0.00504 2.07480 A33 2.05680 0.00121 0.00575 -0.00127 0.00437 2.06117 A34 2.09230 -0.00115 -0.00088 -0.00179 -0.00277 2.08953 A35 2.13384 -0.00008 -0.00533 0.00290 -0.00229 2.13155 A36 2.08866 -0.00155 -0.02383 0.01374 -0.01009 2.07857 A37 2.05623 0.00077 0.01340 -0.00831 0.00512 2.06134 A38 2.13772 0.00078 0.00993 -0.00537 0.00459 2.14231 A39 2.04469 0.00464 0.05006 -0.02801 0.02187 2.06656 A40 2.03711 0.00696 0.01735 -0.00525 0.01202 2.04913 A41 2.07189 -0.00351 0.01989 -0.01685 0.00297 2.07486 A42 2.17418 -0.00345 -0.03787 0.02207 -0.01599 2.15818 A43 2.24015 -0.00295 0.00033 -0.00531 -0.00497 2.23518 A44 2.03429 0.00268 0.00317 0.00089 0.00406 2.03836 A45 2.00865 0.00027 -0.00344 0.00443 0.00099 2.00964 A46 1.97115 -0.00337 -0.00462 -0.00339 -0.00801 1.96314 A47 2.19067 0.00111 0.00054 0.00029 0.00084 2.19150 A48 2.11953 0.00228 0.00456 0.00311 0.00768 2.12722 A49 1.95828 -0.00125 -0.00405 0.00012 -0.00397 1.95431 A50 2.09034 0.00152 0.00450 0.00091 0.00541 2.09575 A51 2.23455 -0.00027 -0.00051 -0.00094 -0.00144 2.23310 A52 1.99358 -0.00016 0.00398 -0.00369 0.00026 1.99384 A53 2.10497 -0.00057 -0.00756 0.00467 -0.00288 2.10209 A54 2.18461 0.00073 0.00359 -0.00103 0.00257 2.18718 A55 2.11364 0.00220 0.00533 0.00100 0.00633 2.11997 A56 2.08647 -0.00098 -0.00083 -0.00150 -0.00234 2.08414 A57 2.08307 -0.00122 -0.00450 0.00051 -0.00399 2.07908 A58 2.10307 0.00083 0.00293 -0.00033 0.00260 2.10567 A59 2.11295 -0.00087 -0.00440 0.00081 -0.00360 2.10935 A60 2.06717 0.00004 0.00147 -0.00048 0.00099 2.06816 A61 2.08672 0.00088 0.00299 -0.00024 0.00275 2.08947 A62 2.09459 0.00048 0.00260 0.00021 0.00281 2.09740 A63 2.10187 -0.00136 -0.00559 0.00003 -0.00556 2.09632 A64 2.10306 -0.00207 -0.00694 0.00046 -0.00648 2.09658 A65 2.09085 0.00060 0.00217 0.00018 0.00236 2.09321 A66 2.08928 0.00147 0.00477 -0.00064 0.00412 2.09340 A67 2.08369 0.00151 0.00504 -0.00022 0.00483 2.08851 A68 2.10156 -0.00149 -0.00586 0.00009 -0.00577 2.09579 A69 2.09794 -0.00001 0.00082 0.00012 0.00094 2.09889 A70 2.10677 0.00008 0.00047 -0.00017 0.00030 2.10707 A71 2.08741 -0.00108 -0.00577 0.00076 -0.00501 2.08240 A72 2.08900 0.00101 0.00530 -0.00058 0.00472 2.09372 A73 3.13116 0.00098 0.01058 -0.00677 0.00381 3.13497 A74 3.14098 0.00003 0.00051 -0.00073 -0.00022 3.14076 D1 -0.00686 0.00001 -0.00444 0.01764 0.01318 0.00632 D2 3.07016 0.00049 0.00508 0.01800 0.02305 3.09321 D3 0.00317 -0.00005 0.00354 -0.01919 -0.01569 -0.01252 D4 3.13957 -0.00002 -0.00228 -0.00240 -0.00467 3.13491 D5 -2.94704 0.00202 0.01359 -0.00324 0.01036 -2.93667 D6 -0.83949 -0.00243 0.00096 0.00356 0.00448 -0.83500 D7 1.25986 0.00223 -0.00260 0.00646 0.00388 1.26374 D8 0.00250 -0.00003 -0.00180 0.00563 0.00385 0.00635 D9 3.13371 0.00011 0.00122 0.00131 0.00254 3.13625 D10 -0.00328 0.00001 -0.00016 -0.00144 -0.00159 -0.00486 D11 -3.13871 -0.00015 -0.00446 -0.00072 -0.00516 3.13932 D12 -0.00140 -0.00004 -0.00283 0.00590 0.00304 0.00163 D13 -3.12210 -0.00005 0.00133 0.00049 0.00184 -3.12026 D14 -0.00071 0.00005 0.00290 -0.00722 -0.00433 -0.00504 D15 -3.13211 -0.00009 -0.00005 -0.00299 -0.00304 -3.13515 D16 0.00310 0.00003 0.00196 -0.00284 -0.00089 0.00221 D17 3.13888 0.00017 0.00601 -0.00354 0.00246 3.14134 D18 3.12178 -0.00002 -0.00291 0.00315 0.00026 3.12204 D19 -0.02562 0.00012 0.00114 0.00245 0.00361 -0.02201 D20 1.80173 -0.00056 -0.00401 0.00159 -0.00241 1.79933 D21 -0.32302 0.00002 0.00138 -0.00079 0.00059 -0.32244 D22 -2.39419 0.00021 0.00010 0.00084 0.00091 -2.39328 D23 -1.31451 -0.00056 0.00126 -0.00511 -0.00383 -1.31834 D24 2.84392 0.00002 0.00665 -0.00749 -0.00083 2.84308 D25 0.77275 0.00021 0.00537 -0.00586 -0.00051 0.77224 D26 0.00873 0.00005 0.00414 -0.01083 -0.00672 0.00201 D27 -3.07126 -0.00037 -0.00483 -0.01106 -0.01591 -3.08717 D28 -0.00637 -0.00011 -0.00146 -0.00403 -0.00550 -0.01187 D29 -3.14068 -0.00008 -0.00257 0.00293 0.00033 -3.14036 D30 1.12669 0.00027 0.00267 -0.00467 -0.00197 1.12472 D31 -1.00109 0.00469 0.02008 -0.00437 0.01571 -0.98538 D32 -3.03972 -0.00361 0.00200 -0.01894 -0.01697 -3.05669 D33 -3.05648 -0.00019 -0.00208 -0.00369 -0.00573 -3.06221 D34 1.09891 0.00424 0.01533 -0.00340 0.01196 1.11087 D35 -0.93971 -0.00407 -0.00274 -0.01796 -0.02073 -0.96044 D36 -0.96883 -0.00049 -0.00600 -0.00015 -0.00613 -0.97496 D37 -3.09662 0.00394 0.01141 0.00015 0.01156 -3.08506 D38 1.14794 -0.00437 -0.00666 -0.01442 -0.02113 1.12681 D39 -0.14856 0.00195 0.10825 -0.00250 0.10572 -0.04283 D40 3.02113 0.00348 0.13054 -0.00966 0.12095 -3.14110 D41 1.89468 0.00218 0.09899 -0.00141 0.09746 1.99214 D42 -1.21881 0.00372 0.12128 -0.00856 0.11269 -1.10613 D43 -2.31468 0.00508 0.12106 0.00529 0.12635 -2.18832 D44 0.85501 0.00662 0.14335 -0.00187 0.14158 0.99660 D45 0.12280 0.00161 0.00918 -0.01123 -0.00202 0.12078 D46 -3.03432 0.00181 0.01860 -0.01017 0.00846 -3.02587 D47 -1.90450 -0.00061 0.00150 -0.00125 0.00027 -1.90422 D48 1.22156 -0.00041 0.01093 -0.00018 0.01075 1.23232 D49 2.28714 -0.00068 -0.00625 -0.01457 -0.02086 2.26628 D50 -0.86999 -0.00048 0.00317 -0.01350 -0.01038 -0.88037 D51 -3.12575 0.00016 0.01007 -0.00112 0.00893 -3.11682 D52 -0.01937 0.00067 -0.00572 0.01122 0.00547 -0.01390 D53 -0.01101 -0.00107 -0.01170 0.00609 -0.00537 -0.01639 D54 3.09536 -0.00056 -0.02749 0.01843 -0.00883 3.08653 D55 0.02528 0.00396 0.02301 0.01284 0.03593 0.06120 D56 -3.11807 -0.00102 -0.00791 -0.00323 -0.01112 -3.12919 D57 -3.08886 0.00560 0.04505 0.00588 0.05104 -3.03782 D58 0.05098 0.00062 0.01413 -0.01020 0.00399 0.05497 D59 3.11707 0.00127 0.01387 0.01023 0.02418 3.14124 D60 -0.04850 0.00046 -0.00154 0.00293 0.00149 -0.04701 D61 0.00956 0.00080 0.02911 -0.00174 0.02745 0.03702 D62 3.12718 -0.00001 0.01369 -0.00904 0.00477 3.13195 D63 -3.09453 -0.00042 -0.00553 -0.01469 -0.02012 -3.11465 D64 0.08284 -0.00062 0.00649 -0.01665 -0.01011 0.07273 D65 0.07151 0.00037 0.01003 -0.00725 0.00284 0.07434 D66 -3.03430 0.00018 0.02205 -0.00921 0.01284 -3.02146 D67 -0.03189 -0.00074 -0.00723 0.00316 -0.00405 -0.03594 D68 3.07219 -0.00054 -0.01980 0.00519 -0.01455 3.05763 D69 3.11089 -0.00488 -0.03639 -0.01092 -0.04712 3.06377 D70 -0.02892 0.00018 -0.00480 0.00545 0.00057 -0.02835 D71 0.07331 -0.00020 -0.00429 0.00066 -0.00363 0.06968 D72 -3.13799 0.00013 0.00572 0.00080 0.00654 -3.13145 D73 -3.05294 -0.00041 -0.01361 -0.00037 -0.01399 -3.06693 D74 0.01894 -0.00009 -0.00359 -0.00023 -0.00382 0.01512 D75 0.00105 0.00009 -0.00208 0.01789 0.01580 0.01685 D76 3.13497 0.00006 -0.00095 0.01059 0.00962 -3.13859 D77 -3.13483 0.00006 0.00429 -0.00062 0.00368 -3.13115 D78 -0.00090 0.00002 0.00542 -0.00791 -0.00250 -0.00340 D79 -3.08417 0.00000 0.00407 -0.00697 -0.00290 -3.08707 D80 0.05768 -0.00002 0.00367 -0.00681 -0.00314 0.05455 D81 0.06555 0.00004 0.00282 0.00080 0.00362 0.06916 D82 -3.07579 0.00002 0.00242 0.00096 0.00338 -3.07240 D83 -3.13994 -0.00000 0.00039 -0.00019 0.00020 -3.13974 D84 0.00514 0.00003 0.00161 -0.00051 0.00110 0.00625 D85 0.00140 0.00002 0.00078 -0.00035 0.00043 0.00183 D86 -3.13671 0.00005 0.00200 -0.00067 0.00133 -3.13537 D87 3.14049 -0.00001 -0.00046 -0.00016 -0.00062 3.13987 D88 0.00012 -0.00000 -0.00084 0.00035 -0.00049 -0.00038 D89 -0.00086 -0.00003 -0.00085 0.00000 -0.00085 -0.00170 D90 -3.14122 -0.00002 -0.00123 0.00051 -0.00072 3.14124 D91 -0.00086 0.00000 -0.00017 0.00036 0.00019 -0.00067 D92 -3.14121 0.00001 0.00027 0.00008 0.00035 -3.14086 D93 3.13734 -0.00003 -0.00138 0.00067 -0.00070 3.13663 D94 -0.00302 -0.00002 -0.00093 0.00039 -0.00054 -0.00355 D95 -0.00023 -0.00002 -0.00039 -0.00002 -0.00041 -0.00064 D96 3.14128 -0.00000 0.00013 -0.00006 0.00007 3.14134 D97 3.14012 -0.00002 -0.00083 0.00026 -0.00057 3.13955 D98 -0.00156 -0.00001 -0.00031 0.00022 -0.00009 -0.00166 D99 0.00077 0.00000 0.00032 -0.00032 -0.00000 0.00076 D100 -3.14144 0.00001 0.00027 -0.00005 0.00023 -3.14121 D101 -3.14074 -0.00001 -0.00020 -0.00028 -0.00048 -3.14122 D102 0.00024 -0.00001 -0.00024 -0.00001 -0.00025 -0.00001 D103 -0.00021 0.00002 0.00031 0.00033 0.00064 0.00042 D104 3.14015 0.00001 0.00068 -0.00017 0.00050 3.14065 D105 -3.14120 0.00002 0.00035 0.00005 0.00041 -3.14079 D106 -0.00083 0.00001 0.00073 -0.00045 0.00027 -0.00056 Item Value Threshold Converged? Maximum Force 0.012487 0.000002 NO RMS Force 0.002347 0.000001 NO Maximum Displacement 0.552344 0.000006 NO RMS Displacement 0.088027 0.000004 NO Predicted change in Energy=-9.395403D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.172769 5.354316 7.718897 2 9 0 -0.339779 7.418668 1.364663 3 9 0 2.875580 10.220248 4.779177 4 8 0 2.669055 5.946178 5.019581 5 1 0 1.722086 5.746471 4.996542 6 7 0 5.253624 6.020692 1.685226 7 7 0 4.982335 8.115808 2.527111 8 7 0 4.760684 7.176213 3.489552 9 7 0 1.861559 7.736476 8.754895 10 7 0 -0.040838 9.114598 16.013398 11 6 0 5.268640 7.368971 1.471730 12 6 0 4.925670 5.941536 2.966865 13 6 0 4.381630 7.558138 4.837300 14 6 0 2.860626 7.346682 5.115521 15 6 0 1.977709 8.132385 4.071812 16 6 0 1.178847 7.420058 3.167678 17 6 0 0.429343 8.125554 2.234488 18 6 0 0.403963 9.523456 2.204408 19 6 0 1.219708 10.233066 3.077587 20 6 0 1.990263 9.529203 3.968808 21 6 0 2.509487 7.860872 6.462367 22 6 0 2.171370 7.136124 7.589916 23 6 0 1.741989 5.505075 9.347258 24 6 0 1.628978 6.853802 9.740158 25 6 0 1.272296 7.320976 11.093620 26 6 0 1.087820 6.419368 12.156147 27 6 0 0.750086 6.877689 13.423043 28 6 0 0.591846 8.255976 13.645897 29 6 0 0.775457 9.167102 12.590797 30 6 0 1.112631 8.697912 11.329046 31 6 0 0.243268 8.733687 14.950638 32 1 0 5.507035 7.812638 0.515036 33 1 0 4.800243 5.041560 3.549289 34 1 0 1.152937 6.338241 3.148800 35 1 0 -0.292172 10.009670 1.521522 36 1 0 2.519864 8.936675 6.592456 37 1 0 1.594046 4.622028 9.952335 38 1 0 1.209385 5.353272 12.007624 39 1 0 0.610397 6.175938 14.236719 40 1 0 0.653574 10.229996 12.763582 41 1 0 1.254346 9.395293 10.512746 42 1 0 4.644098 8.604092 4.968301 43 1 0 4.942546 6.949298 5.548460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.137978 0.000000 3 F 5.728279 5.463176 0.000000 4 O 2.807651 4.957795 4.285804 0.000000 5 H 2.787135 4.498674 4.625200 0.968072 0.000000 6 N 6.807415 5.774362 5.732704 4.219416 4.848893 7 N 6.517219 5.492011 3.733481 4.033729 4.726634 8 N 5.282421 5.530702 3.805640 2.868604 3.680796 9 N 2.616262 7.717669 4.796217 4.220164 4.254973 10 N 9.372220 14.749609 11.659145 11.757823 11.654325 11 C 7.257433 5.609661 4.979530 4.622708 5.256885 12 C 5.523143 5.698590 5.078850 3.050570 3.797446 13 C 4.247293 5.862625 3.059149 2.358931 3.221905 14 C 3.349662 4.931198 2.893221 1.416798 1.967512 15 C 4.588784 3.634391 2.380275 2.481074 2.571585 16 C 5.095955 2.357348 3.649233 2.796889 2.537862 17 C 6.387334 1.359350 4.104542 4.186017 3.867836 18 C 7.135824 2.385048 3.636461 5.084561 4.878429 19 C 6.800903 3.645126 2.374340 4.924363 4.905537 20 C 5.614815 4.082281 1.384929 3.795122 3.929021 21 C 2.824016 5.856658 2.921268 2.402737 2.690601 22 C 1.786471 6.718591 4.231782 2.875810 2.976337 23 C 1.691112 8.468613 6.662225 4.447787 4.357453 24 C 2.574813 8.622296 6.123586 4.918270 4.872037 25 C 4.008411 9.862096 7.130813 6.382395 6.313141 26 C 4.690484 10.931275 8.488961 7.324943 7.219074 27 C 6.073053 12.119612 9.508251 8.669967 8.557474 28 C 6.785888 12.344947 9.364429 9.168604 9.076696 29 C 6.342336 11.416078 8.157269 8.442948 8.382692 30 C 5.033558 10.150610 6.951710 7.057184 7.013063 31 C 8.212259 13.661915 10.611199 10.596251 10.497352 32 H 8.310011 5.921344 5.559140 5.641695 6.219226 33 H 4.938326 6.069849 5.660014 2.742636 3.473686 34 H 4.784763 2.564891 4.549242 2.439703 2.021948 35 H 8.133615 2.596182 4.548771 6.125132 5.857291 36 H 3.771291 6.149124 2.249906 3.382198 3.655241 37 H 2.420622 9.236286 7.729422 5.219299 5.083371 38 H 4.395599 10.951638 8.872097 7.163443 7.040791 39 H 6.752634 12.966766 10.532454 9.447036 9.316714 40 H 7.178374 11.782431 8.287830 9.076498 9.031646 41 H 4.997858 9.493982 6.015211 6.638724 6.630323 42 H 4.922833 6.263423 2.403203 3.311787 4.087169 43 H 3.863473 6.754807 3.945029 2.540615 3.481777 6 7 8 9 10 6 N 0.000000 7 N 2.274177 0.000000 8 N 2.198593 1.363180 0.000000 9 N 8.026845 6.976276 6.036775 0.000000 10 N 15.585252 14.426010 13.552072 7.629167 0.000000 11 C 1.365161 1.324222 2.089684 8.049084 15.578763 12 C 1.325298 2.219021 1.350870 6.790573 14.315954 13 C 3.613818 2.451289 1.451197 4.661557 12.119651 14 C 4.387666 3.434104 2.506602 3.794090 11.415241 15 C 4.570192 3.378484 2.999707 4.701223 12.150750 16 C 4.556281 3.919300 3.604528 5.637660 13.014285 17 C 5.292053 4.562396 4.608357 6.687177 13.822360 18 C 6.004841 4.800740 5.112941 6.944550 13.822200 19 C 5.996269 4.352374 4.696017 6.235123 13.045120 20 C 5.307911 3.609525 3.666262 5.112442 12.221678 21 C 5.808409 4.654697 3.791342 2.385576 9.964847 22 C 6.753506 5.873100 4.849654 1.346692 8.931028 23 C 8.444179 7.989379 6.798378 2.311783 7.787461 24 C 8.872094 8.053925 6.998686 1.343112 6.874083 25 C 10.298524 9.369164 8.367297 2.447347 5.398667 26 C 11.276216 10.524424 9.443125 3.728533 4.839062 27 C 12.601295 11.754412 10.716728 4.874883 3.512728 28 C 13.030208 11.955059 11.031611 5.079759 2.596648 29 C 12.201858 10.958139 10.133031 4.235617 3.518990 30 C 10.831371 9.632628 8.779609 2.848071 4.842238 31 C 14.437283 13.311069 12.417297 6.480781 1.164160 32 H 2.155142 2.101349 3.132063 9.010581 16.512819 33 H 2.153830 3.244844 2.135855 6.557192 13.977829 34 H 4.365606 4.267380 3.719429 5.821126 13.214807 35 H 6.833344 5.693711 6.118249 7.882110 14.521666 36 H 6.329084 4.823341 4.212899 2.559294 9.764373 37 H 9.148434 8.878117 7.636689 3.347419 7.719619 38 H 11.106449 10.571040 9.407039 4.084756 5.635322 39 H 13.383707 12.648789 11.564040 5.835330 3.495199 40 H 12.712540 11.313413 10.592525 4.873033 3.505371 41 H 10.261932 8.905355 8.157449 2.492072 5.658044 42 H 4.221855 2.512416 2.058914 4.778449 12.008472 43 H 3.985430 3.238963 2.079343 4.515900 11.791418 11 12 13 14 15 11 C 0.000000 12 C 2.095382 0.000000 13 C 3.485632 2.531385 0.000000 14 C 4.367635 3.294779 1.560633 0.000000 15 C 4.263033 3.835519 2.587387 1.576769 0.000000 16 C 4.427782 4.032994 3.614489 2.574463 1.401089 17 C 4.957117 5.052056 4.766253 3.849433 2.402758 18 C 5.370633 5.818705 5.159112 4.387268 2.810508 19 C 5.213028 5.671300 4.499954 3.895767 2.444567 20 C 4.652929 4.742558 3.218387 2.614551 1.400666 21 C 5.723752 4.662652 2.497481 1.483807 2.463992 22 C 6.861450 5.512333 3.555312 2.577215 3.661570 23 C 8.828098 7.143930 5.614489 4.748732 5.898190 24 C 9.048725 7.588011 5.666674 4.811148 5.821214 25 C 10.418917 9.016328 6.990404 6.185558 7.103646 26 C 11.512505 9.969971 8.106263 7.319369 8.311606 27 C 12.786421 11.297944 9.346983 8.584244 9.514559 28 C 13.071707 11.755016 9.614615 8.873640 9.674657 29 C 12.126649 10.965793 8.701147 7.971298 8.665399 30 C 10.779850 9.594944 7.357187 6.594634 7.330459 31 C 14.449836 13.165554 10.990339 10.271507 11.032620 32 H 1.081174 3.138546 4.473620 5.327763 5.020860 33 H 3.154757 1.079309 2.857862 3.395407 4.218167 34 H 4.562233 3.797893 3.842349 2.793054 2.179714 35 H 6.156167 6.772341 6.232882 5.472520 3.896221 36 H 6.019576 5.282393 2.906391 2.196709 2.700826 37 H 9.642043 7.850963 6.523415 5.694096 6.859326 38 H 11.469335 9.792454 8.144821 7.362157 8.443394 39 H 13.640656 12.070052 10.221631 9.467334 10.441387 40 H 12.529574 11.515962 9.157684 8.466251 9.038815 41 H 10.097549 9.074546 6.735409 5.992243 6.603318 42 H 3.760530 3.342788 1.086310 2.187127 2.852338 43 H 4.111228 2.771372 1.091358 2.163271 3.517164 16 17 18 19 20 16 C 0.000000 17 C 1.389361 0.000000 18 C 2.439799 1.398455 0.000000 19 C 2.814747 2.403559 1.389758 0.000000 20 C 2.397644 2.722970 2.372654 1.372390 0.000000 21 C 3.580488 4.719324 5.032657 4.329846 3.044792 22 C 4.541135 5.717887 6.150348 5.554981 4.344197 23 C 6.493958 7.692948 8.304095 7.869908 6.721827 24 C 6.612167 7.706592 8.087969 7.481763 6.371560 25 C 7.927113 8.935443 9.199077 8.528765 7.493644 26 C 9.044459 10.088805 10.447016 9.847941 8.804430 27 C 10.278643 11.262495 11.531594 10.886118 9.897026 28 C 10.527887 11.413311 11.513013 10.769971 9.860158 29 C 9.592187 10.414305 10.399138 9.583047 8.714675 30 C 8.261067 9.138132 9.189274 8.393732 7.458846 31 C 11.892816 12.732043 12.771685 12.007119 11.148337 32 H 5.091546 5.370046 5.641119 5.550343 5.219465 33 H 4.349413 5.508584 6.420543 6.324118 5.311396 34 H 1.082291 2.134020 3.405646 3.896047 3.399377 35 H 3.402913 2.139812 1.089652 2.181060 3.380764 36 H 3.978387 4.901029 4.906763 3.965519 2.741368 37 H 7.350710 8.555489 9.245035 8.881781 7.748545 38 H 9.078391 10.188631 10.683734 10.176348 9.092344 39 H 11.153234 12.160893 12.490997 11.889397 10.889371 40 H 10.012644 10.739682 10.585729 9.702527 8.923335 41 H 7.606397 8.415605 8.352727 7.482289 6.586549 42 H 4.080704 5.046474 5.144228 4.237311 2.982894 43 H 4.478300 5.721450 6.197396 5.545076 4.226959 21 22 23 24 25 21 C 0.000000 22 C 1.382371 0.000000 23 C 3.802819 2.435763 0.000000 24 C 3.540254 2.235494 1.409328 0.000000 25 C 4.823965 3.621940 2.562790 1.475580 0.000000 26 C 6.043030 4.747450 3.025513 2.513680 1.405664 27 C 7.246596 6.009343 4.413611 3.786379 2.428047 28 C 7.445573 6.357977 5.231499 4.277445 2.802026 29 C 6.501596 5.575146 4.986499 3.769085 2.428285 30 C 5.131901 4.188222 3.810221 2.488358 1.406013 31 C 8.828833 7.774960 6.638371 5.709927 4.234529 32 H 6.660207 7.851004 9.874642 10.052938 11.405314 33 H 4.656405 5.255934 6.571469 7.188045 8.634760 34 H 3.890805 4.625726 6.281881 6.628606 8.006260 35 H 6.072773 7.152042 9.255880 9.010898 10.064875 36 H 1.083689 2.087668 4.468769 3.878152 4.942407 37 H 4.848507 3.497858 1.080638 2.242109 2.947945 38 H 6.223199 4.860053 2.717399 2.751191 2.170534 39 H 8.178392 6.894823 5.063337 4.660050 3.410028 40 H 6.983014 6.216315 5.931341 4.635860 3.410863 41 H 4.509479 3.806272 4.090227 2.682615 2.154189 42 H 2.709460 3.891296 6.099296 5.909745 7.108796 43 H 2.754263 3.447008 5.173027 5.344079 6.660156 26 27 28 29 30 26 C 0.000000 27 C 1.388938 0.000000 28 C 2.416294 1.405126 0.000000 29 C 2.799381 2.436122 1.406094 0.000000 30 C 2.424145 2.798120 2.415434 1.387746 0.000000 31 C 3.725389 2.456652 1.432502 2.457626 3.724647 32 H 12.529410 13.788376 14.027656 13.040184 11.706293 33 H 9.474093 10.828949 11.401077 10.722306 9.353716 34 H 9.007948 10.296279 10.685578 9.863886 8.513877 35 H 11.308841 12.350781 12.282402 11.152515 9.994083 36 H 6.272339 7.350405 7.343816 6.251091 4.946978 37 H 2.888509 4.224463 5.277536 5.318766 4.328964 38 H 1.083235 2.130309 3.389836 3.882485 3.414154 39 H 2.148481 1.083530 2.162400 3.418094 3.881643 40 H 3.883097 3.417919 2.163110 1.083723 2.148467 41 H 3.403621 3.881036 3.399057 2.144692 1.082945 42 H 8.311755 9.467125 9.583455 8.566552 7.275929 43 H 7.668198 8.921373 9.284637 8.478077 7.151299 31 32 33 34 35 31 C 0.000000 32 H 15.392926 0.000000 33 H 12.821411 4.169547 0.000000 34 H 12.076798 5.297993 3.891609 0.000000 35 H 13.500221 6.282576 7.397746 4.267992 0.000000 36 H 8.665062 6.864523 5.443612 4.525386 5.896884 37 H 6.611609 10.702994 7.173193 7.030509 10.181508 38 H 4.584967 12.513906 9.194283 8.913592 11.571303 39 H 2.680773 14.660847 11.535284 11.102371 13.311212 40 H 2.681512 13.395021 11.358606 10.384564 11.283922 41 H 4.599444 10.979269 8.945284 7.973929 9.143920 42 H 10.910140 4.604631 3.837918 4.542342 6.182451 43 H 10.661529 5.138031 2.767020 4.526908 7.279037 36 37 38 39 40 36 H 0.000000 37 H 5.546359 0.000000 38 H 6.624362 2.215151 0.000000 39 H 8.348801 4.662419 2.450394 0.000000 40 H 6.575600 6.343257 4.966170 4.313628 0.000000 41 H 4.144941 4.818041 4.309829 4.964564 2.474656 42 H 2.694599 7.071086 8.480398 10.395684 8.906978 43 H 3.302875 6.001895 7.629193 9.739170 9.012006 41 42 43 41 H 0.000000 42 H 6.546548 0.000000 43 H 6.650552 1.778764 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): 0.3093652 0.0577731 0.0545825 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 2786.5387475080 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.06D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-41437.chk" B after Tr= 0.034515 -0.008427 0.002986 Rot= 0.999999 0.000017 -0.000227 -0.001582 Ang= 0.18 deg. B after Tr= 0.010278 -0.015129 0.007532 Rot= 1.000000 0.000540 -0.000369 -0.000344 Ang= 0.08 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37978092. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3048. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 2185 1884. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2683. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3299 1822. Error on total polarization charges = 0.01039 SCF Done: E(RB3LYP) = -1754.75182192 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000830316 -0.000917129 -0.000810264 2 9 0.000516717 0.000876153 0.000704067 3 9 0.000608075 -0.001632534 0.001406662 4 8 0.001203938 -0.001258730 -0.000371839 5 1 -0.001247259 0.000155796 -0.000456751 6 7 -0.000728276 0.001268875 0.001090297 7 7 -0.000739281 -0.001356950 -0.000718453 8 7 -0.000315306 0.000698568 0.002545966 9 7 -0.000441790 -0.000465341 0.000823658 10 7 0.000184452 0.000048872 -0.000680762 11 6 0.001160879 0.000616343 -0.001745217 12 6 0.000315672 -0.000614517 -0.000520644 13 6 -0.000211782 -0.000237967 -0.001167755 14 6 -0.000071477 0.001611407 -0.001129874 15 6 0.000386794 0.000199920 0.001069746 16 6 -0.000611142 -0.000150342 0.000352660 17 6 -0.000392416 -0.000220099 -0.000570478 18 6 -0.000288891 0.000448039 -0.000367270 19 6 -0.000674473 -0.002401677 -0.000391303 20 6 0.001331039 0.000124906 -0.000049873 21 6 0.000005909 0.000825882 0.000456149 22 6 0.001036959 0.000968678 -0.000275049 23 6 0.000927466 0.000079324 0.001335326 24 6 -0.000685652 0.000306278 -0.000695988 25 6 0.000072339 -0.000403419 -0.000246263 26 6 -0.000098522 0.000814472 0.000120394 27 6 0.000120147 0.000321663 -0.000649587 28 6 -0.000077929 0.000561568 0.000218952 29 6 0.000141800 -0.000953065 -0.000160042 30 6 -0.000017154 0.000063057 0.000121020 31 6 -0.000292131 -0.000279678 0.001092060 32 1 0.000101789 0.000091724 -0.000301430 33 1 -0.000120345 -0.000267904 0.000047140 34 1 0.000259564 -0.000052218 -0.000522191 35 1 0.000029391 0.000094337 -0.000010321 36 1 -0.000217624 0.000635712 -0.000347166 37 1 -0.000095295 0.000035534 0.000312889 38 1 0.000104184 -0.000374958 -0.000157509 39 1 -0.000067317 -0.000014047 0.000319977 40 1 -0.000071258 0.000193850 0.000215637 41 1 0.000094365 -0.000080354 -0.000320864 42 1 -0.000274000 0.000880239 -0.000142208 43 1 -0.000031845 -0.000240265 0.000576504 ------------------------------------------------------------------- Cartesian Forces: Max 0.002545966 RMS 0.000705634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004821975 RMS 0.000748313 Search for a local minimum. Step number 4 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 DE= -3.46D-04 DEPred=-9.40D-04 R= 3.68D-01 Trust test= 3.68D-01 RLast= 1.84D-01 DXMaxT set to 2.52D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00846 0.01015 0.01072 0.01079 Eigenvalues --- 0.01349 0.01403 0.01487 0.01503 0.01606 Eigenvalues --- 0.01649 0.01680 0.01733 0.01758 0.01878 Eigenvalues --- 0.01968 0.02020 0.02021 0.02059 0.02085 Eigenvalues --- 0.02093 0.02129 0.02129 0.02134 0.02162 Eigenvalues --- 0.02162 0.02166 0.02172 0.02174 0.02238 Eigenvalues --- 0.02246 0.02259 0.02398 0.02403 0.02450 Eigenvalues --- 0.02490 0.03225 0.04321 0.05460 0.06678 Eigenvalues --- 0.07221 0.07369 0.09477 0.11416 0.12867 Eigenvalues --- 0.15989 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16012 0.16137 Eigenvalues --- 0.16251 0.17116 0.19368 0.22002 0.22141 Eigenvalues --- 0.22144 0.22981 0.23481 0.23583 0.23678 Eigenvalues --- 0.23844 0.24082 0.24690 0.24975 0.24977 Eigenvalues --- 0.24994 0.24998 0.24999 0.25000 0.25180 Eigenvalues --- 0.25746 0.26392 0.26610 0.27437 0.33114 Eigenvalues --- 0.34339 0.34533 0.34987 0.34993 0.35073 Eigenvalues --- 0.35236 0.35365 0.35392 0.35433 0.35550 Eigenvalues --- 0.35628 0.35810 0.35878 0.35945 0.38510 Eigenvalues --- 0.38893 0.40570 0.41124 0.41181 0.41901 Eigenvalues --- 0.42622 0.43594 0.44456 0.44782 0.45006 Eigenvalues --- 0.45658 0.46075 0.46145 0.46704 0.47688 Eigenvalues --- 0.47887 0.49567 0.50322 0.51052 0.51235 Eigenvalues --- 0.52475 0.53174 0.53377 0.54491 0.55705 Eigenvalues --- 0.58413 0.62075 1.25667 RFO step: Lambda=-2.30635815D-04 EMin= 2.30414827D-03 Quartic linear search produced a step of -0.32023. Iteration 1 RMS(Cart)= 0.03105805 RMS(Int)= 0.00019099 Iteration 2 RMS(Cart)= 0.00034571 RMS(Int)= 0.00001348 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37594 0.00104 0.00368 -0.00126 0.00241 3.37835 R2 3.19574 0.00121 0.00647 -0.00377 0.00269 3.19843 R3 2.56880 -0.00120 -0.00367 0.00218 -0.00148 2.56732 R4 2.61714 0.00040 -0.00655 0.00728 0.00073 2.61787 R5 1.82939 0.00120 0.00096 0.00074 0.00170 1.83109 R6 2.67736 0.00115 0.00364 -0.00254 0.00110 2.67846 R7 2.57978 -0.00034 0.00012 -0.00064 -0.00051 2.57927 R8 2.50445 0.00019 -0.00081 0.00022 -0.00059 2.50386 R9 2.57604 0.00097 0.00119 -0.00058 0.00061 2.57665 R10 2.50242 0.00005 -0.00038 0.00041 0.00003 2.50245 R11 2.55277 0.00041 0.00111 -0.00010 0.00101 2.55378 R12 2.74237 -0.00057 -0.00147 0.00041 -0.00106 2.74130 R13 2.54488 0.00035 -0.00253 0.00317 0.00065 2.54552 R14 2.53811 -0.00065 0.00263 -0.00327 -0.00064 2.53747 R15 2.19994 -0.00065 -0.00015 -0.00025 -0.00039 2.19955 R16 2.04312 0.00033 0.00029 0.00016 0.00045 2.04357 R17 2.03960 0.00026 0.00031 0.00020 0.00051 2.04011 R18 2.94917 -0.00064 -0.00195 0.00103 -0.00092 2.94825 R19 2.05283 0.00076 0.00070 0.00063 0.00133 2.05415 R20 2.06237 0.00049 0.00058 0.00058 0.00116 2.06352 R21 2.97966 -0.00308 0.00075 -0.00804 -0.00729 2.97238 R22 2.80399 0.00114 -0.00074 0.00292 0.00219 2.80618 R23 2.64767 0.00049 -0.00030 0.00125 0.00097 2.64865 R24 2.64688 -0.00316 -0.00029 -0.00398 -0.00427 2.64260 R25 2.62551 0.00047 0.00058 0.00017 0.00078 2.62629 R26 2.04523 0.00006 0.00019 -0.00002 0.00017 2.04541 R27 2.64270 -0.00025 0.00244 -0.00335 -0.00091 2.64179 R28 2.62626 -0.00045 -0.00583 0.00527 -0.00057 2.62569 R29 2.05914 0.00003 -0.00053 0.00062 0.00009 2.05923 R30 2.59344 -0.00022 -0.00307 0.00291 -0.00018 2.59326 R31 2.61230 0.00051 0.00186 -0.00103 0.00083 2.61314 R32 2.04788 0.00059 0.00022 0.00061 0.00083 2.04870 R33 2.66324 -0.00023 -0.00450 0.00413 -0.00037 2.66288 R34 2.04211 0.00016 -0.00002 0.00038 0.00037 2.04248 R35 2.78844 -0.00017 0.00030 -0.00059 -0.00029 2.78815 R36 2.65632 -0.00029 -0.00008 -0.00041 -0.00049 2.65583 R37 2.65698 -0.00016 0.00028 -0.00079 -0.00051 2.65647 R38 2.62471 0.00008 -0.00048 0.00083 0.00035 2.62506 R39 2.04702 0.00040 0.00053 0.00033 0.00086 2.04788 R40 2.65530 -0.00019 0.00035 -0.00085 -0.00050 2.65480 R41 2.04757 0.00026 0.00034 0.00023 0.00056 2.04814 R42 2.65713 -0.00019 -0.00014 -0.00024 -0.00038 2.65676 R43 2.70704 0.00032 -0.00014 0.00087 0.00073 2.70777 R44 2.62246 0.00022 -0.00017 0.00076 0.00060 2.62306 R45 2.04794 0.00023 0.00038 0.00009 0.00047 2.04841 R46 2.04647 0.00020 0.00010 0.00040 0.00050 2.04697 A1 1.55120 -0.00001 -0.00149 0.00229 0.00075 1.55195 A2 1.91537 -0.00070 -0.00267 -0.00121 -0.00388 1.91150 A3 1.78539 0.00144 0.00254 -0.00062 0.00191 1.78730 A4 1.78146 0.00146 0.00279 -0.00079 0.00200 1.78346 A5 1.91446 -0.00104 -0.00198 0.00047 -0.00151 1.91295 A6 2.11387 0.00020 -0.00047 0.00004 -0.00042 2.11344 A7 2.25465 0.00084 0.00239 -0.00053 0.00186 2.25652 A8 1.96216 0.00063 -0.00015 0.00226 0.00208 1.96424 A9 2.01528 -0.00157 -0.00301 0.00092 -0.00211 2.01317 A10 2.14849 0.00074 0.00127 -0.00032 0.00094 2.14943 A11 2.11936 0.00083 0.00176 -0.00053 0.00122 2.12058 A12 1.92817 -0.00029 -0.00034 0.00006 -0.00029 1.92788 A13 2.21481 0.00006 0.00042 -0.00108 -0.00066 2.21415 A14 2.14020 0.00023 -0.00008 0.00102 0.00095 2.14115 A15 1.96544 0.00022 0.00096 0.00027 0.00122 1.96666 A16 1.87789 -0.00013 -0.00047 -0.00200 -0.00248 1.87541 A17 1.90087 0.00032 0.00212 0.00111 0.00324 1.90410 A18 1.92244 -0.00043 -0.00139 -0.00235 -0.00375 1.91869 A19 1.88510 -0.00017 -0.00101 0.00128 0.00027 1.88537 A20 1.91175 0.00021 -0.00019 0.00179 0.00161 1.91336 A21 1.82724 0.00035 0.00082 0.00343 0.00427 1.83152 A22 1.95199 0.00028 -0.00079 0.00238 0.00160 1.95360 A23 1.95198 0.00099 0.00204 0.00468 0.00673 1.95871 A24 1.93929 -0.00067 -0.00323 -0.00225 -0.00551 1.93379 A25 1.92357 -0.00020 0.00300 -0.00470 -0.00172 1.92185 A26 1.87092 -0.00073 -0.00177 -0.00353 -0.00533 1.86559 A27 2.08642 0.00376 0.00259 0.00554 0.00812 2.09454 A28 2.14193 -0.00482 -0.00608 -0.00418 -0.01026 2.13167 A29 2.05406 0.00106 0.00326 -0.00139 0.00190 2.05595 A30 2.07471 -0.00076 0.00188 -0.00323 -0.00129 2.07342 A31 2.13305 0.00061 -0.00112 0.00284 0.00170 2.13475 A32 2.07480 0.00014 -0.00100 0.00033 -0.00069 2.07410 A33 2.06117 0.00040 0.00119 -0.00019 0.00098 2.06215 A34 2.08953 -0.00035 0.00049 -0.00190 -0.00143 2.08810 A35 2.13155 -0.00004 -0.00166 0.00197 0.00035 2.13190 A36 2.07857 -0.00063 -0.00749 0.00586 -0.00164 2.07693 A37 2.06134 0.00041 0.00439 -0.00332 0.00107 2.06242 A38 2.14231 0.00023 0.00300 -0.00250 0.00050 2.14281 A39 2.06656 0.00090 0.01552 -0.01297 0.00250 2.06906 A40 2.04913 -0.00255 0.00396 -0.00898 -0.00501 2.04412 A41 2.07486 0.00309 0.00800 -0.00071 0.00729 2.08215 A42 2.15818 -0.00053 -0.01192 0.00997 -0.00198 2.15620 A43 2.23518 0.00198 0.00174 0.00287 0.00461 2.23979 A44 2.03836 -0.00134 0.00013 -0.00378 -0.00366 2.03470 A45 2.00964 -0.00064 -0.00186 0.00092 -0.00094 2.00869 A46 1.96314 -0.00064 0.00049 -0.00273 -0.00228 1.96087 A47 2.19150 0.00134 -0.00003 0.00323 0.00321 2.19471 A48 2.12722 -0.00069 -0.00041 -0.00023 -0.00064 2.12658 A49 1.95431 -0.00025 -0.00055 -0.00034 -0.00094 1.95337 A50 2.09575 0.00042 0.00029 0.00157 0.00186 2.09761 A51 2.23310 -0.00017 0.00023 -0.00117 -0.00095 2.23216 A52 1.99384 0.00028 0.00171 -0.00127 0.00041 1.99425 A53 2.10209 -0.00038 -0.00248 0.00162 -0.00086 2.10123 A54 2.18718 0.00011 0.00079 -0.00029 0.00051 2.18769 A55 2.11997 0.00043 0.00037 0.00126 0.00163 2.12160 A56 2.08414 -0.00019 0.00037 -0.00108 -0.00070 2.08344 A57 2.07908 -0.00024 -0.00075 -0.00018 -0.00093 2.07815 A58 2.10567 0.00016 0.00049 0.00010 0.00059 2.10625 A59 2.10935 -0.00020 -0.00083 -0.00007 -0.00090 2.10845 A60 2.06816 0.00004 0.00034 -0.00003 0.00032 2.06848 A61 2.08947 0.00026 0.00047 0.00037 0.00084 2.09030 A62 2.09740 0.00008 0.00027 0.00045 0.00072 2.09812 A63 2.09632 -0.00034 -0.00074 -0.00082 -0.00156 2.09476 A64 2.09658 -0.00050 -0.00105 -0.00074 -0.00178 2.09480 A65 2.09321 0.00007 0.00022 0.00021 0.00044 2.09364 A66 2.09340 0.00043 0.00082 0.00052 0.00135 2.09475 A67 2.08851 0.00035 0.00072 0.00061 0.00134 2.08985 A68 2.09579 -0.00037 -0.00079 -0.00088 -0.00167 2.09412 A69 2.09889 0.00001 0.00007 0.00027 0.00034 2.09922 A70 2.10707 -0.00003 0.00012 -0.00016 -0.00005 2.10702 A71 2.08240 -0.00027 -0.00099 -0.00043 -0.00142 2.08098 A72 2.09372 0.00030 0.00088 0.00059 0.00147 2.09519 A73 3.13497 0.00061 0.00354 0.01692 0.02046 3.15543 A74 3.14076 0.00004 0.00030 0.00103 0.00133 3.14209 D1 0.00632 -0.00055 -0.00622 -0.01266 -0.01888 -0.01255 D2 3.09321 -0.00035 -0.00509 -0.00726 -0.01236 3.08085 D3 -0.01252 0.00059 0.00662 0.01331 0.01995 0.00743 D4 3.13491 0.00012 0.00047 0.00433 0.00479 3.13969 D5 -2.93667 0.00057 0.00280 0.01048 0.01329 -2.92339 D6 -0.83500 0.00013 -0.00100 0.01117 0.01016 -0.82484 D7 1.26374 0.00008 -0.00241 0.01157 0.00915 1.27289 D8 0.00635 -0.00032 -0.00204 -0.00500 -0.00705 -0.00069 D9 3.13625 0.00001 -0.00026 0.00120 0.00094 3.13719 D10 -0.00486 0.00010 0.00043 0.00135 0.00178 -0.00308 D11 3.13932 0.00004 -0.00035 0.00050 0.00015 3.13947 D12 0.00163 -0.00028 -0.00225 -0.00508 -0.00732 -0.00569 D13 -3.12026 -0.00020 0.00001 -0.00403 -0.00401 -3.12427 D14 -0.00504 0.00038 0.00269 0.00633 0.00902 0.00398 D15 -3.13515 0.00006 0.00095 0.00023 0.00118 -3.13397 D16 0.00221 0.00011 0.00117 0.00241 0.00358 0.00579 D17 3.14134 0.00017 0.00191 0.00321 0.00512 -3.13672 D18 3.12204 0.00000 -0.00139 0.00127 -0.00012 3.12192 D19 -0.02201 0.00006 -0.00064 0.00207 0.00143 -0.02058 D20 1.79933 -0.00034 -0.00103 -0.00719 -0.00822 1.79110 D21 -0.32244 0.00015 0.00043 -0.00304 -0.00261 -0.32505 D22 -2.39328 -0.00020 -0.00025 -0.00466 -0.00490 -2.39818 D23 -1.31834 -0.00021 0.00179 -0.00594 -0.00414 -1.32248 D24 2.84308 0.00028 0.00326 -0.00179 0.00147 2.84455 D25 0.77224 -0.00007 0.00258 -0.00341 -0.00083 0.77141 D26 0.00201 0.00035 0.00401 0.00837 0.01236 0.01438 D27 -3.08717 0.00009 0.00292 0.00307 0.00599 -3.08118 D28 -0.01187 0.00011 0.00111 0.00193 0.00303 -0.00884 D29 -3.14036 -0.00007 -0.00126 -0.00229 -0.00356 3.13927 D30 1.12472 -0.00009 0.00183 0.00562 0.00745 1.13217 D31 -0.98538 -0.00028 0.00400 0.00190 0.00591 -0.97947 D32 -3.05669 0.00118 0.00633 0.01072 0.01704 -3.03965 D33 -3.06221 -0.00041 0.00090 0.00162 0.00253 -3.05969 D34 1.11087 -0.00060 0.00307 -0.00210 0.00098 1.11185 D35 -0.96044 0.00086 0.00540 0.00672 0.01212 -0.94832 D36 -0.97496 -0.00051 -0.00074 0.00320 0.00247 -0.97250 D37 -3.08506 -0.00069 0.00143 -0.00052 0.00092 -3.08414 D38 1.12681 0.00076 0.00377 0.00830 0.01206 1.13887 D39 -0.04283 0.00016 0.01485 0.00332 0.01817 -0.02467 D40 -3.14110 0.00027 0.02000 0.00441 0.02443 -3.11667 D41 1.99214 0.00034 0.01333 0.00766 0.02098 2.01312 D42 -1.10613 0.00045 0.01848 0.00875 0.02724 -1.07889 D43 -2.18832 -0.00075 0.01401 -0.00162 0.01239 -2.17594 D44 0.99660 -0.00065 0.01916 -0.00053 0.01865 1.01524 D45 0.12078 0.00029 0.00478 0.00504 0.00982 0.13060 D46 -3.02587 0.00034 0.00566 0.00750 0.01315 -3.01271 D47 -1.90422 -0.00061 0.00059 0.00091 0.00151 -1.90271 D48 1.23232 -0.00056 0.00147 0.00336 0.00484 1.23716 D49 2.26628 0.00077 0.00387 0.00856 0.01241 2.27869 D50 -0.88037 0.00082 0.00475 0.01101 0.01575 -0.86462 D51 -3.11682 0.00016 0.00167 0.00263 0.00433 -3.11249 D52 -0.01390 -0.00011 -0.00433 0.00077 -0.00355 -0.01745 D53 -0.01639 -0.00009 -0.00354 0.00152 -0.00197 -0.01836 D54 3.08653 -0.00036 -0.00954 -0.00035 -0.00985 3.07668 D55 0.06120 -0.00039 -0.00115 -0.00900 -0.01012 0.05108 D56 -3.12919 0.00008 0.00000 -0.00228 -0.00224 -3.13143 D57 -3.03782 -0.00035 0.00393 -0.00809 -0.00415 -3.04197 D58 0.05497 0.00011 0.00508 -0.00137 0.00373 0.05870 D59 3.14124 -0.00001 -0.00150 0.00389 0.00241 -3.13953 D60 -0.04701 0.00001 -0.00117 0.00102 -0.00012 -0.04714 D61 0.03702 0.00024 0.00430 0.00563 0.00996 0.04697 D62 3.13195 0.00025 0.00463 0.00276 0.00742 3.13937 D63 -3.11465 0.00002 0.00395 -0.00601 -0.00203 -3.11668 D64 0.07273 0.00001 0.00616 -0.00669 -0.00052 0.07221 D65 0.07434 -0.00001 0.00360 -0.00314 0.00047 0.07482 D66 -3.02146 -0.00002 0.00581 -0.00382 0.00199 -3.01947 D67 -0.03594 0.00002 -0.00196 0.00312 0.00115 -0.03479 D68 3.05763 0.00003 -0.00425 0.00381 -0.00042 3.05721 D69 3.06377 0.00025 -0.00128 0.00565 0.00440 3.06817 D70 -0.02835 -0.00008 -0.00234 -0.00096 -0.00331 -0.03166 D71 0.06968 -0.00007 -0.00077 -0.00112 -0.00189 0.06779 D72 -3.13145 0.00015 0.00048 0.00470 0.00518 -3.12627 D73 -3.06693 -0.00011 -0.00164 -0.00353 -0.00518 -3.07211 D74 0.01512 0.00011 -0.00039 0.00229 0.00189 0.01702 D75 0.01685 -0.00054 -0.00600 -0.01189 -0.01788 -0.00103 D76 -3.13859 -0.00036 -0.00351 -0.00741 -0.01092 3.13367 D77 -3.13115 -0.00002 0.00075 -0.00202 -0.00127 -3.13241 D78 -0.00340 0.00016 0.00324 0.00246 0.00569 0.00229 D79 -3.08707 0.00011 0.00276 0.00145 0.00421 -3.08286 D80 0.05455 0.00009 0.00265 0.00105 0.00371 0.05826 D81 0.06916 -0.00009 0.00011 -0.00326 -0.00315 0.06601 D82 -3.07240 -0.00010 0.00001 -0.00366 -0.00365 -3.07606 D83 -3.13974 0.00000 0.00011 -0.00002 0.00009 -3.13965 D84 0.00625 0.00001 0.00037 0.00004 0.00041 0.00666 D85 0.00183 0.00002 0.00021 0.00037 0.00059 0.00242 D86 -3.13537 0.00003 0.00047 0.00044 0.00091 -3.13446 D87 3.13987 0.00000 -0.00001 -0.00004 -0.00005 3.13981 D88 -0.00038 0.00000 -0.00022 0.00019 -0.00002 -0.00040 D89 -0.00170 -0.00001 -0.00011 -0.00043 -0.00054 -0.00224 D90 3.14124 -0.00001 -0.00032 -0.00019 -0.00051 3.14073 D91 -0.00067 -0.00001 -0.00014 -0.00003 -0.00017 -0.00084 D92 -3.14086 -0.00000 0.00001 -0.00002 -0.00001 -3.14087 D93 3.13663 -0.00001 -0.00039 -0.00009 -0.00049 3.13615 D94 -0.00355 -0.00001 -0.00025 -0.00008 -0.00033 -0.00388 D95 -0.00064 -0.00001 -0.00004 -0.00027 -0.00031 -0.00095 D96 3.14134 -0.00001 0.00004 -0.00017 -0.00013 3.14121 D97 3.13955 -0.00001 -0.00019 -0.00028 -0.00047 3.13908 D98 -0.00166 -0.00001 -0.00011 -0.00018 -0.00029 -0.00194 D99 0.00076 0.00001 0.00015 0.00022 0.00036 0.00113 D100 -3.14121 0.00000 0.00005 0.00012 0.00017 -3.14104 D101 -3.14122 0.00001 0.00006 0.00012 0.00018 -3.14103 D102 -0.00001 0.00000 -0.00003 0.00002 -0.00001 -0.00002 D103 0.00042 -0.00000 -0.00007 0.00013 0.00007 0.00049 D104 3.14065 -0.00000 0.00014 -0.00011 0.00004 3.14069 D105 -3.14079 0.00001 0.00003 0.00023 0.00026 -3.14053 D106 -0.00056 0.00001 0.00024 -0.00000 0.00023 -0.00032 Item Value Threshold Converged? Maximum Force 0.004822 0.000002 NO RMS Force 0.000748 0.000001 NO Maximum Displacement 0.115951 0.000006 NO RMS Displacement 0.031056 0.000004 NO Predicted change in Energy=-2.075513D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174434 5.326506 7.735108 2 9 0 -0.364930 7.458512 1.376429 3 9 0 2.925475 10.167299 4.794907 4 8 0 2.664423 5.916540 5.004995 5 1 0 1.716110 5.720954 4.968243 6 7 0 5.257430 6.060789 1.660082 7 7 0 4.965652 8.137232 2.536016 8 7 0 4.756224 7.180430 3.484600 9 7 0 1.848304 7.713981 8.752735 10 7 0 -0.051966 9.172829 15.991841 11 6 0 5.264222 7.412202 1.468873 12 6 0 4.930990 5.956050 2.939948 13 6 0 4.375034 7.537937 4.837828 14 6 0 2.855360 7.316836 5.113067 15 6 0 1.978677 8.111065 4.076397 16 6 0 1.161714 7.417967 3.172694 17 6 0 0.424411 8.143427 2.244490 18 6 0 0.428923 9.541170 2.219540 19 6 0 1.263543 10.227778 3.092787 20 6 0 2.023607 9.505274 3.977929 21 6 0 2.500550 7.829761 6.460708 22 6 0 2.166918 7.108532 7.592383 23 6 0 1.765033 5.487680 9.369457 24 6 0 1.628833 6.838474 9.746899 25 6 0 1.270110 7.315696 11.096141 26 6 0 1.103326 6.425665 12.170942 27 6 0 0.763160 6.894787 13.433428 28 6 0 0.584467 8.272742 13.640658 29 6 0 0.750950 9.172076 12.572939 30 6 0 1.090710 8.692596 11.315410 31 6 0 0.233091 8.761078 14.941132 32 1 0 5.498420 7.873997 0.519482 33 1 0 4.812066 5.044150 3.505443 34 1 0 1.117286 6.336860 3.144685 35 1 0 -0.259814 10.045789 1.542456 36 1 0 2.501300 8.906679 6.585534 37 1 0 1.631533 4.609607 9.985382 38 1 0 1.241211 5.359405 12.035067 39 1 0 0.637091 6.201723 14.257108 40 1 0 0.613418 10.235209 12.733661 41 1 0 1.219401 9.381011 10.489051 42 1 0 4.629351 8.584849 4.982374 43 1 0 4.938953 6.922856 5.542149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.171236 0.000000 3 F 5.713329 5.463542 0.000000 4 O 2.835798 4.972037 4.263946 0.000000 5 H 2.832171 4.500107 4.611139 0.968970 0.000000 6 N 6.852005 5.800432 5.668207 4.234730 4.858021 7 N 6.536179 5.497310 3.658700 4.040171 4.723733 8 N 5.307494 5.545082 3.740312 2.878306 3.684231 9 N 2.615714 7.705425 4.779485 4.235847 4.279254 10 N 9.376816 14.718937 11.628648 11.776798 11.685942 11 C 7.291270 5.630101 4.911496 4.636821 5.262605 12 C 5.566730 5.722653 5.019719 3.066481 3.808504 13 C 4.257616 5.869825 3.002767 2.362850 3.223091 14 C 3.361573 4.934856 2.869022 1.417379 1.966139 15 C 4.601983 3.634302 2.375034 2.479612 2.564559 16 C 5.120101 2.357723 3.647089 2.805306 2.532036 17 C 6.414399 1.358565 4.105607 4.194886 3.867259 18 C 7.157632 2.382961 3.641061 5.088630 4.879167 19 C 6.812000 3.642341 2.379682 4.919936 4.902410 20 C 5.621498 4.081930 1.385315 3.787416 3.923819 21 C 2.827849 5.847966 2.901645 2.409641 2.699976 22 C 1.787748 6.720925 4.213946 2.891874 3.002451 23 C 1.692537 8.503495 6.646200 4.476757 4.407663 24 C 2.575078 8.626952 6.106111 4.940451 4.908362 25 C 4.008893 9.857310 7.111781 6.403422 6.347697 26 C 4.693830 10.942763 8.469118 7.351668 7.262988 27 C 6.076351 12.122772 9.487307 8.695415 8.599148 28 C 6.788506 12.327840 9.344356 9.189808 9.110599 29 C 6.341870 11.381711 8.137372 8.457758 8.406734 30 C 5.032254 10.120534 6.932393 7.071379 7.036215 31 C 8.215344 13.640216 10.591142 10.617419 10.530917 32 H 8.342892 5.940190 5.491679 5.655352 6.223580 33 H 4.992684 6.096157 5.609688 2.760813 3.490386 34 H 4.817713 2.565502 4.545882 2.455820 2.015761 35 H 8.157581 2.594729 4.554039 6.131152 5.860417 36 H 3.774387 6.119415 2.230569 3.386095 3.658005 37 H 2.423307 9.285268 7.713836 5.251589 5.139448 38 H 4.400185 10.981462 8.852825 7.194292 7.091984 39 H 6.757655 12.980580 10.511696 9.475917 9.363676 40 H 7.177580 11.732601 8.268859 9.087893 9.049649 41 H 4.993525 9.447010 5.996017 6.645714 6.642443 42 H 4.921479 6.262134 2.332913 3.313808 4.085226 43 H 3.872979 6.765451 3.890871 2.544542 3.487214 6 7 8 9 10 6 N 0.000000 7 N 2.272446 0.000000 8 N 2.198561 1.363503 0.000000 9 N 8.041201 6.967395 6.041020 0.000000 10 N 15.597236 14.398200 13.546934 7.625216 0.000000 11 C 1.364890 1.324238 2.091634 8.050727 15.565289 12 C 1.324987 2.218539 1.351405 6.810416 14.336297 13 C 3.613677 2.450780 1.450635 4.662816 12.111284 14 C 4.389840 3.430390 2.506750 3.797245 11.412492 15 C 4.559872 3.360875 2.988490 4.694977 12.133781 16 C 4.572178 3.923346 3.615827 5.629910 12.995503 17 C 5.294996 4.550593 4.607585 6.676013 13.794066 18 C 5.978338 4.759529 5.089106 6.930794 13.785616 19 C 5.947064 4.287888 4.651738 6.220622 13.008808 20 C 5.262557 3.550533 3.621529 5.102767 12.196417 21 C 5.811683 4.644833 3.790371 2.385837 9.957994 22 C 6.770615 5.870092 4.856290 1.347034 8.929482 23 C 8.482910 7.997500 6.814996 2.311644 7.793444 24 C 8.897647 8.050960 7.008131 1.342774 6.875580 25 C 10.320500 9.359898 8.372983 2.446322 5.400435 26 C 11.307868 10.520400 9.453352 3.728121 4.845707 27 C 12.629556 11.745560 10.724053 4.874166 3.521276 28 C 13.048506 11.938434 11.033685 5.079497 2.596779 29 C 12.209788 10.935010 10.129500 4.233696 3.511917 30 C 10.840356 9.612563 8.777484 2.845864 4.837906 31 C 14.454129 13.291848 12.418104 6.480863 1.163952 32 H 2.155636 2.102271 3.134297 9.007520 16.489015 33 H 2.153431 3.245079 2.137112 6.591355 14.021944 34 H 4.406932 4.292055 3.750869 5.820745 13.208303 35 H 6.806911 5.651128 6.094492 7.865724 14.477223 36 H 6.321030 4.802465 4.204808 2.558455 9.750313 37 H 9.195851 8.891205 7.657218 3.347170 7.728823 38 H 11.147298 10.574485 9.422416 4.084885 5.645402 39 H 13.418362 12.643837 11.574629 5.835416 3.508785 40 H 12.712859 11.284299 10.584878 4.871273 3.491006 41 H 10.260616 8.878747 8.149478 2.487830 5.651585 42 H 4.219359 2.509607 2.057138 4.765317 11.977846 43 H 3.989365 3.242261 2.081644 4.526130 11.796936 11 12 13 14 15 11 C 0.000000 12 C 2.096541 0.000000 13 C 3.486591 2.532469 0.000000 14 C 4.369423 3.298852 1.560145 0.000000 15 C 4.252340 3.827761 2.578910 1.572913 0.000000 16 C 4.442252 4.049545 3.621117 2.577539 1.401603 17 C 4.955808 5.057424 4.764393 3.849870 2.402639 18 C 5.336302 5.800059 5.142000 4.382665 2.809779 19 C 5.154608 5.632156 4.467861 3.884456 2.441185 20 C 4.601945 4.703964 3.184188 2.601848 1.398405 21 C 5.721071 4.670501 2.496516 1.484965 2.456913 22 C 6.868979 5.532943 3.556366 2.581540 3.660964 23 C 8.852533 7.182008 5.617057 4.759357 5.911368 24 C 9.059300 7.616921 5.668320 4.817219 5.822067 25 C 10.423364 9.042907 6.989737 6.189523 7.100104 26 C 11.524781 10.004139 8.106527 7.326487 8.314353 27 C 12.793664 11.329834 9.345780 8.589751 9.513718 28 C 13.068778 11.779835 9.612396 8.876402 9.666697 29 C 12.114745 10.982261 8.696915 7.969953 8.650103 30 C 10.770882 9.611701 7.353849 6.593616 7.316418 31 C 14.444151 13.189649 10.987653 10.273899 11.023250 32 H 1.081410 3.139929 4.474712 5.328904 5.009635 33 H 3.155905 1.079579 2.860983 3.402684 4.214268 34 H 4.600194 3.838134 3.862931 2.802816 2.181257 35 H 6.120144 6.754509 6.215353 5.468158 3.895492 36 H 6.003950 5.282035 2.904963 2.195705 2.683637 37 H 9.673773 7.895407 6.526808 5.706688 6.877268 38 H 11.490998 9.833190 8.146600 7.372319 8.453159 39 H 13.653371 12.106858 10.221571 9.475108 10.444726 40 H 12.509787 11.526900 9.152552 8.462662 9.017989 41 H 10.079701 9.082686 6.729878 5.986517 6.581139 42 H 3.758038 3.342615 1.087012 2.184487 2.841010 43 H 4.115438 2.776009 1.091970 2.163491 3.510485 16 17 18 19 20 16 C 0.000000 17 C 1.389773 0.000000 18 C 2.439974 1.397973 0.000000 19 C 2.812791 2.401722 1.389454 0.000000 20 C 2.397522 2.723393 2.374076 1.372292 0.000000 21 C 3.573947 4.710121 5.020764 4.315503 3.032987 22 C 4.543109 5.719029 6.148642 5.549067 4.339261 23 C 6.518426 7.721102 8.326901 7.881409 6.728781 24 C 6.616206 7.709713 8.087365 7.476498 6.367784 25 C 7.924849 8.930402 9.189907 8.516687 7.485382 26 C 9.052985 10.096835 10.449478 9.843507 8.800930 27 C 10.281791 11.263489 11.526766 10.876032 9.889885 28 C 10.518656 11.398025 11.492390 10.748995 9.846755 29 C 9.571324 10.384681 10.364980 9.552515 8.695106 30 C 8.242181 9.111923 9.159306 8.366492 7.441059 31 C 11.881179 12.713096 12.746992 11.983169 11.133355 32 H 5.104362 5.365987 5.600845 5.486015 5.166842 33 H 4.367013 5.517884 6.410045 6.295419 5.282081 34 H 1.082382 2.134036 3.405486 3.894012 3.399200 35 H 3.403507 2.140092 1.089698 2.181115 3.381966 36 H 3.957048 4.872442 4.874344 3.934035 2.717740 37 H 7.383789 8.594558 9.277655 8.899839 7.759560 38 H 9.098662 10.211431 10.700072 10.181647 9.094935 39 H 11.163275 12.170392 12.493930 11.884596 10.885651 40 H 9.982463 10.697382 10.538618 9.662773 8.898554 41 H 7.575351 8.374748 8.308750 7.444709 6.561775 42 H 4.081796 5.037100 5.117753 4.195047 2.940407 43 H 4.486311 5.722363 6.183500 5.516387 4.197012 21 22 23 24 25 21 C 0.000000 22 C 1.382812 0.000000 23 C 3.806199 2.438579 0.000000 24 C 3.541411 2.237053 1.409133 0.000000 25 C 4.823431 3.622638 2.562817 1.475425 0.000000 26 C 6.044046 4.749815 3.027538 2.514469 1.405407 27 C 7.246483 6.011159 4.415830 3.787223 2.428388 28 C 7.444413 6.359337 5.233877 4.278924 2.803678 29 C 6.497867 5.573968 4.986525 3.768671 2.428293 30 C 5.128378 4.186695 3.809585 2.487484 1.405745 31 C 8.827588 7.776549 6.641200 5.711792 4.236566 32 H 6.654874 7.855620 9.897209 10.059385 11.404211 33 H 4.672936 5.287869 6.623276 7.232450 8.678944 34 H 3.890782 4.634568 6.315732 6.640973 8.012935 35 H 6.059670 7.149694 9.281073 9.009258 10.053207 36 H 1.084128 2.087794 4.470108 3.877228 4.938890 37 H 4.852619 3.501101 1.080832 2.241591 2.947428 38 H 6.225919 4.863519 2.719617 2.752019 2.170136 39 H 8.179660 6.897915 5.066679 4.661651 3.410771 40 H 6.978351 6.214677 5.931536 4.635690 3.411198 41 H 4.502806 3.801662 4.087692 2.680097 2.153289 42 H 2.699522 3.880107 6.086318 5.895221 7.090373 43 H 2.758992 3.452841 5.175113 5.352003 6.667950 26 27 28 29 30 26 C 0.000000 27 C 1.389122 0.000000 28 C 2.416811 1.404862 0.000000 29 C 2.797954 2.434468 1.405895 0.000000 30 C 2.423030 2.797393 2.416472 1.388062 0.000000 31 C 3.726314 2.457069 1.432889 2.458747 3.726400 32 H 12.536787 13.789544 14.016818 13.019574 11.689742 33 H 9.526500 10.880412 11.446352 10.758806 9.389102 34 H 9.026704 10.309942 10.686298 9.852138 8.503584 35 H 11.310533 12.343845 12.256549 11.111102 9.958197 36 H 6.269493 7.345916 7.338317 6.243651 4.940377 37 H 2.890284 4.226717 5.279768 5.318553 4.328079 38 H 1.083690 2.131043 3.390689 3.881510 3.413315 39 H 2.149329 1.083827 2.161458 3.416487 3.881212 40 H 3.881918 3.416214 2.162119 1.083973 2.149162 41 H 3.402396 3.880570 3.400592 2.146087 1.083211 42 H 8.292794 9.445848 9.561609 8.544208 7.255407 43 H 7.674642 8.928063 9.293524 8.487071 7.160412 31 32 33 34 35 31 C 0.000000 32 H 15.378381 0.000000 33 H 12.866917 4.170741 0.000000 34 H 12.075379 5.333743 3.930985 0.000000 35 H 13.469148 6.238623 7.388753 4.268453 0.000000 36 H 8.659214 6.844425 5.453964 4.512084 5.861225 37 H 6.614364 10.733700 7.231474 7.074106 10.218232 38 H 4.586164 12.532186 9.252290 8.944812 11.589225 39 H 2.679814 14.668039 11.591750 11.123614 13.313289 40 H 2.681537 13.365056 11.390160 10.363371 11.226820 41 H 4.601973 10.953237 8.971420 7.950911 9.092391 42 H 10.887378 4.601956 3.840737 4.556880 6.153967 43 H 10.670758 5.142456 2.773772 4.549326 7.264808 36 37 38 39 40 36 H 0.000000 37 H 5.547998 0.000000 38 H 6.623321 2.217151 0.000000 39 H 8.345364 4.665982 2.451923 0.000000 40 H 6.567233 6.343264 4.965443 4.311666 0.000000 41 H 4.135903 4.815582 4.308590 4.964394 2.476922 42 H 2.683709 7.058296 8.463064 10.374879 8.884472 43 H 3.311549 6.002705 7.633849 9.745592 9.022183 41 42 43 41 H 0.000000 42 H 6.525727 0.000000 43 H 6.659536 1.780848 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): 0.3092222 0.0577938 0.0546095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1591020511 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.05D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41437.chk" B after Tr= -0.028801 0.009202 -0.001413 Rot= 0.999999 -0.000098 0.000136 0.001173 Ang= -0.14 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1155. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3315 330. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 614. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2932 230. Error on total polarization charges = 0.01040 SCF Done: E(RB3LYP) = -1754.75200636 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000606337 -0.000502464 -0.000709893 2 9 0.000423615 0.000399548 0.000372724 3 9 -0.000085126 -0.000064494 0.000460188 4 8 0.000275402 -0.000601916 0.000479530 5 1 -0.000259137 0.000040421 0.000043177 6 7 0.000058831 0.000552251 0.000704386 7 7 0.000543271 -0.000694828 -0.000215368 8 7 -0.000578584 -0.000037013 0.001297856 9 7 0.000149304 0.000023157 0.000346149 10 7 0.000026940 -0.000555891 0.000013689 11 6 -0.000271403 0.000422637 -0.001124389 12 6 0.000137495 -0.000304938 -0.000271424 13 6 0.000257283 0.000020690 -0.000475241 14 6 0.000415054 0.001008634 -0.000926806 15 6 -0.000088721 -0.000785931 0.000211818 16 6 -0.000105982 0.000125742 0.000225429 17 6 -0.000370983 -0.000510871 -0.000100671 18 6 0.000013026 0.000750206 0.000000098 19 6 0.000014307 -0.001234458 -0.000033890 20 6 -0.000083097 0.000751715 -0.000348563 21 6 -0.000458131 0.000115494 0.000566885 22 6 -0.000463790 0.000410876 -0.000019066 23 6 -0.000529165 0.000168035 0.000270549 24 6 0.000412368 0.000022048 -0.000553731 25 6 0.000061743 -0.000272063 -0.000006197 26 6 -0.000081401 0.000193005 0.000169071 27 6 0.000116378 -0.000066160 -0.000472238 28 6 -0.000059053 -0.000411664 0.000372687 29 6 0.000051249 -0.000183426 -0.000182732 30 6 -0.000111582 0.000323395 0.000273427 31 6 -0.000001596 0.001096132 -0.000224902 32 1 0.000052942 0.000039578 -0.000098673 33 1 -0.000038490 -0.000079539 0.000060564 34 1 0.000059649 -0.000076821 -0.000250084 35 1 0.000075844 0.000048601 0.000032734 36 1 0.000053987 0.000103372 -0.000035677 37 1 -0.000052747 0.000052512 0.000064027 38 1 0.000016283 -0.000120733 -0.000049289 39 1 -0.000010646 -0.000038698 0.000059866 40 1 -0.000017674 0.000088625 0.000048071 41 1 0.000023206 -0.000039706 -0.000029003 42 1 -0.000089473 -0.000034735 0.000007968 43 1 -0.000087734 -0.000140322 0.000046941 ------------------------------------------------------------------- Cartesian Forces: Max 0.001297856 RMS 0.000382344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001148411 RMS 0.000252169 Search for a local minimum. Step number 5 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -1.84D-04 DEPred=-2.08D-04 R= 8.89D-01 TightC=F SS= 1.41D+00 RLast= 8.96D-02 DXNew= 4.2426D-01 2.6868D-01 Trust test= 8.89D-01 RLast= 8.96D-02 DXMaxT set to 2.69D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00231 0.00792 0.01014 0.01068 0.01079 Eigenvalues --- 0.01338 0.01374 0.01464 0.01494 0.01606 Eigenvalues --- 0.01649 0.01733 0.01758 0.01825 0.01958 Eigenvalues --- 0.02019 0.02021 0.02030 0.02081 0.02085 Eigenvalues --- 0.02093 0.02123 0.02129 0.02129 0.02162 Eigenvalues --- 0.02162 0.02165 0.02166 0.02233 0.02242 Eigenvalues --- 0.02253 0.02316 0.02402 0.02439 0.02450 Eigenvalues --- 0.02562 0.03545 0.04454 0.05458 0.06680 Eigenvalues --- 0.07265 0.08010 0.09457 0.12106 0.12913 Eigenvalues --- 0.15979 0.15992 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16010 0.16072 Eigenvalues --- 0.16175 0.17017 0.19340 0.22001 0.22075 Eigenvalues --- 0.22853 0.22973 0.23480 0.23550 0.23702 Eigenvalues --- 0.23801 0.23962 0.24621 0.24960 0.24976 Eigenvalues --- 0.24987 0.24997 0.24999 0.24999 0.25311 Eigenvalues --- 0.26094 0.26390 0.27283 0.27753 0.33191 Eigenvalues --- 0.33974 0.34355 0.34771 0.34990 0.35000 Eigenvalues --- 0.35128 0.35346 0.35385 0.35402 0.35540 Eigenvalues --- 0.35622 0.35805 0.35875 0.35935 0.36900 Eigenvalues --- 0.38676 0.40557 0.41129 0.41367 0.41894 Eigenvalues --- 0.42561 0.43515 0.43990 0.44776 0.44954 Eigenvalues --- 0.45553 0.45777 0.46085 0.46144 0.47667 Eigenvalues --- 0.47992 0.48635 0.50173 0.50394 0.51364 Eigenvalues --- 0.52463 0.52854 0.53222 0.54611 0.55190 Eigenvalues --- 0.58302 0.61867 1.25597 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-9.92529009D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.83687 0.16313 Iteration 1 RMS(Cart)= 0.00948943 RMS(Int)= 0.00013148 Iteration 2 RMS(Cart)= 0.00013595 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37835 0.00029 -0.00039 0.00171 0.00131 3.37967 R2 3.19843 0.00038 -0.00044 0.00156 0.00112 3.19955 R3 2.56732 -0.00068 0.00024 -0.00126 -0.00102 2.56630 R4 2.61787 0.00018 -0.00012 0.00119 0.00107 2.61894 R5 1.83109 0.00024 -0.00028 0.00106 0.00078 1.83187 R6 2.67846 0.00051 -0.00018 0.00111 0.00093 2.67939 R7 2.57927 -0.00008 0.00008 -0.00036 -0.00028 2.57899 R8 2.50386 0.00008 0.00010 -0.00008 0.00002 2.50388 R9 2.57665 0.00050 -0.00010 0.00094 0.00084 2.57749 R10 2.50245 -0.00002 -0.00000 0.00003 0.00002 2.50247 R11 2.55378 0.00013 -0.00016 0.00054 0.00037 2.55416 R12 2.74130 -0.00033 0.00017 -0.00099 -0.00082 2.74049 R13 2.54552 -0.00020 -0.00011 0.00021 0.00011 2.54563 R14 2.53747 -0.00048 0.00010 -0.00115 -0.00105 2.53643 R15 2.19955 -0.00019 0.00006 -0.00027 -0.00021 2.19934 R16 2.04357 0.00012 -0.00007 0.00042 0.00035 2.04391 R17 2.04011 0.00010 -0.00008 0.00041 0.00033 2.04043 R18 2.94825 -0.00003 0.00015 -0.00043 -0.00028 2.94797 R19 2.05415 -0.00005 -0.00022 0.00056 0.00034 2.05450 R20 2.06352 0.00006 -0.00019 0.00060 0.00041 2.06394 R21 2.97238 -0.00060 0.00119 -0.00461 -0.00342 2.96896 R22 2.80618 0.00012 -0.00036 0.00153 0.00117 2.80734 R23 2.64865 0.00000 -0.00016 0.00046 0.00030 2.64895 R24 2.64260 0.00001 0.00070 -0.00155 -0.00086 2.64175 R25 2.62629 0.00007 -0.00013 0.00046 0.00034 2.62663 R26 2.04541 0.00008 -0.00003 0.00026 0.00024 2.04564 R27 2.64179 0.00021 0.00015 -0.00027 -0.00012 2.64167 R28 2.62569 -0.00059 0.00009 -0.00069 -0.00060 2.62509 R29 2.05923 -0.00005 -0.00001 -0.00000 -0.00002 2.05921 R30 2.59326 -0.00063 0.00003 -0.00071 -0.00068 2.59257 R31 2.61314 -0.00065 -0.00014 -0.00075 -0.00088 2.61225 R32 2.04870 0.00010 -0.00014 0.00029 0.00015 2.04886 R33 2.66288 -0.00008 0.00006 0.00007 0.00013 2.66300 R34 2.04248 0.00000 -0.00006 0.00016 0.00010 2.04258 R35 2.78815 -0.00002 0.00005 -0.00020 -0.00015 2.78800 R36 2.65583 -0.00012 0.00008 -0.00040 -0.00032 2.65551 R37 2.65647 0.00022 0.00008 0.00012 0.00021 2.65668 R38 2.62506 -0.00021 -0.00006 -0.00013 -0.00019 2.62487 R39 2.04788 0.00013 -0.00014 0.00060 0.00046 2.04834 R40 2.65480 0.00014 0.00008 -0.00002 0.00007 2.65487 R41 2.04814 0.00007 -0.00009 0.00037 0.00028 2.04841 R42 2.65676 -0.00004 0.00006 -0.00022 -0.00016 2.65660 R43 2.70777 -0.00001 -0.00012 0.00031 0.00019 2.70795 R44 2.62306 -0.00019 -0.00010 -0.00002 -0.00012 2.62294 R45 2.04841 0.00010 -0.00008 0.00038 0.00030 2.04871 R46 2.04697 -0.00000 -0.00008 0.00021 0.00013 2.04710 A1 1.55195 -0.00048 -0.00012 -0.00072 -0.00084 1.55110 A2 1.91150 -0.00017 0.00063 -0.00236 -0.00173 1.90977 A3 1.78730 0.00070 -0.00031 0.00278 0.00247 1.78977 A4 1.78346 0.00073 -0.00033 0.00309 0.00276 1.78622 A5 1.91295 -0.00051 0.00025 -0.00189 -0.00164 1.91131 A6 2.11344 0.00022 0.00007 0.00040 0.00047 2.11391 A7 2.25652 0.00029 -0.00030 0.00149 0.00118 2.25770 A8 1.96424 -0.00032 -0.00034 -0.00012 -0.00046 1.96378 A9 2.01317 -0.00080 0.00034 -0.00344 -0.00310 2.01007 A10 2.14943 0.00039 -0.00015 0.00162 0.00147 2.15089 A11 2.12058 0.00041 -0.00020 0.00181 0.00161 2.12219 A12 1.92788 -0.00012 0.00005 -0.00053 -0.00048 1.92740 A13 2.21415 0.00008 0.00011 -0.00002 0.00009 2.21424 A14 2.14115 0.00005 -0.00015 0.00055 0.00039 2.14154 A15 1.96666 -0.00007 -0.00020 0.00019 -0.00001 1.96665 A16 1.87541 0.00010 0.00040 -0.00014 0.00027 1.87568 A17 1.90410 0.00002 -0.00053 0.00108 0.00056 1.90466 A18 1.91869 -0.00001 0.00061 -0.00166 -0.00105 1.91764 A19 1.88537 -0.00009 -0.00004 -0.00071 -0.00075 1.88461 A20 1.91336 0.00005 -0.00026 0.00132 0.00105 1.91442 A21 1.83152 -0.00023 -0.00070 0.00146 0.00076 1.83228 A22 1.95360 0.00032 -0.00026 0.00133 0.00107 1.95467 A23 1.95871 -0.00021 -0.00110 -0.00043 -0.00152 1.95719 A24 1.93379 0.00021 0.00090 -0.00090 0.00000 1.93379 A25 1.92185 0.00033 0.00028 0.00049 0.00077 1.92263 A26 1.86559 -0.00040 0.00087 -0.00190 -0.00103 1.86456 A27 2.09454 0.00084 -0.00132 0.00439 0.00307 2.09761 A28 2.13167 -0.00087 0.00167 -0.00508 -0.00340 2.12827 A29 2.05595 0.00003 -0.00031 0.00056 0.00025 2.05621 A30 2.07342 -0.00018 0.00021 -0.00091 -0.00070 2.07272 A31 2.13475 0.00024 -0.00028 0.00123 0.00095 2.13570 A32 2.07410 -0.00006 0.00011 -0.00055 -0.00044 2.07366 A33 2.06215 0.00004 -0.00016 0.00040 0.00024 2.06239 A34 2.08810 -0.00012 0.00023 -0.00103 -0.00079 2.08730 A35 2.13190 0.00008 -0.00006 0.00071 0.00066 2.13256 A36 2.07693 -0.00030 0.00027 -0.00115 -0.00088 2.07605 A37 2.06242 0.00023 -0.00018 0.00101 0.00084 2.06325 A38 2.14281 0.00007 -0.00008 0.00016 0.00008 2.14289 A39 2.06906 0.00051 -0.00041 0.00131 0.00090 2.06996 A40 2.04412 -0.00021 0.00082 -0.00235 -0.00153 2.04258 A41 2.08215 0.00035 -0.00119 0.00302 0.00183 2.08398 A42 2.15620 -0.00013 0.00032 -0.00050 -0.00017 2.15603 A43 2.23979 -0.00091 -0.00075 -0.00134 -0.00209 2.23770 A44 2.03470 0.00040 0.00060 0.00003 0.00063 2.03533 A45 2.00869 0.00052 0.00015 0.00131 0.00147 2.01016 A46 1.96087 0.00046 0.00037 0.00024 0.00061 1.96148 A47 2.19471 -0.00071 -0.00052 -0.00057 -0.00109 2.19362 A48 2.12658 0.00025 0.00010 0.00034 0.00045 2.12703 A49 1.95337 0.00006 0.00015 -0.00014 0.00002 1.95339 A50 2.09761 0.00006 -0.00030 0.00113 0.00083 2.09844 A51 2.23216 -0.00012 0.00015 -0.00097 -0.00081 2.23134 A52 1.99425 0.00029 -0.00007 0.00080 0.00074 1.99498 A53 2.10123 -0.00017 0.00014 -0.00068 -0.00054 2.10069 A54 2.18769 -0.00011 -0.00008 -0.00013 -0.00021 2.18747 A55 2.12160 0.00001 -0.00027 0.00070 0.00043 2.12203 A56 2.08344 0.00001 0.00011 -0.00030 -0.00019 2.08325 A57 2.07815 -0.00002 0.00015 -0.00040 -0.00025 2.07790 A58 2.10625 -0.00003 -0.00010 0.00012 0.00002 2.10627 A59 2.10845 -0.00002 0.00015 -0.00043 -0.00028 2.10816 A60 2.06848 0.00005 -0.00005 0.00031 0.00026 2.06874 A61 2.09030 0.00010 -0.00014 0.00062 0.00048 2.09078 A62 2.09812 -0.00004 -0.00012 0.00020 0.00008 2.09820 A63 2.09476 -0.00006 0.00025 -0.00081 -0.00056 2.09420 A64 2.09480 -0.00008 0.00029 -0.00095 -0.00065 2.09414 A65 2.09364 0.00025 -0.00007 0.00087 0.00080 2.09444 A66 2.09475 -0.00017 -0.00022 0.00007 -0.00015 2.09460 A67 2.08985 0.00002 -0.00022 0.00059 0.00037 2.09022 A68 2.09412 -0.00004 0.00027 -0.00086 -0.00059 2.09353 A69 2.09922 0.00003 -0.00005 0.00027 0.00021 2.09943 A70 2.10702 0.00001 0.00001 0.00002 0.00003 2.10705 A71 2.08098 -0.00006 0.00023 -0.00082 -0.00059 2.08039 A72 2.09519 0.00005 -0.00024 0.00080 0.00056 2.09575 A73 3.15543 -0.00115 -0.00334 -0.03845 -0.04179 3.11364 A74 3.14209 -0.00004 -0.00022 -0.00118 -0.00140 3.14069 D1 -0.01255 0.00025 0.00308 0.00336 0.00644 -0.00611 D2 3.08085 0.00017 0.00202 0.00368 0.00570 3.08655 D3 0.00743 -0.00026 -0.00325 -0.00308 -0.00633 0.00109 D4 3.13969 -0.00008 -0.00078 -0.00173 -0.00251 3.13719 D5 -2.92339 -0.00007 -0.00217 0.00511 0.00294 -2.92044 D6 -0.82484 0.00021 -0.00166 0.00566 0.00400 -0.82084 D7 1.27289 -0.00022 -0.00149 0.00385 0.00236 1.27525 D8 -0.00069 0.00020 0.00115 0.00273 0.00387 0.00318 D9 3.13719 -0.00004 -0.00015 -0.00105 -0.00121 3.13598 D10 -0.00308 -0.00008 -0.00029 -0.00108 -0.00138 -0.00446 D11 3.13947 -0.00009 -0.00003 -0.00238 -0.00241 3.13706 D12 -0.00569 0.00017 0.00119 0.00223 0.00343 -0.00226 D13 -3.12427 0.00013 0.00065 0.00238 0.00304 -3.12123 D14 0.00398 -0.00023 -0.00147 -0.00312 -0.00459 -0.00061 D15 -3.13397 0.00001 -0.00019 0.00059 0.00040 -3.13357 D16 0.00579 -0.00006 -0.00058 -0.00074 -0.00132 0.00446 D17 -3.13672 -0.00005 -0.00084 0.00049 -0.00034 -3.13706 D18 3.12192 -0.00003 0.00002 -0.00093 -0.00091 3.12101 D19 -0.02058 -0.00001 -0.00023 0.00030 0.00007 -0.02051 D20 1.79110 0.00007 0.00134 -0.00251 -0.00116 1.78994 D21 -0.32505 0.00006 0.00043 -0.00045 -0.00003 -0.32508 D22 -2.39818 -0.00008 0.00080 -0.00254 -0.00174 -2.39992 D23 -1.32248 0.00004 0.00068 -0.00227 -0.00160 -1.32408 D24 2.84455 0.00003 -0.00024 -0.00022 -0.00046 2.84409 D25 0.77141 -0.00011 0.00013 -0.00231 -0.00217 0.76924 D26 0.01438 -0.00018 -0.00202 -0.00270 -0.00472 0.00966 D27 -3.08118 -0.00007 -0.00098 -0.00298 -0.00396 -3.08514 D28 -0.00884 -0.00002 -0.00049 0.00034 -0.00016 -0.00899 D29 3.13927 0.00005 0.00058 0.00116 0.00174 3.14101 D30 1.13217 0.00011 -0.00122 -0.00248 -0.00370 1.12847 D31 -0.97947 -0.00025 -0.00096 -0.00448 -0.00544 -0.98491 D32 -3.03965 -0.00009 -0.00278 -0.00188 -0.00466 -3.04430 D33 -3.05969 0.00019 -0.00041 -0.00368 -0.00409 -3.06378 D34 1.11185 -0.00017 -0.00016 -0.00567 -0.00583 1.10602 D35 -0.94832 -0.00002 -0.00198 -0.00307 -0.00505 -0.95337 D36 -0.97250 0.00020 -0.00040 -0.00348 -0.00388 -0.97638 D37 -3.08414 -0.00017 -0.00015 -0.00547 -0.00562 -3.08976 D38 1.13887 -0.00001 -0.00197 -0.00287 -0.00484 1.13403 D39 -0.02467 -0.00031 -0.00296 0.00166 -0.00130 -0.02597 D40 -3.11667 -0.00038 -0.00398 0.00467 0.00069 -3.11599 D41 2.01312 -0.00026 -0.00342 0.00374 0.00032 2.01344 D42 -1.07889 -0.00033 -0.00444 0.00675 0.00231 -1.07658 D43 -2.17594 0.00001 -0.00202 0.00265 0.00063 -2.17530 D44 1.01524 -0.00005 -0.00304 0.00566 0.00262 1.01786 D45 0.13060 -0.00015 -0.00160 -0.00057 -0.00218 0.12842 D46 -3.01271 -0.00014 -0.00215 0.00078 -0.00136 -3.01408 D47 -1.90271 0.00006 -0.00025 -0.00244 -0.00268 -1.90540 D48 1.23716 0.00006 -0.00079 -0.00108 -0.00187 1.23529 D49 2.27869 -0.00015 -0.00203 -0.00048 -0.00250 2.27619 D50 -0.86462 -0.00014 -0.00257 0.00088 -0.00169 -0.86631 D51 -3.11249 0.00001 -0.00071 0.00186 0.00116 -3.11133 D52 -0.01745 -0.00012 0.00058 -0.00401 -0.00344 -0.02089 D53 -0.01836 0.00005 0.00032 -0.00118 -0.00086 -0.01922 D54 3.07668 -0.00009 0.00161 -0.00706 -0.00545 3.07123 D55 0.05108 -0.00025 0.00165 -0.00703 -0.00538 0.04570 D56 -3.13143 0.00002 0.00037 -0.00205 -0.00168 -3.13312 D57 -3.04197 -0.00034 0.00068 -0.00420 -0.00352 -3.04549 D58 0.05870 -0.00006 -0.00061 0.00079 0.00018 0.05888 D59 -3.13953 -0.00008 -0.00039 -0.00073 -0.00112 -3.14066 D60 -0.04714 0.00001 0.00002 0.00138 0.00140 -0.04574 D61 0.04697 0.00003 -0.00162 0.00489 0.00326 0.05024 D62 3.13937 0.00013 -0.00121 0.00700 0.00578 -3.13803 D63 -3.11668 0.00004 0.00033 0.00099 0.00132 -3.11536 D64 0.07221 0.00005 0.00008 0.00038 0.00046 0.07268 D65 0.07482 -0.00006 -0.00008 -0.00119 -0.00126 0.07355 D66 -3.01947 -0.00005 -0.00032 -0.00179 -0.00212 -3.02159 D67 -0.03479 0.00005 -0.00019 0.00074 0.00055 -0.03423 D68 3.05721 0.00004 0.00007 0.00140 0.00147 3.05868 D69 3.06817 0.00029 -0.00072 0.00440 0.00369 3.07185 D70 -0.03166 0.00002 0.00054 -0.00056 -0.00002 -0.03168 D71 0.06779 -0.00003 0.00031 -0.00191 -0.00160 0.06619 D72 -3.12627 -0.00012 -0.00085 -0.00157 -0.00241 -3.12868 D73 -3.07211 -0.00003 0.00084 -0.00325 -0.00240 -3.07451 D74 0.01702 -0.00012 -0.00031 -0.00291 -0.00322 0.01380 D75 -0.00103 0.00021 0.00292 0.00230 0.00522 0.00419 D76 3.13367 0.00014 0.00178 0.00143 0.00322 3.13689 D77 -3.13241 0.00002 0.00021 0.00081 0.00103 -3.13139 D78 0.00229 -0.00005 -0.00093 -0.00005 -0.00098 0.00131 D79 -3.08286 -0.00006 -0.00069 -0.00137 -0.00206 -3.08492 D80 0.05826 -0.00005 -0.00061 -0.00119 -0.00179 0.05646 D81 0.06601 0.00002 0.00051 -0.00046 0.00006 0.06607 D82 -3.07606 0.00003 0.00060 -0.00028 0.00032 -3.07574 D83 -3.13965 0.00000 -0.00001 0.00010 0.00009 -3.13956 D84 0.00666 0.00000 -0.00007 0.00026 0.00019 0.00685 D85 0.00242 -0.00001 -0.00010 -0.00008 -0.00017 0.00224 D86 -3.13446 -0.00001 -0.00015 0.00007 -0.00007 -3.13453 D87 3.13981 -0.00000 0.00001 -0.00014 -0.00013 3.13968 D88 -0.00040 -0.00001 0.00000 -0.00033 -0.00033 -0.00073 D89 -0.00224 0.00001 0.00009 0.00004 0.00012 -0.00212 D90 3.14073 0.00000 0.00008 -0.00016 -0.00007 3.14065 D91 -0.00084 0.00000 0.00003 0.00006 0.00008 -0.00075 D92 -3.14087 0.00000 0.00000 0.00011 0.00011 -3.14076 D93 3.13615 0.00000 0.00008 -0.00010 -0.00002 3.13613 D94 -0.00388 0.00000 0.00005 -0.00004 0.00001 -0.00387 D95 -0.00095 0.00000 0.00005 0.00001 0.00006 -0.00089 D96 3.14121 0.00000 0.00002 -0.00000 0.00002 3.14123 D97 3.13908 0.00000 0.00008 -0.00004 0.00003 3.13912 D98 -0.00194 0.00000 0.00005 -0.00005 -0.00000 -0.00195 D99 0.00113 -0.00001 -0.00006 -0.00005 -0.00011 0.00101 D100 -3.14104 -0.00000 -0.00003 -0.00001 -0.00004 -3.14108 D101 -3.14103 -0.00000 -0.00003 -0.00004 -0.00007 -3.14110 D102 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D103 0.00049 0.00000 -0.00001 0.00003 0.00002 0.00051 D104 3.14069 0.00001 -0.00001 0.00022 0.00022 3.14091 D105 -3.14053 -0.00000 -0.00004 -0.00001 -0.00006 -3.14058 D106 -0.00032 0.00000 -0.00004 0.00018 0.00014 -0.00018 Item Value Threshold Converged? Maximum Force 0.001148 0.000002 NO RMS Force 0.000252 0.000001 NO Maximum Displacement 0.084183 0.000006 NO RMS Displacement 0.009501 0.000004 NO Predicted change in Energy=-4.975633D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178867 5.332074 7.732094 2 9 0 -0.368421 7.457711 1.380700 3 9 0 2.924830 10.164063 4.797952 4 8 0 2.670147 5.919331 5.010999 5 1 0 1.721577 5.722971 4.974054 6 7 0 5.260835 6.051755 1.666013 7 7 0 4.960658 8.130562 2.527300 8 7 0 4.757134 7.180153 3.484199 9 7 0 1.853418 7.719385 8.753341 10 7 0 -0.055759 9.128281 16.006653 11 6 0 5.257861 7.401263 1.462673 12 6 0 4.938085 5.953033 2.947302 13 6 0 4.376166 7.545983 4.834799 14 6 0 2.857818 7.320997 5.113346 15 6 0 1.977851 8.109620 4.077924 16 6 0 1.159505 7.415943 3.175670 17 6 0 0.421199 8.141807 2.248313 18 6 0 0.427066 9.539449 2.221529 19 6 0 1.263304 10.225161 3.093429 20 6 0 2.023718 9.503256 3.978197 21 6 0 2.502587 7.836497 6.460576 22 6 0 2.170270 7.114993 7.591890 23 6 0 1.761463 5.491923 9.365161 24 6 0 1.630443 6.842655 9.744896 25 6 0 1.270815 7.318585 11.094267 26 6 0 1.097644 6.427615 12.167056 27 6 0 0.756634 6.896066 13.429453 28 6 0 0.583262 8.274351 13.639233 29 6 0 0.756044 9.174485 12.573301 30 6 0 1.096663 8.695920 11.315726 31 6 0 0.231012 8.762500 14.939649 32 1 0 5.487671 7.857653 0.509395 33 1 0 4.825253 5.043857 3.518730 34 1 0 1.117438 6.334694 3.144788 35 1 0 -0.260851 10.044650 1.544060 36 1 0 2.501385 8.913691 6.583698 37 1 0 1.623264 4.613772 9.980035 38 1 0 1.231346 5.360804 12.029410 39 1 0 0.625675 6.202156 14.251849 40 1 0 0.622583 10.238009 12.735933 41 1 0 1.230452 9.384902 10.490560 42 1 0 4.625416 8.595381 4.971281 43 1 0 4.942674 6.938040 5.543564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165697 0.000000 3 F 5.702085 5.463282 0.000000 4 O 2.826762 4.977809 4.257699 0.000000 5 H 2.822888 4.504399 4.604577 0.969385 0.000000 6 N 6.842062 5.809186 5.672481 4.232982 4.855676 7 N 6.531445 5.492404 3.665458 4.037913 4.719613 8 N 5.301647 5.547347 3.739920 2.876856 3.682072 9 N 2.616890 7.704601 4.771737 4.232300 4.276220 10 N 9.374064 14.724370 11.644386 11.774223 11.682178 11 C 7.284736 5.627162 4.919368 4.634976 5.258495 12 C 5.558157 5.733873 5.021043 3.066516 3.808750 13 C 4.257210 5.869387 2.993673 2.363798 3.223291 14 C 3.357771 4.935581 2.861291 1.417873 1.965740 15 C 4.594358 3.633868 2.374014 2.479369 2.562191 16 C 5.112984 2.357588 3.646962 2.808971 2.533035 17 C 6.407483 1.358028 4.105892 4.198762 3.869292 18 C 7.151023 2.381895 3.642379 5.090954 4.880334 19 C 6.804246 3.640707 2.381134 4.918989 4.900662 20 C 5.613784 4.080879 1.385881 3.785375 3.920915 21 C 2.827311 5.847333 2.891396 2.409331 2.699392 22 C 1.788443 6.718727 4.203842 2.887989 2.998686 23 C 1.693129 8.494254 6.636393 4.468457 4.397362 24 C 2.575655 8.621690 6.097495 4.933893 4.901320 25 C 4.009363 9.851895 7.104653 6.397045 6.340834 26 C 4.694480 10.934163 8.461876 7.344404 7.254315 27 C 6.076901 12.114192 9.480701 8.688263 8.590753 28 C 6.789495 12.322509 9.339283 9.184096 9.104429 29 C 6.342385 11.379194 8.132586 8.452706 8.402009 30 C 5.032797 10.118516 6.926689 7.066461 7.031766 31 C 8.216497 13.634768 10.586551 10.611837 10.524904 32 H 8.336313 5.934049 5.502672 5.653315 6.218803 33 H 4.983860 6.113274 5.609325 2.763658 3.494563 34 H 4.814068 2.565337 4.545732 2.462961 2.021238 35 H 8.151831 2.594322 4.555286 6.134221 5.862746 36 H 3.775025 6.117749 2.220726 3.386451 3.657834 37 H 2.424436 9.273800 7.704141 5.243259 5.128336 38 H 4.400630 10.970474 8.844952 7.186111 7.081633 39 H 6.758451 12.970395 10.505189 9.468536 9.354576 40 H 7.178344 11.732581 8.265431 9.083947 9.046553 41 H 4.993400 9.447751 5.990308 6.641422 6.639486 42 H 4.925125 6.254996 2.320086 3.314498 4.084486 43 H 3.873941 6.768104 3.877481 2.546718 3.489442 6 7 8 9 10 6 N 0.000000 7 N 2.270101 0.000000 8 N 2.198363 1.363948 0.000000 9 N 8.038763 6.970480 6.040380 0.000000 10 N 15.600806 14.417102 13.556216 7.631545 0.000000 11 C 1.364744 1.324250 2.094322 8.052656 15.580260 12 C 1.324997 2.217779 1.351601 6.807735 14.337619 13 C 3.613386 2.451105 1.450203 4.663614 12.122539 14 C 4.389713 3.430010 2.506264 3.796984 11.420128 15 C 4.564002 3.361847 2.990122 4.693324 12.143633 16 C 4.578317 3.921713 3.618525 5.628854 13.001657 17 C 5.303723 4.548038 4.610046 6.674210 13.801903 18 C 5.986479 4.757302 5.090197 6.929046 13.799704 19 C 5.952738 4.286989 4.650981 6.217858 13.026681 20 C 5.266686 3.551761 3.621105 5.100313 12.212640 21 C 5.812149 4.647499 3.791120 2.385772 9.967017 22 C 6.767429 5.870922 4.854816 1.347090 8.934023 23 C 8.475606 7.997100 6.812479 2.311788 7.786836 24 C 8.892336 8.052499 7.006171 1.342220 6.875824 25 C 10.315866 9.363075 8.371781 2.445404 5.400586 26 C 11.302449 10.523678 9.452522 3.727374 4.833885 27 C 12.624549 11.749670 10.723469 4.873070 3.504957 28 C 13.045215 11.943924 11.033730 5.078703 2.596579 29 C 12.207110 10.940325 10.129060 4.232452 3.528323 30 C 10.837384 9.616991 8.776640 2.844664 4.849723 31 C 14.451183 13.297944 12.418411 6.480023 1.163843 32 H 2.156498 2.103369 3.137220 9.010525 16.507850 33 H 2.153637 3.244844 2.137661 6.587215 14.016241 34 H 4.408467 4.286814 3.751985 5.823649 13.213935 35 H 6.815211 5.647535 6.095051 7.864523 14.493046 36 H 6.323675 4.807877 4.207190 2.559996 9.766121 37 H 9.188182 8.890966 7.655281 3.347025 7.714923 38 H 11.140655 10.576834 9.421350 4.084422 5.627521 39 H 13.413077 12.648158 11.574443 5.834632 3.479353 40 H 12.711461 11.290545 10.584874 4.870263 3.519837 41 H 10.257996 8.882641 8.147852 2.485953 5.669874 42 H 4.218838 2.510277 2.057093 4.770253 11.999033 43 H 3.990255 3.243498 2.081833 4.522905 11.800751 11 12 13 14 15 11 C 0.000000 12 C 2.098512 0.000000 13 C 3.488490 2.532960 0.000000 14 C 4.369676 3.300089 1.559996 0.000000 15 C 4.254383 3.833035 2.577298 1.571104 0.000000 16 C 4.441970 4.058315 3.621675 2.578347 1.401763 17 C 4.955698 5.067700 4.763054 3.849579 2.402432 18 C 5.337067 5.808478 5.137945 4.380947 2.809902 19 C 5.156574 5.637060 4.460973 3.880298 2.440353 20 C 4.604988 4.707479 3.177845 2.597410 1.397952 21 C 5.723635 4.671422 2.497569 1.485583 2.454990 22 C 6.868950 5.530203 3.557145 2.580376 3.657085 23 C 8.849841 7.175825 5.619610 4.756620 5.903731 24 C 9.058997 7.611781 5.669455 4.815238 5.817256 25 C 10.424537 9.038066 6.991127 6.187891 7.096105 26 C 11.525589 9.998904 8.109343 7.324695 8.308909 27 C 12.795316 11.324722 9.348341 8.587967 9.508690 28 C 13.072214 11.775839 9.614297 8.875428 9.663884 29 C 12.118446 10.978483 8.697225 7.968927 8.648595 30 C 10.773781 9.607834 7.353904 6.592540 7.314780 31 C 14.448220 13.185827 10.989550 10.272987 11.020652 32 H 1.081593 3.142135 4.476796 5.329211 5.011658 33 H 3.157829 1.079751 2.862577 3.405726 4.221292 34 H 4.594582 3.844738 3.865574 2.806588 2.182067 35 H 6.119665 6.763087 6.210815 5.466643 3.895714 36 H 6.009201 5.284541 2.905869 2.196736 2.683192 37 H 9.670877 7.889296 6.530680 5.704196 6.868886 38 H 11.490528 9.827275 8.150296 7.370190 8.446265 39 H 13.654964 12.101724 10.225111 9.473463 10.439136 40 H 12.514764 11.523969 9.152284 8.462213 9.018199 41 H 10.082539 9.078822 6.727910 5.985185 6.580794 42 H 3.759819 3.343091 1.087193 2.183722 2.836133 43 H 4.119174 2.776840 1.092188 2.162954 3.508686 16 17 18 19 20 16 C 0.000000 17 C 1.389952 0.000000 18 C 2.440519 1.397911 0.000000 19 C 2.812338 2.400776 1.389139 0.000000 20 C 2.397455 2.722887 2.374130 1.371930 0.000000 21 C 3.573701 4.708349 5.017704 4.310362 3.028135 22 C 4.540398 5.715541 6.144716 5.543635 4.334058 23 C 6.509532 7.711531 8.318327 7.873140 6.721529 24 C 6.610989 7.703819 8.082195 7.471155 6.363040 25 C 7.919978 8.924710 9.185294 8.512441 7.481851 26 C 9.045753 10.088483 10.442543 9.837658 8.796282 27 C 10.274855 11.255322 11.520141 10.870740 9.885807 28 C 10.514517 11.392844 11.488640 10.746260 9.844833 29 C 9.569260 10.381904 10.363427 9.551399 8.694303 30 C 8.240315 9.109405 9.157746 8.364958 7.439795 31 C 11.877143 12.707928 12.743339 11.980732 11.131754 32 H 5.102661 5.364114 5.600854 5.488861 5.171031 33 H 4.379748 5.532355 6.421615 6.301926 5.286393 34 H 1.082507 2.134027 3.405800 3.893539 3.399367 35 H 3.404359 2.140555 1.089688 2.180866 3.381921 36 H 3.957088 4.870168 4.870615 3.928712 2.713740 37 H 7.373372 8.583211 9.267556 8.890591 7.751740 38 H 9.089415 10.200989 10.691234 10.174220 9.088993 39 H 11.155268 12.160960 12.486216 11.878615 10.881163 40 H 9.982533 10.696952 10.539398 9.663776 8.899493 41 H 7.575582 8.374652 8.309404 7.444774 6.561566 42 H 4.077724 5.029486 5.106716 4.181664 2.929042 43 H 4.488617 5.722891 6.180127 5.508729 4.189393 21 22 23 24 25 21 C 0.000000 22 C 1.382344 0.000000 23 C 3.805642 2.438435 0.000000 24 C 3.540497 2.236295 1.409200 0.000000 25 C 4.822509 3.621755 2.562662 1.475345 0.000000 26 C 6.043404 4.749227 3.027671 2.514556 1.405237 27 C 7.245551 6.010278 4.415855 3.787130 2.428168 28 C 7.443698 6.358700 5.234287 4.279275 2.804117 29 C 6.496617 5.572791 4.986412 3.768538 2.428353 30 C 5.127154 4.185560 3.809496 2.487371 1.405853 31 C 8.826790 7.775896 6.641828 5.712238 4.237103 32 H 6.657907 7.856108 9.894740 10.059966 11.406664 33 H 4.674192 5.284806 6.615763 7.225485 8.671630 34 H 3.894675 4.636166 6.310156 6.639475 8.011602 35 H 6.056786 7.146292 9.272901 9.004636 10.049074 36 H 1.084208 2.088398 4.471300 3.878261 4.940031 37 H 4.852397 3.501222 1.080887 2.241264 2.946480 38 H 6.225514 4.863161 2.719639 2.752120 2.170013 39 H 8.179108 6.897398 5.066969 4.661805 3.410711 40 H 6.977233 6.213674 5.931651 4.635785 3.411496 41 H 4.500739 3.799741 4.087026 2.679370 2.153081 42 H 2.701908 3.884184 6.094248 5.901637 7.097500 43 H 2.757202 3.451547 5.178413 5.350810 6.666158 26 27 28 29 30 26 C 0.000000 27 C 1.389022 0.000000 28 C 2.417091 1.404897 0.000000 29 C 2.797681 2.433966 1.405811 0.000000 30 C 2.422802 2.796951 2.416607 1.388000 0.000000 31 C 3.726931 2.457752 1.432987 2.458657 3.726474 32 H 12.538676 13.792580 14.022108 13.025367 11.694461 33 H 9.518581 10.872294 11.439194 10.752014 9.382595 34 H 9.022768 10.306291 10.685550 9.853521 8.505294 35 H 11.303826 12.337399 12.253150 11.110150 9.957277 36 H 6.270961 7.347063 7.339519 6.244164 4.940927 37 H 2.889527 4.225920 5.279316 5.317632 4.327275 38 H 1.083932 2.131315 3.391210 3.881481 3.413281 39 H 2.149407 1.083973 2.161270 3.416030 3.880916 40 H 3.881805 3.415776 2.161817 1.084133 2.149367 41 H 3.402032 3.880193 3.400929 2.146428 1.083279 42 H 8.302021 9.454936 9.569507 8.549743 7.260453 43 H 7.675639 8.928154 9.291397 8.482144 7.155403 31 32 33 34 35 31 C 0.000000 32 H 15.384520 0.000000 33 H 12.859734 4.172810 0.000000 34 H 12.074715 5.325752 3.943855 0.000000 35 H 13.465796 6.236905 7.401061 4.269166 0.000000 36 H 8.660218 6.850567 5.456189 4.515820 5.857214 37 H 6.614233 10.730770 7.223999 7.066684 10.208329 38 H 4.587123 12.532410 9.243824 8.938564 11.580485 39 H 2.680333 14.670880 11.583521 11.118732 13.305585 40 H 2.680825 13.372486 11.384132 10.366812 11.228351 41 H 4.602245 10.958104 8.965136 7.954677 9.093905 42 H 10.895278 4.603928 3.842286 4.555512 6.141810 43 H 10.668403 5.146413 2.775188 4.555281 7.261111 36 37 38 39 40 36 H 0.000000 37 H 5.549370 0.000000 38 H 6.625088 2.216211 0.000000 39 H 8.346931 4.665463 2.452336 0.000000 40 H 6.567626 6.342584 4.965572 4.311163 0.000000 41 H 4.135321 4.814417 4.308297 4.964164 2.477700 42 H 2.685650 7.067796 8.473451 10.385297 8.888797 43 H 3.308318 6.008576 7.637265 9.747422 9.015717 41 42 43 41 H 0.000000 42 H 6.527753 0.000000 43 H 6.651353 1.781836 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): 0.3096989 0.0578066 0.0546163 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7032555335 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41437.chk" B after Tr= 0.003467 0.000139 -0.001760 Rot= 1.000000 -0.000094 -0.000026 -0.000127 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37679808. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 2924 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1790. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3338 1784. Error on total polarization charges = 0.01040 SCF Done: E(RB3LYP) = -1754.75200144 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000006924 -0.000223095 -0.000206690 2 9 0.000172284 0.000100324 0.000188906 3 9 -0.000219826 0.000289644 -0.000021837 4 8 -0.000129027 -0.000353641 0.000179182 5 1 0.000115979 -0.000008805 -0.000048488 6 7 -0.000159767 -0.000321277 0.000154711 7 7 -0.000159070 0.000313725 0.000002629 8 7 0.000018121 -0.000013958 0.000008802 9 7 -0.000004119 0.000017298 -0.000167996 10 7 -0.000004149 0.001068944 -0.000273973 11 6 0.000079196 -0.000097926 0.000508900 12 6 0.000109766 -0.000057660 -0.000498155 13 6 0.000310504 0.000015481 -0.000106437 14 6 0.000299711 0.000650119 -0.000458291 15 6 -0.000175027 -0.000783034 -0.000158889 16 6 0.000074299 0.000196634 0.000103693 17 6 -0.000145325 -0.000452599 -0.000117532 18 6 0.000125255 0.000617125 0.000058896 19 6 0.000159669 -0.000579178 0.000100246 20 6 -0.000341224 0.000760037 -0.000102868 21 6 -0.000165740 0.000055747 0.000298449 22 6 -0.000038562 0.000260446 0.000133608 23 6 -0.000008758 0.000145679 0.000192512 24 6 0.000064504 -0.000223660 -0.000196241 25 6 0.000007883 -0.000026871 0.000042153 26 6 -0.000042338 0.000040624 0.000141964 27 6 -0.000012460 -0.000243885 0.000156777 28 6 0.000003421 0.001356460 -0.000427070 29 6 0.000083995 -0.000169991 -0.000264460 30 6 -0.000048360 0.000296852 0.000084598 31 6 0.000008209 -0.002284338 0.000619728 32 1 -0.000028134 -0.000018527 0.000076240 33 1 0.000022390 0.000020030 -0.000025798 34 1 -0.000012951 -0.000041459 -0.000028033 35 1 0.000027324 -0.000005352 0.000060286 36 1 0.000058206 -0.000054849 0.000015005 37 1 -0.000003934 0.000044922 -0.000011986 38 1 -0.000021454 0.000039295 0.000048161 39 1 0.000005900 -0.000004860 -0.000023778 40 1 0.000011351 0.000003759 -0.000031857 41 1 -0.000005098 -0.000037189 0.000034516 42 1 -0.000011737 -0.000253625 0.000060409 43 1 -0.000027831 -0.000037366 -0.000099992 ------------------------------------------------------------------- Cartesian Forces: Max 0.002284338 RMS 0.000332150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002420263 RMS 0.000220413 Search for a local minimum. Step number 6 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= 4.93D-06 DEPred=-4.98D-05 R=-9.90D-02 Trust test=-9.90D-02 RLast= 5.12D-02 DXMaxT set to 1.34D-01 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00230 0.00832 0.01026 0.01053 0.01080 Eigenvalues --- 0.01259 0.01376 0.01491 0.01579 0.01618 Eigenvalues --- 0.01650 0.01733 0.01758 0.01906 0.01966 Eigenvalues --- 0.02020 0.02021 0.02034 0.02080 0.02085 Eigenvalues --- 0.02093 0.02129 0.02129 0.02151 0.02161 Eigenvalues --- 0.02162 0.02166 0.02194 0.02240 0.02243 Eigenvalues --- 0.02266 0.02400 0.02403 0.02450 0.02486 Eigenvalues --- 0.03346 0.04407 0.05374 0.05832 0.07074 Eigenvalues --- 0.07278 0.07961 0.09398 0.11642 0.12907 Eigenvalues --- 0.15629 0.15990 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16014 0.16030 Eigenvalues --- 0.16175 0.17115 0.19666 0.21384 0.22089 Eigenvalues --- 0.22275 0.22970 0.23357 0.23491 0.23636 Eigenvalues --- 0.23703 0.23927 0.24421 0.24886 0.24978 Eigenvalues --- 0.24985 0.24997 0.24999 0.25132 0.25663 Eigenvalues --- 0.26080 0.26361 0.27163 0.27996 0.31889 Eigenvalues --- 0.33206 0.34353 0.34804 0.34996 0.35009 Eigenvalues --- 0.35150 0.35336 0.35382 0.35398 0.35537 Eigenvalues --- 0.35616 0.35813 0.35874 0.35929 0.36401 Eigenvalues --- 0.38708 0.40546 0.41131 0.41550 0.41880 Eigenvalues --- 0.42321 0.43280 0.43529 0.44767 0.44855 Eigenvalues --- 0.45170 0.45776 0.46086 0.46142 0.47597 Eigenvalues --- 0.47862 0.48717 0.50150 0.50500 0.52009 Eigenvalues --- 0.52492 0.52722 0.53289 0.54740 0.55050 Eigenvalues --- 0.58293 0.62041 1.25542 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-9.45561742D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.52169 0.44978 0.02853 Iteration 1 RMS(Cart)= 0.00670363 RMS(Int)= 0.00007513 Iteration 2 RMS(Cart)= 0.00007740 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37967 0.00016 -0.00070 0.00130 0.00060 3.38027 R2 3.19955 0.00011 -0.00061 0.00096 0.00035 3.19990 R3 2.56630 -0.00027 0.00053 -0.00096 -0.00043 2.56587 R4 2.61894 -0.00002 -0.00053 0.00114 0.00061 2.61954 R5 1.83187 -0.00011 -0.00042 0.00064 0.00021 1.83209 R6 2.67939 0.00035 -0.00048 0.00100 0.00052 2.67992 R7 2.57899 0.00010 0.00015 -0.00019 -0.00005 2.57895 R8 2.50388 -0.00048 0.00001 -0.00023 -0.00022 2.50366 R9 2.57749 -0.00019 -0.00042 0.00060 0.00018 2.57766 R10 2.50247 -0.00008 -0.00001 -0.00002 -0.00003 2.50244 R11 2.55416 0.00022 -0.00021 0.00045 0.00025 2.55440 R12 2.74049 -0.00020 0.00042 -0.00086 -0.00044 2.74005 R13 2.54563 -0.00018 -0.00007 0.00007 0.00000 2.54564 R14 2.53643 0.00001 0.00052 -0.00097 -0.00045 2.53597 R15 2.19934 0.00009 0.00011 -0.00016 -0.00005 2.19929 R16 2.04391 -0.00008 -0.00018 0.00023 0.00005 2.04396 R17 2.04043 -0.00003 -0.00017 0.00025 0.00008 2.04051 R18 2.94797 0.00008 0.00016 -0.00014 0.00002 2.94799 R19 2.05450 -0.00024 -0.00020 0.00013 -0.00007 2.05443 R20 2.06394 -0.00006 -0.00023 0.00031 0.00008 2.06401 R21 2.96896 0.00018 0.00184 -0.00275 -0.00091 2.96805 R22 2.80734 0.00020 -0.00062 0.00136 0.00073 2.80808 R23 2.64895 -0.00015 -0.00017 0.00018 0.00001 2.64896 R24 2.64175 0.00077 0.00053 -0.00016 0.00038 2.64212 R25 2.62663 -0.00006 -0.00018 0.00025 0.00007 2.62670 R26 2.04564 0.00004 -0.00012 0.00025 0.00014 2.04578 R27 2.64167 0.00029 0.00008 -0.00000 0.00008 2.64175 R28 2.62509 -0.00036 0.00030 -0.00061 -0.00030 2.62479 R29 2.05921 -0.00006 0.00001 -0.00005 -0.00004 2.05917 R30 2.59257 -0.00049 0.00033 -0.00080 -0.00046 2.59211 R31 2.61225 -0.00016 0.00040 -0.00089 -0.00049 2.61176 R32 2.04886 -0.00005 -0.00010 -0.00000 -0.00010 2.04876 R33 2.66300 -0.00015 -0.00005 0.00012 0.00007 2.66308 R34 2.04258 -0.00004 -0.00006 0.00006 -0.00000 2.04258 R35 2.78800 0.00011 0.00008 -0.00004 0.00005 2.78804 R36 2.65551 0.00010 0.00017 -0.00021 -0.00005 2.65547 R37 2.65668 0.00014 -0.00008 0.00026 0.00017 2.65685 R38 2.62487 -0.00018 0.00008 -0.00026 -0.00018 2.62469 R39 2.04834 -0.00005 -0.00024 0.00035 0.00011 2.04845 R40 2.65487 0.00005 -0.00002 0.00007 0.00005 2.65492 R41 2.04841 -0.00002 -0.00015 0.00023 0.00008 2.04849 R42 2.65660 0.00011 0.00009 -0.00006 0.00003 2.65663 R43 2.70795 -0.00010 -0.00011 0.00010 -0.00001 2.70794 R44 2.62294 -0.00016 0.00004 -0.00019 -0.00015 2.62279 R45 2.04871 -0.00000 -0.00016 0.00026 0.00010 2.04881 R46 2.04710 -0.00005 -0.00008 0.00007 -0.00000 2.04710 A1 1.55110 -0.00013 0.00038 -0.00081 -0.00043 1.55068 A2 1.90977 0.00007 0.00094 -0.00139 -0.00045 1.90932 A3 1.78977 -0.00023 -0.00124 0.00176 0.00052 1.79029 A4 1.78622 -0.00036 -0.00138 0.00188 0.00050 1.78672 A5 1.91131 0.00015 0.00083 -0.00118 -0.00035 1.91096 A6 2.11391 -0.00016 -0.00021 0.00016 -0.00005 2.11386 A7 2.25770 0.00001 -0.00062 0.00102 0.00040 2.25810 A8 1.96378 -0.00008 0.00016 -0.00045 -0.00028 1.96350 A9 2.01007 0.00037 0.00154 -0.00212 -0.00057 2.00950 A10 2.15089 -0.00017 -0.00073 0.00103 0.00030 2.15120 A11 2.12219 -0.00020 -0.00080 0.00107 0.00026 2.12245 A12 1.92740 0.00007 0.00024 -0.00034 -0.00010 1.92730 A13 2.21424 -0.00005 -0.00002 -0.00001 -0.00004 2.21421 A14 2.14154 -0.00002 -0.00021 0.00035 0.00014 2.14168 A15 1.96665 -0.00019 -0.00003 -0.00027 -0.00030 1.96635 A16 1.87568 0.00012 -0.00006 0.00062 0.00056 1.87624 A17 1.90466 -0.00002 -0.00036 0.00017 -0.00019 1.90447 A18 1.91764 0.00009 0.00061 -0.00067 -0.00006 1.91758 A19 1.88461 0.00003 0.00035 -0.00073 -0.00038 1.88423 A20 1.91442 -0.00003 -0.00055 0.00094 0.00039 1.91480 A21 1.83228 -0.00033 -0.00049 -0.00010 -0.00058 1.83169 A22 1.95467 -0.00003 -0.00056 0.00027 -0.00028 1.95438 A23 1.95719 0.00003 0.00054 -0.00201 -0.00147 1.95572 A24 1.93379 0.00045 0.00016 0.00103 0.00118 1.93497 A25 1.92263 0.00011 -0.00032 0.00107 0.00075 1.92338 A26 1.86456 -0.00021 0.00064 -0.00020 0.00044 1.86500 A27 2.09761 -0.00029 -0.00170 0.00185 0.00016 2.09776 A28 2.12827 0.00047 0.00192 -0.00182 0.00010 2.12837 A29 2.05621 -0.00018 -0.00018 -0.00007 -0.00025 2.05596 A30 2.07272 0.00009 0.00037 -0.00044 -0.00007 2.07265 A31 2.13570 -0.00002 -0.00050 0.00071 0.00020 2.13590 A32 2.07366 -0.00007 0.00023 -0.00043 -0.00020 2.07347 A33 2.06239 -0.00005 -0.00014 0.00013 -0.00002 2.06238 A34 2.08730 0.00006 0.00042 -0.00063 -0.00021 2.08709 A35 2.13256 -0.00001 -0.00032 0.00060 0.00028 2.13283 A36 2.07605 -0.00010 0.00047 -0.00078 -0.00031 2.07574 A37 2.06325 0.00007 -0.00043 0.00075 0.00032 2.06358 A38 2.14289 0.00003 -0.00005 0.00004 -0.00001 2.14288 A39 2.06996 0.00029 -0.00050 0.00080 0.00030 2.07026 A40 2.04258 0.00047 0.00088 -0.00068 0.00019 2.04278 A41 2.08398 -0.00038 -0.00108 0.00076 -0.00032 2.08366 A42 2.15603 -0.00009 0.00014 -0.00001 0.00014 2.15616 A43 2.23770 -0.00016 0.00087 -0.00203 -0.00116 2.23653 A44 2.03533 0.00008 -0.00020 0.00072 0.00052 2.03585 A45 2.01016 0.00007 -0.00067 0.00131 0.00064 2.01080 A46 1.96148 0.00010 -0.00023 0.00056 0.00033 1.96181 A47 2.19362 -0.00014 0.00043 -0.00097 -0.00055 2.19308 A48 2.12703 0.00004 -0.00020 0.00040 0.00020 2.12723 A49 1.95339 0.00003 0.00002 0.00004 0.00006 1.95345 A50 2.09844 0.00000 -0.00045 0.00076 0.00031 2.09875 A51 2.23134 -0.00003 0.00042 -0.00079 -0.00037 2.23097 A52 1.99498 0.00007 -0.00036 0.00068 0.00032 1.99530 A53 2.10069 0.00001 0.00028 -0.00039 -0.00011 2.10058 A54 2.18747 -0.00008 0.00009 -0.00030 -0.00021 2.18726 A55 2.12203 -0.00006 -0.00025 0.00031 0.00006 2.12210 A56 2.08325 0.00005 0.00011 -0.00012 -0.00001 2.08323 A57 2.07790 0.00001 0.00014 -0.00019 -0.00005 2.07786 A58 2.10627 0.00006 -0.00003 0.00012 0.00009 2.10636 A59 2.10816 0.00001 0.00016 -0.00019 -0.00003 2.10813 A60 2.06874 -0.00008 -0.00013 0.00008 -0.00006 2.06868 A61 2.09078 -0.00009 -0.00025 0.00028 0.00003 2.09081 A62 2.09820 0.00002 -0.00006 0.00010 0.00005 2.09825 A63 2.09420 0.00006 0.00031 -0.00038 -0.00007 2.09413 A64 2.09414 0.00006 0.00036 -0.00049 -0.00013 2.09401 A65 2.09444 -0.00052 -0.00040 -0.00002 -0.00042 2.09402 A66 2.09460 0.00046 0.00003 0.00052 0.00055 2.09515 A67 2.09022 0.00002 -0.00022 0.00037 0.00016 2.09038 A68 2.09353 0.00002 0.00033 -0.00047 -0.00014 2.09339 A69 2.09943 -0.00005 -0.00011 0.00009 -0.00002 2.09942 A70 2.10705 -0.00007 -0.00001 -0.00009 -0.00010 2.10695 A71 2.08039 0.00003 0.00032 -0.00047 -0.00015 2.08024 A72 2.09575 0.00004 -0.00031 0.00056 0.00025 2.09599 A73 3.11364 0.00242 0.01940 0.01443 0.03383 3.14747 A74 3.14069 0.00004 0.00063 -0.00025 0.00038 3.14107 D1 -0.00611 -0.00003 -0.00254 0.00427 0.00173 -0.00438 D2 3.08655 -0.00002 -0.00237 0.00390 0.00153 3.08807 D3 0.00109 0.00002 0.00246 -0.00422 -0.00176 -0.00066 D4 3.13719 0.00000 0.00106 -0.00179 -0.00073 3.13646 D5 -2.92044 -0.00010 -0.00179 0.00372 0.00193 -2.91851 D6 -0.82084 0.00022 -0.00220 0.00505 0.00284 -0.81800 D7 1.27525 -0.00004 -0.00139 0.00357 0.00218 1.27743 D8 0.00318 -0.00008 -0.00165 0.00187 0.00022 0.00340 D9 3.13598 0.00001 0.00055 -0.00083 -0.00027 3.13571 D10 -0.00446 0.00004 0.00061 -0.00053 0.00007 -0.00438 D11 3.13706 0.00004 0.00115 -0.00149 -0.00034 3.13672 D12 -0.00226 -0.00005 -0.00143 0.00186 0.00043 -0.00183 D13 -3.12123 -0.00004 -0.00134 0.00185 0.00051 -3.12072 D14 -0.00061 0.00009 0.00194 -0.00234 -0.00040 -0.00101 D15 -3.13357 -0.00001 -0.00023 0.00031 0.00008 -3.13349 D16 0.00446 0.00001 0.00053 -0.00086 -0.00033 0.00413 D17 -3.13706 0.00001 0.00002 0.00005 0.00006 -3.13700 D18 3.12101 -0.00001 0.00044 -0.00086 -0.00043 3.12059 D19 -0.02051 -0.00000 -0.00007 0.00004 -0.00003 -0.02054 D20 1.78994 0.00006 0.00079 -0.00086 -0.00007 1.78987 D21 -0.32508 -0.00001 0.00009 -0.00028 -0.00019 -0.32527 D22 -2.39992 -0.00004 0.00097 -0.00184 -0.00087 -2.40079 D23 -1.32408 0.00007 0.00088 -0.00084 0.00004 -1.32404 D24 2.84409 -0.00000 0.00018 -0.00026 -0.00008 2.84401 D25 0.76924 -0.00002 0.00106 -0.00182 -0.00076 0.76848 D26 0.00966 0.00002 0.00190 -0.00311 -0.00120 0.00845 D27 -3.08514 0.00002 0.00172 -0.00271 -0.00099 -3.08613 D28 -0.00899 -0.00001 -0.00001 -0.00014 -0.00015 -0.00914 D29 3.14101 -0.00001 -0.00073 0.00123 0.00050 3.14150 D30 1.12847 -0.00003 0.00156 -0.00248 -0.00092 1.12755 D31 -0.98491 -0.00004 0.00243 -0.00330 -0.00087 -0.98578 D32 -3.04430 -0.00013 0.00174 -0.00436 -0.00262 -3.04692 D33 -3.06378 0.00006 0.00189 -0.00233 -0.00045 -3.06423 D34 1.10602 0.00005 0.00276 -0.00316 -0.00039 1.10563 D35 -0.95337 -0.00004 0.00207 -0.00421 -0.00214 -0.95551 D36 -0.97638 0.00009 0.00179 -0.00203 -0.00024 -0.97662 D37 -3.08976 0.00008 0.00266 -0.00285 -0.00019 -3.08995 D38 1.13403 -0.00001 0.00197 -0.00391 -0.00194 1.13209 D39 -0.02597 -0.00013 0.00010 -0.00753 -0.00743 -0.03340 D40 -3.11599 -0.00021 -0.00103 -0.00665 -0.00768 -3.12366 D41 2.01344 -0.00027 -0.00075 -0.00682 -0.00758 2.00586 D42 -1.07658 -0.00035 -0.00188 -0.00594 -0.00782 -1.08440 D43 -2.17530 -0.00001 -0.00066 -0.00507 -0.00572 -2.18103 D44 1.01786 -0.00009 -0.00179 -0.00418 -0.00597 1.01190 D45 0.12842 -0.00008 0.00076 -0.00233 -0.00157 0.12685 D46 -3.01408 -0.00010 0.00028 -0.00202 -0.00175 -3.01582 D47 -1.90540 0.00024 0.00124 -0.00166 -0.00042 -1.90582 D48 1.23529 0.00023 0.00076 -0.00135 -0.00060 1.23470 D49 2.27619 -0.00024 0.00084 -0.00338 -0.00254 2.27365 D50 -0.86631 -0.00025 0.00036 -0.00307 -0.00272 -0.86902 D51 -3.11133 -0.00002 -0.00068 0.00072 0.00004 -3.11129 D52 -0.02089 -0.00005 0.00174 -0.00314 -0.00140 -0.02228 D53 -0.01922 0.00008 0.00047 -0.00018 0.00029 -0.01893 D54 3.07123 0.00005 0.00289 -0.00404 -0.00115 3.07008 D55 0.04570 -0.00009 0.00286 -0.00390 -0.00104 0.04466 D56 -3.13312 -0.00001 0.00087 -0.00161 -0.00075 -3.13386 D57 -3.04549 -0.00017 0.00180 -0.00309 -0.00129 -3.04678 D58 0.05888 -0.00008 -0.00019 -0.00081 -0.00100 0.05788 D59 -3.14066 -0.00002 0.00047 -0.00094 -0.00047 -3.14113 D60 -0.04574 -0.00001 -0.00066 0.00134 0.00068 -0.04506 D61 0.05024 0.00000 -0.00185 0.00275 0.00090 0.05114 D62 -3.13803 0.00001 -0.00298 0.00503 0.00206 -3.13597 D63 -3.11536 -0.00003 -0.00057 0.00076 0.00019 -3.11517 D64 0.07268 0.00002 -0.00021 0.00029 0.00009 0.07276 D65 0.07355 -0.00004 0.00059 -0.00158 -0.00099 0.07257 D66 -3.02159 0.00001 0.00096 -0.00205 -0.00109 -3.02268 D67 -0.03423 0.00004 -0.00030 0.00060 0.00030 -0.03393 D68 3.05868 -0.00002 -0.00069 0.00110 0.00041 3.05909 D69 3.07185 0.00013 -0.00189 0.00290 0.00101 3.07286 D70 -0.03168 0.00003 0.00010 0.00060 0.00070 -0.03098 D71 0.06619 -0.00002 0.00082 -0.00184 -0.00102 0.06517 D72 -3.12868 -0.00001 0.00101 -0.00224 -0.00124 -3.12992 D73 -3.07451 -0.00001 0.00130 -0.00215 -0.00085 -3.07536 D74 0.01380 -0.00000 0.00148 -0.00255 -0.00107 0.01273 D75 0.00419 -0.00001 -0.00199 0.00350 0.00151 0.00570 D76 3.13689 -0.00001 -0.00123 0.00205 0.00083 3.13771 D77 -3.13139 0.00001 -0.00045 0.00084 0.00038 -3.13100 D78 0.00131 0.00000 0.00031 -0.00061 -0.00030 0.00101 D79 -3.08492 -0.00001 0.00086 -0.00189 -0.00103 -3.08594 D80 0.05646 -0.00000 0.00075 -0.00159 -0.00084 0.05562 D81 0.06607 -0.00001 0.00006 -0.00037 -0.00030 0.06576 D82 -3.07574 -0.00000 -0.00005 -0.00007 -0.00012 -3.07585 D83 -3.13956 0.00000 -0.00005 0.00014 0.00010 -3.13946 D84 0.00685 0.00000 -0.00010 0.00017 0.00007 0.00691 D85 0.00224 -0.00000 0.00007 -0.00015 -0.00009 0.00216 D86 -3.13453 -0.00000 0.00001 -0.00013 -0.00012 -3.13465 D87 3.13968 -0.00000 0.00007 -0.00016 -0.00010 3.13958 D88 -0.00073 -0.00000 0.00016 -0.00031 -0.00015 -0.00089 D89 -0.00212 0.00000 -0.00004 0.00013 0.00009 -0.00203 D90 3.14065 0.00000 0.00005 -0.00002 0.00003 3.14068 D91 -0.00075 0.00000 -0.00004 0.00008 0.00004 -0.00071 D92 -3.14076 -0.00000 -0.00005 0.00006 0.00001 -3.14075 D93 3.13613 0.00000 0.00002 0.00005 0.00007 3.13620 D94 -0.00387 0.00000 0.00000 0.00003 0.00004 -0.00384 D95 -0.00089 -0.00000 -0.00002 0.00003 0.00001 -0.00088 D96 3.14123 -0.00000 -0.00001 -0.00006 -0.00007 3.14116 D97 3.13912 0.00000 -0.00000 0.00005 0.00004 3.13916 D98 -0.00195 -0.00000 0.00001 -0.00004 -0.00003 -0.00198 D99 0.00101 0.00000 0.00004 -0.00005 -0.00001 0.00100 D100 -3.14108 -0.00000 0.00001 -0.00004 -0.00003 -3.14110 D101 -3.14110 0.00001 0.00003 0.00004 0.00007 -3.14104 D102 -0.00001 0.00000 -0.00000 0.00005 0.00005 0.00004 D103 0.00051 -0.00000 -0.00001 -0.00003 -0.00004 0.00047 D104 3.14091 -0.00000 -0.00010 0.00012 0.00002 3.14093 D105 -3.14058 0.00000 0.00002 -0.00004 -0.00002 -3.14061 D106 -0.00018 -0.00000 -0.00007 0.00011 0.00004 -0.00015 Item Value Threshold Converged? Maximum Force 0.002420 0.000002 NO RMS Force 0.000220 0.000001 NO Maximum Displacement 0.050411 0.000006 NO RMS Displacement 0.006708 0.000004 NO Predicted change in Energy=-4.732993D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177585 5.334979 7.728546 2 9 0 -0.358366 7.454113 1.373910 3 9 0 2.910097 10.170078 4.807137 4 8 0 2.671318 5.923185 5.014184 5 1 0 1.722625 5.727057 4.976200 6 7 0 5.258925 6.046898 1.669015 7 7 0 4.960168 8.127534 2.525189 8 7 0 4.757045 7.179720 3.484876 9 7 0 1.855395 7.721339 8.754489 10 7 0 -0.053484 9.154958 15.996871 11 6 0 5.256017 7.395803 1.461874 12 6 0 4.937463 5.951176 2.950737 13 6 0 4.377034 7.549324 4.834468 14 6 0 2.858725 7.325342 5.114097 15 6 0 1.977290 8.111434 4.078727 16 6 0 1.164812 7.415693 3.172757 17 6 0 0.424977 8.140056 2.245390 18 6 0 0.423994 9.537800 2.221328 19 6 0 1.254180 10.225493 3.097187 20 6 0 2.015570 9.505743 3.982492 21 6 0 2.503597 7.841106 6.461681 22 6 0 2.170864 7.118499 7.591853 23 6 0 1.758433 5.492719 9.361561 24 6 0 1.630619 6.843056 9.743935 25 6 0 1.271465 7.316914 11.094187 26 6 0 1.095172 6.424070 12.164875 27 6 0 0.754584 6.890509 13.428025 28 6 0 0.584688 8.268785 13.640872 29 6 0 0.760564 9.170786 12.577006 30 6 0 1.100736 8.694290 11.318613 31 6 0 0.232782 8.754288 14.942364 32 1 0 5.485191 7.849773 0.507260 33 1 0 4.824857 5.043266 3.524299 34 1 0 1.129348 6.334251 3.138068 35 1 0 -0.264131 10.041208 1.542773 36 1 0 2.503164 8.918170 6.585486 37 1 0 1.617861 4.613935 9.974990 38 1 0 1.226086 5.357153 12.024924 39 1 0 0.621209 6.195084 14.248807 40 1 0 0.629756 10.234327 12.742014 41 1 0 1.236936 9.384636 10.494984 42 1 0 4.626527 8.598939 4.968508 43 1 0 4.943324 6.942510 5.544437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.162623 0.000000 3 F 5.696436 5.463182 0.000000 4 O 2.820908 4.977380 4.258637 0.000000 5 H 2.817113 4.504412 4.602076 0.969498 0.000000 6 N 6.835159 5.798387 5.689060 4.230977 4.852338 7 N 6.528097 5.483224 3.685385 4.036470 4.717142 8 N 5.297681 5.540659 3.755241 2.875400 3.679944 9 N 2.617457 7.710064 4.763433 4.229535 4.274372 10 N 9.377372 14.724700 11.619958 11.768106 11.677340 11 C 7.279761 5.615375 4.938697 4.633377 5.255479 12 C 5.551945 5.726343 5.035432 3.064966 3.806299 13 C 4.256359 5.865878 3.003498 2.363492 3.222830 14 C 3.355718 4.935103 2.861710 1.418150 1.965771 15 C 4.590207 3.633648 2.374600 2.478949 2.560384 16 C 5.109823 2.357413 3.647444 2.808557 2.532795 17 C 6.403522 1.357800 4.106015 4.198426 3.868304 18 C 7.146205 2.381587 3.642375 5.090772 4.878271 19 C 6.798478 3.640128 2.380979 4.918640 4.897557 20 C 5.608426 4.080374 1.386203 3.785382 3.918130 21 C 2.826996 5.850300 2.885631 2.408693 2.699218 22 C 1.788763 6.721045 4.196813 2.885067 2.996443 23 C 1.693313 8.492966 6.629237 4.462998 4.391764 24 C 2.575900 8.624776 6.089179 4.929479 4.897471 25 C 4.009571 9.856924 7.095960 6.392848 6.337267 26 C 4.694545 10.937033 8.453570 7.339449 7.249592 27 C 6.076896 12.118498 9.472144 8.683450 8.586273 28 C 6.789708 12.330100 9.330450 9.180174 9.101199 29 C 6.342628 11.388956 8.123419 8.449507 8.399827 30 C 5.033205 10.127394 6.917445 7.063397 7.029753 31 C 8.216636 13.643418 10.578057 10.608033 10.521797 32 H 8.331352 5.920708 5.523031 5.651725 6.215646 33 H 4.976830 6.107549 5.621047 2.762561 3.492768 34 H 4.813506 2.565079 4.546474 2.463018 2.024695 35 H 8.147046 2.594312 4.555042 6.133977 5.860676 36 H 3.775163 6.123098 2.212552 3.386326 3.658176 37 H 2.424810 9.270957 7.697226 5.237700 5.122296 38 H 4.400535 10.970498 8.837227 7.180499 7.075867 39 H 6.758394 12.973345 10.496890 9.463358 9.349514 40 H 7.178736 11.744776 8.256292 9.081480 9.045315 41 H 4.993769 9.458641 5.980634 6.639147 6.638582 42 H 4.926314 6.251473 2.332520 3.314301 4.084167 43 H 3.873474 6.764831 3.885205 2.546017 3.489000 6 7 8 9 10 6 N 0.000000 7 N 2.269655 0.000000 8 N 2.198299 1.364041 0.000000 9 N 8.036896 6.972000 6.040012 0.000000 10 N 15.593882 14.411055 13.549641 7.625692 0.000000 11 C 1.364719 1.324235 2.094804 8.053101 15.574067 12 C 1.324881 2.217688 1.351731 6.805598 14.330924 13 C 3.613185 2.450947 1.449970 4.664206 12.116385 14 C 4.389073 3.429580 2.505831 3.796833 11.413292 15 C 4.564881 3.363227 2.991285 4.693589 12.134873 16 C 4.571279 3.915455 3.613480 5.632588 12.998738 17 C 5.299110 4.543832 4.607102 6.677558 13.797180 18 C 5.988990 4.760049 5.092390 6.930413 13.789131 19 C 5.961401 4.296855 4.658015 6.215892 13.009915 20 C 5.275901 3.562843 3.629558 5.097225 12.196284 21 C 5.812113 4.648951 3.791679 2.385682 9.959153 22 C 6.764943 5.871069 4.853797 1.347093 8.929682 23 C 8.469700 7.995582 6.809778 2.311857 7.792456 24 C 8.888351 8.052705 7.004549 1.341980 6.876068 25 C 10.312450 9.364366 8.370765 2.445142 5.400945 26 C 11.297883 10.524426 9.451070 3.727142 4.843692 27 C 12.620423 11.751128 10.722386 4.872782 3.518476 28 C 13.042645 11.946680 11.033534 5.078497 2.596786 29 C 12.205661 10.943677 10.129315 4.232161 3.515452 30 C 10.835771 9.619809 8.776671 2.844446 4.840511 31 C 14.449009 13.301400 12.418626 6.479943 1.163816 32 H 2.156671 2.103530 3.137732 9.011587 16.501772 33 H 2.153548 3.244879 2.137893 6.583666 14.009613 34 H 4.392504 4.273952 3.741027 5.830553 13.217576 35 H 6.817228 5.649831 6.096892 7.866577 14.482775 36 H 6.325354 4.811235 4.209034 2.560583 9.755342 37 H 9.181500 8.889090 7.652406 3.346940 7.725111 38 H 11.134827 10.576547 9.419227 4.084257 5.642427 39 H 13.408263 12.649274 11.573110 5.834398 3.503111 40 H 12.711218 11.294891 10.585828 4.870078 3.496562 41 H 10.257417 8.885966 8.148278 2.485633 5.655855 42 H 4.218944 2.510646 2.057275 4.773155 11.993184 43 H 3.990065 3.243520 2.081528 4.521759 11.794761 11 12 13 14 15 11 C 0.000000 12 C 2.098842 0.000000 13 C 3.488634 2.533101 0.000000 14 C 4.369291 3.299941 1.560007 0.000000 15 C 4.255596 3.834280 2.577960 1.570623 0.000000 16 C 4.434577 4.053023 3.619047 2.578042 1.401769 17 C 4.950431 5.064706 4.761412 3.849203 2.402420 18 C 5.339792 5.810966 5.138975 4.380753 2.810193 19 C 5.166826 5.644272 4.464554 3.879867 2.440401 20 C 4.615827 4.715605 3.182758 2.597227 1.398151 21 C 5.724699 4.671431 2.498544 1.485972 2.455309 22 C 6.868167 5.527810 3.557523 2.579770 3.655878 23 C 8.846461 7.170431 5.619721 4.755008 5.900330 24 C 9.057680 7.607773 5.669610 4.814171 5.815801 25 C 10.424218 9.034410 6.991613 6.187159 7.095500 26 C 11.524372 9.994358 8.109975 7.323653 8.307293 27 C 12.794804 11.320442 9.349086 8.587077 9.507631 28 C 13.073308 11.772720 9.615210 8.875090 9.664300 29 C 12.120471 10.976221 8.697982 7.968874 8.650051 30 C 10.775329 9.605545 7.354536 6.592462 7.316010 31 C 14.449983 13.182966 10.990739 10.272892 11.021578 32 H 1.081618 3.142492 4.476942 5.328818 5.012905 33 H 3.158152 1.079794 2.863112 3.406024 4.222520 34 H 4.578855 3.831916 3.860264 2.806724 2.182252 35 H 6.121826 6.765154 6.211695 5.466490 3.896032 36 H 6.012254 5.285856 2.907093 2.197387 2.685369 37 H 9.666856 7.883407 6.531042 5.702609 6.864954 38 H 11.488014 9.821816 8.150874 7.368773 8.443483 39 H 13.653894 12.096939 10.225946 9.472428 10.437522 40 H 12.518030 11.522623 9.153175 8.462601 9.020813 41 H 10.084917 9.077347 6.728301 5.985386 6.583124 42 H 3.760356 3.343461 1.087155 2.183660 2.836869 43 H 4.119536 2.776700 1.092229 2.162708 3.508852 16 17 18 19 20 16 C 0.000000 17 C 1.389988 0.000000 18 C 2.440772 1.397952 0.000000 19 C 2.812237 2.400455 1.388978 0.000000 20 C 2.397450 2.722611 2.373993 1.371685 0.000000 21 C 3.576358 4.710323 5.018378 4.308848 3.025816 22 C 4.541902 5.716324 6.143868 5.540375 4.330189 23 C 6.507803 7.708851 8.314225 7.867389 6.716015 24 C 6.612508 7.704800 8.081287 7.467386 6.358641 25 C 7.922763 8.927222 9.185759 8.509532 7.478026 26 C 9.046897 10.089101 10.441261 9.833569 8.791771 27 C 10.276898 11.257057 11.519874 10.867288 9.881682 28 C 10.518827 11.397327 11.490962 10.744590 9.841839 29 C 9.575158 10.388325 10.367644 9.551075 8.692117 30 C 8.245840 9.115217 9.161336 8.364208 7.437341 31 C 11.882094 12.713275 12.746577 11.979814 11.129323 32 H 5.094995 5.358277 5.603855 5.500293 5.182446 33 H 4.375833 5.530340 6.423875 6.307744 5.292989 34 H 1.082579 2.133997 3.405975 3.893459 3.399530 35 H 3.404711 2.140776 1.089666 2.180695 3.381714 36 H 3.961734 4.874500 4.873681 3.929031 2.712668 37 H 7.370581 8.579231 9.262237 8.884032 7.745837 38 H 9.088575 10.199294 10.687921 10.168875 9.083766 39 H 11.156355 12.161556 12.484907 11.874489 10.876669 40 H 9.990078 10.705467 10.545725 9.665024 8.898345 41 H 7.582674 8.382366 8.314910 7.445452 6.559992 42 H 4.075323 5.027819 5.107812 4.185719 2.934556 43 H 4.486192 5.721301 6.180852 5.511515 4.193040 21 22 23 24 25 21 C 0.000000 22 C 1.382086 0.000000 23 C 3.805193 2.438262 0.000000 24 C 3.539970 2.235886 1.409239 0.000000 25 C 4.822140 3.621412 2.562580 1.475369 0.000000 26 C 6.043019 4.748882 3.027524 2.514599 1.405213 27 C 7.245180 6.009886 4.415615 3.787111 2.428125 28 C 7.443514 6.358438 5.234187 4.279345 2.804162 29 C 6.496415 5.572484 4.986281 3.768503 2.428295 30 C 5.126961 4.185335 3.809550 2.487459 1.405945 31 C 8.826805 7.775730 6.641597 5.712305 4.237143 32 H 6.659212 7.855634 9.891566 10.059193 11.407122 33 H 4.673796 5.281597 6.608978 7.219852 8.665983 34 H 3.899433 4.640690 6.311560 6.644369 8.017833 35 H 6.057757 7.145824 9.268925 9.004294 10.050340 36 H 1.084156 2.088544 4.471569 3.878561 4.940596 37 H 4.852062 3.501141 1.080887 2.241100 2.945961 38 H 6.225089 4.862824 2.719425 2.752175 2.170022 39 H 8.178760 6.897040 5.066732 4.661829 3.410713 40 H 6.977204 6.213498 5.931628 4.635831 3.411513 41 H 4.500494 3.799443 4.087007 2.679308 2.153070 42 H 2.703832 3.886377 6.097006 5.904515 7.100984 43 H 2.757005 3.451003 5.178403 5.349737 6.665016 26 27 28 29 30 26 C 0.000000 27 C 1.388925 0.000000 28 C 2.417050 1.404924 0.000000 29 C 2.797546 2.433913 1.405827 0.000000 30 C 2.422827 2.796975 2.416660 1.387919 0.000000 31 C 3.726672 2.457473 1.432981 2.459054 3.726731 32 H 12.538138 13.792933 14.024345 13.028658 11.697093 33 H 9.511925 10.865690 11.433636 10.747390 9.378186 34 H 9.027319 10.311794 10.693361 9.862833 8.514218 35 H 11.303117 12.337905 12.256671 11.115841 9.962133 36 H 6.271568 7.347741 7.340349 6.244901 4.941601 37 H 2.888839 4.225102 5.278642 5.316986 4.326897 38 H 1.083990 2.131240 3.391206 3.881404 3.413366 39 H 2.149383 1.084014 2.161285 3.416012 3.880981 40 H 3.881721 3.415745 2.161789 1.084185 2.149327 41 H 3.401998 3.880214 3.401053 2.146503 1.083278 42 H 8.305916 9.459076 9.573680 8.553474 7.263892 43 H 7.675106 8.927441 9.290261 8.480431 7.153692 31 32 33 34 35 31 C 0.000000 32 H 15.387598 0.000000 33 H 12.854223 4.173134 0.000000 34 H 12.083122 5.309551 3.933523 0.000000 35 H 13.470417 6.239341 7.402950 4.269459 0.000000 36 H 8.661346 6.854107 5.456739 4.522024 5.860724 37 H 6.613303 10.726826 7.216686 7.066940 10.202915 38 H 4.586789 12.530352 9.236357 8.940934 11.577418 39 H 2.679817 14.670598 11.576373 11.123224 13.304879 40 H 2.681351 13.377240 11.380345 10.377667 11.236518 41 H 4.602701 10.961665 8.961647 7.964964 9.100900 42 H 10.899860 4.604485 3.842900 4.550779 6.142828 43 H 10.667370 5.146834 2.775269 4.550495 7.261738 36 37 38 39 40 36 H 0.000000 37 H 5.549680 0.000000 38 H 6.625652 2.215421 0.000000 39 H 8.347661 4.664640 2.452277 0.000000 40 H 6.568468 6.342048 4.965546 4.311146 0.000000 41 H 4.135832 4.814051 4.308300 4.964227 2.477859 42 H 2.687972 7.070870 8.477334 10.389661 8.892473 43 H 3.307778 6.009223 7.637272 9.747070 9.013769 41 42 43 41 H 0.000000 42 H 6.530589 0.000000 43 H 6.649000 1.782081 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): 0.3097638 0.0578281 0.0546287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.8598690678 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41437.chk" B after Tr= 0.003542 -0.002630 0.002721 Rot= 1.000000 0.000095 -0.000007 -0.000150 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37722348. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2489. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3237 1060. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2489. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2139 408. Error on total polarization charges = 0.01040 SCF Done: E(RB3LYP) = -1754.75204126 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000166941 -0.000108179 0.000054383 2 9 0.000053079 -0.000014843 0.000098541 3 9 -0.000126088 0.000145261 -0.000194382 4 8 -0.000239959 -0.000318212 0.000011529 5 1 0.000191953 -0.000013477 -0.000113664 6 7 -0.000116383 -0.000471296 -0.000017435 7 7 -0.000256185 0.000491762 0.000058488 8 7 0.000166204 0.000023258 -0.000336848 9 7 -0.000042076 0.000011878 -0.000308244 10 7 -0.000015602 -0.000160584 0.000183326 11 6 0.000079039 -0.000175462 0.000776714 12 6 0.000052837 0.000006727 -0.000428882 13 6 0.000135907 0.000004664 -0.000006362 14 6 0.000113159 0.000460342 -0.000127576 15 6 -0.000147737 -0.000487582 -0.000194450 16 6 0.000103997 0.000167586 0.000031290 17 6 -0.000050206 -0.000328457 -0.000147773 18 6 0.000111369 0.000468955 0.000056278 19 6 0.000105394 -0.000340536 0.000109136 20 6 -0.000176174 0.000586847 0.000050381 21 6 0.000017989 -0.000002747 0.000121468 22 6 0.000126716 0.000185749 0.000123514 23 6 0.000138385 0.000122517 0.000147998 24 6 -0.000071268 -0.000292390 0.000004182 25 6 -0.000011838 -0.000012439 0.000070070 26 6 0.000003063 -0.000128287 0.000052402 27 6 0.000005379 -0.000122500 0.000025382 28 6 -0.000004163 -0.000220358 0.000129968 29 6 0.000006772 0.000164197 -0.000060486 30 6 -0.000025387 0.000126643 0.000098886 31 6 0.000039831 0.000340222 -0.000387147 32 1 -0.000040713 -0.000030710 0.000101967 33 1 0.000032067 0.000054047 -0.000038780 34 1 -0.000016166 0.000000493 0.000051116 35 1 0.000003044 -0.000025322 0.000050139 36 1 0.000014007 -0.000070349 0.000009520 37 1 0.000009029 0.000030286 -0.000032679 38 1 -0.000017232 0.000078817 0.000032883 39 1 0.000012673 0.000001119 -0.000054616 40 1 0.000013172 -0.000027158 -0.000031667 41 1 -0.000017403 -0.000005737 0.000062749 42 1 0.000017338 -0.000153458 0.000057278 43 1 -0.000010882 0.000038712 -0.000088593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000776714 RMS 0.000181197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000570086 RMS 0.000132996 Search for a local minimum. Step number 7 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -3.98D-05 DEPred=-4.73D-05 R= 8.42D-01 TightC=F SS= 1.41D+00 RLast= 3.95D-02 DXNew= 2.2593D-01 1.1835D-01 Trust test= 8.42D-01 RLast= 3.95D-02 DXMaxT set to 1.34D-01 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00233 0.00802 0.01017 0.01067 0.01080 Eigenvalues --- 0.01242 0.01437 0.01491 0.01591 0.01629 Eigenvalues --- 0.01653 0.01733 0.01759 0.01906 0.01963 Eigenvalues --- 0.02020 0.02021 0.02070 0.02079 0.02085 Eigenvalues --- 0.02093 0.02129 0.02129 0.02148 0.02162 Eigenvalues --- 0.02165 0.02166 0.02219 0.02238 0.02261 Eigenvalues --- 0.02299 0.02403 0.02418 0.02450 0.02587 Eigenvalues --- 0.03351 0.04404 0.05451 0.06726 0.07252 Eigenvalues --- 0.07762 0.08209 0.09414 0.12113 0.12940 Eigenvalues --- 0.15724 0.15990 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16013 0.16057 Eigenvalues --- 0.16167 0.17242 0.19204 0.21929 0.22059 Eigenvalues --- 0.22511 0.22971 0.23346 0.23515 0.23612 Eigenvalues --- 0.23703 0.24013 0.24384 0.24893 0.24979 Eigenvalues --- 0.24995 0.24999 0.25071 0.25284 0.25757 Eigenvalues --- 0.25911 0.26456 0.27297 0.30936 0.31721 Eigenvalues --- 0.33185 0.34339 0.34794 0.34996 0.35066 Eigenvalues --- 0.35241 0.35370 0.35392 0.35415 0.35539 Eigenvalues --- 0.35621 0.35832 0.35873 0.35943 0.36727 Eigenvalues --- 0.38658 0.40568 0.41130 0.41382 0.41889 Eigenvalues --- 0.42441 0.42884 0.43719 0.44782 0.44826 Eigenvalues --- 0.45748 0.45798 0.46138 0.46154 0.47474 Eigenvalues --- 0.48064 0.48903 0.50156 0.50454 0.52036 Eigenvalues --- 0.52400 0.52979 0.53434 0.54675 0.54930 Eigenvalues --- 0.58526 0.63152 1.25604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-1.73331111D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.97265 -0.00677 0.06911 -0.03500 Iteration 1 RMS(Cart)= 0.00478540 RMS(Int)= 0.00000789 Iteration 2 RMS(Cart)= 0.00001207 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38027 0.00012 0.00002 0.00058 0.00060 3.38087 R2 3.19990 0.00002 0.00005 0.00047 0.00052 3.20041 R3 2.56587 -0.00009 -0.00001 -0.00040 -0.00040 2.56547 R4 2.61954 -0.00013 -0.00003 -0.00056 -0.00059 2.61896 R5 1.83209 -0.00018 0.00003 -0.00017 -0.00014 1.83194 R6 2.67992 0.00034 -0.00001 0.00085 0.00084 2.68076 R7 2.57895 0.00014 -0.00001 0.00017 0.00017 2.57911 R8 2.50366 -0.00049 -0.00002 -0.00050 -0.00051 2.50315 R9 2.57766 -0.00031 -0.00001 -0.00020 -0.00021 2.57745 R10 2.50244 -0.00009 0.00000 -0.00012 -0.00012 2.50232 R11 2.55440 0.00018 0.00002 0.00027 0.00028 2.55468 R12 2.74005 -0.00011 0.00000 -0.00032 -0.00031 2.73973 R13 2.54564 -0.00012 0.00002 -0.00037 -0.00035 2.54529 R14 2.53597 0.00021 0.00003 0.00035 0.00037 2.53635 R15 2.19929 0.00011 -0.00001 0.00005 0.00005 2.19934 R16 2.04396 -0.00011 0.00000 -0.00016 -0.00016 2.04380 R17 2.04051 -0.00007 0.00000 -0.00010 -0.00009 2.04042 R18 2.94799 0.00002 -0.00002 -0.00009 -0.00011 2.94787 R19 2.05443 -0.00014 0.00004 -0.00024 -0.00021 2.05422 R20 2.06401 -0.00008 0.00002 -0.00015 -0.00013 2.06389 R21 2.96805 0.00022 -0.00011 0.00077 0.00066 2.96870 R22 2.80808 0.00019 0.00002 0.00033 0.00035 2.80843 R23 2.64896 -0.00016 0.00002 -0.00028 -0.00026 2.64870 R24 2.64212 0.00056 -0.00013 0.00104 0.00091 2.64303 R25 2.62670 -0.00005 0.00001 -0.00005 -0.00003 2.62667 R26 2.04578 -0.00000 -0.00001 0.00004 0.00003 2.04581 R27 2.64175 0.00026 -0.00003 0.00062 0.00058 2.64233 R28 2.62479 -0.00018 0.00001 -0.00072 -0.00071 2.62408 R29 2.05917 -0.00005 0.00000 -0.00013 -0.00013 2.05904 R30 2.59211 -0.00030 0.00003 -0.00069 -0.00066 2.59145 R31 2.61176 0.00010 0.00007 0.00010 0.00017 2.61194 R32 2.04876 -0.00007 0.00003 -0.00018 -0.00016 2.04860 R33 2.66308 -0.00017 -0.00002 -0.00052 -0.00054 2.66253 R34 2.04258 -0.00004 0.00001 -0.00010 -0.00009 2.04249 R35 2.78804 0.00013 -0.00001 0.00026 0.00025 2.78829 R36 2.65547 0.00007 -0.00000 0.00010 0.00009 2.65556 R37 2.65685 0.00013 -0.00003 0.00027 0.00024 2.65709 R38 2.62469 -0.00007 0.00002 -0.00020 -0.00017 2.62452 R39 2.04845 -0.00008 0.00001 -0.00012 -0.00011 2.04833 R40 2.65492 0.00009 -0.00002 0.00019 0.00017 2.65509 R41 2.04849 -0.00004 0.00001 -0.00006 -0.00005 2.04844 R42 2.65663 0.00005 -0.00001 0.00009 0.00008 2.65671 R43 2.70794 -0.00013 0.00002 -0.00025 -0.00023 2.70771 R44 2.62279 -0.00013 0.00003 -0.00025 -0.00022 2.62256 R45 2.04881 -0.00003 0.00000 -0.00003 -0.00002 2.04879 R46 2.04710 -0.00005 0.00001 -0.00011 -0.00010 2.04700 A1 1.55068 0.00005 0.00007 -0.00020 -0.00013 1.55055 A2 1.90932 0.00011 -0.00006 0.00033 0.00027 1.90958 A3 1.79029 -0.00041 -0.00003 -0.00071 -0.00074 1.78955 A4 1.78672 -0.00054 -0.00004 -0.00094 -0.00098 1.78574 A5 1.91096 0.00028 0.00001 0.00044 0.00045 1.91141 A6 2.11386 -0.00023 -0.00003 -0.00053 -0.00056 2.11330 A7 2.25810 -0.00005 0.00001 0.00007 0.00009 2.25818 A8 1.96350 0.00008 0.00010 -0.00005 0.00005 1.96355 A9 2.00950 0.00057 0.00005 0.00105 0.00110 2.01060 A10 2.15120 -0.00027 -0.00003 -0.00046 -0.00048 2.15072 A11 2.12245 -0.00030 -0.00002 -0.00058 -0.00060 2.12186 A12 1.92730 0.00010 0.00001 0.00016 0.00017 1.92747 A13 2.21421 -0.00006 -0.00003 -0.00005 -0.00007 2.21413 A14 2.14168 -0.00004 0.00002 -0.00012 -0.00010 2.14158 A15 1.96635 -0.00013 0.00005 -0.00041 -0.00036 1.96599 A16 1.87624 0.00007 -0.00011 0.00062 0.00051 1.87675 A17 1.90447 -0.00000 0.00010 -0.00028 -0.00018 1.90429 A18 1.91758 0.00006 -0.00009 0.00039 0.00030 1.91788 A19 1.88423 0.00005 0.00005 -0.00011 -0.00007 1.88417 A20 1.91480 -0.00004 0.00001 -0.00021 -0.00020 1.91460 A21 1.83169 -0.00014 0.00014 -0.00115 -0.00101 1.83068 A22 1.95438 -0.00011 0.00003 -0.00096 -0.00094 1.95345 A23 1.95572 0.00010 0.00033 -0.00038 -0.00006 1.95566 A24 1.93497 0.00021 -0.00023 0.00107 0.00085 1.93582 A25 1.92338 -0.00004 -0.00011 0.00061 0.00050 1.92388 A26 1.86500 -0.00001 -0.00016 0.00084 0.00067 1.86568 A27 2.09776 -0.00032 0.00018 -0.00104 -0.00087 2.09689 A28 2.12837 0.00043 -0.00025 0.00120 0.00095 2.12932 A29 2.05596 -0.00011 0.00006 -0.00011 -0.00005 2.05591 A30 2.07265 0.00013 -0.00002 0.00056 0.00054 2.07319 A31 2.13590 -0.00009 0.00002 -0.00045 -0.00043 2.13548 A32 2.07347 -0.00003 -0.00000 -0.00010 -0.00010 2.07336 A33 2.06238 -0.00006 0.00003 -0.00011 -0.00008 2.06229 A34 2.08709 0.00013 -0.00002 0.00036 0.00035 2.08744 A35 2.13283 -0.00007 -0.00002 -0.00026 -0.00028 2.13255 A36 2.07574 -0.00005 -0.00002 -0.00072 -0.00074 2.07500 A37 2.06358 0.00001 0.00000 0.00040 0.00040 2.06398 A38 2.14288 0.00003 0.00002 0.00029 0.00031 2.14319 A39 2.07026 0.00019 0.00005 0.00158 0.00162 2.07189 A40 2.04278 0.00036 -0.00013 0.00147 0.00134 2.04412 A41 2.08366 -0.00027 0.00020 -0.00052 -0.00032 2.08334 A42 2.15616 -0.00009 -0.00007 -0.00101 -0.00108 2.15509 A43 2.23653 0.00030 0.00026 0.00040 0.00067 2.23720 A44 2.03585 -0.00014 -0.00016 0.00002 -0.00014 2.03571 A45 2.01080 -0.00016 -0.00010 -0.00042 -0.00052 2.01027 A46 1.96181 -0.00010 -0.00011 0.00004 -0.00007 1.96174 A47 2.19308 0.00021 0.00016 0.00022 0.00038 2.19346 A48 2.12723 -0.00011 -0.00004 -0.00025 -0.00029 2.12694 A49 1.95345 0.00000 -0.00004 0.00003 -0.00000 1.95345 A50 2.09875 -0.00001 0.00003 -0.00006 -0.00003 2.09872 A51 2.23097 0.00001 0.00000 0.00002 0.00002 2.23099 A52 1.99530 -0.00002 -0.00002 0.00016 0.00014 1.99544 A53 2.10058 0.00005 -0.00001 -0.00007 -0.00008 2.10050 A54 2.18726 -0.00003 0.00003 -0.00008 -0.00005 2.18721 A55 2.12210 -0.00004 0.00004 -0.00017 -0.00013 2.12196 A56 2.08323 0.00003 -0.00002 0.00014 0.00012 2.08336 A57 2.07786 0.00002 -0.00002 0.00004 0.00001 2.07787 A58 2.10636 -0.00002 0.00002 -0.00003 -0.00001 2.10635 A59 2.10813 0.00004 -0.00002 0.00010 0.00008 2.10821 A60 2.06868 -0.00001 0.00000 -0.00007 -0.00007 2.06861 A61 2.09081 -0.00004 0.00001 -0.00010 -0.00009 2.09072 A62 2.09825 -0.00002 0.00002 -0.00010 -0.00008 2.09817 A63 2.09413 0.00005 -0.00003 0.00020 0.00017 2.09429 A64 2.09401 0.00008 -0.00004 0.00020 0.00017 2.09418 A65 2.09402 0.00005 -0.00000 -0.00003 -0.00003 2.09399 A66 2.09515 -0.00013 0.00004 -0.00017 -0.00014 2.09501 A67 2.09038 -0.00006 0.00003 -0.00016 -0.00013 2.09025 A68 2.09339 0.00006 -0.00003 0.00021 0.00017 2.09356 A69 2.09942 0.00000 0.00000 -0.00005 -0.00004 2.09938 A70 2.10695 0.00002 0.00000 0.00004 0.00004 2.10699 A71 2.08024 0.00003 -0.00003 0.00009 0.00006 2.08030 A72 2.09599 -0.00005 0.00003 -0.00013 -0.00011 2.09589 A73 3.14747 -0.00047 0.00122 -0.00730 -0.00608 3.14139 A74 3.14107 0.00002 0.00008 0.00079 0.00087 3.14194 D1 -0.00438 -0.00010 -0.00093 -0.00297 -0.00390 -0.00828 D2 3.08807 -0.00007 -0.00067 -0.00277 -0.00343 3.08464 D3 -0.00066 0.00009 0.00096 0.00288 0.00384 0.00318 D4 3.13646 0.00003 0.00027 0.00078 0.00106 3.13751 D5 -2.91851 0.00000 0.00031 0.00288 0.00319 -2.91532 D6 -0.81800 0.00011 0.00014 0.00293 0.00307 -0.81493 D7 1.27743 0.00009 0.00018 0.00306 0.00324 1.28067 D8 0.00340 -0.00010 -0.00038 -0.00223 -0.00261 0.00079 D9 3.13571 0.00002 0.00008 0.00044 0.00052 3.13623 D10 -0.00438 0.00004 0.00011 0.00084 0.00094 -0.00344 D11 3.13672 0.00005 0.00010 0.00108 0.00117 3.13790 D12 -0.00183 -0.00008 -0.00039 -0.00191 -0.00230 -0.00412 D13 -3.12072 -0.00006 -0.00026 -0.00118 -0.00144 -3.12217 D14 -0.00101 0.00011 0.00048 0.00260 0.00308 0.00207 D15 -3.13349 -0.00001 0.00003 -0.00002 0.00000 -3.13348 D16 0.00413 0.00003 0.00018 0.00069 0.00087 0.00500 D17 -3.13700 0.00002 0.00019 0.00046 0.00065 -3.13635 D18 3.12059 0.00000 0.00004 -0.00013 -0.00009 3.12050 D19 -0.02054 -0.00001 0.00005 -0.00036 -0.00031 -0.02085 D20 1.78987 0.00001 -0.00025 0.00019 -0.00006 1.78981 D21 -0.32527 -0.00003 -0.00009 -0.00046 -0.00055 -0.32581 D22 -2.40079 -0.00001 -0.00009 -0.00041 -0.00049 -2.40128 D23 -1.32404 0.00003 -0.00009 0.00107 0.00098 -1.32306 D24 2.84401 -0.00000 0.00007 0.00042 0.00049 2.84450 D25 0.76848 0.00001 0.00007 0.00048 0.00054 0.76903 D26 0.00845 0.00007 0.00063 0.00221 0.00284 0.01129 D27 -3.08613 0.00004 0.00037 0.00200 0.00237 -3.08375 D28 -0.00914 -0.00000 0.00012 0.00001 0.00012 -0.00902 D29 3.14150 -0.00003 -0.00020 -0.00077 -0.00097 3.14054 D30 1.12755 -0.00006 0.00041 0.00167 0.00209 1.12964 D31 -0.98578 0.00005 0.00042 0.00295 0.00336 -0.98242 D32 -3.04692 -0.00004 0.00083 0.00086 0.00169 -3.04523 D33 -3.06423 -0.00002 0.00024 0.00246 0.00270 -3.06153 D34 1.10563 0.00008 0.00024 0.00373 0.00397 1.10960 D35 -0.95551 -0.00000 0.00065 0.00164 0.00230 -0.95322 D36 -0.97662 -0.00001 0.00023 0.00236 0.00258 -0.97404 D37 -3.08995 0.00009 0.00023 0.00363 0.00386 -3.08609 D38 1.13209 0.00001 0.00064 0.00154 0.00218 1.13428 D39 -0.03340 0.00003 0.00088 -0.00576 -0.00488 -0.03828 D40 -3.12366 0.00000 0.00104 -0.00663 -0.00559 -3.12925 D41 2.00586 -0.00008 0.00093 -0.00712 -0.00619 1.99968 D42 -1.08440 -0.00011 0.00109 -0.00799 -0.00690 -1.09130 D43 -2.18103 -0.00003 0.00057 -0.00525 -0.00468 -2.18571 D44 1.01190 -0.00005 0.00073 -0.00612 -0.00540 1.00650 D45 0.12685 0.00001 0.00046 0.00092 0.00138 0.12823 D46 -3.01582 -0.00001 0.00055 0.00002 0.00057 -3.01525 D47 -1.90582 0.00015 0.00016 0.00220 0.00235 -1.90347 D48 1.23470 0.00013 0.00025 0.00130 0.00155 1.23624 D49 2.27365 -0.00007 0.00059 0.00005 0.00064 2.27428 D50 -0.86902 -0.00009 0.00068 -0.00085 -0.00017 -0.86919 D51 -3.11129 -0.00001 0.00011 -0.00045 -0.00033 -3.11162 D52 -0.02228 0.00001 0.00003 -0.00017 -0.00014 -0.02242 D53 -0.01893 0.00003 -0.00005 0.00043 0.00038 -0.01855 D54 3.07008 0.00005 -0.00013 0.00070 0.00058 3.07065 D55 0.04466 0.00004 -0.00014 0.00197 0.00183 0.04649 D56 -3.13386 -0.00001 -0.00000 0.00007 0.00007 -3.13379 D57 -3.04678 0.00002 0.00001 0.00114 0.00115 -3.04563 D58 0.05788 -0.00003 0.00015 -0.00075 -0.00060 0.05728 D59 -3.14113 0.00002 0.00014 0.00006 0.00020 -3.14093 D60 -0.04506 -0.00001 -0.00007 -0.00008 -0.00015 -0.04522 D61 0.05114 -0.00000 0.00021 -0.00019 0.00002 0.05116 D62 -3.13597 -0.00003 0.00001 -0.00034 -0.00033 -3.13631 D63 -3.11517 -0.00003 -0.00012 -0.00021 -0.00033 -3.11550 D64 0.07276 -0.00000 -0.00004 0.00048 0.00044 0.07321 D65 0.07257 -0.00000 0.00009 -0.00004 0.00004 0.07261 D66 -3.02268 0.00003 0.00017 0.00064 0.00081 -3.02187 D67 -0.03393 0.00000 0.00001 -0.00023 -0.00022 -0.03415 D68 3.05909 -0.00003 -0.00008 -0.00095 -0.00102 3.05807 D69 3.07286 -0.00002 0.00000 -0.00125 -0.00124 3.07162 D70 -0.03098 0.00001 -0.00013 0.00065 0.00051 -0.03047 D71 0.06517 0.00000 0.00002 -0.00023 -0.00022 0.06495 D72 -3.12992 0.00003 0.00030 -0.00000 0.00030 -3.12963 D73 -3.07536 0.00002 -0.00008 0.00065 0.00058 -3.07478 D74 0.01273 0.00004 0.00021 0.00089 0.00109 0.01383 D75 0.00570 -0.00007 -0.00085 -0.00234 -0.00319 0.00251 D76 3.13771 -0.00005 -0.00051 -0.00152 -0.00204 3.13567 D77 -3.13100 -0.00000 -0.00009 -0.00005 -0.00014 -3.13114 D78 0.00101 0.00002 0.00024 0.00077 0.00101 0.00202 D79 -3.08594 0.00001 0.00025 0.00022 0.00046 -3.08548 D80 0.05562 0.00001 0.00021 0.00027 0.00048 0.05611 D81 0.06576 -0.00001 -0.00010 -0.00065 -0.00075 0.06501 D82 -3.07585 -0.00001 -0.00014 -0.00060 -0.00073 -3.07659 D83 -3.13946 0.00000 -0.00000 0.00009 0.00009 -3.13938 D84 0.00691 -0.00000 0.00001 0.00000 0.00001 0.00692 D85 0.00216 0.00000 0.00003 0.00004 0.00007 0.00222 D86 -3.13465 -0.00000 0.00004 -0.00005 -0.00001 -3.13466 D87 3.13958 -0.00000 0.00001 -0.00004 -0.00004 3.13955 D88 -0.00089 0.00000 0.00001 -0.00001 0.00001 -0.00088 D89 -0.00203 -0.00000 -0.00003 0.00001 -0.00002 -0.00205 D90 3.14068 0.00000 -0.00002 0.00004 0.00003 3.14071 D91 -0.00071 -0.00000 -0.00001 -0.00003 -0.00004 -0.00075 D92 -3.14075 -0.00000 -0.00000 -0.00006 -0.00006 -3.14082 D93 3.13620 0.00000 -0.00002 0.00006 0.00004 3.13624 D94 -0.00384 0.00000 -0.00001 0.00002 0.00001 -0.00383 D95 -0.00088 -0.00000 -0.00001 -0.00003 -0.00004 -0.00092 D96 3.14116 -0.00000 -0.00000 -0.00006 -0.00006 3.14110 D97 3.13916 -0.00000 -0.00002 0.00001 -0.00001 3.13915 D98 -0.00198 -0.00000 -0.00001 -0.00003 -0.00004 -0.00202 D99 0.00100 0.00000 0.00002 0.00007 0.00009 0.00109 D100 -3.14110 0.00000 0.00001 0.00000 0.00001 -3.14110 D101 -3.14104 0.00000 0.00001 0.00010 0.00011 -3.14093 D102 0.00004 0.00000 -0.00000 0.00003 0.00003 0.00007 D103 0.00047 -0.00000 0.00000 -0.00006 -0.00006 0.00041 D104 3.14093 -0.00000 -0.00001 -0.00010 -0.00010 3.14083 D105 -3.14061 0.00000 0.00001 0.00001 0.00002 -3.14059 D106 -0.00015 -0.00000 0.00000 -0.00003 -0.00002 -0.00017 Item Value Threshold Converged? Maximum Force 0.000570 0.000002 NO RMS Force 0.000133 0.000001 NO Maximum Displacement 0.021350 0.000006 NO RMS Displacement 0.004787 0.000004 NO Predicted change in Energy=-8.660287D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.173892 5.333673 7.729538 2 9 0 -0.347068 7.452807 1.364183 3 9 0 2.901163 10.173935 4.812631 4 8 0 2.668120 5.922717 5.012816 5 1 0 1.719397 5.727929 4.970818 6 7 0 5.254083 6.048762 1.666883 7 7 0 4.961586 8.128642 2.529185 8 7 0 4.755735 7.178406 3.485733 9 7 0 1.852309 7.720701 8.754305 10 7 0 -0.049882 9.151285 16.000242 11 6 0 5.257335 7.398524 1.464814 12 6 0 4.931792 5.950661 2.947934 13 6 0 4.376505 7.545473 4.836059 14 6 0 2.857477 7.324958 5.114198 15 6 0 1.977549 8.112122 4.077835 16 6 0 1.170372 7.416086 3.167574 17 6 0 0.431007 8.139714 2.239284 18 6 0 0.425230 9.537809 2.218487 19 6 0 1.250234 10.225242 3.098839 20 6 0 2.011274 9.507286 3.985362 21 6 0 2.501779 7.839996 6.462115 22 6 0 2.168309 7.117468 7.592231 23 6 0 1.759877 5.492586 9.364032 24 6 0 1.629629 6.842829 9.744857 25 6 0 1.271404 7.317514 11.095211 26 6 0 1.097898 6.425289 12.166936 27 6 0 0.758095 6.892252 13.430003 28 6 0 0.586223 8.270544 13.641741 29 6 0 0.759373 9.172012 12.576922 30 6 0 1.098720 8.694937 11.318657 31 6 0 0.235047 8.756646 14.943074 32 1 0 5.488464 7.854524 0.511736 33 1 0 4.815726 5.041574 3.518844 34 1 0 1.138665 6.334586 3.130578 35 1 0 -0.262726 10.040780 1.539545 36 1 0 2.502241 8.916894 6.586642 37 1 0 1.621376 4.614252 9.978494 38 1 0 1.230326 5.358508 12.027834 39 1 0 0.626840 6.197283 14.251476 40 1 0 0.627059 10.235488 12.741062 41 1 0 1.232725 9.384788 10.494323 42 1 0 4.629244 8.593743 4.973618 43 1 0 4.940595 6.934773 5.544343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.166848 0.000000 3 F 5.697842 5.463272 0.000000 4 O 2.823440 4.974441 4.262304 0.000000 5 H 2.823568 4.500367 4.603103 0.969423 0.000000 6 N 6.837742 5.782375 5.696404 4.230646 4.849013 7 N 6.528917 5.476841 3.693602 4.036647 4.715590 8 N 5.298947 5.533070 3.764743 2.875218 3.678140 9 N 2.617531 7.715111 4.759752 4.230488 4.278268 10 N 9.376773 14.737279 11.615383 11.770077 11.683232 11 C 7.281345 5.605569 4.945941 4.633612 5.253566 12 C 5.554316 5.712361 5.043470 3.064103 3.802782 13 C 4.256265 5.862990 3.014298 2.362872 3.222088 14 C 3.357455 4.934376 2.865225 1.418596 1.966287 15 C 4.592740 3.633517 2.375723 2.478825 2.558991 16 C 5.114197 2.357158 3.647956 2.806834 2.530413 17 C 6.407371 1.357587 4.106317 4.196693 3.864963 18 C 7.148724 2.381914 3.642044 5.089963 4.874975 19 C 6.798820 3.639616 2.380185 4.917868 4.893898 20 C 5.609308 4.080838 1.385892 3.786323 3.916612 21 C 2.827636 5.852756 2.885753 2.409169 2.701280 22 C 1.789080 6.725189 4.195860 2.886282 3.000691 23 C 1.693586 8.501722 6.628182 4.465758 4.399699 24 C 2.575905 8.632214 6.086043 4.931256 4.903316 25 C 4.009721 9.865631 7.091266 6.394670 6.343159 26 C 4.694666 10.947292 8.449255 7.341635 7.256492 27 C 6.076920 12.129288 9.466852 8.685461 8.592878 28 C 6.789701 12.340104 9.323895 9.181771 9.106804 29 C 6.342779 11.397605 8.116361 8.450854 8.404533 30 C 5.033474 10.135321 6.911194 7.064831 7.034445 31 C 8.216506 13.653760 10.570845 10.609478 10.527218 32 H 8.332931 5.911131 5.529149 5.652074 6.213830 33 H 4.979413 6.091884 5.628549 2.760539 3.488060 34 H 4.819124 2.564756 4.547120 2.460018 2.022812 35 H 8.149232 2.595278 4.554231 6.132855 5.856888 36 H 3.775380 6.126679 2.210522 3.386671 3.659676 37 H 2.425004 9.281085 7.696367 5.240774 5.130955 38 H 4.400714 10.981244 8.833979 7.183039 7.083582 39 H 6.758318 12.984882 10.491810 9.465466 9.356526 40 H 7.178848 11.752685 8.248354 9.082494 9.049197 41 H 4.994133 9.465082 5.973949 6.640273 6.642182 42 H 4.924622 6.252474 2.347165 3.313898 4.084128 43 H 3.872112 6.760287 3.897031 2.543801 3.487338 6 7 8 9 10 6 N 0.000000 7 N 2.270467 0.000000 8 N 2.198332 1.363930 0.000000 9 N 8.037350 6.970375 6.040018 0.000000 10 N 15.594963 14.409372 13.549876 7.626828 0.000000 11 C 1.364807 1.324169 2.093840 8.051998 15.572970 12 C 1.324609 2.218071 1.351881 6.806629 14.332614 13 C 3.613027 2.450320 1.449805 4.664218 12.116540 14 C 4.388210 3.428626 2.505347 3.797018 11.414646 15 C 4.561340 3.362004 2.990105 4.694493 12.138127 16 C 4.560520 3.910062 3.607291 5.636434 13.006817 17 C 5.287891 4.539859 4.602285 6.681404 13.806465 18 C 5.982937 4.760337 5.091754 6.932196 13.795358 19 C 5.960225 4.300508 4.660625 6.214459 13.011144 20 C 5.277550 3.567275 3.633920 5.095092 12.195591 21 C 5.811880 4.647785 3.791684 2.385409 9.960237 22 C 6.765640 5.870205 4.854052 1.346908 8.930365 23 C 8.471417 7.994677 6.809666 2.311884 7.791058 24 C 8.889369 8.051160 7.004412 1.342178 6.876014 25 C 10.313333 9.362274 8.370428 2.445374 5.400726 26 C 11.298972 10.522155 9.450410 3.727369 4.841765 27 C 12.621267 11.748440 10.721545 4.872965 3.515990 28 C 13.043100 11.943736 11.032774 5.078615 2.596702 29 C 12.205985 10.940943 10.128924 4.232401 3.517733 30 C 10.836328 9.617548 8.776578 2.844808 4.841982 31 C 14.449243 13.298090 12.417654 6.479937 1.163842 32 H 2.156403 2.103055 3.136667 9.009965 16.499960 33 H 2.153217 3.245102 2.137930 6.585561 14.012464 34 H 4.377301 4.265564 3.731134 5.835830 13.227800 35 H 6.810844 5.650584 6.096374 7.868221 14.489592 36 H 6.324781 4.809645 4.209064 2.559697 9.756235 37 H 9.183532 8.888202 7.652127 3.346939 7.722644 38 H 11.136264 10.574510 9.418494 4.084460 5.639514 39 H 13.409154 12.646433 11.572018 5.834506 3.498894 40 H 12.711234 11.292004 10.585501 4.870279 3.500858 41 H 10.257880 8.884016 8.148624 2.486108 5.658157 42 H 4.219224 2.510383 2.057421 4.771494 11.991310 43 H 3.989735 3.242983 2.081203 4.523168 11.795915 11 12 13 14 15 11 C 0.000000 12 C 2.098077 0.000000 13 C 3.487512 2.533137 0.000000 14 C 4.368379 3.299118 1.559948 0.000000 15 C 4.253716 3.830945 2.578951 1.570970 0.000000 16 C 4.427524 4.042770 3.616611 2.577590 1.401633 17 C 4.943947 5.054820 4.760601 3.849249 2.402670 18 C 5.337958 5.805930 5.141367 4.381515 2.810596 19 C 5.168871 5.643463 4.469079 3.880276 2.439815 20 C 4.619193 4.717548 3.188528 2.598631 1.398632 21 C 5.723722 4.671618 2.499080 1.486157 2.456351 22 C 6.867774 5.528813 3.557500 2.580436 3.657418 23 C 8.846606 7.171972 5.618152 4.756406 5.903662 24 C 9.056940 7.609100 5.668804 4.814879 5.817842 25 C 10.422991 9.035754 6.990751 6.187745 7.097436 26 C 11.523173 9.995700 8.108381 7.324386 8.309798 27 C 12.793171 11.321666 9.347485 8.587622 9.509900 28 C 13.071237 11.773841 9.614157 8.875342 9.665877 29 C 12.118410 10.977413 8.697715 7.969058 8.651115 30 C 10.773716 9.606898 7.354537 6.592827 7.317206 31 C 14.447538 13.183943 10.989558 10.272958 11.022937 32 H 1.081534 3.141598 4.475682 5.327776 5.010982 33 H 3.157415 1.079745 2.863124 3.404958 4.218528 34 H 4.568388 3.816879 3.854675 2.805334 2.181893 35 H 6.120308 6.759855 6.214179 5.467129 3.896341 36 H 6.010750 5.285968 2.908300 2.197394 2.686461 37 H 9.667218 7.885025 6.528969 5.704143 6.868750 38 H 11.487204 9.823242 8.148797 7.369729 8.446491 39 H 13.652222 12.098078 10.223878 9.472973 10.440018 40 H 12.515653 11.523707 9.153338 8.462564 9.021308 41 H 10.083391 9.078784 6.729220 5.985688 6.583750 42 H 3.759621 3.343772 1.087046 2.183743 2.840048 43 H 4.118002 2.776670 1.092162 2.162557 3.509478 16 17 18 19 20 16 C 0.000000 17 C 1.389972 0.000000 18 C 2.440842 1.398261 0.000000 19 C 2.811131 2.399874 1.388602 0.000000 20 C 2.397709 2.723286 2.374514 1.371337 0.000000 21 C 3.578595 4.712773 5.020259 4.308989 3.025682 22 C 4.545618 5.719899 6.146015 5.540008 4.329595 23 C 6.514864 7.715907 8.318889 7.868316 6.716480 24 C 6.618171 7.710527 8.084537 7.466874 6.357418 25 C 7.928893 8.933628 9.189230 8.508659 7.476126 26 C 9.054029 10.096646 10.445664 9.833271 8.790399 27 C 10.284057 11.264783 11.524230 10.866645 9.879783 28 C 10.525184 11.404264 11.494460 10.743115 9.839002 29 C 9.580607 10.394240 10.370276 9.549046 8.688761 30 C 8.251105 9.120807 9.163902 8.362427 7.434371 31 C 11.888412 12.720271 12.749961 11.978033 11.126091 32 H 5.088381 5.351975 5.602034 5.502363 5.185416 33 H 4.364665 5.519195 6.417438 6.305517 5.293880 34 H 1.082597 2.133934 3.406103 3.892385 3.399724 35 H 3.404889 2.141250 1.089599 2.180476 3.381969 36 H 3.964382 4.877862 4.876504 3.929894 2.712244 37 H 7.378503 8.587272 9.267680 8.885415 7.746705 38 H 9.096231 10.207337 10.692896 10.169191 9.083149 39 H 11.163950 12.169804 12.489699 11.874105 10.875011 40 H 9.994793 10.710650 10.547609 9.662344 8.894302 41 H 7.586892 8.386813 8.316546 7.443108 6.556502 42 H 4.075839 5.030697 5.114268 4.194555 2.943633 43 H 4.482775 5.719413 6.182688 5.516016 4.198709 21 22 23 24 25 21 C 0.000000 22 C 1.382177 0.000000 23 C 3.805506 2.438511 0.000000 24 C 3.539970 2.235934 1.408952 0.000000 25 C 4.822073 3.621508 2.562411 1.475502 0.000000 26 C 6.042951 4.748980 3.027280 2.514666 1.405264 27 C 7.245007 6.009909 4.415286 3.787125 2.428084 28 C 7.443235 6.358392 5.233861 4.279342 2.804024 29 C 6.496238 5.572557 4.986165 3.768691 2.428334 30 C 5.126938 4.185531 3.809558 2.487773 1.406072 31 C 8.826380 7.775558 6.641152 5.712181 4.236884 32 H 6.657890 7.854941 9.891625 10.058064 11.405346 33 H 4.674223 5.283052 6.611191 7.222117 8.668532 34 H 3.901728 4.645365 6.320666 6.651920 8.026154 35 H 6.059508 7.147776 9.273596 9.007500 10.053879 36 H 1.084074 2.088218 4.471116 3.877824 4.939652 37 H 4.852366 3.501353 1.080841 2.240806 2.945703 38 H 6.225079 4.862954 2.719235 2.752205 2.170065 39 H 8.178511 6.896985 5.066308 4.661751 3.410629 40 H 6.976971 6.213530 5.931503 4.636003 3.411536 41 H 4.500621 3.799763 4.087136 2.679700 2.153180 42 H 2.703676 3.884935 6.093124 5.901534 7.097728 43 H 2.758543 3.451492 5.175606 5.349325 6.664952 26 27 28 29 30 26 C 0.000000 27 C 1.388834 0.000000 28 C 2.416987 1.405013 0.000000 29 C 2.797709 2.434144 1.405868 0.000000 30 C 2.422990 2.797049 2.416502 1.387800 0.000000 31 C 3.726484 2.457423 1.432860 2.458887 3.726412 32 H 12.536485 13.790721 14.021486 13.025697 11.694685 33 H 9.514536 10.868323 11.436257 10.750037 9.380845 34 H 9.036905 10.321530 10.702227 9.870576 8.521589 35 H 11.307720 12.342541 12.260408 11.118595 9.964731 36 H 6.270562 7.346619 7.339163 6.243887 4.940758 37 H 2.888454 4.224625 5.278200 5.316772 4.326800 38 H 1.083932 2.131068 3.391094 3.881509 3.413504 39 H 2.149230 1.083986 2.161443 3.416242 3.881027 40 H 3.881872 3.415998 2.161920 1.084173 2.149186 41 H 3.402124 3.880236 3.400844 2.146288 1.083226 42 H 8.301591 9.454698 9.570100 8.551054 7.261842 43 H 7.673633 8.926296 9.290463 8.482042 7.155479 31 32 33 34 35 31 C 0.000000 32 H 15.384269 0.000000 33 H 12.856804 4.172285 0.000000 34 H 12.092062 5.299934 3.917066 0.000000 35 H 13.474101 6.237971 7.395969 4.269796 0.000000 36 H 8.660012 6.852054 5.457261 4.524603 5.863561 37 H 6.612745 10.727219 7.218971 7.077183 10.208473 38 H 4.586562 12.529259 9.238963 8.951106 11.582620 39 H 2.679953 14.668411 11.578938 11.133516 13.310033 40 H 2.681326 13.373804 11.382925 10.384612 11.238488 41 H 4.602316 10.959246 8.964302 7.971031 9.102459 42 H 10.896126 4.603596 3.843051 4.548046 6.149646 43 H 10.667594 5.145214 2.775327 4.543254 7.263624 36 37 38 39 40 36 H 0.000000 37 H 5.549172 0.000000 38 H 6.624684 2.215092 0.000000 39 H 8.346441 4.664061 2.452004 0.000000 40 H 6.567486 6.341825 4.965638 4.311433 0.000000 41 H 4.135283 4.814058 4.308433 4.964220 2.477570 42 H 2.688943 7.066286 8.472387 10.384647 8.890781 43 H 3.310704 6.005309 7.634551 9.745078 9.016323 41 42 43 41 H 0.000000 42 H 6.529952 0.000000 43 H 6.652307 1.781809 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): 0.3100879 0.0578080 0.0546110 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7016637522 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41437.chk" B after Tr= 0.000212 0.000491 -0.000503 Rot= 1.000000 -0.000018 0.000016 -0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37892748. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2335 1655. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2815 2549. Error on total polarization charges = 0.01040 SCF Done: E(RB3LYP) = -1754.75204833 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000104780 0.000014952 0.000100309 2 9 -0.000013833 -0.000042062 0.000005475 3 9 0.000030385 -0.000052388 -0.000076531 4 8 -0.000153715 -0.000177548 0.000129084 5 1 0.000120929 0.000012398 -0.000028656 6 7 0.000138551 -0.000125501 -0.000005419 7 7 0.000175542 0.000096157 0.000052014 8 7 -0.000018546 -0.000001420 -0.000125442 9 7 0.000046230 -0.000002558 -0.000083280 10 7 -0.000034449 0.000040938 0.000049761 11 6 -0.000241701 -0.000001365 0.000105661 12 6 -0.000016116 0.000009981 -0.000067011 13 6 -0.000060222 -0.000001102 0.000012600 14 6 -0.000078399 0.000206693 -0.000038160 15 6 0.000009219 -0.000106623 0.000036815 16 6 0.000054772 0.000094275 -0.000012241 17 6 -0.000018342 -0.000049332 -0.000088549 18 6 0.000023773 0.000074144 0.000032034 19 6 0.000028454 -0.000010058 0.000072419 20 6 -0.000034587 0.000110102 -0.000027178 21 6 0.000028273 -0.000120703 0.000017012 22 6 -0.000060255 0.000041096 -0.000064419 23 6 -0.000124713 0.000024300 -0.000087497 24 6 0.000070128 -0.000070318 0.000086845 25 6 -0.000006924 0.000022943 0.000028741 26 6 0.000011263 -0.000059619 -0.000025199 27 6 -0.000017276 -0.000025534 0.000085172 28 6 -0.000017077 0.000008112 -0.000002296 29 6 -0.000010340 0.000070284 -0.000004149 30 6 0.000010578 -0.000007706 -0.000007227 31 6 0.000067913 -0.000080281 -0.000076676 32 1 -0.000007728 -0.000012148 0.000025003 33 1 0.000008748 0.000037637 0.000002601 34 1 -0.000016090 0.000027293 0.000019367 35 1 -0.000005064 -0.000020322 0.000004637 36 1 -0.000011834 -0.000011818 -0.000011032 37 1 0.000000536 0.000004077 -0.000021919 38 1 -0.000010873 0.000040923 0.000017478 39 1 0.000004498 0.000008750 -0.000025654 40 1 0.000008735 -0.000023483 -0.000014016 41 1 -0.000003288 0.000000754 0.000018713 42 1 0.000036547 0.000005343 0.000009392 43 1 -0.000018482 0.000050738 -0.000018585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241701 RMS 0.000064484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000160862 RMS 0.000038469 Search for a local minimum. Step number 8 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 DE= -7.06D-06 DEPred=-8.66D-06 R= 8.16D-01 TightC=F SS= 1.41D+00 RLast= 2.20D-02 DXNew= 2.2593D-01 6.5939D-02 Trust test= 8.16D-01 RLast= 2.20D-02 DXMaxT set to 1.34D-01 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00233 0.00784 0.01028 0.01069 0.01082 Eigenvalues --- 0.01196 0.01453 0.01491 0.01594 0.01640 Eigenvalues --- 0.01690 0.01733 0.01759 0.01931 0.01975 Eigenvalues --- 0.02020 0.02021 0.02066 0.02085 0.02093 Eigenvalues --- 0.02109 0.02129 0.02129 0.02156 0.02162 Eigenvalues --- 0.02166 0.02182 0.02234 0.02240 0.02257 Eigenvalues --- 0.02304 0.02403 0.02443 0.02450 0.03232 Eigenvalues --- 0.03580 0.04427 0.05460 0.06795 0.07254 Eigenvalues --- 0.07702 0.08240 0.09434 0.11730 0.12923 Eigenvalues --- 0.15785 0.15990 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16016 0.16053 Eigenvalues --- 0.16105 0.17444 0.20315 0.21582 0.22042 Eigenvalues --- 0.22468 0.22969 0.23441 0.23549 0.23649 Eigenvalues --- 0.23706 0.23997 0.24408 0.24830 0.24977 Eigenvalues --- 0.24998 0.24999 0.25055 0.25293 0.25748 Eigenvalues --- 0.25801 0.26591 0.27320 0.30562 0.32574 Eigenvalues --- 0.33249 0.34349 0.34795 0.34993 0.35027 Eigenvalues --- 0.35287 0.35352 0.35389 0.35402 0.35535 Eigenvalues --- 0.35627 0.35798 0.35874 0.35938 0.36664 Eigenvalues --- 0.38500 0.40451 0.40595 0.41132 0.41885 Eigenvalues --- 0.42376 0.43038 0.43723 0.44794 0.44826 Eigenvalues --- 0.45616 0.45817 0.46107 0.46143 0.47510 Eigenvalues --- 0.48061 0.48939 0.50228 0.50440 0.51487 Eigenvalues --- 0.52398 0.52913 0.53120 0.54554 0.54930 Eigenvalues --- 0.58389 0.62090 1.25587 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-2.96604236D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90148 0.13269 -0.01409 -0.03182 0.01175 Iteration 1 RMS(Cart)= 0.00092639 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38087 -0.00001 -0.00004 0.00017 0.00013 3.38100 R2 3.20041 -0.00006 -0.00005 0.00001 -0.00004 3.20038 R3 2.56547 0.00003 0.00002 -0.00008 -0.00006 2.56541 R4 2.61896 -0.00005 0.00009 -0.00028 -0.00018 2.61877 R5 1.83194 -0.00012 0.00002 -0.00022 -0.00020 1.83174 R6 2.68076 0.00016 -0.00006 0.00058 0.00052 2.68128 R7 2.57911 0.00006 -0.00002 0.00014 0.00012 2.57923 R8 2.50315 -0.00007 0.00005 -0.00024 -0.00019 2.50296 R9 2.57745 -0.00006 0.00004 -0.00016 -0.00012 2.57733 R10 2.50232 -0.00003 0.00001 -0.00008 -0.00006 2.50225 R11 2.55468 0.00001 -0.00002 0.00010 0.00007 2.55476 R12 2.73973 0.00002 0.00001 -0.00006 -0.00004 2.73969 R13 2.54529 -0.00002 0.00003 -0.00011 -0.00008 2.54521 R14 2.53635 0.00010 -0.00007 0.00026 0.00019 2.53654 R15 2.19934 0.00007 -0.00001 0.00006 0.00005 2.19939 R16 2.04380 -0.00003 0.00002 -0.00011 -0.00009 2.04371 R17 2.04042 -0.00003 0.00001 -0.00010 -0.00009 2.04034 R18 2.94787 0.00001 0.00002 -0.00002 -0.00000 2.94787 R19 2.05422 0.00002 0.00001 -0.00002 -0.00001 2.05420 R20 2.06389 -0.00005 0.00001 -0.00015 -0.00014 2.06375 R21 2.96870 -0.00000 -0.00008 0.00002 -0.00005 2.96865 R22 2.80843 -0.00007 -0.00001 -0.00005 -0.00006 2.80837 R23 2.64870 -0.00005 0.00002 -0.00016 -0.00014 2.64857 R24 2.64303 0.00004 -0.00004 0.00020 0.00015 2.64319 R25 2.62667 0.00000 0.00000 0.00000 0.00001 2.62667 R26 2.04581 -0.00003 0.00000 -0.00006 -0.00005 2.04576 R27 2.64233 0.00006 -0.00005 0.00029 0.00025 2.64258 R28 2.62408 0.00002 0.00005 -0.00016 -0.00010 2.62397 R29 2.05904 -0.00001 0.00001 -0.00006 -0.00005 2.05899 R30 2.59145 -0.00006 0.00004 -0.00028 -0.00024 2.59121 R31 2.61194 -0.00004 -0.00006 0.00004 -0.00003 2.61191 R32 2.04860 -0.00001 0.00001 -0.00001 -0.00001 2.04860 R33 2.66253 -0.00003 0.00006 -0.00022 -0.00016 2.66238 R34 2.04249 -0.00002 0.00001 -0.00006 -0.00005 2.04244 R35 2.78829 0.00004 -0.00002 0.00017 0.00014 2.78844 R36 2.65556 0.00003 -0.00001 0.00008 0.00007 2.65563 R37 2.65709 0.00000 -0.00001 0.00007 0.00006 2.65715 R38 2.62452 0.00002 0.00000 -0.00001 -0.00001 2.62451 R39 2.04833 -0.00004 0.00001 -0.00013 -0.00012 2.04822 R40 2.65509 0.00000 -0.00001 0.00005 0.00004 2.65513 R41 2.04844 -0.00003 0.00001 -0.00007 -0.00007 2.04837 R42 2.65671 0.00003 -0.00001 0.00007 0.00006 2.65677 R43 2.70771 -0.00005 0.00002 -0.00015 -0.00014 2.70758 R44 2.62256 -0.00001 0.00001 -0.00008 -0.00007 2.62249 R45 2.04879 -0.00003 0.00001 -0.00006 -0.00006 2.04873 R46 2.04700 -0.00001 0.00001 -0.00006 -0.00005 2.04695 A1 1.55055 0.00003 -0.00003 0.00007 0.00004 1.55059 A2 1.90958 0.00003 -0.00003 0.00023 0.00020 1.90978 A3 1.78955 -0.00011 0.00012 -0.00057 -0.00045 1.78909 A4 1.78574 -0.00010 0.00015 -0.00065 -0.00050 1.78523 A5 1.91141 0.00006 -0.00007 0.00031 0.00024 1.91165 A6 2.11330 -0.00003 0.00007 -0.00027 -0.00020 2.11310 A7 2.25818 -0.00002 0.00001 -0.00004 -0.00003 2.25815 A8 1.96355 0.00002 -0.00005 0.00016 0.00011 1.96366 A9 2.01060 0.00012 -0.00017 0.00075 0.00059 2.01119 A10 2.15072 -0.00006 0.00008 -0.00036 -0.00029 2.15043 A11 2.12186 -0.00006 0.00009 -0.00040 -0.00032 2.12154 A12 1.92747 0.00003 -0.00003 0.00016 0.00013 1.92760 A13 2.21413 0.00001 0.00002 0.00002 0.00004 2.21417 A14 2.14158 -0.00004 0.00001 -0.00018 -0.00017 2.14141 A15 1.96599 0.00004 0.00001 0.00008 0.00010 1.96609 A16 1.87675 -0.00002 0.00000 0.00002 0.00002 1.87677 A17 1.90429 -0.00001 -0.00002 0.00004 0.00003 1.90432 A18 1.91788 0.00001 -0.00001 0.00014 0.00014 1.91801 A19 1.88417 -0.00001 -0.00002 -0.00000 -0.00003 1.88414 A20 1.91460 -0.00001 0.00004 -0.00030 -0.00027 1.91433 A21 1.83068 0.00006 0.00004 0.00003 0.00007 1.83075 A22 1.95345 0.00005 0.00009 0.00041 0.00050 1.95395 A23 1.95566 -0.00010 -0.00015 -0.00018 -0.00033 1.95533 A24 1.93582 -0.00008 0.00002 -0.00009 -0.00007 1.93575 A25 1.92388 -0.00001 0.00001 -0.00026 -0.00025 1.92362 A26 1.86568 0.00008 -0.00001 0.00008 0.00007 1.86575 A27 2.09689 0.00007 0.00006 0.00033 0.00038 2.09728 A28 2.12932 -0.00003 -0.00004 -0.00026 -0.00030 2.12903 A29 2.05591 -0.00004 -0.00002 -0.00008 -0.00010 2.05581 A30 2.07319 0.00006 -0.00005 0.00029 0.00023 2.07342 A31 2.13548 -0.00003 0.00005 -0.00016 -0.00011 2.13537 A32 2.07336 -0.00002 0.00000 -0.00011 -0.00010 2.07326 A33 2.06229 -0.00002 0.00000 -0.00009 -0.00009 2.06220 A34 2.08744 0.00007 -0.00004 0.00032 0.00028 2.08771 A35 2.13255 -0.00005 0.00005 -0.00026 -0.00022 2.13234 A36 2.07500 0.00001 0.00006 -0.00018 -0.00011 2.07489 A37 2.06398 -0.00002 -0.00002 -0.00001 -0.00003 2.06394 A38 2.14319 0.00002 -0.00003 0.00018 0.00014 2.14333 A39 2.07189 -0.00001 -0.00016 0.00043 0.00027 2.07215 A40 2.04412 -0.00005 -0.00010 0.00002 -0.00008 2.04404 A41 2.08334 0.00002 -0.00003 0.00020 0.00018 2.08352 A42 2.15509 0.00003 0.00013 -0.00025 -0.00012 2.15496 A43 2.23720 -0.00005 -0.00020 0.00035 0.00015 2.23735 A44 2.03571 0.00002 0.00009 -0.00023 -0.00014 2.03557 A45 2.01027 0.00003 0.00011 -0.00013 -0.00001 2.01026 A46 1.96174 -0.00003 0.00006 -0.00017 -0.00012 1.96162 A47 2.19346 -0.00002 -0.00012 0.00019 0.00007 2.19353 A48 2.12694 0.00005 0.00005 -0.00003 0.00002 2.12696 A49 1.95345 0.00002 0.00001 0.00005 0.00006 1.95351 A50 2.09872 -0.00003 0.00001 -0.00010 -0.00009 2.09863 A51 2.23099 0.00000 -0.00002 0.00006 0.00004 2.23103 A52 1.99544 -0.00004 0.00001 -0.00009 -0.00008 1.99536 A53 2.10050 0.00003 0.00000 0.00007 0.00008 2.10058 A54 2.18721 0.00001 -0.00001 0.00001 -0.00000 2.18721 A55 2.12196 0.00000 0.00000 -0.00003 -0.00002 2.12194 A56 2.08336 -0.00001 -0.00001 0.00001 0.00001 2.08336 A57 2.07787 0.00001 0.00000 0.00001 0.00002 2.07789 A58 2.10635 -0.00000 -0.00000 0.00000 0.00000 2.10636 A59 2.10821 0.00001 -0.00000 0.00008 0.00008 2.10829 A60 2.06861 -0.00001 0.00001 -0.00009 -0.00008 2.06853 A61 2.09072 -0.00002 0.00001 -0.00010 -0.00009 2.09063 A62 2.09817 0.00000 0.00000 -0.00003 -0.00003 2.09814 A63 2.09429 0.00002 -0.00001 0.00013 0.00011 2.09441 A64 2.09418 0.00003 -0.00001 0.00014 0.00013 2.09431 A65 2.09399 -0.00003 -0.00000 -0.00008 -0.00008 2.09391 A66 2.09501 -0.00000 0.00001 -0.00006 -0.00004 2.09497 A67 2.09025 -0.00002 0.00001 -0.00010 -0.00009 2.09016 A68 2.09356 0.00002 -0.00001 0.00013 0.00012 2.09368 A69 2.09938 -0.00000 0.00000 -0.00004 -0.00003 2.09934 A70 2.10699 0.00001 -0.00001 0.00004 0.00003 2.10702 A71 2.08030 0.00001 -0.00001 0.00007 0.00006 2.08036 A72 2.09589 -0.00002 0.00001 -0.00010 -0.00009 2.09580 A73 3.14139 0.00005 0.00068 0.00007 0.00075 3.14213 A74 3.14194 -0.00004 -0.00012 -0.00133 -0.00145 3.14049 D1 -0.00828 0.00007 0.00079 0.00137 0.00216 -0.00612 D2 3.08464 0.00004 0.00065 0.00085 0.00150 3.08614 D3 0.00318 -0.00007 -0.00080 -0.00158 -0.00238 0.00081 D4 3.13751 -0.00002 -0.00024 -0.00037 -0.00061 3.13691 D5 -2.91532 0.00002 -0.00035 0.00201 0.00167 -2.91365 D6 -0.81493 -0.00002 -0.00024 0.00214 0.00190 -0.81303 D7 1.28067 0.00005 -0.00030 0.00241 0.00211 1.28278 D8 0.00079 0.00009 0.00043 0.00179 0.00221 0.00300 D9 3.13623 -0.00000 -0.00010 0.00003 -0.00007 3.13616 D10 -0.00344 -0.00004 -0.00014 -0.00085 -0.00099 -0.00443 D11 3.13790 -0.00002 -0.00018 -0.00026 -0.00044 3.13746 D12 -0.00412 0.00006 0.00040 0.00125 0.00165 -0.00248 D13 -3.12217 0.00005 0.00027 0.00104 0.00130 -3.12086 D14 0.00207 -0.00010 -0.00052 -0.00191 -0.00242 -0.00035 D15 -3.13348 -0.00001 -0.00000 -0.00018 -0.00019 -3.13367 D16 0.00500 -0.00001 -0.00017 -0.00024 -0.00041 0.00459 D17 -3.13635 -0.00003 -0.00013 -0.00080 -0.00093 -3.13728 D18 3.12050 0.00000 -0.00002 -0.00001 -0.00003 3.12047 D19 -0.02085 -0.00002 0.00001 -0.00057 -0.00055 -0.02141 D20 1.78981 0.00001 0.00008 -0.00006 0.00002 1.78983 D21 -0.32581 -0.00001 0.00008 -0.00030 -0.00022 -0.32604 D22 -2.40128 0.00002 0.00004 0.00002 0.00007 -2.40122 D23 -1.32306 -0.00001 -0.00008 -0.00032 -0.00040 -1.32346 D24 2.84450 -0.00003 -0.00008 -0.00057 -0.00064 2.84385 D25 0.76903 0.00000 -0.00011 -0.00024 -0.00035 0.76867 D26 0.01129 -0.00004 -0.00056 -0.00076 -0.00132 0.00998 D27 -3.08375 -0.00002 -0.00042 -0.00027 -0.00069 -3.08444 D28 -0.00902 -0.00001 -0.00006 -0.00047 -0.00053 -0.00955 D29 3.14054 0.00000 0.00019 -0.00001 0.00018 3.14072 D30 1.12964 0.00005 -0.00040 0.00087 0.00047 1.13011 D31 -0.98242 -0.00000 -0.00054 0.00041 -0.00013 -0.98255 D32 -3.04523 -0.00004 -0.00055 0.00053 -0.00002 -3.04525 D33 -3.06153 0.00005 -0.00039 0.00105 0.00065 -3.06088 D34 1.10960 0.00000 -0.00053 0.00059 0.00005 1.10965 D35 -0.95322 -0.00004 -0.00054 0.00071 0.00016 -0.95305 D36 -0.97404 0.00004 -0.00037 0.00077 0.00040 -0.97364 D37 -3.08609 -0.00002 -0.00051 0.00030 -0.00021 -3.08630 D38 1.13428 -0.00006 -0.00052 0.00043 -0.00009 1.13418 D39 -0.03828 -0.00001 -0.00001 0.00023 0.00021 -0.03806 D40 -3.12925 0.00001 0.00002 0.00039 0.00041 -3.12885 D41 1.99968 0.00005 0.00011 0.00046 0.00057 2.00025 D42 -1.09130 0.00006 0.00014 0.00062 0.00076 -1.09054 D43 -2.18571 0.00004 0.00013 0.00014 0.00027 -2.18544 D44 1.00650 0.00005 0.00016 0.00030 0.00046 1.00696 D45 0.12823 -0.00001 -0.00035 0.00106 0.00072 0.12894 D46 -3.01525 -0.00001 -0.00030 0.00092 0.00062 -3.01463 D47 -1.90347 -0.00002 -0.00032 0.00131 0.00099 -1.90247 D48 1.23624 -0.00001 -0.00027 0.00117 0.00090 1.23714 D49 2.27428 0.00004 -0.00035 0.00153 0.00118 2.27546 D50 -0.86919 0.00005 -0.00030 0.00138 0.00109 -0.86811 D51 -3.11162 -0.00000 0.00001 -0.00015 -0.00015 -3.11177 D52 -0.02242 0.00002 -0.00006 0.00045 0.00039 -0.02203 D53 -0.01855 -0.00002 -0.00002 -0.00032 -0.00034 -0.01889 D54 3.07065 0.00000 -0.00009 0.00028 0.00019 3.07085 D55 0.04649 0.00006 -0.00020 0.00138 0.00117 0.04766 D56 -3.13379 0.00001 -0.00004 0.00045 0.00041 -3.13337 D57 -3.04563 0.00007 -0.00018 0.00153 0.00135 -3.04428 D58 0.05728 0.00002 -0.00002 0.00060 0.00059 0.05787 D59 -3.14093 0.00002 -0.00009 0.00063 0.00054 -3.14039 D60 -0.04522 -0.00000 0.00007 -0.00027 -0.00020 -0.04541 D61 0.05116 -0.00000 -0.00002 0.00005 0.00003 0.05119 D62 -3.13631 -0.00002 0.00013 -0.00084 -0.00071 -3.13702 D63 -3.11550 -0.00000 0.00009 -0.00033 -0.00024 -3.11575 D64 0.07321 -0.00001 -0.00003 -0.00011 -0.00013 0.07307 D65 0.07261 0.00002 -0.00007 0.00058 0.00051 0.07312 D66 -3.02187 0.00001 -0.00018 0.00081 0.00063 -3.02124 D67 -0.03415 -0.00001 0.00003 -0.00031 -0.00028 -0.03444 D68 3.05807 -0.00001 0.00015 -0.00055 -0.00040 3.05766 D69 3.07162 -0.00006 0.00018 -0.00124 -0.00106 3.07056 D70 -0.03047 -0.00001 0.00001 -0.00029 -0.00027 -0.03074 D71 0.06495 0.00001 -0.00002 0.00047 0.00045 0.06540 D72 -3.12963 -0.00001 -0.00018 -0.00009 -0.00027 -3.12990 D73 -3.07478 0.00001 -0.00007 0.00061 0.00054 -3.07424 D74 0.01383 -0.00001 -0.00023 0.00005 -0.00018 0.01365 D75 0.00251 0.00007 0.00068 0.00154 0.00223 0.00473 D76 3.13567 0.00005 0.00042 0.00105 0.00148 3.13715 D77 -3.13114 0.00001 0.00006 0.00022 0.00029 -3.13086 D78 0.00202 -0.00001 -0.00020 -0.00027 -0.00046 0.00156 D79 -3.08548 -0.00001 -0.00017 -0.00055 -0.00073 -3.08621 D80 0.05611 -0.00001 -0.00016 -0.00058 -0.00074 0.05537 D81 0.06501 0.00001 0.00010 -0.00003 0.00007 0.06508 D82 -3.07659 0.00001 0.00012 -0.00006 0.00006 -3.07653 D83 -3.13938 -0.00000 -0.00000 0.00000 -0.00000 -3.13938 D84 0.00692 -0.00000 0.00000 -0.00004 -0.00004 0.00688 D85 0.00222 -0.00000 -0.00002 0.00003 0.00001 0.00223 D86 -3.13466 -0.00000 -0.00002 -0.00002 -0.00003 -3.13469 D87 3.13955 -0.00000 -0.00000 -0.00001 -0.00001 3.13953 D88 -0.00088 0.00000 -0.00001 0.00003 0.00001 -0.00087 D89 -0.00205 -0.00000 0.00001 -0.00004 -0.00002 -0.00207 D90 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 D91 -0.00075 0.00000 0.00001 -0.00001 -0.00001 -0.00076 D92 -3.14082 0.00000 0.00001 -0.00002 -0.00001 -3.14082 D93 3.13624 0.00000 0.00000 0.00003 0.00003 3.13627 D94 -0.00383 0.00000 0.00000 0.00003 0.00003 -0.00380 D95 -0.00092 0.00000 0.00001 0.00001 0.00002 -0.00090 D96 3.14110 0.00000 0.00001 0.00004 0.00005 3.14115 D97 3.13915 0.00000 0.00001 0.00001 0.00002 3.13917 D98 -0.00202 0.00000 0.00001 0.00005 0.00005 -0.00197 D99 0.00109 -0.00000 -0.00002 -0.00002 -0.00003 0.00106 D100 -3.14110 0.00000 -0.00000 0.00003 0.00002 -3.14107 D101 -3.14093 -0.00000 -0.00001 -0.00005 -0.00007 -3.14099 D102 0.00007 -0.00000 -0.00000 -0.00001 -0.00001 0.00006 D103 0.00041 0.00000 0.00000 0.00003 0.00004 0.00045 D104 3.14083 0.00000 0.00001 -0.00000 0.00001 3.14084 D105 -3.14059 -0.00000 -0.00001 -0.00001 -0.00002 -3.14061 D106 -0.00017 -0.00000 0.00000 -0.00005 -0.00005 -0.00022 Item Value Threshold Converged? Maximum Force 0.000161 0.000002 NO RMS Force 0.000038 0.000001 NO Maximum Displacement 0.005062 0.000006 NO RMS Displacement 0.000926 0.000004 NO Predicted change in Energy=-1.482954D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176570 5.333282 7.730470 2 9 0 -0.348120 7.453421 1.364155 3 9 0 2.902933 10.172955 4.811091 4 8 0 2.667880 5.921976 5.012990 5 1 0 1.719414 5.726869 4.969201 6 7 0 5.255330 6.048978 1.667445 7 7 0 4.961723 8.129137 2.529876 8 7 0 4.755795 7.178617 3.486033 9 7 0 1.852626 7.720347 8.754223 10 7 0 -0.051221 9.152220 15.999449 11 6 0 5.256383 7.398808 1.465390 12 6 0 4.932783 5.950921 2.948331 13 6 0 4.375950 7.545465 4.836221 14 6 0 2.856889 7.324578 5.113889 15 6 0 1.977199 8.111782 4.077399 16 6 0 1.169796 7.416304 3.167022 17 6 0 0.430564 8.140160 2.238797 18 6 0 0.425096 9.538395 2.218477 19 6 0 1.250656 10.225178 3.098727 20 6 0 2.011674 9.507007 3.984896 21 6 0 2.501036 7.839515 6.461765 22 6 0 2.168597 7.117063 7.592218 23 6 0 1.759945 5.492376 9.364263 24 6 0 1.630169 6.842586 9.745061 25 6 0 1.271764 7.317415 11.095400 26 6 0 1.097680 6.425196 12.167084 27 6 0 0.757738 6.892236 13.430081 28 6 0 0.586334 8.270627 13.641709 29 6 0 0.760036 9.172132 12.576967 30 6 0 1.099525 8.694929 11.318829 31 6 0 0.235096 8.756797 14.942921 32 1 0 5.487146 7.854911 0.512328 33 1 0 4.817574 5.041944 3.519504 34 1 0 1.137404 6.334849 3.130168 35 1 0 -0.263111 10.041708 1.540084 36 1 0 2.500549 8.916449 6.585950 37 1 0 1.621307 4.614094 9.978720 38 1 0 1.229701 5.358417 12.028064 39 1 0 0.626044 6.197287 14.251454 40 1 0 0.628105 10.235637 12.741026 41 1 0 1.233956 9.384777 10.494599 42 1 0 4.628579 8.593714 4.974069 43 1 0 4.939908 6.934940 5.544650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.169311 0.000000 3 F 5.698492 5.463202 0.000000 4 O 2.823586 4.975498 4.262258 0.000000 5 H 2.826395 4.500226 4.603629 0.969315 0.000000 6 N 6.837489 5.784730 5.694161 4.231277 4.848510 7 N 6.528404 5.478131 3.690495 4.037219 4.715269 8 N 5.298387 5.534242 3.762305 2.875785 3.677903 9 N 2.617459 7.715415 4.760957 4.230319 4.279964 10 N 9.376746 14.736550 11.616724 11.769888 11.684800 11 C 7.280307 5.605683 4.942503 4.633233 5.251877 12 C 5.554011 5.714459 5.041402 3.064872 3.802611 13 C 4.255314 5.863493 3.012327 2.363148 3.222135 14 C 3.357765 4.934490 2.864796 1.418873 1.966586 15 C 4.593989 3.633488 2.375652 2.479440 2.559213 16 C 5.116408 2.357069 3.647719 2.808002 2.530636 17 C 6.409803 1.357556 4.106283 4.197865 3.865257 18 C 7.150713 2.382193 3.641976 5.090960 4.875394 19 C 6.800073 3.639706 2.380112 4.918381 4.894199 20 C 5.610391 4.080947 1.385795 3.786824 3.917106 21 C 2.827736 5.852554 2.886380 2.409096 2.702213 22 C 1.789148 6.725754 4.196712 2.886162 3.002436 23 C 1.693567 8.502433 6.629149 4.465700 4.401500 24 C 2.575875 8.632864 6.087311 4.931213 4.905266 25 C 4.009765 9.866086 7.092768 6.394693 6.345120 26 C 4.694659 10.947641 8.450755 7.341649 7.258356 27 C 6.076923 12.129486 9.468472 8.685475 8.594731 28 C 6.789669 12.340153 9.325519 9.181709 9.108621 29 C 6.342860 11.397769 8.118034 8.450865 8.406447 30 C 5.033590 10.135707 6.912850 7.064886 7.036436 31 C 8.216400 13.653637 10.572456 10.609343 10.528948 32 H 8.331872 5.910764 5.525473 5.651590 6.211931 33 H 4.979158 6.094682 5.626839 2.761547 3.488458 34 H 4.821387 2.564525 4.546829 2.461268 2.022478 35 H 8.151208 2.595652 4.554178 6.133839 5.857225 36 H 3.775443 6.125562 2.211525 3.386602 3.660255 37 H 2.424908 9.281764 7.697265 5.240643 5.132560 38 H 4.400739 10.981690 8.835393 7.183120 7.085416 39 H 6.758245 12.984966 10.493360 9.465416 9.358257 40 H 7.178893 11.752742 8.250008 9.082450 9.051034 41 H 4.994352 9.465628 5.975698 6.640419 6.644245 42 H 4.923465 6.252941 2.344870 3.314218 4.084368 43 H 3.870291 6.760813 3.895140 2.543791 3.487429 6 7 8 9 10 6 N 0.000000 7 N 2.270915 0.000000 8 N 2.198381 1.363866 0.000000 9 N 8.037057 6.969654 6.039510 0.000000 10 N 15.594741 14.408529 13.549469 7.626808 0.000000 11 C 1.364869 1.324136 2.093339 8.050840 15.571897 12 C 1.324508 2.218235 1.351918 6.806365 14.332491 13 C 3.613021 2.450108 1.449782 4.663527 12.116071 14 C 4.388354 3.428522 2.505407 3.796999 11.414587 15 C 4.561708 3.361921 2.990169 4.694829 12.138051 16 C 4.561787 3.910600 3.607999 5.636977 13.006747 17 C 5.289410 4.540512 4.603020 6.682011 13.806228 18 C 5.984215 4.760668 5.092171 6.932468 13.794608 19 C 5.960422 4.299883 4.660208 6.214593 13.010563 20 C 5.277296 3.566286 3.633245 5.095481 12.195527 21 C 5.811856 4.647431 3.791531 2.385371 9.960152 22 C 6.765475 5.869681 4.853673 1.346865 8.930342 23 C 8.471631 7.994544 6.809708 2.311838 7.791051 24 C 8.889291 8.050675 7.004134 1.342280 6.875962 25 C 10.313296 9.361778 8.370198 2.445582 5.400601 26 C 11.299115 10.521883 9.450402 3.727598 4.841865 27 C 12.621372 11.748101 10.721501 4.873213 3.516190 28 C 13.042939 11.943068 11.032437 5.078763 2.596656 29 C 12.205713 10.940112 10.128439 4.232589 3.517374 30 C 10.836097 9.616777 8.776116 2.845027 4.841646 31 C 14.448989 13.297317 12.417232 6.480017 1.163868 32 H 2.156254 2.102801 3.136108 9.008700 16.498711 33 H 2.153107 3.245135 2.137827 6.585365 14.012444 34 H 4.379338 4.266760 3.732471 5.836192 13.227577 35 H 6.812585 5.651239 6.097001 7.868218 14.488247 36 H 6.324784 4.809259 4.209000 2.559662 9.756080 37 H 9.183806 8.888148 7.652240 3.346896 7.722767 38 H 11.136650 10.574519 9.418745 4.084702 5.639646 39 H 13.409309 12.646167 11.572041 5.834704 3.499401 40 H 12.710764 11.290933 10.584805 4.870394 3.500371 41 H 10.257566 8.883113 8.148036 2.486361 5.657662 42 H 4.219273 2.510159 2.057411 4.770560 11.990474 43 H 3.989628 3.242752 2.081148 4.522116 11.795361 11 12 13 14 15 11 C 0.000000 12 C 2.097667 0.000000 13 C 3.487000 2.533132 0.000000 14 C 4.367451 3.299380 1.559947 0.000000 15 C 4.252525 3.831395 2.578863 1.570941 0.000000 16 C 4.426742 4.044161 3.616950 2.577788 1.401561 17 C 4.943308 5.056301 4.760918 3.849465 2.402778 18 C 5.337256 5.807055 5.141362 4.381554 2.810665 19 C 5.167398 5.643576 4.468468 3.879992 2.439694 20 C 4.617418 4.717318 3.187821 2.598463 1.398714 21 C 5.722755 4.671659 2.498832 1.486123 2.456367 22 C 6.866718 5.528679 3.556888 2.580489 3.657875 23 C 8.846002 7.172263 5.617991 4.756672 5.904186 24 C 9.056035 7.609065 5.668339 4.815072 5.818392 25 C 10.422135 9.035768 6.990372 6.187984 7.097957 26 C 11.522542 9.995917 8.108243 7.324702 8.310302 27 C 12.792508 11.321844 9.347331 8.587922 9.510365 28 C 13.070278 11.773741 9.613723 8.875480 9.666218 29 C 12.117300 10.977187 8.697128 7.969177 8.651502 30 C 10.772635 9.606700 7.353941 6.592987 7.317697 31 C 14.446497 13.183754 10.989057 10.273019 11.023181 32 H 1.081485 3.141116 4.475105 5.326713 5.009535 33 H 3.157015 1.079699 2.862934 3.405403 4.219346 34 H 4.568313 3.819079 3.855436 2.805591 2.181741 35 H 6.120074 6.761287 6.214228 5.467109 3.896353 36 H 6.009824 5.286056 2.908312 2.197269 2.685929 37 H 9.666705 7.885388 6.528881 5.704381 6.869211 38 H 11.486837 9.823717 8.148906 7.370166 8.447061 39 H 13.651634 12.098317 10.223795 9.473254 10.440417 40 H 12.514332 11.523277 9.152558 8.462562 9.021599 41 H 10.082192 9.078483 6.728480 5.985848 6.584329 42 H 3.759357 3.343727 1.087038 2.183836 2.840087 43 H 4.117728 2.776547 1.092090 2.162485 3.509334 16 17 18 19 20 16 C 0.000000 17 C 1.389976 0.000000 18 C 2.440816 1.398393 0.000000 19 C 2.810867 2.399860 1.388547 0.000000 20 C 2.397648 2.723425 2.374543 1.371209 0.000000 21 C 3.578637 4.712823 5.020081 4.308696 3.025704 22 C 4.546373 5.720717 6.146522 5.540257 4.330038 23 C 6.515794 7.716883 8.319516 7.868654 6.717009 24 C 6.619041 7.711469 8.085113 7.467243 6.358002 25 C 7.929651 8.934425 9.189634 8.508955 7.476700 26 C 9.054756 10.097377 10.446011 9.833532 8.790969 27 C 10.284689 11.265398 11.524447 10.866846 9.880329 28 C 10.525653 11.404722 11.494497 10.743186 9.839424 29 C 9.581122 10.394771 10.370373 9.549169 8.689212 30 C 8.251775 9.121528 9.164208 8.362690 7.434922 31 C 11.888750 12.720582 12.749842 11.977997 11.126425 32 H 5.087169 5.350802 5.600840 5.500498 5.183344 33 H 4.366705 5.521324 6.419081 6.306019 5.294002 34 H 1.082568 2.133850 3.406064 3.892104 3.399632 35 H 3.404834 2.141324 1.089573 2.180486 3.381960 36 H 3.963635 4.877007 4.875361 3.928833 2.711685 37 H 7.379395 8.588214 9.268281 8.885716 7.747187 38 H 9.097063 10.208156 10.693343 10.169506 9.083767 39 H 11.164511 12.170328 12.489832 11.874230 10.875496 40 H 9.995180 10.711062 10.547578 9.662381 8.894660 41 H 7.587647 8.387656 8.316973 7.443485 6.557135 42 H 4.076137 5.030979 5.114194 4.193917 2.942916 43 H 4.483143 5.719738 6.182631 5.515322 4.197965 21 22 23 24 25 21 C 0.000000 22 C 1.382163 0.000000 23 C 3.805623 2.438595 0.000000 24 C 3.540100 2.236063 1.408870 0.000000 25 C 4.822268 3.621704 2.562405 1.475579 0.000000 26 C 6.043208 4.749204 3.027301 2.514747 1.405299 27 C 7.245264 6.010135 4.415303 3.787212 2.428113 28 C 7.443355 6.358507 5.233792 4.279341 2.803947 29 C 6.496356 5.572708 4.986169 3.768767 2.428350 30 C 5.127089 4.185715 3.809570 2.487872 1.406105 31 C 8.826431 7.775602 6.641011 5.712108 4.236734 32 H 6.656793 7.853791 9.890923 10.057059 11.404375 33 H 4.674361 5.283010 6.611596 7.222148 8.668607 34 H 3.901673 4.645977 6.321491 6.652625 8.026731 35 H 6.059134 7.148081 9.273993 9.007804 10.053938 36 H 1.084070 2.088195 4.471218 3.877945 4.939835 37 H 4.852446 3.501396 1.080813 2.240725 2.945692 38 H 6.225417 4.863239 2.719363 2.752314 2.170093 39 H 8.178738 6.897165 5.066287 4.661786 3.410618 40 H 6.976990 6.213602 5.931451 4.636026 3.411510 41 H 4.500786 3.799987 4.087188 2.679838 2.153225 42 H 2.703423 3.884162 6.092714 5.900786 7.097030 43 H 2.758161 3.450488 5.175192 5.348492 6.664263 26 27 28 29 30 26 C 0.000000 27 C 1.388831 0.000000 28 C 2.416943 1.405036 0.000000 29 C 2.797797 2.434283 1.405902 0.000000 30 C 2.423061 2.797124 2.416437 1.387763 0.000000 31 C 3.726350 2.457321 1.432788 2.458821 3.726272 32 H 12.535742 13.789938 14.020394 13.024445 11.693474 33 H 9.514811 10.868551 11.436207 10.749870 9.380707 34 H 9.037454 10.321968 10.702495 9.870896 8.522064 35 H 11.307698 12.342339 12.260000 11.118262 9.964660 36 H 6.270840 7.346902 7.339281 6.243961 4.940859 37 H 2.888462 4.224640 5.278153 5.316803 4.326819 38 H 1.083870 2.130963 3.390979 3.881534 3.413542 39 H 2.149181 1.083951 2.161505 3.416367 3.881067 40 H 3.881929 3.416128 2.161999 1.084142 2.149107 41 H 3.402190 3.880284 3.400742 2.146177 1.083198 42 H 8.301155 9.454236 9.569332 8.550102 7.260885 43 H 7.673278 8.925940 9.289782 8.481147 7.154527 31 32 33 34 35 31 C 0.000000 32 H 15.383089 0.000000 33 H 12.856659 4.171836 0.000000 34 H 12.092192 5.299428 3.920056 0.000000 35 H 13.473501 6.237292 7.397912 4.269733 0.000000 36 H 8.660065 6.850949 5.457424 4.523853 5.862148 37 H 6.612629 10.726611 7.219463 7.077981 10.208849 38 H 4.586352 12.528787 9.239512 8.951786 11.582721 39 H 2.679936 14.667706 11.579227 11.133885 13.309736 40 H 2.681373 13.372329 11.382555 10.384802 11.238014 41 H 4.602135 10.957913 8.964066 7.971589 9.102532 42 H 10.895287 4.603271 3.842727 4.548708 6.149599 43 H 10.666861 5.144908 2.774818 4.544103 7.263605 36 37 38 39 40 36 H 0.000000 37 H 5.549253 0.000000 38 H 6.625047 2.215216 0.000000 39 H 8.346709 4.664044 2.451850 0.000000 40 H 6.567440 6.341809 4.965633 4.311573 0.000000 41 H 4.135351 4.814104 4.308493 4.964233 2.477388 42 H 2.689019 7.065946 8.472211 10.384267 8.889618 43 H 3.310763 6.005033 7.634509 9.744845 9.015214 41 42 43 41 H 0.000000 42 H 6.528820 0.000000 43 H 6.651149 1.781578 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): 0.3100074 0.0578092 0.0546093 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.6713084685 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41437.chk" B after Tr= 0.001406 -0.000708 0.000431 Rot= 1.000000 0.000015 0.000003 -0.000033 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37871427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2379. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2439 2284. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1489. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2262 2173. Error on total polarization charges = 0.01040 SCF Done: E(RB3LYP) = -1754.75204914 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000096463 0.000025065 -0.000014306 2 9 -0.000002297 -0.000013596 -0.000022372 3 9 0.000004026 0.000001776 -0.000009648 4 8 -0.000003222 -0.000013150 0.000051855 5 1 0.000022602 0.000019176 0.000012179 6 7 -0.000101649 0.000052636 -0.000048265 7 7 -0.000109765 -0.000117646 -0.000080187 8 7 0.000046865 -0.000026140 0.000077702 9 7 -0.000005430 0.000003042 0.000003225 10 7 0.000030421 -0.000000847 0.000021558 11 6 0.000178313 0.000097093 -0.000098496 12 6 -0.000004829 0.000010859 0.000100860 13 6 -0.000020158 -0.000037956 0.000025036 14 6 -0.000080769 0.000082605 -0.000036439 15 6 0.000052073 -0.000078083 0.000056377 16 6 0.000030235 0.000044021 0.000011243 17 6 -0.000027781 0.000038015 -0.000008889 18 6 0.000002947 -0.000052397 0.000011415 19 6 0.000005265 0.000063580 0.000029309 20 6 0.000006263 -0.000008228 -0.000051736 21 6 0.000016569 -0.000064259 0.000006049 22 6 0.000054535 -0.000025300 0.000002458 23 6 0.000088531 0.000002081 -0.000050902 24 6 -0.000057488 0.000017011 0.000034516 25 6 -0.000005016 0.000018247 -0.000003920 26 6 0.000007058 -0.000008334 -0.000041446 27 6 -0.000006409 0.000026951 0.000032301 28 6 0.000030151 -0.000025572 0.000005069 29 6 -0.000001858 0.000016924 0.000024839 30 6 0.000012442 -0.000045912 -0.000025530 31 6 -0.000058191 0.000008024 -0.000022371 32 1 0.000003229 0.000000187 -0.000020116 33 1 -0.000002778 0.000005648 0.000020971 34 1 -0.000013115 -0.000005975 0.000010517 35 1 -0.000008480 -0.000005197 -0.000008585 36 1 -0.000010310 -0.000003592 0.000004644 37 1 0.000003228 -0.000009882 -0.000002978 38 1 -0.000001419 0.000000180 -0.000001137 39 1 0.000001187 0.000003223 -0.000002238 40 1 0.000003740 -0.000007179 0.000001546 41 1 0.000001129 0.000003697 -0.000004368 42 1 0.000016873 0.000003111 -0.000003630 43 1 -0.000000257 0.000006094 0.000013892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178313 RMS 0.000041124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122706 RMS 0.000029218 Search for a local minimum. Step number 9 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 DE= -8.11D-07 DEPred=-1.48D-06 R= 5.47D-01 TightC=F SS= 1.41D+00 RLast= 8.64D-03 DXNew= 2.2593D-01 2.5908D-02 Trust test= 5.47D-01 RLast= 8.64D-03 DXMaxT set to 1.34D-01 ITU= 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00235 0.00804 0.01013 0.01074 0.01083 Eigenvalues --- 0.01187 0.01446 0.01494 0.01594 0.01655 Eigenvalues --- 0.01703 0.01733 0.01761 0.01939 0.01978 Eigenvalues --- 0.02020 0.02021 0.02049 0.02085 0.02093 Eigenvalues --- 0.02100 0.02129 0.02129 0.02153 0.02162 Eigenvalues --- 0.02165 0.02168 0.02235 0.02244 0.02290 Eigenvalues --- 0.02329 0.02405 0.02443 0.02451 0.03352 Eigenvalues --- 0.04414 0.04981 0.05443 0.06767 0.06971 Eigenvalues --- 0.07643 0.08258 0.09410 0.11802 0.12984 Eigenvalues --- 0.15814 0.15911 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16006 0.16010 0.16070 Eigenvalues --- 0.16190 0.17380 0.20003 0.21257 0.22036 Eigenvalues --- 0.22403 0.22923 0.23241 0.23500 0.23573 Eigenvalues --- 0.23700 0.23988 0.24475 0.24828 0.24927 Eigenvalues --- 0.24998 0.24999 0.25057 0.25515 0.25776 Eigenvalues --- 0.26115 0.26457 0.27232 0.31960 0.33231 Eigenvalues --- 0.34154 0.34375 0.34800 0.34996 0.35126 Eigenvalues --- 0.35324 0.35382 0.35397 0.35492 0.35556 Eigenvalues --- 0.35648 0.35872 0.35912 0.36318 0.37036 Eigenvalues --- 0.38825 0.39855 0.40576 0.41156 0.41885 Eigenvalues --- 0.42463 0.43113 0.43710 0.44764 0.44910 Eigenvalues --- 0.45499 0.45803 0.46082 0.46168 0.47740 Eigenvalues --- 0.48080 0.48707 0.50351 0.50580 0.51154 Eigenvalues --- 0.52399 0.52702 0.53104 0.54565 0.54937 Eigenvalues --- 0.58912 0.64188 1.25502 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-1.11912115D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.73267 0.24843 0.02014 -0.00021 -0.00658 RFO-DIIS coefs: 0.00555 Iteration 1 RMS(Cart)= 0.00159266 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38100 -0.00004 -0.00006 -0.00001 -0.00007 3.38093 R2 3.20038 -0.00005 -0.00001 -0.00011 -0.00013 3.20025 R3 2.56541 0.00002 0.00003 -0.00001 0.00002 2.56543 R4 2.61877 -0.00000 0.00006 -0.00004 0.00002 2.61879 R5 1.83174 -0.00003 0.00005 -0.00013 -0.00008 1.83166 R6 2.68128 -0.00001 -0.00016 0.00027 0.00011 2.68139 R7 2.57923 0.00001 -0.00003 0.00007 0.00004 2.57927 R8 2.50296 0.00012 0.00006 -0.00001 0.00005 2.50301 R9 2.57733 0.00008 0.00003 0.00001 0.00004 2.57737 R10 2.50225 0.00000 0.00002 -0.00003 -0.00001 2.50224 R11 2.55476 -0.00006 -0.00003 -0.00002 -0.00005 2.55471 R12 2.73969 0.00004 0.00002 0.00002 0.00005 2.73974 R13 2.54521 0.00001 0.00002 -0.00001 0.00001 2.54522 R14 2.53654 0.00000 -0.00006 0.00008 0.00002 2.53657 R15 2.19939 0.00001 -0.00001 0.00003 0.00002 2.19941 R16 2.04371 0.00002 0.00003 -0.00002 0.00001 2.04372 R17 2.04034 0.00001 0.00002 -0.00003 -0.00001 2.04033 R18 2.94787 0.00001 0.00001 0.00005 0.00005 2.94793 R19 2.05420 0.00001 0.00000 0.00000 0.00000 2.05420 R20 2.06375 0.00001 0.00003 -0.00006 -0.00002 2.06373 R21 2.96865 -0.00005 0.00004 -0.00026 -0.00022 2.96843 R22 2.80837 -0.00005 0.00000 -0.00009 -0.00009 2.80828 R23 2.64857 -0.00002 0.00004 -0.00009 -0.00005 2.64851 R24 2.64319 0.00003 -0.00004 0.00009 0.00005 2.64324 R25 2.62667 0.00001 -0.00001 0.00002 0.00002 2.62669 R26 2.04576 0.00001 0.00001 -0.00002 -0.00000 2.04576 R27 2.64258 -0.00003 -0.00007 0.00007 -0.00000 2.64258 R28 2.62397 0.00004 0.00004 0.00002 0.00006 2.62403 R29 2.05899 0.00001 0.00001 -0.00001 0.00000 2.05900 R30 2.59121 0.00002 0.00008 -0.00011 -0.00003 2.59118 R31 2.61191 -0.00004 -0.00000 -0.00008 -0.00008 2.61183 R32 2.04860 -0.00000 0.00000 0.00001 0.00001 2.04860 R33 2.66238 0.00002 0.00005 -0.00002 0.00003 2.66241 R34 2.04244 0.00001 0.00001 -0.00002 -0.00000 2.04244 R35 2.78844 -0.00002 -0.00004 0.00005 0.00000 2.78844 R36 2.65563 -0.00001 -0.00002 0.00002 -0.00000 2.65563 R37 2.65715 -0.00003 -0.00002 -0.00001 -0.00003 2.65712 R38 2.62451 0.00004 0.00000 0.00005 0.00005 2.62456 R39 2.04822 -0.00000 0.00003 -0.00006 -0.00003 2.04819 R40 2.65513 -0.00002 -0.00001 -0.00000 -0.00002 2.65512 R41 2.04837 -0.00000 0.00002 -0.00004 -0.00002 2.04835 R42 2.65677 -0.00000 -0.00002 0.00003 0.00002 2.65679 R43 2.70758 0.00001 0.00004 -0.00006 -0.00002 2.70756 R44 2.62249 0.00003 0.00002 0.00000 0.00002 2.62251 R45 2.04873 -0.00001 0.00001 -0.00004 -0.00003 2.04871 R46 2.04695 0.00001 0.00001 -0.00001 -0.00000 2.04695 A1 1.55059 -0.00001 -0.00001 0.00000 -0.00001 1.55058 A2 1.90978 -0.00003 -0.00004 -0.00001 -0.00005 1.90973 A3 1.78909 0.00007 0.00013 -0.00008 0.00004 1.78914 A4 1.78523 0.00012 0.00015 -0.00003 0.00012 1.78535 A5 1.91165 -0.00006 -0.00007 -0.00000 -0.00007 1.91158 A6 2.11310 0.00006 0.00007 0.00003 0.00010 2.11320 A7 2.25815 -0.00001 -0.00000 -0.00003 -0.00003 2.25812 A8 1.96366 -0.00002 -0.00004 0.00003 -0.00001 1.96364 A9 2.01119 -0.00012 -0.00017 0.00006 -0.00011 2.01107 A10 2.15043 0.00005 0.00008 -0.00005 0.00004 2.15046 A11 2.12154 0.00007 0.00009 -0.00001 0.00008 2.12162 A12 1.92760 -0.00001 -0.00004 0.00006 0.00002 1.92762 A13 2.21417 0.00003 -0.00001 0.00009 0.00009 2.21426 A14 2.14141 -0.00002 0.00004 -0.00015 -0.00011 2.14130 A15 1.96609 0.00001 -0.00003 0.00009 0.00007 1.96615 A16 1.87677 -0.00001 -0.00000 -0.00006 -0.00006 1.87671 A17 1.90432 0.00001 -0.00002 0.00007 0.00005 1.90436 A18 1.91801 0.00001 -0.00002 0.00010 0.00008 1.91809 A19 1.88414 -0.00001 0.00001 -0.00003 -0.00003 1.88411 A20 1.91433 -0.00000 0.00007 -0.00018 -0.00011 1.91422 A21 1.83075 0.00002 -0.00002 -0.00001 -0.00003 1.83072 A22 1.95395 0.00001 -0.00012 0.00035 0.00023 1.95417 A23 1.95533 -0.00007 0.00005 -0.00060 -0.00055 1.95477 A24 1.93575 -0.00003 0.00004 0.00009 0.00012 1.93587 A25 1.92362 0.00002 0.00007 -0.00006 0.00000 1.92363 A26 1.86575 0.00005 -0.00000 0.00022 0.00022 1.86597 A27 2.09728 -0.00003 -0.00013 0.00026 0.00013 2.09741 A28 2.12903 0.00006 0.00011 -0.00012 -0.00000 2.12903 A29 2.05581 -0.00003 0.00002 -0.00014 -0.00012 2.05569 A30 2.07342 0.00003 -0.00007 0.00017 0.00010 2.07352 A31 2.13537 -0.00002 0.00003 -0.00005 -0.00002 2.13535 A32 2.07326 -0.00001 0.00003 -0.00010 -0.00007 2.07319 A33 2.06220 -0.00000 0.00002 -0.00004 -0.00002 2.06218 A34 2.08771 0.00001 -0.00007 0.00016 0.00009 2.08780 A35 2.13234 -0.00001 0.00006 -0.00014 -0.00007 2.13227 A36 2.07489 0.00002 0.00005 0.00001 0.00006 2.07495 A37 2.06394 -0.00002 -0.00000 -0.00010 -0.00011 2.06384 A38 2.14333 0.00001 -0.00005 0.00009 0.00005 2.14338 A39 2.07215 -0.00003 -0.00011 0.00001 -0.00011 2.07205 A40 2.04404 -0.00000 0.00002 -0.00014 -0.00011 2.04393 A41 2.08352 -0.00002 -0.00008 0.00008 0.00000 2.08352 A42 2.15496 0.00002 0.00006 0.00006 0.00012 2.15508 A43 2.23735 -0.00012 -0.00008 -0.00023 -0.00031 2.23704 A44 2.03557 0.00007 0.00006 0.00007 0.00013 2.03570 A45 2.01026 0.00005 0.00002 0.00016 0.00018 2.01044 A46 1.96162 0.00003 0.00005 -0.00002 0.00002 1.96164 A47 2.19353 -0.00008 -0.00005 -0.00012 -0.00017 2.19336 A48 2.12696 0.00006 0.00001 0.00017 0.00017 2.12713 A49 1.95351 0.00002 -0.00001 0.00008 0.00007 1.95357 A50 2.09863 -0.00002 0.00001 -0.00008 -0.00007 2.09857 A51 2.23103 -0.00000 -0.00001 0.00001 -0.00000 2.23103 A52 1.99536 -0.00002 0.00002 -0.00009 -0.00007 1.99529 A53 2.10058 0.00000 -0.00001 0.00006 0.00004 2.10062 A54 2.18721 0.00002 -0.00000 0.00003 0.00003 2.18724 A55 2.12194 0.00000 0.00000 0.00001 0.00001 2.12195 A56 2.08336 -0.00000 -0.00000 -0.00002 -0.00002 2.08334 A57 2.07789 0.00000 -0.00000 0.00001 0.00001 2.07789 A58 2.10636 -0.00000 -0.00000 0.00000 -0.00000 2.10635 A59 2.10829 0.00000 -0.00002 0.00004 0.00002 2.10831 A60 2.06853 0.00000 0.00002 -0.00004 -0.00002 2.06851 A61 2.09063 0.00000 0.00002 -0.00004 -0.00002 2.09062 A62 2.09814 0.00000 0.00000 -0.00001 -0.00000 2.09814 A63 2.09441 -0.00000 -0.00003 0.00004 0.00002 2.09442 A64 2.09431 -0.00001 -0.00003 0.00005 0.00002 2.09433 A65 2.09391 0.00001 0.00002 -0.00003 -0.00001 2.09390 A66 2.09497 -0.00000 0.00001 -0.00002 -0.00001 2.09496 A67 2.09016 -0.00000 0.00002 -0.00004 -0.00002 2.09014 A68 2.09368 -0.00000 -0.00003 0.00005 0.00002 2.09370 A69 2.09934 0.00000 0.00001 -0.00001 -0.00000 2.09934 A70 2.10702 0.00000 -0.00001 0.00002 0.00001 2.10704 A71 2.08036 -0.00000 -0.00001 0.00002 0.00001 2.08037 A72 2.09580 -0.00000 0.00002 -0.00004 -0.00002 2.09578 A73 3.14213 -0.00002 -0.00020 0.00002 -0.00018 3.14196 A74 3.14049 0.00006 0.00036 0.00133 0.00170 3.14218 D1 -0.00612 -0.00004 -0.00039 -0.00044 -0.00083 -0.00695 D2 3.08614 -0.00001 -0.00026 0.00005 -0.00021 3.08594 D3 0.00081 0.00004 0.00044 0.00036 0.00080 0.00161 D4 3.13691 0.00001 0.00011 0.00018 0.00029 3.13720 D5 -2.91365 -0.00000 -0.00057 0.00068 0.00010 -2.91355 D6 -0.81303 -0.00002 -0.00061 0.00097 0.00036 -0.81267 D7 1.28278 0.00000 -0.00067 0.00108 0.00041 1.28319 D8 0.00300 -0.00007 -0.00050 -0.00059 -0.00109 0.00191 D9 3.13616 0.00000 0.00000 0.00007 0.00008 3.13624 D10 -0.00443 0.00004 0.00024 0.00033 0.00057 -0.00386 D11 3.13746 0.00002 0.00009 0.00033 0.00042 3.13787 D12 -0.00248 -0.00004 -0.00035 -0.00033 -0.00068 -0.00316 D13 -3.12086 -0.00003 -0.00030 -0.00010 -0.00040 -3.12126 D14 -0.00035 0.00007 0.00053 0.00058 0.00111 0.00076 D15 -3.13367 0.00000 0.00004 -0.00007 -0.00003 -3.13370 D16 0.00459 0.00000 0.00007 -0.00001 0.00006 0.00466 D17 -3.13728 0.00001 0.00021 -0.00000 0.00021 -3.13707 D18 3.12047 -0.00001 0.00001 -0.00026 -0.00025 3.12022 D19 -0.02141 0.00000 0.00015 -0.00025 -0.00011 -0.02151 D20 1.78983 -0.00001 0.00004 -0.00041 -0.00037 1.78946 D21 -0.32604 -0.00002 0.00008 -0.00056 -0.00047 -0.32651 D22 -2.40122 -0.00001 0.00002 -0.00035 -0.00033 -2.40155 D23 -1.32346 0.00001 0.00011 -0.00013 -0.00002 -1.32348 D24 2.84385 -0.00000 0.00015 -0.00028 -0.00012 2.84373 D25 0.76867 0.00001 0.00009 -0.00007 0.00002 0.76869 D26 0.00998 0.00003 0.00022 0.00040 0.00062 0.01060 D27 -3.08444 0.00000 0.00010 -0.00006 0.00004 -3.08440 D28 -0.00955 0.00000 0.00012 -0.00012 -0.00000 -0.00955 D29 3.14072 -0.00001 -0.00001 -0.00024 -0.00025 3.14048 D30 1.13011 0.00003 -0.00021 0.00020 -0.00001 1.13010 D31 -0.98255 0.00002 -0.00007 -0.00027 -0.00034 -0.98288 D32 -3.04525 -0.00004 -0.00013 -0.00055 -0.00068 -3.04593 D33 -3.06088 0.00003 -0.00024 0.00026 0.00001 -3.06086 D34 1.10965 0.00001 -0.00010 -0.00021 -0.00031 1.10934 D35 -0.95305 -0.00004 -0.00016 -0.00050 -0.00066 -0.95371 D36 -0.97364 0.00002 -0.00017 0.00008 -0.00009 -0.97373 D37 -3.08630 0.00001 -0.00003 -0.00039 -0.00042 -3.08671 D38 1.13418 -0.00005 -0.00009 -0.00067 -0.00076 1.13342 D39 -0.03806 -0.00001 -0.00008 0.00040 0.00032 -0.03774 D40 -3.12885 -0.00000 -0.00015 0.00036 0.00021 -3.12864 D41 2.00025 0.00001 -0.00016 0.00067 0.00051 2.00076 D42 -1.09054 0.00001 -0.00023 0.00063 0.00040 -1.09014 D43 -2.18544 0.00004 -0.00006 0.00078 0.00072 -2.18472 D44 1.00696 0.00004 -0.00013 0.00074 0.00061 1.00757 D45 0.12894 -0.00003 -0.00028 -0.00096 -0.00123 0.12771 D46 -3.01463 -0.00002 -0.00025 -0.00073 -0.00098 -3.01561 D47 -1.90247 -0.00001 -0.00032 -0.00054 -0.00086 -1.90333 D48 1.23714 -0.00001 -0.00030 -0.00031 -0.00061 1.23653 D49 2.27546 -0.00002 -0.00040 -0.00074 -0.00115 2.27432 D50 -0.86811 -0.00002 -0.00038 -0.00052 -0.00090 -0.86900 D51 -3.11177 -0.00001 0.00002 -0.00024 -0.00022 -3.11199 D52 -0.02203 0.00000 -0.00009 0.00016 0.00008 -0.02196 D53 -0.01889 -0.00001 0.00009 -0.00020 -0.00011 -0.01900 D54 3.07085 0.00000 -0.00002 0.00020 0.00019 3.07104 D55 0.04766 0.00001 -0.00030 0.00052 0.00022 0.04788 D56 -3.13337 0.00001 -0.00010 0.00058 0.00047 -3.13290 D57 -3.04428 0.00001 -0.00036 0.00047 0.00010 -3.04418 D58 0.05787 0.00001 -0.00017 0.00052 0.00036 0.05823 D59 -3.14039 -0.00001 -0.00016 0.00016 -0.00001 -3.14039 D60 -0.04541 -0.00000 0.00006 -0.00021 -0.00015 -0.04556 D61 0.05119 -0.00001 -0.00006 -0.00023 -0.00029 0.05090 D62 -3.13702 -0.00001 0.00016 -0.00060 -0.00044 -3.13746 D63 -3.11575 0.00001 0.00008 -0.00005 0.00004 -3.11571 D64 0.07307 0.00000 0.00003 0.00000 0.00003 0.07310 D65 0.07312 0.00001 -0.00014 0.00033 0.00019 0.07331 D66 -3.02124 0.00000 -0.00020 0.00038 0.00018 -3.02106 D67 -0.03444 0.00000 0.00007 -0.00003 0.00004 -0.03439 D68 3.05766 0.00000 0.00013 -0.00009 0.00005 3.05771 D69 3.07056 -0.00001 0.00029 -0.00035 -0.00007 3.07049 D70 -0.03074 -0.00001 0.00008 -0.00041 -0.00032 -0.03107 D71 0.06540 -0.00004 -0.00011 -0.00087 -0.00098 0.06442 D72 -3.12990 -0.00001 0.00003 -0.00034 -0.00031 -3.13020 D73 -3.07424 -0.00005 -0.00013 -0.00109 -0.00123 -3.07547 D74 0.01365 -0.00002 0.00001 -0.00057 -0.00055 0.01309 D75 0.00473 -0.00004 -0.00043 -0.00022 -0.00065 0.00408 D76 3.13715 -0.00002 -0.00029 -0.00010 -0.00039 3.13676 D77 -3.13086 -0.00000 -0.00007 -0.00002 -0.00009 -3.13094 D78 0.00156 0.00001 0.00007 0.00010 0.00017 0.00173 D79 -3.08621 0.00000 0.00016 -0.00027 -0.00011 -3.08631 D80 0.05537 0.00000 0.00016 -0.00034 -0.00018 0.05520 D81 0.06508 -0.00001 0.00001 -0.00039 -0.00038 0.06470 D82 -3.07653 -0.00001 0.00002 -0.00047 -0.00045 -3.07698 D83 -3.13938 -0.00000 -0.00000 -0.00006 -0.00006 -3.13944 D84 0.00688 -0.00000 0.00001 -0.00008 -0.00007 0.00682 D85 0.00223 0.00000 -0.00001 0.00001 0.00001 0.00224 D86 -3.13469 0.00000 0.00000 -0.00000 0.00000 -3.13469 D87 3.13953 0.00000 0.00000 0.00006 0.00006 3.13959 D88 -0.00087 0.00000 -0.00000 0.00006 0.00006 -0.00081 D89 -0.00207 0.00000 0.00001 -0.00002 -0.00001 -0.00208 D90 3.14071 -0.00000 0.00000 -0.00001 -0.00001 3.14070 D91 -0.00076 0.00000 0.00000 0.00001 0.00002 -0.00074 D92 -3.14082 -0.00000 0.00000 -0.00001 -0.00001 -3.14083 D93 3.13627 0.00000 -0.00001 0.00003 0.00002 3.13629 D94 -0.00380 -0.00000 -0.00001 0.00000 -0.00000 -0.00380 D95 -0.00090 -0.00000 -0.00000 -0.00003 -0.00004 -0.00094 D96 3.14115 -0.00000 -0.00001 -0.00005 -0.00006 3.14109 D97 3.13917 -0.00000 -0.00000 -0.00001 -0.00002 3.13915 D98 -0.00197 -0.00000 -0.00001 -0.00002 -0.00004 -0.00200 D99 0.00106 0.00000 0.00001 0.00003 0.00004 0.00109 D100 -3.14107 0.00000 -0.00001 0.00003 0.00003 -3.14105 D101 -3.14099 0.00000 0.00001 0.00004 0.00006 -3.14094 D102 0.00006 0.00000 0.00000 0.00005 0.00005 0.00011 D103 0.00045 -0.00000 -0.00001 -0.00001 -0.00001 0.00043 D104 3.14084 -0.00000 -0.00000 -0.00001 -0.00001 3.14082 D105 -3.14061 -0.00000 0.00000 -0.00001 -0.00001 -3.14061 D106 -0.00022 0.00000 0.00001 -0.00001 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000123 0.000002 NO RMS Force 0.000029 0.000001 NO Maximum Displacement 0.005440 0.000006 NO RMS Displacement 0.001593 0.000004 NO Predicted change in Energy=-5.595103D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.173924 5.334544 7.728848 2 9 0 -0.349166 7.451537 1.365310 3 9 0 2.903223 10.173760 4.808827 4 8 0 2.668690 5.922988 5.014277 5 1 0 1.720334 5.727569 4.970489 6 7 0 5.256331 6.047873 1.668828 7 7 0 4.961769 8.128671 2.529208 8 7 0 4.756418 7.179028 3.486390 9 7 0 1.852402 7.721298 8.754065 10 7 0 -0.048343 9.150492 16.000695 11 6 0 5.257498 7.397544 1.465576 12 6 0 4.933926 5.950923 2.949863 13 6 0 4.376235 7.546947 4.836217 14 6 0 2.857195 7.325803 5.113956 15 6 0 1.977236 8.112046 4.077142 16 6 0 1.169516 7.415945 3.167565 17 6 0 0.429787 8.139040 2.239131 18 6 0 0.424047 9.537260 2.218005 19 6 0 1.249940 10.224794 3.097407 20 6 0 2.011568 9.507228 3.983516 21 6 0 2.501250 7.840964 6.461672 22 6 0 2.168127 7.118389 7.591792 23 6 0 1.758201 5.493078 9.362856 24 6 0 1.629241 6.843163 9.744432 25 6 0 1.271273 7.317481 11.095069 26 6 0 1.096360 6.424767 12.166204 27 6 0 0.756916 6.891368 13.429527 28 6 0 0.586851 8.269788 13.641986 29 6 0 0.761416 9.171791 12.577796 30 6 0 1.100395 8.695010 11.319349 31 6 0 0.236069 8.755496 14.943483 32 1 0 5.488121 7.852813 0.512078 33 1 0 4.819032 5.042506 3.521979 34 1 0 1.136996 6.334464 3.131609 35 1 0 -0.264651 10.039950 1.539645 36 1 0 2.501068 8.917896 6.585901 37 1 0 1.618996 4.614529 9.976801 38 1 0 1.227327 5.357959 12.026542 39 1 0 0.624572 6.196048 14.250464 40 1 0 0.630544 10.235313 12.742501 41 1 0 1.235474 9.385242 10.495546 42 1 0 4.628591 8.595383 4.973148 43 1 0 4.940301 6.937310 5.545303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165350 0.000000 3 F 5.698808 5.463180 0.000000 4 O 2.821339 4.975828 4.262191 0.000000 5 H 2.822899 4.500245 4.603691 0.969270 0.000000 6 N 6.836220 5.786535 5.693826 4.231253 4.848384 7 N 6.528053 5.478978 3.690076 4.037179 4.715087 8 N 5.298098 5.535361 3.761860 2.875879 3.677919 9 N 2.617450 7.714491 4.762740 4.229216 4.278767 10 N 9.376747 14.736738 11.619670 11.768621 11.683752 11 C 7.279627 5.607820 4.942400 4.633521 5.252120 12 C 5.553038 5.716092 5.041017 3.064943 3.802629 13 C 4.255844 5.863933 3.011753 2.363188 3.222107 14 C 3.357027 4.934461 2.864626 1.418929 1.966568 15 C 4.592185 3.633517 2.375601 2.479577 2.559257 16 C 5.113352 2.357071 3.647605 2.808342 2.530721 17 C 6.406575 1.357568 4.106253 4.198215 3.865362 18 C 7.148027 2.382265 3.641951 5.091220 4.875477 19 C 6.798422 3.639815 2.380108 4.918615 4.894358 20 C 5.609381 4.080923 1.385804 3.786958 3.917238 21 C 2.827546 5.852301 2.887112 2.408655 2.701832 22 C 1.789111 6.724345 4.197684 2.884983 3.001021 23 C 1.693500 8.499253 6.630161 4.463626 4.398786 24 C 2.575886 8.630984 6.089015 4.929659 4.903405 25 C 4.009771 9.864684 7.094958 6.393232 6.343497 26 C 4.694663 10.945461 8.452852 7.339896 7.256291 27 C 6.076953 12.127759 9.470860 8.683840 8.592900 28 C 6.789673 12.339466 9.328204 9.180354 9.107279 29 C 6.342865 11.397916 8.120847 8.449807 8.405552 30 C 5.033577 10.135598 6.915475 7.063823 7.035486 31 C 8.216395 13.653189 10.575274 10.608010 10.527677 32 H 8.331107 5.912947 5.525445 5.651833 6.212110 33 H 4.977915 6.096304 5.626373 2.761553 3.488470 34 H 4.817640 2.564438 4.546736 2.461673 2.022395 35 H 8.148235 2.595654 4.554216 6.134079 5.857259 36 H 3.775415 6.126060 2.212897 3.386380 3.660230 37 H 2.424801 9.277934 7.698198 5.238375 5.129551 38 H 4.400769 10.978627 8.837193 7.181131 7.082906 39 H 6.758266 12.982743 10.495664 9.463622 9.356180 40 H 7.178877 11.753710 8.253002 9.081609 9.050501 41 H 4.994343 9.466335 5.978455 6.639700 6.643788 42 H 4.924667 6.253235 2.344178 3.314303 4.084401 43 H 3.871636 6.761304 3.894444 2.543827 3.487417 6 7 8 9 10 6 N 0.000000 7 N 2.270846 0.000000 8 N 2.198399 1.363888 0.000000 9 N 8.036645 6.970148 6.039517 0.000000 10 N 15.593852 14.409244 13.549178 7.626865 0.000000 11 C 1.364890 1.324128 2.093448 8.051185 15.572234 12 C 1.324536 2.218178 1.351892 6.805790 14.331241 13 C 3.613052 2.450213 1.449806 4.663653 12.115849 14 C 4.388378 3.428520 2.505506 3.796896 11.414584 15 C 4.562154 3.362115 2.990546 4.694878 12.138883 16 C 4.562881 3.911094 3.608828 5.636361 13.006962 17 C 5.290912 4.541268 4.604021 6.681521 13.806966 18 C 5.985682 4.761501 5.093084 6.932388 13.796206 19 C 5.961433 4.300495 4.660836 6.215162 13.012860 20 C 5.277632 3.566387 3.633435 5.096373 12.197667 21 C 5.811798 4.647709 3.791601 2.385454 9.960334 22 C 6.764946 5.869826 4.853581 1.346872 8.930389 23 C 8.470111 7.994245 6.809154 2.311810 7.791096 24 C 8.888399 8.050946 7.003936 1.342293 6.875965 25 C 10.312449 9.362252 8.370029 2.445624 5.400601 26 C 11.297890 10.522185 9.450085 3.727638 4.841822 27 C 12.620232 11.748560 10.721228 4.873276 3.516104 28 C 13.042141 11.943771 11.032279 5.078802 2.596655 29 C 12.205273 10.940986 10.128415 4.232623 3.517443 30 C 10.835668 9.617564 8.776101 2.845050 4.841700 31 C 14.448207 13.298096 12.417076 6.480045 1.163877 32 H 2.156295 2.102845 3.136226 9.009223 16.499505 33 H 2.153174 3.245055 2.137736 6.584190 14.010184 34 H 4.380728 4.267429 3.733547 5.834991 13.226806 35 H 6.814295 5.652229 6.098019 7.868032 14.489993 36 H 6.325038 4.809853 4.209184 2.559990 9.756636 37 H 9.181889 8.887630 7.651503 3.346876 7.722841 38 H 11.135128 10.574604 9.418331 4.084752 5.639551 39 H 13.407935 12.646508 11.571676 5.834754 3.499266 40 H 12.710578 11.291980 10.584862 4.870403 3.500508 41 H 10.257498 8.884075 8.148171 2.486375 5.657735 42 H 4.219289 2.510313 2.057390 4.771434 11.991191 43 H 3.989741 3.242936 2.081193 4.521716 11.794065 11 12 13 14 15 11 C 0.000000 12 C 2.097742 0.000000 13 C 3.487144 2.533110 0.000000 14 C 4.367755 3.299455 1.559976 0.000000 15 C 4.253341 3.831870 2.578901 1.570825 0.000000 16 C 4.428171 4.045302 3.617265 2.577756 1.401534 17 C 4.945199 5.057694 4.761290 3.849453 2.402834 18 C 5.339175 5.808308 5.141612 4.381471 2.810698 19 C 5.168824 5.644422 4.468562 3.879935 2.439784 20 C 4.618101 4.717618 3.187702 2.598383 1.398742 21 C 5.723155 4.671506 2.498823 1.486077 2.456433 22 C 6.866780 5.528121 3.557048 2.580214 3.657398 23 C 8.845288 7.170867 5.618091 4.756030 5.903029 24 C 9.055995 7.608101 5.668497 4.814781 5.818019 25 C 10.422261 9.034759 6.990469 6.187804 7.097959 26 C 11.522362 9.994618 8.108365 7.324385 8.309981 27 C 12.792481 11.320565 9.347418 8.587702 9.510328 28 C 13.070605 11.772667 9.613714 8.875408 9.666659 29 C 12.117927 10.976380 8.697073 7.969245 8.652306 30 C 10.773197 9.605950 7.353922 6.593025 7.318351 31 C 14.446894 13.182655 10.989011 10.272970 11.023750 32 H 1.081488 3.141197 4.475269 5.326988 5.010309 33 H 3.157095 1.079694 2.862782 3.405385 4.219727 34 H 4.569939 3.820577 3.855965 2.805626 2.181703 35 H 6.122249 6.762697 6.214521 5.467012 3.896378 36 H 6.010583 5.286066 2.908116 2.197318 2.686572 37 H 9.665652 7.883690 6.528939 5.703631 6.867820 38 H 11.486348 9.822249 8.149114 7.369716 8.446320 39 H 13.651409 12.096867 10.223891 9.472947 10.440174 40 H 12.515218 11.522623 9.152422 8.462737 9.022765 41 H 10.083054 9.078018 6.728425 5.986048 6.585374 42 H 3.759443 3.343663 1.087038 2.183920 2.840093 43 H 4.117840 2.776564 1.092077 2.162480 3.509311 16 17 18 19 20 16 C 0.000000 17 C 1.389984 0.000000 18 C 2.440771 1.398391 0.000000 19 C 2.810876 2.399929 1.388578 0.000000 20 C 2.397560 2.723389 2.374480 1.371193 0.000000 21 C 3.578449 4.712713 5.020051 4.308910 3.026133 22 C 4.545278 5.719662 6.145758 5.540065 4.330210 23 C 6.513494 7.714484 8.317709 7.867867 6.716762 24 C 6.617749 7.710223 8.084415 7.467412 6.358582 25 C 7.928769 8.933684 9.189531 8.509731 7.477781 26 C 9.053359 10.096031 10.445396 9.833966 8.791789 27 C 10.283642 11.264487 11.524313 10.867728 9.881497 28 C 10.525305 11.404687 11.495231 10.744761 9.841093 29 C 9.581336 10.395410 10.371724 9.551191 8.691205 30 C 8.251811 9.121907 9.165223 8.364386 7.436691 31 C 11.888564 12.720775 12.750854 11.979829 11.128268 32 H 5.088498 5.352698 5.602891 5.502036 5.184052 33 H 4.367813 5.522653 6.420207 6.306727 5.294206 34 H 1.082567 2.133813 3.406005 3.892119 3.399566 35 H 3.404756 2.141257 1.089575 2.180545 3.381934 36 H 3.964077 4.877626 4.876079 3.929745 2.712808 37 H 7.376698 8.585333 9.266073 8.884670 7.746747 38 H 9.095061 10.206072 10.692017 10.169368 9.084147 39 H 11.163144 12.169030 12.489355 11.874872 10.876484 40 H 9.995935 10.712397 10.549642 9.664968 8.897030 41 H 7.588266 8.388715 8.318606 7.445638 6.559248 42 H 4.076323 5.031208 5.114308 4.193885 2.942727 43 H 4.483476 5.720111 6.182816 5.515299 4.197754 21 22 23 24 25 21 C 0.000000 22 C 1.382120 0.000000 23 C 3.805465 2.438513 0.000000 24 C 3.540130 2.236070 1.408885 0.000000 25 C 4.822369 3.621731 2.562441 1.475581 0.000000 26 C 6.043262 4.749215 3.027348 2.514756 1.405298 27 C 7.245373 6.010175 4.415381 3.787242 2.428133 28 C 7.443502 6.358538 5.233844 4.279342 2.803945 29 C 6.496545 5.572750 4.986215 3.768764 2.428354 30 C 5.127262 4.185747 3.809585 2.487847 1.406090 31 C 8.826581 7.775624 6.641057 5.712099 4.236723 32 H 6.657267 7.853922 9.890245 10.057172 11.404739 33 H 4.673894 5.282042 6.609657 7.220530 8.666822 34 H 3.901288 4.644458 6.318407 6.650601 8.025026 35 H 6.059051 7.147196 9.271926 9.006931 10.053707 36 H 1.084073 2.088275 4.471321 3.878262 4.940275 37 H 4.852256 3.501304 1.080812 2.240738 2.945740 38 H 6.225429 4.863253 2.719431 2.752343 2.170092 39 H 8.178811 6.897188 5.066359 4.661807 3.410624 40 H 6.977196 6.213629 5.931475 4.636000 3.411497 41 H 4.501013 3.800033 4.087195 2.679812 2.153217 42 H 2.703781 3.884931 6.093683 5.901824 7.098065 43 H 2.757770 3.450486 5.175450 5.348333 6.663797 26 27 28 29 30 26 C 0.000000 27 C 1.388856 0.000000 28 C 2.416947 1.405027 0.000000 29 C 2.797809 2.434296 1.405910 0.000000 30 C 2.423052 2.797133 2.416440 1.387773 0.000000 31 C 3.726348 2.457299 1.432778 2.458814 3.726266 32 H 12.535771 13.790184 14.021084 13.025475 11.694381 33 H 9.512706 10.866397 11.434214 10.748166 9.379128 34 H 9.035138 10.319966 10.701222 9.870254 8.521303 35 H 11.306886 12.342061 12.260717 11.119680 9.965683 36 H 6.271258 7.347387 7.339796 6.244490 4.941366 37 H 2.888529 4.224748 5.278240 5.316884 4.326859 38 H 1.083853 2.130962 3.390961 3.881529 3.413524 39 H 2.149194 1.083939 2.161496 3.416372 3.881064 40 H 3.881927 3.416130 2.162007 1.084128 2.149105 41 H 3.402185 3.880292 3.400741 2.146173 1.083198 42 H 8.302306 9.455362 9.570289 8.550904 7.261705 43 H 7.672999 8.925458 9.288934 8.480091 7.153600 31 32 33 34 35 31 C 0.000000 32 H 15.383898 0.000000 33 H 12.854595 4.171932 0.000000 34 H 12.091047 5.300907 3.921599 0.000000 35 H 13.474547 6.239700 7.399185 4.269613 0.000000 36 H 8.660587 6.851877 5.457035 4.524040 5.862841 37 H 6.612716 10.725558 7.217211 7.074401 10.206318 38 H 4.586327 12.528430 9.237286 8.948829 11.581107 39 H 2.679923 14.667728 11.576898 11.131517 13.309066 40 H 2.681378 13.373691 11.380980 10.384717 11.240263 41 H 4.602123 10.959150 8.962806 7.971480 9.104240 42 H 10.896213 4.603406 3.842539 4.549094 6.149760 43 H 10.665898 5.145057 2.774677 4.544719 7.263829 36 37 38 39 40 36 H 0.000000 37 H 5.549344 0.000000 38 H 6.625416 2.215294 0.000000 39 H 8.347169 4.664148 2.451844 0.000000 40 H 6.567965 6.341872 4.965615 4.311572 0.000000 41 H 4.135875 4.814134 4.308483 4.964229 2.477371 42 H 2.689115 7.066924 8.473481 10.385450 8.890253 43 H 3.309898 6.005377 7.634591 9.744476 9.013905 41 42 43 41 H 0.000000 42 H 6.529472 0.000000 43 H 6.650039 1.781498 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): 0.3099923 0.0578070 0.0546135 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7016878499 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41437.chk" B after Tr= -0.000958 0.000176 -0.000162 Rot= 1.000000 -0.000001 -0.000012 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. Inv3: Mode=1 IEnd= 37871427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3039. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2929 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3039. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 3031 2944. Error on total polarization charges = 0.01040 SCF Done: E(RB3LYP) = -1754.75204956 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003443 0.000002382 0.000042213 2 9 0.000003750 -0.000000036 -0.000015805 3 9 -0.000003539 0.000000780 0.000000331 4 8 0.000021027 0.000016255 -0.000037297 5 1 -0.000024515 0.000006533 -0.000029274 6 7 0.000018039 0.000042073 -0.000005964 7 7 0.000011972 -0.000059594 -0.000024938 8 7 0.000002199 -0.000016802 0.000035452 9 7 0.000007025 0.000006709 0.000016101 10 7 -0.000024304 -0.000006832 -0.000014513 11 6 -0.000005655 0.000044565 -0.000081927 12 6 -0.000029452 0.000003612 0.000059015 13 6 -0.000019040 -0.000020137 0.000011807 14 6 -0.000025894 0.000021190 0.000007638 15 6 0.000030678 -0.000040553 0.000024580 16 6 0.000011547 0.000003854 0.000009935 17 6 -0.000019235 0.000038067 0.000013410 18 6 0.000000902 -0.000051407 -0.000000381 19 6 -0.000005515 0.000044985 -0.000002453 20 6 0.000022490 -0.000010953 -0.000000643 21 6 -0.000003045 0.000005593 -0.000009658 22 6 -0.000008524 -0.000018242 0.000007781 23 6 0.000009297 -0.000007735 -0.000031191 24 6 -0.000013106 0.000020711 0.000021714 25 6 0.000003630 0.000009841 -0.000010096 26 6 0.000005283 0.000006540 -0.000019556 27 6 -0.000005187 0.000021660 0.000001338 28 6 -0.000018969 -0.000013714 -0.000014400 29 6 -0.000005124 -0.000005187 0.000014310 30 6 0.000010693 -0.000026550 -0.000013865 31 6 0.000050166 0.000014665 0.000036138 32 1 0.000005850 0.000001168 -0.000013436 33 1 -0.000005184 -0.000006477 0.000009511 34 1 -0.000006335 -0.000012183 0.000003993 35 1 -0.000006093 0.000004002 -0.000005503 36 1 0.000003098 0.000003612 0.000009191 37 1 -0.000003743 -0.000008988 0.000001976 38 1 0.000000149 -0.000010088 -0.000004322 39 1 -0.000001435 -0.000001756 0.000003565 40 1 0.000000449 0.000000867 0.000003668 41 1 0.000002709 0.000003303 -0.000005308 42 1 0.000001835 0.000003899 -0.000000060 43 1 0.000007665 -0.000009634 0.000006920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081927 RMS 0.000020100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078735 RMS 0.000017178 Search for a local minimum. Step number 10 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 DE= -4.25D-07 DEPred=-5.60D-07 R= 7.59D-01 Trust test= 7.59D-01 RLast= 4.92D-03 DXMaxT set to 1.34D-01 ITU= 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00235 0.00776 0.00905 0.01076 0.01087 Eigenvalues --- 0.01159 0.01452 0.01495 0.01588 0.01669 Eigenvalues --- 0.01732 0.01758 0.01779 0.01941 0.01978 Eigenvalues --- 0.02017 0.02020 0.02042 0.02085 0.02089 Eigenvalues --- 0.02093 0.02129 0.02129 0.02147 0.02162 Eigenvalues --- 0.02166 0.02187 0.02241 0.02277 0.02288 Eigenvalues --- 0.02397 0.02411 0.02445 0.02464 0.03452 Eigenvalues --- 0.04417 0.05422 0.05681 0.06694 0.07382 Eigenvalues --- 0.07809 0.08260 0.09400 0.12147 0.12963 Eigenvalues --- 0.15756 0.15857 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16006 0.16009 0.16068 Eigenvalues --- 0.16259 0.17740 0.20239 0.21773 0.22029 Eigenvalues --- 0.22339 0.22819 0.23071 0.23570 0.23671 Eigenvalues --- 0.23877 0.24030 0.24469 0.24784 0.24917 Eigenvalues --- 0.24999 0.25007 0.25101 0.25423 0.25776 Eigenvalues --- 0.26094 0.27019 0.29685 0.32338 0.33103 Eigenvalues --- 0.34271 0.34418 0.34996 0.35095 0.35267 Eigenvalues --- 0.35374 0.35386 0.35400 0.35543 0.35635 Eigenvalues --- 0.35862 0.35892 0.36068 0.36655 0.37509 Eigenvalues --- 0.38726 0.39823 0.40614 0.41162 0.41886 Eigenvalues --- 0.42435 0.43064 0.43675 0.44723 0.44914 Eigenvalues --- 0.45448 0.45850 0.46063 0.46165 0.47405 Eigenvalues --- 0.48179 0.49274 0.50317 0.50482 0.51364 Eigenvalues --- 0.52397 0.52966 0.53173 0.54596 0.54948 Eigenvalues --- 0.58771 0.64071 1.25545 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-3.04769779D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09736 0.08268 -0.14597 -0.02971 0.00059 RFO-DIIS coefs: -0.00173 -0.00323 Iteration 1 RMS(Cart)= 0.00041019 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38093 0.00000 0.00005 -0.00008 -0.00002 3.38091 R2 3.20025 -0.00002 0.00001 -0.00013 -0.00011 3.20014 R3 2.56543 0.00001 -0.00003 0.00006 0.00003 2.56546 R4 2.61879 -0.00000 -0.00004 0.00008 0.00004 2.61883 R5 1.83166 0.00002 -0.00004 0.00003 -0.00001 1.83165 R6 2.68139 -0.00002 0.00014 -0.00013 0.00001 2.68140 R7 2.57927 -0.00000 0.00003 -0.00001 0.00002 2.57929 R8 2.50301 0.00007 -0.00005 0.00013 0.00008 2.50309 R9 2.57737 0.00004 -0.00002 0.00007 0.00006 2.57743 R10 2.50224 0.00000 -0.00002 0.00001 -0.00001 2.50224 R11 2.55471 -0.00003 0.00002 -0.00008 -0.00006 2.55465 R12 2.73974 0.00002 -0.00002 0.00006 0.00004 2.73978 R13 2.54522 0.00001 -0.00002 0.00005 0.00003 2.54525 R14 2.53657 -0.00001 0.00004 -0.00006 -0.00002 2.53655 R15 2.19941 -0.00001 0.00001 -0.00001 0.00000 2.19941 R16 2.04372 0.00001 -0.00002 0.00004 0.00002 2.04374 R17 2.04033 0.00001 -0.00002 0.00003 0.00001 2.04034 R18 2.94793 -0.00001 -0.00000 0.00002 0.00002 2.94795 R19 2.05420 0.00000 -0.00000 0.00001 0.00000 2.05421 R20 2.06373 0.00001 -0.00003 0.00004 0.00001 2.06374 R21 2.96843 -0.00005 -0.00005 -0.00018 -0.00024 2.96819 R22 2.80828 0.00003 0.00001 0.00004 0.00004 2.80832 R23 2.64851 -0.00000 -0.00003 0.00001 -0.00003 2.64849 R24 2.64324 0.00001 0.00005 0.00000 0.00005 2.64329 R25 2.62669 0.00001 0.00001 0.00001 0.00001 2.62670 R26 2.04576 0.00001 -0.00001 0.00003 0.00003 2.04578 R27 2.64258 -0.00003 0.00006 -0.00012 -0.00005 2.64252 R28 2.62403 0.00002 -0.00004 0.00012 0.00007 2.62411 R29 2.05900 0.00001 -0.00001 0.00003 0.00002 2.05902 R30 2.59118 0.00003 -0.00008 0.00010 0.00003 2.59121 R31 2.61183 0.00003 -0.00001 0.00001 -0.00000 2.61183 R32 2.04860 0.00000 -0.00000 0.00001 0.00001 2.04861 R33 2.66241 0.00001 -0.00004 0.00009 0.00005 2.66246 R34 2.04244 0.00001 -0.00001 0.00003 0.00001 2.04245 R35 2.78844 -0.00003 0.00003 -0.00008 -0.00004 2.78840 R36 2.65563 -0.00001 0.00001 -0.00003 -0.00002 2.65561 R37 2.65712 -0.00002 0.00002 -0.00005 -0.00004 2.65709 R38 2.62456 0.00002 -0.00000 0.00004 0.00004 2.62460 R39 2.04819 0.00001 -0.00002 0.00003 0.00000 2.04819 R40 2.65512 -0.00001 0.00001 -0.00003 -0.00002 2.65509 R41 2.04835 0.00000 -0.00001 0.00001 -0.00000 2.04834 R42 2.65679 -0.00001 0.00001 -0.00001 -0.00000 2.65678 R43 2.70756 0.00002 -0.00003 0.00005 0.00002 2.70758 R44 2.62251 0.00002 -0.00002 0.00005 0.00003 2.62254 R45 2.04871 0.00000 -0.00001 0.00000 -0.00001 2.04870 R46 2.04695 0.00001 -0.00001 0.00002 0.00001 2.04696 A1 1.55058 0.00001 -0.00000 0.00002 0.00002 1.55060 A2 1.90973 -0.00002 0.00002 -0.00010 -0.00008 1.90965 A3 1.78914 0.00004 -0.00008 0.00020 0.00011 1.78925 A4 1.78535 0.00006 -0.00009 0.00026 0.00017 1.78552 A5 1.91158 -0.00003 0.00004 -0.00011 -0.00008 1.91150 A6 2.11320 0.00003 -0.00004 0.00015 0.00011 2.11331 A7 2.25812 -0.00001 0.00001 -0.00004 -0.00004 2.25808 A8 1.96364 0.00000 0.00002 -0.00001 0.00002 1.96366 A9 2.01107 -0.00007 0.00011 -0.00029 -0.00019 2.01089 A10 2.15046 0.00003 -0.00005 0.00012 0.00007 2.15053 A11 2.12162 0.00004 -0.00006 0.00017 0.00012 2.12174 A12 1.92762 -0.00001 0.00003 -0.00005 -0.00002 1.92761 A13 2.21426 0.00001 0.00001 0.00006 0.00007 2.21433 A14 2.14130 0.00000 -0.00004 -0.00001 -0.00005 2.14125 A15 1.96615 -0.00001 0.00001 -0.00001 0.00000 1.96615 A16 1.87671 0.00000 0.00001 -0.00004 -0.00003 1.87668 A17 1.90436 0.00000 0.00002 -0.00001 0.00001 1.90437 A18 1.91809 -0.00000 0.00002 0.00001 0.00003 1.91813 A19 1.88411 0.00000 -0.00001 0.00003 0.00002 1.88413 A20 1.91422 -0.00000 -0.00005 0.00002 -0.00003 1.91419 A21 1.83072 -0.00000 -0.00001 -0.00007 -0.00008 1.83064 A22 1.95417 -0.00004 0.00009 -0.00028 -0.00019 1.95398 A23 1.95477 0.00004 -0.00011 0.00016 0.00005 1.95483 A24 1.93587 0.00002 0.00002 0.00008 0.00009 1.93597 A25 1.92363 -0.00002 -0.00003 0.00002 -0.00001 1.92362 A26 1.86597 0.00001 0.00004 0.00009 0.00013 1.86609 A27 2.09741 -0.00003 0.00009 -0.00012 -0.00003 2.09738 A28 2.12903 0.00003 -0.00007 0.00018 0.00011 2.12913 A29 2.05569 0.00000 -0.00002 -0.00004 -0.00007 2.05562 A30 2.07352 0.00000 0.00006 -0.00003 0.00004 2.07356 A31 2.13535 -0.00000 -0.00002 0.00003 0.00000 2.13535 A32 2.07319 -0.00000 -0.00003 0.00000 -0.00003 2.07316 A33 2.06218 0.00000 -0.00002 0.00002 -0.00000 2.06218 A34 2.08780 -0.00001 0.00006 -0.00003 0.00003 2.08783 A35 2.13227 0.00000 -0.00005 0.00003 -0.00002 2.13225 A36 2.07495 0.00001 -0.00005 0.00013 0.00008 2.07503 A37 2.06384 -0.00001 0.00001 -0.00009 -0.00009 2.06375 A38 2.14338 -0.00000 0.00004 -0.00004 0.00000 2.14338 A39 2.07205 -0.00002 0.00011 -0.00024 -0.00014 2.07191 A40 2.04393 0.00000 -0.00000 -0.00005 -0.00005 2.04388 A41 2.08352 -0.00000 0.00005 -0.00010 -0.00005 2.08347 A42 2.15508 -0.00000 -0.00005 0.00016 0.00010 2.15519 A43 2.23704 0.00008 0.00002 0.00009 0.00011 2.23715 A44 2.03570 -0.00003 -0.00002 -0.00002 -0.00004 2.03566 A45 2.01044 -0.00005 0.00000 -0.00007 -0.00007 2.01037 A46 1.96164 -0.00001 -0.00002 0.00000 -0.00002 1.96162 A47 2.19336 0.00005 0.00001 0.00005 0.00006 2.19342 A48 2.12713 -0.00004 0.00001 -0.00005 -0.00004 2.12709 A49 1.95357 0.00000 0.00001 0.00001 0.00003 1.95360 A50 2.09857 -0.00000 -0.00001 -0.00002 -0.00003 2.09854 A51 2.23103 0.00000 -0.00000 0.00001 0.00000 2.23103 A52 1.99529 -0.00000 -0.00001 -0.00003 -0.00004 1.99525 A53 2.10062 -0.00001 0.00001 -0.00001 0.00000 2.10063 A54 2.18724 0.00001 0.00000 0.00004 0.00004 2.18728 A55 2.12195 -0.00000 -0.00000 0.00000 0.00000 2.12195 A56 2.08334 -0.00000 0.00000 -0.00001 -0.00001 2.08333 A57 2.07789 0.00000 -0.00000 0.00001 0.00001 2.07790 A58 2.10635 -0.00000 0.00000 -0.00001 -0.00001 2.10634 A59 2.10831 -0.00000 0.00001 -0.00001 0.00001 2.10832 A60 2.06851 0.00000 -0.00002 0.00002 0.00000 2.06852 A61 2.09062 0.00001 -0.00002 0.00002 0.00001 2.09063 A62 2.09814 -0.00000 -0.00000 0.00000 -0.00000 2.09814 A63 2.09442 -0.00000 0.00002 -0.00003 -0.00001 2.09442 A64 2.09433 -0.00001 0.00002 -0.00003 -0.00001 2.09432 A65 2.09390 0.00001 -0.00001 0.00002 0.00001 2.09391 A66 2.09496 0.00000 -0.00001 0.00001 0.00000 2.09496 A67 2.09014 0.00000 -0.00002 0.00001 -0.00000 2.09014 A68 2.09370 -0.00000 0.00002 -0.00003 -0.00001 2.09369 A69 2.09934 0.00000 -0.00001 0.00001 0.00001 2.09935 A70 2.10704 -0.00000 0.00001 -0.00001 0.00000 2.10704 A71 2.08037 -0.00000 0.00001 -0.00000 0.00000 2.08038 A72 2.09578 0.00000 -0.00001 0.00001 -0.00000 2.09577 A73 3.14196 -0.00000 -0.00008 0.00006 -0.00002 3.14194 A74 3.14218 -0.00005 -0.00007 -0.00156 -0.00162 3.14056 D1 -0.00695 0.00001 0.00015 0.00002 0.00017 -0.00678 D2 3.08594 -0.00000 0.00013 0.00002 0.00015 3.08609 D3 0.00161 -0.00000 -0.00019 0.00009 -0.00011 0.00150 D4 3.13720 -0.00000 -0.00004 -0.00004 -0.00008 3.13711 D5 -2.91355 0.00002 0.00048 0.00053 0.00102 -2.91254 D6 -0.81267 0.00001 0.00055 0.00043 0.00098 -0.81169 D7 1.28319 0.00002 0.00058 0.00047 0.00105 1.28424 D8 0.00191 0.00001 0.00020 -0.00019 0.00001 0.00192 D9 3.13624 -0.00000 0.00001 -0.00001 -0.00000 3.13623 D10 -0.00386 -0.00001 -0.00009 0.00000 -0.00009 -0.00395 D11 3.13787 -0.00000 -0.00001 0.00003 0.00002 3.13789 D12 -0.00316 0.00000 0.00015 -0.00028 -0.00013 -0.00329 D13 -3.12126 0.00000 0.00015 -0.00010 0.00005 -3.12121 D14 0.00076 -0.00001 -0.00022 0.00029 0.00007 0.00083 D15 -3.13370 0.00000 -0.00003 0.00012 0.00009 -3.13361 D16 0.00466 0.00000 -0.00003 0.00018 0.00014 0.00480 D17 -3.13707 -0.00000 -0.00011 0.00015 0.00004 -3.13703 D18 3.12022 0.00000 -0.00004 -0.00001 -0.00005 3.12017 D19 -0.02151 -0.00000 -0.00012 -0.00003 -0.00015 -0.02166 D20 1.78946 -0.00001 -0.00007 -0.00024 -0.00031 1.78916 D21 -0.32651 -0.00000 -0.00011 -0.00021 -0.00033 -0.32684 D22 -2.40155 -0.00000 -0.00007 -0.00021 -0.00028 -2.40183 D23 -1.32348 -0.00000 -0.00006 -0.00003 -0.00009 -1.32357 D24 2.84373 0.00000 -0.00011 -0.00000 -0.00011 2.84362 D25 0.76869 0.00000 -0.00006 -0.00000 -0.00006 0.76863 D26 0.01060 -0.00001 -0.00007 -0.00012 -0.00019 0.01041 D27 -3.08440 -0.00000 -0.00004 -0.00013 -0.00018 -3.08458 D28 -0.00955 0.00000 -0.00008 0.00019 0.00011 -0.00944 D29 3.14048 0.00000 -0.00002 0.00012 0.00010 3.14057 D30 1.13010 -0.00003 0.00016 -0.00013 0.00002 1.13012 D31 -0.98288 0.00002 0.00005 0.00020 0.00025 -0.98263 D32 -3.04593 0.00001 0.00001 0.00003 0.00004 -3.04590 D33 -3.06086 -0.00003 0.00020 -0.00018 0.00001 -3.06085 D34 1.10934 0.00002 0.00009 0.00015 0.00024 1.10958 D35 -0.95371 0.00001 0.00005 -0.00002 0.00003 -0.95368 D36 -0.97373 -0.00003 0.00014 -0.00013 0.00000 -0.97373 D37 -3.08671 0.00002 0.00003 0.00020 0.00023 -3.08648 D38 1.13342 0.00001 -0.00001 0.00003 0.00002 1.13344 D39 -0.03774 0.00002 -0.00008 0.00042 0.00034 -0.03740 D40 -3.12864 0.00002 -0.00005 0.00019 0.00014 -3.12850 D41 2.00076 0.00000 -0.00002 0.00020 0.00018 2.00093 D42 -1.09014 0.00000 0.00001 -0.00003 -0.00002 -1.09016 D43 -2.18472 -0.00001 -0.00002 0.00033 0.00030 -2.18442 D44 1.00757 -0.00001 0.00001 0.00010 0.00010 1.00767 D45 0.12771 0.00002 0.00007 0.00009 0.00016 0.12787 D46 -3.01561 0.00001 0.00006 -0.00006 0.00000 -3.01561 D47 -1.90333 0.00001 0.00016 0.00007 0.00024 -1.90310 D48 1.23653 0.00000 0.00016 -0.00008 0.00007 1.23661 D49 2.27432 -0.00000 0.00014 -0.00009 0.00005 2.27436 D50 -0.86900 -0.00001 0.00013 -0.00025 -0.00011 -0.86912 D51 -3.11199 -0.00000 -0.00004 -0.00014 -0.00018 -3.11216 D52 -0.02196 -0.00000 0.00004 -0.00006 -0.00003 -0.02198 D53 -0.01900 -0.00000 -0.00007 0.00009 0.00002 -0.01898 D54 3.07104 0.00000 0.00001 0.00016 0.00017 3.07121 D55 0.04788 -0.00000 0.00023 -0.00021 0.00002 0.04790 D56 -3.13290 0.00000 0.00010 0.00020 0.00031 -3.13259 D57 -3.04418 -0.00000 0.00026 -0.00043 -0.00018 -3.04435 D58 0.05823 0.00000 0.00013 -0.00002 0.00011 0.05834 D59 -3.14039 -0.00001 0.00010 -0.00034 -0.00023 -3.14063 D60 -0.04556 -0.00000 -0.00005 -0.00003 -0.00008 -0.04564 D61 0.05090 -0.00001 0.00003 -0.00041 -0.00038 0.05052 D62 -3.13746 -0.00000 -0.00012 -0.00010 -0.00022 -3.13768 D63 -3.11571 0.00001 -0.00005 0.00022 0.00017 -3.11554 D64 0.07310 0.00001 -0.00001 0.00018 0.00017 0.07327 D65 0.07331 -0.00000 0.00010 -0.00009 0.00001 0.07332 D66 -3.02106 -0.00000 0.00015 -0.00014 0.00001 -3.02105 D67 -0.03439 0.00000 -0.00005 0.00016 0.00011 -0.03428 D68 3.05771 0.00000 -0.00010 0.00021 0.00011 3.05782 D69 3.07049 0.00000 -0.00020 0.00032 0.00012 3.07061 D70 -0.03107 -0.00000 -0.00007 -0.00011 -0.00018 -0.03125 D71 0.06442 0.00001 -0.00004 -0.00009 -0.00013 0.06429 D72 -3.13020 0.00000 -0.00007 -0.00008 -0.00015 -3.13036 D73 -3.07547 0.00001 -0.00003 0.00006 0.00003 -3.07544 D74 0.01309 0.00001 -0.00006 0.00007 0.00001 0.01310 D75 0.00408 0.00000 0.00020 -0.00018 0.00002 0.00411 D76 3.13676 0.00000 0.00014 -0.00010 0.00004 3.13680 D77 -3.13094 -0.00000 0.00004 -0.00004 -0.00000 -3.13094 D78 0.00173 0.00000 -0.00002 0.00003 0.00001 0.00174 D79 -3.08631 -0.00000 -0.00013 -0.00015 -0.00028 -3.08659 D80 0.05520 -0.00000 -0.00013 -0.00013 -0.00026 0.05493 D81 0.06470 -0.00000 -0.00006 -0.00023 -0.00029 0.06441 D82 -3.07698 -0.00000 -0.00007 -0.00021 -0.00028 -3.07725 D83 -3.13944 0.00000 -0.00000 0.00001 0.00001 -3.13943 D84 0.00682 -0.00000 -0.00001 -0.00001 -0.00002 0.00680 D85 0.00224 -0.00000 0.00000 -0.00001 -0.00001 0.00223 D86 -3.13469 -0.00000 -0.00000 -0.00003 -0.00004 -3.13473 D87 3.13959 -0.00000 0.00000 -0.00001 -0.00001 3.13958 D88 -0.00081 -0.00000 0.00001 -0.00001 -0.00000 -0.00081 D89 -0.00208 0.00000 -0.00001 0.00001 0.00000 -0.00208 D90 3.14070 0.00000 -0.00000 0.00001 0.00001 3.14071 D91 -0.00074 -0.00000 -0.00000 -0.00001 -0.00001 -0.00075 D92 -3.14083 0.00000 -0.00000 0.00001 0.00000 -3.14083 D93 3.13629 0.00000 0.00001 0.00001 0.00001 3.13631 D94 -0.00380 0.00000 0.00000 0.00003 0.00003 -0.00377 D95 -0.00094 0.00000 -0.00000 0.00004 0.00004 -0.00090 D96 3.14109 0.00000 0.00000 0.00006 0.00006 3.14115 D97 3.13915 0.00000 0.00000 0.00002 0.00003 3.13918 D98 -0.00200 0.00000 0.00000 0.00004 0.00004 -0.00196 D99 0.00109 -0.00000 0.00000 -0.00005 -0.00005 0.00105 D100 -3.14105 -0.00000 0.00001 -0.00002 -0.00001 -3.14106 D101 -3.14094 -0.00000 -0.00000 -0.00006 -0.00006 -3.14100 D102 0.00011 -0.00000 0.00000 -0.00004 -0.00003 0.00008 D103 0.00043 0.00000 0.00000 0.00002 0.00002 0.00046 D104 3.14082 0.00000 -0.00000 0.00002 0.00001 3.14084 D105 -3.14061 -0.00000 -0.00000 -0.00000 -0.00001 -3.14062 D106 -0.00022 -0.00000 -0.00001 -0.00001 -0.00002 -0.00024 Item Value Threshold Converged? Maximum Force 0.000079 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.002503 0.000006 NO RMS Displacement 0.000410 0.000004 NO Predicted change in Energy=-1.523825D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.173922 5.334422 7.728984 2 9 0 -0.349258 7.451152 1.365539 3 9 0 2.903225 10.173819 4.808619 4 8 0 2.668677 5.923036 5.013979 5 1 0 1.720336 5.727796 4.969164 6 7 0 5.256424 6.048270 1.668693 7 7 0 4.961749 8.128848 2.529229 8 7 0 4.756540 7.179148 3.486428 9 7 0 1.852641 7.721200 8.754173 10 7 0 -0.049498 9.150608 16.000390 11 6 0 5.257532 7.397953 1.465456 12 6 0 4.934016 5.951134 2.949755 13 6 0 4.376311 7.546858 4.836322 14 6 0 2.857219 7.325835 5.113930 15 6 0 1.977360 8.111971 4.077138 16 6 0 1.169508 7.415805 3.167749 17 6 0 0.429608 8.138788 2.239354 18 6 0 0.423772 9.536978 2.218164 19 6 0 1.249720 10.224725 3.097409 20 6 0 2.011591 9.507171 3.983345 21 6 0 2.501246 7.840837 6.461725 22 6 0 2.168207 7.118249 7.591860 23 6 0 1.758125 5.492994 9.362909 24 6 0 1.629317 6.843108 9.744527 25 6 0 1.271375 7.317474 11.095129 26 6 0 1.095971 6.424771 12.166179 27 6 0 0.756540 6.891448 13.429500 28 6 0 0.587008 8.269911 13.642020 29 6 0 0.762039 9.171897 12.577892 30 6 0 1.101006 8.695040 11.319453 31 6 0 0.236314 8.755701 14.943521 32 1 0 5.488135 7.853315 0.511984 33 1 0 4.819184 5.042672 3.521824 34 1 0 1.136882 6.334308 3.131968 35 1 0 -0.265085 10.039512 1.539834 36 1 0 2.501119 8.917762 6.586056 37 1 0 1.618782 4.614435 9.976821 38 1 0 1.226508 5.357914 12.026468 39 1 0 0.623813 6.196139 14.250383 40 1 0 0.631566 10.235457 12.742641 41 1 0 1.236457 9.385265 10.495697 42 1 0 4.628812 8.595235 4.973449 43 1 0 4.940286 6.937038 5.545336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165222 0.000000 3 F 5.699138 5.463182 0.000000 4 O 2.821790 4.975358 4.262198 0.000000 5 H 2.824374 4.498810 4.603490 0.969266 0.000000 6 N 6.836558 5.786506 5.693578 4.231201 4.847652 7 N 6.528265 5.479073 3.689857 4.037049 4.714349 8 N 5.298321 5.535461 3.761784 2.875830 3.677426 9 N 2.617431 7.714479 4.763031 4.229463 4.279890 10 N 9.376728 14.736243 11.619865 11.768896 11.684858 11 C 7.280013 5.607932 4.942159 4.633526 5.251395 12 C 5.553330 5.716010 5.040888 3.064893 3.802056 13 C 4.255924 5.864000 3.011921 2.363128 3.221931 14 C 3.357249 4.934332 2.864672 1.418937 1.966517 15 C 4.592319 3.633538 2.375607 2.479319 2.558527 16 C 5.113303 2.357087 3.647584 2.807923 2.529404 17 C 6.406492 1.357582 4.106246 4.197801 3.864030 18 C 7.147981 2.382271 3.641938 5.090850 4.874315 19 C 6.798581 3.639892 2.380107 4.918455 4.893600 20 C 5.609635 4.080898 1.385825 3.786818 3.916675 21 C 2.827579 5.852208 2.887412 2.408726 2.702314 22 C 1.789099 6.724249 4.197998 2.885216 3.002080 23 C 1.693441 8.499021 6.630454 4.463993 4.400176 24 C 2.575877 8.630870 6.089307 4.929998 4.904722 25 C 4.009741 9.864544 7.095199 6.393535 6.344768 26 C 4.694629 10.945134 8.453119 7.340239 7.257591 27 C 6.076939 12.127457 9.471103 8.684186 8.594200 28 C 6.789653 12.339325 9.328381 9.180646 9.108524 29 C 6.342834 11.397929 8.120968 8.450038 8.406718 30 C 5.033524 10.135626 6.915615 7.064035 7.036638 31 C 8.216387 13.653070 10.575429 10.608307 10.528928 32 H 8.331501 5.913159 5.525176 5.651839 6.211328 33 H 4.978225 6.096158 5.626314 2.761567 3.488130 34 H 4.817445 2.564415 4.546754 2.461200 2.020783 35 H 8.148141 2.595587 4.554249 6.133679 5.856031 36 H 3.775403 6.126124 2.213289 3.386426 3.660580 37 H 2.424734 9.277625 7.698497 5.238752 5.130937 38 H 4.400740 10.978164 8.837514 7.181518 7.084223 39 H 6.758257 12.982339 10.495931 9.463995 9.357496 40 H 7.178842 11.753842 8.253056 9.081795 9.051595 41 H 4.994284 9.466523 5.978527 6.639842 6.644831 42 H 4.924668 6.253569 2.344514 3.314274 4.084294 43 H 3.871623 6.761234 3.894755 2.543766 3.487451 6 7 8 9 10 6 N 0.000000 7 N 2.270718 0.000000 8 N 2.198393 1.363917 0.000000 9 N 8.036695 6.970126 6.039502 0.000000 10 N 15.594065 14.409329 13.549314 7.626861 0.000000 11 C 1.364899 1.324126 2.093609 8.051284 15.572433 12 C 1.324577 2.218118 1.351863 6.805826 14.331473 13 C 3.613065 2.450332 1.449827 4.663568 12.115949 14 C 4.388396 3.428492 2.505534 3.796954 11.414631 15 C 4.561988 3.361977 2.990475 4.694988 12.138816 16 C 4.562916 3.911167 3.608928 5.636317 13.006621 17 C 5.290943 4.541413 4.604177 6.681487 13.806499 18 C 5.985610 4.761600 5.093205 6.932397 13.795761 19 C 5.961349 4.300545 4.660972 6.215314 13.012633 20 C 5.277362 3.566183 3.633368 5.096642 12.197729 21 C 5.811838 4.647747 3.791645 2.385439 9.960317 22 C 6.765046 5.869874 4.853632 1.346886 8.930402 23 C 8.470383 7.994380 6.809305 2.311794 7.791136 24 C 8.888576 8.051009 7.004017 1.342282 6.875958 25 C 10.312575 9.362255 8.370056 2.445596 5.400618 26 C 11.298157 10.522306 9.450234 3.727608 4.841845 27 C 12.620479 11.748653 10.721355 4.873254 3.516102 28 C 13.042228 11.943717 11.032262 5.078776 2.596666 29 C 12.205211 10.940801 10.128267 4.232583 3.517462 30 C 10.835592 9.617377 8.775940 2.844992 4.841733 31 C 14.448278 13.298019 12.417042 6.480026 1.163878 32 H 2.156352 2.102922 3.136407 9.009326 16.499669 33 H 2.153254 3.245004 2.137688 6.584252 14.010490 34 H 4.381052 4.267701 3.733807 5.834806 13.226312 35 H 6.814226 5.652375 6.098166 7.868038 14.489455 36 H 6.325042 4.809878 4.209204 2.559886 9.756513 37 H 9.182229 8.887809 7.651698 3.346872 7.722915 38 H 11.135543 10.574859 9.418614 4.084737 5.639573 39 H 13.408277 12.646679 11.571882 5.834737 3.499252 40 H 12.710397 11.291681 10.584607 4.870358 3.500525 41 H 10.257274 8.883749 8.147870 2.486302 5.657772 42 H 4.219282 2.510493 2.057389 4.771261 11.991182 43 H 3.989764 3.243111 2.081221 4.521625 11.794320 11 12 13 14 15 11 C 0.000000 12 C 2.097878 0.000000 13 C 3.487329 2.533082 0.000000 14 C 4.367845 3.299476 1.559987 0.000000 15 C 4.253262 3.831713 2.578891 1.570701 0.000000 16 C 4.428325 4.045281 3.617305 2.577612 1.401520 17 C 4.945362 5.057686 4.761417 3.849335 2.402853 18 C 5.339216 5.808253 5.141779 4.381356 2.810705 19 C 5.168798 5.644414 4.468821 3.879945 2.439889 20 C 4.617868 4.717444 3.187836 2.598373 1.398768 21 C 5.723283 4.671539 2.498845 1.486101 2.456467 22 C 6.866949 5.528200 3.557024 2.580303 3.657482 23 C 8.845591 7.171103 5.618118 4.756168 5.903090 24 C 9.056203 7.608257 5.668485 4.814893 5.818114 25 C 10.422405 9.034873 6.990416 6.187868 7.098016 26 C 11.522636 9.994868 8.108423 7.324488 8.309999 27 C 12.792726 11.320802 9.347461 8.587796 9.510350 28 C 13.070686 11.772754 9.613633 8.875441 9.666695 29 C 12.117862 10.976325 8.696874 7.969219 8.652356 30 C 10.773133 9.605874 7.353702 6.592990 7.318408 31 C 14.446949 13.182732 10.988919 10.272999 11.023788 32 H 1.081499 3.141348 4.475485 5.327088 5.010266 33 H 3.157237 1.079701 2.862690 3.405429 4.219590 34 H 4.570378 3.820765 3.856034 2.805505 2.181704 35 H 6.122309 6.762645 6.214718 5.466900 3.896394 36 H 6.010672 5.286071 2.908142 2.197315 2.686688 37 H 9.666014 7.883984 6.528998 5.703782 6.867867 38 H 11.486770 9.822639 8.149290 7.369878 8.446328 39 H 13.651742 12.097192 10.224003 9.473071 10.440183 40 H 12.515027 11.522461 9.152134 8.462663 9.022821 41 H 10.082842 9.077799 6.728072 5.985945 6.585447 42 H 3.759627 3.343614 1.087039 2.183954 2.840267 43 H 4.118071 2.776524 1.092085 2.162508 3.509274 16 17 18 19 20 16 C 0.000000 17 C 1.389991 0.000000 18 C 2.440739 1.398362 0.000000 19 C 2.810945 2.399994 1.388618 0.000000 20 C 2.397522 2.723351 2.374430 1.371208 0.000000 21 C 3.578332 4.712630 5.020021 4.309044 3.026351 22 C 4.545184 5.719575 6.145723 5.540207 4.330457 23 C 6.513346 7.714286 8.317553 7.867925 6.716961 24 C 6.617659 7.710104 8.084331 7.467503 6.358820 25 C 7.928644 8.933525 9.189403 8.509765 7.477979 26 C 9.053138 10.095729 10.445128 9.833915 8.791947 27 C 10.283434 11.264196 11.524045 10.867661 9.881650 28 C 10.525168 11.404506 11.495068 10.744734 9.841253 29 C 9.581267 10.395344 10.371676 9.551221 8.691377 30 C 8.251752 9.121863 9.165204 8.364452 7.436881 31 C 11.888439 12.720605 12.750696 11.979791 11.128422 32 H 5.088717 5.352943 5.602994 5.502015 5.183816 33 H 4.367753 5.522594 6.420122 6.306733 5.294085 34 H 1.082581 2.133810 3.405974 3.892207 3.399561 35 H 3.404703 2.141186 1.089585 2.180592 3.381920 36 H 3.964074 4.877681 4.876195 3.929988 2.713144 37 H 7.376516 8.585080 9.265865 8.884699 7.746931 38 H 9.094782 10.205680 10.691669 10.169291 9.084301 39 H 11.162891 12.168665 12.489016 11.874767 10.876623 40 H 9.995918 10.712415 10.549676 9.665026 8.897198 41 H 7.588285 8.388796 8.318715 7.445773 6.559453 42 H 4.076566 5.031593 5.114767 4.194404 2.943091 43 H 4.483403 5.720134 6.182933 5.515570 4.197935 21 22 23 24 25 21 C 0.000000 22 C 1.382119 0.000000 23 C 3.805451 2.438490 0.000000 24 C 3.540129 2.236086 1.408911 0.000000 25 C 4.822336 3.621725 2.562467 1.475558 0.000000 26 C 6.043247 4.749210 3.027372 2.514729 1.405288 27 C 7.245359 6.010182 4.415429 3.787229 2.428135 28 C 7.443457 6.358534 5.233887 4.279326 2.803953 29 C 6.496465 5.572727 4.986244 3.768738 2.428352 30 C 5.127168 4.185706 3.809588 2.487801 1.406071 31 C 8.826536 7.775627 6.641114 5.712093 4.236740 32 H 6.657408 7.854100 9.890549 10.057378 11.404874 33 H 4.673927 5.282130 6.609928 7.220725 8.666985 34 H 3.901077 4.644225 6.318099 6.650361 8.024751 35 H 6.059024 7.147147 9.271715 9.006817 10.053550 36 H 1.084078 2.088233 4.471240 3.878166 4.940135 37 H 4.852249 3.501285 1.080820 2.240771 2.945798 38 H 6.225450 4.863263 2.719450 2.752328 2.170088 39 H 8.178812 6.897200 5.066407 4.661796 3.410624 40 H 6.977092 6.213598 5.931499 4.635971 3.411492 41 H 4.500875 3.799972 4.087189 2.679768 2.153206 42 H 2.703815 3.884860 6.093611 5.901703 7.097888 43 H 2.757814 3.450438 5.175449 5.348322 6.663770 26 27 28 29 30 26 C 0.000000 27 C 1.388878 0.000000 28 C 2.416960 1.405015 0.000000 29 C 2.797806 2.434279 1.405910 0.000000 30 C 2.423033 2.797123 2.416453 1.387790 0.000000 31 C 3.726375 2.457302 1.432788 2.458822 3.726290 32 H 12.536032 13.790410 14.021143 13.025389 11.694305 33 H 9.513012 10.866697 11.434368 10.748177 9.379108 34 H 9.034756 10.319604 10.700940 9.870050 8.521106 35 H 11.306548 12.341725 12.260524 11.119643 9.965679 36 H 6.271142 7.347260 7.339630 6.244284 4.941150 37 H 2.888587 4.224836 5.278328 5.316958 4.326903 38 H 1.083856 2.130985 3.390973 3.881529 3.413507 39 H 2.149212 1.083937 2.161479 3.416353 3.881053 40 H 3.881921 3.416107 2.161999 1.084124 2.149122 41 H 3.402172 3.880289 3.400757 2.146191 1.083204 42 H 8.302243 9.455272 9.570064 8.550557 7.261345 43 H 7.673118 8.925573 9.288911 8.479928 7.153395 31 32 33 34 35 31 C 0.000000 32 H 15.383926 0.000000 33 H 12.854744 4.172091 0.000000 34 H 12.090779 5.301424 3.921691 0.000000 35 H 13.474360 6.239830 7.399088 4.269537 0.000000 36 H 8.660417 6.851982 5.457039 4.523947 5.862983 37 H 6.612822 10.725921 7.217545 7.074052 10.206036 38 H 4.586354 12.528840 9.237731 8.948380 11.580661 39 H 2.679917 14.668042 11.577289 11.131104 13.308633 40 H 2.681375 13.373475 11.380889 10.384572 11.240341 41 H 4.602149 10.958930 8.962642 7.971371 9.104403 42 H 10.895968 4.603646 3.842416 4.549331 6.150275 43 H 10.665869 5.145322 2.774507 4.544613 7.263972 36 37 38 39 40 36 H 0.000000 37 H 5.549273 0.000000 38 H 6.625348 2.215331 0.000000 39 H 8.347060 4.664234 2.451869 0.000000 40 H 6.567731 6.341944 4.965611 4.311547 0.000000 41 H 4.135604 4.814169 4.308470 4.964224 2.477393 42 H 2.689164 7.066879 8.473546 10.385431 8.889806 43 H 3.309970 6.005409 7.634844 9.744676 9.013647 41 42 43 41 H 0.000000 42 H 6.528969 0.000000 43 H 6.649679 1.781485 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): 0.3099828 0.0578063 0.0546138 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.6886679963 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41437.chk" B after Tr= 0.000617 -0.000338 0.000195 Rot= 1.000000 0.000006 0.000001 -0.000021 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37892748. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3058. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3367 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3050. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3231 999. Error on total polarization charges = 0.01040 SCF Done: E(RB3LYP) = -1754.75204967 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004280 0.000000853 -0.000002701 2 9 0.000000511 0.000005968 -0.000002225 3 9 -0.000002805 -0.000012841 -0.000004971 4 8 0.000021382 0.000003662 -0.000001718 5 1 -0.000019629 -0.000002483 -0.000004169 6 7 0.000012608 -0.000001284 -0.000002310 7 7 0.000016463 0.000012087 0.000008525 8 7 -0.000006004 0.000001829 -0.000015456 9 7 -0.000006450 0.000007102 0.000010407 10 7 0.000034096 -0.000002341 -0.000004592 11 6 -0.000029121 -0.000009930 0.000008848 12 6 -0.000001060 0.000001193 0.000007579 13 6 -0.000009074 0.000007460 -0.000000809 14 6 -0.000008688 -0.000016655 -0.000000232 15 6 0.000004595 0.000013096 0.000011129 16 6 -0.000002245 -0.000010151 -0.000000845 17 6 -0.000002340 0.000020661 0.000010002 18 6 -0.000002668 -0.000024220 -0.000004769 19 6 -0.000007729 0.000015025 -0.000015313 20 6 0.000019640 -0.000005699 0.000026735 21 6 0.000008844 0.000009004 -0.000011282 22 6 0.000002425 -0.000015456 0.000007731 23 6 0.000008070 -0.000007795 -0.000003796 24 6 -0.000004910 0.000014338 0.000000880 25 6 0.000004855 0.000001726 -0.000007253 26 6 -0.000005129 0.000006327 0.000000997 27 6 0.000005719 0.000006798 -0.000010559 28 6 0.000027089 -0.000000322 -0.000001629 29 6 0.000005536 -0.000009578 0.000003932 30 6 -0.000000797 -0.000002144 -0.000001026 31 6 -0.000060474 0.000002198 0.000007992 32 1 0.000000750 -0.000000462 -0.000001452 33 1 -0.000002271 -0.000007433 -0.000002851 34 1 -0.000003073 -0.000000576 -0.000012735 35 1 -0.000000796 0.000007328 -0.000001098 36 1 0.000001763 0.000005601 0.000004210 37 1 -0.000001393 -0.000004043 0.000001882 38 1 -0.000000881 -0.000007999 -0.000002998 39 1 0.000000513 -0.000003458 0.000003975 40 1 0.000002102 0.000003601 0.000002860 41 1 0.000001264 0.000000882 -0.000001292 42 1 0.000000083 0.000007383 0.000001098 43 1 0.000003511 -0.000009251 -0.000000701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060474 RMS 0.000010725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052819 RMS 0.000006965 Search for a local minimum. Step number 11 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 DE= -1.04D-07 DEPred=-1.52D-07 R= 6.84D-01 Trust test= 6.84D-01 RLast= 2.87D-03 DXMaxT set to 1.34D-01 ITU= 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00234 0.00630 0.00867 0.01076 0.01089 Eigenvalues --- 0.01146 0.01456 0.01494 0.01591 0.01669 Eigenvalues --- 0.01733 0.01760 0.01917 0.01966 0.01979 Eigenvalues --- 0.02019 0.02020 0.02082 0.02085 0.02093 Eigenvalues --- 0.02128 0.02129 0.02142 0.02162 0.02166 Eigenvalues --- 0.02186 0.02239 0.02258 0.02283 0.02363 Eigenvalues --- 0.02396 0.02444 0.02452 0.03281 0.03521 Eigenvalues --- 0.04421 0.05475 0.05782 0.06874 0.07497 Eigenvalues --- 0.07831 0.08259 0.09404 0.11979 0.12960 Eigenvalues --- 0.15692 0.15838 0.15997 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16008 0.16065 0.16119 Eigenvalues --- 0.16222 0.17720 0.20071 0.21777 0.22030 Eigenvalues --- 0.22420 0.22912 0.23037 0.23564 0.23700 Eigenvalues --- 0.23866 0.24034 0.24441 0.24776 0.24972 Eigenvalues --- 0.25005 0.25019 0.25118 0.25771 0.25801 Eigenvalues --- 0.26176 0.27081 0.29849 0.32461 0.33149 Eigenvalues --- 0.34338 0.34513 0.34996 0.35054 0.35247 Eigenvalues --- 0.35365 0.35391 0.35414 0.35539 0.35624 Eigenvalues --- 0.35864 0.35892 0.36017 0.36800 0.37495 Eigenvalues --- 0.38697 0.39886 0.40602 0.41152 0.41892 Eigenvalues --- 0.42332 0.43201 0.43771 0.44710 0.44842 Eigenvalues --- 0.45422 0.45865 0.46083 0.46144 0.47457 Eigenvalues --- 0.48168 0.49211 0.50417 0.50585 0.51783 Eigenvalues --- 0.52390 0.53124 0.53306 0.54568 0.55024 Eigenvalues --- 0.58572 0.63634 1.25648 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.14733004D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80364 0.43180 -0.08095 -0.11822 -0.02980 RFO-DIIS coefs: -0.00081 -0.00066 -0.00500 Iteration 1 RMS(Cart)= 0.00032317 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38091 -0.00000 0.00005 -0.00007 -0.00001 3.38089 R2 3.20014 0.00000 0.00003 -0.00008 -0.00005 3.20009 R3 2.56546 -0.00000 -0.00004 0.00005 0.00001 2.56547 R4 2.61883 -0.00001 -0.00004 0.00005 0.00001 2.61884 R5 1.83165 0.00002 -0.00004 0.00006 0.00002 1.83166 R6 2.68140 -0.00000 0.00015 -0.00013 0.00001 2.68142 R7 2.57929 -0.00000 0.00003 -0.00002 0.00001 2.57929 R8 2.50309 -0.00000 -0.00006 0.00008 0.00002 2.50311 R9 2.57743 -0.00001 -0.00002 0.00003 0.00001 2.57744 R10 2.50224 -0.00000 -0.00002 0.00001 -0.00000 2.50223 R11 2.55465 0.00000 0.00003 -0.00005 -0.00002 2.55463 R12 2.73978 -0.00001 -0.00003 0.00003 0.00000 2.73978 R13 2.54525 0.00000 -0.00002 0.00004 0.00002 2.54526 R14 2.53655 -0.00001 0.00004 -0.00007 -0.00003 2.53652 R15 2.19941 -0.00001 0.00001 -0.00001 -0.00000 2.19941 R16 2.04374 0.00000 -0.00002 0.00003 0.00001 2.04375 R17 2.04034 0.00000 -0.00002 0.00003 0.00001 2.04035 R18 2.94795 -0.00001 -0.00000 -0.00000 -0.00000 2.94795 R19 2.05421 0.00001 -0.00000 0.00001 0.00001 2.05422 R20 2.06374 0.00001 -0.00003 0.00004 0.00001 2.06376 R21 2.96819 -0.00001 -0.00005 -0.00006 -0.00011 2.96808 R22 2.80832 -0.00000 -0.00000 0.00003 0.00002 2.80834 R23 2.64849 0.00002 -0.00003 0.00004 0.00001 2.64850 R24 2.64329 -0.00001 0.00004 -0.00002 0.00002 2.64331 R25 2.62670 0.00000 0.00001 0.00000 0.00001 2.62671 R26 2.04578 0.00000 -0.00001 0.00002 0.00001 2.04580 R27 2.64252 -0.00002 0.00006 -0.00011 -0.00005 2.64248 R28 2.62411 0.00000 -0.00005 0.00009 0.00004 2.62414 R29 2.05902 0.00000 -0.00001 0.00003 0.00001 2.05903 R30 2.59121 0.00002 -0.00008 0.00011 0.00003 2.59124 R31 2.61183 0.00000 -0.00002 0.00001 -0.00001 2.61182 R32 2.04861 0.00001 -0.00000 0.00001 0.00001 2.04862 R33 2.66246 0.00001 -0.00005 0.00009 0.00004 2.66250 R34 2.04245 0.00000 -0.00001 0.00002 0.00001 2.04247 R35 2.78840 -0.00001 0.00004 -0.00007 -0.00003 2.78837 R36 2.65561 -0.00000 0.00001 -0.00003 -0.00001 2.65560 R37 2.65709 -0.00000 0.00002 -0.00003 -0.00001 2.65708 R38 2.62460 -0.00000 -0.00000 0.00001 0.00001 2.62461 R39 2.04819 0.00001 -0.00002 0.00004 0.00001 2.04820 R40 2.65509 -0.00000 0.00001 -0.00002 -0.00001 2.65508 R41 2.04834 0.00000 -0.00001 0.00002 0.00001 2.04835 R42 2.65678 -0.00000 0.00001 -0.00002 -0.00001 2.65678 R43 2.70758 0.00001 -0.00003 0.00005 0.00002 2.70760 R44 2.62254 0.00000 -0.00002 0.00003 0.00001 2.62256 R45 2.04870 0.00000 -0.00001 0.00001 0.00000 2.04870 R46 2.04696 0.00000 -0.00001 0.00002 0.00001 2.04697 A1 1.55060 -0.00000 -0.00001 0.00000 -0.00000 1.55059 A2 1.90965 -0.00000 0.00001 -0.00005 -0.00004 1.90961 A3 1.78925 -0.00000 -0.00008 0.00011 0.00003 1.78928 A4 1.78552 -0.00001 -0.00009 0.00011 0.00002 1.78554 A5 1.91150 0.00001 0.00003 -0.00003 0.00000 1.91150 A6 2.11331 -0.00000 -0.00005 0.00008 0.00003 2.11333 A7 2.25808 -0.00001 0.00002 -0.00005 -0.00003 2.25805 A8 1.96366 -0.00001 0.00002 -0.00003 -0.00001 1.96365 A9 2.01089 0.00001 0.00011 -0.00014 -0.00003 2.01085 A10 2.15053 -0.00001 -0.00005 0.00006 0.00000 2.15053 A11 2.12174 -0.00000 -0.00006 0.00009 0.00003 2.12177 A12 1.92761 -0.00000 0.00003 -0.00005 -0.00002 1.92759 A13 2.21433 -0.00000 0.00001 0.00000 0.00001 2.21434 A14 2.14125 0.00001 -0.00004 0.00004 0.00000 2.14126 A15 1.96615 -0.00001 0.00002 -0.00005 -0.00003 1.96613 A16 1.87668 0.00000 0.00001 -0.00000 0.00001 1.87669 A17 1.90437 -0.00000 0.00003 -0.00005 -0.00002 1.90435 A18 1.91813 -0.00000 0.00002 -0.00001 0.00001 1.91814 A19 1.88413 0.00000 -0.00002 0.00004 0.00002 1.88415 A20 1.91419 0.00000 -0.00005 0.00006 0.00001 1.91420 A21 1.83064 0.00000 0.00001 -0.00002 -0.00002 1.83062 A22 1.95398 0.00000 0.00015 -0.00017 -0.00003 1.95396 A23 1.95483 0.00001 -0.00018 0.00023 0.00005 1.95488 A24 1.93597 -0.00000 0.00001 -0.00000 0.00001 1.93597 A25 1.92362 -0.00001 -0.00002 -0.00004 -0.00006 1.92356 A26 1.86609 -0.00001 0.00003 0.00000 0.00003 1.86613 A27 2.09738 0.00002 0.00012 -0.00008 0.00004 2.09741 A28 2.12913 -0.00003 -0.00010 0.00010 -0.00000 2.12913 A29 2.05562 0.00000 -0.00002 -0.00001 -0.00004 2.05558 A30 2.07356 -0.00001 0.00006 -0.00006 -0.00000 2.07356 A31 2.13535 0.00001 -0.00002 0.00007 0.00005 2.13541 A32 2.07316 -0.00001 -0.00004 -0.00001 -0.00005 2.07311 A33 2.06218 -0.00000 -0.00002 0.00001 -0.00000 2.06217 A34 2.08783 -0.00001 0.00006 -0.00006 -0.00001 2.08783 A35 2.13225 0.00001 -0.00005 0.00006 0.00001 2.13226 A36 2.07503 0.00000 -0.00006 0.00010 0.00004 2.07507 A37 2.06375 0.00000 0.00001 -0.00004 -0.00002 2.06373 A38 2.14338 -0.00000 0.00005 -0.00006 -0.00001 2.14337 A39 2.07191 -0.00000 0.00012 -0.00020 -0.00008 2.07183 A40 2.04388 -0.00001 -0.00001 -0.00003 -0.00005 2.04384 A41 2.08347 0.00001 0.00007 -0.00009 -0.00002 2.08345 A42 2.15519 0.00000 -0.00006 0.00012 0.00006 2.15525 A43 2.23715 0.00002 -0.00004 0.00010 0.00006 2.23721 A44 2.03566 -0.00001 0.00000 -0.00001 -0.00001 2.03565 A45 2.01037 -0.00001 0.00004 -0.00009 -0.00004 2.01033 A46 1.96162 0.00001 -0.00002 0.00003 0.00001 1.96163 A47 2.19342 0.00001 -0.00002 0.00005 0.00003 2.19346 A48 2.12709 -0.00002 0.00004 -0.00009 -0.00004 2.12705 A49 1.95360 -0.00000 0.00002 -0.00000 0.00001 1.95361 A50 2.09854 0.00000 -0.00001 -0.00000 -0.00001 2.09852 A51 2.23103 0.00000 -0.00001 0.00001 -0.00000 2.23103 A52 1.99525 0.00000 -0.00001 -0.00000 -0.00001 1.99524 A53 2.10063 -0.00001 0.00001 -0.00002 -0.00001 2.10062 A54 2.18728 0.00000 -0.00000 0.00002 0.00002 2.18730 A55 2.12195 -0.00000 0.00000 -0.00001 -0.00001 2.12194 A56 2.08333 0.00000 -0.00000 0.00000 0.00000 2.08333 A57 2.07790 0.00000 -0.00000 0.00001 0.00001 2.07791 A58 2.10634 -0.00000 0.00000 -0.00001 -0.00001 2.10634 A59 2.10832 -0.00000 0.00001 -0.00001 0.00000 2.10832 A60 2.06852 0.00000 -0.00002 0.00002 0.00001 2.06852 A61 2.09063 0.00000 -0.00001 0.00002 0.00001 2.09064 A62 2.09814 -0.00000 -0.00000 -0.00000 -0.00000 2.09814 A63 2.09442 -0.00000 0.00002 -0.00002 -0.00001 2.09441 A64 2.09432 -0.00000 0.00002 -0.00003 -0.00001 2.09431 A65 2.09391 0.00000 -0.00001 0.00002 0.00001 2.09391 A66 2.09496 0.00000 -0.00000 0.00000 -0.00000 2.09496 A67 2.09014 0.00000 -0.00001 0.00002 0.00000 2.09014 A68 2.09369 -0.00000 0.00002 -0.00003 -0.00001 2.09369 A69 2.09935 0.00000 -0.00001 0.00001 0.00001 2.09936 A70 2.10704 -0.00000 0.00001 -0.00001 -0.00000 2.10703 A71 2.08038 0.00000 0.00000 0.00000 0.00000 2.08038 A72 2.09577 0.00000 -0.00001 0.00001 0.00000 2.09577 A73 3.14194 0.00000 -0.00006 0.00005 -0.00000 3.14193 A74 3.14056 0.00005 0.00053 0.00096 0.00148 3.14204 D1 -0.00678 -0.00000 -0.00008 0.00008 -0.00000 -0.00678 D2 3.08609 -0.00000 0.00001 0.00003 0.00004 3.08612 D3 0.00150 0.00000 0.00003 -0.00000 0.00003 0.00153 D4 3.13711 0.00000 0.00003 -0.00005 -0.00001 3.13710 D5 -2.91254 0.00000 0.00029 0.00022 0.00051 -2.91203 D6 -0.81169 0.00000 0.00039 0.00010 0.00049 -0.81120 D7 1.28424 0.00000 0.00041 0.00015 0.00056 1.28479 D8 0.00192 0.00001 -0.00002 0.00029 0.00027 0.00219 D9 3.13623 -0.00000 0.00002 -0.00007 -0.00005 3.13618 D10 -0.00395 -0.00000 0.00003 -0.00017 -0.00013 -0.00409 D11 3.13789 -0.00000 0.00005 -0.00016 -0.00011 3.13778 D12 -0.00329 0.00001 0.00002 0.00016 0.00018 -0.00310 D13 -3.12121 0.00001 0.00005 0.00018 0.00023 -3.12098 D14 0.00083 -0.00001 0.00000 -0.00029 -0.00029 0.00055 D15 -3.13361 0.00000 -0.00004 0.00007 0.00003 -3.13358 D16 0.00480 -0.00000 -0.00004 0.00000 -0.00003 0.00477 D17 -3.13703 -0.00000 -0.00006 0.00000 -0.00005 -3.13708 D18 3.12017 -0.00000 -0.00007 -0.00002 -0.00008 3.12009 D19 -0.02166 -0.00000 -0.00008 -0.00002 -0.00010 -0.02177 D20 1.78916 -0.00000 -0.00007 -0.00011 -0.00018 1.78898 D21 -0.32684 0.00000 -0.00012 -0.00007 -0.00018 -0.32702 D22 -2.40183 -0.00000 -0.00007 -0.00012 -0.00019 -2.40202 D23 -1.32357 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0.00001 -0.00003 -0.00003 2.00091 D42 -1.09016 0.00000 0.00006 -0.00006 0.00000 -1.09016 D43 -2.18442 -0.00001 0.00001 -0.00008 -0.00007 -2.18449 D44 1.00767 -0.00001 0.00007 -0.00011 -0.00004 1.00763 D45 0.12787 -0.00000 -0.00014 0.00016 0.00002 0.12790 D46 -3.01561 -0.00000 -0.00007 0.00003 -0.00004 -3.01564 D47 -1.90310 -0.00000 -0.00002 0.00007 0.00005 -1.90305 D48 1.23661 -0.00000 0.00005 -0.00006 -0.00001 1.23659 D49 2.27436 0.00001 -0.00004 0.00009 0.00005 2.27441 D50 -0.86912 0.00001 0.00002 -0.00004 -0.00001 -0.86913 D51 -3.11216 0.00000 -0.00002 -0.00002 -0.00005 -3.11221 D52 -0.02198 -0.00000 0.00003 -0.00008 -0.00004 -0.02203 D53 -0.01898 -0.00000 -0.00008 0.00001 -0.00007 -0.01905 D54 3.07121 -0.00000 -0.00003 -0.00005 -0.00007 3.07113 D55 0.04790 0.00000 0.00021 -0.00014 0.00007 0.04797 D56 -3.13259 -0.00000 0.00009 -0.00005 0.00004 -3.13255 D57 -3.04435 0.00000 0.00026 -0.00016 0.00010 -3.04426 D58 0.05834 -0.00000 0.00014 -0.00008 0.00007 0.05841 D59 -3.14063 -0.00000 0.00014 -0.00026 -0.00012 -3.14075 D60 -0.04564 0.00000 -0.00004 0.00009 0.00005 -0.04559 D61 0.05052 0.00000 0.00008 -0.00021 -0.00012 0.05039 D62 -3.13768 0.00000 -0.00010 0.00014 0.00004 -3.13764 D63 -3.11554 0.00000 -0.00008 0.00024 0.00016 -3.11537 D64 0.07327 0.00000 -0.00003 0.00013 0.00010 0.07338 D65 0.07332 -0.00000 0.00011 -0.00011 -0.00000 0.07332 D66 -3.02105 -0.00000 0.00016 -0.00022 -0.00006 -3.02111 D67 -0.03428 -0.00000 -0.00005 0.00005 -0.00001 -0.03429 D68 3.05782 0.00000 -0.00010 0.00016 0.00005 3.05788 D69 3.07061 -0.00000 -0.00020 0.00014 -0.00006 3.07055 D70 -0.03125 0.00000 -0.00008 0.00005 -0.00003 -0.03128 D71 0.06429 0.00000 -0.00017 0.00013 -0.00004 0.06425 D72 -3.13036 0.00000 -0.00007 0.00007 -0.00000 -3.13036 D73 -3.07544 0.00000 -0.00023 0.00025 0.00002 -3.07542 D74 0.01310 0.00000 -0.00014 0.00019 0.00006 0.01316 D75 0.00411 -0.00000 0.00002 -0.00008 -0.00006 0.00405 D76 3.13680 -0.00000 0.00002 -0.00006 -0.00004 3.13675 D77 -3.13094 -0.00000 0.00002 -0.00003 -0.00001 -3.13095 D78 0.00174 0.00000 0.00002 -0.00001 0.00001 0.00175 D79 -3.08659 -0.00000 -0.00006 -0.00019 -0.00026 -3.08685 D80 0.05493 -0.00000 -0.00008 -0.00014 -0.00023 0.05471 D81 0.06441 -0.00000 -0.00007 -0.00021 -0.00028 0.06413 D82 -3.07725 -0.00000 -0.00009 -0.00016 -0.00025 -3.07750 D83 -3.13943 0.00000 -0.00001 0.00002 0.00001 -3.13943 D84 0.00680 -0.00000 -0.00001 -0.00000 -0.00002 0.00678 D85 0.00223 -0.00000 0.00001 -0.00003 -0.00002 0.00221 D86 -3.13473 -0.00000 0.00001 -0.00005 -0.00004 -3.13477 D87 3.13958 -0.00000 0.00001 -0.00002 -0.00001 3.13957 D88 -0.00081 -0.00000 0.00001 -0.00002 -0.00001 -0.00082 D89 -0.00208 0.00000 -0.00001 0.00003 0.00002 -0.00206 D90 3.14071 0.00000 -0.00001 0.00002 0.00002 3.14073 D91 -0.00075 0.00000 0.00000 0.00002 0.00003 -0.00073 D92 -3.14083 -0.00000 -0.00000 -0.00000 -0.00001 -3.14084 D93 3.13631 0.00000 0.00001 0.00004 0.00005 3.13636 D94 -0.00377 0.00000 -0.00000 0.00002 0.00002 -0.00375 D95 -0.00090 -0.00000 -0.00002 -0.00002 -0.00003 -0.00093 D96 3.14115 -0.00000 -0.00002 -0.00005 -0.00007 3.14107 D97 3.13918 -0.00000 -0.00001 0.00001 0.00000 3.13918 D98 -0.00196 -0.00000 -0.00001 -0.00003 -0.00004 -0.00200 D99 0.00105 0.00000 0.00002 0.00002 0.00003 0.00108 D100 -3.14106 0.00000 0.00001 -0.00001 0.00000 -3.14106 D101 -3.14100 0.00000 0.00002 0.00005 0.00007 -3.14092 D102 0.00008 0.00000 0.00002 0.00003 0.00005 0.00012 D103 0.00046 -0.00000 -0.00000 -0.00002 -0.00003 0.00043 D104 3.14084 -0.00000 -0.00001 -0.00002 -0.00002 3.14081 D105 -3.14062 0.00000 -0.00000 0.00000 0.00000 -3.14062 D106 -0.00024 0.00000 -0.00000 0.00001 0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000053 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.001769 0.000006 NO RMS Displacement 0.000323 0.000004 NO Predicted change in Energy=-5.725368D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.173957 5.334224 7.729154 2 9 0 -0.348980 7.451078 1.365343 3 9 0 2.903248 10.173566 4.808758 4 8 0 2.668736 5.922842 5.013892 5 1 0 1.720407 5.727627 4.968558 6 7 0 5.256379 6.048764 1.668513 7 7 0 4.961553 8.129162 2.529372 8 7 0 4.756536 7.179300 3.486460 9 7 0 1.852691 7.721068 8.754225 10 7 0 -0.048562 9.150998 16.000536 11 6 0 5.257114 7.398470 1.465400 12 6 0 4.934121 5.951391 2.949607 13 6 0 4.376311 7.546734 4.836432 14 6 0 2.857214 7.325649 5.113957 15 6 0 1.977403 8.111759 4.077194 16 6 0 1.169623 7.415638 3.167698 17 6 0 0.429709 8.138679 2.239352 18 6 0 0.423817 9.536846 2.218263 19 6 0 1.249720 10.224619 3.097562 20 6 0 2.011589 9.506974 3.983453 21 6 0 2.501237 7.840603 6.461782 22 6 0 2.168248 7.118037 7.591941 23 6 0 1.758176 5.492886 9.363047 24 6 0 1.629330 6.843037 9.744605 25 6 0 1.271345 7.317481 11.095147 26 6 0 1.095603 6.424813 12.166162 27 6 0 0.756122 6.891569 13.429447 28 6 0 0.586850 8.270060 13.641952 29 6 0 0.762230 9.172007 12.577853 30 6 0 1.101245 8.695077 11.319447 31 6 0 0.236015 8.755922 14.943399 32 1 0 5.487550 7.853988 0.511957 33 1 0 4.819495 5.042829 3.521571 34 1 0 1.137027 6.334137 3.131759 35 1 0 -0.265026 10.039381 1.539907 36 1 0 2.501115 8.917529 6.586143 37 1 0 1.618822 4.614347 9.976999 38 1 0 1.225890 5.357918 12.026452 39 1 0 0.623125 6.196284 14.250310 40 1 0 0.631960 10.235596 12.742593 41 1 0 1.236941 9.385276 10.495705 42 1 0 4.628820 8.595087 4.973782 43 1 0 4.940295 6.936747 5.545307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165499 0.000000 3 F 5.699106 5.463153 0.000000 4 O 2.822043 4.975342 4.262127 0.000000 5 H 2.825131 4.498422 4.603371 0.969275 0.000000 6 N 6.836905 5.786056 5.693185 4.231231 4.847321 7 N 6.528408 5.478733 3.689418 4.037040 4.714024 8 N 5.298535 5.535277 3.761486 2.875872 3.677233 9 N 2.617442 7.714650 4.762891 4.229614 4.280488 10 N 9.376732 14.736650 11.619583 11.769071 11.685600 11 C 7.280219 5.607233 4.941648 4.633462 5.250917 12 C 5.553690 5.715777 5.040600 3.064972 3.801866 13 C 4.255985 5.863956 3.011798 2.363119 3.221869 14 C 3.357360 4.934321 2.864594 1.418944 1.966506 15 C 4.592401 3.633551 2.375590 2.479254 2.558253 16 C 5.113497 2.357095 3.647562 2.807883 2.528999 17 C 6.406661 1.357587 4.106217 4.197767 3.863630 18 C 7.148073 2.382250 3.641931 5.090798 4.873953 19 C 6.798663 3.639911 2.380117 4.918456 4.893374 20 C 5.609678 4.080869 1.385833 3.786773 3.916463 21 C 2.827592 5.852278 2.887355 2.408785 2.702606 22 C 1.789092 6.724424 4.197927 2.885362 3.002656 23 C 1.693415 8.499288 6.630348 4.464206 4.400917 24 C 2.575883 8.631075 6.089161 4.930189 4.905411 25 C 4.009729 9.864705 7.095000 6.393699 6.345423 26 C 4.694600 10.945215 8.452936 7.340415 7.258234 27 C 6.076916 12.127526 9.470899 8.684358 8.594838 28 C 6.789640 12.339434 9.328148 9.180801 9.109154 29 C 6.342825 11.398103 8.120709 8.450168 8.407332 30 C 5.033512 10.135821 6.915361 7.064158 7.037252 31 C 8.216384 13.653148 10.575197 10.608467 10.529551 32 H 8.331689 5.912333 5.524632 5.651765 6.210802 33 H 4.978709 6.096073 5.626129 2.761740 3.488132 34 H 4.817789 2.564371 4.546766 2.461244 2.020400 35 H 8.148247 2.595541 4.554268 6.133631 5.855665 36 H 3.775392 6.126196 2.213241 3.386476 3.660815 37 H 2.424707 9.277926 7.698401 5.238980 5.131686 38 H 4.400700 10.978196 8.837370 7.181709 7.084850 39 H 6.758232 12.982368 10.495744 9.464181 9.358130 40 H 7.178842 11.754047 8.252778 9.081912 9.052189 41 H 4.994279 9.466772 5.978239 6.639936 6.645411 42 H 4.924597 6.253645 2.344446 3.314276 4.084265 43 H 3.871679 6.761143 3.894748 2.543695 3.487447 6 7 8 9 10 6 N 0.000000 7 N 2.270695 0.000000 8 N 2.198383 1.363924 0.000000 9 N 8.036729 6.969961 6.039468 0.000000 10 N 15.594009 14.408943 13.549120 7.626826 0.000000 11 C 1.364903 1.324124 2.093632 8.051157 15.572145 12 C 1.324589 2.218116 1.351854 6.805920 14.331481 13 C 3.613052 2.450358 1.449828 4.663492 12.115708 14 C 4.388338 3.428404 2.505511 3.796969 11.414597 15 C 4.561729 3.361726 2.990321 4.694977 12.138807 16 C 4.562617 3.910922 3.608795 5.636413 13.006812 17 C 5.290591 4.541125 4.604033 6.681530 13.806655 18 C 5.985198 4.761240 5.093015 6.932354 13.795762 19 C 5.960978 4.300172 4.660790 6.215237 13.012491 20 C 5.277009 3.565811 3.633153 5.096566 12.197591 21 C 5.811792 4.647609 3.791600 2.385413 9.960243 22 C 6.765123 5.869798 4.853654 1.346895 8.930378 23 C 8.470672 7.994416 6.809437 2.311794 7.791171 24 C 8.888735 8.050926 7.004060 1.342267 6.875949 25 C 10.312690 9.362103 8.370052 2.445560 5.400627 26 C 11.298412 10.522267 9.450339 3.727569 4.841861 27 C 12.620705 11.748571 10.721431 4.873215 3.516111 28 C 13.042312 11.943505 11.032228 5.078742 2.596674 29 C 12.205151 10.940466 10.128118 4.232548 3.517468 30 C 10.835527 9.617050 8.775785 2.844948 4.841747 31 C 14.448369 13.297804 12.417016 6.480003 1.163876 32 H 2.156361 2.102940 3.136440 9.009153 16.499298 33 H 2.153276 3.245011 2.137687 6.584494 14.010696 34 H 4.380820 4.267550 3.733759 5.835056 13.226705 35 H 6.813771 5.652000 6.097968 7.868017 14.489509 36 H 6.324902 4.809643 4.209085 2.559796 9.756339 37 H 9.182610 8.887909 7.651884 3.346877 7.722976 38 H 11.135934 10.574947 9.418830 4.084706 5.639594 39 H 13.408595 12.646674 11.572030 5.834702 3.499255 40 H 12.710235 11.291250 10.584379 4.870330 3.500522 41 H 10.257071 8.883300 8.147600 2.486260 5.657788 42 H 4.219288 2.510565 2.057399 4.771012 11.990673 43 H 3.989731 3.243173 2.081213 4.521683 11.794211 11 12 13 14 15 11 C 0.000000 12 C 2.097912 0.000000 13 C 3.487355 2.533057 0.000000 14 C 4.367698 3.299475 1.559986 0.000000 15 C 4.252852 3.831556 2.578848 1.570641 0.000000 16 C 4.427832 4.045124 3.617279 2.577593 1.401526 17 C 4.944770 5.057511 4.761396 3.849306 2.402862 18 C 5.338559 5.808028 5.141747 4.381308 2.810717 19 C 5.168198 5.644216 4.468815 3.879937 2.439955 20 C 4.617338 4.717224 3.187794 2.598327 1.398779 21 C 5.723126 4.671554 2.498805 1.486112 2.456458 22 C 6.866894 5.528325 3.556987 2.580345 3.657506 23 C 8.845713 7.171406 5.618111 4.756224 5.903118 24 C 9.056188 7.608460 5.668444 4.814926 5.818105 25 C 10.422329 9.035040 6.990343 6.187866 7.097962 26 C 11.522694 9.995160 8.108434 7.324505 8.309919 27 C 12.792743 11.321071 9.347455 8.587804 9.510258 28 C 13.070556 11.772902 9.613553 8.875425 9.666607 29 C 12.117591 10.976345 8.696706 7.969174 8.652281 30 C 10.772867 9.605882 7.353519 6.592941 7.318343 31 C 14.446818 13.182892 10.988857 10.272989 11.023692 32 H 1.081504 3.141385 4.475526 5.326932 5.009839 33 H 3.157277 1.079707 2.862659 3.405511 4.219542 34 H 4.569975 3.820680 3.856068 2.805574 2.181747 35 H 6.121601 6.762400 6.214691 5.466861 3.896415 36 H 6.010414 5.286009 2.908080 2.197322 2.686701 37 H 9.666221 7.884360 6.529018 5.703854 6.867908 38 H 11.486968 9.823049 8.149384 7.369923 8.446248 39 H 13.651851 12.097543 10.224052 9.473097 10.440086 40 H 12.514648 11.522394 9.151914 8.462602 9.022751 41 H 10.082439 9.077681 6.727797 5.985863 6.585394 42 H 3.759706 3.343594 1.087046 2.183966 2.840332 43 H 4.118155 2.776440 1.092093 2.162529 3.509236 16 17 18 19 20 16 C 0.000000 17 C 1.389996 0.000000 18 C 2.440733 1.398338 0.000000 19 C 2.810998 2.400018 1.388637 0.000000 20 C 2.397509 2.723318 2.374406 1.371226 0.000000 21 C 3.578376 4.712642 5.019997 4.309037 3.026329 22 C 4.545299 5.719654 6.145738 5.540215 4.330444 23 C 6.513503 7.714408 8.317576 7.867918 6.716931 24 C 6.617772 7.710162 8.084287 7.467421 6.358739 25 C 7.928709 8.933523 9.189285 8.509600 7.477837 26 C 9.053152 10.095658 10.444939 9.833707 8.791785 27 C 10.283439 11.264104 11.523826 10.867415 9.881465 28 C 10.525191 11.404440 11.494868 10.744480 9.841059 29 C 9.581326 10.395332 10.371535 9.550997 8.691192 30 C 8.251827 9.121878 9.165099 8.364265 7.436714 31 C 11.888445 12.720508 12.750459 11.979504 11.128215 32 H 5.088182 5.352261 5.602221 5.501313 5.183237 33 H 4.367724 5.522554 6.420030 6.306665 5.293984 34 H 1.082588 2.133790 3.405949 3.892263 3.399579 35 H 3.404696 2.141156 1.089593 2.180610 3.381915 36 H 3.964128 4.877697 4.876176 3.929971 2.713131 37 H 7.376692 8.585225 9.265906 8.884708 7.746913 38 H 9.094773 10.205580 10.691461 10.169092 9.084153 39 H 11.162875 12.168543 12.488765 11.874506 10.876437 40 H 9.995992 10.712425 10.549555 9.664801 8.897011 41 H 7.588392 8.388861 8.318665 7.445615 6.559293 42 H 4.076651 5.031695 5.114865 4.194507 2.943160 43 H 4.483339 5.720085 6.182905 5.515605 4.197950 21 22 23 24 25 21 C 0.000000 22 C 1.382115 0.000000 23 C 3.805424 2.438462 0.000000 24 C 3.540097 2.236073 1.408934 0.000000 25 C 4.822278 3.621694 2.562484 1.475539 0.000000 26 C 6.043196 4.749171 3.027366 2.514700 1.405281 27 C 7.245305 6.010147 4.415431 3.787203 2.428129 28 C 7.443397 6.358507 5.233902 4.279308 2.803953 29 C 6.496392 5.572701 4.986263 3.768721 2.428350 30 C 5.127086 4.185672 3.809604 2.487781 1.406064 31 C 8.826487 7.775611 6.641137 5.712085 4.236751 32 H 6.657226 7.854015 9.890643 10.057319 11.404742 33 H 4.674045 5.282377 6.610376 7.221084 8.667322 34 H 3.901225 4.644474 6.318424 6.650644 8.024996 35 H 6.059018 7.147181 9.271758 9.006790 10.053447 36 H 1.084084 2.088205 4.471167 3.878068 4.940001 37 H 4.852229 3.501262 1.080827 2.240798 2.945832 38 H 6.225415 4.863224 2.719425 2.752302 2.170088 39 H 8.178769 6.897168 5.066404 4.661772 3.410619 40 H 6.977018 6.213580 5.931525 4.635962 3.411493 41 H 4.500777 3.799941 4.087212 2.679758 2.153205 42 H 2.703701 3.884693 6.093431 5.901472 7.097607 43 H 2.757877 3.450481 5.175496 5.348399 6.663849 26 27 28 29 30 26 C 0.000000 27 C 1.388883 0.000000 28 C 2.416965 1.405008 0.000000 29 C 2.797803 2.434266 1.405907 0.000000 30 C 2.423026 2.797114 2.416458 1.387796 0.000000 31 C 3.726393 2.457311 1.432799 2.458829 3.726306 32 H 12.536037 13.790366 14.020939 13.025039 11.693970 33 H 9.513475 10.867145 11.434702 10.748384 9.379295 34 H 9.034953 10.319796 10.701152 9.870292 8.521358 35 H 11.306358 12.341500 12.260330 11.119525 9.965604 36 H 6.271022 7.347130 7.339487 6.244122 4.940980 37 H 2.888594 4.224853 5.278360 5.316997 4.326939 38 H 1.083863 2.131000 3.390985 3.881533 3.413506 39 H 2.149217 1.083940 2.161472 3.416343 3.881047 40 H 3.881920 3.416094 2.161993 1.084126 2.149133 41 H 3.402168 3.880284 3.400764 2.146200 1.083208 42 H 8.302051 9.455053 9.569762 8.550161 7.260940 43 H 7.673295 8.925750 9.289019 8.479936 7.153372 31 32 33 34 35 31 C 0.000000 32 H 15.383713 0.000000 33 H 12.855096 4.172133 0.000000 34 H 12.090976 5.300977 3.921734 0.000000 35 H 13.474120 6.238970 7.398979 4.269494 0.000000 36 H 8.660284 6.851689 5.457087 4.524093 5.862985 37 H 6.612861 10.726106 7.218064 7.074399 10.206096 38 H 4.586378 12.528994 9.238305 8.948545 11.580439 39 H 2.679921 14.668093 11.577816 11.131275 13.308365 40 H 2.681371 13.373005 11.381016 10.384826 11.240252 41 H 4.602165 10.958455 8.962705 7.971645 9.104399 42 H 10.895681 4.603751 3.842371 4.549457 6.150383 43 H 10.666011 5.145428 2.774351 4.544579 7.263948 36 37 38 39 40 36 H 0.000000 37 H 5.549209 0.000000 38 H 6.625254 2.215299 0.000000 39 H 8.346945 4.664239 2.451883 0.000000 40 H 6.567566 6.341990 4.965617 4.311535 0.000000 41 H 4.135408 4.814213 4.308471 4.964222 2.477409 42 H 2.689016 7.066722 8.473450 10.385270 8.889353 43 H 3.310052 6.005466 7.635100 9.744913 9.013606 41 42 43 41 H 0.000000 42 H 6.528466 0.000000 43 H 6.649554 1.781502 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): 0.3099997 0.0578059 0.0546145 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7003004638 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41437.chk" B after Tr= 0.000169 -0.000146 0.000144 Rot= 1.000000 0.000003 -0.000002 -0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37892748. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1707 176. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2515. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2951 854. Error on total polarization charges = 0.01040 SCF Done: E(RB3LYP) = -1754.75204968 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002611 0.000004818 -0.000018707 2 9 -0.000003037 0.000005473 0.000003749 3 9 -0.000006094 -0.000009974 -0.000004693 4 8 0.000009628 0.000004485 0.000010037 5 1 -0.000009893 -0.000003753 0.000006328 6 7 -0.000015422 -0.000011230 -0.000007681 7 7 -0.000019936 0.000020855 0.000007555 8 7 0.000007682 0.000007879 -0.000016835 9 7 -0.000006850 0.000002721 0.000002583 10 7 -0.000019746 -0.000004938 -0.000012613 11 6 0.000013288 -0.000022238 0.000033866 12 6 0.000007246 0.000001797 -0.000008726 13 6 0.000003673 0.000013110 -0.000003936 14 6 0.000002720 -0.000026801 0.000001840 15 6 -0.000008811 0.000029862 -0.000004369 16 6 -0.000008125 -0.000011943 -0.000000344 17 6 0.000009588 0.000005641 0.000004240 18 6 -0.000002786 -0.000001031 -0.000005079 19 6 -0.000007154 -0.000002149 -0.000010302 20 6 0.000016930 -0.000001802 0.000022991 21 6 0.000007829 0.000005470 -0.000009053 22 6 0.000002753 -0.000009253 0.000000101 23 6 0.000000141 -0.000005436 0.000010578 24 6 -0.000000451 0.000003013 -0.000005401 25 6 0.000002032 -0.000001980 -0.000003265 26 6 -0.000001629 0.000003085 0.000010824 27 6 0.000000171 -0.000003499 -0.000011107 28 6 -0.000018143 0.000000127 -0.000007775 29 6 0.000000197 -0.000007550 -0.000002893 30 6 0.000002581 0.000008011 0.000005585 31 6 0.000044777 0.000006142 0.000021708 32 1 -0.000002070 -0.000001051 0.000002195 33 1 -0.000000295 -0.000004169 -0.000006180 34 1 -0.000000985 0.000003831 -0.000010830 35 1 0.000002079 0.000006502 0.000002287 36 1 0.000001128 0.000002367 0.000000994 37 1 0.000000278 -0.000000083 0.000000394 38 1 -0.000000782 -0.000002530 -0.000000781 39 1 -0.000000823 -0.000002680 0.000001795 40 1 0.000001043 0.000002300 0.000001078 41 1 0.000001642 -0.000000685 0.000001405 42 1 -0.000000331 0.000002457 0.000000306 43 1 -0.000001432 -0.000005171 -0.000001870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044777 RMS 0.000009911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043112 RMS 0.000006627 Search for a local minimum. Step number 12 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 DE= -1.26D-08 DEPred=-5.73D-08 R= 2.21D-01 Trust test= 2.21D-01 RLast= 2.06D-03 DXMaxT set to 1.34D-01 ITU= 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00234 0.00549 0.00858 0.01075 0.01092 Eigenvalues --- 0.01232 0.01451 0.01505 0.01589 0.01666 Eigenvalues --- 0.01733 0.01760 0.01918 0.01962 0.02017 Eigenvalues --- 0.02019 0.02028 0.02084 0.02092 0.02127 Eigenvalues --- 0.02129 0.02137 0.02144 0.02163 0.02166 Eigenvalues --- 0.02189 0.02238 0.02248 0.02287 0.02368 Eigenvalues --- 0.02406 0.02444 0.02456 0.03324 0.04407 Eigenvalues --- 0.05468 0.05777 0.06223 0.06943 0.07468 Eigenvalues --- 0.07805 0.08258 0.09411 0.11893 0.12962 Eigenvalues --- 0.15577 0.15837 0.15997 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16007 0.16067 0.16083 Eigenvalues --- 0.16304 0.17751 0.19828 0.21781 0.22035 Eigenvalues --- 0.22449 0.22982 0.23152 0.23563 0.23685 Eigenvalues --- 0.23876 0.24038 0.24397 0.24738 0.24974 Eigenvalues --- 0.25004 0.25015 0.25089 0.25673 0.25771 Eigenvalues --- 0.26245 0.27108 0.31062 0.32717 0.34012 Eigenvalues --- 0.34359 0.34546 0.34967 0.35020 0.35203 Eigenvalues --- 0.35361 0.35391 0.35425 0.35539 0.35610 Eigenvalues --- 0.35865 0.35929 0.36118 0.36607 0.38411 Eigenvalues --- 0.38733 0.39967 0.40551 0.41185 0.41894 Eigenvalues --- 0.42258 0.43334 0.43971 0.44744 0.44841 Eigenvalues --- 0.45379 0.45869 0.46110 0.46142 0.47637 Eigenvalues --- 0.48179 0.49611 0.50465 0.50713 0.51771 Eigenvalues --- 0.52408 0.53156 0.53165 0.54528 0.55023 Eigenvalues --- 0.58890 0.64528 1.25665 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-5.97001912D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.63088 0.38476 -0.01534 -0.01674 0.02050 RFO-DIIS coefs: 0.00042 -0.00143 -0.00183 -0.00121 Iteration 1 RMS(Cart)= 0.00012846 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38089 -0.00001 0.00001 -0.00002 -0.00001 3.38088 R2 3.20009 0.00001 0.00003 -0.00000 0.00003 3.20012 R3 2.56547 -0.00000 -0.00001 0.00001 -0.00000 2.56546 R4 2.61884 -0.00001 0.00000 -0.00002 -0.00002 2.61883 R5 1.83166 0.00001 0.00000 0.00001 0.00002 1.83168 R6 2.68142 -0.00000 -0.00000 -0.00001 -0.00002 2.68140 R7 2.57929 -0.00000 -0.00001 -0.00000 -0.00001 2.57928 R8 2.50311 -0.00002 -0.00001 -0.00001 -0.00002 2.50309 R9 2.57744 -0.00002 0.00000 -0.00002 -0.00002 2.57743 R10 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R11 2.55463 0.00001 0.00001 0.00000 0.00001 2.55465 R12 2.73978 -0.00001 -0.00001 -0.00001 -0.00001 2.73977 R13 2.54526 0.00000 -0.00000 0.00000 -0.00000 2.54526 R14 2.53652 -0.00000 0.00000 -0.00001 -0.00001 2.53651 R15 2.19941 -0.00001 -0.00000 -0.00000 -0.00001 2.19940 R16 2.04375 -0.00000 -0.00000 -0.00000 -0.00000 2.04374 R17 2.04035 -0.00000 -0.00000 0.00000 0.00000 2.04035 R18 2.94795 0.00000 -0.00000 -0.00000 -0.00001 2.94794 R19 2.05422 0.00000 -0.00000 0.00001 0.00001 2.05423 R20 2.06376 0.00000 -0.00000 0.00000 0.00000 2.06376 R21 2.96808 0.00001 0.00002 0.00004 0.00006 2.96814 R22 2.80834 -0.00001 0.00000 -0.00002 -0.00002 2.80833 R23 2.64850 0.00001 -0.00000 0.00002 0.00002 2.64852 R24 2.64331 -0.00001 -0.00001 -0.00001 -0.00002 2.64329 R25 2.62671 0.00000 -0.00000 0.00000 -0.00000 2.62671 R26 2.04580 -0.00000 -0.00000 -0.00000 -0.00000 2.04579 R27 2.64248 -0.00000 0.00001 -0.00002 -0.00001 2.64247 R28 2.62414 -0.00001 -0.00002 0.00001 -0.00001 2.62413 R29 2.05903 0.00000 -0.00001 0.00001 0.00000 2.05903 R30 2.59124 0.00001 -0.00001 0.00003 0.00001 2.59125 R31 2.61182 -0.00001 0.00000 -0.00000 -0.00000 2.61182 R32 2.04862 0.00000 -0.00000 0.00000 0.00000 2.04862 R33 2.66250 0.00001 -0.00001 0.00002 0.00000 2.66250 R34 2.04247 0.00000 -0.00000 0.00000 0.00000 2.04247 R35 2.78837 0.00000 0.00001 -0.00001 -0.00000 2.78836 R36 2.65560 0.00000 0.00000 0.00000 0.00000 2.65560 R37 2.65708 0.00001 0.00001 0.00000 0.00001 2.65708 R38 2.62461 -0.00001 -0.00000 -0.00001 -0.00001 2.62460 R39 2.04820 0.00000 -0.00000 0.00001 0.00001 2.04821 R40 2.65508 0.00000 0.00000 -0.00000 0.00000 2.65508 R41 2.04835 0.00000 0.00000 0.00001 0.00001 2.04836 R42 2.65678 -0.00000 0.00000 -0.00000 -0.00000 2.65678 R43 2.70760 0.00000 -0.00000 0.00001 0.00001 2.70760 R44 2.62256 -0.00000 -0.00000 -0.00000 -0.00001 2.62255 R45 2.04870 0.00000 0.00000 0.00001 0.00001 2.04871 R46 2.04697 -0.00000 -0.00000 0.00000 -0.00000 2.04697 A1 1.55059 -0.00000 -0.00000 -0.00001 -0.00001 1.55058 A2 1.90961 0.00000 -0.00000 0.00002 0.00002 1.90963 A3 1.78928 -0.00002 0.00001 -0.00004 -0.00003 1.78925 A4 1.78554 -0.00002 0.00001 -0.00006 -0.00005 1.78549 A5 1.91150 0.00001 -0.00001 0.00004 0.00003 1.91153 A6 2.11333 -0.00001 -0.00001 -0.00002 -0.00002 2.11331 A7 2.25805 -0.00000 0.00002 -0.00002 -0.00000 2.25805 A8 1.96365 -0.00000 0.00000 -0.00002 -0.00001 1.96363 A9 2.01085 0.00003 -0.00001 0.00006 0.00005 2.01091 A10 2.15053 -0.00001 0.00001 -0.00003 -0.00002 2.15051 A11 2.12177 -0.00001 0.00000 -0.00003 -0.00003 2.12174 A12 1.92759 0.00000 0.00000 -0.00000 0.00000 1.92759 A13 2.21434 -0.00001 -0.00000 -0.00002 -0.00003 2.21431 A14 2.14126 0.00001 0.00000 0.00003 0.00003 2.14129 A15 1.96613 -0.00000 0.00001 -0.00002 -0.00001 1.96611 A16 1.87669 0.00000 -0.00000 0.00002 0.00002 1.87670 A17 1.90435 -0.00000 0.00001 -0.00003 -0.00002 1.90433 A18 1.91814 -0.00000 -0.00001 0.00001 -0.00001 1.91813 A19 1.88415 0.00000 -0.00001 0.00001 -0.00000 1.88415 A20 1.91420 0.00000 0.00001 0.00002 0.00002 1.91422 A21 1.83062 0.00000 0.00000 0.00003 0.00003 1.83066 A22 1.95396 0.00001 -0.00000 0.00006 0.00006 1.95402 A23 1.95488 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0.00001 2.08346 A42 2.15525 -0.00000 -0.00003 0.00001 -0.00002 2.15523 A43 2.23721 -0.00002 -0.00002 -0.00001 -0.00003 2.23718 A44 2.03565 0.00001 0.00001 0.00002 0.00002 2.03567 A45 2.01033 0.00001 0.00002 -0.00001 0.00001 2.01034 A46 1.96163 0.00001 -0.00000 0.00002 0.00002 1.96165 A47 2.19346 -0.00001 -0.00001 -0.00000 -0.00002 2.19344 A48 2.12705 0.00000 0.00002 -0.00002 -0.00000 2.12704 A49 1.95361 -0.00000 -0.00001 -0.00000 -0.00001 1.95360 A50 2.09852 0.00000 0.00001 -0.00000 0.00001 2.09853 A51 2.23103 0.00000 -0.00001 0.00001 0.00000 2.23103 A52 1.99524 0.00000 0.00001 0.00000 0.00001 1.99525 A53 2.10062 -0.00000 -0.00000 -0.00001 -0.00001 2.10061 A54 2.18730 -0.00000 -0.00001 0.00000 -0.00000 2.18729 A55 2.12194 -0.00000 0.00001 -0.00001 -0.00001 2.12194 A56 2.08333 0.00000 -0.00000 0.00001 0.00001 2.08334 A57 2.07791 -0.00000 -0.00000 0.00000 -0.00000 2.07791 A58 2.10634 0.00000 0.00000 -0.00000 0.00000 2.10634 A59 2.10832 -0.00000 -0.00000 -0.00000 -0.00000 2.10831 A60 2.06852 -0.00000 -0.00000 0.00000 0.00000 2.06853 A61 2.09064 0.00000 0.00000 0.00000 0.00000 2.09064 A62 2.09814 -0.00000 0.00000 -0.00000 -0.00000 2.09814 A63 2.09441 -0.00000 -0.00000 0.00000 -0.00000 2.09441 A64 2.09431 0.00000 -0.00000 0.00000 -0.00000 2.09431 A65 2.09391 0.00000 -0.00000 0.00000 0.00000 2.09392 A66 2.09496 -0.00000 0.00000 -0.00000 0.00000 2.09496 A67 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A68 2.09369 -0.00000 -0.00000 -0.00000 -0.00000 2.09368 A69 2.09936 -0.00000 -0.00000 0.00000 -0.00000 2.09936 A70 2.10703 -0.00000 0.00000 -0.00000 -0.00000 2.10703 A71 2.08038 0.00000 -0.00001 0.00001 0.00000 2.08038 A72 2.09577 0.00000 0.00001 -0.00000 0.00000 2.09577 A73 3.14193 0.00000 0.00001 0.00000 0.00002 3.14195 A74 3.14204 -0.00004 -0.00055 -0.00015 -0.00069 3.14135 D1 -0.00678 -0.00000 -0.00004 -0.00005 -0.00009 -0.00687 D2 3.08612 -0.00000 -0.00004 -0.00001 -0.00006 3.08607 D3 0.00153 0.00000 0.00004 0.00005 0.00009 0.00162 D4 3.13710 0.00000 0.00001 0.00004 0.00005 3.13715 D5 -2.91203 -0.00000 -0.00015 -0.00010 -0.00025 -2.91228 D6 -0.81120 -0.00000 -0.00015 -0.00009 -0.00024 -0.81144 D7 1.28479 -0.00001 -0.00018 -0.00007 -0.00025 1.28454 D8 0.00219 -0.00001 -0.00014 0.00003 -0.00011 0.00208 D9 3.13618 0.00000 0.00002 -0.00002 0.00000 3.13618 D10 -0.00409 0.00001 0.00007 0.00001 0.00008 -0.00401 D11 3.13778 0.00000 0.00004 -0.00003 0.00002 3.13780 D12 -0.00310 -0.00000 -0.00010 0.00006 -0.00004 -0.00315 D13 -3.12098 -0.00000 -0.00011 0.00007 -0.00004 -3.12102 D14 0.00055 0.00001 0.00015 -0.00006 0.00010 0.00064 D15 -3.13358 -0.00000 -0.00000 -0.00001 -0.00001 -3.13359 D16 0.00477 -0.00000 0.00002 -0.00005 -0.00002 0.00474 D17 -3.13708 0.00000 0.00004 -0.00001 0.00003 -3.13705 D18 3.12009 -0.00000 0.00002 -0.00005 -0.00003 3.12006 D19 -0.02177 0.00000 0.00005 -0.00001 0.00003 -0.02173 D20 1.78898 -0.00000 0.00005 -0.00005 0.00000 1.78898 D21 -0.32702 -0.00000 0.00006 -0.00005 0.00001 -0.32701 D22 -2.40202 -0.00000 0.00005 -0.00007 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-0.00001 -0.00005 -3.12852 D41 2.00091 0.00000 -0.00003 -0.00004 -0.00007 2.00083 D42 -1.09016 0.00000 -0.00004 0.00004 0.00001 -1.09015 D43 -2.18449 -0.00000 -0.00000 -0.00014 -0.00014 -2.18463 D44 1.00763 -0.00000 -0.00001 -0.00006 -0.00006 1.00757 D45 0.12790 -0.00001 -0.00001 -0.00010 -0.00011 0.12779 D46 -3.01564 -0.00000 0.00001 -0.00006 -0.00005 -3.01569 D47 -1.90305 -0.00001 -0.00003 -0.00011 -0.00014 -1.90319 D48 1.23659 -0.00000 -0.00001 -0.00008 -0.00008 1.23651 D49 2.27441 0.00000 -0.00004 -0.00002 -0.00006 2.27435 D50 -0.86913 0.00000 -0.00001 0.00001 -0.00000 -0.86913 D51 -3.11221 0.00000 0.00002 0.00002 0.00005 -3.11217 D52 -0.02203 -0.00000 -0.00001 -0.00002 -0.00003 -0.02206 D53 -0.01905 -0.00000 0.00003 -0.00006 -0.00003 -0.01908 D54 3.07113 -0.00000 -0.00000 -0.00010 -0.00011 3.07102 D55 0.04797 -0.00000 -0.00007 0.00006 -0.00001 0.04796 D56 -3.13255 -0.00000 -0.00003 -0.00007 -0.00009 -3.13264 D57 -3.04426 -0.00000 -0.00008 0.00015 0.00007 -3.04419 D58 0.05841 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-0.00002 -0.00003 -0.00005 3.13671 D77 -3.13095 -0.00000 0.00000 -0.00002 -0.00002 -3.13098 D78 0.00175 -0.00000 0.00001 -0.00002 -0.00001 0.00175 D79 -3.08685 -0.00000 0.00010 -0.00015 -0.00005 -3.08690 D80 0.05471 -0.00000 0.00009 -0.00013 -0.00004 0.05467 D81 0.06413 -0.00000 0.00009 -0.00016 -0.00007 0.06406 D82 -3.07750 -0.00000 0.00008 -0.00014 -0.00006 -3.07756 D83 -3.13943 0.00000 -0.00000 0.00001 0.00001 -3.13942 D84 0.00678 -0.00000 0.00001 -0.00000 0.00000 0.00678 D85 0.00221 0.00000 0.00001 -0.00001 -0.00000 0.00221 D86 -3.13477 -0.00000 0.00002 -0.00003 -0.00001 -3.13478 D87 3.13957 -0.00000 0.00000 -0.00001 -0.00001 3.13957 D88 -0.00082 -0.00000 0.00000 -0.00001 -0.00001 -0.00083 D89 -0.00206 -0.00000 -0.00001 0.00001 0.00000 -0.00205 D90 3.14073 -0.00000 -0.00001 0.00001 0.00000 3.14073 D91 -0.00073 -0.00000 -0.00001 0.00000 -0.00001 -0.00074 D92 -3.14084 0.00000 0.00000 -0.00000 0.00000 -3.14083 D93 3.13636 -0.00000 -0.00002 0.00002 -0.00000 3.13635 D94 -0.00375 0.00000 -0.00001 0.00002 0.00001 -0.00374 D95 -0.00093 0.00000 0.00001 0.00001 0.00002 -0.00091 D96 3.14107 0.00000 0.00003 0.00000 0.00003 3.14110 D97 3.13918 0.00000 -0.00000 0.00001 0.00001 3.13919 D98 -0.00200 0.00000 0.00001 0.00000 0.00002 -0.00198 D99 0.00108 -0.00000 -0.00001 -0.00000 -0.00002 0.00106 D100 -3.14106 -0.00000 -0.00000 -0.00001 -0.00001 -3.14106 D101 -3.14092 -0.00000 -0.00003 -0.00000 -0.00003 -3.14095 D102 0.00012 -0.00000 -0.00002 -0.00000 -0.00002 0.00010 D103 0.00043 0.00000 0.00001 -0.00000 0.00001 0.00044 D104 3.14081 0.00000 0.00001 -0.00000 0.00001 3.14082 D105 -3.14062 -0.00000 -0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000043 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.001093 0.000006 NO RMS Displacement 0.000128 0.000004 NO Predicted change in Energy=-2.984890D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.173982 5.334239 7.729119 2 9 0 -0.348955 7.451210 1.365309 3 9 0 2.903217 10.173500 4.808913 4 8 0 2.668818 5.922801 5.013980 5 1 0 1.720480 5.727518 4.968931 6 7 0 5.256278 6.048656 1.668511 7 7 0 4.961384 8.129122 2.529274 8 7 0 4.756490 7.179293 3.486409 9 7 0 1.852711 7.721086 8.754208 10 7 0 -0.049140 9.150946 16.000373 11 6 0 5.256984 7.398351 1.465365 12 6 0 4.934128 5.951352 2.949629 13 6 0 4.376316 7.546790 4.836371 14 6 0 2.857250 7.325610 5.113974 15 6 0 1.977366 8.111745 4.077246 16 6 0 1.169633 7.415648 3.167673 17 6 0 0.429731 8.138751 2.239365 18 6 0 0.423830 9.536916 2.218337 19 6 0 1.249715 10.224634 3.097685 20 6 0 2.011546 9.506957 3.983593 21 6 0 2.501326 7.840609 6.461785 22 6 0 2.168310 7.118049 7.591939 23 6 0 1.758279 5.492897 9.363047 24 6 0 1.629379 6.843050 9.744586 25 6 0 1.271387 7.317495 11.095127 26 6 0 1.095612 6.424819 12.166131 27 6 0 0.756115 6.891564 13.429407 28 6 0 0.586867 8.270056 13.641931 29 6 0 0.762268 9.172010 12.577843 30 6 0 1.101298 8.695094 11.319439 31 6 0 0.236050 8.755914 14.943388 32 1 0 5.487337 7.853825 0.511882 33 1 0 4.819571 5.042803 3.521630 34 1 0 1.137110 6.334152 3.131587 35 1 0 -0.264983 10.039505 1.539989 36 1 0 2.501214 8.917538 6.586135 37 1 0 1.618972 4.614361 9.977015 38 1 0 1.225883 5.357920 12.026408 39 1 0 0.623096 6.196269 14.250264 40 1 0 0.632009 10.235601 12.742597 41 1 0 1.237017 9.385301 10.495708 42 1 0 4.628747 8.595174 4.973650 43 1 0 4.940374 6.936865 5.545243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165532 0.000000 3 F 5.698933 5.463139 0.000000 4 O 2.821923 4.975519 4.262093 0.000000 5 H 2.824708 4.498862 4.603393 0.969283 0.000000 6 N 6.836806 5.785994 5.693274 4.231188 4.847450 7 N 6.528351 5.478511 3.689483 4.037013 4.714136 8 N 5.298506 5.535213 3.761504 2.875868 3.677347 9 N 2.617453 7.714661 4.762694 4.229558 4.280201 10 N 9.376735 14.736488 11.619415 11.768986 11.685210 11 C 7.280115 5.607081 4.941759 4.633413 5.251049 12 C 5.553626 5.715821 5.040642 3.064961 3.802001 13 C 4.256014 5.863923 3.011707 2.363141 3.221923 14 C 3.357290 4.934371 2.864551 1.418935 1.966515 15 C 4.592317 3.633549 2.375577 2.479325 2.558443 16 C 5.113490 2.357093 3.647565 2.808025 2.529377 17 C 6.406645 1.357585 4.106204 4.197909 3.864015 18 C 7.148024 2.382231 3.641934 5.090916 4.874278 19 C 6.798560 3.639884 2.380122 4.918517 4.893591 20 C 5.609539 4.080867 1.385824 3.786803 3.916602 21 C 2.827575 5.852333 2.887193 2.408772 2.702497 22 C 1.789087 6.724473 4.197750 2.885307 3.002383 23 C 1.693429 8.499367 6.630163 4.464111 4.400538 24 C 2.575890 8.631103 6.088960 4.930104 4.905058 25 C 4.009737 9.864721 7.094795 6.393616 6.345076 26 C 4.694605 10.945227 8.452733 7.340317 7.257850 27 C 6.076915 12.127524 9.470696 8.684259 8.594456 28 C 6.789646 12.339437 9.327957 9.180722 9.108815 29 C 6.342834 11.398109 8.120525 8.450107 8.407036 30 C 5.033527 10.135836 6.915168 7.064102 7.036963 31 C 8.216393 13.653157 10.575014 10.608394 10.529222 32 H 8.331575 5.912084 5.524766 5.651706 6.210932 33 H 4.978658 6.096212 5.626149 2.761746 3.488248 34 H 4.817908 2.564360 4.546773 2.461452 2.020930 35 H 8.148215 2.595542 4.554262 6.133763 5.856017 36 H 3.775385 6.126223 2.213044 3.386475 3.660755 37 H 2.424726 9.278034 7.698220 5.238884 5.131309 38 H 4.400698 10.978205 8.837165 7.181594 7.084434 39 H 6.758230 12.982366 10.495543 9.464074 9.357731 40 H 7.178858 11.754055 8.252611 9.081870 9.051932 41 H 4.994299 9.466794 5.978053 6.639902 6.645177 42 H 4.924650 6.253503 2.344292 3.314291 4.084298 43 H 3.871776 6.761169 3.894612 2.543724 3.487459 6 7 8 9 10 6 N 0.000000 7 N 2.270730 0.000000 8 N 2.198382 1.363915 0.000000 9 N 8.036691 6.969946 6.039469 0.000000 10 N 15.594035 14.409024 13.549199 7.626824 0.000000 11 C 1.364898 1.324125 2.093585 8.051116 15.572187 12 C 1.324581 2.218135 1.351860 6.805897 14.331513 13 C 3.613043 2.450328 1.449822 4.663519 12.115813 14 C 4.388299 3.428365 2.505492 3.796947 11.414580 15 C 4.561755 3.361678 2.990333 4.694904 12.138682 16 C 4.562546 3.910751 3.608740 5.636423 13.006723 17 C 5.290551 4.540927 4.603969 6.681504 13.806491 18 C 5.985217 4.761088 5.092970 6.932284 13.795550 19 C 5.961031 4.300087 4.660760 6.215111 13.012270 20 C 5.277096 3.565812 3.633171 5.096404 12.197384 21 C 5.811742 4.647555 3.791566 2.385412 9.960246 22 C 6.765069 5.869762 4.853638 1.346895 8.930370 23 C 8.470582 7.994374 6.809411 2.311802 7.791160 24 C 8.888670 8.050898 7.004046 1.342264 6.875949 25 C 10.312633 9.362085 8.370043 2.445552 5.400627 26 C 11.298348 10.522255 9.450335 3.727563 4.841863 27 C 12.620644 11.748563 10.721427 4.873204 3.516121 28 C 13.042270 11.943508 11.032232 5.078736 2.596675 29 C 12.205122 10.940472 10.128125 4.232544 3.517462 30 C 10.835493 9.617047 8.775787 2.844947 4.841740 31 C 14.448332 13.297815 12.417024 6.480001 1.163873 32 H 2.156343 2.102923 3.136390 9.009110 16.499346 33 H 2.153255 3.245034 2.137711 6.584476 14.010717 34 H 4.380599 4.267291 3.733642 5.835198 13.226759 35 H 6.813789 5.651828 6.097914 7.867951 14.489266 36 H 6.324863 4.809590 4.209046 2.559804 9.756365 37 H 9.182507 8.887863 7.651853 3.346883 7.722955 38 H 11.135853 10.574926 9.418820 4.084698 5.639603 39 H 13.408530 12.646670 11.572029 5.834694 3.499271 40 H 12.710223 11.291267 10.584394 4.870334 3.500506 41 H 10.257050 8.883297 8.147603 2.486265 5.657779 42 H 4.219301 2.510543 2.057408 4.771061 11.990835 43 H 3.989708 3.243145 2.081197 4.521739 11.794369 11 12 13 14 15 11 C 0.000000 12 C 2.097876 0.000000 13 C 3.487304 2.533056 0.000000 14 C 4.367650 3.299454 1.559983 0.000000 15 C 4.252852 3.831614 2.578838 1.570672 0.000000 16 C 4.427707 4.045137 3.617260 2.577644 1.401538 17 C 4.944658 5.057548 4.761344 3.849341 2.402855 18 C 5.338520 5.808085 5.141677 4.381338 2.810717 19 C 5.168225 5.644268 4.468726 3.879940 2.439942 20 C 4.617419 4.717298 3.187730 2.598317 1.398769 21 C 5.723064 4.671516 2.498778 1.486103 2.456436 22 C 6.866832 5.528289 3.557002 2.580316 3.657452 23 C 8.845625 7.171341 5.618131 4.756175 5.903055 24 C 9.056124 7.608412 5.668465 4.814883 5.818026 25 C 10.422276 9.034996 6.990364 6.187828 7.097879 26 C 11.522637 9.995113 8.108466 7.324459 8.309829 27 C 12.792692 11.321022 9.347484 8.587758 9.510164 28 C 13.070525 11.772866 9.613580 8.875396 9.666527 29 C 12.117570 10.976318 8.696728 7.969158 8.652212 30 C 10.772838 9.605854 7.353538 6.592924 7.318275 31 C 14.446794 13.182858 10.988884 10.272966 11.023619 32 H 1.081503 3.141346 4.475470 5.326877 5.009814 33 H 3.157240 1.079708 2.862685 3.405505 4.219626 34 H 4.569702 3.820602 3.856065 2.805661 2.181774 35 H 6.121550 6.762458 6.214613 5.466894 3.896416 36 H 6.010364 5.285973 2.908029 2.197329 2.686679 37 H 9.666122 7.884285 6.529036 5.703803 6.867854 38 H 11.486895 9.822991 8.149418 7.369864 8.446150 39 H 13.651797 12.097493 10.224087 9.473048 10.439990 40 H 12.514645 11.522380 9.151937 8.462602 9.022697 41 H 10.082420 9.077662 6.727809 5.985862 6.585341 42 H 3.759672 3.343608 1.087049 2.183961 2.840258 43 H 4.118085 2.776416 1.092095 2.162527 3.509242 16 17 18 19 20 16 C 0.000000 17 C 1.389996 0.000000 18 C 2.440745 1.398336 0.000000 19 C 2.810999 2.399999 1.388631 0.000000 20 C 2.397523 2.723318 2.374420 1.371233 0.000000 21 C 3.578432 4.712667 5.019990 4.308976 3.026225 22 C 4.545333 5.719663 6.145708 5.540127 4.330314 23 C 6.513535 7.714430 8.317556 7.867829 6.716796 24 C 6.617781 7.710146 8.084225 7.467298 6.358577 25 C 7.928714 8.933497 9.189210 8.509465 7.477666 26 C 9.053147 10.095625 10.444858 9.833567 8.791612 27 C 10.283427 11.264060 11.523733 10.867266 9.881286 28 C 10.525194 11.404405 11.494782 10.744340 9.840890 29 C 9.581339 10.395304 10.371455 9.550865 8.691031 30 C 8.251845 9.121857 9.165025 8.364135 7.436552 31 C 11.888455 12.720480 12.750379 11.979371 11.128053 32 H 5.088004 5.352080 5.602131 5.501323 5.183313 33 H 4.367806 5.522662 6.420137 6.306740 5.294061 34 H 1.082587 2.133781 3.405949 3.892259 3.399595 35 H 3.404717 2.141172 1.089594 2.180596 3.381921 36 H 3.964173 4.877701 4.876148 3.929889 2.713008 37 H 7.376738 8.585269 9.265905 8.884632 7.746788 38 H 9.094756 10.205542 10.691378 10.168951 9.083977 39 H 11.162859 12.168497 12.488671 11.874358 10.876258 40 H 9.996017 10.712404 10.549482 9.664678 8.896865 41 H 7.588424 8.388850 8.318602 7.445494 6.559141 42 H 4.076556 5.031538 5.114680 4.194310 2.943009 43 H 4.483366 5.720076 6.182859 5.515517 4.197876 21 22 23 24 25 21 C 0.000000 22 C 1.382114 0.000000 23 C 3.805416 2.438457 0.000000 24 C 3.540084 2.236059 1.408936 0.000000 25 C 4.822266 3.621681 2.562483 1.475539 0.000000 26 C 6.043182 4.749156 3.027356 2.514697 1.405282 27 C 7.245289 6.010127 4.415414 3.787196 2.428125 28 C 7.443391 6.358497 5.233896 4.279308 2.803953 29 C 6.496392 5.572697 4.986264 3.768724 2.428349 30 C 5.127087 4.185671 3.809614 2.487790 1.406068 31 C 8.826485 7.775605 6.641134 5.712088 4.236754 32 H 6.657160 7.853949 9.890550 10.057252 11.404689 33 H 4.674023 5.282352 6.610314 7.221038 8.667276 34 H 3.901374 4.644633 6.318596 6.650794 8.025145 35 H 6.059017 7.147161 9.271756 9.006739 10.053378 36 H 1.084084 2.088212 4.471170 3.878068 4.940002 37 H 4.852223 3.501259 1.080827 2.240800 2.945831 38 H 6.225393 4.863202 2.719403 2.752295 2.170090 39 H 8.178753 6.897148 5.066385 4.661766 3.410619 40 H 6.977029 6.213584 5.931533 4.635970 3.411497 41 H 4.500787 3.799949 4.087230 2.679771 2.153209 42 H 2.703670 3.884724 6.093482 5.901523 7.097662 43 H 2.757854 3.450526 5.175558 5.348455 6.663899 26 27 28 29 30 26 C 0.000000 27 C 1.388876 0.000000 28 C 2.416963 1.405010 0.000000 29 C 2.797800 2.434263 1.405905 0.000000 30 C 2.423029 2.797113 2.416457 1.387794 0.000000 31 C 3.726393 2.457317 1.432802 2.458830 3.726306 32 H 12.535981 13.790317 14.020914 13.025026 11.693945 33 H 9.513423 10.867089 11.434659 10.748351 9.379265 34 H 9.035094 10.319931 10.701300 9.870446 8.521517 35 H 11.306284 12.341412 12.260244 11.119443 9.965530 36 H 6.271022 7.347130 7.339497 6.244138 4.940993 37 H 2.888579 4.224830 5.278348 5.316993 4.326947 38 H 1.083866 2.130998 3.390987 3.881534 3.413511 39 H 2.149213 1.083944 2.161475 3.416343 3.881049 40 H 3.881920 3.416094 2.161991 1.084130 2.149133 41 H 3.402171 3.880282 3.400763 2.146199 1.083208 42 H 8.302124 9.455125 9.569826 8.550213 7.260986 43 H 7.673365 8.925812 9.289067 8.479971 7.153406 31 32 33 34 35 31 C 0.000000 32 H 15.383697 0.000000 33 H 12.855054 4.172091 0.000000 34 H 12.091132 5.300635 3.921764 0.000000 35 H 13.474039 6.238860 7.399095 4.269507 0.000000 36 H 8.660299 6.851639 5.457063 4.524220 5.862955 37 H 6.612850 10.726002 7.217991 7.074585 10.206119 38 H 4.586383 12.528919 9.238243 8.948673 11.580366 39 H 2.679927 14.668042 11.577757 11.131406 13.308277 40 H 2.681369 13.373012 11.380995 10.384987 11.240172 41 H 4.602165 10.958440 8.962686 7.971811 9.104333 42 H 10.895747 4.603710 3.842410 4.549390 6.150180 43 H 10.666055 5.145358 2.774360 4.544648 7.263895 36 37 38 39 40 36 H 0.000000 37 H 5.549212 0.000000 38 H 6.625249 2.215267 0.000000 39 H 8.346946 4.664210 2.451880 0.000000 40 H 6.567591 6.341993 4.965621 4.311536 0.000000 41 H 4.135427 4.814229 4.308476 4.964224 2.477409 42 H 2.688944 7.066773 8.473528 10.385353 8.889401 43 H 3.309989 6.005525 7.635182 9.744986 9.013633 41 42 43 41 H 0.000000 42 H 6.528495 0.000000 43 H 6.649571 1.781522 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3100044 0.0578067 0.0546147 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7106900609 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41437.chk" B after Tr= -0.000008 0.000028 -0.000041 Rot= 1.000000 -0.000001 0.000002 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37892748. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1790. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3367 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1790. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 2930 230. Error on total polarization charges = 0.01040 SCF Done: E(RB3LYP) = -1754.75204971 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003779 0.000004777 -0.000003225 2 9 -0.000002828 0.000002158 0.000001032 3 9 -0.000005266 -0.000002761 -0.000002958 4 8 -0.000000052 0.000005750 0.000000404 5 1 -0.000004180 -0.000000352 -0.000001166 6 7 -0.000002480 -0.000000514 -0.000003758 7 7 -0.000006479 0.000000578 0.000001627 8 7 0.000004810 0.000002281 -0.000002309 9 7 -0.000001032 0.000000093 -0.000000214 10 7 0.000003306 -0.000001261 -0.000000880 11 6 0.000003418 -0.000006674 0.000003147 12 6 -0.000003046 0.000001378 0.000000153 13 6 0.000002788 0.000003081 -0.000001301 14 6 0.000001397 -0.000010274 0.000004607 15 6 -0.000004874 0.000011387 -0.000006073 16 6 -0.000003319 -0.000004462 0.000003389 17 6 0.000006171 0.000002819 0.000001828 18 6 -0.000000434 0.000002593 -0.000002083 19 6 -0.000003500 0.000000017 -0.000001354 20 6 0.000011549 0.000000504 0.000008700 21 6 0.000001377 0.000002736 -0.000004789 22 6 -0.000003090 -0.000004713 -0.000003263 23 6 -0.000005309 -0.000002650 0.000005194 24 6 0.000001817 -0.000001409 0.000000112 25 6 0.000001080 -0.000000609 -0.000001257 26 6 -0.000002332 -0.000000197 0.000004475 27 6 0.000001450 -0.000002476 -0.000002706 28 6 0.000001832 0.000000160 -0.000000334 29 6 0.000001820 -0.000002289 -0.000000274 30 6 0.000001857 0.000002644 0.000002163 31 6 -0.000000744 -0.000000011 0.000002030 32 1 -0.000000899 -0.000000635 0.000000043 33 1 -0.000000772 -0.000001232 -0.000002837 34 1 -0.000001091 0.000001594 -0.000002029 35 1 0.000001414 0.000003939 0.000002094 36 1 0.000001533 -0.000000301 0.000001057 37 1 -0.000000246 0.000000039 -0.000000734 38 1 -0.000001471 -0.000000007 -0.000000157 39 1 0.000000101 -0.000001091 0.000000373 40 1 0.000002178 0.000000153 0.000000734 41 1 0.000001297 -0.000000583 0.000001129 42 1 0.000000067 -0.000001767 0.000000157 43 1 -0.000001595 -0.000002412 -0.000000748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011549 RMS 0.000003175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007527 RMS 0.000001528 Search for a local minimum. Step number 13 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 DE= -3.05D-08 DEPred=-2.98D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 9.98D-04 DXMaxT set to 1.34D-01 ITU= 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00236 0.00596 0.00879 0.01056 0.01091 Eigenvalues --- 0.01190 0.01452 0.01501 0.01583 0.01688 Eigenvalues --- 0.01733 0.01759 0.01952 0.01994 0.02018 Eigenvalues --- 0.02019 0.02038 0.02084 0.02091 0.02127 Eigenvalues --- 0.02129 0.02134 0.02143 0.02161 0.02165 Eigenvalues --- 0.02209 0.02241 0.02276 0.02311 0.02368 Eigenvalues --- 0.02425 0.02452 0.02463 0.03523 0.04403 Eigenvalues --- 0.05473 0.05729 0.06485 0.06803 0.07641 Eigenvalues --- 0.07863 0.08263 0.09399 0.12184 0.12962 Eigenvalues --- 0.15621 0.15837 0.15856 0.15999 0.16000 Eigenvalues --- 0.16001 0.16005 0.16009 0.16014 0.16071 Eigenvalues --- 0.16240 0.17759 0.20247 0.21757 0.22030 Eigenvalues --- 0.22409 0.22950 0.23052 0.23571 0.23721 Eigenvalues --- 0.23878 0.24036 0.24316 0.24710 0.24977 Eigenvalues --- 0.25006 0.25048 0.25071 0.25627 0.25776 Eigenvalues --- 0.26413 0.27314 0.31276 0.32765 0.33557 Eigenvalues --- 0.34364 0.34634 0.34992 0.35083 0.35280 Eigenvalues --- 0.35374 0.35395 0.35426 0.35546 0.35614 Eigenvalues --- 0.35873 0.35926 0.36145 0.36950 0.38466 Eigenvalues --- 0.38834 0.39769 0.40543 0.41161 0.41900 Eigenvalues --- 0.42507 0.43142 0.44072 0.44752 0.44845 Eigenvalues --- 0.45376 0.45924 0.46137 0.46149 0.47578 Eigenvalues --- 0.48196 0.49612 0.50327 0.50579 0.51019 Eigenvalues --- 0.52455 0.53043 0.53259 0.54524 0.54953 Eigenvalues --- 0.58732 0.64374 1.25548 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.64999644D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.07030 -0.07030 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00020458 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38088 -0.00000 -0.00000 -0.00002 -0.00002 3.38087 R2 3.20012 0.00001 0.00000 0.00002 0.00002 3.20013 R3 2.56546 0.00000 -0.00000 0.00000 0.00000 2.56547 R4 2.61883 -0.00001 -0.00000 -0.00002 -0.00002 2.61880 R5 1.83168 0.00000 0.00000 0.00001 0.00001 1.83169 R6 2.68140 -0.00000 -0.00000 -0.00001 -0.00001 2.68139 R7 2.57928 -0.00000 -0.00000 -0.00001 -0.00001 2.57928 R8 2.50309 -0.00000 -0.00000 0.00000 0.00000 2.50310 R9 2.57743 -0.00000 -0.00000 -0.00001 -0.00001 2.57742 R10 2.50223 0.00000 0.00000 0.00000 0.00000 2.50224 R11 2.55465 0.00000 0.00000 0.00000 0.00000 2.55465 R12 2.73977 0.00000 -0.00000 0.00000 0.00000 2.73977 R13 2.54526 0.00000 -0.00000 0.00000 0.00000 2.54527 R14 2.53651 0.00000 -0.00000 0.00000 0.00000 2.53652 R15 2.19940 -0.00000 -0.00000 -0.00000 -0.00000 2.19940 R16 2.04374 -0.00000 -0.00000 -0.00000 -0.00000 2.04374 R17 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R18 2.94794 0.00000 -0.00000 0.00001 0.00001 2.94795 R19 2.05423 -0.00000 0.00000 0.00000 0.00000 2.05423 R20 2.06376 -0.00000 0.00000 0.00000 0.00000 2.06376 R21 2.96814 0.00000 0.00000 0.00002 0.00002 2.96816 R22 2.80833 -0.00000 -0.00000 -0.00001 -0.00001 2.80832 R23 2.64852 0.00000 0.00000 0.00001 0.00001 2.64853 R24 2.64329 -0.00000 -0.00000 -0.00001 -0.00001 2.64328 R25 2.62671 -0.00000 -0.00000 -0.00000 -0.00000 2.62671 R26 2.04579 -0.00000 -0.00000 0.00000 0.00000 2.04579 R27 2.64247 0.00000 -0.00000 -0.00000 -0.00000 2.64247 R28 2.62413 -0.00000 -0.00000 -0.00000 -0.00000 2.62413 R29 2.05903 -0.00000 0.00000 0.00000 0.00000 2.05903 R30 2.59125 0.00000 0.00000 0.00001 0.00001 2.59127 R31 2.61182 0.00000 -0.00000 0.00001 0.00001 2.61182 R32 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 R33 2.66250 0.00000 0.00000 0.00000 0.00000 2.66251 R34 2.04247 -0.00000 0.00000 -0.00000 0.00000 2.04247 R35 2.78836 0.00000 -0.00000 0.00000 0.00000 2.78837 R36 2.65560 0.00000 0.00000 0.00001 0.00001 2.65560 R37 2.65708 0.00000 0.00000 0.00000 0.00000 2.65709 R38 2.62460 -0.00000 -0.00000 -0.00001 -0.00001 2.62459 R39 2.04821 -0.00000 0.00000 0.00000 0.00000 2.04821 R40 2.65508 0.00000 0.00000 0.00000 0.00000 2.65508 R41 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 R42 2.65678 -0.00000 -0.00000 -0.00000 -0.00000 2.65677 R43 2.70760 0.00000 0.00000 0.00000 0.00000 2.70761 R44 2.62255 -0.00000 -0.00000 -0.00000 -0.00000 2.62255 R45 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R46 2.04697 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 A1 1.55058 0.00000 -0.00000 0.00001 0.00001 1.55059 A2 1.90963 0.00000 0.00000 0.00000 0.00000 1.90963 A3 1.78925 -0.00000 -0.00000 -0.00001 -0.00001 1.78924 A4 1.78549 -0.00000 -0.00000 -0.00001 -0.00001 1.78548 A5 1.91153 -0.00000 0.00000 -0.00000 0.00000 1.91153 A6 2.11331 0.00000 -0.00000 0.00001 0.00000 2.11332 A7 2.25805 -0.00000 -0.00000 -0.00001 -0.00001 2.25804 A8 1.96363 0.00000 -0.00000 0.00001 0.00000 1.96364 A9 2.01091 0.00000 0.00000 0.00001 0.00001 2.01092 A10 2.15051 -0.00000 -0.00000 -0.00001 -0.00001 2.15050 A11 2.12174 -0.00000 -0.00000 -0.00000 -0.00000 2.12174 A12 1.92759 0.00000 0.00000 0.00000 0.00000 1.92759 A13 2.21431 -0.00000 -0.00000 -0.00002 -0.00002 2.21429 A14 2.14129 0.00000 0.00000 0.00001 0.00001 2.14130 A15 1.96611 0.00000 -0.00000 0.00001 0.00000 1.96612 A16 1.87670 0.00000 0.00000 0.00001 0.00001 1.87672 A17 1.90433 -0.00000 -0.00000 -0.00001 -0.00001 1.90432 A18 1.91813 -0.00000 -0.00000 -0.00000 -0.00000 1.91813 A19 1.88415 -0.00000 -0.00000 -0.00001 -0.00001 1.88414 A20 1.91422 0.00000 0.00000 0.00001 0.00001 1.91423 A21 1.83066 0.00000 0.00000 0.00002 0.00002 1.83068 A22 1.95402 -0.00000 0.00000 -0.00000 0.00000 1.95402 A23 1.95488 0.00000 0.00000 0.00001 0.00001 1.95490 A24 1.93594 0.00000 -0.00000 -0.00000 -0.00000 1.93593 A25 1.92355 0.00000 -0.00000 -0.00001 -0.00001 1.92354 A26 1.86608 -0.00000 -0.00000 -0.00002 -0.00002 1.86606 A27 2.09743 -0.00000 0.00000 -0.00001 -0.00001 2.09743 A28 2.12909 -0.00000 -0.00000 -0.00001 -0.00001 2.12908 A29 2.05560 0.00000 0.00000 0.00001 0.00002 2.05562 A30 2.07353 -0.00000 -0.00000 -0.00001 -0.00002 2.07352 A31 2.13544 0.00000 0.00000 0.00002 0.00003 2.13546 A32 2.07310 -0.00000 -0.00000 -0.00001 -0.00001 2.07308 A33 2.06217 -0.00000 0.00000 -0.00001 -0.00001 2.06217 A34 2.08780 -0.00000 -0.00000 -0.00001 -0.00001 2.08779 A35 2.13228 0.00000 0.00000 0.00001 0.00001 2.13229 A36 2.07505 -0.00000 -0.00000 -0.00001 -0.00001 2.07504 A37 2.06376 0.00000 0.00000 0.00002 0.00002 2.06378 A38 2.14336 -0.00000 -0.00000 -0.00001 -0.00001 2.14334 A39 2.07185 0.00000 0.00000 0.00001 0.00001 2.07186 A40 2.04384 0.00000 0.00000 0.00001 0.00001 2.04385 A41 2.08346 0.00000 0.00000 0.00001 0.00001 2.08347 A42 2.15523 -0.00000 -0.00000 -0.00001 -0.00002 2.15522 A43 2.23718 0.00000 -0.00000 0.00001 0.00000 2.23718 A44 2.03567 0.00000 0.00000 0.00001 0.00001 2.03568 A45 2.01034 -0.00000 0.00000 -0.00001 -0.00001 2.01033 A46 1.96165 -0.00000 0.00000 -0.00000 -0.00000 1.96165 A47 2.19344 0.00000 -0.00000 0.00001 0.00001 2.19345 A48 2.12704 0.00000 -0.00000 -0.00001 -0.00001 2.12704 A49 1.95360 -0.00000 -0.00000 -0.00001 -0.00001 1.95359 A50 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A51 2.23103 0.00000 0.00000 0.00001 0.00001 2.23104 A52 1.99525 -0.00000 0.00000 -0.00000 -0.00000 1.99525 A53 2.10061 -0.00000 -0.00000 -0.00000 -0.00001 2.10060 A54 2.18729 0.00000 -0.00000 0.00001 0.00001 2.18730 A55 2.12194 0.00000 -0.00000 0.00000 0.00000 2.12194 A56 2.08334 0.00000 0.00000 0.00000 0.00000 2.08334 A57 2.07791 -0.00000 -0.00000 -0.00000 -0.00000 2.07790 A58 2.10634 0.00000 0.00000 0.00000 0.00000 2.10634 A59 2.10831 -0.00000 -0.00000 -0.00000 -0.00000 2.10831 A60 2.06853 -0.00000 0.00000 -0.00000 -0.00000 2.06852 A61 2.09064 -0.00000 0.00000 -0.00000 -0.00000 2.09064 A62 2.09814 0.00000 -0.00000 0.00000 0.00000 2.09814 A63 2.09441 0.00000 -0.00000 0.00000 0.00000 2.09441 A64 2.09431 0.00000 -0.00000 -0.00000 -0.00000 2.09431 A65 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A66 2.09496 -0.00000 0.00000 -0.00000 -0.00000 2.09496 A67 2.09014 0.00000 0.00000 0.00000 0.00000 2.09015 A68 2.09368 -0.00000 -0.00000 -0.00000 -0.00000 2.09368 A69 2.09936 -0.00000 -0.00000 -0.00000 -0.00000 2.09936 A70 2.10703 -0.00000 -0.00000 -0.00000 -0.00000 2.10703 A71 2.08038 0.00000 0.00000 0.00000 0.00000 2.08038 A72 2.09577 -0.00000 0.00000 -0.00000 -0.00000 2.09577 A73 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 A74 3.14135 0.00000 -0.00005 0.00008 0.00003 3.14138 D1 -0.00687 0.00000 -0.00001 0.00009 0.00009 -0.00678 D2 3.08607 0.00000 -0.00000 0.00006 0.00006 3.08613 D3 0.00162 -0.00000 0.00001 -0.00009 -0.00009 0.00153 D4 3.13715 0.00000 0.00000 0.00000 0.00001 3.13716 D5 -2.91228 0.00000 -0.00002 0.00006 0.00004 -2.91224 D6 -0.81144 0.00000 -0.00002 0.00007 0.00005 -0.81139 D7 1.28454 -0.00000 -0.00002 0.00004 0.00003 1.28457 D8 0.00208 -0.00000 -0.00001 -0.00008 -0.00008 0.00200 D9 3.13618 0.00000 0.00000 0.00002 0.00002 3.13620 D10 -0.00401 0.00000 0.00001 0.00001 0.00002 -0.00399 D11 3.13780 0.00000 0.00000 0.00003 0.00003 3.13783 D12 -0.00315 -0.00000 -0.00000 -0.00009 -0.00009 -0.00324 D13 -3.12102 -0.00000 -0.00000 -0.00004 -0.00004 -3.12106 D14 0.00064 0.00000 0.00001 0.00011 0.00011 0.00076 D15 -3.13359 0.00000 -0.00000 0.00001 0.00001 -3.13359 D16 0.00474 0.00000 -0.00000 0.00005 0.00005 0.00479 D17 -3.13705 0.00000 0.00000 0.00003 0.00003 -3.13702 D18 3.12006 0.00000 -0.00000 -0.00001 -0.00001 3.12005 D19 -0.02173 -0.00000 0.00000 -0.00003 -0.00003 -0.02176 D20 1.78898 -0.00000 0.00000 -0.00010 -0.00010 1.78888 D21 -0.32701 -0.00000 0.00000 -0.00011 -0.00011 -0.32712 D22 -2.40203 -0.00000 -0.00000 -0.00012 -0.00012 -2.40215 D23 -1.32370 0.00000 0.00000 -0.00003 -0.00003 -1.32373 D24 2.84350 -0.00000 0.00000 -0.00004 -0.00004 2.84345 D25 0.76848 -0.00000 -0.00000 -0.00005 -0.00005 0.76842 D26 0.01045 -0.00000 0.00001 -0.00007 -0.00007 0.01038 D27 -3.08461 -0.00000 0.00000 -0.00004 -0.00004 -3.08465 D28 -0.00939 -0.00000 -0.00000 0.00000 -0.00000 -0.00939 D29 3.14059 0.00000 -0.00000 0.00002 0.00002 3.14061 D30 1.13024 -0.00000 -0.00000 -0.00010 -0.00010 1.13014 D31 -0.98256 -0.00000 -0.00001 -0.00011 -0.00012 -0.98267 D32 -3.04574 0.00000 -0.00000 -0.00008 -0.00008 -3.04582 D33 -3.06073 -0.00000 -0.00000 -0.00008 -0.00008 -3.06081 D34 1.10966 -0.00000 -0.00001 -0.00009 -0.00010 1.10956 D35 -0.95353 0.00000 -0.00000 -0.00006 -0.00006 -0.95359 D36 -0.97356 -0.00000 0.00000 -0.00008 -0.00008 -0.97364 D37 -3.08635 -0.00000 -0.00001 -0.00009 -0.00009 -3.08645 D38 1.13365 0.00000 0.00000 -0.00006 -0.00006 1.13359 D39 -0.03753 -0.00000 -0.00001 0.00003 0.00002 -0.03751 D40 -3.12852 -0.00000 -0.00000 -0.00001 -0.00002 -3.12853 D41 2.00083 0.00000 -0.00000 0.00005 0.00005 2.00088 D42 -1.09015 -0.00000 0.00000 0.00001 0.00001 -1.09014 D43 -2.18463 0.00000 -0.00001 0.00003 0.00002 -2.18461 D44 1.00757 -0.00000 -0.00000 -0.00001 -0.00002 1.00755 D45 0.12779 0.00000 -0.00001 -0.00002 -0.00003 0.12776 D46 -3.01569 0.00000 -0.00000 0.00000 -0.00000 -3.01570 D47 -1.90319 -0.00000 -0.00001 -0.00005 -0.00006 -1.90326 D48 1.23651 -0.00000 -0.00001 -0.00003 -0.00003 1.23648 D49 2.27435 -0.00000 -0.00000 -0.00003 -0.00004 2.27432 D50 -0.86913 -0.00000 -0.00000 -0.00001 -0.00001 -0.86914 D51 -3.11217 -0.00000 0.00000 -0.00002 -0.00002 -3.11219 D52 -0.02206 -0.00000 -0.00000 -0.00006 -0.00006 -0.02212 D53 -0.01908 0.00000 -0.00000 0.00002 0.00002 -0.01907 D54 3.07102 -0.00000 -0.00001 -0.00002 -0.00002 3.07100 D55 0.04796 -0.00000 -0.00000 -0.00001 -0.00001 0.04795 D56 -3.13264 0.00000 -0.00001 0.00005 0.00004 -3.13260 D57 -3.04419 -0.00000 0.00000 -0.00005 -0.00005 -3.04424 D58 0.05839 -0.00000 -0.00000 0.00001 0.00001 0.05840 D59 -3.14070 0.00000 0.00000 0.00003 0.00003 -3.14067 D60 -0.04555 -0.00000 0.00000 -0.00002 -0.00002 -0.04557 D61 0.05051 0.00000 0.00001 0.00006 0.00007 0.05058 D62 -3.13752 -0.00000 0.00001 0.00001 0.00002 -3.13750 D63 -3.11538 -0.00000 -0.00000 -0.00005 -0.00005 -3.11544 D64 0.07335 -0.00000 -0.00000 -0.00001 -0.00001 0.07334 D65 0.07331 -0.00000 -0.00000 -0.00000 -0.00000 0.07331 D66 -3.02114 0.00000 -0.00000 0.00004 0.00004 -3.02110 D67 -0.03432 0.00000 -0.00000 0.00003 0.00003 -0.03430 D68 3.05786 -0.00000 -0.00000 -0.00001 -0.00001 3.05784 D69 3.07051 0.00000 -0.00000 0.00003 0.00003 3.07054 D70 -0.03123 -0.00000 0.00000 -0.00003 -0.00003 -0.03126 D71 0.06429 0.00000 0.00000 0.00009 0.00009 0.06438 D72 -3.13028 0.00000 0.00001 0.00005 0.00006 -3.13022 D73 -3.07544 0.00000 -0.00000 0.00006 0.00006 -3.07538 D74 0.01318 0.00000 0.00000 0.00003 0.00003 0.01321 D75 0.00398 0.00000 -0.00000 0.00007 0.00007 0.00405 D76 3.13671 0.00000 -0.00000 0.00006 0.00005 3.13676 D77 -3.13098 -0.00000 -0.00000 -0.00003 -0.00003 -3.13101 D78 0.00175 -0.00000 -0.00000 -0.00005 -0.00005 0.00170 D79 -3.08690 -0.00000 -0.00000 -0.00025 -0.00026 -3.08716 D80 0.05467 -0.00000 -0.00000 -0.00025 -0.00025 0.05442 D81 0.06406 -0.00000 -0.00000 -0.00023 -0.00024 0.06382 D82 -3.07756 -0.00000 -0.00000 -0.00023 -0.00023 -3.07779 D83 -3.13942 -0.00000 0.00000 0.00000 0.00000 -3.13941 D84 0.00678 -0.00000 0.00000 -0.00002 -0.00002 0.00677 D85 0.00221 -0.00000 -0.00000 -0.00001 -0.00001 0.00220 D86 -3.13478 -0.00000 -0.00000 -0.00003 -0.00003 -3.13481 D87 3.13957 -0.00000 -0.00000 -0.00000 -0.00000 3.13956 D88 -0.00083 -0.00000 -0.00000 -0.00001 -0.00001 -0.00084 D89 -0.00205 0.00000 0.00000 0.00001 0.00001 -0.00205 D90 3.14073 0.00000 0.00000 0.00000 0.00000 3.14074 D91 -0.00074 0.00000 -0.00000 0.00001 0.00000 -0.00073 D92 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D93 3.13635 0.00000 -0.00000 0.00002 0.00002 3.13638 D94 -0.00374 0.00000 0.00000 0.00002 0.00002 -0.00373 D95 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D96 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D97 3.13919 0.00000 0.00000 0.00000 0.00001 3.13919 D98 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D99 0.00106 0.00000 -0.00000 0.00000 -0.00000 0.00106 D100 -3.14106 0.00000 -0.00000 0.00000 0.00000 -3.14106 D101 -3.14095 0.00000 -0.00000 0.00000 0.00000 -3.14095 D102 0.00010 0.00000 -0.00000 0.00000 0.00000 0.00010 D103 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D104 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.14062 -0.00000 -0.00000 -0.00000 -0.00000 -3.14062 D106 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001126 0.000006 NO RMS Displacement 0.000205 0.000004 NO Predicted change in Energy=-3.451661D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174243 5.334231 7.729145 2 9 0 -0.349161 7.451205 1.365526 3 9 0 2.903141 10.173520 4.808977 4 8 0 2.668943 5.922811 5.013944 5 1 0 1.720606 5.727493 4.968896 6 7 0 5.256395 6.048562 1.668539 7 7 0 4.961242 8.129080 2.529108 8 7 0 4.756552 7.179321 3.486352 9 7 0 1.852808 7.721066 8.754192 10 7 0 -0.049303 9.150984 16.000277 11 6 0 5.256966 7.398237 1.465281 12 6 0 4.934304 5.951349 2.949680 13 6 0 4.376378 7.546893 4.836294 14 6 0 2.857330 7.325619 5.113954 15 6 0 1.977360 8.111752 4.077281 16 6 0 1.169583 7.415639 3.167753 17 6 0 0.429596 8.138748 2.239518 18 6 0 0.423630 9.536912 2.218530 19 6 0 1.249538 10.224633 3.097850 20 6 0 2.011483 9.506965 3.983676 21 6 0 2.501437 7.840601 6.461774 22 6 0 2.168446 7.118029 7.591932 23 6 0 1.758388 5.492877 9.363045 24 6 0 1.629462 6.843033 9.744572 25 6 0 1.271408 7.317490 11.095094 26 6 0 1.095316 6.424799 12.166037 27 6 0 0.755766 6.891550 13.429293 28 6 0 0.586777 8.270067 13.641864 29 6 0 0.762492 9.172036 12.577842 30 6 0 1.101573 8.695115 11.319455 31 6 0 0.235903 8.755937 14.943304 32 1 0 5.487222 7.853645 0.511744 33 1 0 4.819885 5.042833 3.521761 34 1 0 1.137105 6.334143 3.131608 35 1 0 -0.265267 10.039507 1.540271 36 1 0 2.501296 8.917529 6.586137 37 1 0 1.619105 4.614339 9.977015 38 1 0 1.225361 5.357877 12.026275 39 1 0 0.622500 6.196241 14.250100 40 1 0 0.632433 10.235647 12.742634 41 1 0 1.237533 9.385337 10.495777 42 1 0 4.628736 8.595304 4.973505 43 1 0 4.940491 6.937043 5.545189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165528 0.000000 3 F 5.698893 5.463133 0.000000 4 O 2.821962 4.975530 4.262087 0.000000 5 H 2.824786 4.498821 4.603381 0.969289 0.000000 6 N 6.836730 5.786319 5.693455 4.231130 4.847396 7 N 6.528317 5.478487 3.689622 4.036913 4.714011 8 N 5.298488 5.535353 3.761608 2.875842 3.677324 9 N 2.617446 7.714524 4.762610 4.229568 4.280219 10 N 9.376747 14.736183 11.619281 11.769004 11.685214 11 C 7.280061 5.607265 4.941962 4.633331 5.250957 12 C 5.553562 5.716128 5.040767 3.064941 3.801999 13 C 4.256037 5.863967 3.011701 2.363162 3.221944 14 C 3.357299 4.934377 2.864550 1.418930 1.966517 15 C 4.592330 3.633543 2.375571 2.479332 2.558435 16 C 5.113501 2.357090 3.647568 2.808031 2.529343 17 C 6.406646 1.357586 4.106196 4.197915 3.863982 18 C 7.148010 2.382225 3.641932 5.090923 4.874252 19 C 6.798529 3.639875 2.380120 4.918516 4.893565 20 C 5.609522 4.080870 1.385811 3.786801 3.916589 21 C 2.827574 5.852288 2.887146 2.408773 2.702518 22 C 1.789077 6.724395 4.197694 2.885318 3.002410 23 C 1.693438 8.499242 6.630114 4.464149 4.400570 24 C 2.575892 8.630947 6.088884 4.930129 4.905081 25 C 4.009743 9.864513 7.094697 6.393639 6.345090 26 C 4.694618 10.944911 8.452661 7.340350 7.257828 27 C 6.076924 12.127182 9.470607 8.684284 8.594432 28 C 6.789656 12.339165 9.327838 9.180742 9.108821 29 C 6.342843 11.397942 8.120383 8.450122 8.407075 30 C 5.033537 10.135712 6.915031 7.064120 7.037015 31 C 8.216406 13.652863 10.574889 10.608415 10.529227 32 H 8.331516 5.912214 5.524990 5.651604 6.210807 33 H 4.978595 6.096609 5.626258 2.761798 3.488337 34 H 4.817969 2.564344 4.546787 2.461485 2.020921 35 H 8.148189 2.595550 4.554251 6.133773 5.855990 36 H 3.775375 6.126173 2.212982 3.386478 3.660775 37 H 2.424736 9.277910 7.698172 5.238924 5.131342 38 H 4.400712 10.977828 8.837123 7.181634 7.084383 39 H 6.758241 12.981961 10.495469 9.464104 9.357687 40 H 7.178867 11.753946 8.252447 9.081882 9.051993 41 H 4.994311 9.466782 5.977891 6.639918 6.645269 42 H 4.924702 6.253474 2.344251 3.314309 4.084310 43 H 3.871795 6.761240 3.894558 2.543781 3.487519 6 7 8 9 10 6 N 0.000000 7 N 2.270738 0.000000 8 N 2.198386 1.363911 0.000000 9 N 8.036675 6.969972 6.039483 0.000000 10 N 15.594043 14.409102 13.549244 7.626823 0.000000 11 C 1.364895 1.324127 2.093577 8.051133 15.572242 12 C 1.324581 2.218134 1.351861 6.805871 14.331507 13 C 3.613045 2.450329 1.449823 4.663546 12.115869 14 C 4.388310 3.428326 2.505501 3.796943 11.414574 15 C 4.561892 3.361650 2.990407 4.694854 12.138583 16 C 4.562738 3.910695 3.608836 5.636345 13.006567 17 C 5.290830 4.540899 4.604089 6.681390 13.806247 18 C 5.985541 4.761131 5.093115 6.932152 13.795259 19 C 5.961326 4.300181 4.660902 6.214981 13.012007 20 C 5.277297 3.565867 3.633271 5.096316 12.197223 21 C 5.811738 4.647550 3.791566 2.385412 9.960242 22 C 6.765040 5.869762 4.853641 1.346896 8.930374 23 C 8.470552 7.994406 6.809450 2.311805 7.791171 24 C 8.888653 8.050938 7.004078 1.342266 6.875953 25 C 10.312625 9.362140 8.370082 2.445551 5.400629 26 C 11.298390 10.522374 9.450445 3.727572 4.841862 27 C 12.620683 11.748682 10.721529 4.873209 3.516125 28 C 13.042275 11.943582 11.032279 5.078737 2.596676 29 C 12.205087 10.940490 10.128111 4.232541 3.517458 30 C 10.835450 9.617049 8.775763 2.844943 4.841737 31 C 14.448342 13.297895 12.417074 6.480003 1.163872 32 H 2.156335 2.102922 3.136381 9.009134 16.499420 33 H 2.153245 3.245036 2.137720 6.584437 14.010684 34 H 4.380717 4.267180 3.733707 5.835172 13.226670 35 H 6.814165 5.651895 6.098078 7.867787 14.488888 36 H 6.324896 4.809622 4.209063 2.559790 9.756336 37 H 9.182464 8.887890 7.651890 3.346888 7.722980 38 H 11.135932 10.575091 9.418984 4.084712 5.639603 39 H 13.408596 12.646825 11.572169 5.834702 3.499278 40 H 12.710165 11.291250 10.584340 4.870329 3.500499 41 H 10.256971 8.883243 8.147518 2.486259 5.657772 42 H 4.219318 2.510577 2.057418 4.771129 11.990936 43 H 3.989688 3.243166 2.081189 4.521745 11.794424 11 12 13 14 15 11 C 0.000000 12 C 2.097865 0.000000 13 C 3.487300 2.533053 0.000000 14 C 4.367647 3.299472 1.559988 0.000000 15 C 4.252936 3.831754 2.578847 1.570683 0.000000 16 C 4.427800 4.045346 3.617290 2.577653 1.401541 17 C 4.944825 5.057809 4.761368 3.849345 2.402847 18 C 5.338769 5.808358 5.141700 4.381346 2.810714 19 C 5.168489 5.644503 4.468737 3.879942 2.439933 20 C 4.617597 4.717461 3.187721 2.598318 1.398765 21 C 5.723073 4.671501 2.498770 1.486097 2.456417 22 C 6.866827 5.528256 3.557025 2.580316 3.657427 23 C 8.845627 7.171324 5.618214 4.756195 5.903030 24 C 9.056142 7.608393 5.668524 4.814892 5.817979 25 C 10.422307 9.034983 6.990425 6.187831 7.097811 26 C 11.522721 9.995160 8.108613 7.324484 8.309741 27 C 12.792776 11.321062 9.347617 8.587774 9.510064 28 C 13.070575 11.772860 9.613642 8.875396 9.666439 29 C 12.117577 10.976263 8.696714 7.969143 8.652147 30 C 10.772833 9.605791 7.353512 6.592909 7.318225 31 C 14.446852 13.182856 10.988947 10.272965 11.023525 32 H 1.081502 3.141335 4.475467 5.326864 5.009871 33 H 3.157226 1.079708 2.862693 3.405556 4.219812 34 H 4.569705 3.820779 3.856113 2.805690 2.181793 35 H 6.121844 6.762766 6.214640 5.466901 3.896412 36 H 6.010418 5.285979 2.908010 2.197330 2.686661 37 H 9.666113 7.884261 6.529122 5.703824 6.867831 38 H 11.487015 9.823087 8.149633 7.369906 8.446055 39 H 13.651910 12.097566 10.224265 9.473074 10.439879 40 H 12.514627 11.522294 9.151871 8.462576 9.022644 41 H 10.082374 9.077553 6.727702 5.985834 6.585322 42 H 3.759691 3.343612 1.087050 2.183966 2.840218 43 H 4.118071 2.776383 1.092096 2.162525 3.509251 16 17 18 19 20 16 C 0.000000 17 C 1.389996 0.000000 18 C 2.440752 1.398334 0.000000 19 C 2.811001 2.399991 1.388628 0.000000 20 C 2.397534 2.723320 2.374429 1.371238 0.000000 21 C 3.578408 4.712628 5.019948 4.308926 3.026184 22 C 4.545290 5.719598 6.145635 5.540049 4.330261 23 C 6.513474 7.714335 8.317445 7.867726 6.716738 24 C 6.617698 7.710019 8.084079 7.467160 6.358491 25 C 7.928603 8.933328 9.189013 8.509281 7.477552 26 C 9.052978 10.095375 10.444583 9.833338 8.791482 27 C 10.283245 11.263790 11.523431 10.867012 9.881139 28 C 10.525052 11.404186 11.494524 10.744105 9.840747 29 C 9.581255 10.395165 10.371274 9.550677 8.690907 30 C 8.251784 9.121752 9.164883 8.363977 7.436444 31 C 11.888303 12.720245 12.750100 11.979119 11.127901 32 H 5.088049 5.352202 5.602363 5.501591 5.183487 33 H 4.368093 5.522995 6.420453 6.306991 5.294238 34 H 1.082587 2.133774 3.405949 3.892261 3.399611 35 H 3.404728 2.141183 1.089594 2.180586 3.381925 36 H 3.964150 4.877657 4.876098 3.929830 2.712961 37 H 7.376679 8.585176 9.265796 8.884530 7.746732 38 H 9.094554 10.205249 10.691070 10.168710 9.083849 39 H 11.162645 12.168181 12.488327 11.874080 10.876103 40 H 9.995966 10.712310 10.549341 9.664512 8.896747 41 H 7.588430 8.388836 8.318548 7.445394 6.559059 42 H 4.076529 5.031492 5.114630 4.194255 2.942941 43 H 4.483414 5.720116 6.182881 5.515510 4.197846 21 22 23 24 25 21 C 0.000000 22 C 1.382118 0.000000 23 C 3.805431 2.438465 0.000000 24 C 3.540092 2.236066 1.408938 0.000000 25 C 4.822268 3.621686 2.562490 1.475541 0.000000 26 C 6.043203 4.749171 3.027361 2.514702 1.405285 27 C 7.245301 6.010137 4.415418 3.787197 2.428126 28 C 7.443390 6.358502 5.233904 4.279311 2.803954 29 C 6.496379 5.572697 4.986275 3.768728 2.428349 30 C 5.127074 4.185672 3.809630 2.487797 1.406070 31 C 8.826485 7.775612 6.641145 5.712094 4.236758 32 H 6.657172 7.853946 9.890549 10.057275 11.404729 33 H 4.674011 5.282315 6.610287 7.221004 8.667244 34 H 3.901387 4.644634 6.318585 6.650765 8.025093 35 H 6.058962 7.147068 9.271613 9.006553 10.053128 36 H 1.084085 2.088208 4.471171 3.878059 4.939984 37 H 4.852236 3.501266 1.080827 2.240806 2.945848 38 H 6.225429 4.863224 2.719400 2.752299 2.170092 39 H 8.178774 6.897162 5.066386 4.661769 3.410622 40 H 6.977007 6.213583 5.931549 4.635976 3.411498 41 H 4.500761 3.799948 4.087251 2.679781 2.153212 42 H 2.703688 3.884782 6.093605 5.901626 7.097769 43 H 2.757812 3.450528 5.175656 5.348511 6.663959 26 27 28 29 30 26 C 0.000000 27 C 1.388872 0.000000 28 C 2.416959 1.405010 0.000000 29 C 2.797796 2.434261 1.405903 0.000000 30 C 2.423030 2.797114 2.416456 1.387792 0.000000 31 C 3.726393 2.457320 1.432804 2.458829 3.726307 32 H 12.536068 13.790409 14.020978 13.025052 11.693957 33 H 9.513452 10.867107 11.434628 10.748273 9.379181 34 H 9.034981 10.319808 10.701221 9.870426 8.521519 35 H 11.305937 12.341028 12.259912 11.119207 9.965344 36 H 6.271027 7.347125 7.339473 6.244097 4.940951 37 H 2.888588 4.224840 5.278368 5.317019 4.326976 38 H 1.083867 2.130993 3.390983 3.881530 3.413513 39 H 2.149211 1.083946 2.161477 3.416343 3.881051 40 H 3.881918 3.416094 2.161991 1.084132 2.149132 41 H 3.402173 3.880282 3.400760 2.146196 1.083207 42 H 8.302330 9.455318 9.569936 8.550229 7.260987 43 H 7.673552 8.925978 9.289129 8.479922 7.153339 31 32 33 34 35 31 C 0.000000 32 H 15.383771 0.000000 33 H 12.855025 4.172075 0.000000 34 H 12.091046 5.300575 3.922062 0.000000 35 H 13.473678 6.239149 7.399447 4.269511 0.000000 36 H 8.660275 6.851705 5.457062 4.524232 5.862889 37 H 6.612874 10.725987 7.217957 7.074577 10.205976 38 H 4.586381 12.529036 9.238323 8.948518 11.579979 39 H 2.679932 14.668160 11.577808 11.131248 13.307838 40 H 2.681367 13.373017 11.380886 10.385001 11.239985 41 H 4.602162 10.958415 8.962560 7.971879 9.104254 42 H 10.895856 4.603734 3.842414 4.549387 6.150128 43 H 10.666118 5.145352 2.774318 4.544734 7.263922 36 37 38 39 40 36 H 0.000000 37 H 5.549212 0.000000 38 H 6.625272 2.215254 0.000000 39 H 8.346952 4.664214 2.451875 0.000000 40 H 6.567537 6.342025 4.965619 4.311538 0.000000 41 H 4.135363 4.814264 4.308480 4.964226 2.477406 42 H 2.688943 7.066900 8.473811 10.385598 8.889350 43 H 3.309919 6.005634 7.635471 9.745219 9.013510 41 42 43 41 H 0.000000 42 H 6.528393 0.000000 43 H 6.649388 1.781529 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099902 0.0578077 0.0546152 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7080743746 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41437.chk" B after Tr= 0.000241 -0.000127 0.000076 Rot= 1.000000 0.000002 -0.000001 -0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 1707 176. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2928 230. Error on total polarization charges = 0.01040 SCF Done: E(RB3LYP) = -1754.75204971 A.U. after 6 cycles NFock= 6 Conv=0.85D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005391 0.000001623 -0.000002961 2 9 -0.000001538 0.000001604 -0.000000595 3 9 -0.000000073 0.000000988 -0.000001477 4 8 -0.000002527 0.000004135 0.000000451 5 1 0.000001476 0.000001370 0.000000493 6 7 0.000003955 0.000001360 0.000001748 7 7 0.000009492 -0.000001374 0.000002143 8 7 -0.000005177 -0.000000387 -0.000001137 9 7 -0.000002031 -0.000000288 -0.000001125 10 7 0.000001255 -0.000000292 0.000002160 11 6 -0.000010733 -0.000001076 -0.000006184 12 6 -0.000000880 -0.000001405 0.000001054 13 6 0.000000395 -0.000002494 -0.000001225 14 6 0.000001126 -0.000004225 0.000000928 15 6 -0.000003272 0.000003769 -0.000003355 16 6 -0.000000058 0.000001151 0.000000887 17 6 0.000000640 0.000000629 0.000001436 18 6 0.000000462 0.000004358 0.000000659 19 6 0.000001243 0.000000781 0.000000309 20 6 0.000000923 -0.000000002 0.000002833 21 6 -0.000000421 0.000001340 0.000000238 22 6 0.000001822 -0.000002278 0.000000414 23 6 0.000003739 0.000000911 0.000003451 24 6 -0.000002452 -0.000002315 -0.000002147 25 6 0.000000221 -0.000000568 0.000000255 26 6 -0.000000949 -0.000001027 0.000000032 27 6 0.000000344 -0.000001779 0.000001007 28 6 0.000000543 0.000000126 0.000001644 29 6 0.000001276 0.000000060 0.000000638 30 6 0.000002603 -0.000000123 0.000000795 31 6 0.000002748 -0.000001529 -0.000002364 32 1 -0.000000533 -0.000000099 -0.000000083 33 1 -0.000001432 -0.000000247 -0.000001283 34 1 -0.000000734 0.000001821 0.000000369 35 1 0.000001431 0.000002062 0.000001310 36 1 0.000001186 -0.000001144 0.000000275 37 1 -0.000000174 -0.000000285 -0.000001209 38 1 -0.000001462 0.000000565 -0.000000033 39 1 0.000000143 -0.000000242 -0.000000587 40 1 0.000002273 -0.000000972 0.000000540 41 1 0.000001305 -0.000000539 0.000000601 42 1 0.000000117 -0.000002704 0.000000273 43 1 -0.000000880 -0.000001261 -0.000001175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010733 RMS 0.000002199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005221 RMS 0.000001229 Search for a local minimum. Step number 14 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 DE= -3.04D-09 DEPred=-3.45D-09 R= 8.81D-01 Trust test= 8.81D-01 RLast= 6.98D-04 DXMaxT set to 1.34D-01 ITU= 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00244 0.00312 0.00796 0.00972 0.01089 Eigenvalues --- 0.01163 0.01459 0.01492 0.01605 0.01731 Eigenvalues --- 0.01739 0.01761 0.01935 0.02011 0.02017 Eigenvalues --- 0.02019 0.02075 0.02084 0.02098 0.02127 Eigenvalues --- 0.02129 0.02143 0.02161 0.02165 0.02198 Eigenvalues --- 0.02231 0.02245 0.02300 0.02350 0.02407 Eigenvalues --- 0.02444 0.02454 0.03378 0.03843 0.04639 Eigenvalues --- 0.05483 0.06108 0.06645 0.06898 0.07668 Eigenvalues --- 0.07937 0.08264 0.09407 0.12030 0.12890 Eigenvalues --- 0.15662 0.15711 0.15907 0.16000 0.16000 Eigenvalues --- 0.16004 0.16006 0.16010 0.16076 0.16105 Eigenvalues --- 0.16220 0.17878 0.20087 0.21192 0.22032 Eigenvalues --- 0.22418 0.23003 0.23086 0.23643 0.23745 Eigenvalues --- 0.23898 0.24045 0.24264 0.24753 0.24967 Eigenvalues --- 0.25014 0.25087 0.25125 0.25719 0.25781 Eigenvalues --- 0.26513 0.27344 0.31211 0.32805 0.33544 Eigenvalues --- 0.34363 0.34745 0.35000 0.35080 0.35307 Eigenvalues --- 0.35366 0.35394 0.35521 0.35555 0.35660 Eigenvalues --- 0.35877 0.35944 0.36095 0.37927 0.38555 Eigenvalues --- 0.38904 0.39544 0.40776 0.41176 0.41912 Eigenvalues --- 0.42487 0.43295 0.44329 0.44775 0.44897 Eigenvalues --- 0.45319 0.45848 0.46136 0.46170 0.47697 Eigenvalues --- 0.48177 0.49624 0.50507 0.50716 0.52117 Eigenvalues --- 0.52503 0.53301 0.54090 0.54521 0.55408 Eigenvalues --- 0.58742 0.64689 1.25833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.92762217D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.26212 -1.26212 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00040256 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38087 -0.00000 -0.00002 -0.00001 -0.00003 3.38083 R2 3.20013 0.00000 0.00002 -0.00000 0.00002 3.20015 R3 2.56547 0.00000 0.00000 0.00000 0.00000 2.56547 R4 2.61880 -0.00000 -0.00003 -0.00001 -0.00004 2.61877 R5 1.83169 -0.00000 0.00001 -0.00000 0.00001 1.83170 R6 2.68139 -0.00000 -0.00001 -0.00001 -0.00002 2.68137 R7 2.57928 -0.00000 -0.00001 0.00000 -0.00001 2.57927 R8 2.50310 0.00000 0.00000 0.00000 0.00001 2.50310 R9 2.57742 0.00000 -0.00001 0.00000 -0.00001 2.57741 R10 2.50224 0.00000 0.00000 -0.00000 0.00000 2.50224 R11 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R12 2.73977 0.00000 0.00000 0.00000 0.00000 2.73977 R13 2.54527 0.00000 0.00000 0.00000 0.00001 2.54527 R14 2.53652 0.00000 0.00001 0.00000 0.00001 2.53652 R15 2.19940 0.00000 -0.00000 0.00000 -0.00000 2.19940 R16 2.04374 -0.00000 -0.00000 0.00000 0.00000 2.04374 R17 2.04035 -0.00000 -0.00000 0.00000 -0.00000 2.04035 R18 2.94795 0.00000 0.00001 0.00000 0.00002 2.94796 R19 2.05423 -0.00000 0.00000 -0.00000 0.00000 2.05423 R20 2.06376 -0.00000 0.00000 0.00000 0.00000 2.06377 R21 2.96816 0.00000 0.00003 -0.00000 0.00002 2.96818 R22 2.80832 0.00000 -0.00001 -0.00000 -0.00001 2.80830 R23 2.64853 -0.00000 0.00001 -0.00000 0.00001 2.64854 R24 2.64328 0.00000 -0.00001 0.00000 -0.00001 2.64328 R25 2.62671 -0.00000 -0.00000 0.00000 -0.00000 2.62671 R26 2.04579 -0.00000 0.00000 0.00000 0.00000 2.04579 R27 2.64247 0.00000 -0.00000 -0.00000 -0.00001 2.64246 R28 2.62413 -0.00000 -0.00001 0.00000 -0.00000 2.62412 R29 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R30 2.59127 -0.00000 0.00001 0.00000 0.00002 2.59128 R31 2.61182 0.00000 0.00001 0.00000 0.00001 2.61183 R32 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04863 R33 2.66251 -0.00000 0.00000 0.00000 0.00001 2.66251 R34 2.04247 -0.00000 0.00000 0.00000 0.00000 2.04247 R35 2.78837 0.00000 0.00000 -0.00000 0.00000 2.78837 R36 2.65560 0.00000 0.00001 -0.00000 0.00001 2.65561 R37 2.65709 -0.00000 0.00001 -0.00000 0.00000 2.65709 R38 2.62459 0.00000 -0.00001 0.00000 -0.00001 2.62458 R39 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R40 2.65508 0.00000 0.00000 -0.00000 -0.00000 2.65508 R41 2.04836 -0.00000 0.00000 -0.00000 0.00000 2.04836 R42 2.65677 -0.00000 -0.00000 -0.00000 -0.00000 2.65677 R43 2.70761 -0.00000 0.00001 0.00000 0.00001 2.70761 R44 2.62255 0.00000 -0.00000 0.00000 -0.00000 2.62255 R45 2.04871 -0.00000 0.00000 -0.00000 0.00000 2.04871 R46 2.04696 -0.00000 -0.00000 0.00000 -0.00000 2.04696 A1 1.55059 0.00000 0.00001 0.00000 0.00001 1.55060 A2 1.90963 -0.00000 0.00001 -0.00001 -0.00000 1.90963 A3 1.78924 0.00000 -0.00001 0.00001 -0.00001 1.78923 A4 1.78548 0.00000 -0.00001 0.00000 -0.00001 1.78548 A5 1.91153 -0.00000 0.00000 0.00000 0.00000 1.91154 A6 2.11332 0.00000 0.00001 0.00001 0.00001 2.11333 A7 2.25804 0.00000 -0.00001 -0.00001 -0.00002 2.25803 A8 1.96364 0.00000 0.00001 -0.00000 0.00000 1.96364 A9 2.01092 -0.00000 0.00002 -0.00001 0.00001 2.01093 A10 2.15050 0.00000 -0.00001 0.00000 -0.00001 2.15050 A11 2.12174 0.00000 -0.00001 0.00000 -0.00000 2.12173 A12 1.92759 -0.00000 0.00001 -0.00000 0.00000 1.92759 A13 2.21429 0.00000 -0.00002 0.00000 -0.00002 2.21427 A14 2.14130 0.00000 0.00002 0.00000 0.00002 2.14132 A15 1.96612 0.00000 0.00001 0.00000 0.00001 1.96613 A16 1.87672 -0.00000 0.00002 -0.00000 0.00001 1.87673 A17 1.90432 -0.00000 -0.00002 -0.00000 -0.00002 1.90430 A18 1.91813 -0.00000 -0.00000 -0.00000 -0.00000 1.91813 A19 1.88414 0.00000 -0.00001 0.00001 -0.00001 1.88414 A20 1.91423 0.00000 0.00001 -0.00000 0.00001 1.91424 A21 1.83068 -0.00000 0.00003 -0.00001 0.00002 1.83071 A22 1.95402 0.00000 0.00000 0.00000 0.00001 1.95403 A23 1.95490 -0.00000 0.00002 -0.00001 0.00000 1.95490 A24 1.93593 0.00000 -0.00001 0.00001 0.00000 1.93594 A25 1.92354 0.00000 -0.00001 0.00001 -0.00000 1.92353 A26 1.86606 -0.00000 -0.00003 0.00000 -0.00003 1.86603 A27 2.09743 -0.00001 -0.00001 -0.00000 -0.00001 2.09742 A28 2.12908 0.00000 -0.00001 0.00001 -0.00000 2.12908 A29 2.05562 0.00000 0.00002 -0.00000 0.00002 2.05563 A30 2.07352 0.00000 -0.00002 0.00000 -0.00002 2.07350 A31 2.13546 -0.00000 0.00003 0.00001 0.00004 2.13550 A32 2.07308 0.00000 -0.00001 -0.00001 -0.00002 2.07306 A33 2.06217 0.00000 -0.00001 -0.00000 -0.00001 2.06216 A34 2.08779 0.00000 -0.00001 0.00000 -0.00001 2.08779 A35 2.13229 -0.00000 0.00002 -0.00000 0.00001 2.13231 A36 2.07504 -0.00000 -0.00001 0.00000 -0.00001 2.07504 A37 2.06378 0.00000 0.00002 -0.00000 0.00002 2.06380 A38 2.14334 0.00000 -0.00002 -0.00000 -0.00002 2.14333 A39 2.07186 0.00000 0.00001 -0.00000 0.00001 2.07187 A40 2.04385 0.00000 0.00001 0.00000 0.00002 2.04387 A41 2.08347 -0.00000 0.00001 -0.00000 0.00000 2.08347 A42 2.15522 -0.00000 -0.00002 0.00000 -0.00002 2.15520 A43 2.23718 -0.00000 0.00000 -0.00001 -0.00000 2.23718 A44 2.03568 0.00000 0.00001 0.00001 0.00002 2.03570 A45 2.01033 0.00000 -0.00001 -0.00000 -0.00002 2.01031 A46 1.96165 -0.00000 -0.00000 0.00000 0.00000 1.96165 A47 2.19345 -0.00000 0.00001 0.00000 0.00001 2.19346 A48 2.12704 0.00000 -0.00001 -0.00000 -0.00001 2.12703 A49 1.95359 -0.00000 -0.00001 0.00000 -0.00001 1.95358 A50 2.09853 -0.00000 0.00000 -0.00001 -0.00000 2.09853 A51 2.23104 0.00000 0.00001 0.00001 0.00002 2.23106 A52 1.99525 -0.00000 -0.00000 -0.00000 -0.00000 1.99525 A53 2.10060 -0.00000 -0.00001 -0.00000 -0.00001 2.10059 A54 2.18730 0.00000 0.00001 0.00001 0.00002 2.18731 A55 2.12194 0.00000 0.00000 0.00000 0.00001 2.12194 A56 2.08334 -0.00000 0.00001 -0.00000 0.00000 2.08335 A57 2.07790 -0.00000 -0.00001 -0.00000 -0.00001 2.07789 A58 2.10634 0.00000 0.00000 0.00000 0.00001 2.10635 A59 2.10831 0.00000 -0.00000 0.00000 -0.00000 2.10831 A60 2.06852 -0.00000 -0.00000 -0.00000 -0.00001 2.06852 A61 2.09064 -0.00000 -0.00000 0.00000 0.00000 2.09064 A62 2.09814 0.00000 0.00000 0.00000 0.00000 2.09814 A63 2.09441 0.00000 0.00000 -0.00000 -0.00000 2.09441 A64 2.09431 -0.00000 -0.00000 -0.00000 -0.00000 2.09431 A65 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A66 2.09496 0.00000 -0.00000 0.00000 -0.00000 2.09496 A67 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A68 2.09368 0.00000 -0.00000 -0.00000 -0.00000 2.09368 A69 2.09936 -0.00000 -0.00000 -0.00000 -0.00000 2.09935 A70 2.10703 0.00000 -0.00000 0.00000 0.00000 2.10703 A71 2.08038 -0.00000 0.00000 -0.00000 0.00000 2.08038 A72 2.09577 -0.00000 -0.00000 -0.00000 -0.00000 2.09577 A73 3.14195 -0.00000 0.00001 -0.00000 0.00000 3.14195 A74 3.14138 -0.00000 0.00004 -0.00011 -0.00007 3.14132 D1 -0.00678 -0.00000 0.00011 -0.00019 -0.00008 -0.00686 D2 3.08613 -0.00000 0.00008 -0.00011 -0.00003 3.08609 D3 0.00153 0.00000 -0.00011 0.00020 0.00009 0.00163 D4 3.13716 0.00000 0.00001 0.00007 0.00008 3.13724 D5 -2.91224 -0.00000 0.00005 0.00004 0.00009 -2.91216 D6 -0.81139 0.00000 0.00006 0.00005 0.00011 -0.81128 D7 1.28457 -0.00000 0.00003 0.00004 0.00008 1.28464 D8 0.00200 0.00000 -0.00011 0.00018 0.00008 0.00207 D9 3.13620 -0.00000 0.00003 -0.00003 -0.00001 3.13620 D10 -0.00399 -0.00000 0.00002 -0.00006 -0.00004 -0.00403 D11 3.13783 -0.00000 0.00004 -0.00006 -0.00002 3.13781 D12 -0.00324 0.00000 -0.00012 0.00017 0.00005 -0.00319 D13 -3.12106 0.00000 -0.00005 0.00014 0.00009 -3.12097 D14 0.00076 -0.00001 0.00014 -0.00022 -0.00008 0.00068 D15 -3.13359 -0.00000 0.00001 -0.00001 0.00000 -3.13358 D16 0.00479 -0.00000 0.00006 -0.00007 -0.00001 0.00478 D17 -3.13702 -0.00000 0.00004 -0.00007 -0.00003 -3.13704 D18 3.12005 -0.00000 -0.00001 -0.00004 -0.00005 3.12000 D19 -0.02176 -0.00000 -0.00003 -0.00004 -0.00007 -0.02183 D20 1.78888 -0.00000 -0.00012 -0.00006 -0.00018 1.78870 D21 -0.32712 0.00000 -0.00014 -0.00005 -0.00019 -0.32731 D22 -2.40215 0.00000 -0.00015 -0.00005 -0.00020 -2.40235 D23 -1.32373 -0.00000 -0.00004 -0.00009 -0.00014 -1.32387 D24 2.84345 -0.00000 -0.00006 -0.00009 -0.00015 2.84331 D25 0.76842 -0.00000 -0.00007 -0.00009 -0.00015 0.76827 D26 0.01038 0.00000 -0.00008 0.00012 0.00004 0.01042 D27 -3.08465 0.00000 -0.00005 0.00005 -0.00000 -3.08465 D28 -0.00939 0.00000 -0.00000 0.00003 0.00003 -0.00936 D29 3.14061 -0.00000 0.00002 -0.00003 -0.00001 3.14060 D30 1.13014 0.00000 -0.00013 0.00016 0.00003 1.13016 D31 -0.98267 0.00000 -0.00015 0.00015 0.00000 -0.98267 D32 -3.04582 -0.00000 -0.00010 0.00014 0.00004 -3.04578 D33 -3.06081 0.00000 -0.00010 0.00015 0.00005 -3.06077 D34 1.10956 0.00000 -0.00012 0.00015 0.00002 1.10958 D35 -0.95359 -0.00000 -0.00007 0.00013 0.00006 -0.95353 D36 -0.97364 0.00000 -0.00010 0.00015 0.00005 -0.97358 D37 -3.08645 0.00000 -0.00012 0.00015 0.00003 -3.08642 D38 1.13359 -0.00000 -0.00007 0.00013 0.00006 1.13366 D39 -0.03751 -0.00000 0.00003 -0.00003 -0.00000 -0.03751 D40 -3.12853 -0.00000 -0.00002 -0.00003 -0.00005 -3.12858 D41 2.00088 -0.00000 0.00006 -0.00003 0.00003 2.00091 D42 -1.09014 -0.00000 0.00002 -0.00003 -0.00001 -1.09016 D43 -2.18461 0.00000 0.00003 -0.00002 0.00001 -2.18460 D44 1.00755 0.00000 -0.00002 -0.00001 -0.00003 1.00752 D45 0.12776 -0.00000 -0.00004 -0.00012 -0.00016 0.12760 D46 -3.01570 -0.00000 -0.00000 -0.00009 -0.00009 -3.01579 D47 -1.90326 -0.00000 -0.00008 -0.00011 -0.00019 -1.90344 D48 1.23648 0.00000 -0.00004 -0.00008 -0.00012 1.23636 D49 2.27432 -0.00000 -0.00005 -0.00012 -0.00017 2.27415 D50 -0.86914 -0.00000 -0.00001 -0.00009 -0.00010 -0.86924 D51 -3.11219 -0.00000 -0.00002 -0.00001 -0.00003 -3.11222 D52 -0.02212 -0.00000 -0.00007 -0.00001 -0.00008 -0.02220 D53 -0.01907 0.00000 0.00002 -0.00001 0.00001 -0.01906 D54 3.07100 0.00000 -0.00003 -0.00001 -0.00004 3.07096 D55 0.04795 0.00000 -0.00001 0.00004 0.00002 0.04797 D56 -3.13260 -0.00000 0.00006 0.00000 0.00006 -3.13254 D57 -3.04424 0.00000 -0.00006 0.00004 -0.00002 -3.04426 D58 0.05840 -0.00000 0.00001 0.00000 0.00001 0.05841 D59 -3.14067 -0.00000 0.00004 -0.00002 0.00002 -3.14065 D60 -0.04557 0.00000 -0.00003 0.00001 -0.00002 -0.04559 D61 0.05058 -0.00000 0.00009 -0.00001 0.00007 0.05065 D62 -3.13750 0.00000 0.00002 0.00001 0.00003 -3.13747 D63 -3.11544 -0.00000 -0.00007 0.00003 -0.00004 -3.11548 D64 0.07334 -0.00000 -0.00002 0.00002 -0.00000 0.07334 D65 0.07331 -0.00000 -0.00000 0.00000 0.00000 0.07331 D66 -3.02110 -0.00000 0.00005 -0.00001 0.00004 -3.02106 D67 -0.03430 -0.00000 0.00003 -0.00001 0.00002 -0.03427 D68 3.05784 0.00000 -0.00002 0.00000 -0.00001 3.05783 D69 3.07054 -0.00000 0.00004 -0.00003 0.00000 3.07055 D70 -0.03126 0.00000 -0.00004 0.00000 -0.00003 -0.03129 D71 0.06438 -0.00000 0.00011 -0.00005 0.00006 0.06444 D72 -3.13022 0.00000 0.00007 0.00004 0.00011 -3.13011 D73 -3.07538 -0.00000 0.00008 -0.00008 -0.00000 -3.07538 D74 0.01321 0.00000 0.00004 0.00001 0.00004 0.01326 D75 0.00405 -0.00000 0.00009 -0.00018 -0.00009 0.00396 D76 3.13676 -0.00000 0.00007 -0.00011 -0.00005 3.13671 D77 -3.13101 -0.00000 -0.00004 -0.00004 -0.00008 -3.13109 D78 0.00170 0.00000 -0.00006 0.00002 -0.00004 0.00166 D79 -3.08716 -0.00000 -0.00033 -0.00019 -0.00052 -3.08767 D80 0.05442 -0.00000 -0.00031 -0.00019 -0.00050 0.05392 D81 0.06382 -0.00000 -0.00030 -0.00026 -0.00056 0.06326 D82 -3.07779 -0.00000 -0.00029 -0.00026 -0.00055 -3.07834 D83 -3.13941 -0.00000 0.00000 -0.00000 0.00000 -3.13941 D84 0.00677 -0.00000 -0.00002 -0.00002 -0.00004 0.00673 D85 0.00220 -0.00000 -0.00001 -0.00000 -0.00001 0.00218 D86 -3.13481 -0.00000 -0.00003 -0.00002 -0.00005 -3.13486 D87 3.13956 0.00000 -0.00000 0.00000 -0.00000 3.13956 D88 -0.00084 0.00000 -0.00001 0.00000 -0.00001 -0.00084 D89 -0.00205 0.00000 0.00001 0.00000 0.00001 -0.00204 D90 3.14074 0.00000 0.00000 0.00000 0.00001 3.14075 D91 -0.00073 0.00000 0.00001 0.00000 0.00001 -0.00072 D92 -3.14083 -0.00000 -0.00000 -0.00000 -0.00000 -3.14084 D93 3.13638 0.00000 0.00003 0.00002 0.00005 3.13642 D94 -0.00373 0.00000 0.00002 0.00001 0.00004 -0.00369 D95 -0.00092 0.00000 -0.00000 0.00000 0.00000 -0.00091 D96 3.14110 -0.00000 -0.00000 0.00000 0.00000 3.14110 D97 3.13919 0.00000 0.00001 0.00001 0.00001 3.13920 D98 -0.00198 0.00000 0.00001 0.00001 0.00001 -0.00197 D99 0.00106 -0.00000 -0.00000 -0.00000 -0.00001 0.00106 D100 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D102 0.00010 0.00000 0.00000 0.00000 0.00000 0.00011 D103 0.00043 0.00000 -0.00000 -0.00000 -0.00000 0.00043 D104 3.14082 0.00000 0.00000 -0.00000 0.00000 3.14082 D105 -3.14062 -0.00000 -0.00000 -0.00000 -0.00001 -3.14063 D106 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.002361 0.000006 NO RMS Displacement 0.000403 0.000004 NO Predicted change in Energy=-3.979943D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174337 5.334197 7.729147 2 9 0 -0.349358 7.450989 1.365858 3 9 0 2.903070 10.173492 4.809024 4 8 0 2.669194 5.922766 5.013990 5 1 0 1.720862 5.727403 4.968930 6 7 0 5.256481 6.048736 1.668388 7 7 0 4.961010 8.129221 2.528937 8 7 0 4.756652 7.179450 3.486235 9 7 0 1.852918 7.721025 8.754183 10 7 0 -0.049560 9.151118 16.000132 11 6 0 5.256681 7.398399 1.465079 12 6 0 4.934593 5.951498 2.949581 13 6 0 4.376534 7.546963 4.836210 14 6 0 2.857514 7.325575 5.113972 15 6 0 1.977405 8.111668 4.077367 16 6 0 1.169589 7.415497 3.167912 17 6 0 0.429458 8.138575 2.239768 18 6 0 0.423363 9.536736 2.218809 19 6 0 1.249292 10.224503 3.098071 20 6 0 2.011412 9.506882 3.983799 21 6 0 2.501673 7.840553 6.461799 22 6 0 2.168618 7.117978 7.591942 23 6 0 1.758492 5.492841 9.363060 24 6 0 1.629511 6.843003 9.744562 25 6 0 1.271396 7.317493 11.095058 26 6 0 1.094634 6.424779 12.165876 27 6 0 0.755037 6.891560 13.429103 28 6 0 0.586665 8.270136 13.641782 29 6 0 0.763039 9.172126 12.577891 30 6 0 1.102164 8.695177 11.319527 31 6 0 0.235744 8.756044 14.943198 32 1 0 5.486695 7.853823 0.511490 33 1 0 4.820474 5.042966 3.521694 34 1 0 1.137203 6.334000 3.131696 35 1 0 -0.265658 10.039305 1.540659 36 1 0 2.501565 8.917478 6.586191 37 1 0 1.619251 4.614299 9.977036 38 1 0 1.224153 5.357805 12.026027 39 1 0 0.621250 6.196228 14.249808 40 1 0 0.633455 10.235785 12.742766 41 1 0 1.238630 9.385422 10.495954 42 1 0 4.628828 8.595387 4.973446 43 1 0 4.940735 6.937116 5.545041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165284 0.000000 3 F 5.698856 5.463122 0.000000 4 O 2.821945 4.975539 4.262086 0.000000 5 H 2.824722 4.498742 4.603357 0.969295 0.000000 6 N 6.836884 5.786473 5.693483 4.231191 4.847415 7 N 6.528391 5.478390 3.689574 4.036874 4.713900 8 N 5.298643 5.535438 3.761625 2.875895 3.677343 9 N 2.617434 7.714291 4.762530 4.229549 4.280200 10 N 9.376769 14.735749 11.619130 11.768993 11.685189 11 C 7.280133 5.607164 4.941922 4.633288 5.250830 12 C 5.553767 5.716362 5.040818 3.065069 3.802113 13 C 4.256183 5.864010 3.011725 2.363182 3.221957 14 C 3.357300 4.934381 2.864559 1.418920 1.966512 15 C 4.592236 3.633539 2.375562 2.479340 2.558401 16 C 5.113336 2.357087 3.647566 2.808036 2.529274 17 C 6.406437 1.357589 4.106181 4.197921 3.863910 18 C 7.147802 2.382218 3.641925 5.090930 4.874185 19 C 6.798358 3.639866 2.380114 4.918517 4.893506 20 C 5.609410 4.080876 1.385791 3.786801 3.916550 21 C 2.827568 5.852244 2.887108 2.408759 2.702541 22 C 1.789060 6.724227 4.197645 2.885298 3.002395 23 C 1.693449 8.498978 6.630069 4.464149 4.400548 24 C 2.575894 8.630658 6.088814 4.930121 4.905056 25 C 4.009753 9.864177 7.094598 6.393629 6.345065 26 C 4.694645 10.944342 8.452607 7.340350 7.257722 27 C 6.076948 12.126605 9.470528 8.684278 8.594336 28 C 6.789675 12.338778 9.327707 9.180733 9.108801 29 C 6.342853 11.397782 8.120207 8.450110 8.407130 30 C 5.033545 10.135603 6.914864 7.064110 7.037084 31 C 8.216429 13.652460 10.574747 10.608407 10.529210 32 H 8.331555 5.911999 5.524923 5.651530 6.210630 33 H 4.978907 6.096997 5.626363 2.762065 3.488631 34 H 4.817864 2.564315 4.546802 2.461533 2.020902 35 H 8.147945 2.595562 4.554234 6.133782 5.855920 36 H 3.775359 6.126192 2.212939 3.386475 3.660821 37 H 2.424742 9.277640 7.698127 5.238920 5.131321 38 H 4.400748 10.977092 8.837123 7.181642 7.084204 39 H 6.758269 12.981244 10.495416 9.464100 9.357545 40 H 7.178875 11.753937 8.252230 9.081868 9.052098 41 H 4.994316 9.466910 5.977674 6.639911 6.645423 42 H 4.924813 6.253533 2.344289 3.314320 4.084314 43 H 3.872032 6.761266 3.894603 2.543780 3.487534 6 7 8 9 10 6 N 0.000000 7 N 2.270742 0.000000 8 N 2.198389 1.363908 0.000000 9 N 8.036746 6.969974 6.039557 0.000000 10 N 15.594158 14.409135 13.549346 7.626819 0.000000 11 C 1.364890 1.324129 2.093571 8.051132 15.572283 12 C 1.324584 2.218134 1.351860 6.805979 14.331652 13 C 3.613045 2.450336 1.449824 4.663630 12.115972 14 C 4.388327 3.428257 2.505515 3.796937 11.414560 15 C 4.561930 3.361523 2.990432 4.694753 12.138426 16 C 4.562816 3.910571 3.608888 5.636197 13.006329 17 C 5.290941 4.540779 4.604152 6.681182 13.805881 18 C 5.985661 4.761042 5.093188 6.931922 13.794826 19 C 5.961425 4.300113 4.660965 6.214770 13.011624 20 C 5.277345 3.565767 3.633298 5.096172 12.196985 21 C 5.811744 4.647480 3.791566 2.385413 9.960230 22 C 6.765107 5.869760 4.853713 1.346899 8.930377 23 C 8.470711 7.994490 6.809603 2.311808 7.791198 24 C 8.888778 8.050993 7.004204 1.342269 6.875960 25 C 10.312747 9.362188 8.370200 2.445547 5.400635 26 C 11.298657 10.522575 9.450719 3.727586 4.841862 27 C 12.620927 11.748857 10.721774 4.873216 3.516130 28 C 13.042391 11.943620 11.032385 5.078734 2.596677 29 C 12.205075 10.940388 10.128076 4.232526 3.517456 30 C 10.835428 9.616937 8.775715 2.844924 4.841737 31 C 14.448457 13.297928 12.417176 6.480001 1.163870 32 H 2.156327 2.102922 3.136375 9.009104 16.499428 33 H 2.153235 3.245041 2.137731 6.584628 14.010909 34 H 4.380765 4.267041 3.733751 5.835105 13.226535 35 H 6.814321 5.651829 6.098167 7.867511 14.488339 36 H 6.324874 4.809524 4.209024 2.559772 9.756286 37 H 9.182630 8.887981 7.652044 3.346896 7.723040 38 H 11.136325 10.575422 9.419394 4.084742 5.639599 39 H 13.408925 12.647086 11.572501 5.834716 3.499285 40 H 12.710059 11.291042 10.584200 4.870307 3.500492 41 H 10.256828 8.882989 8.147328 2.486228 5.657766 42 H 4.219335 2.510633 2.057429 4.771180 11.990995 43 H 3.989656 3.243209 2.081176 4.521916 11.794651 11 12 13 14 15 11 C 0.000000 12 C 2.097858 0.000000 13 C 3.487300 2.533044 0.000000 14 C 4.367577 3.299536 1.559996 0.000000 15 C 4.252817 3.831866 2.578867 1.570695 0.000000 16 C 4.427669 4.045518 3.617320 2.577659 1.401545 17 C 4.944703 5.058002 4.761400 3.849348 2.402839 18 C 5.338685 5.808542 5.141745 4.381357 2.810712 19 C 5.168433 5.644650 4.468780 3.879951 2.439927 20 C 4.617513 4.717557 3.187740 2.598322 1.398762 21 C 5.723005 4.671542 2.498767 1.486090 2.456395 22 C 6.866820 5.528364 3.557102 2.580312 3.657351 23 C 8.845711 7.171521 5.618357 4.756208 5.902943 24 C 9.056196 7.608556 5.668652 4.814897 5.817873 25 C 10.422358 9.035140 6.990544 6.187829 7.097686 26 C 11.522918 9.995468 8.108894 7.324516 8.309565 27 C 12.792950 11.321343 9.347866 8.587793 9.509880 28 C 13.070619 11.773008 9.613749 8.875386 9.666297 29 C 12.117489 10.976278 8.696673 7.969107 8.652061 30 C 10.772734 9.605795 7.353454 6.592873 7.318157 31 C 14.446892 13.183001 10.989049 10.272954 11.023379 32 H 1.081503 3.141328 4.475469 5.326770 5.009698 33 H 3.157215 1.079708 2.862698 3.405711 4.220041 34 H 4.569536 3.820949 3.856153 2.805728 2.181819 35 H 6.121791 6.762976 6.214690 5.466910 3.896410 36 H 6.010329 5.285981 2.907963 2.197335 2.686684 37 H 9.666205 7.884461 6.529258 5.703832 6.867747 38 H 11.487338 9.823529 8.150054 7.369972 8.445848 39 H 13.652170 12.097932 10.224601 9.473110 10.439666 40 H 12.514440 11.522212 9.151722 8.462520 9.022594 41 H 10.082148 9.077429 6.727486 5.985773 6.585324 42 H 3.759737 3.343601 1.087051 2.183970 2.840244 43 H 4.118094 2.776309 1.092098 2.162529 3.509268 16 17 18 19 20 16 C 0.000000 17 C 1.389995 0.000000 18 C 2.440758 1.398331 0.000000 19 C 2.811004 2.399981 1.388627 0.000000 20 C 2.397547 2.723323 2.374443 1.371248 0.000000 21 C 3.578382 4.712584 5.019898 4.308868 3.026135 22 C 4.545176 5.719446 6.145475 5.539904 4.330159 23 C 6.513316 7.714113 8.317210 7.867529 6.716618 24 C 6.617523 7.709772 8.083808 7.466924 6.358341 25 C 7.928406 8.933040 9.188688 8.508995 7.477369 26 C 9.052652 10.094909 10.444090 9.832951 8.791259 27 C 10.282919 11.263316 11.522919 10.866601 9.880899 28 C 10.524835 11.403857 11.494139 10.743764 9.840532 29 C 9.581166 10.395013 10.371060 9.550441 8.690738 30 C 8.251725 9.121643 9.164718 8.363781 7.436297 31 C 11.888082 12.719903 12.749695 11.978759 11.127676 32 H 5.087839 5.351978 5.602184 5.501465 5.183350 33 H 4.368413 5.523328 6.420753 6.307229 5.294423 34 H 1.082588 2.133760 3.405943 3.892263 3.399633 35 H 3.404740 2.141195 1.089593 2.180574 3.381931 36 H 3.964182 4.877675 4.876107 3.929820 2.712949 37 H 7.376522 8.584955 9.265560 8.884335 7.746615 38 H 9.094134 10.204660 10.690474 10.168273 9.083614 39 H 11.162246 12.167604 12.487717 11.873613 10.875842 40 H 9.995964 10.712277 10.549240 9.664343 8.896604 41 H 7.588516 8.388921 8.318574 7.445323 6.558971 42 H 4.076571 5.031539 5.114695 4.194320 2.942973 43 H 4.483429 5.720136 6.182919 5.515554 4.197869 21 22 23 24 25 21 C 0.000000 22 C 1.382122 0.000000 23 C 3.805442 2.438470 0.000000 24 C 3.540100 2.236073 1.408942 0.000000 25 C 4.822267 3.621690 2.562505 1.475542 0.000000 26 C 6.043233 4.749194 3.027374 2.514710 1.405289 27 C 7.245319 6.010152 4.415433 3.787203 2.428130 28 C 7.443383 6.358506 5.233928 4.279317 2.803959 29 C 6.496346 5.572689 4.986302 3.768732 2.428350 30 C 5.127039 4.185663 3.809657 2.487802 1.406072 31 C 8.826476 7.775617 6.641174 5.712103 4.236766 32 H 6.657080 7.853910 9.890603 10.057298 11.404749 33 H 4.674136 5.282512 6.610574 7.221251 8.667483 34 H 3.901419 4.644592 6.318501 6.650673 8.024986 35 H 6.058899 7.146879 9.271326 9.006223 10.052728 36 H 1.084086 2.088203 4.471164 3.878046 4.939954 37 H 4.852244 3.501269 1.080828 2.240819 2.945884 38 H 6.225490 4.863264 2.719401 2.752309 2.170095 39 H 8.178807 6.897185 5.066397 4.661775 3.410627 40 H 6.976956 6.213568 5.931579 4.635981 3.411500 41 H 4.500700 3.799930 4.087284 2.679790 2.153214 42 H 2.703657 3.884829 6.093714 5.901721 7.097852 43 H 2.757837 3.450673 5.175894 5.348742 6.664190 26 27 28 29 30 26 C 0.000000 27 C 1.388868 0.000000 28 C 2.416955 1.405009 0.000000 29 C 2.797790 2.434257 1.405901 0.000000 30 C 2.423029 2.797113 2.416457 1.387792 0.000000 31 C 3.726393 2.457325 1.432807 2.458829 3.726308 32 H 12.536231 13.790550 14.020990 13.024933 11.693830 33 H 9.513841 10.867467 11.434856 10.748369 9.379268 34 H 9.034737 10.319570 10.701104 9.870439 8.521559 35 H 11.305328 12.340390 12.259429 11.118935 9.965134 36 H 6.271036 7.347119 7.339432 6.244020 4.940872 37 H 2.888613 4.224873 5.278422 5.317079 4.327034 38 H 1.083866 2.130985 3.390977 3.881523 3.413513 39 H 2.149209 1.083948 2.161478 3.416340 3.881053 40 H 3.881913 3.416091 2.161988 1.084133 2.149132 41 H 3.402173 3.880280 3.400758 2.146193 1.083206 42 H 8.302598 9.455550 9.570001 8.550120 7.260859 43 H 7.674011 8.926398 9.289353 8.479941 7.153328 31 32 33 34 35 31 C 0.000000 32 H 15.383779 0.000000 33 H 12.855249 4.172061 0.000000 34 H 12.090926 5.300322 3.922417 0.000000 35 H 13.473166 6.238997 7.399774 4.269509 0.000000 36 H 8.660229 6.851595 5.457135 4.524310 5.862884 37 H 6.612935 10.726052 7.218242 7.074491 10.205686 38 H 4.586378 12.529322 9.238849 8.948164 11.579245 39 H 2.679937 14.668386 11.578252 11.130930 13.307078 40 H 2.681363 13.372800 11.380890 10.385102 11.239849 41 H 4.602160 10.958164 8.962524 7.972061 9.104271 42 H 10.895914 4.603792 3.842396 4.549435 6.150197 43 H 10.666339 5.145392 2.774202 4.544760 7.263965 36 37 38 39 40 36 H 0.000000 37 H 5.549203 0.000000 38 H 6.625320 2.215235 0.000000 39 H 8.346965 4.664235 2.451866 0.000000 40 H 6.567433 6.342093 4.965614 4.311536 0.000000 41 H 4.135242 4.814329 4.308483 4.964226 2.477401 42 H 2.688854 7.067003 8.474235 10.385930 8.889108 43 H 3.309891 6.005857 7.636124 9.745760 9.013385 41 42 43 41 H 0.000000 42 H 6.528070 0.000000 43 H 6.649160 1.781536 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099847 0.0578083 0.0546163 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7116574796 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41437.chk" B after Tr= 0.000424 -0.000250 0.000146 Rot= 1.000000 0.000004 -0.000001 -0.000016 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3033 2940. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2946 1801. Error on total polarization charges = 0.01040 SCF Done: E(RB3LYP) = -1754.75204972 A.U. after 6 cycles NFock= 6 Conv=0.89D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001075 -0.000003714 0.000003570 2 9 0.000000105 0.000001536 -0.000001232 3 9 0.000007120 0.000005204 0.000002514 4 8 -0.000007213 0.000000446 -0.000003083 5 1 0.000006647 0.000002333 0.000000136 6 7 -0.000004542 0.000001028 0.000003875 7 7 0.000000027 -0.000003511 -0.000002613 8 7 -0.000004133 -0.000002748 0.000003721 9 7 0.000000896 -0.000001208 -0.000001658 10 7 0.000002691 0.000001181 0.000006241 11 6 0.000002397 0.000004410 -0.000006711 12 6 0.000000685 -0.000003338 -0.000001833 13 6 -0.000000606 -0.000006159 -0.000001712 14 6 0.000006094 0.000002550 -0.000000824 15 6 -0.000002555 -0.000003341 -0.000000601 16 6 0.000002217 0.000006884 -0.000002300 17 6 -0.000004507 -0.000003759 -0.000000548 18 6 0.000001887 0.000008598 0.000004190 19 6 0.000006492 -0.000000267 0.000003386 20 6 -0.000011821 -0.000000662 -0.000007024 21 6 -0.000005223 0.000000124 0.000005722 22 6 -0.000003450 0.000003361 0.000001519 23 6 -0.000001908 0.000005290 -0.000001231 24 6 0.000001998 -0.000004267 -0.000003538 25 6 -0.000000084 -0.000001323 0.000003007 26 6 0.000000109 -0.000001840 -0.000005151 27 6 -0.000000107 -0.000002057 0.000004717 28 6 0.000002042 0.000000838 0.000004651 29 6 0.000001171 0.000003106 0.000000417 30 6 0.000002535 -0.000002361 -0.000000365 31 6 -0.000000582 -0.000004023 -0.000008506 32 1 -0.000000676 0.000000314 0.000000038 33 1 -0.000002076 0.000000603 0.000000861 34 1 0.000000052 0.000002083 0.000004141 35 1 0.000001172 -0.000000058 0.000000529 36 1 0.000001461 -0.000001905 -0.000000939 37 1 -0.000000733 -0.000000328 -0.000001942 38 1 -0.000001684 0.000001179 0.000000233 39 1 0.000000295 0.000000549 -0.000001578 40 1 0.000002528 -0.000001992 0.000000362 41 1 0.000001301 -0.000000525 0.000000317 42 1 0.000000471 -0.000002885 0.000000018 43 1 -0.000001568 0.000000655 -0.000000776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011821 RMS 0.000003323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008062 RMS 0.000001932 Search for a local minimum. Step number 15 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 DE= -4.55D-09 DEPred=-3.98D-09 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.27D-03 DXMaxT set to 1.34D-01 ITU= 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00156 0.00245 0.00794 0.00965 0.01095 Eigenvalues --- 0.01166 0.01465 0.01498 0.01613 0.01732 Eigenvalues --- 0.01747 0.01762 0.01945 0.02013 0.02017 Eigenvalues --- 0.02019 0.02083 0.02087 0.02126 0.02129 Eigenvalues --- 0.02129 0.02158 0.02165 0.02167 0.02201 Eigenvalues --- 0.02233 0.02254 0.02331 0.02371 0.02443 Eigenvalues --- 0.02448 0.02484 0.03625 0.04242 0.04749 Eigenvalues --- 0.05491 0.06479 0.06511 0.06960 0.07697 Eigenvalues --- 0.07864 0.08262 0.09404 0.12087 0.12957 Eigenvalues --- 0.15741 0.15777 0.15965 0.16000 0.16001 Eigenvalues --- 0.16004 0.16007 0.16010 0.16078 0.16240 Eigenvalues --- 0.16729 0.18097 0.20090 0.21564 0.22038 Eigenvalues --- 0.22411 0.23011 0.23323 0.23695 0.23775 Eigenvalues --- 0.23901 0.24083 0.24387 0.24785 0.24967 Eigenvalues --- 0.25019 0.25114 0.25237 0.25774 0.26142 Eigenvalues --- 0.26505 0.27744 0.31075 0.32842 0.33985 Eigenvalues --- 0.34349 0.34596 0.35016 0.35115 0.35278 Eigenvalues --- 0.35376 0.35396 0.35532 0.35562 0.35754 Eigenvalues --- 0.35889 0.35987 0.36164 0.36900 0.38698 Eigenvalues --- 0.38864 0.39704 0.40774 0.41332 0.41903 Eigenvalues --- 0.42479 0.43726 0.44708 0.44735 0.45099 Eigenvalues --- 0.45430 0.45980 0.46124 0.46196 0.47725 Eigenvalues --- 0.48291 0.49598 0.50471 0.50750 0.52220 Eigenvalues --- 0.52449 0.53345 0.54482 0.54755 0.58215 Eigenvalues --- 0.61899 0.65690 1.26782 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.90295994D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.01929 -1.01929 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00045780 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38083 0.00000 -0.00003 0.00001 -0.00002 3.38081 R2 3.20015 -0.00000 0.00002 -0.00002 0.00000 3.20016 R3 2.56547 0.00000 0.00000 0.00000 0.00001 2.56548 R4 2.61877 0.00001 -0.00004 0.00002 -0.00002 2.61875 R5 1.83170 -0.00001 0.00001 -0.00001 -0.00000 1.83170 R6 2.68137 -0.00000 -0.00002 0.00001 -0.00001 2.68136 R7 2.57927 0.00000 -0.00001 0.00001 -0.00000 2.57927 R8 2.50310 0.00000 0.00001 -0.00000 0.00000 2.50310 R9 2.57741 0.00000 -0.00001 0.00001 -0.00000 2.57741 R10 2.50224 -0.00000 0.00000 -0.00000 0.00000 2.50224 R11 2.55465 -0.00000 -0.00000 -0.00000 -0.00000 2.55464 R12 2.73977 -0.00000 0.00000 -0.00001 -0.00000 2.73977 R13 2.54527 -0.00000 0.00001 -0.00000 0.00000 2.54527 R14 2.53652 -0.00000 0.00001 -0.00000 0.00000 2.53652 R15 2.19940 0.00001 -0.00000 0.00000 0.00000 2.19940 R16 2.04374 -0.00000 0.00000 -0.00000 0.00000 2.04374 R17 2.04035 -0.00000 -0.00000 0.00000 0.00000 2.04035 R18 2.94796 -0.00000 0.00002 -0.00002 -0.00000 2.94796 R19 2.05423 -0.00000 0.00000 -0.00000 -0.00000 2.05423 R20 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06376 R21 2.96818 0.00000 0.00002 -0.00001 0.00001 2.96819 R22 2.80830 0.00000 -0.00002 0.00001 -0.00000 2.80830 R23 2.64854 -0.00001 0.00001 -0.00001 -0.00000 2.64854 R24 2.64328 0.00000 -0.00001 0.00000 -0.00000 2.64327 R25 2.62671 -0.00000 -0.00000 -0.00000 -0.00000 2.62671 R26 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R27 2.64246 0.00000 -0.00001 0.00000 -0.00000 2.64246 R28 2.62412 0.00000 -0.00000 0.00000 0.00000 2.62412 R29 2.05903 -0.00000 -0.00000 -0.00000 -0.00000 2.05903 R30 2.59128 -0.00001 0.00002 -0.00001 0.00001 2.59129 R31 2.61183 -0.00000 0.00001 -0.00000 0.00000 2.61184 R32 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R33 2.66251 -0.00000 0.00001 -0.00001 0.00000 2.66252 R34 2.04247 -0.00000 0.00000 -0.00000 -0.00000 2.04247 R35 2.78837 0.00000 0.00000 -0.00000 0.00000 2.78837 R36 2.65561 -0.00000 0.00001 -0.00001 0.00000 2.65561 R37 2.65709 -0.00000 0.00000 -0.00000 -0.00000 2.65709 R38 2.62458 0.00000 -0.00001 0.00001 0.00000 2.62458 R39 2.04821 -0.00000 -0.00000 -0.00000 -0.00000 2.04821 R40 2.65508 0.00000 -0.00000 0.00000 -0.00000 2.65508 R41 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 R42 2.65677 0.00000 -0.00000 0.00000 -0.00000 2.65677 R43 2.70761 -0.00000 0.00001 -0.00001 0.00000 2.70761 R44 2.62255 0.00000 -0.00000 0.00000 0.00000 2.62255 R45 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R46 2.04696 -0.00000 -0.00000 0.00000 -0.00000 2.04696 A1 1.55060 -0.00000 0.00001 -0.00001 0.00000 1.55060 A2 1.90963 -0.00000 -0.00000 -0.00000 -0.00000 1.90963 A3 1.78923 0.00000 -0.00001 0.00001 0.00000 1.78924 A4 1.78548 0.00000 -0.00001 0.00001 -0.00000 1.78547 A5 1.91154 -0.00000 0.00000 0.00000 0.00000 1.91154 A6 2.11333 0.00000 0.00001 -0.00000 0.00001 2.11334 A7 2.25803 0.00000 -0.00002 -0.00000 -0.00002 2.25801 A8 1.96364 -0.00000 0.00000 -0.00000 -0.00000 1.96364 A9 2.01093 -0.00001 0.00001 -0.00001 -0.00000 2.01093 A10 2.15050 0.00000 -0.00001 0.00001 0.00000 2.15050 A11 2.12173 0.00000 -0.00000 0.00000 -0.00000 2.12173 A12 1.92759 -0.00000 0.00000 -0.00001 -0.00000 1.92759 A13 2.21427 0.00000 -0.00002 0.00002 -0.00000 2.21426 A14 2.14132 -0.00000 0.00002 -0.00001 0.00001 2.14133 A15 1.96613 -0.00000 0.00001 -0.00001 -0.00000 1.96612 A16 1.87673 0.00000 0.00001 -0.00000 0.00001 1.87674 A17 1.90430 0.00000 -0.00002 0.00001 -0.00001 1.90429 A18 1.91813 0.00000 -0.00000 0.00001 0.00000 1.91813 A19 1.88414 0.00000 -0.00001 0.00000 -0.00000 1.88413 A20 1.91424 -0.00000 0.00001 -0.00001 0.00000 1.91424 A21 1.83071 -0.00000 0.00002 -0.00003 -0.00000 1.83070 A22 1.95403 -0.00000 0.00001 -0.00000 0.00000 1.95403 A23 1.95490 -0.00000 0.00000 0.00000 0.00000 1.95490 A24 1.93594 0.00000 0.00000 0.00001 0.00001 1.93595 A25 1.92353 0.00000 -0.00000 0.00002 0.00001 1.92355 A26 1.86603 -0.00000 -0.00003 0.00001 -0.00002 1.86601 A27 2.09742 -0.00001 -0.00001 0.00000 -0.00001 2.09741 A28 2.12908 0.00001 -0.00000 0.00001 0.00000 2.12908 A29 2.05563 -0.00000 0.00002 -0.00001 0.00000 2.05564 A30 2.07350 0.00000 -0.00002 0.00001 -0.00000 2.07350 A31 2.13550 -0.00001 0.00004 -0.00002 0.00001 2.13552 A32 2.07306 0.00000 -0.00003 0.00001 -0.00001 2.07305 A33 2.06216 0.00000 -0.00001 0.00001 -0.00000 2.06216 A34 2.08779 0.00000 -0.00001 0.00001 0.00000 2.08779 A35 2.13231 -0.00000 0.00001 -0.00001 -0.00000 2.13231 A36 2.07504 0.00000 -0.00001 0.00001 0.00000 2.07504 A37 2.06380 -0.00000 0.00002 -0.00002 0.00000 2.06380 A38 2.14333 0.00000 -0.00002 0.00001 -0.00000 2.14332 A39 2.07187 -0.00000 0.00001 -0.00001 -0.00000 2.07187 A40 2.04387 0.00000 0.00002 -0.00001 0.00000 2.04387 A41 2.08347 -0.00000 0.00000 -0.00001 -0.00000 2.08347 A42 2.15520 0.00000 -0.00002 0.00001 -0.00001 2.15520 A43 2.23718 -0.00000 -0.00000 0.00001 0.00000 2.23718 A44 2.03570 -0.00000 0.00002 -0.00001 0.00000 2.03570 A45 2.01031 0.00000 -0.00002 0.00001 -0.00001 2.01030 A46 1.96165 -0.00000 0.00000 0.00000 0.00000 1.96166 A47 2.19346 0.00000 0.00001 -0.00000 0.00001 2.19346 A48 2.12703 0.00000 -0.00001 -0.00000 -0.00001 2.12702 A49 1.95358 0.00000 -0.00001 0.00001 -0.00000 1.95358 A50 2.09853 -0.00000 -0.00000 -0.00001 -0.00001 2.09852 A51 2.23106 0.00000 0.00002 0.00000 0.00002 2.23107 A52 1.99525 0.00000 -0.00000 0.00000 -0.00000 1.99524 A53 2.10059 -0.00000 -0.00001 -0.00000 -0.00001 2.10058 A54 2.18731 -0.00000 0.00002 -0.00000 0.00001 2.18733 A55 2.12194 0.00000 0.00001 0.00000 0.00001 2.12195 A56 2.08335 -0.00000 0.00000 -0.00001 -0.00000 2.08334 A57 2.07789 0.00000 -0.00001 0.00000 -0.00001 2.07789 A58 2.10635 -0.00000 0.00001 -0.00000 0.00000 2.10635 A59 2.10831 0.00000 -0.00000 0.00000 0.00000 2.10832 A60 2.06852 -0.00000 -0.00001 -0.00000 -0.00001 2.06851 A61 2.09064 -0.00000 0.00000 0.00000 0.00000 2.09064 A62 2.09814 0.00000 0.00000 -0.00000 0.00000 2.09814 A63 2.09441 0.00000 -0.00000 -0.00000 -0.00000 2.09441 A64 2.09431 -0.00000 -0.00000 -0.00000 -0.00000 2.09430 A65 2.09392 -0.00000 0.00000 -0.00000 0.00000 2.09392 A66 2.09496 0.00000 -0.00000 0.00000 0.00000 2.09496 A67 2.09015 -0.00000 0.00000 -0.00000 0.00000 2.09015 A68 2.09368 0.00000 -0.00000 0.00000 -0.00000 2.09368 A69 2.09935 0.00000 -0.00000 0.00000 -0.00000 2.09935 A70 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A71 2.08038 -0.00000 0.00000 -0.00000 -0.00000 2.08038 A72 2.09577 -0.00000 -0.00000 0.00000 -0.00000 2.09577 A73 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 A74 3.14132 0.00000 -0.00007 0.00010 0.00003 3.14135 D1 -0.00686 0.00000 -0.00008 0.00012 0.00004 -0.00682 D2 3.08609 0.00000 -0.00004 0.00009 0.00005 3.08615 D3 0.00163 -0.00000 0.00009 -0.00012 -0.00002 0.00160 D4 3.13724 -0.00000 0.00009 -0.00005 0.00004 3.13728 D5 -2.91216 0.00000 0.00009 0.00004 0.00012 -2.91203 D6 -0.81128 -0.00000 0.00011 0.00003 0.00014 -0.81115 D7 1.28464 -0.00000 0.00008 0.00003 0.00011 1.28475 D8 0.00207 -0.00000 0.00008 -0.00012 -0.00004 0.00203 D9 3.13620 -0.00000 -0.00001 -0.00000 -0.00001 3.13619 D10 -0.00403 0.00000 -0.00004 0.00007 0.00003 -0.00400 D11 3.13781 0.00000 -0.00002 0.00004 0.00002 3.13783 D12 -0.00319 -0.00000 0.00005 -0.00006 -0.00001 -0.00320 D13 -3.12097 -0.00000 0.00009 -0.00006 0.00004 -3.12094 D14 0.00068 0.00000 -0.00008 0.00011 0.00003 0.00071 D15 -3.13358 -0.00000 0.00000 -0.00000 -0.00000 -3.13359 D16 0.00478 -0.00000 -0.00001 -0.00001 -0.00002 0.00477 D17 -3.13704 -0.00000 -0.00003 0.00002 -0.00000 -3.13705 D18 3.12000 -0.00000 -0.00005 -0.00001 -0.00006 3.11994 D19 -0.02183 0.00000 -0.00007 0.00002 -0.00005 -0.02188 D20 1.78870 0.00000 -0.00019 0.00001 -0.00018 1.78852 D21 -0.32731 0.00000 -0.00020 0.00001 -0.00019 -0.32750 D22 -2.40235 0.00000 -0.00020 0.00001 -0.00019 -2.40254 D23 -1.32387 -0.00000 -0.00014 0.00001 -0.00012 -1.32399 D24 2.84331 -0.00000 -0.00015 0.00001 -0.00013 2.84317 D25 0.76827 -0.00000 -0.00015 0.00002 -0.00014 0.76813 D26 0.01042 -0.00000 0.00004 -0.00009 -0.00005 0.01037 D27 -3.08465 -0.00000 -0.00000 -0.00006 -0.00006 -3.08471 D28 -0.00936 0.00000 0.00003 -0.00000 0.00003 -0.00932 D29 3.14060 0.00000 -0.00001 0.00004 0.00003 3.14063 D30 1.13016 -0.00000 0.00003 -0.00001 0.00002 1.13018 D31 -0.98267 0.00000 0.00000 0.00001 0.00001 -0.98265 D32 -3.04578 -0.00000 0.00004 -0.00002 0.00003 -3.04575 D33 -3.06077 -0.00000 0.00005 -0.00001 0.00003 -3.06073 D34 1.10958 0.00000 0.00002 0.00001 0.00003 1.10961 D35 -0.95353 -0.00000 0.00006 -0.00002 0.00004 -0.95349 D36 -0.97358 -0.00000 0.00005 -0.00002 0.00004 -0.97355 D37 -3.08642 0.00000 0.00003 0.00000 0.00003 -3.08638 D38 1.13366 -0.00000 0.00007 -0.00002 0.00004 1.13370 D39 -0.03751 0.00000 -0.00000 0.00000 -0.00000 -0.03752 D40 -3.12858 0.00000 -0.00005 0.00005 0.00000 -3.12858 D41 2.00091 -0.00000 0.00003 -0.00003 -0.00000 2.00091 D42 -1.09016 -0.00000 -0.00001 0.00002 0.00000 -1.09015 D43 -2.18460 0.00000 0.00001 -0.00000 0.00001 -2.18459 D44 1.00752 0.00000 -0.00003 0.00005 0.00001 1.00753 D45 0.12760 0.00000 -0.00016 0.00004 -0.00012 0.12748 D46 -3.01579 0.00000 -0.00009 0.00002 -0.00008 -3.01586 D47 -1.90344 0.00000 -0.00019 0.00006 -0.00013 -1.90357 D48 1.23636 0.00000 -0.00012 0.00004 -0.00008 1.23628 D49 2.27415 -0.00000 -0.00017 0.00004 -0.00013 2.27401 D50 -0.86924 -0.00000 -0.00010 0.00002 -0.00009 -0.86933 D51 -3.11222 0.00000 -0.00003 0.00002 -0.00001 -3.11222 D52 -0.02220 0.00000 -0.00009 0.00006 -0.00003 -0.02223 D53 -0.01906 -0.00000 0.00001 -0.00002 -0.00001 -0.01907 D54 3.07096 0.00000 -0.00004 0.00001 -0.00003 3.07092 D55 0.04797 0.00000 0.00002 0.00004 0.00006 0.04803 D56 -3.13254 -0.00000 0.00006 -0.00006 0.00000 -3.13254 D57 -3.04426 0.00000 -0.00002 0.00009 0.00007 -3.04419 D58 0.05841 -0.00000 0.00001 -0.00001 0.00001 0.05842 D59 -3.14065 -0.00000 0.00002 -0.00004 -0.00002 -3.14067 D60 -0.04559 0.00000 -0.00002 0.00003 0.00001 -0.04558 D61 0.05065 -0.00000 0.00007 -0.00007 0.00000 0.05065 D62 -3.13747 -0.00000 0.00003 -0.00001 0.00003 -3.13744 D63 -3.11548 0.00000 -0.00004 0.00007 0.00003 -3.11545 D64 0.07334 0.00000 -0.00000 0.00002 0.00002 0.07335 D65 0.07331 0.00000 0.00000 0.00001 0.00001 0.07332 D66 -3.02106 -0.00000 0.00004 -0.00004 -0.00001 -3.02107 D67 -0.03427 -0.00000 0.00003 -0.00004 -0.00001 -0.03429 D68 3.05783 0.00000 -0.00001 0.00001 0.00000 3.05783 D69 3.07055 -0.00000 0.00000 -0.00006 -0.00005 3.07049 D70 -0.03129 0.00000 -0.00003 0.00004 0.00001 -0.03128 D71 0.06444 0.00000 0.00007 0.00001 0.00008 0.06452 D72 -3.13011 -0.00000 0.00011 -0.00002 0.00009 -3.13002 D73 -3.07538 0.00000 -0.00000 0.00004 0.00003 -3.07535 D74 0.01326 0.00000 0.00005 -0.00000 0.00004 0.01330 D75 0.00396 0.00000 -0.00009 0.00010 0.00000 0.00396 D76 3.13671 0.00000 -0.00005 0.00006 0.00001 3.13672 D77 -3.13109 -0.00000 -0.00009 0.00002 -0.00007 -3.13116 D78 0.00166 -0.00000 -0.00004 -0.00002 -0.00006 0.00159 D79 -3.08767 -0.00000 -0.00053 -0.00010 -0.00062 -3.08830 D80 0.05392 -0.00000 -0.00051 -0.00009 -0.00060 0.05331 D81 0.06326 -0.00000 -0.00057 -0.00006 -0.00063 0.06263 D82 -3.07834 -0.00000 -0.00056 -0.00005 -0.00061 -3.07895 D83 -3.13941 -0.00000 0.00000 -0.00000 0.00000 -3.13941 D84 0.00673 -0.00000 -0.00004 -0.00001 -0.00005 0.00668 D85 0.00218 -0.00000 -0.00001 -0.00001 -0.00002 0.00216 D86 -3.13486 -0.00000 -0.00006 -0.00001 -0.00007 -3.13493 D87 3.13956 0.00000 -0.00000 0.00000 -0.00000 3.13956 D88 -0.00084 0.00000 -0.00001 -0.00000 -0.00001 -0.00085 D89 -0.00204 0.00000 0.00001 0.00001 0.00002 -0.00202 D90 3.14075 0.00000 0.00001 0.00001 0.00001 3.14076 D91 -0.00072 0.00000 0.00001 0.00000 0.00001 -0.00072 D92 -3.14084 -0.00000 -0.00000 -0.00000 -0.00001 -3.14085 D93 3.13642 0.00000 0.00005 0.00001 0.00006 3.13648 D94 -0.00369 0.00000 0.00004 0.00000 0.00004 -0.00365 D95 -0.00091 -0.00000 0.00000 0.00000 0.00000 -0.00091 D96 3.14110 -0.00000 0.00000 -0.00001 -0.00001 3.14109 D97 3.13920 0.00000 0.00001 0.00001 0.00002 3.13923 D98 -0.00197 -0.00000 0.00001 -0.00000 0.00001 -0.00196 D99 0.00106 0.00000 -0.00001 -0.00000 -0.00001 0.00105 D100 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D101 -3.14095 0.00000 -0.00000 0.00001 0.00001 -3.14095 D102 0.00011 0.00000 0.00000 0.00001 0.00001 0.00012 D103 0.00043 -0.00000 -0.00000 -0.00000 -0.00001 0.00042 D104 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D105 -3.14063 -0.00000 -0.00001 -0.00000 -0.00001 -3.14064 D106 -0.00024 -0.00000 -0.00000 -0.00000 -0.00001 -0.00024 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.002811 0.000006 NO RMS Displacement 0.000458 0.000004 NO Predicted change in Energy=-2.688256D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174615 5.334172 7.729207 2 9 0 -0.349501 7.450691 1.366158 3 9 0 2.903036 10.173487 4.808975 4 8 0 2.669486 5.922749 5.014044 5 1 0 1.721171 5.727319 4.968944 6 7 0 5.256457 6.048922 1.668226 7 7 0 4.960718 8.129380 2.528745 8 7 0 4.756708 7.179603 3.486111 9 7 0 1.853094 7.720994 8.754212 10 7 0 -0.049830 9.151235 16.000000 11 6 0 5.256378 7.398578 1.464869 12 6 0 4.934813 5.951668 2.949481 13 6 0 4.376679 7.547072 4.836122 14 6 0 2.857697 7.325568 5.114003 15 6 0 1.977430 8.111589 4.077471 16 6 0 1.169597 7.415343 3.168088 17 6 0 0.429315 8.138353 2.240012 18 6 0 0.423094 9.536512 2.219051 19 6 0 1.249051 10.224357 3.098227 20 6 0 2.011316 9.506805 3.983894 21 6 0 2.501901 7.840527 6.461847 22 6 0 2.168845 7.117942 7.591986 23 6 0 1.758647 5.492812 9.363090 24 6 0 1.629623 6.842975 9.744579 25 6 0 1.271413 7.317486 11.095043 26 6 0 1.093850 6.424738 12.165702 27 6 0 0.754175 6.891550 13.428897 28 6 0 0.586520 8.270193 13.641705 29 6 0 0.763681 9.172215 12.577974 30 6 0 1.102879 8.695233 11.319641 31 6 0 0.235513 8.756135 14.943086 32 1 0 5.486148 7.854012 0.511227 33 1 0 4.820976 5.043130 3.521643 34 1 0 1.137313 6.333844 3.131851 35 1 0 -0.266029 10.039021 1.540961 36 1 0 2.501785 8.917451 6.586255 37 1 0 1.619432 4.614262 9.977058 38 1 0 1.222754 5.357706 12.025747 39 1 0 0.619763 6.196188 14.249474 40 1 0 0.634649 10.235925 12.742946 41 1 0 1.239948 9.385507 10.496191 42 1 0 4.628913 8.595509 4.973364 43 1 0 4.940979 6.937242 5.544888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165139 0.000000 3 F 5.698887 5.463114 0.000000 4 O 2.821955 4.975536 4.262085 0.000000 5 H 2.824753 4.498640 4.603346 0.969293 0.000000 6 N 6.836966 5.786447 5.693411 4.231174 4.847310 7 N 6.528427 5.478198 3.689427 4.036790 4.713717 8 N 5.298743 5.535437 3.761570 2.875893 3.677283 9 N 2.617429 7.714132 4.762561 4.229544 4.280233 10 N 9.376788 14.735366 11.619099 11.768987 11.685198 11 C 7.280176 5.606990 4.941800 4.633219 5.250651 12 C 5.553897 5.716464 5.040793 3.065120 3.802113 13 C 4.256283 5.864019 3.011713 2.363173 3.221935 14 C 3.357313 4.934382 2.864566 1.418914 1.966503 15 C 4.592179 3.633540 2.375556 2.479341 2.558346 16 C 5.113232 2.357088 3.647558 2.808034 2.529177 17 C 6.406306 1.357591 4.106171 4.197918 3.863812 18 C 7.147678 2.382222 3.641916 5.090927 4.874101 19 C 6.798276 3.639870 2.380108 4.918518 4.893447 20 C 5.609358 4.080883 1.385781 3.786800 3.916506 21 C 2.827567 5.852223 2.887143 2.408754 2.702581 22 C 1.789049 6.724116 4.197682 2.885293 3.002431 23 C 1.693450 8.498736 6.630106 4.464155 4.400559 24 C 2.575894 8.630423 6.088849 4.930122 4.905075 25 C 4.009758 9.863889 7.094616 6.393626 6.345077 26 C 4.694665 10.943765 8.452673 7.340357 7.257634 27 C 6.076968 12.126022 9.470573 8.684282 8.594261 28 C 6.789691 12.338427 9.327695 9.180729 9.108811 29 C 6.342858 11.397703 8.120143 8.450098 8.407225 30 C 5.033545 10.135587 6.914808 7.064098 7.037198 31 C 8.216447 13.652084 10.574723 10.608401 10.529217 32 H 8.331571 5.911715 5.524768 5.651435 6.210404 33 H 4.979108 6.097237 5.626391 2.762227 3.488780 34 H 4.817782 2.564300 4.546799 2.461545 2.020810 35 H 8.147805 2.595569 4.554226 6.133779 5.855835 36 H 3.775350 6.126225 2.212996 3.386475 3.660873 37 H 2.424734 9.277373 7.698162 5.238919 5.131321 38 H 4.400779 10.976312 8.837244 7.181664 7.084032 39 H 6.758293 12.980489 10.495487 9.464106 9.357413 40 H 7.178876 11.754038 8.252113 9.081849 9.052246 41 H 4.994309 9.467174 5.977558 6.639896 6.645628 42 H 4.924892 6.253571 2.344289 3.314310 4.084299 43 H 3.872189 6.761257 3.894619 2.543751 3.487519 6 7 8 9 10 6 N 0.000000 7 N 2.270740 0.000000 8 N 2.198385 1.363908 0.000000 9 N 8.036784 6.969974 6.039616 0.000000 10 N 15.594255 14.409181 13.549449 7.626806 0.000000 11 C 1.364889 1.324130 2.093571 8.051137 15.572337 12 C 1.324586 2.218135 1.351858 6.806057 14.331782 13 C 3.613036 2.450341 1.449822 4.663706 12.116084 14 C 4.388309 3.428173 2.505510 3.796934 11.414539 15 C 4.561915 3.361379 2.990433 4.694670 12.138260 16 C 4.562796 3.910397 3.608888 5.636077 13.006087 17 C 5.290931 4.540601 4.604161 6.681028 13.805535 18 C 5.985656 4.760878 5.093198 6.931762 13.794443 19 C 5.961414 4.299966 4.660970 6.214648 13.011320 20 C 5.277330 3.565631 3.633295 5.096085 12.196785 21 C 5.811732 4.647419 3.791567 2.385408 9.960203 22 C 6.765137 5.869750 4.853766 1.346900 8.930370 23 C 8.470825 7.994562 6.809737 2.311807 7.791227 24 C 8.888865 8.051043 7.004313 1.342269 6.875967 25 C 10.312842 9.362243 8.370313 2.445539 5.400641 26 C 11.298917 10.522804 9.451013 3.727599 4.841863 27 C 12.621170 11.749065 10.722044 4.873221 3.516131 28 C 13.042491 11.943673 11.032495 5.078723 2.596677 29 C 12.205023 10.940275 10.128017 4.232496 3.517457 30 C 10.835358 9.616806 8.775636 2.844889 4.841739 31 C 14.448556 13.297978 12.417283 6.479988 1.163870 32 H 2.156329 2.102923 3.136374 9.009082 16.499453 33 H 2.153234 3.245045 2.137735 6.584759 14.011091 34 H 4.380722 4.266862 3.733743 5.835021 13.226347 35 H 6.814318 5.651666 6.098177 7.867332 14.487882 36 H 6.324846 4.809448 4.209000 2.559755 9.756229 37 H 9.182750 8.888060 7.652181 3.346900 7.723108 38 H 11.136731 10.575802 9.419847 4.084777 5.639594 39 H 13.409266 12.647395 11.572873 5.834728 3.499286 40 H 12.709899 11.290806 10.584019 4.870266 3.500495 41 H 10.256613 8.882690 8.147075 2.486170 5.657767 42 H 4.219342 2.510683 2.057435 4.771242 11.991087 43 H 3.989630 3.243255 2.081167 4.522063 11.794885 11 12 13 14 15 11 C 0.000000 12 C 2.097862 0.000000 13 C 3.487301 2.533031 0.000000 14 C 4.367514 3.299571 1.559995 0.000000 15 C 4.252713 3.831936 2.578881 1.570701 0.000000 16 C 4.427529 4.045613 3.617328 2.577659 1.401545 17 C 4.944558 5.058107 4.761416 3.849349 2.402838 18 C 5.338556 5.808635 5.141766 4.381360 2.810709 19 C 5.168323 5.644718 4.468802 3.879958 2.439927 20 C 4.617417 4.717611 3.187756 2.598327 1.398761 21 C 5.722959 4.671571 2.498778 1.486088 2.456379 22 C 6.866817 5.528438 3.557171 2.580315 3.657293 23 C 8.845788 7.171678 5.618498 4.756222 5.902850 24 C 9.056249 7.608684 5.668776 4.814904 5.817772 25 C 10.422417 9.035272 6.990671 6.187826 7.097562 26 C 11.523143 9.995775 8.109213 7.324555 8.309372 27 C 12.793157 11.321629 9.348156 8.587819 9.509680 28 C 13.070678 11.773142 9.613870 8.875374 9.666146 29 C 12.117393 10.976254 8.696615 7.969057 8.651975 30 C 10.772623 9.605751 7.353370 6.592823 7.318095 31 C 14.446950 13.183134 10.989167 10.272937 11.023217 32 H 1.081503 3.141332 4.475472 5.326683 5.009545 33 H 3.157218 1.079708 2.862687 3.405818 4.220206 34 H 4.569375 3.821037 3.856158 2.805738 2.181828 35 H 6.121659 6.763072 6.214711 5.466912 3.896406 36 H 6.010270 5.285983 2.907942 2.197337 2.686700 37 H 9.666290 7.884621 6.529396 5.703840 6.867649 38 H 11.487707 9.823990 8.150538 7.370056 8.445621 39 H 13.652474 12.098318 10.224993 9.473155 10.439429 40 H 12.514229 11.522076 9.151534 8.462440 9.022546 41 H 10.081884 9.077231 6.727206 5.985684 6.585342 42 H 3.759773 3.343587 1.087050 2.183972 2.840275 43 H 4.118114 2.776245 1.092097 2.162526 3.509277 16 17 18 19 20 16 C 0.000000 17 C 1.389995 0.000000 18 C 2.440757 1.398330 0.000000 19 C 2.811006 2.399982 1.388627 0.000000 20 C 2.397549 2.723327 2.374447 1.371253 0.000000 21 C 3.578360 4.712558 5.019872 4.308854 3.026121 22 C 4.545087 5.719338 6.145369 5.539829 4.330105 23 C 6.513153 7.713900 8.317001 7.867383 6.716527 24 C 6.617361 7.709557 8.083590 7.466765 6.358237 25 C 7.928213 8.932778 9.188414 8.508787 7.477233 26 C 9.052297 10.094424 10.443606 9.832613 8.791067 27 C 10.282564 11.262824 11.522416 10.866243 9.880690 28 C 10.524610 11.403539 11.493794 10.743493 9.840354 29 C 9.581092 10.394909 10.370920 9.550298 8.690613 30 C 8.251690 9.121593 9.164638 8.363685 7.436201 31 C 11.887843 12.719564 12.749323 11.978465 11.127482 32 H 5.087627 5.351739 5.601962 5.501281 5.183203 33 H 4.368634 5.523556 6.420949 6.307380 5.294550 34 H 1.082588 2.133750 3.405935 3.892263 3.399638 35 H 3.404740 2.141195 1.089593 2.180572 3.381933 36 H 3.964204 4.877699 4.876131 3.929845 2.712965 37 H 7.376346 8.584724 9.265336 8.884181 7.746520 38 H 9.093669 10.204026 10.689862 10.167871 9.083405 39 H 11.161799 12.166982 12.487094 11.873182 10.875603 40 H 9.995987 10.712311 10.549232 9.664276 8.896506 41 H 7.588649 8.389101 8.318720 7.445376 6.558943 42 H 4.076601 5.031583 5.114747 4.194372 2.943014 43 H 4.483422 5.720138 6.182934 5.515579 4.197890 21 22 23 24 25 21 C 0.000000 22 C 1.382125 0.000000 23 C 3.805444 2.438467 0.000000 24 C 3.540100 2.236074 1.408943 0.000000 25 C 4.822258 3.621686 2.562517 1.475543 0.000000 26 C 6.043262 4.749213 3.027387 2.514718 1.405289 27 C 7.245335 6.010164 4.415452 3.787211 2.428133 28 C 7.443363 6.358501 5.233954 4.279323 2.803965 29 C 6.496292 5.572665 4.986325 3.768732 2.428352 30 C 5.126982 4.185636 3.809675 2.487799 1.406071 31 C 8.826452 7.775610 6.641202 5.712109 4.236771 32 H 6.657011 7.853881 9.890653 10.057324 11.404780 33 H 4.674221 5.282644 6.610792 7.221434 8.667668 34 H 3.901419 4.644532 6.318365 6.650546 8.024834 35 H 6.058872 7.146763 9.271086 9.005974 10.052410 36 H 1.084086 2.088199 4.471154 3.878032 4.939927 37 H 4.852242 3.501263 1.080828 2.240828 2.945917 38 H 6.225560 4.863307 2.719407 2.752325 2.170096 39 H 8.178840 6.897204 5.066413 4.661783 3.410629 40 H 6.976873 6.213531 5.931603 4.635978 3.411501 41 H 4.500602 3.799883 4.087302 2.679783 2.153212 42 H 2.703657 3.884883 6.093837 5.901831 7.097964 43 H 2.757869 3.450795 5.176126 5.348960 6.664422 26 27 28 29 30 26 C 0.000000 27 C 1.388868 0.000000 28 C 2.416955 1.405009 0.000000 29 C 2.797786 2.434254 1.405900 0.000000 30 C 2.423025 2.797111 2.416458 1.387793 0.000000 31 C 3.726394 2.457327 1.432807 2.458829 3.726310 32 H 12.536422 13.790725 14.021021 13.024812 11.693695 33 H 9.514203 10.867805 11.435043 10.748400 9.379279 34 H 9.034412 10.319253 10.700928 9.870420 8.521575 35 H 11.304752 12.339789 12.259021 11.118781 9.965051 36 H 6.271055 7.347120 7.339385 6.243926 4.940776 37 H 2.888637 4.224914 5.278483 5.317143 4.327088 38 H 1.083864 2.130980 3.390973 3.881518 3.413509 39 H 2.149209 1.083947 2.161477 3.416338 3.881050 40 H 3.881909 3.416088 2.161987 1.084133 2.149132 41 H 3.402170 3.880278 3.400758 2.146192 1.083206 42 H 8.302929 9.455850 9.570105 8.550012 7.260723 43 H 7.674518 8.926870 9.289592 8.479930 7.153273 31 32 33 34 35 31 C 0.000000 32 H 15.383808 0.000000 33 H 12.855435 4.172064 0.000000 34 H 12.090740 5.300090 3.922659 0.000000 35 H 13.472724 6.238762 7.399976 4.269501 0.000000 36 H 8.660175 6.851517 5.457183 4.524347 5.862909 37 H 6.613000 10.726110 7.218462 7.074338 10.205426 38 H 4.586374 12.529654 9.239369 8.947711 11.578511 39 H 2.679939 14.668657 11.578691 11.130514 13.306325 40 H 2.681362 13.372565 11.380812 10.385184 11.239860 41 H 4.602159 10.957883 8.962383 7.972245 9.104460 42 H 10.896014 4.603839 3.842366 4.549458 6.150250 43 H 10.666578 5.145427 2.774091 4.544746 7.263979 36 37 38 39 40 36 H 0.000000 37 H 5.549192 0.000000 38 H 6.625389 2.215217 0.000000 39 H 8.346988 4.664264 2.451859 0.000000 40 H 6.567299 6.342163 4.965608 4.311534 0.000000 41 H 4.135083 4.814383 4.308482 4.964223 2.477399 42 H 2.688817 7.067125 8.474750 10.386348 8.888842 43 H 3.309885 6.006084 7.636862 9.746378 9.013203 41 42 43 41 H 0.000000 42 H 6.527695 0.000000 43 H 6.648837 1.781537 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): 0.3099838 0.0578087 0.0546173 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7174555952 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41437.chk" B after Tr= 0.000596 -0.000335 0.000195 Rot= 1.000000 0.000006 -0.000002 -0.000022 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2648. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3239 1062. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 103. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2849 1270. Error on total polarization charges = 0.01040 SCF Done: E(RB3LYP) = -1754.75204972 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001901 -0.000005449 0.000002481 2 9 0.000000869 0.000002935 0.000000788 3 9 0.000008528 0.000006917 0.000007314 4 8 -0.000007957 -0.000002116 -0.000004197 5 1 0.000005428 0.000001269 0.000001306 6 7 0.000001329 -0.000000426 0.000005128 7 7 0.000002923 -0.000003409 -0.000001835 8 7 -0.000004264 -0.000002538 0.000005995 9 7 0.000000192 -0.000002670 -0.000003650 10 7 0.000001644 0.000001008 0.000005427 11 6 -0.000002855 0.000003923 -0.000006390 12 6 -0.000002256 -0.000002980 -0.000007108 13 6 -0.000000614 -0.000004385 -0.000001740 14 6 0.000007908 0.000004718 -0.000000568 15 6 -0.000000687 -0.000005367 0.000001293 16 6 -0.000000340 0.000007342 -0.000003501 17 6 -0.000003712 -0.000005980 -0.000003169 18 6 0.000002499 0.000010265 0.000004863 19 6 0.000006720 -0.000002244 0.000005592 20 6 -0.000013929 -0.000000096 -0.000014764 21 6 -0.000005407 -0.000000867 0.000005839 22 6 -0.000000531 0.000007539 0.000001988 23 6 0.000000687 0.000005702 -0.000000722 24 6 0.000000066 -0.000004909 -0.000003222 25 6 -0.000000219 -0.000002083 0.000004126 26 6 0.000000375 -0.000001622 -0.000005117 27 6 -0.000000242 -0.000001685 0.000004179 28 6 0.000000952 0.000000801 0.000004279 29 6 0.000001333 0.000002905 -0.000000374 30 6 0.000002226 -0.000001054 0.000000550 31 6 0.000001656 -0.000004081 -0.000007654 32 1 -0.000000632 0.000000044 0.000000107 33 1 -0.000002563 0.000001074 0.000001079 34 1 0.000000185 0.000001687 0.000005325 35 1 0.000000404 -0.000000097 0.000000458 36 1 0.000001054 -0.000001350 -0.000001734 37 1 -0.000000644 -0.000000338 -0.000001627 38 1 -0.000001558 0.000000878 0.000000441 39 1 0.000000246 0.000000231 -0.000001442 40 1 0.000002449 -0.000001752 0.000000346 41 1 0.000001263 -0.000000484 0.000000463 42 1 0.000000829 -0.000002337 -0.000000150 43 1 -0.000001454 0.000001082 -0.000000400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014764 RMS 0.000003922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012141 RMS 0.000001948 Search for a local minimum. Step number 16 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -4.01D-09 DEPred=-2.69D-09 R= 1.49D+00 Trust test= 1.49D+00 RLast= 1.38D-03 DXMaxT set to 1.34D-01 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00070 0.00251 0.00816 0.00994 0.01103 Eigenvalues --- 0.01190 0.01469 0.01501 0.01614 0.01732 Eigenvalues --- 0.01747 0.01761 0.01947 0.02015 0.02018 Eigenvalues --- 0.02022 0.02083 0.02088 0.02127 0.02129 Eigenvalues --- 0.02136 0.02158 0.02162 0.02165 0.02203 Eigenvalues --- 0.02244 0.02290 0.02337 0.02407 0.02445 Eigenvalues --- 0.02451 0.02742 0.03746 0.04405 0.04788 Eigenvalues --- 0.05493 0.06467 0.06763 0.06881 0.07602 Eigenvalues --- 0.07979 0.08263 0.09419 0.12098 0.13022 Eigenvalues --- 0.15746 0.15781 0.15980 0.16000 0.16003 Eigenvalues --- 0.16006 0.16007 0.16014 0.16089 0.16245 Eigenvalues --- 0.17060 0.18080 0.20129 0.22016 0.22358 Eigenvalues --- 0.22452 0.23003 0.23327 0.23685 0.23861 Eigenvalues --- 0.23920 0.24080 0.24622 0.24902 0.24966 Eigenvalues --- 0.25035 0.25104 0.25202 0.25780 0.26461 Eigenvalues --- 0.26993 0.27858 0.31308 0.32828 0.34141 Eigenvalues --- 0.34440 0.34680 0.35014 0.35132 0.35284 Eigenvalues --- 0.35379 0.35397 0.35535 0.35565 0.35745 Eigenvalues --- 0.35898 0.36033 0.36162 0.36917 0.38621 Eigenvalues --- 0.38888 0.40156 0.40739 0.41279 0.41917 Eigenvalues --- 0.42495 0.44043 0.44591 0.44848 0.45049 Eigenvalues --- 0.45717 0.46103 0.46125 0.46611 0.47764 Eigenvalues --- 0.48688 0.49968 0.50516 0.50836 0.52402 Eigenvalues --- 0.52658 0.53500 0.54458 0.55047 0.58584 Eigenvalues --- 0.62891 0.65096 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.77512315D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00096097 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38081 0.00000 -0.00004 0.00001 -0.00003 3.38079 R2 3.20016 -0.00000 0.00000 0.00000 0.00001 3.20016 R3 2.56548 -0.00000 0.00001 -0.00001 0.00000 2.56548 R4 2.61875 0.00001 -0.00004 0.00002 -0.00002 2.61872 R5 1.83170 -0.00001 -0.00001 0.00000 -0.00001 1.83169 R6 2.68136 0.00000 -0.00002 0.00001 -0.00001 2.68134 R7 2.57927 0.00000 -0.00000 0.00000 -0.00000 2.57926 R8 2.50310 -0.00000 0.00001 -0.00000 0.00000 2.50311 R9 2.57741 0.00000 -0.00000 -0.00000 -0.00000 2.57741 R10 2.50224 -0.00000 0.00000 0.00000 0.00000 2.50225 R11 2.55464 -0.00000 -0.00001 0.00000 -0.00000 2.55464 R12 2.73977 -0.00000 -0.00001 -0.00000 -0.00001 2.73976 R13 2.54527 -0.00000 0.00000 -0.00000 -0.00000 2.54527 R14 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R15 2.19940 0.00001 0.00000 0.00000 0.00000 2.19940 R16 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R17 2.04035 -0.00000 0.00000 -0.00000 0.00000 2.04035 R18 2.94796 -0.00000 -0.00000 -0.00000 -0.00000 2.94796 R19 2.05423 -0.00000 -0.00000 0.00000 -0.00000 2.05423 R20 2.06376 -0.00000 -0.00000 -0.00000 -0.00000 2.06376 R21 2.96819 0.00000 0.00002 0.00000 0.00002 2.96822 R22 2.80830 0.00000 -0.00001 -0.00000 -0.00001 2.80829 R23 2.64854 -0.00000 -0.00000 0.00000 0.00000 2.64854 R24 2.64327 0.00000 -0.00000 0.00000 0.00000 2.64328 R25 2.62671 -0.00000 -0.00000 -0.00000 -0.00000 2.62671 R26 2.04579 -0.00000 -0.00000 0.00000 0.00000 2.04579 R27 2.64246 0.00001 -0.00000 0.00001 0.00000 2.64246 R28 2.62412 -0.00000 0.00000 -0.00000 -0.00000 2.62412 R29 2.05903 -0.00000 -0.00000 0.00000 -0.00000 2.05903 R30 2.59129 -0.00001 0.00002 -0.00001 0.00001 2.59130 R31 2.61184 -0.00000 0.00001 -0.00000 0.00001 2.61184 R32 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R33 2.66252 -0.00001 0.00000 -0.00000 -0.00000 2.66252 R34 2.04247 -0.00000 -0.00000 0.00000 0.00000 2.04247 R35 2.78837 0.00000 0.00000 0.00000 0.00001 2.78838 R36 2.65561 -0.00000 0.00000 -0.00000 -0.00000 2.65561 R37 2.65709 -0.00000 -0.00000 0.00000 0.00000 2.65709 R38 2.62458 0.00000 0.00000 -0.00000 -0.00000 2.62458 R39 2.04821 -0.00000 -0.00001 0.00000 -0.00001 2.04820 R40 2.65508 0.00000 -0.00000 0.00000 0.00000 2.65508 R41 2.04836 -0.00000 -0.00000 0.00000 -0.00000 2.04836 R42 2.65677 0.00000 -0.00000 0.00000 -0.00000 2.65676 R43 2.70761 -0.00000 0.00000 -0.00000 -0.00000 2.70761 R44 2.62255 0.00000 0.00000 -0.00000 0.00000 2.62255 R45 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 R46 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 A1 1.55060 -0.00000 0.00001 -0.00000 0.00000 1.55061 A2 1.90963 0.00000 -0.00001 0.00001 0.00001 1.90964 A3 1.78924 0.00000 0.00001 -0.00001 -0.00000 1.78924 A4 1.78547 0.00000 -0.00000 -0.00000 -0.00000 1.78547 A5 1.91154 -0.00000 0.00001 -0.00001 0.00000 1.91154 A6 2.11334 0.00000 0.00002 -0.00000 0.00002 2.11336 A7 2.25801 0.00000 -0.00003 0.00001 -0.00002 2.25799 A8 1.96364 0.00000 -0.00000 0.00000 -0.00000 1.96364 A9 2.01093 -0.00000 -0.00001 0.00001 -0.00000 2.01093 A10 2.15050 0.00000 0.00001 -0.00000 0.00000 2.15051 A11 2.12173 0.00000 -0.00000 -0.00000 -0.00000 2.12173 A12 1.92759 0.00000 -0.00001 0.00001 -0.00000 1.92759 A13 2.21426 0.00000 -0.00001 0.00000 -0.00001 2.21426 A14 2.14133 -0.00000 0.00002 -0.00001 0.00001 2.14134 A15 1.96612 -0.00000 -0.00001 -0.00000 -0.00001 1.96611 A16 1.87674 -0.00000 0.00002 0.00001 0.00003 1.87677 A17 1.90429 0.00000 -0.00002 -0.00000 -0.00002 1.90426 A18 1.91813 0.00000 0.00001 0.00001 0.00002 1.91815 A19 1.88413 -0.00000 -0.00001 -0.00001 -0.00002 1.88411 A20 1.91424 -0.00000 0.00001 -0.00000 0.00000 1.91425 A21 1.83070 -0.00000 -0.00001 0.00001 -0.00000 1.83070 A22 1.95403 -0.00000 0.00000 -0.00000 -0.00000 1.95403 A23 1.95490 -0.00000 0.00000 0.00000 0.00000 1.95490 A24 1.93595 0.00000 0.00002 0.00000 0.00002 1.93597 A25 1.92355 0.00000 0.00003 0.00001 0.00004 1.92359 A26 1.86601 -0.00000 -0.00004 -0.00002 -0.00006 1.86595 A27 2.09741 -0.00000 -0.00001 -0.00000 -0.00001 2.09740 A28 2.12908 0.00001 0.00000 0.00000 0.00001 2.12909 A29 2.05564 -0.00000 0.00001 -0.00000 0.00001 2.05564 A30 2.07350 0.00000 -0.00000 0.00000 -0.00000 2.07350 A31 2.13552 -0.00001 0.00003 -0.00002 0.00001 2.13553 A32 2.07305 0.00000 -0.00003 0.00002 -0.00001 2.07303 A33 2.06216 0.00000 -0.00000 0.00000 -0.00000 2.06216 A34 2.08779 0.00000 0.00000 -0.00000 0.00000 2.08779 A35 2.13231 -0.00000 -0.00000 -0.00000 -0.00000 2.13231 A36 2.07504 0.00000 0.00000 0.00000 0.00000 2.07504 A37 2.06380 -0.00000 0.00001 -0.00001 0.00000 2.06380 A38 2.14332 0.00000 -0.00001 0.00000 -0.00000 2.14332 A39 2.07187 -0.00000 -0.00000 0.00000 0.00000 2.07187 A40 2.04387 0.00000 0.00001 0.00000 0.00001 2.04388 A41 2.08347 -0.00000 -0.00000 0.00000 -0.00000 2.08347 A42 2.15520 0.00000 -0.00001 0.00000 -0.00001 2.15519 A43 2.23718 -0.00000 0.00001 -0.00001 0.00000 2.23718 A44 2.03570 -0.00000 0.00001 -0.00000 0.00001 2.03571 A45 2.01030 0.00000 -0.00002 0.00001 -0.00001 2.01030 A46 1.96166 -0.00000 0.00001 -0.00000 0.00001 1.96166 A47 2.19346 -0.00000 0.00002 -0.00001 0.00001 2.19347 A48 2.12702 0.00000 -0.00002 0.00001 -0.00001 2.12700 A49 1.95358 0.00000 -0.00000 0.00000 -0.00000 1.95358 A50 2.09852 -0.00000 -0.00003 -0.00000 -0.00003 2.09848 A51 2.23107 0.00000 0.00003 0.00000 0.00003 2.23111 A52 1.99524 0.00000 -0.00001 -0.00000 -0.00001 1.99524 A53 2.10058 0.00000 -0.00002 0.00000 -0.00002 2.10056 A54 2.18733 -0.00000 0.00003 -0.00000 0.00003 2.18736 A55 2.12195 0.00000 0.00002 -0.00000 0.00002 2.12197 A56 2.08334 -0.00000 -0.00001 0.00000 -0.00001 2.08333 A57 2.07789 0.00000 -0.00001 0.00000 -0.00001 2.07788 A58 2.10635 -0.00000 0.00001 -0.00000 0.00001 2.10636 A59 2.10832 0.00000 0.00001 0.00000 0.00001 2.10833 A60 2.06851 -0.00000 -0.00001 -0.00000 -0.00002 2.06849 A61 2.09064 -0.00000 0.00000 0.00000 0.00000 2.09064 A62 2.09814 -0.00000 0.00000 -0.00000 -0.00000 2.09813 A63 2.09441 0.00000 -0.00000 0.00000 -0.00000 2.09441 A64 2.09430 -0.00000 -0.00001 0.00000 -0.00001 2.09430 A65 2.09392 -0.00000 0.00000 -0.00000 0.00000 2.09393 A66 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A67 2.09015 -0.00000 0.00000 -0.00000 0.00000 2.09015 A68 2.09368 0.00000 -0.00000 0.00000 0.00000 2.09368 A69 2.09935 0.00000 -0.00000 0.00000 -0.00000 2.09935 A70 2.10703 0.00000 0.00001 0.00000 0.00001 2.10704 A71 2.08038 -0.00000 -0.00000 0.00000 -0.00000 2.08038 A72 2.09577 -0.00000 -0.00000 -0.00000 -0.00001 2.09576 A73 3.14195 -0.00000 -0.00001 0.00000 -0.00001 3.14194 A74 3.14135 0.00000 0.00007 -0.00003 0.00004 3.14138 D1 -0.00682 -0.00000 0.00009 -0.00007 0.00001 -0.00680 D2 3.08615 0.00000 0.00010 -0.00004 0.00006 3.08620 D3 0.00160 0.00000 -0.00005 0.00007 0.00002 0.00163 D4 3.13728 0.00000 0.00008 0.00004 0.00012 3.13740 D5 -2.91203 0.00000 0.00025 -0.00008 0.00017 -2.91186 D6 -0.81115 -0.00000 0.00027 -0.00007 0.00020 -0.81095 D7 1.28475 -0.00000 0.00022 -0.00009 0.00013 1.28488 D8 0.00203 0.00000 -0.00008 0.00012 0.00004 0.00208 D9 3.13619 0.00000 -0.00002 0.00003 0.00001 3.13620 D10 -0.00400 -0.00000 0.00006 -0.00013 -0.00007 -0.00406 D11 3.13783 -0.00000 0.00004 -0.00003 0.00001 3.13784 D12 -0.00320 0.00000 -0.00002 -0.00002 -0.00004 -0.00323 D13 -3.12094 -0.00000 0.00007 -0.00002 0.00005 -3.12089 D14 0.00071 -0.00000 0.00006 -0.00006 -0.00001 0.00070 D15 -3.13359 0.00000 -0.00000 0.00003 0.00003 -3.13356 D16 0.00477 0.00000 -0.00003 0.00010 0.00007 0.00484 D17 -3.13705 -0.00000 -0.00001 0.00000 -0.00000 -3.13705 D18 3.11994 0.00000 -0.00013 0.00010 -0.00003 3.11991 D19 -0.02188 0.00000 -0.00010 0.00001 -0.00010 -0.02198 D20 1.78852 0.00000 -0.00036 0.00006 -0.00030 1.78822 D21 -0.32750 0.00000 -0.00038 0.00004 -0.00034 -0.32784 D22 -2.40254 0.00000 -0.00038 0.00004 -0.00034 -2.40289 D23 -1.32399 0.00000 -0.00025 0.00005 -0.00019 -1.32419 D24 2.84317 -0.00000 -0.00027 0.00003 -0.00023 2.84294 D25 0.76813 0.00000 -0.00028 0.00004 -0.00024 0.76789 D26 0.01037 -0.00000 -0.00010 0.00005 -0.00005 0.01032 D27 -3.08471 -0.00000 -0.00012 0.00002 -0.00009 -3.08480 D28 -0.00932 0.00000 0.00007 0.00000 0.00007 -0.00925 D29 3.14063 0.00000 0.00005 -0.00003 0.00003 3.14065 D30 1.13018 -0.00000 0.00004 -0.00013 -0.00009 1.13009 D31 -0.98265 0.00000 0.00003 -0.00013 -0.00010 -0.98276 D32 -3.04575 -0.00000 0.00005 -0.00012 -0.00007 -3.04582 D33 -3.06073 -0.00000 0.00007 -0.00012 -0.00005 -3.06078 D34 1.10961 0.00000 0.00006 -0.00012 -0.00006 1.10956 D35 -0.95349 -0.00000 0.00008 -0.00011 -0.00002 -0.95351 D36 -0.97355 -0.00000 0.00007 -0.00012 -0.00004 -0.97359 D37 -3.08638 0.00000 0.00006 -0.00012 -0.00006 -3.08644 D38 1.13370 -0.00000 0.00009 -0.00011 -0.00002 1.13368 D39 -0.03752 0.00000 -0.00001 0.00007 0.00006 -0.03746 D40 -3.12858 0.00000 0.00000 0.00004 0.00004 -3.12854 D41 2.00091 -0.00000 -0.00000 0.00008 0.00007 2.00098 D42 -1.09015 -0.00000 0.00001 0.00004 0.00005 -1.09010 D43 -2.18459 0.00000 0.00002 0.00008 0.00010 -2.18449 D44 1.00753 0.00000 0.00003 0.00005 0.00008 1.00761 D45 0.12748 0.00000 -0.00025 0.00001 -0.00023 0.12724 D46 -3.01586 0.00000 -0.00015 0.00002 -0.00013 -3.01600 D47 -1.90357 0.00000 -0.00025 -0.00000 -0.00025 -1.90382 D48 1.23628 0.00000 -0.00016 0.00001 -0.00015 1.23612 D49 2.27401 -0.00000 -0.00027 -0.00000 -0.00027 2.27374 D50 -0.86933 -0.00000 -0.00018 0.00001 -0.00017 -0.86950 D51 -3.11222 0.00000 -0.00002 -0.00001 -0.00003 -3.11225 D52 -0.02223 0.00000 -0.00006 0.00001 -0.00005 -0.02228 D53 -0.01907 0.00000 -0.00003 0.00002 -0.00001 -0.01908 D54 3.07092 0.00000 -0.00007 0.00004 -0.00003 3.07089 D55 0.04803 -0.00000 0.00012 -0.00007 0.00005 0.04808 D56 -3.13254 -0.00000 0.00000 0.00004 0.00005 -3.13250 D57 -3.04419 0.00000 0.00013 -0.00010 0.00003 -3.04416 D58 0.05842 -0.00000 0.00002 0.00001 0.00003 0.05845 D59 -3.14067 -0.00000 -0.00003 0.00002 -0.00002 -3.14068 D60 -0.04558 -0.00000 0.00001 -0.00003 -0.00002 -0.04560 D61 0.05065 -0.00000 0.00000 0.00000 0.00000 0.05066 D62 -3.13744 -0.00000 0.00005 -0.00005 -0.00000 -3.13744 D63 -3.11545 0.00000 0.00006 -0.00004 0.00002 -3.11542 D64 0.07335 0.00000 0.00004 -0.00001 0.00003 0.07338 D65 0.07332 0.00000 0.00001 0.00001 0.00003 0.07334 D66 -3.02107 -0.00000 -0.00001 0.00005 0.00003 -3.02104 D67 -0.03429 -0.00000 -0.00003 0.00002 -0.00001 -0.03429 D68 3.05783 -0.00000 0.00000 -0.00001 -0.00001 3.05782 D69 3.07049 0.00000 -0.00011 0.00009 -0.00002 3.07047 D70 -0.03128 0.00000 0.00001 -0.00003 -0.00002 -0.03130 D71 0.06452 0.00000 0.00016 -0.00000 0.00015 0.06467 D72 -3.13002 -0.00000 0.00018 0.00003 0.00020 -3.12982 D73 -3.07535 0.00000 0.00007 -0.00001 0.00005 -3.07529 D74 0.01330 0.00000 0.00009 0.00002 0.00010 0.01340 D75 0.00396 -0.00000 0.00000 -0.00006 -0.00006 0.00390 D76 3.13672 -0.00000 0.00001 -0.00003 -0.00001 3.13670 D77 -3.13116 -0.00000 -0.00014 -0.00003 -0.00016 -3.13133 D78 0.00159 -0.00000 -0.00013 0.00001 -0.00012 0.00148 D79 -3.08830 -0.00000 -0.00125 -0.00012 -0.00137 -3.08967 D80 0.05331 -0.00000 -0.00121 -0.00012 -0.00133 0.05199 D81 0.06263 -0.00000 -0.00126 -0.00016 -0.00142 0.06121 D82 -3.07895 -0.00000 -0.00122 -0.00016 -0.00137 -3.08032 D83 -3.13941 -0.00000 0.00000 0.00000 0.00000 -3.13941 D84 0.00668 -0.00000 -0.00009 -0.00001 -0.00011 0.00658 D85 0.00216 -0.00000 -0.00004 -0.00000 -0.00004 0.00212 D86 -3.13493 -0.00000 -0.00014 -0.00001 -0.00015 -3.13508 D87 3.13956 0.00000 -0.00000 0.00000 -0.00000 3.13955 D88 -0.00085 0.00000 -0.00001 -0.00000 -0.00002 -0.00087 D89 -0.00202 0.00000 0.00004 0.00000 0.00004 -0.00197 D90 3.14076 0.00000 0.00003 0.00000 0.00003 3.14079 D91 -0.00072 0.00000 0.00002 -0.00000 0.00002 -0.00070 D92 -3.14085 -0.00000 -0.00002 -0.00000 -0.00002 -3.14086 D93 3.13648 0.00000 0.00011 0.00001 0.00012 3.13660 D94 -0.00365 0.00000 0.00008 0.00001 0.00009 -0.00356 D95 -0.00091 0.00000 0.00001 0.00000 0.00001 -0.00090 D96 3.14109 -0.00000 -0.00001 0.00000 -0.00001 3.14109 D97 3.13923 0.00000 0.00004 0.00000 0.00005 3.13927 D98 -0.00196 0.00000 0.00002 0.00001 0.00003 -0.00193 D99 0.00105 0.00000 -0.00001 -0.00000 -0.00001 0.00104 D100 -3.14107 0.00000 -0.00000 0.00000 -0.00000 -3.14107 D101 -3.14095 0.00000 0.00001 -0.00000 0.00001 -3.14094 D102 0.00012 0.00000 0.00002 -0.00000 0.00002 0.00014 D103 0.00042 -0.00000 -0.00001 -0.00000 -0.00002 0.00041 D104 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D105 -3.14064 -0.00000 -0.00002 -0.00000 -0.00003 -3.14067 D106 -0.00024 -0.00000 -0.00001 -0.00000 -0.00001 -0.00026 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.005904 0.000006 NO RMS Displacement 0.000961 0.000004 NO Predicted change in Energy=-4.173454D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175235 5.334176 7.729269 2 9 0 -0.349979 7.450117 1.366900 3 9 0 2.902915 10.173573 4.808850 4 8 0 2.670107 5.922790 5.014114 5 1 0 1.721830 5.727191 4.969012 6 7 0 5.256614 6.049077 1.668070 7 7 0 4.960201 8.129569 2.528275 8 7 0 4.756857 7.179884 3.485872 9 7 0 1.853403 7.720968 8.754225 10 7 0 -0.050418 9.151363 15.999722 11 6 0 5.255892 7.398692 1.464457 12 6 0 4.935303 5.951924 2.949417 13 6 0 4.376972 7.547410 4.835904 14 6 0 2.858078 7.325636 5.114035 15 6 0 1.977461 8.111498 4.077659 16 6 0 1.169534 7.415085 3.168488 17 6 0 0.428912 8.137940 2.240564 18 6 0 0.422432 9.536099 2.219581 19 6 0 1.248483 10.224113 3.098535 20 6 0 2.011098 9.506717 3.984033 21 6 0 2.502349 7.840551 6.461910 22 6 0 2.169311 7.117930 7.592036 23 6 0 1.759086 5.492785 9.363112 24 6 0 1.629866 6.842938 9.744571 25 6 0 1.271452 7.317466 11.094978 26 6 0 1.092208 6.424626 12.165280 27 6 0 0.752367 6.891475 13.428416 28 6 0 0.586217 8.270253 13.641530 29 6 0 0.765033 9.172366 12.578154 30 6 0 1.104383 8.695344 11.319877 31 6 0 0.235035 8.756233 14.942847 32 1 0 5.485234 7.854050 0.510675 33 1 0 4.822006 5.043441 3.521774 34 1 0 1.137431 6.333579 3.132268 35 1 0 -0.266957 10.038472 1.541662 36 1 0 2.502177 8.917471 6.586340 37 1 0 1.620009 4.614207 9.977071 38 1 0 1.219814 5.357473 12.025082 39 1 0 0.616639 6.196032 14.248707 40 1 0 0.637162 10.236180 12.743355 41 1 0 1.242719 9.385692 10.496704 42 1 0 4.629052 8.595897 4.973047 43 1 0 4.941480 6.937716 5.544619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164751 0.000000 3 F 5.698958 5.463108 0.000000 4 O 2.821955 4.975523 4.262099 0.000000 5 H 2.824722 4.498453 4.603360 0.969290 0.000000 6 N 6.836967 5.786839 5.693493 4.231073 4.847115 7 N 6.528445 5.477998 3.689363 4.036558 4.713350 8 N 5.298852 5.535598 3.761588 2.875819 3.677148 9 N 2.617420 7.713678 4.762639 4.229525 4.280222 10 N 9.376824 14.734431 11.619067 11.768964 11.685135 11 C 7.280147 5.606956 4.941805 4.632995 5.250278 12 C 5.553969 5.716918 5.040874 3.065116 3.802062 13 C 4.256479 5.864088 3.011695 2.363163 3.221909 14 C 3.357326 4.934384 2.864593 1.418906 1.966499 15 C 4.592046 3.633540 2.375554 2.479345 2.558277 16 C 5.112958 2.357089 3.647554 2.808025 2.529013 17 C 6.405982 1.357594 4.106164 4.197907 3.863648 18 C 7.147386 2.382227 3.641906 5.090920 4.873971 19 C 6.798091 3.639875 2.380100 4.918520 4.893368 20 C 5.609262 4.080891 1.385769 3.786805 3.916462 21 C 2.827563 5.852123 2.887222 2.408747 2.702636 22 C 1.789035 6.723800 4.197768 2.885279 3.002440 23 C 1.693452 8.498160 6.630190 4.464151 4.400506 24 C 2.575894 8.629822 6.088935 4.930111 4.905029 25 C 4.009771 9.863171 7.094676 6.393611 6.345020 26 C 4.694701 10.942419 8.452829 7.340352 7.257348 27 C 6.077007 12.124662 9.470689 8.684270 8.594006 28 C 6.789724 12.337570 9.327698 9.180713 9.108751 29 C 6.342874 11.397439 8.120039 8.450074 8.407362 30 C 5.033551 10.135458 6.914720 7.064077 7.037376 31 C 8.216481 13.651173 10.574703 10.608379 10.529152 32 H 8.331504 5.911514 5.524750 5.651165 6.209953 33 H 4.979250 6.097951 5.626520 2.762427 3.488997 34 H 4.817495 2.564288 4.546802 2.461542 2.020609 35 H 8.147465 2.595576 4.554213 6.133768 5.855694 36 H 3.775338 6.126213 2.213110 3.386475 3.660954 37 H 2.424716 9.276761 7.698241 5.238897 5.131253 38 H 4.400839 10.974528 8.837514 7.181685 7.083561 39 H 6.758335 12.978753 10.495656 9.464095 9.357029 40 H 7.178883 11.754162 8.251904 9.081815 9.052508 41 H 4.994303 9.467653 5.977348 6.639873 6.646018 42 H 4.925119 6.253627 2.344263 3.314310 4.084291 43 H 3.872485 6.761319 3.894596 2.543746 3.487526 6 7 8 9 10 6 N 0.000000 7 N 2.270740 0.000000 8 N 2.198383 1.363907 0.000000 9 N 8.036831 6.970050 6.039732 0.000000 10 N 15.594391 14.409380 13.549652 7.626781 0.000000 11 C 1.364888 1.324132 2.093569 8.051181 15.572499 12 C 1.324587 2.218134 1.351856 6.806131 14.331932 13 C 3.613025 2.450350 1.449819 4.663878 12.116323 14 C 4.388308 3.428029 2.505498 3.796926 11.414500 15 C 4.562077 3.361198 2.990512 4.694484 12.137924 16 C 4.563053 3.910181 3.609008 5.635752 13.005519 17 C 5.291295 4.540422 4.604321 6.680630 13.804753 18 C 5.986051 4.760774 5.093376 6.931374 13.793618 19 C 5.961734 4.299903 4.661121 6.214378 13.010710 20 C 5.277531 3.565525 3.633387 5.095930 12.196430 21 C 5.811734 4.647370 3.791581 2.385401 9.960156 22 C 6.765150 5.869766 4.853845 1.346899 8.930355 23 C 8.470882 7.994671 6.809911 2.311804 7.791282 24 C 8.888947 8.051178 7.004493 1.342271 6.875980 25 C 10.312949 9.362413 8.370512 2.445528 5.400651 26 C 11.299324 10.523310 9.451570 3.727628 4.841863 27 C 12.621554 11.749545 10.722560 4.873233 3.516130 28 C 13.042621 11.943867 11.032703 5.078703 2.596676 29 C 12.204883 10.940151 10.127893 4.232439 3.517461 30 C 10.835180 9.616636 8.775467 2.844821 4.841742 31 C 14.448691 13.298176 12.417489 6.479964 1.163871 32 H 2.156330 2.102922 3.136372 9.009108 16.499607 33 H 2.153232 3.245046 2.137738 6.584853 14.011235 34 H 4.380923 4.266609 3.733834 5.834712 13.225818 35 H 6.814770 5.651593 6.098376 7.866881 14.486869 36 H 6.324871 4.809424 4.209001 2.559736 9.756137 37 H 9.182769 8.888150 7.652332 3.346908 7.723240 38 H 11.137404 10.576594 9.420720 4.084856 5.639579 39 H 13.409825 12.648068 11.573590 5.834754 3.499285 40 H 12.709568 11.290453 10.583658 4.870184 3.500503 41 H 10.256175 8.882194 8.146564 2.486056 5.657767 42 H 4.219360 2.510782 2.057453 4.771481 11.991395 43 H 3.989565 3.243331 2.081147 4.522308 11.795272 11 12 13 14 15 11 C 0.000000 12 C 2.097861 0.000000 13 C 3.487302 2.533011 0.000000 14 C 4.367410 3.299624 1.559994 0.000000 15 C 4.252650 3.832169 2.578912 1.570714 0.000000 16 C 4.427450 4.045966 3.617381 2.577661 1.401545 17 C 4.944550 5.058527 4.761480 3.849353 2.402835 18 C 5.338639 5.809043 5.141830 4.381368 2.810704 19 C 5.168418 5.645040 4.468852 3.879975 2.439925 20 C 4.617437 4.717833 3.187777 2.598344 1.398761 21 C 5.722917 4.671593 2.498807 1.486085 2.456333 22 C 6.866807 5.528489 3.557314 2.580316 3.657162 23 C 8.845840 7.171795 5.618756 4.756236 5.902657 24 C 9.056336 7.608806 5.669028 4.814911 5.817556 25 C 10.422538 9.035412 6.990932 6.187821 7.097303 26 C 11.523571 9.996247 8.109874 7.324627 8.308960 27 C 12.793566 11.322064 9.348758 8.587867 9.509257 28 C 13.070830 11.773295 9.614123 8.875349 9.665837 29 C 12.117260 10.976109 8.696494 7.968960 8.651811 30 C 10.772448 9.605566 7.353196 6.592725 7.317982 31 C 14.447108 13.183286 10.989413 10.272902 11.022888 32 H 1.081503 3.141332 4.475475 5.326546 5.009404 33 H 3.157217 1.079709 2.862666 3.405983 4.220595 34 H 4.569221 3.821377 3.856214 2.805745 2.181836 35 H 6.121786 6.763517 6.214781 5.466916 3.896398 36 H 6.010269 5.285999 2.907911 2.197337 2.686709 37 H 9.666313 7.884706 6.529635 5.703840 6.867451 38 H 11.488399 9.824761 8.151549 7.370220 8.445130 39 H 13.653063 12.098942 10.225810 9.473241 10.438921 40 H 12.513895 11.521722 9.151144 8.462285 9.022470 41 H 10.081429 9.076755 6.726624 5.985511 6.585405 42 H 3.759845 3.343570 1.087049 2.183985 2.840299 43 H 4.118141 2.776130 1.092096 2.162510 3.509294 16 17 18 19 20 16 C 0.000000 17 C 1.389994 0.000000 18 C 2.440756 1.398332 0.000000 19 C 2.811008 2.399985 1.388626 0.000000 20 C 2.397555 2.723334 2.374450 1.371258 0.000000 21 C 3.578274 4.712466 5.019790 4.308810 3.026105 22 C 4.544847 5.719061 6.145112 5.539662 4.330014 23 C 6.512771 7.713423 8.316554 7.867090 6.716372 24 C 6.616958 7.709049 8.083099 7.466431 6.358054 25 C 7.927747 8.932172 9.187810 8.508363 7.476994 26 C 9.051478 10.093333 10.442547 9.831906 8.790702 27 C 10.281748 11.261719 11.521323 10.865499 9.880297 28 C 10.524077 11.402818 11.493046 10.742947 9.840040 29 C 9.580891 10.394651 10.370617 9.550030 8.690419 30 C 8.251573 9.121451 9.164459 8.363514 7.436065 31 C 11.887284 12.718800 12.748522 11.977875 11.127140 32 H 5.087428 5.351589 5.601930 5.501298 5.183159 33 H 4.369217 5.524192 6.421522 6.307818 5.294876 34 H 1.082588 2.133741 3.405929 3.892264 3.399647 35 H 3.404736 2.141196 1.089592 2.180567 3.381934 36 H 3.964192 4.877691 4.876128 3.929867 2.713001 37 H 7.375951 8.584226 9.264873 8.883881 7.746361 38 H 9.092610 10.202613 10.688526 10.167018 9.082996 39 H 11.160782 12.165596 12.485737 11.872279 10.875141 40 H 9.996004 10.712357 10.549220 9.664182 8.896378 41 H 7.588900 8.389458 8.319030 7.445528 6.558958 42 H 4.076642 5.031636 5.114802 4.194416 2.943029 43 H 4.483465 5.720191 6.182982 5.515611 4.197896 21 22 23 24 25 21 C 0.000000 22 C 1.382129 0.000000 23 C 3.805446 2.438461 0.000000 24 C 3.540102 2.236074 1.408943 0.000000 25 C 4.822245 3.621681 2.562539 1.475547 0.000000 26 C 6.043324 4.749250 3.027407 2.514735 1.405289 27 C 7.245370 6.010187 4.415485 3.787226 2.428137 28 C 7.443329 6.358492 5.234005 4.279337 2.803975 29 C 6.496186 5.572618 4.986376 3.768735 2.428358 30 C 5.126873 4.185583 3.809717 2.487796 1.406072 31 C 8.826408 7.775596 6.641255 5.712121 4.236780 32 H 6.656950 7.853845 9.890672 10.057387 11.404883 33 H 4.674294 5.282738 6.610947 7.221575 8.667816 34 H 3.901343 4.644299 6.317975 6.650149 8.024385 35 H 6.058775 7.146467 9.270556 9.005392 10.051688 36 H 1.084085 2.088198 4.471143 3.878019 4.939890 37 H 4.852234 3.501251 1.080828 2.240847 2.945984 38 H 6.225709 4.863399 2.719413 2.752359 2.170099 39 H 8.178909 6.897243 5.066437 4.661798 3.410630 40 H 6.976712 6.213457 5.931656 4.635975 3.411504 41 H 4.500410 3.799791 4.087345 2.679774 2.153211 42 H 2.703725 3.885076 6.094151 5.902154 7.098303 43 H 2.757878 3.450987 5.176518 5.349333 6.664818 26 27 28 29 30 26 C 0.000000 27 C 1.388868 0.000000 28 C 2.416957 1.405010 0.000000 29 C 2.797782 2.434250 1.405899 0.000000 30 C 2.423017 2.797105 2.416458 1.387793 0.000000 31 C 3.726395 2.457327 1.432806 2.458829 3.726310 32 H 12.536815 13.791106 14.021160 13.024680 11.693523 33 H 9.514686 10.868245 11.435195 10.748258 9.379100 34 H 9.033584 10.318440 10.700427 9.870266 8.521500 35 H 11.303472 12.338458 12.258112 11.118422 9.964841 36 H 6.271112 7.347142 7.339312 6.243754 4.940601 37 H 2.888676 4.224989 5.278604 5.317277 4.327202 38 H 1.083861 2.130966 3.390964 3.881510 3.413505 39 H 2.149207 1.083947 2.161477 3.416333 3.881043 40 H 3.881904 3.416084 2.161985 1.084132 2.149131 41 H 3.402163 3.880271 3.400754 2.146189 1.083205 42 H 8.303728 9.456585 9.570431 8.549889 7.260539 43 H 7.675500 8.927769 9.289991 8.479798 7.153053 31 32 33 34 35 31 C 0.000000 32 H 15.383956 0.000000 33 H 12.855584 4.172064 0.000000 34 H 12.090218 5.299809 3.923298 0.000000 35 H 13.471745 6.238777 7.400590 4.269492 0.000000 36 H 8.660089 6.851511 5.457223 4.524339 5.862894 37 H 6.613128 10.726099 7.218579 7.073928 10.204873 38 H 4.586361 12.530294 9.240165 8.946604 11.576888 39 H 2.679940 14.669212 11.579321 11.129482 13.304664 40 H 2.681364 13.372240 11.380466 10.385257 11.239860 41 H 4.602156 10.957446 8.961924 7.972540 9.104835 42 H 10.896330 4.603927 3.842313 4.549501 6.150311 43 H 10.666973 5.145477 2.773888 4.544800 7.264033 36 37 38 39 40 36 H 0.000000 37 H 5.549177 0.000000 38 H 6.625553 2.215164 0.000000 39 H 8.347056 4.664311 2.451838 0.000000 40 H 6.567047 6.342310 4.965599 4.311531 0.000000 41 H 4.134780 4.814503 4.308481 4.964216 2.477392 42 H 2.688814 7.067422 8.475936 10.387333 8.888386 43 H 3.309805 6.006454 7.638348 9.747589 9.012703 41 42 43 41 H 0.000000 42 H 6.527006 0.000000 43 H 6.648049 1.781536 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): 0.3099666 0.0578102 0.0546194 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7236195059 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41437.chk" B after Tr= 0.001203 -0.000666 0.000374 Rot= 1.000000 0.000011 -0.000004 -0.000045 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2154. Iteration 1 A*A^-1 deviation from orthogonality is 3.42D-15 for 2161 1865. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3017 857. Error on total polarization charges = 0.01040 SCF Done: E(RB3LYP) = -1754.75204973 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001761 -0.000007353 0.000002871 2 9 0.000001750 0.000004320 0.000002527 3 9 0.000011565 0.000007322 0.000011504 4 8 -0.000007073 -0.000004533 -0.000004750 5 1 0.000003642 0.000000961 0.000002763 6 7 -0.000006170 -0.000001527 0.000003914 7 7 0.000005373 -0.000003228 -0.000002286 8 7 -0.000010648 -0.000002749 0.000005230 9 7 0.000000774 -0.000005042 -0.000005636 10 7 0.000000686 0.000000621 0.000003909 11 6 0.000001043 0.000005822 -0.000004325 12 6 0.000007060 -0.000003691 -0.000007778 13 6 -0.000001919 -0.000005483 -0.000000268 14 6 0.000007343 0.000008667 -0.000001476 15 6 0.000002631 -0.000007613 0.000003716 16 6 -0.000001719 0.000008189 -0.000005199 17 6 -0.000004099 -0.000007186 -0.000005081 18 6 0.000003090 0.000010390 0.000004768 19 6 0.000007744 -0.000003881 0.000006591 20 6 -0.000019057 -0.000000495 -0.000019145 21 6 -0.000005240 -0.000002245 0.000004309 22 6 -0.000000118 0.000013340 0.000001806 23 6 0.000000410 0.000004688 -0.000001457 24 6 -0.000000259 -0.000004242 -0.000000591 25 6 -0.000000433 -0.000002343 0.000004378 26 6 0.000000535 -0.000001593 -0.000004724 27 6 -0.000000359 -0.000000737 0.000003817 28 6 0.000000041 0.000000030 0.000003325 29 6 0.000001412 0.000002350 -0.000001262 30 6 0.000001941 0.000000012 0.000001091 31 6 0.000003617 -0.000003624 -0.000005340 32 1 -0.000000928 -0.000000262 -0.000000225 33 1 -0.000003034 0.000001692 0.000001027 34 1 0.000000159 0.000001691 0.000005405 35 1 -0.000000275 -0.000000079 0.000000220 36 1 0.000000616 -0.000000265 -0.000002665 37 1 -0.000000870 -0.000000407 -0.000001140 38 1 -0.000001324 0.000000718 0.000000714 39 1 0.000000150 -0.000000098 -0.000001115 40 1 0.000002276 -0.000001407 0.000000400 41 1 0.000001264 -0.000000441 0.000000528 42 1 0.000000041 -0.000001895 -0.000000643 43 1 0.000000124 0.000001606 0.000000292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019145 RMS 0.000004781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016803 RMS 0.000002155 Search for a local minimum. Step number 17 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -4.61D-09 DEPred=-4.17D-09 R= 1.10D+00 Trust test= 1.10D+00 RLast= 2.95D-03 DXMaxT set to 1.34D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00053 0.00263 0.00787 0.00992 0.01104 Eigenvalues --- 0.01226 0.01470 0.01507 0.01649 0.01733 Eigenvalues --- 0.01749 0.01761 0.01947 0.02016 0.02018 Eigenvalues --- 0.02024 0.02083 0.02088 0.02127 0.02129 Eigenvalues --- 0.02143 0.02158 0.02165 0.02169 0.02208 Eigenvalues --- 0.02243 0.02311 0.02353 0.02402 0.02449 Eigenvalues --- 0.02476 0.03025 0.03719 0.04452 0.04835 Eigenvalues --- 0.05501 0.06474 0.06781 0.06895 0.07536 Eigenvalues --- 0.07949 0.08262 0.09420 0.12152 0.13070 Eigenvalues --- 0.15706 0.15789 0.15978 0.16000 0.16003 Eigenvalues --- 0.16007 0.16009 0.16015 0.16084 0.16220 Eigenvalues --- 0.16850 0.17965 0.20036 0.22023 0.22348 Eigenvalues --- 0.22750 0.22993 0.23315 0.23692 0.23847 Eigenvalues --- 0.23929 0.24087 0.24626 0.24894 0.24997 Eigenvalues --- 0.25119 0.25121 0.25225 0.25779 0.26419 Eigenvalues --- 0.27398 0.27912 0.31247 0.32870 0.34133 Eigenvalues --- 0.34378 0.34797 0.35007 0.35136 0.35307 Eigenvalues --- 0.35385 0.35399 0.35521 0.35554 0.35691 Eigenvalues --- 0.35889 0.35988 0.36181 0.37168 0.38611 Eigenvalues --- 0.38874 0.40246 0.40644 0.41290 0.41927 Eigenvalues --- 0.42503 0.44092 0.44317 0.44875 0.44957 Eigenvalues --- 0.45776 0.46110 0.46133 0.46730 0.47788 Eigenvalues --- 0.48748 0.50153 0.50460 0.50859 0.52024 Eigenvalues --- 0.52659 0.53637 0.54436 0.55169 0.57987 Eigenvalues --- 0.60864 0.64666 1.25997 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.37836093D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.55861 -0.55861 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00055767 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38079 0.00001 -0.00002 0.00001 -0.00000 3.38078 R2 3.20016 -0.00000 0.00000 0.00000 0.00001 3.20017 R3 2.56548 -0.00000 0.00000 -0.00001 -0.00000 2.56548 R4 2.61872 0.00002 -0.00001 0.00002 0.00000 2.61873 R5 1.83169 -0.00000 -0.00000 -0.00000 -0.00000 1.83169 R6 2.68134 0.00000 -0.00001 0.00000 -0.00001 2.68134 R7 2.57926 0.00000 -0.00000 0.00000 0.00000 2.57927 R8 2.50311 -0.00000 0.00000 -0.00000 -0.00000 2.50310 R9 2.57741 0.00000 -0.00000 0.00000 0.00000 2.57741 R10 2.50225 -0.00000 0.00000 -0.00000 0.00000 2.50225 R11 2.55464 0.00000 -0.00000 0.00000 0.00000 2.55464 R12 2.73976 0.00000 -0.00000 0.00000 -0.00000 2.73976 R13 2.54527 -0.00000 -0.00000 -0.00001 -0.00001 2.54526 R14 2.53652 0.00000 0.00000 0.00000 0.00001 2.53653 R15 2.19940 0.00000 0.00000 0.00000 0.00000 2.19940 R16 2.04374 -0.00000 -0.00000 -0.00000 -0.00000 2.04374 R17 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R18 2.94796 -0.00000 -0.00000 -0.00000 -0.00001 2.94795 R19 2.05423 -0.00000 -0.00000 -0.00000 -0.00000 2.05422 R20 2.06376 -0.00000 -0.00000 -0.00000 -0.00000 2.06376 R21 2.96822 -0.00000 0.00001 0.00001 0.00002 2.96824 R22 2.80829 0.00000 -0.00000 0.00000 -0.00000 2.80829 R23 2.64854 -0.00000 0.00000 -0.00000 -0.00000 2.64854 R24 2.64328 0.00000 0.00000 0.00000 0.00000 2.64328 R25 2.62671 -0.00000 -0.00000 -0.00000 -0.00000 2.62670 R26 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R27 2.64246 0.00001 0.00000 0.00001 0.00001 2.64247 R28 2.62412 -0.00000 -0.00000 -0.00000 -0.00001 2.62412 R29 2.05903 -0.00000 -0.00000 -0.00000 -0.00000 2.05903 R30 2.59130 -0.00001 0.00000 -0.00001 -0.00001 2.59130 R31 2.61184 -0.00000 0.00000 0.00000 0.00000 2.61185 R32 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R33 2.66252 -0.00000 -0.00000 -0.00000 -0.00001 2.66251 R34 2.04247 -0.00000 0.00000 -0.00000 -0.00000 2.04247 R35 2.78838 0.00000 0.00000 0.00001 0.00001 2.78839 R36 2.65561 -0.00000 -0.00000 -0.00000 -0.00000 2.65561 R37 2.65709 0.00000 0.00000 0.00000 0.00000 2.65709 R38 2.62458 0.00000 -0.00000 -0.00000 -0.00000 2.62458 R39 2.04820 -0.00000 -0.00000 -0.00000 -0.00001 2.04819 R40 2.65508 0.00000 0.00000 0.00000 0.00000 2.65508 R41 2.04836 -0.00000 -0.00000 -0.00000 -0.00000 2.04836 R42 2.65676 0.00000 -0.00000 0.00000 0.00000 2.65676 R43 2.70761 -0.00000 -0.00000 -0.00000 -0.00000 2.70761 R44 2.62255 -0.00000 0.00000 -0.00000 -0.00000 2.62255 R45 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R46 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 A1 1.55061 -0.00000 0.00000 0.00000 0.00000 1.55061 A2 1.90964 0.00000 0.00000 0.00000 0.00001 1.90965 A3 1.78924 0.00000 -0.00000 0.00000 0.00000 1.78924 A4 1.78547 0.00000 -0.00000 0.00001 0.00001 1.78548 A5 1.91154 -0.00000 0.00000 -0.00001 -0.00000 1.91154 A6 2.11336 -0.00000 0.00001 -0.00001 0.00000 2.11336 A7 2.25799 0.00000 -0.00001 0.00001 0.00000 2.25799 A8 1.96364 0.00000 -0.00000 0.00001 0.00001 1.96365 A9 2.01093 -0.00000 -0.00000 -0.00000 -0.00001 2.01092 A10 2.15051 0.00000 0.00000 0.00000 0.00001 2.15051 A11 2.12173 0.00000 -0.00000 0.00000 -0.00000 2.12173 A12 1.92759 0.00000 -0.00000 0.00000 0.00000 1.92759 A13 2.21426 0.00000 -0.00000 0.00001 0.00000 2.21426 A14 2.14134 -0.00000 0.00000 -0.00001 -0.00000 2.14134 A15 1.96611 0.00000 -0.00001 0.00001 0.00000 1.96611 A16 1.87677 -0.00000 0.00002 -0.00001 0.00000 1.87677 A17 1.90426 0.00000 -0.00001 0.00001 0.00000 1.90426 A18 1.91815 0.00000 0.00001 -0.00001 0.00000 1.91815 A19 1.88411 -0.00000 -0.00001 0.00001 -0.00000 1.88411 A20 1.91425 -0.00000 0.00000 -0.00001 -0.00000 1.91424 A21 1.83070 -0.00000 -0.00000 0.00000 0.00000 1.83070 A22 1.95403 0.00000 -0.00000 -0.00000 -0.00000 1.95403 A23 1.95490 0.00000 0.00000 0.00000 0.00000 1.95490 A24 1.93597 0.00000 0.00001 -0.00000 0.00001 1.93598 A25 1.92359 0.00000 0.00002 0.00001 0.00003 1.92362 A26 1.86595 -0.00000 -0.00003 -0.00001 -0.00004 1.86591 A27 2.09740 0.00000 -0.00001 0.00000 -0.00001 2.09739 A28 2.12909 0.00000 0.00000 0.00000 0.00001 2.12909 A29 2.05564 -0.00000 0.00000 -0.00000 0.00000 2.05565 A30 2.07350 0.00000 -0.00000 0.00000 0.00000 2.07350 A31 2.13553 -0.00001 0.00001 -0.00002 -0.00001 2.13552 A32 2.07303 0.00000 -0.00001 0.00002 0.00001 2.07304 A33 2.06216 0.00000 -0.00000 0.00000 0.00000 2.06216 A34 2.08779 0.00000 0.00000 0.00000 0.00000 2.08779 A35 2.13231 -0.00000 -0.00000 -0.00000 -0.00001 2.13230 A36 2.07504 0.00000 0.00000 -0.00000 0.00000 2.07504 A37 2.06380 -0.00000 0.00000 -0.00000 -0.00000 2.06380 A38 2.14332 0.00000 -0.00000 0.00001 0.00000 2.14332 A39 2.07187 -0.00000 0.00000 0.00000 0.00000 2.07187 A40 2.04388 -0.00000 0.00001 -0.00000 0.00001 2.04389 A41 2.08347 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0.00001 2.10834 A60 2.06849 -0.00000 -0.00001 -0.00000 -0.00001 2.06848 A61 2.09064 -0.00000 0.00000 -0.00000 0.00000 2.09064 A62 2.09813 -0.00000 -0.00000 -0.00000 -0.00000 2.09813 A63 2.09441 0.00000 -0.00000 0.00000 0.00000 2.09441 A64 2.09430 0.00000 -0.00000 0.00000 -0.00000 2.09429 A65 2.09393 -0.00000 0.00000 -0.00000 -0.00000 2.09393 A66 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A67 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A68 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A69 2.09935 0.00000 -0.00000 -0.00000 -0.00000 2.09935 A70 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A71 2.08038 -0.00000 -0.00000 -0.00000 -0.00000 2.08038 A72 2.09576 -0.00000 -0.00000 -0.00000 -0.00000 2.09576 A73 3.14194 0.00000 -0.00000 0.00000 -0.00000 3.14194 A74 3.14138 -0.00000 0.00002 -0.00001 0.00001 3.14139 D1 -0.00680 -0.00000 0.00001 0.00002 0.00002 -0.00678 D2 3.08620 -0.00000 0.00003 -0.00000 0.00003 3.08623 D3 0.00163 0.00000 0.00001 -0.00002 -0.00001 0.00162 D4 3.13740 0.00000 0.00007 0.00000 0.00007 3.13747 D5 -2.91186 -0.00000 0.00010 -0.00011 -0.00001 -2.91187 D6 -0.81095 -0.00000 0.00011 -0.00011 -0.00000 -0.81095 D7 1.28488 -0.00000 0.00007 -0.00013 -0.00006 1.28482 D8 0.00208 -0.00000 0.00002 -0.00007 -0.00004 0.00203 D9 3.13620 -0.00000 0.00001 -0.00002 -0.00002 3.13618 D10 -0.00406 0.00000 -0.00004 0.00011 0.00007 -0.00399 D11 3.13784 -0.00000 0.00001 0.00000 0.00001 3.13785 D12 -0.00323 0.00000 -0.00002 0.00006 0.00004 -0.00319 D13 -3.12089 0.00000 0.00003 -0.00000 0.00002 -3.12086 D14 0.00070 -0.00000 -0.00000 0.00000 0.00000 0.00070 D15 -3.13356 -0.00000 0.00001 -0.00004 -0.00003 -3.13358 D16 0.00484 -0.00000 0.00004 -0.00011 -0.00008 0.00476 D17 -3.13705 -0.00000 -0.00000 -0.00001 -0.00001 -3.13707 D18 3.11991 -0.00000 -0.00001 -0.00004 -0.00005 3.11986 D19 -0.02198 0.00000 -0.00005 0.00006 0.00001 -0.02197 D20 1.78822 0.00000 -0.00017 0.00009 -0.00007 1.78815 D21 -0.32784 0.00000 -0.00019 0.00011 -0.00008 -0.32792 D22 -2.40289 0.00000 -0.00019 0.00012 -0.00008 -2.40296 D23 -1.32419 -0.00000 -0.00011 0.00001 -0.00010 -1.32428 D24 2.84294 -0.00000 -0.00013 0.00003 -0.00010 2.84284 D25 0.76789 0.00000 -0.00013 0.00004 -0.00010 0.76779 D26 0.01032 0.00000 -0.00003 -0.00001 -0.00004 0.01028 D27 -3.08480 0.00000 -0.00005 0.00001 -0.00004 -3.08484 D28 -0.00925 -0.00000 0.00004 -0.00000 0.00003 -0.00922 D29 3.14065 -0.00000 0.00001 -0.00000 0.00001 3.14066 D30 1.13009 0.00000 -0.00005 0.00016 0.00010 1.13020 D31 -0.98276 0.00000 -0.00006 0.00016 0.00010 -0.98266 D32 -3.04582 0.00000 -0.00004 0.00017 0.00013 -3.04570 D33 -3.06078 -0.00000 -0.00003 0.00014 0.00011 -3.06067 D34 1.10956 0.00000 -0.00003 0.00014 0.00010 1.10966 D35 -0.95351 0.00000 -0.00001 0.00015 0.00013 -0.95338 D36 -0.97359 -0.00000 -0.00002 0.00013 0.00010 -0.97349 D37 -3.08644 -0.00000 -0.00003 0.00013 0.00010 -3.08634 D38 1.13368 -0.00000 -0.00001 0.00014 0.00013 1.13380 D39 -0.03746 0.00000 0.00003 -0.00000 0.00003 -0.03742 D40 -3.12854 0.00000 0.00002 -0.00000 0.00002 -3.12852 D41 2.00098 -0.00000 0.00004 -0.00000 0.00004 2.00102 D42 -1.09010 -0.00000 0.00003 -0.00000 0.00003 -1.09007 D43 -2.18449 0.00000 0.00005 0.00000 0.00006 -2.18444 D44 1.00761 0.00000 0.00004 0.00000 0.00005 1.00765 D45 0.12724 0.00000 -0.00013 0.00006 -0.00007 0.12717 D46 -3.01600 0.00000 -0.00007 0.00005 -0.00002 -3.01602 D47 -1.90382 0.00000 -0.00014 0.00005 -0.00010 -1.90392 D48 1.23612 0.00000 -0.00009 0.00004 -0.00005 1.23608 D49 2.27374 0.00000 -0.00015 0.00005 -0.00010 2.27364 D50 -0.86950 0.00000 -0.00010 0.00004 -0.00005 -0.86955 D51 -3.11225 0.00000 -0.00002 0.00002 0.00000 -3.11225 D52 -0.02228 0.00000 -0.00003 0.00003 0.00000 -0.02228 D53 -0.01908 0.00000 -0.00000 0.00002 0.00001 -0.01907 D54 3.07089 0.00000 -0.00002 0.00003 0.00001 3.07091 D55 0.04808 -0.00000 0.00003 -0.00002 0.00000 0.04808 D56 -3.13250 -0.00000 0.00003 -0.00002 0.00001 -3.13249 D57 -3.04416 -0.00000 0.00002 -0.00002 -0.00001 -3.04417 D58 0.05845 -0.00000 0.00002 -0.00002 -0.00000 0.05845 D59 -3.14068 0.00000 -0.00001 0.00001 0.00000 -3.14068 D60 -0.04560 -0.00000 -0.00001 -0.00001 -0.00002 -0.04562 D61 0.05066 -0.00000 0.00000 -0.00000 0.00000 0.05066 D62 -3.13744 -0.00000 -0.00000 -0.00002 -0.00002 -3.13746 D63 -3.11542 -0.00000 0.00001 -0.00002 -0.00001 -3.11543 D64 0.07338 -0.00000 0.00002 -0.00001 0.00001 0.07339 D65 0.07334 0.00000 0.00002 -0.00000 0.00001 0.07336 D66 -3.02104 0.00000 0.00002 0.00001 0.00003 -3.02100 D67 -0.03429 -0.00000 -0.00000 -0.00000 -0.00001 -0.03430 D68 3.05782 -0.00000 -0.00001 -0.00002 -0.00002 3.05779 D69 3.07047 0.00000 -0.00001 0.00002 0.00000 3.07048 D70 -0.03130 0.00000 -0.00001 0.00001 0.00000 -0.03130 D71 0.06467 0.00000 0.00009 0.00002 0.00011 0.06478 D72 -3.12982 -0.00000 0.00011 -0.00000 0.00011 -3.12971 D73 -3.07529 0.00000 0.00003 0.00003 0.00006 -3.07523 D74 0.01340 -0.00000 0.00006 0.00000 0.00006 0.01346 D75 0.00390 -0.00000 -0.00003 0.00002 -0.00002 0.00389 D76 3.13670 0.00000 -0.00001 0.00002 0.00001 3.13671 D77 -3.13133 -0.00000 -0.00009 -0.00001 -0.00010 -3.13142 D78 0.00148 0.00000 -0.00007 -0.00001 -0.00007 0.00140 D79 -3.08967 -0.00000 -0.00077 -0.00006 -0.00083 -3.09050 D80 0.05199 -0.00000 -0.00074 -0.00006 -0.00080 0.05118 D81 0.06121 -0.00000 -0.00079 -0.00006 -0.00086 0.06035 D82 -3.08032 -0.00000 -0.00077 -0.00006 -0.00083 -3.08115 D83 -3.13941 -0.00000 0.00000 -0.00000 -0.00000 -3.13941 D84 0.00658 -0.00000 -0.00006 -0.00001 -0.00006 0.00651 D85 0.00212 -0.00000 -0.00002 -0.00000 -0.00003 0.00209 D86 -3.13508 -0.00000 -0.00009 -0.00000 -0.00009 -3.13517 D87 3.13955 0.00000 -0.00000 0.00000 0.00000 3.13955 D88 -0.00087 0.00000 -0.00001 0.00000 -0.00001 -0.00087 D89 -0.00197 0.00000 0.00002 0.00000 0.00002 -0.00195 D90 3.14079 0.00000 0.00002 -0.00000 0.00002 3.14081 D91 -0.00070 0.00000 0.00001 0.00000 0.00001 -0.00069 D92 -3.14086 -0.00000 -0.00001 -0.00000 -0.00001 -3.14087 D93 3.13660 0.00000 0.00007 0.00000 0.00007 3.13667 D94 -0.00356 0.00000 0.00005 0.00000 0.00005 -0.00351 D95 -0.00090 0.00000 0.00001 0.00000 0.00001 -0.00089 D96 3.14109 0.00000 -0.00000 0.00000 -0.00000 3.14108 D97 3.13927 0.00000 0.00003 0.00000 0.00003 3.13930 D98 -0.00193 0.00000 0.00001 0.00000 0.00002 -0.00191 D99 0.00104 -0.00000 -0.00001 -0.00000 -0.00001 0.00103 D100 -3.14107 0.00000 -0.00000 0.00000 -0.00000 -3.14107 D101 -3.14094 -0.00000 0.00000 -0.00000 0.00000 -3.14094 D102 0.00014 0.00000 0.00001 -0.00000 0.00001 0.00014 D103 0.00041 0.00000 -0.00001 0.00000 -0.00001 0.00040 D104 3.14082 0.00000 -0.00000 0.00000 -0.00000 3.14082 D105 -3.14067 -0.00000 -0.00001 -0.00000 -0.00002 -3.14068 D106 -0.00026 -0.00000 -0.00001 -0.00000 -0.00001 -0.00026 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.003447 0.000006 NO RMS Displacement 0.000558 0.000004 NO Predicted change in Energy=-2.656940D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175632 5.334121 7.729384 2 9 0 -0.350214 7.449744 1.367292 3 9 0 2.902891 10.173520 4.808797 4 8 0 2.670401 5.922709 5.014181 5 1 0 1.722138 5.727030 4.969172 6 7 0 5.256544 6.049457 1.667757 7 7 0 4.960019 8.129850 2.528156 8 7 0 4.756904 7.180073 3.485711 9 7 0 1.853544 7.720913 8.754242 10 7 0 -0.050756 9.151545 15.999555 11 6 0 5.255651 7.399087 1.464242 12 6 0 4.935467 5.952175 2.949152 13 6 0 4.377127 7.547454 4.835812 14 6 0 2.858276 7.325568 5.114070 15 6 0 1.977493 8.111357 4.077763 16 6 0 1.169506 7.414865 3.168707 17 6 0 0.428737 8.137641 2.240842 18 6 0 0.422159 9.535804 2.219828 19 6 0 1.248264 10.223893 3.098668 20 6 0 2.011028 9.506576 3.984098 21 6 0 2.502568 7.840484 6.461949 22 6 0 2.169553 7.117868 7.592088 23 6 0 1.759362 5.492746 9.363198 24 6 0 1.629999 6.842897 9.744603 25 6 0 1.271469 7.317462 11.094972 26 6 0 1.091243 6.424592 12.165083 27 6 0 0.751311 6.891490 13.428177 28 6 0 0.586043 8.270351 13.641441 29 6 0 0.765824 9.172495 12.578253 30 6 0 1.105258 8.695421 11.320019 31 6 0 0.234768 8.756378 14.942712 32 1 0 5.484795 7.854544 0.510460 33 1 0 4.822368 5.043639 3.521463 34 1 0 1.137469 6.333356 3.132537 35 1 0 -0.267357 10.038109 1.541988 36 1 0 2.502349 8.917406 6.586356 37 1 0 1.620396 4.614165 9.977177 38 1 0 1.218088 5.357366 12.024769 39 1 0 0.614814 6.196018 14.248315 40 1 0 0.638634 10.236372 12.743566 41 1 0 1.244334 9.385795 10.496993 42 1 0 4.629163 8.595940 4.973030 43 1 0 4.941735 6.937726 5.544418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164634 0.000000 3 F 5.698992 5.463113 0.000000 4 O 2.821978 4.975515 4.262115 0.000000 5 H 2.824677 4.498436 4.603386 0.969288 0.000000 6 N 6.837181 5.786780 5.693304 4.231165 4.847198 7 N 6.528528 5.478022 3.689131 4.036599 4.713382 8 N 5.298987 5.535619 3.761468 2.875878 3.677199 9 N 2.617414 7.713438 4.762661 4.229522 4.280140 10 N 9.376847 14.733938 11.619015 11.768964 11.685025 11 C 7.280289 5.606933 4.941559 4.633063 5.250336 12 C 5.554214 5.716942 5.040774 3.065247 3.802191 13 C 4.256545 5.864123 3.011698 2.363159 3.221908 14 C 3.357339 4.934387 2.864614 1.418903 1.966501 15 C 4.592018 3.633539 2.375560 2.479351 2.558287 16 C 5.112881 2.357088 3.647560 2.808022 2.529004 17 C 6.405892 1.357592 4.106170 4.197903 3.863640 18 C 7.147308 2.382231 3.641905 5.090919 4.873971 19 C 6.798044 3.639876 2.380099 4.918520 4.893375 20 C 5.609246 4.080894 1.385771 3.786812 3.916477 21 C 2.827566 5.852057 2.887252 2.408746 2.702617 22 C 1.789034 6.723649 4.197797 2.885283 3.002382 23 C 1.693455 8.497921 6.630223 4.464170 4.400425 24 C 2.575894 8.629534 6.088964 4.930120 4.904935 25 C 4.009781 9.862815 7.094688 6.393620 6.344920 26 C 4.694726 10.941711 8.452897 7.340370 7.257118 27 C 6.077033 12.123941 9.470730 8.684283 8.593790 28 C 6.789746 12.337127 9.327670 9.180718 9.108646 29 C 6.342886 11.397327 8.119947 8.450071 8.407370 30 C 5.033557 10.135428 6.914642 7.064078 7.037410 31 C 8.216502 13.650698 10.574659 10.608380 10.529042 32 H 8.331623 5.911460 5.524453 5.651221 6.209993 33 H 4.979577 6.097983 5.626482 2.762595 3.489170 34 H 4.817390 2.564297 4.546803 2.461522 2.020568 35 H 8.147365 2.595577 4.554212 6.133764 5.855688 36 H 3.775339 6.126156 2.213136 3.386471 3.660944 37 H 2.424706 9.276526 7.698271 5.238906 5.131173 38 H 4.400882 10.973579 8.837655 7.181725 7.083231 39 H 6.758364 12.977822 10.495728 9.464109 9.356741 40 H 7.178889 11.754264 8.251749 9.081804 9.052588 41 H 4.994301 9.467963 5.977198 6.639869 6.646177 42 H 4.925115 6.253744 2.344301 3.314303 4.084293 43 H 3.872590 6.761307 3.894661 2.543692 3.487477 6 7 8 9 10 6 N 0.000000 7 N 2.270737 0.000000 8 N 2.198384 1.363907 0.000000 9 N 8.036943 6.970047 6.039820 0.000000 10 N 15.594577 14.409383 13.549782 7.626770 0.000000 11 C 1.364888 1.324132 2.093574 8.051212 15.572553 12 C 1.324586 2.218131 1.351856 6.806303 14.332181 13 C 3.613024 2.450352 1.449818 4.663974 12.116452 14 C 4.388306 3.427994 2.505496 3.796925 11.414484 15 C 4.561989 3.361114 2.990475 4.694387 12.137747 16 C 4.563011 3.910178 3.609022 5.635582 13.005220 17 C 5.291187 4.540389 4.604309 6.680428 13.804350 18 C 5.985873 4.760667 5.093323 6.931180 13.793193 19 C 5.961521 4.299724 4.661029 6.214241 13.010391 20 C 5.277356 3.565346 3.633296 5.095848 12.196237 21 C 5.811750 4.647314 3.791591 2.385401 9.960134 22 C 6.765258 5.869771 4.853925 1.346895 8.930348 23 C 8.471129 7.994768 6.810079 2.311801 7.791314 24 C 8.889141 8.051235 7.004638 1.342274 6.875988 25 C 10.313150 9.362463 8.370663 2.445527 5.400654 26 C 11.299749 10.523578 9.451948 3.727652 4.841860 27 C 12.621950 11.749775 10.722904 4.873246 3.516127 28 C 13.042816 11.943889 11.032843 5.078695 2.596675 29 C 12.204870 10.939964 10.127822 4.232408 3.517464 30 C 10.835150 9.616439 8.775374 2.844786 4.841743 31 C 14.448879 13.298185 12.417622 6.479953 1.163871 32 H 2.156333 2.102922 3.136376 9.009095 16.499594 33 H 2.153232 3.245043 2.137736 6.585111 14.011603 34 H 4.380977 4.266679 3.733895 5.834522 13.225514 35 H 6.814591 5.651499 6.098330 7.866653 14.486343 36 H 6.324820 4.809301 4.208960 2.559741 9.756100 37 H 9.183033 8.888252 7.652496 3.346911 7.723316 38 H 11.138035 10.577068 9.421305 4.084912 5.639564 39 H 13.410353 12.648424 11.574062 5.834774 3.499281 40 H 12.709402 11.290102 10.583430 4.870138 3.500510 41 H 10.255945 8.881783 8.146253 2.485991 5.657766 42 H 4.219361 2.510799 2.057453 4.771509 11.991439 43 H 3.989565 3.243351 2.081146 4.522530 11.795586 11 12 13 14 15 11 C 0.000000 12 C 2.097863 0.000000 13 C 3.487306 2.533011 0.000000 14 C 4.367386 3.299667 1.559990 0.000000 15 C 4.252546 3.832159 2.578928 1.570724 0.000000 16 C 4.427418 4.046001 3.617409 2.577664 1.401545 17 C 4.944459 5.058516 4.761510 3.849358 2.402835 18 C 5.338456 5.808981 5.141856 4.381375 2.810700 19 C 5.168175 5.644944 4.468868 3.879983 2.439920 20 C 4.617225 4.717756 3.187789 2.598358 1.398761 21 C 5.722882 4.671665 2.498832 1.486083 2.456301 22 C 6.866847 5.528651 3.557385 2.580320 3.657101 23 C 8.845998 7.172078 5.618873 4.756252 5.902586 24 C 9.056439 7.609052 5.669157 4.814922 5.817458 25 C 10.422636 9.035668 6.991073 6.187828 7.097180 26 C 11.523886 9.996731 8.110245 7.324681 8.308752 27 C 12.793845 11.322519 9.349094 8.587904 9.509039 28 C 13.070903 11.773550 9.614260 8.875343 9.665678 29 C 12.117127 10.976155 8.696416 7.968910 8.651733 30 C 10.772307 9.605588 7.353088 6.592676 7.317936 31 C 14.447168 13.183536 10.989544 10.272888 11.022716 32 H 1.081502 3.141335 4.475478 5.326504 5.009269 33 H 3.157218 1.079708 2.862663 3.406061 4.220625 34 H 4.569291 3.821481 3.856237 2.805732 2.181830 35 H 6.121609 6.763456 6.214810 5.466921 3.896393 36 H 6.010160 5.286011 2.907914 2.197330 2.686676 37 H 9.666485 7.884993 6.529731 5.703846 6.867383 38 H 11.488919 9.825453 8.152123 7.370332 8.444884 39 H 13.653471 12.099528 10.226269 9.473301 10.438656 40 H 12.513600 11.521618 9.150912 8.462198 9.022437 41 H 10.081085 9.076570 6.726282 5.985416 6.585456 42 H 3.759858 3.343561 1.087048 2.183983 2.840366 43 H 4.118159 2.776105 1.092095 2.162504 3.509305 16 17 18 19 20 16 C 0.000000 17 C 1.389992 0.000000 18 C 2.440754 1.398336 0.000000 19 C 2.811005 2.399987 1.388623 0.000000 20 C 2.397557 2.723338 2.374449 1.371255 0.000000 21 C 3.578218 4.712411 5.019741 4.308779 3.026090 22 C 4.544733 5.718934 6.144996 5.539583 4.329971 23 C 6.512617 7.713234 8.316379 7.866975 6.716314 24 C 6.616768 7.708815 8.082875 7.466278 6.357971 25 C 7.927520 8.931882 9.187522 8.508159 7.476878 26 C 9.051052 10.092770 10.442002 9.831543 8.790515 27 C 10.281320 11.261146 11.520756 10.865111 9.880091 28 C 10.523803 11.402456 11.492670 10.742668 9.839873 29 C 9.580803 10.394547 10.370490 9.549907 8.690319 30 C 8.251536 9.121417 9.164406 8.363450 7.436002 31 C 11.886993 12.718411 12.748114 11.977569 11.126955 32 H 5.087368 5.351457 5.601683 5.500985 5.182898 33 H 4.369273 5.524204 6.421498 6.307773 5.294853 34 H 1.082587 2.133745 3.405933 3.892261 3.399645 35 H 3.404732 2.141197 1.089591 2.180567 3.381932 36 H 3.964143 4.877642 4.876082 3.929836 2.712981 37 H 7.375804 8.584044 9.264705 8.883773 7.746307 38 H 9.092057 10.201874 10.687830 10.166576 9.082791 39 H 11.160241 12.164864 12.485022 11.871801 10.874896 40 H 9.996032 10.712420 10.549252 9.664154 8.896311 41 H 7.589068 8.389703 8.319251 7.445646 6.558980 42 H 4.076732 5.031746 5.114914 4.194514 2.943107 43 H 4.483456 5.720189 6.182999 5.515643 4.197932 21 22 23 24 25 21 C 0.000000 22 C 1.382131 0.000000 23 C 3.805453 2.438464 0.000000 24 C 3.540109 2.236079 1.408940 0.000000 25 C 4.822247 3.621684 2.562552 1.475552 0.000000 26 C 6.043371 4.749281 3.027421 2.514749 1.405288 27 C 7.245400 6.010207 4.415507 3.787238 2.428139 28 C 7.443316 6.358489 5.234035 4.279347 2.803980 29 C 6.496130 5.572592 4.986406 3.768739 2.428362 30 C 5.126816 4.185554 3.809741 2.487797 1.406073 31 C 8.826388 7.775589 6.641285 5.712129 4.236783 32 H 6.656883 7.853851 9.890799 10.057449 11.404932 33 H 4.674427 5.282977 6.611321 7.221913 8.668172 34 H 3.901270 4.644163 6.317793 6.649935 8.024138 35 H 6.058717 7.146330 9.270341 9.005122 10.051339 36 H 1.084085 2.088202 4.471149 3.878029 4.939890 37 H 4.852236 3.501251 1.080828 2.240855 2.946020 38 H 6.225811 4.863467 2.719424 2.752386 2.170103 39 H 8.178959 6.897273 5.066453 4.661810 3.410630 40 H 6.976621 6.213413 5.931687 4.635974 3.411506 41 H 4.500303 3.799736 4.087368 2.679768 2.153211 42 H 2.703702 3.885080 6.094189 5.902208 7.098366 43 H 2.757965 3.451145 5.176731 5.349593 6.665112 26 27 28 29 30 26 C 0.000000 27 C 1.388868 0.000000 28 C 2.416958 1.405010 0.000000 29 C 2.797781 2.434249 1.405899 0.000000 30 C 2.423014 2.797101 2.416457 1.387792 0.000000 31 C 3.726393 2.457324 1.432803 2.458830 3.726308 32 H 12.537077 13.791329 14.021174 13.024489 11.693331 33 H 9.515277 10.868810 11.435561 10.748416 9.379227 34 H 9.033125 10.317985 10.700143 9.870176 8.521458 35 H 11.302807 12.337762 12.257651 11.118268 9.964776 36 H 6.271167 7.347175 7.339287 6.243670 4.940517 37 H 2.888699 4.225035 5.278675 5.317355 4.327268 38 H 1.083858 2.130955 3.390957 3.881506 3.413504 39 H 2.149206 1.083946 2.161477 3.416332 3.881039 40 H 3.881903 3.416083 2.161986 1.084131 2.149129 41 H 3.402159 3.880266 3.400751 2.146185 1.083204 42 H 8.304051 9.456871 9.570485 8.549692 7.260309 43 H 7.676119 8.928351 9.290302 8.479815 7.153015 31 32 33 34 35 31 C 0.000000 32 H 15.383953 0.000000 33 H 12.855950 4.172066 0.000000 34 H 12.089919 5.299863 3.923405 0.000000 35 H 13.471242 6.238530 7.400564 4.269494 0.000000 36 H 8.660055 6.851363 5.457301 4.524276 5.862840 37 H 6.613202 10.726247 7.218955 7.073749 10.204665 38 H 4.586349 12.530762 9.240967 8.945996 11.576035 39 H 2.679938 14.669563 11.580019 11.128905 13.303782 40 H 2.681368 13.371883 11.380479 10.385290 11.239905 41 H 4.602152 10.957057 8.961845 7.972705 9.105100 42 H 10.896377 4.603944 3.842293 4.549574 6.150431 43 H 10.667285 5.145503 2.773836 4.544763 7.264052 36 37 38 39 40 36 H 0.000000 37 H 5.549180 0.000000 38 H 6.625673 2.215137 0.000000 39 H 8.347116 4.664341 2.451822 0.000000 40 H 6.566913 6.342396 4.965595 4.311531 0.000000 41 H 4.134619 4.814570 4.308483 4.964210 2.477386 42 H 2.688773 7.067440 8.476486 10.387759 8.888002 43 H 3.309890 6.006629 7.639243 9.748343 9.012518 41 42 43 41 H 0.000000 42 H 6.526493 0.000000 43 H 6.647693 1.781532 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): 0.3099654 0.0578104 0.0546205 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7272434805 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41437.chk" B after Tr= 0.000797 -0.000441 0.000252 Rot= 1.000000 0.000008 -0.000002 -0.000029 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3046. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3363 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3046. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3227 998. Error on total polarization charges = 0.01040 SCF Done: E(RB3LYP) = -1754.75204973 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003687 -0.000007016 0.000002455 2 9 0.000001725 0.000004280 0.000002103 3 9 0.000010803 0.000005046 0.000010265 4 8 -0.000003714 -0.000005760 -0.000005859 5 1 0.000001646 0.000001143 0.000002622 6 7 0.000002927 -0.000002090 0.000004796 7 7 0.000002620 -0.000001778 -0.000002668 8 7 -0.000002570 -0.000003233 0.000004128 9 7 0.000000285 -0.000004698 -0.000004921 10 7 0.000000839 0.000000158 0.000002574 11 6 -0.000003395 0.000005054 -0.000002073 12 6 -0.000004130 -0.000003292 -0.000009389 13 6 -0.000002212 -0.000003906 0.000000672 14 6 0.000004548 0.000009920 -0.000001886 15 6 0.000004410 -0.000007755 0.000005560 16 6 -0.000001008 0.000007297 -0.000004597 17 6 -0.000004406 -0.000004509 -0.000004466 18 6 0.000002386 0.000007078 0.000003959 19 6 0.000006789 -0.000002263 0.000005507 20 6 -0.000016783 -0.000000516 -0.000016159 21 6 -0.000003313 -0.000002772 0.000003195 22 6 0.000001467 0.000012522 0.000003125 23 6 0.000002426 0.000003249 -0.000002564 24 6 -0.000001668 -0.000002346 0.000000913 25 6 -0.000000152 -0.000001586 0.000002802 26 6 0.000000678 -0.000001205 -0.000004648 27 6 -0.000000429 0.000000443 0.000003228 28 6 0.000000259 -0.000000754 0.000002169 29 6 0.000001395 0.000001522 -0.000000668 30 6 0.000001894 -0.000000772 0.000000487 31 6 0.000003201 -0.000002486 -0.000002756 32 1 -0.000000461 -0.000000523 -0.000000252 33 1 -0.000003229 0.000000765 0.000001160 34 1 -0.000000264 0.000001538 0.000004106 35 1 -0.000000334 0.000000374 -0.000000037 36 1 0.000000055 0.000000359 -0.000002210 37 1 -0.000001008 -0.000000592 -0.000000807 38 1 -0.000001124 0.000000132 0.000000357 39 1 0.000000084 -0.000000300 -0.000000724 40 1 0.000002118 -0.000001087 0.000000595 41 1 0.000001286 -0.000000315 0.000000328 42 1 0.000000042 -0.000000753 -0.000001178 43 1 0.000000003 0.000001426 0.000000755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016783 RMS 0.000004115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014494 RMS 0.000001856 Search for a local minimum. Step number 18 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -3.51D-09 DEPred=-2.66D-09 R= 1.32D+00 Trust test= 1.32D+00 RLast= 1.75D-03 DXMaxT set to 1.34D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00038 0.00286 0.00732 0.00967 0.01125 Eigenvalues --- 0.01226 0.01466 0.01506 0.01618 0.01733 Eigenvalues --- 0.01749 0.01762 0.01948 0.02016 0.02018 Eigenvalues --- 0.02031 0.02083 0.02088 0.02127 0.02129 Eigenvalues --- 0.02130 0.02148 0.02159 0.02165 0.02214 Eigenvalues --- 0.02244 0.02339 0.02345 0.02414 0.02451 Eigenvalues --- 0.02484 0.03692 0.03852 0.04835 0.04923 Eigenvalues --- 0.05486 0.06476 0.06893 0.07115 0.07584 Eigenvalues --- 0.07935 0.08263 0.09425 0.12320 0.13172 Eigenvalues --- 0.15685 0.15801 0.15978 0.15999 0.16001 Eigenvalues --- 0.16004 0.16008 0.16011 0.16057 0.16140 Eigenvalues --- 0.16527 0.17827 0.20138 0.22035 0.22365 Eigenvalues --- 0.22794 0.22994 0.23305 0.23717 0.23858 Eigenvalues --- 0.23938 0.24103 0.24572 0.24782 0.24967 Eigenvalues --- 0.25079 0.25137 0.25287 0.25777 0.26017 Eigenvalues --- 0.26709 0.27948 0.31253 0.32910 0.33704 Eigenvalues --- 0.34390 0.34814 0.35014 0.35130 0.35328 Eigenvalues --- 0.35386 0.35400 0.35489 0.35559 0.35672 Eigenvalues --- 0.35891 0.35952 0.36214 0.37851 0.38568 Eigenvalues --- 0.38931 0.40120 0.40705 0.41294 0.41931 Eigenvalues --- 0.42629 0.43481 0.44400 0.44863 0.44930 Eigenvalues --- 0.45726 0.46085 0.46140 0.46620 0.47784 Eigenvalues --- 0.48557 0.50183 0.50436 0.50869 0.51037 Eigenvalues --- 0.52693 0.53630 0.53953 0.55001 0.55703 Eigenvalues --- 0.58960 0.64427 1.25777 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.31556114D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.44339 -1.44339 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00077911 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38078 0.00001 -0.00000 0.00001 0.00001 3.38079 R2 3.20017 -0.00000 0.00001 -0.00000 0.00000 3.20017 R3 2.56548 -0.00000 -0.00000 -0.00000 -0.00001 2.56547 R4 2.61873 0.00001 0.00001 0.00001 0.00002 2.61875 R5 1.83169 -0.00000 -0.00001 -0.00000 -0.00001 1.83168 R6 2.68134 0.00001 -0.00001 0.00000 -0.00001 2.68133 R7 2.57927 0.00000 0.00000 0.00000 0.00000 2.57927 R8 2.50310 -0.00000 -0.00000 -0.00000 -0.00001 2.50310 R9 2.57741 0.00000 0.00000 0.00000 0.00000 2.57741 R10 2.50225 -0.00000 0.00000 -0.00000 -0.00000 2.50225 R11 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R12 2.73976 0.00000 -0.00000 0.00000 -0.00000 2.73976 R13 2.54526 -0.00000 -0.00001 -0.00000 -0.00001 2.54525 R14 2.53653 0.00000 0.00001 -0.00000 0.00001 2.53654 R15 2.19940 0.00000 0.00000 0.00000 0.00000 2.19940 R16 2.04374 -0.00000 -0.00000 -0.00000 -0.00000 2.04374 R17 2.04035 -0.00000 -0.00000 0.00000 -0.00000 2.04035 R18 2.94795 -0.00000 -0.00001 -0.00001 -0.00002 2.94794 R19 2.05422 -0.00000 -0.00000 -0.00000 -0.00000 2.05422 R20 2.06376 -0.00000 -0.00000 -0.00000 -0.00000 2.06376 R21 2.96824 -0.00000 0.00003 -0.00001 0.00002 2.96826 R22 2.80829 0.00000 -0.00000 0.00000 0.00000 2.80829 R23 2.64854 -0.00000 -0.00000 -0.00000 -0.00000 2.64853 R24 2.64328 0.00000 0.00000 -0.00000 -0.00000 2.64327 R25 2.62670 -0.00000 -0.00000 -0.00000 -0.00000 2.62670 R26 2.04579 -0.00000 -0.00000 -0.00000 -0.00000 2.04579 R27 2.64247 0.00000 0.00001 0.00000 0.00002 2.64249 R28 2.62412 0.00000 -0.00001 0.00000 -0.00001 2.62411 R29 2.05903 0.00000 -0.00000 -0.00000 -0.00000 2.05903 R30 2.59130 -0.00001 -0.00001 -0.00001 -0.00001 2.59128 R31 2.61185 -0.00000 0.00001 -0.00000 0.00001 2.61186 R32 2.04862 0.00000 -0.00000 -0.00000 -0.00000 2.04862 R33 2.66251 -0.00000 -0.00001 -0.00000 -0.00001 2.66250 R34 2.04247 0.00000 -0.00000 -0.00000 -0.00000 2.04247 R35 2.78839 0.00000 0.00001 0.00000 0.00001 2.78840 R36 2.65561 -0.00000 -0.00000 -0.00000 -0.00000 2.65561 R37 2.65709 -0.00000 0.00000 -0.00000 0.00000 2.65710 R38 2.62458 0.00000 -0.00000 0.00000 0.00000 2.62458 R39 2.04819 -0.00000 -0.00001 -0.00000 -0.00001 2.04818 R40 2.65508 -0.00000 0.00000 -0.00000 0.00000 2.65508 R41 2.04836 -0.00000 -0.00000 -0.00000 -0.00000 2.04836 R42 2.65676 0.00000 0.00000 0.00000 0.00000 2.65677 R43 2.70761 -0.00000 -0.00001 -0.00000 -0.00001 2.70760 R44 2.62255 0.00000 -0.00000 -0.00000 -0.00000 2.62254 R45 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R46 2.04696 0.00000 -0.00000 -0.00000 -0.00000 2.04696 A1 1.55061 -0.00000 0.00000 -0.00000 0.00000 1.55061 A2 1.90965 -0.00000 0.00001 -0.00000 0.00001 1.90965 A3 1.78924 0.00000 0.00000 0.00000 0.00001 1.78924 A4 1.78548 0.00000 0.00001 -0.00000 0.00001 1.78548 A5 1.91154 -0.00000 -0.00001 0.00000 -0.00000 1.91153 A6 2.11336 -0.00000 0.00000 -0.00000 0.00000 2.11336 A7 2.25799 0.00000 0.00000 0.00000 0.00000 2.25799 A8 1.96365 0.00000 0.00001 0.00000 0.00001 1.96366 A9 2.01092 -0.00000 -0.00001 -0.00000 -0.00001 2.01091 A10 2.15051 0.00000 0.00001 0.00000 0.00001 2.15052 A11 2.12173 0.00000 -0.00000 -0.00000 -0.00000 2.12173 A12 1.92759 0.00000 0.00000 -0.00000 0.00000 1.92759 A13 2.21426 0.00000 0.00000 0.00001 0.00001 2.21427 A14 2.14134 -0.00000 -0.00001 -0.00001 -0.00001 2.14133 A15 1.96611 -0.00000 0.00000 -0.00000 -0.00000 1.96611 A16 1.87677 -0.00000 0.00000 0.00000 0.00000 1.87678 A17 1.90426 0.00000 0.00000 0.00001 0.00001 1.90427 A18 1.91815 0.00000 0.00000 0.00000 0.00001 1.91816 A19 1.88411 -0.00000 -0.00000 -0.00001 -0.00001 1.88410 A20 1.91424 -0.00000 -0.00001 -0.00000 -0.00001 1.91423 A21 1.83070 -0.00000 0.00000 -0.00001 -0.00001 1.83069 A22 1.95403 0.00000 -0.00000 0.00000 -0.00000 1.95403 A23 1.95490 0.00000 0.00000 0.00001 0.00001 1.95492 A24 1.93598 0.00000 0.00002 -0.00000 0.00002 1.93600 A25 1.92362 0.00000 0.00005 0.00001 0.00005 1.92367 A26 1.86591 -0.00000 -0.00006 -0.00000 -0.00007 1.86584 A27 2.09739 0.00000 -0.00001 0.00001 -0.00000 2.09739 A28 2.12909 -0.00000 0.00001 -0.00001 0.00000 2.12909 A29 2.05565 -0.00000 0.00000 -0.00000 0.00000 2.05565 A30 2.07350 0.00000 0.00000 0.00000 0.00000 2.07350 A31 2.13552 -0.00000 -0.00001 -0.00001 -0.00003 2.13549 A32 2.07304 0.00000 0.00001 0.00001 0.00002 2.07306 A33 2.06216 0.00000 0.00000 0.00000 0.00001 2.06217 A34 2.08779 0.00000 0.00000 0.00000 0.00000 2.08780 A35 2.13230 -0.00000 -0.00001 -0.00000 -0.00001 2.13229 A36 2.07504 0.00000 0.00000 0.00000 0.00000 2.07505 A37 2.06380 -0.00000 -0.00001 -0.00001 -0.00001 2.06378 A38 2.14332 0.00000 0.00001 0.00000 0.00001 2.14333 A39 2.07187 -0.00000 0.00001 -0.00001 0.00000 2.07187 A40 2.04389 -0.00000 0.00001 -0.00001 -0.00000 2.04388 A41 2.08347 0.00000 -0.00000 0.00000 0.00000 2.08347 A42 2.15518 0.00000 -0.00001 0.00001 0.00000 2.15518 A43 2.23719 0.00000 0.00001 0.00000 0.00001 2.23720 A44 2.03570 -0.00000 -0.00001 -0.00001 -0.00002 2.03568 A45 2.01030 0.00000 0.00000 0.00001 0.00001 2.01031 A46 1.96166 -0.00000 -0.00000 -0.00000 -0.00001 1.96165 A47 2.19348 -0.00000 0.00000 -0.00000 0.00000 2.19348 A48 2.12701 0.00000 0.00000 0.00001 0.00001 2.12701 A49 1.95358 0.00000 -0.00000 0.00000 0.00000 1.95358 A50 2.09846 -0.00000 -0.00003 -0.00000 -0.00003 2.09843 A51 2.23113 -0.00000 0.00003 0.00000 0.00003 2.23116 A52 1.99523 -0.00000 -0.00001 -0.00000 -0.00001 1.99523 A53 2.10054 0.00000 -0.00002 0.00000 -0.00002 2.10053 A54 2.18737 0.00000 0.00002 0.00000 0.00002 2.18740 A55 2.12199 0.00000 0.00002 0.00000 0.00002 2.12201 A56 2.08333 -0.00000 -0.00001 -0.00000 -0.00001 2.08331 A57 2.07787 0.00000 -0.00001 -0.00000 -0.00001 2.07786 A58 2.10636 -0.00000 0.00000 0.00000 0.00000 2.10637 A59 2.10834 0.00000 0.00001 0.00000 0.00002 2.10835 A60 2.06848 -0.00000 -0.00002 -0.00000 -0.00002 2.06846 A61 2.09064 0.00000 0.00000 -0.00000 0.00000 2.09065 A62 2.09813 -0.00000 -0.00000 0.00000 -0.00000 2.09813 A63 2.09441 0.00000 0.00000 0.00000 0.00000 2.09441 A64 2.09429 -0.00000 -0.00000 -0.00000 -0.00000 2.09429 A65 2.09393 -0.00000 -0.00000 -0.00000 -0.00000 2.09392 A66 2.09496 0.00000 0.00001 0.00000 0.00001 2.09497 A67 2.09015 -0.00000 -0.00000 -0.00000 -0.00000 2.09015 A68 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A69 2.09935 0.00000 -0.00000 0.00000 -0.00000 2.09935 A70 2.10704 0.00000 0.00001 0.00000 0.00001 2.10705 A71 2.08038 -0.00000 -0.00000 -0.00000 -0.00000 2.08038 A72 2.09576 -0.00000 -0.00000 0.00000 -0.00000 2.09575 A73 3.14194 0.00000 -0.00000 0.00000 -0.00000 3.14194 A74 3.14139 -0.00000 0.00001 -0.00001 0.00000 3.14139 D1 -0.00678 -0.00000 0.00004 -0.00003 0.00000 -0.00678 D2 3.08623 -0.00000 0.00004 -0.00003 0.00001 3.08624 D3 0.00162 0.00000 -0.00001 0.00004 0.00003 0.00165 D4 3.13747 0.00000 0.00010 0.00002 0.00012 3.13759 D5 -2.91187 -0.00000 -0.00002 -0.00007 -0.00009 -2.91197 D6 -0.81095 -0.00000 -0.00000 -0.00008 -0.00008 -0.81103 D7 1.28482 -0.00000 -0.00008 -0.00008 -0.00016 1.28467 D8 0.00203 0.00000 -0.00006 0.00008 0.00002 0.00205 D9 3.13618 0.00000 -0.00002 0.00003 0.00001 3.13619 D10 -0.00399 -0.00000 0.00010 -0.00013 -0.00003 -0.00402 D11 3.13785 -0.00000 0.00001 -0.00001 -0.00000 3.13785 D12 -0.00319 -0.00000 0.00006 -0.00007 -0.00001 -0.00320 D13 -3.12086 -0.00000 0.00003 -0.00006 -0.00002 -3.12089 D14 0.00070 -0.00000 0.00000 -0.00001 -0.00000 0.00070 D15 -3.13358 0.00000 -0.00004 0.00004 0.00001 -3.13358 D16 0.00476 0.00000 -0.00011 0.00013 0.00003 0.00479 D17 -3.13707 0.00000 -0.00002 0.00002 0.00000 -3.13707 D18 3.11986 0.00000 -0.00008 0.00012 0.00004 3.11989 D19 -0.02197 0.00000 0.00001 0.00001 0.00001 -0.02196 D20 1.78815 0.00000 -0.00011 0.00008 -0.00003 1.78812 D21 -0.32792 0.00000 -0.00011 0.00007 -0.00004 -0.32796 D22 -2.40296 0.00000 -0.00011 0.00007 -0.00004 -2.40300 D23 -1.32428 0.00000 -0.00014 0.00009 -0.00005 -1.32433 D24 2.84284 0.00000 -0.00015 0.00009 -0.00006 2.84278 D25 0.76779 0.00000 -0.00014 0.00009 -0.00005 0.76774 D26 0.01028 0.00000 -0.00006 0.00002 -0.00003 0.01025 D27 -3.08484 0.00000 -0.00006 0.00002 -0.00004 -3.08488 D28 -0.00922 0.00000 0.00005 0.00000 0.00005 -0.00916 D29 3.14066 -0.00000 0.00002 -0.00001 0.00001 3.14067 D30 1.13020 0.00000 0.00015 -0.00018 -0.00003 1.13017 D31 -0.98266 0.00000 0.00014 -0.00017 -0.00003 -0.98269 D32 -3.04570 0.00000 0.00018 -0.00018 0.00001 -3.04569 D33 -3.06067 -0.00000 0.00016 -0.00018 -0.00002 -3.06069 D34 1.10966 -0.00000 0.00015 -0.00017 -0.00002 1.10964 D35 -0.95338 0.00000 0.00019 -0.00017 0.00002 -0.95336 D36 -0.97349 -0.00000 0.00015 -0.00018 -0.00003 -0.97352 D37 -3.08634 -0.00000 0.00014 -0.00017 -0.00003 -3.08637 D38 1.13380 -0.00000 0.00018 -0.00018 0.00001 1.13381 D39 -0.03742 0.00000 0.00005 -0.00001 0.00003 -0.03739 D40 -3.12852 0.00000 0.00003 0.00001 0.00004 -3.12848 D41 2.00102 -0.00000 0.00006 -0.00003 0.00003 2.00105 D42 -1.09007 -0.00000 0.00004 -0.00001 0.00003 -1.09004 D43 -2.18444 -0.00000 0.00008 -0.00002 0.00006 -2.18437 D44 1.00765 0.00000 0.00007 0.00000 0.00007 1.00772 D45 0.12717 0.00000 -0.00010 0.00003 -0.00007 0.12710 D46 -3.01602 0.00000 -0.00003 0.00003 -0.00001 -3.01603 D47 -1.90392 0.00000 -0.00014 0.00004 -0.00010 -1.90402 D48 1.23608 0.00000 -0.00007 0.00004 -0.00003 1.23604 D49 2.27364 0.00000 -0.00015 0.00004 -0.00011 2.27353 D50 -0.86955 0.00000 -0.00008 0.00003 -0.00004 -0.86959 D51 -3.11225 0.00000 0.00000 0.00002 0.00002 -3.11223 D52 -0.02228 0.00000 0.00000 0.00003 0.00003 -0.02224 D53 -0.01907 0.00000 0.00002 -0.00000 0.00001 -0.01905 D54 3.07091 0.00000 0.00002 0.00001 0.00003 3.07094 D55 0.04808 -0.00000 0.00001 0.00002 0.00002 0.04810 D56 -3.13249 -0.00000 0.00001 -0.00004 -0.00003 -3.13252 D57 -3.04417 -0.00000 -0.00001 0.00004 0.00003 -3.04414 D58 0.05845 -0.00000 -0.00001 -0.00002 -0.00002 0.05842 D59 -3.14068 -0.00000 0.00001 -0.00001 0.00000 -3.14068 D60 -0.04562 -0.00000 -0.00002 0.00001 -0.00001 -0.04563 D61 0.05066 -0.00000 0.00000 -0.00002 -0.00001 0.05065 D62 -3.13746 -0.00000 -0.00003 0.00000 -0.00003 -3.13749 D63 -3.11543 0.00000 -0.00001 0.00002 0.00001 -3.11542 D64 0.07339 0.00000 0.00001 -0.00000 0.00001 0.07341 D65 0.07336 0.00000 0.00002 -0.00000 0.00002 0.07337 D66 -3.02100 -0.00000 0.00004 -0.00002 0.00003 -3.02098 D67 -0.03430 -0.00000 -0.00001 -0.00002 -0.00003 -0.03432 D68 3.05779 -0.00000 -0.00003 0.00000 -0.00003 3.05776 D69 3.07048 0.00000 0.00001 -0.00003 -0.00002 3.07045 D70 -0.03130 0.00000 0.00000 0.00003 0.00003 -0.03127 D71 0.06478 -0.00000 0.00015 -0.00001 0.00014 0.06492 D72 -3.12971 -0.00000 0.00016 -0.00001 0.00015 -3.12956 D73 -3.07523 -0.00000 0.00008 -0.00001 0.00008 -3.07516 D74 0.01346 -0.00000 0.00009 -0.00000 0.00009 0.01355 D75 0.00389 -0.00000 -0.00002 -0.00003 -0.00005 0.00383 D76 3.13671 -0.00000 0.00001 -0.00002 -0.00000 3.13671 D77 -3.13142 -0.00000 -0.00014 -0.00001 -0.00015 -3.13158 D78 0.00140 0.00000 -0.00011 0.00000 -0.00010 0.00130 D79 -3.09050 -0.00000 -0.00120 -0.00007 -0.00127 -3.09177 D80 0.05118 -0.00000 -0.00116 -0.00007 -0.00124 0.04995 D81 0.06035 -0.00000 -0.00124 -0.00009 -0.00132 0.05903 D82 -3.08115 -0.00000 -0.00120 -0.00009 -0.00129 -3.08244 D83 -3.13941 -0.00000 -0.00000 -0.00000 -0.00001 -3.13941 D84 0.00651 -0.00000 -0.00009 -0.00001 -0.00010 0.00641 D85 0.00209 -0.00000 -0.00004 -0.00000 -0.00004 0.00205 D86 -3.13517 -0.00000 -0.00013 -0.00001 -0.00014 -3.13531 D87 3.13955 0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00087 0.00000 -0.00001 0.00000 -0.00001 -0.00088 D89 -0.00195 0.00000 0.00004 0.00000 0.00004 -0.00191 D90 3.14081 0.00000 0.00002 0.00000 0.00003 3.14083 D91 -0.00069 -0.00000 0.00001 0.00000 0.00002 -0.00067 D92 -3.14087 -0.00000 -0.00002 -0.00000 -0.00002 -3.14089 D93 3.13667 0.00000 0.00010 0.00001 0.00011 3.13678 D94 -0.00351 0.00000 0.00007 0.00000 0.00008 -0.00343 D95 -0.00089 0.00000 0.00001 0.00000 0.00001 -0.00088 D96 3.14108 0.00000 -0.00000 0.00000 -0.00000 3.14108 D97 3.13930 0.00000 0.00004 0.00000 0.00004 3.13934 D98 -0.00191 0.00000 0.00003 0.00000 0.00003 -0.00189 D99 0.00103 -0.00000 -0.00001 -0.00000 -0.00001 0.00102 D100 -3.14107 0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D101 -3.14094 -0.00000 0.00000 -0.00000 0.00000 -3.14094 D102 0.00014 -0.00000 0.00001 0.00000 0.00001 0.00016 D103 0.00040 0.00000 -0.00001 0.00000 -0.00001 0.00039 D104 3.14082 0.00000 -0.00000 0.00000 0.00000 3.14082 D105 -3.14068 -0.00000 -0.00002 -0.00000 -0.00002 -3.14071 D106 -0.00026 -0.00000 -0.00001 -0.00000 -0.00001 -0.00028 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.004910 0.000006 NO RMS Displacement 0.000779 0.000004 NO Predicted change in Energy=-3.348703D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176285 5.334094 7.729513 2 9 0 -0.350538 7.449278 1.367756 3 9 0 2.902738 10.173535 4.808732 4 8 0 2.670826 5.922694 5.014217 5 1 0 1.722590 5.726860 4.969403 6 7 0 5.256616 6.049714 1.667556 7 7 0 4.959787 8.130080 2.527901 8 7 0 4.756952 7.180304 3.485518 9 7 0 1.853689 7.720862 8.754246 10 7 0 -0.051220 9.151694 15.999340 11 6 0 5.255444 7.399336 1.463981 12 6 0 4.935674 5.952418 2.948981 13 6 0 4.377280 7.547670 4.835651 14 6 0 2.858502 7.325578 5.114087 15 6 0 1.977462 8.111244 4.077888 16 6 0 1.169434 7.414631 3.168964 17 6 0 0.428452 8.137287 2.241178 18 6 0 0.421702 9.535457 2.220140 19 6 0 1.247851 10.223663 3.098842 20 6 0 2.010809 9.506464 3.984190 21 6 0 2.502798 7.840468 6.461977 22 6 0 2.169871 7.117838 7.592137 23 6 0 1.759898 5.492711 9.363300 24 6 0 1.630221 6.842848 9.744632 25 6 0 1.271516 7.317436 11.094956 26 6 0 1.089881 6.424503 12.164774 27 6 0 0.749818 6.891449 13.427817 28 6 0 0.585819 8.270424 13.641322 29 6 0 0.766983 9.172631 12.578421 30 6 0 1.106538 8.695506 11.320241 31 6 0 0.234412 8.756493 14.942538 32 1 0 5.484404 7.854803 0.510161 33 1 0 4.822801 5.043889 3.521346 34 1 0 1.137526 6.333118 3.132861 35 1 0 -0.267983 10.037654 1.542395 36 1 0 2.502446 8.917394 6.586347 37 1 0 1.621181 4.614113 9.977311 38 1 0 1.215625 5.357178 12.024273 39 1 0 0.612216 6.195921 14.247720 40 1 0 0.640773 10.236595 12.743915 41 1 0 1.246678 9.385930 10.497440 42 1 0 4.629193 8.596191 4.972816 43 1 0 4.942046 6.938041 5.544213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164551 0.000000 3 F 5.699024 5.463122 0.000000 4 O 2.822029 4.975518 4.262118 0.000000 5 H 2.824590 4.498494 4.603420 0.969283 0.000000 6 N 6.837241 5.786954 5.693297 4.231145 4.847244 7 N 6.528567 5.478046 3.689085 4.036541 4.713369 8 N 5.299040 5.535677 3.761440 2.875835 3.677196 9 N 2.617405 7.713146 4.762687 4.229532 4.279985 10 N 9.376881 14.733333 11.618939 11.768981 11.684836 11 C 7.280338 5.607030 4.941534 4.633022 5.250354 12 C 5.554281 5.717071 5.040766 3.065228 3.802222 13 C 4.256611 5.864149 3.011671 2.363138 3.221897 14 C 3.357362 4.934394 2.864622 1.418901 1.966501 15 C 4.591999 3.633538 2.375565 2.479358 2.558329 16 C 5.112826 2.357089 3.647565 2.808027 2.529058 17 C 6.405827 1.357589 4.106182 4.197905 3.863698 18 C 7.147251 2.382238 3.641907 5.090921 4.874030 19 C 6.798013 3.639879 2.380102 4.918521 4.893425 20 C 5.609234 4.080895 1.385781 3.786818 3.916519 21 C 2.827573 5.851978 2.887277 2.408755 2.702561 22 C 1.789038 6.723484 4.197823 2.885307 3.002267 23 C 1.693458 8.497695 6.630255 4.464213 4.400289 24 C 2.575894 8.629208 6.088997 4.930149 4.904770 25 C 4.009795 9.862396 7.094702 6.393649 6.344745 26 C 4.694765 10.940776 8.452991 7.340414 7.256748 27 C 6.077074 12.122996 9.470785 8.684320 8.593446 28 C 6.789780 12.336591 9.327625 9.180743 9.108466 29 C 6.342902 11.397273 8.119811 8.450082 8.407358 30 C 5.033565 10.135488 6.914525 7.064094 7.037437 31 C 8.216534 13.650117 10.574592 10.608397 10.528854 32 H 8.331666 5.911554 5.524421 5.651176 6.210010 33 H 4.979652 6.098138 5.626480 2.762600 3.489216 34 H 4.817289 2.564321 4.546792 2.461495 2.020579 35 H 8.147291 2.595575 4.554217 6.133763 5.855742 36 H 3.775347 6.126057 2.213151 3.386469 3.660900 37 H 2.424688 9.276329 7.698296 5.238935 5.131046 38 H 4.400951 10.972288 8.837855 7.181803 7.082716 39 H 6.758409 12.976567 10.495828 9.464149 9.356287 40 H 7.178896 11.754524 8.251520 9.081800 9.052683 41 H 4.994293 9.468519 5.976977 6.639874 6.646388 42 H 4.925181 6.253766 2.344266 3.314287 4.084288 43 H 3.872676 6.761332 3.894628 2.543672 3.487443 6 7 8 9 10 6 N 0.000000 7 N 2.270732 0.000000 8 N 2.198382 1.363908 0.000000 9 N 8.037029 6.970128 6.039921 0.000000 10 N 15.594725 14.409496 13.549932 7.626752 0.000000 11 C 1.364890 1.324132 2.093580 8.051291 15.572672 12 C 1.324583 2.218130 1.351857 6.806404 14.332354 13 C 3.613022 2.450352 1.449816 4.664108 12.116620 14 C 4.388320 3.427970 2.505485 3.796928 11.414461 15 C 4.562068 3.361113 2.990505 4.694256 12.137508 16 C 4.563145 3.910193 3.609073 5.635367 13.004843 17 C 5.291330 4.540403 4.604358 6.680177 13.803845 18 C 5.985996 4.760674 5.093360 6.930936 13.792653 19 C 5.961596 4.299713 4.661045 6.214069 13.009979 20 C 5.277422 3.565345 3.633317 5.095734 12.195969 21 C 5.811780 4.647325 3.791614 2.385403 9.960101 22 C 6.765319 5.869817 4.853989 1.346888 8.930335 23 C 8.471232 7.994854 6.810186 2.311796 7.791363 24 C 8.889261 8.051347 7.004772 1.342278 6.876001 25 C 10.313292 9.362593 8.370819 2.445526 5.400660 26 C 11.300166 10.523996 9.452415 3.727687 4.841857 27 C 12.622341 11.750158 10.723333 4.873266 3.516121 28 C 13.042967 11.944012 11.032999 5.078683 2.596672 29 C 12.204769 10.939811 10.127690 4.232360 3.517468 30 C 10.835022 9.616261 8.775206 2.844731 4.841744 31 C 14.449025 13.298300 12.417772 6.479934 1.163873 32 H 2.156339 2.102921 3.136381 9.009161 16.499689 33 H 2.153234 3.245039 2.137730 6.585215 14.011798 34 H 4.381134 4.266700 3.733944 5.834270 13.225120 35 H 6.814729 5.651517 6.098373 7.866372 14.485688 36 H 6.324836 4.809301 4.208969 2.559758 9.756052 37 H 9.183102 8.888308 7.652567 3.346915 7.723432 38 H 11.138707 10.577751 9.422055 4.084997 5.639540 39 H 13.410905 12.648973 11.574664 5.834806 3.499274 40 H 12.709119 11.289740 10.583088 4.870065 3.500523 41 H 10.255574 8.881322 8.145788 2.485887 5.657766 42 H 4.219354 2.510809 2.057453 4.771670 11.991625 43 H 3.989555 3.243364 2.081148 4.522728 11.795874 11 12 13 14 15 11 C 0.000000 12 C 2.097867 0.000000 13 C 3.487310 2.533013 0.000000 14 C 4.367384 3.299681 1.559980 0.000000 15 C 4.252586 3.832230 2.578943 1.570736 0.000000 16 C 4.427491 4.046113 3.617433 2.577671 1.401543 17 C 4.944538 5.058625 4.761531 3.849366 2.402835 18 C 5.338525 5.809072 5.141866 4.381380 2.810693 19 C 5.168209 5.645000 4.468866 3.879988 2.439913 20 C 4.617261 4.717811 3.187797 2.598369 1.398760 21 C 5.722903 4.671698 2.498870 1.486084 2.456252 22 C 6.866898 5.528722 3.557475 2.580329 3.657023 23 C 8.846090 7.172195 5.619000 4.756274 5.902510 24 C 9.056550 7.609189 5.669322 4.814941 5.817335 25 C 10.422766 9.035830 6.991257 6.187841 7.097022 26 C 11.524287 9.997192 8.110768 7.324763 8.308467 27 C 12.794216 11.322949 9.349568 8.587964 9.508742 28 C 13.071030 11.773723 9.614437 8.875335 9.665468 29 C 12.116997 10.976059 8.696277 7.968836 8.651639 30 C 10.772155 9.605457 7.352904 6.592604 7.317892 31 C 14.447288 13.183707 10.989713 10.272868 11.022485 32 H 1.081502 3.141339 4.475479 5.326498 5.009300 33 H 3.157224 1.079707 2.862657 3.406082 4.220707 34 H 4.569379 3.821606 3.856246 2.805707 2.181812 35 H 6.121692 6.763556 6.214823 5.466924 3.896383 36 H 6.010169 5.286030 2.907935 2.197318 2.686606 37 H 9.666546 7.885072 6.529817 5.703854 6.867318 38 H 11.489574 9.826190 8.152951 7.370503 8.444543 39 H 13.654001 12.100128 10.226925 9.473393 10.438287 40 H 12.513278 11.521331 9.150543 8.462069 9.022409 41 H 10.080681 9.076174 6.725751 5.985275 6.585553 42 H 3.759864 3.343557 1.087046 2.183978 2.840378 43 H 4.118168 2.776099 1.092094 2.162486 3.509313 16 17 18 19 20 16 C 0.000000 17 C 1.389990 0.000000 18 C 2.440752 1.398345 0.000000 19 C 2.811000 2.399993 1.388620 0.000000 20 C 2.397555 2.723342 2.374441 1.371247 0.000000 21 C 3.578146 4.712340 5.019673 4.308733 3.026058 22 C 4.544603 5.718791 6.144861 5.539491 4.329910 23 C 6.512467 7.713051 8.316207 7.866863 6.716249 24 C 6.616545 7.708543 8.082613 7.466100 6.357861 25 C 7.927245 8.931533 9.187173 8.507911 7.476723 26 C 9.050485 10.092020 10.441276 9.831058 8.790254 27 C 10.280752 11.260385 11.520002 10.864594 9.879803 28 C 10.523463 11.402007 11.492199 10.742314 9.839645 29 C 9.580731 10.394476 10.370383 9.549781 8.690188 30 C 8.251540 9.121447 9.164406 8.363410 7.435927 31 C 11.886627 12.717925 12.747598 11.977177 11.126699 32 H 5.087431 5.351530 5.601748 5.501014 5.182926 33 H 4.369404 5.524332 6.421603 6.307839 5.294913 34 H 1.082586 2.133754 3.405941 3.892257 3.399634 35 H 3.404724 2.141195 1.089590 2.180569 3.381925 36 H 3.964054 4.877552 4.875987 3.929763 2.712920 37 H 7.375674 8.583887 9.264560 8.883680 7.746252 38 H 9.091300 10.200862 10.686877 10.165974 9.082502 39 H 11.159506 12.163869 12.484049 11.871151 10.874549 40 H 9.996131 10.712593 10.549380 9.664168 8.896228 41 H 7.589370 8.390140 8.319653 7.445874 6.559028 42 H 4.076751 5.031765 5.114921 4.194510 2.943113 43 H 4.483475 5.720207 6.183004 5.515635 4.197931 21 22 23 24 25 21 C 0.000000 22 C 1.382134 0.000000 23 C 3.805462 2.438470 0.000000 24 C 3.540122 2.236086 1.408935 0.000000 25 C 4.822251 3.621688 2.562570 1.475559 0.000000 26 C 6.043442 4.749327 3.027444 2.514770 1.405287 27 C 7.245447 6.010238 4.415543 3.787258 2.428142 28 C 7.443297 6.358484 5.234083 4.279363 2.803989 29 C 6.496045 5.572549 4.986451 3.768744 2.428369 30 C 5.126730 4.185508 3.809775 2.487796 1.406076 31 C 8.826358 7.775577 6.641331 5.712140 4.236787 32 H 6.656899 7.853893 9.890880 10.057547 11.405046 33 H 4.674461 5.283052 6.611448 7.222058 8.668345 34 H 3.901165 4.643992 6.317595 6.649669 8.023826 35 H 6.058641 7.146176 9.270133 9.004813 10.050923 36 H 1.084083 2.088210 4.471163 3.878052 4.939899 37 H 4.852236 3.501251 1.080827 2.240866 2.946073 38 H 6.225968 4.863573 2.719444 2.752429 2.170107 39 H 8.179036 6.897319 5.066482 4.661829 3.410630 40 H 6.976482 6.213341 5.931731 4.635971 3.411509 41 H 4.500139 3.799646 4.087397 2.679756 2.153209 42 H 2.703751 3.885180 6.094324 5.902395 7.098577 43 H 2.758006 3.451271 5.176917 5.349838 6.665393 26 27 28 29 30 26 C 0.000000 27 C 1.388869 0.000000 28 C 2.416960 1.405010 0.000000 29 C 2.797780 2.434247 1.405901 0.000000 30 C 2.423008 2.797096 2.416456 1.387791 0.000000 31 C 3.726389 2.457319 1.432799 2.458831 3.726306 32 H 12.537449 13.791671 14.021280 13.024348 11.693175 33 H 9.515758 10.869261 11.435754 10.748339 9.379109 34 H 9.032502 10.317372 10.699780 9.870093 8.521445 35 H 11.301929 12.336846 12.257084 11.118151 9.964785 36 H 6.271260 7.347235 7.339258 6.243551 4.940399 37 H 2.888735 4.225106 5.278784 5.317473 4.327365 38 H 1.083852 2.130939 3.390945 3.881500 3.413502 39 H 2.149204 1.083944 2.161477 3.416331 3.881033 40 H 3.881900 3.416082 2.161987 1.084130 2.149126 41 H 3.402152 3.880260 3.400748 2.146179 1.083202 42 H 8.304650 9.457417 9.570684 8.549513 7.260080 43 H 7.676896 8.929062 9.290594 8.479659 7.152783 31 32 33 34 35 31 C 0.000000 32 H 15.384049 0.000000 33 H 12.856142 4.172073 0.000000 34 H 12.089534 5.299946 3.923555 0.000000 35 H 13.470620 6.238615 7.400677 4.269499 0.000000 36 H 8.660011 6.851366 5.457318 4.524163 5.862739 37 H 6.613314 10.726299 7.219042 7.073571 10.204487 38 H 4.586327 12.531376 9.241733 8.945154 11.574874 39 H 2.679933 14.670060 11.580644 11.128112 13.302592 40 H 2.681375 13.371553 11.380217 10.385387 11.240083 41 H 4.602148 10.956661 8.961466 7.972992 9.105590 42 H 10.896566 4.603948 3.842278 4.549579 6.150442 43 H 10.667572 5.145511 2.773811 4.544769 7.264059 36 37 38 39 40 36 H 0.000000 37 H 5.549189 0.000000 38 H 6.625865 2.215101 0.000000 39 H 8.347217 4.664388 2.451797 0.000000 40 H 6.566716 6.342523 4.965587 4.311531 0.000000 41 H 4.134383 4.814668 4.308483 4.964202 2.477378 42 H 2.688811 7.067535 8.477422 10.388515 8.887541 43 H 3.309914 6.006758 7.640453 9.749318 9.012054 41 42 43 41 H 0.000000 42 H 6.525838 0.000000 43 H 6.646981 1.781525 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099541 0.0578110 0.0546217 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7277586113 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41437.chk" B after Tr= 0.001109 -0.000598 0.000326 Rot= 1.000000 0.000010 -0.000003 -0.000041 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2529. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2322 2144. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1632. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1720 222. Error on total polarization charges = 0.01040 SCF Done: E(RB3LYP) = -1754.75204973 A.U. after 7 cycles NFock= 7 Conv=0.69D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003370 -0.000005173 0.000001558 2 9 0.000001389 0.000004339 0.000001817 3 9 0.000006438 0.000002562 0.000007763 4 8 -0.000000284 -0.000005882 -0.000004259 5 1 -0.000003078 0.000000541 0.000001661 6 7 0.000000255 -0.000003342 0.000000176 7 7 0.000003129 0.000000354 -0.000001336 8 7 -0.000002976 -0.000002742 0.000000028 9 7 0.000000202 -0.000003166 -0.000003233 10 7 0.000001606 -0.000000925 -0.000000294 11 6 -0.000002872 0.000003036 0.000002668 12 6 -0.000000998 -0.000001097 -0.000005879 13 6 -0.000002889 -0.000002094 0.000002566 14 6 -0.000001237 0.000010723 -0.000002240 15 6 0.000006882 -0.000008648 0.000006947 16 6 -0.000001074 0.000004628 -0.000002604 17 6 -0.000003099 0.000000898 -0.000003243 18 6 0.000001015 0.000000804 0.000002022 19 6 0.000003456 0.000000339 0.000003796 20 6 -0.000007442 0.000000796 -0.000011825 21 6 -0.000000481 -0.000003606 0.000000315 22 6 0.000002184 0.000009114 0.000003674 23 6 0.000002265 0.000000323 -0.000004449 24 6 -0.000002349 0.000000816 0.000003711 25 6 0.000000700 -0.000000333 0.000000209 26 6 0.000000512 -0.000000170 -0.000003292 27 6 -0.000000188 0.000002172 0.000001028 28 6 0.000000939 -0.000001939 -0.000000308 29 6 0.000001413 -0.000000363 0.000000432 30 6 0.000001548 -0.000001445 -0.000000114 31 6 0.000001642 -0.000000035 0.000002345 32 1 -0.000000427 -0.000000984 -0.000000691 33 1 -0.000002995 -0.000000236 0.000000359 34 1 -0.000001211 0.000000687 0.000001702 35 1 -0.000000576 0.000001692 -0.000000180 36 1 -0.000000532 0.000001029 -0.000000790 37 1 -0.000001328 -0.000001105 -0.000000093 38 1 -0.000000743 -0.000001296 -0.000000372 39 1 -0.000000032 -0.000000896 0.000000128 40 1 0.000001856 -0.000000242 0.000000947 41 1 0.000001336 0.000000013 0.000000063 42 1 -0.000000083 0.000000643 -0.000001425 43 1 0.000001497 0.000000209 0.000000711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011825 RMS 0.000003035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009017 RMS 0.000001385 Search for a local minimum. Step number 19 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -4.34D-09 DEPred=-3.35D-09 R= 1.30D+00 Trust test= 1.30D+00 RLast= 2.62D-03 DXMaxT set to 1.34D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00040 0.00288 0.00610 0.00909 0.01118 Eigenvalues --- 0.01230 0.01466 0.01502 0.01608 0.01733 Eigenvalues --- 0.01750 0.01765 0.01949 0.02016 0.02018 Eigenvalues --- 0.02040 0.02083 0.02088 0.02102 0.02127 Eigenvalues --- 0.02129 0.02155 0.02159 0.02165 0.02219 Eigenvalues --- 0.02243 0.02339 0.02352 0.02412 0.02451 Eigenvalues --- 0.02492 0.03754 0.03923 0.04804 0.04893 Eigenvalues --- 0.05488 0.06475 0.06874 0.07083 0.07634 Eigenvalues --- 0.07954 0.08263 0.09447 0.12302 0.13019 Eigenvalues --- 0.15451 0.15779 0.15915 0.15980 0.16000 Eigenvalues --- 0.16005 0.16008 0.16012 0.16046 0.16111 Eigenvalues --- 0.16426 0.17962 0.20295 0.21711 0.22039 Eigenvalues --- 0.22580 0.23036 0.23272 0.23745 0.23876 Eigenvalues --- 0.23946 0.24006 0.24180 0.24827 0.24965 Eigenvalues --- 0.25049 0.25166 0.25458 0.25762 0.25808 Eigenvalues --- 0.26555 0.27978 0.31246 0.33009 0.33639 Eigenvalues --- 0.34405 0.34711 0.35018 0.35152 0.35309 Eigenvalues --- 0.35383 0.35399 0.35515 0.35579 0.35733 Eigenvalues --- 0.35913 0.35963 0.36259 0.37812 0.38670 Eigenvalues --- 0.38957 0.39720 0.40902 0.41308 0.41914 Eigenvalues --- 0.42557 0.43305 0.44685 0.44800 0.45165 Eigenvalues --- 0.45766 0.46020 0.46133 0.46608 0.47847 Eigenvalues --- 0.48198 0.49804 0.50569 0.50664 0.51179 Eigenvalues --- 0.52636 0.53311 0.53947 0.54825 0.56666 Eigenvalues --- 0.58816 0.64536 1.26068 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.62779383D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.40713 -0.40713 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00028524 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38079 0.00000 0.00000 0.00002 0.00002 3.38082 R2 3.20017 -0.00000 0.00000 -0.00001 -0.00000 3.20017 R3 2.56547 -0.00000 -0.00000 -0.00000 -0.00001 2.56546 R4 2.61875 0.00001 0.00001 0.00002 0.00003 2.61878 R5 1.83168 0.00000 -0.00000 0.00000 -0.00000 1.83168 R6 2.68133 0.00001 -0.00000 0.00001 0.00001 2.68134 R7 2.57927 0.00000 0.00000 0.00000 0.00000 2.57927 R8 2.50310 -0.00000 -0.00000 -0.00000 -0.00001 2.50309 R9 2.57741 0.00000 0.00000 0.00000 0.00000 2.57742 R10 2.50225 -0.00000 -0.00000 -0.00000 -0.00000 2.50224 R11 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R12 2.73976 0.00000 -0.00000 0.00000 0.00000 2.73976 R13 2.54525 -0.00000 -0.00001 -0.00001 -0.00001 2.54524 R14 2.53654 0.00000 0.00000 -0.00000 0.00000 2.53654 R15 2.19940 -0.00000 0.00000 0.00000 0.00000 2.19940 R16 2.04374 0.00000 -0.00000 -0.00000 -0.00000 2.04374 R17 2.04035 0.00000 -0.00000 -0.00000 -0.00000 2.04035 R18 2.94794 -0.00000 -0.00001 -0.00001 -0.00002 2.94792 R19 2.05422 0.00000 -0.00000 0.00000 -0.00000 2.05422 R20 2.06376 0.00000 -0.00000 0.00000 -0.00000 2.06376 R21 2.96826 -0.00001 0.00001 -0.00002 -0.00001 2.96826 R22 2.80829 0.00000 0.00000 0.00000 0.00000 2.80830 R23 2.64853 0.00000 -0.00000 -0.00000 -0.00000 2.64853 R24 2.64327 0.00000 -0.00000 0.00000 0.00000 2.64327 R25 2.62670 0.00000 -0.00000 0.00000 -0.00000 2.62670 R26 2.04579 0.00000 -0.00000 -0.00000 -0.00000 2.04579 R27 2.64249 -0.00000 0.00001 0.00000 0.00001 2.64250 R28 2.62411 0.00000 -0.00000 0.00000 -0.00000 2.62411 R29 2.05903 0.00000 -0.00000 0.00000 0.00000 2.05903 R30 2.59128 -0.00000 -0.00001 -0.00001 -0.00002 2.59127 R31 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R32 2.04862 0.00000 -0.00000 0.00000 -0.00000 2.04862 R33 2.66250 0.00000 -0.00000 -0.00000 -0.00000 2.66250 R34 2.04247 0.00000 -0.00000 0.00000 0.00000 2.04247 R35 2.78840 -0.00000 0.00001 -0.00000 0.00000 2.78841 R36 2.65561 -0.00000 -0.00000 -0.00000 -0.00000 2.65560 R37 2.65710 -0.00000 0.00000 0.00000 0.00000 2.65710 R38 2.62458 0.00000 0.00000 0.00000 0.00000 2.62459 R39 2.04818 0.00000 -0.00000 0.00000 -0.00000 2.04818 R40 2.65508 -0.00000 0.00000 -0.00000 -0.00000 2.65508 R41 2.04836 0.00000 -0.00000 -0.00000 -0.00000 2.04836 R42 2.65677 0.00000 0.00000 0.00000 0.00000 2.65677 R43 2.70760 0.00000 -0.00000 -0.00000 -0.00000 2.70759 R44 2.62254 0.00000 -0.00000 -0.00000 -0.00000 2.62254 R45 2.04871 0.00000 -0.00000 -0.00000 -0.00000 2.04871 R46 2.04696 0.00000 -0.00000 0.00000 -0.00000 2.04695 A1 1.55061 -0.00000 0.00000 -0.00000 -0.00000 1.55060 A2 1.90965 -0.00000 0.00000 -0.00000 0.00000 1.90966 A3 1.78924 -0.00000 0.00000 -0.00000 0.00000 1.78924 A4 1.78548 -0.00000 0.00000 -0.00000 0.00000 1.78549 A5 1.91153 -0.00000 -0.00000 -0.00000 -0.00000 1.91153 A6 2.11336 -0.00000 0.00000 -0.00001 -0.00001 2.11335 A7 2.25799 0.00000 0.00000 0.00002 0.00002 2.25801 A8 1.96366 0.00000 0.00000 0.00000 0.00001 1.96367 A9 2.01091 0.00000 -0.00000 0.00000 -0.00000 2.01091 A10 2.15052 -0.00000 0.00000 -0.00000 0.00000 2.15052 A11 2.12173 0.00000 -0.00000 -0.00000 -0.00000 2.12173 A12 1.92759 0.00000 0.00000 0.00000 0.00000 1.92759 A13 2.21427 0.00000 0.00000 0.00001 0.00001 2.21428 A14 2.14133 -0.00000 -0.00000 -0.00001 -0.00001 2.14131 A15 1.96611 -0.00000 -0.00000 -0.00000 -0.00000 1.96611 A16 1.87678 -0.00000 0.00000 -0.00002 -0.00002 1.87676 A17 1.90427 0.00000 0.00000 0.00002 0.00002 1.90429 A18 1.91816 0.00000 0.00000 -0.00000 -0.00000 1.91816 A19 1.88410 0.00000 -0.00000 0.00001 0.00001 1.88411 A20 1.91423 -0.00000 -0.00000 -0.00000 -0.00001 1.91423 A21 1.83069 0.00000 -0.00000 -0.00000 -0.00001 1.83068 A22 1.95403 -0.00000 -0.00000 -0.00001 -0.00001 1.95402 A23 1.95492 0.00000 0.00001 0.00000 0.00001 1.95493 A24 1.93600 -0.00000 0.00001 -0.00001 0.00000 1.93600 A25 1.92367 -0.00000 0.00002 0.00000 0.00002 1.92370 A26 1.86584 0.00000 -0.00003 0.00001 -0.00002 1.86582 A27 2.09739 0.00000 -0.00000 0.00001 0.00001 2.09739 A28 2.12909 -0.00000 0.00000 -0.00000 0.00000 2.12909 A29 2.05565 -0.00000 0.00000 -0.00001 -0.00001 2.05564 A30 2.07350 0.00000 0.00000 0.00000 0.00001 2.07351 A31 2.13549 -0.00000 -0.00001 -0.00002 -0.00003 2.13546 A32 2.07306 0.00000 0.00001 0.00002 0.00003 2.07309 A33 2.06217 0.00000 0.00000 0.00000 0.00001 2.06218 A34 2.08780 -0.00000 0.00000 -0.00000 0.00000 2.08780 A35 2.13229 -0.00000 -0.00000 -0.00000 -0.00001 2.13228 A36 2.07505 0.00000 0.00000 0.00000 0.00000 2.07505 A37 2.06378 -0.00000 -0.00001 -0.00001 -0.00001 2.06377 A38 2.14333 0.00000 0.00000 0.00001 0.00001 2.14334 A39 2.07187 -0.00000 0.00000 -0.00000 -0.00000 2.07187 A40 2.04388 -0.00000 -0.00000 -0.00001 -0.00001 2.04387 A41 2.08347 0.00000 0.00000 0.00000 0.00000 2.08347 A42 2.15518 0.00000 0.00000 0.00001 0.00001 2.15519 A43 2.23720 0.00000 0.00000 0.00000 0.00001 2.23720 A44 2.03568 -0.00000 -0.00001 -0.00001 -0.00002 2.03566 A45 2.01031 -0.00000 0.00000 0.00001 0.00001 2.01032 A46 1.96165 -0.00000 -0.00000 -0.00000 -0.00001 1.96165 A47 2.19348 -0.00000 0.00000 -0.00001 -0.00001 2.19347 A48 2.12701 0.00000 0.00000 0.00001 0.00001 2.12703 A49 1.95358 0.00000 0.00000 0.00000 0.00001 1.95358 A50 2.09843 -0.00000 -0.00001 -0.00000 -0.00001 2.09842 A51 2.23116 -0.00000 0.00001 -0.00000 0.00001 2.23117 A52 1.99523 -0.00000 -0.00000 -0.00000 -0.00000 1.99522 A53 2.10053 -0.00000 -0.00001 0.00000 -0.00001 2.10052 A54 2.18740 0.00000 0.00001 -0.00000 0.00001 2.18741 A55 2.12201 -0.00000 0.00001 -0.00000 0.00001 2.12202 A56 2.08331 0.00000 -0.00001 -0.00000 -0.00001 2.08331 A57 2.07786 0.00000 -0.00000 0.00000 -0.00000 2.07786 A58 2.10637 -0.00000 0.00000 -0.00000 0.00000 2.10637 A59 2.10835 0.00000 0.00001 0.00000 0.00001 2.10836 A60 2.06846 0.00000 -0.00001 -0.00000 -0.00001 2.06845 A61 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A62 2.09813 -0.00000 -0.00000 -0.00000 -0.00000 2.09813 A63 2.09441 -0.00000 0.00000 0.00000 0.00000 2.09441 A64 2.09429 -0.00000 -0.00000 -0.00000 -0.00000 2.09429 A65 2.09392 -0.00000 -0.00000 -0.00000 -0.00000 2.09392 A66 2.09497 0.00000 0.00000 0.00000 0.00000 2.09498 A67 2.09015 -0.00000 -0.00000 -0.00000 -0.00000 2.09015 A68 2.09368 -0.00000 0.00000 -0.00000 0.00000 2.09368 A69 2.09935 0.00000 -0.00000 0.00000 0.00000 2.09935 A70 2.10705 -0.00000 0.00000 0.00000 0.00000 2.10706 A71 2.08038 -0.00000 -0.00000 -0.00000 -0.00000 2.08037 A72 2.09575 0.00000 -0.00000 0.00000 -0.00000 2.09575 A73 3.14194 0.00000 -0.00000 0.00000 -0.00000 3.14194 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00678 -0.00000 0.00000 -0.00001 -0.00001 -0.00679 D2 3.08624 -0.00000 0.00000 -0.00001 -0.00000 3.08624 D3 0.00165 0.00000 0.00001 0.00001 0.00002 0.00166 D4 3.13759 0.00000 0.00005 0.00000 0.00005 3.13764 D5 -2.91197 -0.00000 -0.00004 -0.00013 -0.00017 -2.91213 D6 -0.81103 -0.00000 -0.00003 -0.00014 -0.00017 -0.81120 D7 1.28467 -0.00000 -0.00006 -0.00013 -0.00020 1.28447 D8 0.00205 0.00000 0.00001 -0.00001 -0.00000 0.00205 D9 3.13619 0.00000 0.00000 -0.00000 0.00000 3.13619 D10 -0.00402 -0.00000 -0.00001 0.00002 0.00001 -0.00401 D11 3.13785 -0.00000 -0.00000 -0.00001 -0.00001 3.13784 D12 -0.00320 0.00000 -0.00000 0.00002 0.00002 -0.00319 D13 -3.12089 -0.00000 -0.00001 -0.00003 -0.00004 -3.12093 D14 0.00070 -0.00000 -0.00000 -0.00001 -0.00001 0.00069 D15 -3.13358 0.00000 0.00000 -0.00001 -0.00001 -3.13359 D16 0.00479 0.00000 0.00001 -0.00003 -0.00002 0.00477 D17 -3.13707 0.00000 0.00000 0.00000 0.00000 -3.13706 D18 3.11989 0.00000 0.00002 0.00003 0.00005 3.11994 D19 -0.02196 0.00000 0.00001 0.00006 0.00007 -0.02189 D20 1.78812 0.00000 -0.00001 0.00017 0.00016 1.78828 D21 -0.32796 0.00000 -0.00002 0.00019 0.00017 -0.32779 D22 -2.40300 0.00000 -0.00002 0.00020 0.00018 -2.40282 D23 -1.32433 0.00000 -0.00002 0.00011 0.00009 -1.32424 D24 2.84278 0.00000 -0.00002 0.00013 0.00011 2.84289 D25 0.76774 0.00000 -0.00002 0.00013 0.00011 0.76785 D26 0.01025 0.00000 -0.00001 0.00001 -0.00000 0.01025 D27 -3.08488 0.00000 -0.00002 0.00001 -0.00001 -3.08489 D28 -0.00916 -0.00000 0.00002 -0.00001 0.00001 -0.00915 D29 3.14067 -0.00000 0.00000 -0.00001 -0.00001 3.14066 D30 1.13017 0.00000 -0.00001 0.00005 0.00003 1.13020 D31 -0.98269 0.00000 -0.00001 0.00006 0.00004 -0.98264 D32 -3.04569 0.00000 0.00000 0.00005 0.00005 -3.04564 D33 -3.06069 -0.00000 -0.00001 0.00002 0.00001 -3.06068 D34 1.10964 -0.00000 -0.00001 0.00003 0.00002 1.10966 D35 -0.95336 -0.00000 0.00001 0.00003 0.00003 -0.95333 D36 -0.97352 -0.00000 -0.00001 0.00002 0.00001 -0.97351 D37 -3.08637 0.00000 -0.00001 0.00003 0.00002 -3.08635 D38 1.13381 -0.00000 0.00000 0.00003 0.00003 1.13384 D39 -0.03739 0.00000 0.00001 0.00001 0.00002 -0.03737 D40 -3.12848 0.00000 0.00002 0.00002 0.00003 -3.12844 D41 2.00105 0.00000 0.00001 -0.00000 0.00001 2.00106 D42 -1.09004 0.00000 0.00001 0.00001 0.00002 -1.09001 D43 -2.18437 -0.00000 0.00003 0.00000 0.00003 -2.18434 D44 1.00772 -0.00000 0.00003 0.00001 0.00004 1.00776 D45 0.12710 0.00000 -0.00003 0.00010 0.00007 0.12717 D46 -3.01603 0.00000 -0.00000 0.00008 0.00008 -3.01595 D47 -1.90402 0.00000 -0.00004 0.00010 0.00006 -1.90396 D48 1.23604 0.00000 -0.00001 0.00008 0.00006 1.23611 D49 2.27353 0.00000 -0.00004 0.00010 0.00005 2.27359 D50 -0.86959 0.00000 -0.00002 0.00008 0.00006 -0.86953 D51 -3.11223 0.00000 0.00001 0.00001 0.00002 -3.11221 D52 -0.02224 0.00000 0.00001 0.00004 0.00005 -0.02219 D53 -0.01905 0.00000 0.00001 0.00000 0.00001 -0.01904 D54 3.07094 0.00000 0.00001 0.00003 0.00004 3.07098 D55 0.04810 -0.00000 0.00001 -0.00006 -0.00005 0.04806 D56 -3.13252 0.00000 -0.00001 -0.00001 -0.00002 -3.13254 D57 -3.04414 -0.00000 0.00001 -0.00005 -0.00004 -3.04418 D58 0.05842 0.00000 -0.00001 0.00000 -0.00001 0.05842 D59 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D60 -0.04563 -0.00000 -0.00001 -0.00001 -0.00001 -0.04564 D61 0.05065 -0.00000 -0.00001 -0.00002 -0.00003 0.05062 D62 -3.13749 -0.00000 -0.00001 -0.00003 -0.00004 -3.13753 D63 -3.11542 0.00000 0.00000 -0.00000 0.00000 -3.11542 D64 0.07341 0.00000 0.00000 -0.00001 -0.00000 0.07341 D65 0.07337 0.00000 0.00001 0.00001 0.00001 0.07339 D66 -3.02098 0.00000 0.00001 0.00000 0.00001 -3.02097 D67 -0.03432 0.00000 -0.00001 -0.00000 -0.00001 -0.03434 D68 3.05776 -0.00000 -0.00001 0.00000 -0.00001 3.05775 D69 3.07045 0.00000 -0.00001 0.00005 0.00004 3.07049 D70 -0.03127 -0.00000 0.00001 -0.00000 0.00001 -0.03126 D71 0.06492 -0.00000 0.00006 -0.00003 0.00003 0.06495 D72 -3.12956 -0.00000 0.00006 -0.00003 0.00004 -3.12952 D73 -3.07516 -0.00000 0.00003 -0.00001 0.00002 -3.07513 D74 0.01355 -0.00000 0.00004 -0.00001 0.00003 0.01358 D75 0.00383 -0.00000 -0.00002 0.00000 -0.00002 0.00381 D76 3.13671 -0.00000 -0.00000 0.00001 0.00000 3.13672 D77 -3.13158 -0.00000 -0.00006 0.00000 -0.00006 -3.13164 D78 0.00130 0.00000 -0.00004 0.00001 -0.00003 0.00127 D79 -3.09177 -0.00000 -0.00052 -0.00000 -0.00052 -3.09229 D80 0.04995 -0.00000 -0.00050 -0.00001 -0.00051 0.04944 D81 0.05903 -0.00000 -0.00054 -0.00001 -0.00055 0.05848 D82 -3.08244 -0.00000 -0.00052 -0.00001 -0.00054 -3.08298 D83 -3.13941 -0.00000 -0.00000 -0.00000 -0.00000 -3.13942 D84 0.00641 -0.00000 -0.00004 -0.00000 -0.00004 0.00636 D85 0.00205 -0.00000 -0.00002 -0.00000 -0.00002 0.00204 D86 -3.13531 -0.00000 -0.00006 -0.00000 -0.00006 -3.13536 D87 3.13956 0.00000 0.00000 0.00000 0.00001 3.13957 D88 -0.00088 0.00000 -0.00000 0.00000 -0.00000 -0.00088 D89 -0.00191 0.00000 0.00002 0.00000 0.00002 -0.00190 D90 3.14083 0.00000 0.00001 0.00000 0.00001 3.14084 D91 -0.00067 -0.00000 0.00001 -0.00000 0.00001 -0.00067 D92 -3.14089 -0.00000 -0.00001 -0.00000 -0.00001 -3.14090 D93 3.13678 0.00000 0.00004 -0.00000 0.00004 3.13683 D94 -0.00343 0.00000 0.00003 -0.00000 0.00003 -0.00340 D95 -0.00088 0.00000 0.00000 0.00000 0.00001 -0.00087 D96 3.14108 0.00000 -0.00000 0.00000 0.00000 3.14108 D97 3.13934 0.00000 0.00002 0.00000 0.00002 3.13936 D98 -0.00189 0.00000 0.00001 0.00000 0.00001 -0.00187 D99 0.00102 -0.00000 -0.00001 -0.00000 -0.00001 0.00101 D100 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D101 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D102 0.00016 -0.00000 0.00001 -0.00000 0.00000 0.00016 D103 0.00039 -0.00000 -0.00000 -0.00000 -0.00001 0.00038 D104 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.14071 -0.00000 -0.00001 -0.00000 -0.00001 -3.14072 D106 -0.00028 -0.00000 -0.00000 0.00000 -0.00000 -0.00028 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001707 0.000006 NO RMS Displacement 0.000285 0.000004 NO Predicted change in Energy=-2.360671D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176587 5.334071 7.729601 2 9 0 -0.350599 7.449094 1.367816 3 9 0 2.902643 10.173500 4.808725 4 8 0 2.670901 5.922656 5.014222 5 1 0 1.722672 5.726766 4.969579 6 7 0 5.256577 6.049908 1.667441 7 7 0 4.959878 8.130231 2.527937 8 7 0 4.756920 7.180394 3.485470 9 7 0 1.853674 7.720835 8.754247 10 7 0 -0.051340 9.151764 15.999285 11 6 0 5.255517 7.399549 1.463972 12 6 0 4.935580 5.952536 2.948842 13 6 0 4.377272 7.547704 4.835625 14 6 0 2.858516 7.325553 5.114090 15 6 0 1.977425 8.111170 4.077901 16 6 0 1.169398 7.414521 3.169006 17 6 0 0.428388 8.137134 2.241210 18 6 0 0.421606 9.535309 2.220150 19 6 0 1.247755 10.223551 3.098821 20 6 0 2.010733 9.506389 3.984168 21 6 0 2.502777 7.840446 6.461973 22 6 0 2.169942 7.117822 7.592162 23 6 0 1.760184 5.492697 9.363381 24 6 0 1.630312 6.842827 9.744663 25 6 0 1.271549 7.317426 11.094970 26 6 0 1.089412 6.424475 12.164686 27 6 0 0.749309 6.891445 13.427711 28 6 0 0.585769 8.270461 13.641300 29 6 0 0.767423 9.172686 12.578496 30 6 0 1.107012 8.695536 11.320336 31 6 0 0.234324 8.756548 14.942496 32 1 0 5.484548 7.855074 0.510197 33 1 0 4.822601 5.043978 3.521139 34 1 0 1.137509 6.333006 3.132972 35 1 0 -0.268109 10.037466 1.542405 36 1 0 2.502314 8.917378 6.586293 37 1 0 1.621630 4.614096 9.977426 38 1 0 1.214755 5.357113 12.024121 39 1 0 0.611313 6.195899 14.247533 40 1 0 0.641566 10.236682 12.744051 41 1 0 1.247530 9.385974 10.497610 42 1 0 4.629147 8.596232 4.972798 43 1 0 4.942080 6.938093 5.544168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164656 0.000000 3 F 5.699013 5.463134 0.000000 4 O 2.822067 4.975516 4.262113 0.000000 5 H 2.824530 4.498617 4.603439 0.969281 0.000000 6 N 6.837291 5.786875 5.693214 4.231177 4.847373 7 N 6.528593 5.478229 3.689059 4.036633 4.713572 8 N 5.299026 5.535649 3.761386 2.875841 3.677265 9 N 2.617406 7.713107 4.762672 4.229550 4.279858 10 N 9.376893 14.733245 11.618890 11.768999 11.684697 11 C 7.280393 5.607160 4.941477 4.633112 5.250570 12 C 5.554296 5.716906 5.040687 3.065201 3.802253 13 C 4.256558 5.864144 3.011653 2.363128 3.221903 14 C 3.357369 4.934395 2.864612 1.418905 1.966506 15 C 4.592043 3.633539 2.375571 2.479354 2.558392 16 C 5.112899 2.357089 3.647572 2.808024 2.529168 17 C 6.405919 1.357585 4.106197 4.197901 3.863811 18 C 7.147336 2.382240 3.641916 5.090916 4.874129 19 C 6.798078 3.639880 2.380111 4.918516 4.893501 20 C 5.609279 4.080888 1.385798 3.786816 3.916575 21 C 2.827579 5.851952 2.887258 2.408769 2.702489 22 C 1.789050 6.723492 4.197803 2.885335 3.002171 23 C 1.693456 8.497762 6.630236 4.464242 4.400193 24 C 2.575896 8.629202 6.088982 4.930174 4.904646 25 C 4.009800 9.862363 7.094681 6.393673 6.344614 26 C 4.694775 10.940561 8.452997 7.340440 7.256541 27 C 6.077087 12.122781 9.470779 8.684346 8.593248 28 C 6.789792 12.336524 9.327585 9.180764 9.108330 29 C 6.342909 11.397372 8.119737 8.450098 8.407288 30 C 5.033569 10.135625 6.914459 7.064112 7.037382 31 C 8.216544 13.650037 10.574545 10.608415 10.528715 32 H 8.331738 5.911792 5.524371 5.651291 6.210274 33 H 4.979628 6.097818 5.626377 2.762460 3.489089 34 H 4.817318 2.564350 4.546784 2.461459 2.020660 35 H 8.147384 2.595564 4.554232 6.133755 5.855840 36 H 3.775360 6.125967 2.213110 3.386470 3.660820 37 H 2.424677 9.276437 7.698275 5.238959 5.130963 38 H 4.400972 10.971944 8.837901 7.181844 7.082457 39 H 6.758422 12.976242 10.495837 9.464174 9.356048 40 H 7.178900 11.754734 8.251416 9.081810 9.052654 41 H 4.994291 9.468825 5.976873 6.639887 6.646404 42 H 4.925111 6.253774 2.344250 3.314280 4.084292 43 H 3.872591 6.761323 3.894617 2.543660 3.487414 6 7 8 9 10 6 N 0.000000 7 N 2.270733 0.000000 8 N 2.198383 1.363910 0.000000 9 N 8.037074 6.970153 6.039944 0.000000 10 N 15.594783 14.409478 13.549953 7.626744 0.000000 11 C 1.364893 1.324130 2.093581 8.051327 15.572679 12 C 1.324579 2.218131 1.351859 6.806449 14.332428 13 C 3.613027 2.450345 1.449817 4.664130 12.116638 14 C 4.388321 3.428034 2.505476 3.796932 11.414455 15 C 4.562012 3.361216 2.990469 4.694239 12.137468 16 C 4.563102 3.910364 3.609055 5.635333 13.004779 17 C 5.291231 4.540557 4.604315 6.680149 13.803776 18 C 5.985854 4.760765 5.093290 6.930913 13.792583 19 C 5.961443 4.299738 4.660959 6.214062 13.009933 20 C 5.277309 3.565372 3.633248 5.095736 12.195940 21 C 5.811797 4.647360 3.791622 2.385406 9.960090 22 C 6.765359 5.869846 4.853997 1.346882 8.930326 23 C 8.471290 7.994869 6.810183 2.311793 7.791380 24 C 8.889322 8.051370 7.004793 1.342280 6.876004 25 C 10.313358 9.362610 8.370847 2.445525 5.400661 26 C 11.300342 10.524116 9.452556 3.727699 4.841856 27 C 12.622504 11.750257 10.723460 4.873272 3.516117 28 C 13.043029 11.944008 11.033024 5.078677 2.596670 29 C 12.204728 10.939704 10.127608 4.232339 3.517472 30 C 10.834972 9.616153 8.775112 2.844707 4.841745 31 C 14.449084 13.298286 12.417793 6.479925 1.163874 32 H 2.156341 2.102919 3.136381 9.009197 16.499677 33 H 2.153237 3.245035 2.137724 6.585249 14.011900 34 H 4.381169 4.266918 3.733960 5.834183 13.225006 35 H 6.814573 5.651607 6.098301 7.866347 14.485608 36 H 6.324828 4.809310 4.208974 2.559780 9.756050 37 H 9.183151 8.888306 7.652544 3.346915 7.723473 38 H 11.138991 10.577979 9.422306 4.085031 5.639530 39 H 13.411134 12.649133 11.574855 5.834816 3.499269 40 H 12.709001 11.289550 10.582928 4.870034 3.500530 41 H 10.255422 8.881109 8.145582 2.485843 5.657769 42 H 4.219339 2.510753 2.057442 4.771680 11.991622 43 H 3.989586 3.243325 2.081161 4.522780 11.795934 11 12 13 14 15 11 C 0.000000 12 C 2.097867 0.000000 13 C 3.487307 2.533026 0.000000 14 C 4.367431 3.299646 1.559972 0.000000 15 C 4.252636 3.832121 2.578934 1.570733 0.000000 16 C 4.427611 4.045986 3.617431 2.577671 1.401541 17 C 4.944624 5.058457 4.761522 3.849367 2.402837 18 C 5.338537 5.808891 5.141845 4.381375 2.810691 19 C 5.168160 5.644830 4.468838 3.879981 2.439912 20 C 4.617227 4.717679 3.187778 2.598366 1.398761 21 C 5.722935 4.671704 2.498887 1.486087 2.456234 22 C 6.866940 5.528749 3.557471 2.580335 3.657025 23 C 8.846135 7.172232 5.618966 4.756277 5.902533 24 C 9.056594 7.609244 5.669329 4.814947 5.817334 25 C 10.422805 9.035897 6.991276 6.187847 7.097009 26 C 11.524430 9.997375 8.110906 7.324791 8.308405 27 C 12.794340 11.323122 9.349691 8.587985 9.508677 28 C 13.071050 11.773796 9.614457 8.875333 9.665437 29 C 12.116916 10.976025 8.696184 7.968810 8.651649 30 C 10.772074 9.605409 7.352794 6.592579 7.317920 31 C 14.447299 13.183779 10.989730 10.272862 11.022447 32 H 1.081501 3.141338 4.475474 5.326563 5.009392 33 H 3.157225 1.079707 2.862663 3.405981 4.220507 34 H 4.569581 3.821518 3.856239 2.805681 2.181792 35 H 6.121700 6.763364 6.214803 5.466918 3.896381 36 H 6.010166 5.286030 2.907973 2.197309 2.686542 37 H 9.666581 7.885092 6.529758 5.703851 6.867351 38 H 11.489824 9.826482 8.153201 7.370565 8.444460 39 H 13.654187 12.100368 10.227112 9.473426 10.438196 40 H 12.513116 11.521223 9.150372 8.462024 9.022443 41 H 10.080499 9.076018 6.725518 5.985223 6.585631 42 H 3.759820 3.343565 1.087046 2.183970 2.840379 43 H 4.118153 2.776163 1.092093 2.162482 3.509305 16 17 18 19 20 16 C 0.000000 17 C 1.389989 0.000000 18 C 2.440750 1.398350 0.000000 19 C 2.810999 2.399999 1.388619 0.000000 20 C 2.397549 2.723338 2.374430 1.371238 0.000000 21 C 3.578120 4.712319 5.019651 4.308719 3.026052 22 C 4.544605 5.718802 6.144871 5.539503 4.329922 23 C 6.512505 7.713109 8.316265 7.866910 6.716281 24 C 6.616536 7.708545 8.082619 7.466115 6.357876 25 C 7.927217 8.931511 9.187156 8.507910 7.476728 26 C 9.050351 10.091854 10.441123 9.830969 8.790216 27 C 10.280618 11.260219 11.519845 10.864499 9.879758 28 C 10.523412 11.401955 11.492147 10.742283 9.839626 29 C 9.580774 10.394556 10.370459 9.549831 8.690204 30 C 8.251610 9.121560 9.164517 8.363488 7.435963 31 C 11.886567 12.717861 12.747534 11.977136 11.126673 32 H 5.087620 5.351703 5.601831 5.501007 5.182925 33 H 4.369138 5.524033 6.421323 6.307603 5.294725 34 H 1.082585 2.133769 3.405951 3.892257 3.399619 35 H 3.404716 2.141190 1.089590 2.180575 3.381918 36 H 3.963974 4.877468 4.875899 3.929690 2.712866 37 H 7.375736 8.583977 9.264649 8.883748 7.746294 38 H 9.091098 10.200600 10.686639 10.165839 9.082451 39 H 11.159312 12.163619 12.483813 11.871007 10.874483 40 H 9.996234 10.712760 10.549541 9.664269 8.896264 41 H 7.589543 8.390395 8.319904 7.446047 6.559109 42 H 4.076760 5.031771 5.114913 4.194492 2.943105 43 H 4.483471 5.720196 6.182986 5.515614 4.197921 21 22 23 24 25 21 C 0.000000 22 C 1.382134 0.000000 23 C 3.805462 2.438473 0.000000 24 C 3.540127 2.236087 1.408933 0.000000 25 C 4.822254 3.621686 2.562576 1.475562 0.000000 26 C 6.043468 4.749342 3.027450 2.514776 1.405285 27 C 7.245465 6.010247 4.415556 3.787264 2.428142 28 C 7.443290 6.358478 5.234101 4.279367 2.803991 29 C 6.496012 5.572527 4.986467 3.768744 2.428371 30 C 5.126697 4.185484 3.809788 2.487794 1.406077 31 C 8.826347 7.775568 6.641347 5.712143 4.236788 32 H 6.656937 7.853941 9.890935 10.057592 11.405080 33 H 4.674433 5.283054 6.611471 7.222106 8.668417 34 H 3.901100 4.643946 6.317582 6.649604 8.023743 35 H 6.058618 7.146186 9.270198 9.004819 10.050904 36 H 1.084083 2.088216 4.471176 3.878073 4.939919 37 H 4.852233 3.501253 1.080827 2.240869 2.946090 38 H 6.226029 4.863614 2.719451 2.752446 2.170109 39 H 8.179065 6.897334 5.066491 4.661835 3.410628 40 H 6.976429 6.213307 5.931747 4.635968 3.411511 41 H 4.500074 3.799603 4.087407 2.679748 2.153209 42 H 2.703757 3.885159 6.094268 5.902385 7.098577 43 H 2.758044 3.451280 5.176874 5.349864 6.665440 26 27 28 29 30 26 C 0.000000 27 C 1.388871 0.000000 28 C 2.416963 1.405010 0.000000 29 C 2.797781 2.434247 1.405902 0.000000 30 C 2.423005 2.797093 2.416456 1.387790 0.000000 31 C 3.726388 2.457315 1.432797 2.458834 3.726306 32 H 12.537582 13.791782 14.021286 13.024255 11.693088 33 H 9.515954 10.869453 11.435847 10.748322 9.379069 34 H 9.032305 10.317180 10.699678 9.870090 8.521467 35 H 11.301744 12.336656 12.257025 11.118250 9.964922 36 H 6.271310 7.347274 7.339262 6.243519 4.940369 37 H 2.888742 4.225130 5.278824 5.317516 4.327400 38 H 1.083850 2.130933 3.390942 3.881499 3.413502 39 H 2.149204 1.083944 2.161476 3.416331 3.881029 40 H 3.881900 3.416081 2.161988 1.084129 2.149125 41 H 3.402149 3.880256 3.400747 2.146178 1.083202 42 H 8.304788 9.457537 9.570682 8.549378 7.259926 43 H 7.677116 8.929264 9.290651 8.479560 7.152654 31 32 33 34 35 31 C 0.000000 32 H 15.384043 0.000000 33 H 12.856238 4.172075 0.000000 34 H 12.089424 5.300226 3.923286 0.000000 35 H 13.470547 6.238698 7.400381 4.269506 0.000000 36 H 8.660011 6.851361 5.457300 4.524057 5.862649 37 H 6.613354 10.726346 7.219048 7.073583 10.204589 38 H 4.586318 12.531616 9.242040 8.944880 11.574583 39 H 2.679929 14.670231 11.580906 11.127854 13.302304 40 H 2.681380 13.371378 11.380129 10.385446 11.240289 41 H 4.602149 10.956478 8.961318 7.973118 9.105894 42 H 10.896562 4.603893 3.842297 4.549581 6.150437 43 H 10.667629 5.145483 2.773913 4.544751 7.264041 36 37 38 39 40 36 H 0.000000 37 H 5.549200 0.000000 38 H 6.625954 2.215080 0.000000 39 H 8.347271 4.664402 2.451788 0.000000 40 H 6.566654 6.342571 4.965585 4.311530 0.000000 41 H 4.134304 4.814702 4.308483 4.964198 2.477377 42 H 2.688851 7.067451 8.477684 10.388710 8.887309 43 H 3.309992 6.006674 7.640827 9.749613 9.011850 41 42 43 41 H 0.000000 42 H 6.525533 0.000000 43 H 6.646684 1.781521 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): 0.3099537 0.0578107 0.0546219 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7272756858 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41437.chk" B after Tr= 0.000472 -0.000247 0.000129 Rot= 1.000000 0.000004 -0.000001 -0.000017 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1657. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3431 2717. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1657. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1720 222. Error on total polarization charges = 0.01040 SCF Done: E(RB3LYP) = -1754.75204974 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002682 -0.000001539 0.000000350 2 9 0.000000200 0.000003360 0.000000910 3 9 0.000001970 -0.000000384 0.000001293 4 8 0.000002607 -0.000004150 -0.000001583 5 1 -0.000005289 0.000000509 0.000000278 6 7 0.000001132 -0.000001730 -0.000002407 7 7 0.000001477 0.000000002 -0.000000923 8 7 0.000000570 -0.000002540 -0.000001449 9 7 0.000000295 -0.000001353 -0.000001140 10 7 0.000002156 -0.000001554 -0.000001924 11 6 -0.000002496 0.000001242 0.000002288 12 6 -0.000003805 0.000000190 -0.000001153 13 6 -0.000002084 -0.000000442 0.000003086 14 6 -0.000005673 0.000007754 -0.000001641 15 6 0.000006336 -0.000005632 0.000004741 16 6 -0.000000233 0.000001670 -0.000000596 17 6 -0.000001575 0.000005509 -0.000000750 18 6 0.000000425 -0.000003647 -0.000000443 19 6 0.000000461 0.000002785 0.000000801 20 6 0.000000185 0.000002156 -0.000000840 21 6 0.000001998 -0.000003306 -0.000001458 22 6 0.000001836 0.000003332 0.000001902 23 6 0.000001605 -0.000002196 -0.000003978 24 6 -0.000002392 0.000002368 0.000004722 25 6 0.000001018 0.000000611 -0.000001679 26 6 -0.000000087 0.000000254 -0.000000732 27 6 0.000000231 0.000002225 -0.000000808 28 6 0.000001417 -0.000002370 -0.000001830 29 6 0.000001355 -0.000001617 0.000001165 30 6 0.000001364 -0.000001266 -0.000000203 31 6 0.000000600 0.000001387 0.000004963 32 1 -0.000000235 -0.000001049 -0.000000981 33 1 -0.000002374 -0.000001135 -0.000000365 34 1 -0.000001863 0.000000467 -0.000000941 35 1 -0.000000214 0.000002875 0.000000132 36 1 -0.000000516 0.000000783 0.000000631 37 1 -0.000001419 -0.000001104 0.000000141 38 1 -0.000000595 -0.000001722 -0.000000677 39 1 -0.000000069 -0.000001203 0.000000599 40 1 0.000001769 0.000000262 0.000001040 41 1 0.000001320 0.000000132 0.000000125 42 1 -0.000000211 0.000000919 -0.000001196 43 1 0.000001490 -0.000000852 0.000000530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007754 RMS 0.000002172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004965 RMS 0.000001037 Search for a local minimum. Step number 20 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -3.35D-09 DEPred=-2.36D-09 R= 1.42D+00 Trust test= 1.42D+00 RLast= 1.20D-03 DXMaxT set to 1.34D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00040 0.00289 0.00440 0.00879 0.01098 Eigenvalues --- 0.01186 0.01483 0.01493 0.01620 0.01733 Eigenvalues --- 0.01750 0.01766 0.01948 0.02016 0.02018 Eigenvalues --- 0.02049 0.02083 0.02088 0.02104 0.02127 Eigenvalues --- 0.02129 0.02159 0.02162 0.02165 0.02232 Eigenvalues --- 0.02246 0.02329 0.02356 0.02414 0.02447 Eigenvalues --- 0.02491 0.03708 0.03909 0.04747 0.04967 Eigenvalues --- 0.05500 0.06477 0.06819 0.07074 0.07655 Eigenvalues --- 0.08015 0.08263 0.09444 0.12077 0.12915 Eigenvalues --- 0.15657 0.15776 0.15974 0.15989 0.16000 Eigenvalues --- 0.16005 0.16008 0.16015 0.16112 0.16196 Eigenvalues --- 0.16554 0.18190 0.20509 0.21022 0.22046 Eigenvalues --- 0.22506 0.23019 0.23331 0.23691 0.23873 Eigenvalues --- 0.23925 0.24091 0.24252 0.24848 0.24962 Eigenvalues --- 0.25036 0.25210 0.25338 0.25781 0.26140 Eigenvalues --- 0.26556 0.28059 0.31336 0.33016 0.33672 Eigenvalues --- 0.34418 0.34678 0.35019 0.35162 0.35295 Eigenvalues --- 0.35384 0.35401 0.35525 0.35582 0.35767 Eigenvalues --- 0.35922 0.35988 0.36320 0.37378 0.38727 Eigenvalues --- 0.39014 0.39674 0.40852 0.41342 0.41918 Eigenvalues --- 0.42437 0.43836 0.44736 0.44821 0.45445 Eigenvalues --- 0.45967 0.46056 0.46146 0.46695 0.48040 Eigenvalues --- 0.48651 0.50042 0.50540 0.50822 0.51799 Eigenvalues --- 0.52532 0.53338 0.54381 0.54824 0.58747 Eigenvalues --- 0.59507 0.64609 1.26622 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-8.16939851D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.63833 -0.63833 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017035 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 3.38082 0.00000 0.00001 0.00000 0.00002 3.38083 R2 3.20017 -0.00000 -0.00000 -0.00000 -0.00001 3.20016 R3 2.56546 -0.00000 -0.00000 -0.00000 -0.00001 2.56546 R4 2.61878 0.00000 0.00002 0.00000 0.00003 2.61880 R5 1.83168 0.00000 -0.00000 0.00000 0.00000 1.83168 R6 2.68134 0.00000 0.00001 0.00001 0.00001 2.68136 R7 2.57927 0.00000 0.00000 0.00000 0.00000 2.57928 R8 2.50309 0.00000 -0.00000 0.00000 -0.00000 2.50309 R9 2.57742 0.00000 0.00000 0.00000 0.00000 2.57742 R10 2.50224 -0.00000 -0.00000 -0.00000 -0.00000 2.50224 R11 2.55464 0.00000 0.00000 -0.00000 0.00000 2.55465 R12 2.73976 0.00000 0.00000 0.00001 0.00001 2.73976 R13 2.54524 -0.00000 -0.00001 -0.00000 -0.00001 2.54523 R14 2.53654 0.00000 0.00000 -0.00000 0.00000 2.53654 R15 2.19940 -0.00000 0.00000 -0.00000 -0.00000 2.19940 R16 2.04374 0.00000 -0.00000 0.00000 0.00000 2.04374 R17 2.04035 0.00000 -0.00000 0.00000 0.00000 2.04035 R18 2.94792 -0.00000 -0.00001 0.00000 -0.00001 2.94791 R19 2.05422 0.00000 -0.00000 0.00000 0.00000 2.05422 R20 2.06376 0.00000 -0.00000 0.00000 0.00000 2.06376 R21 2.96826 -0.00000 -0.00000 -0.00002 -0.00002 2.96824 R22 2.80830 -0.00000 0.00000 0.00000 0.00000 2.80830 R23 2.64853 0.00000 -0.00000 0.00000 0.00000 2.64853 R24 2.64327 0.00000 0.00000 0.00000 0.00001 2.64328 R25 2.62670 0.00000 -0.00000 0.00000 0.00000 2.62670 R26 2.04579 0.00000 -0.00000 0.00000 0.00000 2.04579 R27 2.64250 -0.00000 0.00001 -0.00001 -0.00000 2.64250 R28 2.62411 0.00000 -0.00000 0.00000 0.00000 2.62411 R29 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R30 2.59127 0.00000 -0.00001 0.00000 -0.00001 2.59126 R31 2.61185 -0.00000 -0.00000 -0.00000 -0.00000 2.61185 R32 2.04862 0.00000 -0.00000 0.00000 0.00000 2.04862 R33 2.66250 0.00000 -0.00000 0.00001 0.00000 2.66250 R34 2.04247 0.00000 0.00000 0.00000 0.00000 2.04247 R35 2.78841 -0.00000 0.00000 -0.00000 -0.00000 2.78841 R36 2.65560 -0.00000 -0.00000 0.00000 -0.00000 2.65560 R37 2.65710 -0.00000 0.00000 -0.00000 0.00000 2.65710 R38 2.62459 0.00000 0.00000 0.00000 0.00000 2.62459 R39 2.04818 0.00000 -0.00000 0.00000 -0.00000 2.04818 R40 2.65508 -0.00000 -0.00000 -0.00000 -0.00000 2.65508 R41 2.04836 0.00000 -0.00000 0.00000 0.00000 2.04836 R42 2.65677 -0.00000 0.00000 -0.00000 0.00000 2.65677 R43 2.70759 0.00000 -0.00000 0.00000 0.00000 2.70759 R44 2.62254 0.00000 -0.00000 0.00000 -0.00000 2.62254 R45 2.04871 0.00000 -0.00000 0.00000 -0.00000 2.04871 R46 2.04695 0.00000 -0.00000 0.00000 0.00000 2.04695 A1 1.55060 -0.00000 -0.00000 0.00000 -0.00000 1.55060 A2 1.90966 -0.00000 0.00000 -0.00001 -0.00001 1.90965 A3 1.78924 -0.00000 0.00000 0.00000 0.00000 1.78925 A4 1.78549 -0.00000 0.00000 0.00000 0.00000 1.78549 A5 1.91153 0.00000 -0.00000 -0.00000 -0.00000 1.91153 A6 2.11335 -0.00000 -0.00001 -0.00000 -0.00001 2.11334 A7 2.25801 0.00000 0.00001 0.00001 0.00002 2.25803 A8 1.96367 0.00000 0.00000 0.00000 0.00001 1.96368 A9 2.01091 0.00000 -0.00000 -0.00000 -0.00000 2.01091 A10 2.15052 -0.00000 0.00000 -0.00000 -0.00000 2.15052 A11 2.12173 0.00000 -0.00000 0.00001 0.00001 2.12173 A12 1.92759 0.00000 0.00000 0.00000 0.00000 1.92760 A13 2.21428 0.00000 0.00001 0.00000 0.00001 2.21429 A14 2.14131 -0.00000 -0.00001 -0.00000 -0.00001 2.14130 A15 1.96611 -0.00000 -0.00000 0.00000 0.00000 1.96611 A16 1.87676 -0.00000 -0.00001 -0.00001 -0.00002 1.87674 A17 1.90429 0.00000 0.00001 0.00001 0.00002 1.90431 A18 1.91816 0.00000 -0.00000 -0.00000 -0.00000 1.91816 A19 1.88411 0.00000 0.00000 0.00001 0.00001 1.88412 A20 1.91423 -0.00000 -0.00000 -0.00000 -0.00000 1.91422 A21 1.83068 0.00000 -0.00000 -0.00000 -0.00000 1.83068 A22 1.95402 -0.00000 -0.00000 0.00000 -0.00000 1.95402 A23 1.95493 -0.00000 0.00001 -0.00001 0.00000 1.95493 A24 1.93600 -0.00000 0.00000 -0.00000 -0.00000 1.93599 A25 1.92370 -0.00000 0.00002 -0.00002 -0.00000 1.92370 A26 1.86582 0.00000 -0.00001 0.00003 0.00001 1.86583 A27 2.09739 0.00000 0.00000 0.00001 0.00001 2.09740 A28 2.12909 -0.00000 0.00000 0.00000 0.00000 2.12909 A29 2.05564 -0.00000 -0.00000 -0.00001 -0.00001 2.05563 A30 2.07351 0.00000 0.00000 0.00000 0.00001 2.07352 A31 2.13546 0.00000 -0.00002 0.00000 -0.00002 2.13545 A32 2.07309 -0.00000 0.00002 -0.00000 0.00001 2.07310 A33 2.06218 -0.00000 0.00000 -0.00000 0.00000 2.06218 A34 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A35 2.13228 0.00000 -0.00001 0.00000 -0.00000 2.13228 A36 2.07505 0.00000 0.00000 0.00000 0.00000 2.07505 A37 2.06377 0.00000 -0.00001 -0.00000 -0.00001 2.06376 A38 2.14334 -0.00000 0.00001 -0.00000 0.00001 2.14335 A39 2.07187 -0.00000 -0.00000 -0.00000 -0.00001 2.07186 A40 2.04387 -0.00000 -0.00001 -0.00001 -0.00001 2.04386 A41 2.08347 0.00000 0.00000 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2.06845 0.00000 -0.00001 0.00000 -0.00000 2.06845 A61 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A62 2.09813 -0.00000 -0.00000 -0.00000 -0.00000 2.09813 A63 2.09441 -0.00000 0.00000 -0.00000 0.00000 2.09441 A64 2.09429 -0.00000 -0.00000 0.00000 -0.00000 2.09429 A65 2.09392 0.00000 -0.00000 0.00000 -0.00000 2.09392 A66 2.09498 -0.00000 0.00000 -0.00000 0.00000 2.09498 A67 2.09015 0.00000 -0.00000 0.00000 -0.00000 2.09015 A68 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A69 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A70 2.10706 -0.00000 0.00000 -0.00000 0.00000 2.10706 A71 2.08037 0.00000 -0.00000 0.00000 -0.00000 2.08037 A72 2.09575 0.00000 -0.00000 0.00000 -0.00000 2.09575 A73 3.14194 -0.00000 -0.00000 -0.00000 -0.00000 3.14194 A74 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D1 -0.00679 -0.00000 -0.00001 -0.00001 -0.00001 -0.00680 D2 3.08624 -0.00000 -0.00000 -0.00000 -0.00001 3.08623 D3 0.00166 0.00000 0.00001 0.00001 0.00002 0.00168 D4 3.13764 0.00000 0.00003 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2.00106 0.00000 0.00001 -0.00003 -0.00002 2.00104 D42 -1.09001 0.00000 0.00001 -0.00003 -0.00002 -1.09003 D43 -2.18434 -0.00000 0.00002 -0.00004 -0.00002 -2.18436 D44 1.00776 -0.00000 0.00003 -0.00004 -0.00001 1.00775 D45 0.12717 0.00000 0.00004 0.00006 0.00010 0.12727 D46 -3.01595 0.00000 0.00005 0.00003 0.00008 -3.01587 D47 -1.90396 0.00000 0.00004 0.00007 0.00011 -1.90385 D48 1.23611 0.00000 0.00004 0.00005 0.00009 1.23619 D49 2.27359 0.00000 0.00003 0.00007 0.00011 2.27369 D50 -0.86953 0.00000 0.00004 0.00005 0.00008 -0.86945 D51 -3.11221 -0.00000 0.00001 -0.00000 0.00001 -3.11220 D52 -0.02219 -0.00000 0.00003 0.00001 0.00004 -0.02215 D53 -0.01904 -0.00000 0.00001 -0.00000 0.00000 -0.01904 D54 3.07098 -0.00000 0.00003 0.00001 0.00003 3.07101 D55 0.04806 0.00000 -0.00003 0.00002 -0.00001 0.04805 D56 -3.13254 0.00000 -0.00001 -0.00001 -0.00002 -3.13255 D57 -3.04418 -0.00000 -0.00002 0.00002 0.00000 -3.04418 D58 0.05842 0.00000 -0.00000 -0.00001 -0.00001 0.05841 D59 -3.14068 0.00000 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0.00000 -0.00000 0.00000 -0.00087 D96 3.14108 0.00000 0.00000 0.00000 0.00000 3.14108 D97 3.13936 0.00000 0.00001 -0.00000 0.00001 3.13937 D98 -0.00187 0.00000 0.00001 -0.00000 0.00001 -0.00186 D99 0.00101 -0.00000 -0.00000 0.00000 -0.00000 0.00101 D100 -3.14107 -0.00000 -0.00000 0.00000 -0.00000 -3.14107 D101 -3.14094 -0.00000 -0.00000 -0.00000 -0.00000 -3.14094 D102 0.00016 -0.00000 0.00000 -0.00000 0.00000 0.00016 D103 0.00038 -0.00000 -0.00000 0.00000 -0.00000 0.00038 D104 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.14072 -0.00000 -0.00001 0.00000 -0.00001 -3.14072 D106 -0.00028 0.00000 -0.00000 0.00000 -0.00000 -0.00028 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000774 0.000006 NO RMS Displacement 0.000170 0.000004 NO Predicted change in Energy=-1.493338D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176725 5.334059 7.729656 2 9 0 -0.350520 7.448995 1.367663 3 9 0 2.902500 10.173482 4.808725 4 8 0 2.670852 5.922637 5.014216 5 1 0 1.722622 5.726720 4.969669 6 7 0 5.256556 6.050025 1.667434 7 7 0 4.960075 8.130323 2.528061 8 7 0 4.756870 7.180443 3.485500 9 7 0 1.853601 7.720818 8.754249 10 7 0 -0.051283 9.151786 15.999311 11 6 0 5.255715 7.399684 1.464069 12 6 0 4.935408 5.952601 2.948793 13 6 0 4.377184 7.547726 4.835655 14 6 0 2.858430 7.325546 5.114082 15 6 0 1.977363 8.111125 4.077860 16 6 0 1.169393 7.414460 3.168924 17 6 0 0.428413 8.137052 2.241088 18 6 0 0.421604 9.535226 2.220021 19 6 0 1.247695 10.223492 3.098730 20 6 0 2.010633 9.506347 3.984117 21 6 0 2.502646 7.840439 6.461955 22 6 0 2.169906 7.117817 7.592173 23 6 0 1.760358 5.492688 9.363441 24 6 0 1.630347 6.842814 9.744695 25 6 0 1.271580 7.317417 11.094998 26 6 0 1.089234 6.424458 12.164670 27 6 0 0.749136 6.891437 13.427694 28 6 0 0.585810 8.270471 13.641326 29 6 0 0.767667 9.172706 12.578564 30 6 0 1.107249 8.695546 11.320405 31 6 0 0.234375 8.756566 14.942522 32 1 0 5.484913 7.855247 0.510351 33 1 0 4.822220 5.044020 3.521013 34 1 0 1.137518 6.332944 3.132920 35 1 0 -0.268094 10.037357 1.542237 36 1 0 2.502081 8.917374 6.586238 37 1 0 1.621931 4.614085 9.977514 38 1 0 1.214387 5.357078 12.024073 39 1 0 0.610975 6.195883 14.247480 40 1 0 0.641975 10.236715 12.744152 41 1 0 1.247924 9.385991 10.497712 42 1 0 4.629031 8.596262 4.972824 43 1 0 4.941995 6.938137 5.544217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164836 0.000000 3 F 5.699000 5.463138 0.000000 4 O 2.822091 4.975521 4.262109 0.000000 5 H 2.824521 4.498732 4.603445 0.969282 0.000000 6 N 6.837288 5.786733 5.693170 4.231199 4.847471 7 N 6.528608 5.478426 3.689111 4.036755 4.713794 8 N 5.298975 5.535593 3.761369 2.875851 3.677326 9 N 2.617406 7.713216 4.762658 4.229563 4.279793 10 N 9.376900 14.733437 11.618860 11.769016 11.684640 11 C 7.280424 5.607281 4.941488 4.633221 5.250790 12 C 5.554240 5.716660 5.040625 3.065140 3.802230 13 C 4.256475 5.864120 3.011646 2.363126 3.221912 14 C 3.357375 4.934395 2.864598 1.418913 1.966509 15 C 4.592108 3.633541 2.375576 2.479349 2.558437 16 C 5.113028 2.357090 3.647575 2.808027 2.529271 17 C 6.406071 1.357583 4.106205 4.197905 3.863914 18 C 7.147470 2.382236 3.641923 5.090917 4.874210 19 C 6.798170 3.639879 2.380118 4.918518 4.893559 20 C 5.609334 4.080879 1.385812 3.786815 3.916611 21 C 2.827583 5.851974 2.887238 2.408777 2.702436 22 C 1.789061 6.723597 4.197781 2.885354 3.002123 23 C 1.693452 8.497965 6.630216 4.464260 4.400163 24 C 2.575898 8.629366 6.088967 4.930194 4.904595 25 C 4.009803 9.862534 7.094663 6.393691 6.344558 26 C 4.694779 10.940655 8.452990 7.340459 7.256449 27 C 6.077094 12.122890 9.470767 8.684364 8.593162 28 C 6.789798 12.336707 9.327558 9.180781 9.108273 29 C 6.342914 11.397624 8.119696 8.450113 8.407261 30 C 5.033572 10.135880 6.914419 7.064128 7.037362 31 C 8.216551 13.650225 10.574516 10.608433 10.528658 32 H 8.331798 5.912047 5.524408 5.651435 6.210553 33 H 4.979503 6.097382 5.626270 2.762247 3.488867 34 H 4.817437 2.564364 4.546781 2.461450 2.020767 35 H 8.147533 2.595552 4.554244 6.133755 5.855922 36 H 3.775368 6.125928 2.213074 3.386472 3.660755 37 H 2.424670 9.276681 7.698255 5.238976 5.130946 38 H 4.400982 10.971970 8.837914 7.181869 7.082341 39 H 6.758428 12.976304 10.495832 9.464192 9.355943 40 H 7.178904 11.755039 8.251362 9.081824 9.052649 41 H 4.994292 9.469149 5.976817 6.639901 6.646417 42 H 4.925027 6.253746 2.344240 3.314280 4.084298 43 H 3.872458 6.761309 3.894604 2.543665 3.487406 6 7 8 9 10 6 N 0.000000 7 N 2.270731 0.000000 8 N 2.198385 1.363912 0.000000 9 N 8.037077 6.970172 6.039925 0.000000 10 N 15.594768 14.409430 13.549907 7.626741 0.000000 11 C 1.364895 1.324128 2.093585 8.051350 15.572648 12 C 1.324579 2.218130 1.351860 6.806427 14.332407 13 C 3.613036 2.450342 1.449820 4.664097 12.116581 14 C 4.388319 3.428131 2.505476 3.796938 11.414456 15 C 4.561951 3.361371 2.990439 4.694281 12.137520 16 C 4.563009 3.910554 3.609013 5.635410 13.004891 17 C 5.291099 4.540744 4.604260 6.680246 13.803931 18 C 5.985711 4.760919 5.093228 6.931005 13.792733 19 C 5.961326 4.299859 4.660907 6.214128 13.010030 20 C 5.277234 3.565494 3.633218 5.095776 12.195987 21 C 5.811802 4.647420 3.791623 2.385409 9.960087 22 C 6.765362 5.869876 4.853974 1.346878 8.930324 23 C 8.471279 7.994857 6.810125 2.311790 7.791393 24 C 8.889323 8.051371 7.004760 1.342280 6.876006 25 C 10.313355 9.362597 8.370811 2.445524 5.400663 26 C 11.300387 10.524145 9.452569 3.727704 4.841856 27 C 12.622541 11.750270 10.723464 4.873274 3.516115 28 C 13.043019 11.943973 11.032982 5.078674 2.596671 29 C 12.204672 10.939628 10.127520 4.232330 3.517475 30 C 10.834915 9.616083 8.775022 2.844695 4.841747 31 C 14.449071 13.298243 12.417748 6.479922 1.163874 32 H 2.156342 2.102921 3.136387 9.009237 16.499647 33 H 2.153242 3.245032 2.137717 6.585189 14.011877 34 H 4.381114 4.267126 3.733936 5.834236 13.225095 35 H 6.814415 5.651758 6.098237 7.866451 14.485794 36 H 6.324829 4.809365 4.208988 2.559794 9.756052 37 H 9.183129 8.888278 7.652468 3.346915 7.723498 38 H 11.139088 10.578058 9.422371 4.085047 5.639526 39 H 13.411199 12.649171 11.574887 5.834821 3.499265 40 H 12.708911 11.289437 10.582807 4.870021 3.500534 41 H 10.255322 8.880997 8.145445 2.485822 5.657771 42 H 4.219326 2.510689 2.057430 4.771644 11.991553 43 H 3.989629 3.243275 2.081177 4.522728 11.795849 11 12 13 14 15 11 C 0.000000 12 C 2.097869 0.000000 13 C 3.487310 2.533040 0.000000 14 C 4.367502 3.299590 1.559968 0.000000 15 C 4.252723 3.831977 2.578917 1.570722 0.000000 16 C 4.427728 4.045782 3.617412 2.577671 1.401542 17 C 4.944727 5.058229 4.761500 3.849366 2.402842 18 C 5.338598 5.808677 5.141820 4.381369 2.810696 19 C 5.168195 5.644663 4.468818 3.879974 2.439919 20 C 4.617275 4.717554 3.187770 2.598359 1.398764 21 C 5.722982 4.671678 2.498885 1.486089 2.456238 22 C 6.866974 5.528717 3.557427 2.580340 3.657066 23 C 8.846143 7.172181 5.618879 4.756279 5.902599 24 C 9.056609 7.609218 5.669275 4.814956 5.817392 25 C 10.422807 9.035874 6.991222 6.187853 7.097065 26 C 11.524474 9.997404 8.110906 7.324808 8.308436 27 C 12.794370 11.323147 9.349683 8.587999 9.508711 28 C 13.071032 11.773775 9.614401 8.875335 9.665490 29 C 12.116855 10.975957 8.696079 7.968800 8.651722 30 C 10.772019 9.605334 7.352682 6.592570 7.317999 31 C 14.447273 13.183758 10.989673 10.272863 11.022499 32 H 1.081502 3.141340 4.475477 5.326662 5.009541 33 H 3.157229 1.079707 2.862672 3.405834 4.220240 34 H 4.569743 3.821325 3.856220 2.805672 2.181783 35 H 6.121756 6.763140 6.214778 5.466913 3.896386 36 H 6.010200 5.286017 2.908004 2.197304 2.686509 37 H 9.666576 7.885028 6.529653 5.703851 6.867426 38 H 11.489920 9.826564 8.153255 7.370599 8.444478 39 H 13.654244 12.100423 10.227133 9.473445 10.438216 40 H 12.513018 11.521123 9.150233 8.462007 9.022529 41 H 10.080403 9.075896 6.725353 5.985202 6.585733 42 H 3.759774 3.343578 1.087046 2.183965 2.840364 43 H 4.118138 2.776248 1.092094 2.162486 3.509295 16 17 18 19 20 16 C 0.000000 17 C 1.389990 0.000000 18 C 2.440748 1.398349 0.000000 19 C 2.810999 2.400001 1.388620 0.000000 20 C 2.397543 2.723333 2.374423 1.371234 0.000000 21 C 3.578138 4.712340 5.019666 4.308727 3.026055 22 C 4.544684 5.718895 6.144953 5.539560 4.329955 23 C 6.512641 7.713278 8.316419 7.867016 6.716340 24 C 6.616647 7.708685 8.082751 7.466207 6.357931 25 C 7.927327 8.931655 9.187294 8.508005 7.476780 26 C 9.050413 10.091935 10.441200 9.831024 8.790248 27 C 10.280687 11.260310 11.519932 10.864559 9.879791 28 C 10.523522 11.402105 11.492292 10.742378 9.839674 29 C 9.580925 10.394762 10.370660 9.549964 8.690270 30 C 8.251769 9.121773 9.164724 8.363628 7.436035 31 C 11.886678 12.718014 12.747682 11.977232 11.126720 32 H 5.087830 5.351921 5.601999 5.501119 5.183031 33 H 4.368764 5.523640 6.420976 6.307336 5.294512 34 H 1.082585 2.133777 3.405955 3.892258 3.399611 35 H 3.404712 2.141185 1.089591 2.180581 3.381914 36 H 3.963943 4.877431 4.875857 3.929649 2.712829 37 H 7.375892 8.584175 9.264832 8.883871 7.746361 38 H 9.091123 10.200628 10.686668 10.165866 9.082474 39 H 11.159354 12.163673 12.483864 11.871044 10.874504 40 H 9.996414 10.713009 10.549787 9.664431 8.896341 41 H 7.589746 8.390667 8.320172 7.446230 6.559202 42 H 4.076739 5.031745 5.114883 4.194466 2.943095 43 H 4.483461 5.720182 6.182967 5.515598 4.197916 21 22 23 24 25 21 C 0.000000 22 C 1.382133 0.000000 23 C 3.805463 2.438476 0.000000 24 C 3.540133 2.236090 1.408935 0.000000 25 C 4.822257 3.621687 2.562583 1.475561 0.000000 26 C 6.043483 4.749350 3.027455 2.514777 1.405284 27 C 7.245475 6.010253 4.415565 3.787265 2.428142 28 C 7.443289 6.358476 5.234113 4.279368 2.803993 29 C 6.495998 5.572516 4.986479 3.768743 2.428372 30 C 5.126682 4.185473 3.809798 2.487792 1.406077 31 C 8.826344 7.775565 6.641360 5.712144 4.236789 32 H 6.657006 7.853998 9.890966 10.057624 11.405095 33 H 4.674348 5.282968 6.611375 7.222045 8.668370 34 H 3.901101 4.644006 6.317702 6.649693 8.023830 35 H 6.058636 7.146278 9.270376 9.004970 10.051065 36 H 1.084083 2.088218 4.471184 3.878088 4.939931 37 H 4.852233 3.501257 1.080828 2.240872 2.946103 38 H 6.226062 4.863636 2.719455 2.752453 2.170111 39 H 8.179082 6.897343 5.066498 4.661836 3.410628 40 H 6.976406 6.213291 5.931761 4.635967 3.411512 41 H 4.500044 3.799582 4.087416 2.679744 2.153209 42 H 2.703756 3.885110 6.094176 5.902324 7.098516 43 H 2.758046 3.451215 5.176738 5.349777 6.665356 26 27 28 29 30 26 C 0.000000 27 C 1.388872 0.000000 28 C 2.416964 1.405008 0.000000 29 C 2.797781 2.434245 1.405902 0.000000 30 C 2.423004 2.797091 2.416456 1.387790 0.000000 31 C 3.726389 2.457313 1.432797 2.458836 3.726307 32 H 12.537635 13.791819 14.021274 13.024203 11.693045 33 H 9.515966 10.869466 11.435816 10.748241 9.378975 34 H 9.032343 10.317225 10.699766 9.870219 8.521603 35 H 11.301834 12.336760 12.257201 11.118495 9.965169 36 H 6.271337 7.347296 7.339267 6.243505 4.940354 37 H 2.888749 4.225145 5.278847 5.317542 4.327422 38 H 1.083850 2.130932 3.390940 3.881499 3.413502 39 H 2.149204 1.083944 2.161475 3.416330 3.881027 40 H 3.881900 3.416079 2.161988 1.084129 2.149125 41 H 3.402147 3.880255 3.400747 2.146178 1.083202 42 H 8.304790 9.457528 9.570616 8.549251 7.259792 43 H 7.677111 8.929247 9.290567 8.479407 7.152490 31 32 33 34 35 31 C 0.000000 32 H 15.384021 0.000000 33 H 12.856212 4.172079 0.000000 34 H 12.089513 5.300482 3.922878 0.000000 35 H 13.470729 6.238869 7.400018 4.269508 0.000000 36 H 8.660013 6.851409 5.457246 4.524016 5.862608 37 H 6.613378 10.726366 7.218940 7.073725 10.204801 38 H 4.586315 12.531721 9.242105 8.944877 11.574612 39 H 2.679927 14.670293 11.580953 11.127870 13.302364 40 H 2.681382 13.371288 11.380019 10.385605 11.240590 41 H 4.602150 10.956397 8.961174 7.973296 9.106213 42 H 10.896494 4.603836 3.842330 4.549562 6.150408 43 H 10.667545 5.145450 2.774055 4.544739 7.264023 36 37 38 39 40 36 H 0.000000 37 H 5.549208 0.000000 38 H 6.626003 2.215070 0.000000 39 H 8.347301 4.664411 2.451783 0.000000 40 H 6.566625 6.342600 4.965585 4.311529 0.000000 41 H 4.134264 4.814724 4.308485 4.964197 2.477377 42 H 2.688891 7.067340 8.477748 10.388736 8.887139 43 H 3.310041 6.006510 7.640899 9.749639 9.011651 41 42 43 41 H 0.000000 42 H 6.525331 0.000000 43 H 6.646448 1.781520 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): 0.3099552 0.0578101 0.0546216 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7237813450 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41437.chk" B after Tr= 0.000245 -0.000126 0.000061 Rot= 1.000000 0.000002 -0.000001 -0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2164 390. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2707 2517. Error on total polarization charges = 0.01040 SCF Done: E(RB3LYP) = -1754.75204974 A.U. after 6 cycles NFock= 6 Conv=0.68D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001504 0.000000760 -0.000001116 2 9 -0.000000758 0.000002239 -0.000000141 3 9 -0.000002362 -0.000002129 -0.000002337 4 8 0.000002361 -0.000001412 0.000000185 5 1 -0.000004835 0.000000502 -0.000000707 6 7 0.000000142 -0.000001066 -0.000003326 7 7 0.000000048 0.000001485 0.000000321 8 7 0.000001838 -0.000001461 -0.000003571 9 7 -0.000000151 0.000000697 0.000001265 10 7 0.000002185 -0.000001460 -0.000001763 11 6 -0.000001856 -0.000001652 0.000003216 12 6 -0.000003739 0.000000325 0.000001285 13 6 -0.000000401 0.000000646 0.000002195 14 6 -0.000006528 0.000002687 -0.000000810 15 6 0.000002935 -0.000001320 0.000000998 16 6 0.000000247 -0.000000637 0.000001569 17 6 0.000000229 0.000006515 0.000001616 18 6 -0.000000861 -0.000003163 -0.000001035 19 6 -0.000001213 0.000002831 -0.000000756 20 6 0.000007468 0.000002473 0.000004616 21 6 0.000002825 -0.000001456 -0.000001662 22 6 0.000001035 -0.000002043 0.000000627 23 6 -0.000000041 -0.000002695 -0.000002107 24 6 -0.000000974 0.000002382 0.000002420 25 6 0.000001080 0.000000731 -0.000002341 26 6 -0.000000462 0.000000215 0.000001011 27 6 0.000000541 0.000000713 -0.000001690 28 6 0.000001477 -0.000001589 -0.000001748 29 6 0.000001338 -0.000001784 0.000001175 30 6 0.000001133 -0.000000701 -0.000000029 31 6 0.000000480 0.000001352 0.000004518 32 1 -0.000000332 -0.000000849 -0.000000583 33 1 -0.000001650 -0.000001561 -0.000001193 34 1 -0.000001776 0.000000623 -0.000001985 35 1 0.000000756 0.000003422 0.000000472 36 1 -0.000000219 0.000000360 0.000001463 37 1 -0.000001328 -0.000000653 -0.000000121 38 1 -0.000000571 -0.000001420 -0.000000759 39 1 -0.000000043 -0.000001122 0.000000531 40 1 0.000001775 0.000000310 0.000000909 41 1 0.000001273 0.000000010 0.000000346 42 1 -0.000000415 0.000000335 -0.000000826 43 1 0.000000855 -0.000001439 -0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007468 RMS 0.000001957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004905 RMS 0.000000947 Search for a local minimum. Step number 21 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -1.97D-09 DEPred=-1.49D-09 R= 1.32D+00 Trust test= 1.32D+00 RLast= 8.42D-04 DXMaxT set to 1.34D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00041 0.00289 0.00354 0.00844 0.01051 Eigenvalues --- 0.01175 0.01482 0.01492 0.01628 0.01733 Eigenvalues --- 0.01752 0.01766 0.01948 0.02016 0.02018 Eigenvalues --- 0.02050 0.02083 0.02088 0.02120 0.02127 Eigenvalues --- 0.02129 0.02159 0.02165 0.02169 0.02235 Eigenvalues --- 0.02250 0.02315 0.02358 0.02416 0.02445 Eigenvalues --- 0.02492 0.03684 0.03960 0.04730 0.04981 Eigenvalues --- 0.05510 0.06483 0.06782 0.07054 0.07620 Eigenvalues --- 0.08011 0.08263 0.09442 0.12132 0.12980 Eigenvalues --- 0.15721 0.15780 0.15975 0.15997 0.16000 Eigenvalues --- 0.16006 0.16008 0.16024 0.16112 0.16229 Eigenvalues --- 0.16679 0.18246 0.19833 0.21595 0.22066 Eigenvalues --- 0.22504 0.23008 0.23447 0.23676 0.23882 Eigenvalues --- 0.23985 0.24151 0.24347 0.24908 0.24956 Eigenvalues --- 0.25047 0.25217 0.25302 0.25780 0.26345 Eigenvalues --- 0.26903 0.28067 0.31293 0.33045 0.34250 Eigenvalues --- 0.34420 0.34749 0.35019 0.35173 0.35298 Eigenvalues --- 0.35386 0.35402 0.35533 0.35580 0.35785 Eigenvalues --- 0.35917 0.36120 0.36311 0.37240 0.38759 Eigenvalues --- 0.38972 0.39747 0.40789 0.41345 0.41924 Eigenvalues --- 0.42403 0.43969 0.44724 0.44831 0.45535 Eigenvalues --- 0.45927 0.46103 0.46180 0.46555 0.47949 Eigenvalues --- 0.48683 0.50249 0.50528 0.51009 0.52206 Eigenvalues --- 0.52529 0.53657 0.54704 0.55095 0.58483 Eigenvalues --- 0.60332 0.65193 1.26553 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-5.00282404D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.31882 -0.31882 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010457 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 3.38083 -0.00000 0.00001 -0.00000 0.00001 3.38084 R2 3.20016 -0.00000 -0.00000 -0.00000 -0.00001 3.20016 R3 2.56546 0.00000 -0.00000 0.00000 -0.00000 2.56546 R4 2.61880 -0.00000 0.00001 -0.00000 0.00000 2.61881 R5 1.83168 0.00000 0.00000 0.00000 0.00000 1.83168 R6 2.68136 0.00000 0.00000 0.00001 0.00001 2.68137 R7 2.57928 -0.00000 0.00000 0.00000 0.00000 2.57928 R8 2.50309 0.00000 -0.00000 0.00000 0.00000 2.50309 R9 2.57742 -0.00000 0.00000 -0.00000 0.00000 2.57742 R10 2.50224 -0.00000 -0.00000 -0.00000 -0.00000 2.50224 R11 2.55465 -0.00000 0.00000 -0.00000 0.00000 2.55465 R12 2.73976 0.00000 0.00000 0.00000 0.00000 2.73977 R13 2.54523 0.00000 -0.00000 0.00000 -0.00000 2.54523 R14 2.53654 -0.00000 0.00000 -0.00000 -0.00000 2.53654 R15 2.19940 -0.00000 -0.00000 -0.00000 -0.00000 2.19940 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R18 2.94791 0.00000 -0.00000 0.00000 0.00000 2.94791 R19 2.05422 0.00000 0.00000 0.00000 0.00000 2.05422 R20 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R21 2.96824 -0.00000 -0.00001 -0.00002 -0.00002 2.96821 R22 2.80830 -0.00000 0.00000 0.00000 0.00000 2.80830 R23 2.64853 0.00000 0.00000 0.00000 0.00000 2.64853 R24 2.64328 0.00000 0.00000 0.00000 0.00000 2.64328 R25 2.62670 0.00000 0.00000 0.00000 0.00000 2.62670 R26 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 R27 2.64250 -0.00000 -0.00000 -0.00001 -0.00001 2.64249 R28 2.62411 0.00000 0.00000 0.00000 0.00000 2.62412 R29 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R30 2.59126 0.00000 -0.00000 0.00000 -0.00000 2.59126 R31 2.61185 -0.00000 -0.00000 -0.00000 -0.00000 2.61185 R32 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R33 2.66250 0.00000 0.00000 0.00000 0.00001 2.66251 R34 2.04247 0.00000 0.00000 0.00000 0.00000 2.04247 R35 2.78841 -0.00000 -0.00000 -0.00000 -0.00001 2.78840 R36 2.65560 0.00000 -0.00000 0.00000 -0.00000 2.65560 R37 2.65710 -0.00000 0.00000 -0.00000 -0.00000 2.65710 R38 2.62459 -0.00000 0.00000 -0.00000 0.00000 2.62459 R39 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R40 2.65508 -0.00000 -0.00000 -0.00000 -0.00000 2.65508 R41 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 R42 2.65677 -0.00000 0.00000 -0.00000 -0.00000 2.65677 R43 2.70759 0.00000 0.00000 0.00000 0.00000 2.70760 R44 2.62254 0.00000 -0.00000 0.00000 0.00000 2.62254 R45 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 R46 2.04695 0.00000 0.00000 0.00000 0.00000 2.04696 A1 1.55060 -0.00000 -0.00000 -0.00000 -0.00000 1.55060 A2 1.90965 -0.00000 -0.00000 -0.00001 -0.00001 1.90964 A3 1.78925 -0.00000 0.00000 -0.00000 -0.00000 1.78924 A4 1.78549 -0.00000 0.00000 -0.00000 -0.00000 1.78549 A5 1.91153 0.00000 -0.00000 0.00000 0.00000 1.91153 A6 2.11334 -0.00000 -0.00000 -0.00001 -0.00001 2.11333 A7 2.25803 -0.00000 0.00001 0.00000 0.00001 2.25803 A8 1.96368 -0.00000 0.00000 -0.00000 0.00000 1.96368 A9 2.01091 0.00000 -0.00000 0.00000 0.00000 2.01091 A10 2.15052 -0.00000 -0.00000 -0.00000 -0.00001 2.15051 A11 2.12173 -0.00000 0.00000 -0.00000 0.00000 2.12173 A12 1.92760 -0.00000 0.00000 -0.00000 -0.00000 1.92759 A13 2.21429 -0.00000 0.00000 -0.00000 0.00000 2.21429 A14 2.14130 0.00000 -0.00000 0.00000 -0.00000 2.14130 A15 1.96611 -0.00000 0.00000 -0.00000 -0.00000 1.96611 A16 1.87674 -0.00000 -0.00001 -0.00001 -0.00001 1.87673 A17 1.90431 -0.00000 0.00001 0.00000 0.00001 1.90432 A18 1.91816 0.00000 -0.00000 -0.00000 -0.00001 1.91815 A19 1.88412 0.00000 0.00000 0.00001 0.00001 1.88413 A20 1.91422 0.00000 -0.00000 0.00000 0.00000 1.91423 A21 1.83068 0.00000 -0.00000 0.00000 -0.00000 1.83068 A22 1.95402 -0.00000 -0.00000 -0.00000 -0.00000 1.95402 A23 1.95493 -0.00000 0.00000 -0.00000 -0.00000 1.95492 A24 1.93599 -0.00000 -0.00000 -0.00001 -0.00001 1.93598 A25 1.92370 -0.00000 -0.00000 -0.00002 -0.00002 1.92368 A26 1.86583 0.00000 0.00000 0.00003 0.00003 1.86586 A27 2.09740 0.00000 0.00000 0.00000 0.00001 2.09741 A28 2.12909 -0.00000 0.00000 -0.00000 -0.00000 2.12909 A29 2.05563 -0.00000 -0.00000 -0.00000 -0.00001 2.05562 A30 2.07352 -0.00000 0.00000 -0.00000 0.00000 2.07352 A31 2.13545 0.00000 -0.00001 0.00001 0.00000 2.13545 A32 2.07310 -0.00000 0.00000 -0.00001 -0.00000 2.07310 A33 2.06218 -0.00000 0.00000 -0.00000 -0.00000 2.06218 A34 2.08780 -0.00000 -0.00000 -0.00000 -0.00000 2.08780 A35 2.13228 0.00000 -0.00000 0.00000 0.00000 2.13228 A36 2.07505 -0.00000 0.00000 -0.00000 -0.00000 2.07505 A37 2.06376 0.00000 -0.00000 0.00000 0.00000 2.06376 A38 2.14335 -0.00000 0.00000 -0.00000 -0.00000 2.14335 A39 2.07186 0.00000 -0.00000 -0.00000 -0.00000 2.07186 A40 2.04386 0.00000 -0.00000 -0.00000 -0.00000 2.04385 A41 2.08347 0.00000 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0.00008 0.00016 -2.40243 D23 -1.32408 0.00000 0.00005 0.00007 0.00012 -1.32395 D24 2.84306 0.00000 0.00006 0.00008 0.00014 2.84320 D25 0.76803 0.00000 0.00006 0.00008 0.00014 0.76817 D26 0.01025 0.00000 0.00000 0.00001 0.00001 0.01026 D27 -3.08489 -0.00000 -0.00000 -0.00000 -0.00000 -3.08489 D28 -0.00914 -0.00000 0.00000 -0.00001 -0.00001 -0.00915 D29 3.14064 -0.00000 -0.00000 -0.00000 -0.00001 3.14064 D30 1.13022 0.00000 0.00001 0.00001 0.00002 1.13024 D31 -0.98261 0.00000 0.00001 0.00002 0.00003 -0.98258 D32 -3.04562 -0.00000 0.00001 0.00000 0.00001 -3.04561 D33 -3.06068 -0.00000 -0.00000 -0.00000 -0.00000 -3.06069 D34 1.10967 0.00000 0.00000 0.00000 0.00001 1.10967 D35 -0.95334 -0.00000 -0.00000 -0.00001 -0.00002 -0.95335 D36 -0.97351 0.00000 -0.00000 0.00000 0.00000 -0.97351 D37 -3.08635 0.00000 0.00000 0.00001 0.00001 -3.08634 D38 1.13383 -0.00000 -0.00000 -0.00001 -0.00001 1.13382 D39 -0.03738 -0.00000 -0.00000 -0.00000 -0.00001 -0.03738 D40 -3.12845 -0.00000 -0.00000 -0.00000 -0.00000 -3.12845 D41 2.00104 0.00000 -0.00001 -0.00001 -0.00001 2.00103 D42 -1.09003 0.00000 -0.00000 -0.00001 -0.00001 -1.09004 D43 -2.18436 -0.00000 -0.00001 -0.00001 -0.00002 -2.18438 D44 1.00775 -0.00000 -0.00000 -0.00001 -0.00002 1.00774 D45 0.12727 0.00000 0.00003 0.00003 0.00006 0.12733 D46 -3.01587 -0.00000 0.00003 0.00001 0.00004 -3.01583 D47 -1.90385 -0.00000 0.00003 0.00004 0.00007 -1.90378 D48 1.23619 -0.00000 0.00003 0.00002 0.00005 1.23624 D49 2.27369 0.00000 0.00003 0.00004 0.00008 2.27377 D50 -0.86945 0.00000 0.00003 0.00003 0.00005 -0.86940 D51 -3.11220 -0.00000 0.00000 -0.00001 -0.00001 -3.11221 D52 -0.02215 -0.00000 0.00001 -0.00001 0.00000 -0.02215 D53 -0.01904 -0.00000 0.00000 -0.00001 -0.00001 -0.01905 D54 3.07101 -0.00000 0.00001 -0.00001 0.00000 3.07101 D55 0.04805 -0.00000 -0.00000 -0.00002 -0.00002 0.04803 D56 -3.13255 0.00000 -0.00001 0.00001 0.00001 -3.13254 D57 -3.04418 -0.00000 0.00000 -0.00002 -0.00002 -3.04419 D58 0.05841 0.00000 -0.00000 0.00001 0.00001 0.05842 D59 -3.14067 -0.00000 0.00000 -0.00001 -0.00001 -3.14068 D60 -0.04564 0.00000 0.00000 0.00000 0.00000 -0.04563 D61 0.05060 -0.00000 -0.00001 -0.00001 -0.00002 0.05058 D62 -3.13755 0.00000 -0.00001 0.00000 -0.00001 -3.13756 D63 -3.11543 0.00000 -0.00000 0.00001 0.00001 -3.11542 D64 0.07341 0.00000 0.00000 -0.00000 -0.00000 0.07340 D65 0.07338 -0.00000 -0.00000 -0.00000 -0.00000 0.07338 D66 -3.02097 -0.00000 0.00000 -0.00001 -0.00001 -3.02098 D67 -0.03434 0.00000 -0.00000 0.00001 0.00000 -0.03433 D68 3.05774 0.00000 -0.00000 0.00002 0.00002 3.05775 D69 3.07049 0.00000 -0.00000 0.00002 0.00002 3.07051 D70 -0.03125 -0.00000 0.00000 -0.00001 -0.00001 -0.03126 D71 0.06493 -0.00000 -0.00001 -0.00004 -0.00005 0.06487 D72 -3.12954 -0.00000 -0.00001 -0.00003 -0.00004 -3.12958 D73 -3.07514 -0.00000 -0.00000 -0.00003 -0.00003 -3.07517 D74 0.01358 -0.00000 0.00000 -0.00002 -0.00002 0.01357 D75 0.00380 -0.00000 -0.00001 0.00001 0.00000 0.00380 D76 3.13672 -0.00000 0.00000 0.00000 0.00000 3.13672 D77 -3.13166 0.00000 -0.00001 0.00002 0.00001 -3.13166 D78 0.00126 0.00000 -0.00000 0.00001 0.00001 0.00127 D79 -3.09257 -0.00000 -0.00009 0.00009 0.00001 -3.09256 D80 0.04917 -0.00000 -0.00009 0.00009 0.00001 0.04917 D81 0.05818 -0.00000 -0.00010 0.00010 0.00000 0.05818 D82 -3.08327 -0.00000 -0.00009 0.00010 0.00000 -3.08327 D83 -3.13942 0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D84 0.00634 -0.00000 -0.00001 0.00001 -0.00000 0.00634 D85 0.00203 -0.00000 -0.00000 0.00000 -0.00000 0.00203 D86 -3.13539 -0.00000 -0.00001 0.00001 -0.00000 -3.13539 D87 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D88 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D89 -0.00189 0.00000 0.00000 -0.00000 0.00000 -0.00189 D90 3.14085 0.00000 0.00000 -0.00000 0.00000 3.14085 D91 -0.00067 0.00000 0.00000 -0.00000 0.00000 -0.00067 D92 -3.14090 0.00000 -0.00000 0.00000 0.00000 -3.14090 D93 3.13685 0.00000 0.00001 -0.00001 -0.00000 3.13685 D94 -0.00338 0.00000 0.00001 -0.00001 0.00000 -0.00338 D95 -0.00087 0.00000 0.00000 -0.00000 0.00000 -0.00087 D96 3.14108 0.00000 0.00000 -0.00000 0.00000 3.14108 D97 3.13937 0.00000 0.00000 -0.00000 0.00000 3.13937 D98 -0.00186 -0.00000 0.00000 -0.00000 0.00000 -0.00186 D99 0.00101 -0.00000 -0.00000 0.00000 -0.00000 0.00101 D100 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D101 -3.14094 -0.00000 -0.00000 -0.00000 -0.00000 -3.14094 D102 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D103 0.00038 -0.00000 -0.00000 0.00000 0.00000 0.00038 D104 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.14072 0.00000 -0.00000 0.00000 0.00000 -3.14072 D106 -0.00028 0.00000 -0.00000 0.00000 0.00000 -0.00028 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000585 0.000006 NO RMS Displacement 0.000105 0.000004 NO Predicted change in Energy=-6.158083D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176687 5.334063 7.729658 2 9 0 -0.350408 7.448965 1.367492 3 9 0 2.902413 10.173475 4.808722 4 8 0 2.670763 5.922635 5.014216 5 1 0 1.722530 5.726726 4.969665 6 7 0 5.256526 6.050069 1.667473 7 7 0 4.960233 8.130361 2.528187 8 7 0 4.756837 7.180453 3.485560 9 7 0 1.853542 7.720821 8.754254 10 7 0 -0.051157 9.151772 15.999366 11 6 0 5.255866 7.399740 1.464181 12 6 0 4.935263 5.952616 2.948802 13 6 0 4.377106 7.547724 4.835708 14 6 0 2.858340 7.325550 5.114077 15 6 0 1.977332 8.111110 4.077809 16 6 0 1.169410 7.414442 3.168834 17 6 0 0.428472 8.137029 2.240958 18 6 0 0.421661 9.535200 2.219881 19 6 0 1.247707 10.223474 3.098629 20 6 0 2.010604 9.506333 3.984053 21 6 0 2.502530 7.840445 6.461944 22 6 0 2.169836 7.117823 7.592174 23 6 0 1.760360 5.492689 9.363451 24 6 0 1.630332 6.842816 9.744708 25 6 0 1.271594 7.317416 11.095017 26 6 0 1.089302 6.424456 12.164697 27 6 0 0.749234 6.891432 13.427730 28 6 0 0.585882 8.270462 13.641363 29 6 0 0.767685 9.172697 12.578592 30 6 0 1.107238 8.695542 11.320424 31 6 0 0.234477 8.756555 14.942570 32 1 0 5.485195 7.855321 0.510504 33 1 0 4.821911 5.044020 3.520966 34 1 0 1.137532 6.332924 3.132835 35 1 0 -0.267998 10.037326 1.542053 36 1 0 2.501923 8.917382 6.586218 37 1 0 1.621961 4.614086 9.977530 38 1 0 1.214476 5.357078 12.024098 39 1 0 0.611115 6.195877 14.247524 40 1 0 0.641973 10.236705 12.744182 41 1 0 1.247871 9.385988 10.497725 42 1 0 4.628944 8.596263 4.972877 43 1 0 4.941899 6.938141 5.544291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164928 0.000000 3 F 5.698988 5.463137 0.000000 4 O 2.822083 4.975516 4.262105 0.000000 5 H 2.824536 4.498760 4.603435 0.969284 0.000000 6 N 6.837262 5.786589 5.693133 4.231205 4.847489 7 N 6.528608 5.478542 3.689143 4.036839 4.713916 8 N 5.298934 5.535545 3.761360 2.875865 3.677351 9 N 2.617409 7.713336 4.762654 4.229563 4.279800 10 N 9.376900 14.733664 11.618863 11.769014 11.684656 11 C 7.280423 5.607324 4.941487 4.633286 5.250891 12 C 5.554182 5.716460 5.040578 3.065093 3.802179 13 C 4.256417 5.864100 3.011646 2.363131 3.221918 14 C 3.357370 4.934390 2.864588 1.418918 1.966509 15 C 4.592139 3.633542 2.375576 2.479340 2.558441 16 C 5.113092 2.357090 3.647574 2.808022 2.529293 17 C 6.406146 1.357582 4.106204 4.197901 3.863935 18 C 7.147539 2.382233 3.641926 5.090913 4.874223 19 C 6.798219 3.639878 2.380120 4.918515 4.893566 20 C 5.609365 4.080875 1.385814 3.786811 3.916612 21 C 2.827583 5.852005 2.887227 2.408779 2.702426 22 C 1.789064 6.723686 4.197771 2.885354 3.002130 23 C 1.693449 8.498102 6.630204 4.464251 4.400177 24 C 2.575901 8.629513 6.088961 4.930191 4.904609 25 C 4.009803 9.862705 7.094657 6.393687 6.344570 26 C 4.694776 10.940842 8.452981 7.340450 7.256464 27 C 6.077092 12.123094 9.470760 8.684357 8.593178 28 C 6.789797 12.336912 9.327557 9.180778 9.108287 29 C 6.342914 11.397814 8.119699 8.450112 8.407272 30 C 5.033573 10.136052 6.914420 7.064126 7.037370 31 C 8.216552 13.650444 10.574518 10.608431 10.528675 32 H 8.331816 5.912175 5.524425 5.651524 6.210691 33 H 4.979400 6.097057 5.626198 2.762100 3.488693 34 H 4.817505 2.564362 4.546783 2.461449 2.020803 35 H 8.147615 2.595549 4.554247 6.133752 5.855938 36 H 3.775369 6.125940 2.213065 3.386474 3.660735 37 H 2.424668 9.276828 7.698243 5.238966 5.130964 38 H 4.400977 10.972152 8.837900 7.181858 7.082357 39 H 6.758425 12.976516 10.495824 9.464184 9.355961 40 H 7.178906 11.755229 8.251371 9.081826 9.052659 41 H 4.994295 9.469303 5.976822 6.639902 6.646423 42 H 4.924973 6.253723 2.344239 3.314283 4.084299 43 H 3.872376 6.761295 3.894605 2.543676 3.487414 6 7 8 9 10 6 N 0.000000 7 N 2.270734 0.000000 8 N 2.198385 1.363913 0.000000 9 N 8.037050 6.970162 6.039889 0.000000 10 N 15.594717 14.409371 13.549843 7.626739 0.000000 11 C 1.364896 1.324127 2.093582 8.051339 15.572594 12 C 1.324579 2.218133 1.351861 6.806381 14.332348 13 C 3.613041 2.450338 1.449822 4.664047 12.116507 14 C 4.388305 3.428193 2.505476 3.796939 11.414454 15 C 4.561877 3.361458 2.990406 4.694336 12.137597 16 C 4.562906 3.910666 3.608975 5.635497 13.005024 17 C 5.290973 4.540859 4.604217 6.680350 13.804113 18 C 5.985584 4.761015 5.093184 6.931110 13.792925 19 C 5.961221 4.299928 4.660868 6.214210 13.010173 20 C 5.277150 3.565551 3.633181 5.095835 12.196077 21 C 5.811789 4.647451 3.791616 2.385410 9.960086 22 C 6.765340 5.869882 4.853944 1.346877 8.930321 23 C 8.471241 7.994832 6.810068 2.311791 7.791395 24 C 8.889288 8.051347 7.004710 1.342279 6.876004 25 C 10.313313 9.362559 8.370753 2.445520 5.400664 26 C 11.300337 10.524093 9.452500 3.727699 4.841858 27 C 12.622488 11.750213 10.723394 4.873270 3.516116 28 C 13.042971 11.943921 11.032920 5.078671 2.596672 29 C 12.204631 10.939588 10.127468 4.232327 3.517475 30 C 10.834877 9.616051 8.774973 2.844693 4.841748 31 C 14.449022 13.298188 12.417686 6.479921 1.163873 32 H 2.156340 2.102920 3.136384 9.009240 16.499600 33 H 2.153244 3.245034 2.137717 6.585118 14.011812 34 H 4.381027 4.267249 3.733910 5.834319 13.225222 35 H 6.814273 5.651847 6.098189 7.866573 14.486032 36 H 6.324822 4.809398 4.208995 2.559793 9.756050 37 H 9.183090 8.888249 7.652409 3.346914 7.723498 38 H 11.139034 10.578002 9.422296 4.085042 5.639528 39 H 13.411143 12.649107 11.574812 5.834817 3.499267 40 H 12.708875 11.289403 10.582763 4.870021 3.500532 41 H 10.255292 8.880978 8.145409 2.485822 5.657772 42 H 4.219320 2.510643 2.057423 4.771590 11.991472 43 H 3.989659 3.243240 2.081186 4.522653 11.795734 11 12 13 14 15 11 C 0.000000 12 C 2.097868 0.000000 13 C 3.487307 2.533046 0.000000 14 C 4.367536 3.299541 1.559968 0.000000 15 C 4.252750 3.831854 2.578901 1.570711 0.000000 16 C 4.427773 4.045614 3.617395 2.577666 1.401542 17 C 4.944765 5.058049 4.761483 3.849360 2.402844 18 C 5.338614 5.808514 5.141804 4.381362 2.810701 19 C 5.168195 5.644533 4.468805 3.879967 2.439924 20 C 4.617273 4.717444 3.187757 2.598351 1.398765 21 C 5.722998 4.671643 2.498872 1.486090 2.456256 22 C 6.866975 5.528670 3.557381 2.580339 3.657108 23 C 8.846122 7.172117 5.618807 4.756272 5.902645 24 C 9.056587 7.609163 5.669210 4.814953 5.817450 25 C 10.422773 9.035816 6.991151 6.187848 7.097128 26 C 11.524428 9.997337 8.110823 7.324800 8.308499 27 C 12.794319 11.323080 9.349600 8.587992 9.508778 28 C 13.070985 11.773715 9.614327 8.875332 9.665562 29 C 12.116818 10.975905 8.696017 7.968800 8.651793 30 C 10.771988 9.605283 7.352622 6.592569 7.318066 31 C 14.447223 13.183699 10.989600 10.272862 11.022576 32 H 1.081502 3.141338 4.475474 5.326716 5.009610 33 H 3.157229 1.079707 2.862680 3.405729 4.220041 34 H 4.569810 3.821159 3.856209 2.805674 2.181784 35 H 6.121764 6.762967 6.214762 5.466908 3.896392 36 H 6.010216 5.285998 2.908016 2.197308 2.686519 37 H 9.666552 7.884963 6.529578 5.703844 6.867472 38 H 11.489871 9.826491 8.153166 7.370588 8.444534 39 H 13.654187 12.100353 10.227045 9.473438 10.438283 40 H 12.512985 11.521078 9.150180 8.462010 9.022603 41 H 10.080382 9.075854 6.725307 5.985205 6.585799 42 H 3.759740 3.343588 1.087047 2.183962 2.840347 43 H 4.118124 2.776305 1.092095 2.162495 3.509285 16 17 18 19 20 16 C 0.000000 17 C 1.389991 0.000000 18 C 2.440749 1.398346 0.000000 19 C 2.811001 2.400000 1.388622 0.000000 20 C 2.397540 2.723329 2.374422 1.371234 0.000000 21 C 3.578165 4.712367 5.019692 4.308747 3.026073 22 C 4.544752 5.718972 6.145027 5.539615 4.329996 23 C 6.512729 7.713389 8.316526 7.867092 6.716389 24 C 6.616746 7.708808 8.082873 7.466298 6.357992 25 C 7.927436 8.931796 9.187437 8.508112 7.476851 26 C 9.050527 10.092086 10.441352 9.831135 8.790318 27 C 10.280809 11.260474 11.520100 10.864682 9.879868 28 C 10.523647 11.402272 11.492466 10.742509 9.839758 29 C 9.581044 10.394920 10.370826 9.550092 8.690354 30 C 8.251879 9.121917 9.164874 8.363744 7.436113 31 C 11.886809 12.718192 12.747868 11.977371 11.126809 32 H 5.087935 5.352034 5.602083 5.501168 5.183065 33 H 4.368485 5.523353 6.420726 6.307143 5.294349 34 H 1.082586 2.133777 3.405954 3.892260 3.399610 35 H 3.404714 2.141184 1.089592 2.180583 3.381915 36 H 3.963955 4.877442 4.875868 3.929658 2.712843 37 H 7.375984 8.584294 9.264945 8.883951 7.746411 38 H 9.091231 10.200773 10.686811 10.165969 9.082536 39 H 11.159479 12.163842 12.484036 11.871168 10.874581 40 H 9.996532 10.713167 10.549956 9.664564 8.896429 41 H 7.589848 8.390799 8.320311 7.446341 6.559280 42 H 4.076721 5.031724 5.114863 4.194448 2.943077 43 H 4.483451 5.720171 6.182957 5.515590 4.197908 21 22 23 24 25 21 C 0.000000 22 C 1.382131 0.000000 23 C 3.805459 2.438474 0.000000 24 C 3.540131 2.236090 1.408938 0.000000 25 C 4.822253 3.621683 2.562585 1.475558 0.000000 26 C 6.043478 4.749345 3.027455 2.514773 1.405284 27 C 7.245471 6.010248 4.415566 3.787262 2.428142 28 C 7.443286 6.358473 5.234114 4.279365 2.803993 29 C 6.495997 5.572513 4.986481 3.768741 2.428371 30 C 5.126681 4.185470 3.809800 2.487790 1.406077 31 C 8.826344 7.775563 6.641363 5.712143 4.236791 32 H 6.657037 7.854015 9.890960 10.057616 11.405072 33 H 4.674278 5.282887 6.611281 7.221967 8.668294 34 H 3.901129 4.644074 6.317792 6.649790 8.023935 35 H 6.058667 7.146362 9.270504 9.005115 10.051238 36 H 1.084084 2.088215 4.471182 3.878086 4.939926 37 H 4.852230 3.501256 1.080828 2.240874 2.946104 38 H 6.226055 4.863630 2.719453 2.752449 2.170111 39 H 8.179077 6.897339 5.066498 4.661833 3.410628 40 H 6.976407 6.213291 5.931763 4.635966 3.411512 41 H 4.500044 3.799581 4.087419 2.679745 2.153209 42 H 2.703742 3.885063 6.094103 5.902256 7.098440 43 H 2.758035 3.451150 5.176631 5.349679 6.665249 26 27 28 29 30 26 C 0.000000 27 C 1.388873 0.000000 28 C 2.416964 1.405007 0.000000 29 C 2.797781 2.434244 1.405902 0.000000 30 C 2.423004 2.797091 2.416457 1.387790 0.000000 31 C 3.726391 2.457315 1.432799 2.458836 3.726309 32 H 12.537601 13.791778 14.021236 13.024175 11.693025 33 H 9.515884 10.869389 11.435746 10.748178 9.378910 34 H 9.032454 10.317343 10.699884 9.870331 8.521707 35 H 11.302020 12.336966 12.257415 11.118697 9.965350 36 H 6.271332 7.347291 7.339263 6.243502 4.940351 37 H 2.888748 4.225144 5.278846 5.317542 4.327423 38 H 1.083851 2.130933 3.390941 3.881499 3.413502 39 H 2.149205 1.083944 2.161474 3.416329 3.881028 40 H 3.881900 3.416078 2.161987 1.084129 2.149126 41 H 3.402148 3.880255 3.400748 2.146178 1.083202 42 H 8.304702 9.457439 9.570535 8.549182 7.259726 43 H 7.676988 8.929123 9.290453 8.479310 7.152397 31 32 33 34 35 31 C 0.000000 32 H 15.383978 0.000000 33 H 12.856146 4.172078 0.000000 34 H 12.089638 5.300611 3.922571 0.000000 35 H 13.470959 6.238947 7.399755 4.269508 0.000000 36 H 8.660012 6.851436 5.457201 4.524029 5.862622 37 H 6.613379 10.726358 7.218846 7.073820 10.204938 38 H 4.586318 12.531684 9.242016 8.944985 11.574789 39 H 2.679928 14.670246 11.580873 11.127992 13.302577 40 H 2.681381 13.371263 11.379964 10.385715 11.240797 41 H 4.602152 10.956387 8.961116 7.973391 9.106380 42 H 10.896413 4.603795 3.842358 4.549551 6.150387 43 H 10.667431 5.145425 2.774155 4.544734 7.264012 36 37 38 39 40 36 H 0.000000 37 H 5.549206 0.000000 38 H 6.625997 2.215068 0.000000 39 H 8.347296 4.664410 2.451785 0.000000 40 H 6.566625 6.342601 4.965585 4.311528 0.000000 41 H 4.134262 4.814727 4.308485 4.964197 2.477379 42 H 2.688904 7.067265 8.477655 10.388642 8.887079 43 H 3.310058 6.006399 7.640769 9.749508 9.011566 41 42 43 41 H 0.000000 42 H 6.525279 0.000000 43 H 6.646375 1.781522 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099591 0.0578096 0.0546213 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7232936996 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41437.chk" B after Tr= 0.000004 -0.000003 -0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1787. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2705 611. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1787. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 2928 230. Error on total polarization charges = 0.01040 SCF Done: E(RB3LYP) = -1754.75204974 A.U. after 6 cycles NFock= 6 Conv=0.43D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000884 0.000001654 -0.000001400 2 9 -0.000001480 0.000001706 -0.000000305 3 9 -0.000002285 -0.000002024 -0.000003268 4 8 0.000000766 0.000000183 0.000000949 5 1 -0.000003119 0.000000353 -0.000000893 6 7 -0.000000806 -0.000000018 -0.000002748 7 7 -0.000000362 0.000000081 0.000000684 8 7 0.000001230 -0.000001168 -0.000001801 9 7 -0.000000009 0.000000971 0.000001490 10 7 0.000001944 -0.000001066 -0.000000759 11 6 -0.000000658 -0.000002218 0.000000526 12 6 -0.000002997 0.000000412 0.000001687 13 6 0.000000595 0.000000799 0.000000928 14 6 -0.000004333 -0.000000696 0.000000193 15 6 0.000000368 0.000001712 -0.000001522 16 6 0.000000037 -0.000000837 0.000001425 17 6 0.000001137 0.000005280 0.000002004 18 6 -0.000000385 -0.000001323 -0.000001260 19 6 -0.000001089 0.000002361 -0.000001182 20 6 0.000006652 0.000001877 0.000007021 21 6 0.000002084 -0.000000302 -0.000000812 22 6 0.000000407 -0.000003353 -0.000000990 23 6 -0.000000822 -0.000002163 -0.000000395 24 6 -0.000000386 0.000001377 0.000000617 25 6 0.000000720 0.000000260 -0.000001395 26 6 -0.000000534 -0.000000092 0.000001553 27 6 0.000000561 -0.000000389 -0.000001400 28 6 0.000001217 -0.000000770 -0.000000904 29 6 0.000001378 -0.000001353 0.000000894 30 6 0.000000985 -0.000000011 0.000000414 31 6 0.000000978 0.000000462 0.000002461 32 1 -0.000000416 -0.000000587 -0.000000468 33 1 -0.000001345 -0.000001172 -0.000001341 34 1 -0.000001451 0.000001114 -0.000001790 35 1 0.000001050 0.000003170 0.000000861 36 1 0.000000256 -0.000000102 0.000001146 37 1 -0.000001238 -0.000000442 -0.000000241 38 1 -0.000000618 -0.000000942 -0.000000611 39 1 -0.000000012 -0.000000893 0.000000219 40 1 0.000001864 0.000000050 0.000000730 41 1 0.000001262 -0.000000134 0.000000513 42 1 -0.000000258 -0.000000367 -0.000000365 43 1 -0.000000005 -0.000001399 -0.000000463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007021 RMS 0.000001629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005359 RMS 0.000000704 Search for a local minimum. Step number 22 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -8.61D-10 DEPred=-6.16D-10 R= 1.40D+00 Trust test= 1.40D+00 RLast= 4.05D-04 DXMaxT set to 1.34D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00040 0.00288 0.00312 0.00773 0.01004 Eigenvalues --- 0.01184 0.01483 0.01500 0.01621 0.01733 Eigenvalues --- 0.01751 0.01764 0.01948 0.02016 0.02018 Eigenvalues --- 0.02062 0.02083 0.02088 0.02126 0.02129 Eigenvalues --- 0.02133 0.02159 0.02160 0.02165 0.02240 Eigenvalues --- 0.02273 0.02312 0.02362 0.02414 0.02458 Eigenvalues --- 0.02494 0.03733 0.03982 0.04758 0.05002 Eigenvalues --- 0.05497 0.06486 0.06768 0.07046 0.07525 Eigenvalues --- 0.07949 0.08263 0.09449 0.12343 0.13080 Eigenvalues --- 0.15666 0.15777 0.15980 0.15999 0.16002 Eigenvalues --- 0.16005 0.16014 0.16023 0.16055 0.16165 Eigenvalues --- 0.16558 0.17737 0.19512 0.21959 0.22113 Eigenvalues --- 0.22574 0.22986 0.23399 0.23706 0.23901 Eigenvalues --- 0.23991 0.24156 0.24416 0.24879 0.24953 Eigenvalues --- 0.25041 0.25197 0.25605 0.25782 0.25966 Eigenvalues --- 0.26743 0.28219 0.31223 0.33098 0.34028 Eigenvalues --- 0.34406 0.34765 0.35021 0.35165 0.35311 Eigenvalues --- 0.35387 0.35403 0.35512 0.35575 0.35749 Eigenvalues --- 0.35907 0.36028 0.36279 0.37539 0.38688 Eigenvalues --- 0.38984 0.39846 0.40792 0.41357 0.41935 Eigenvalues --- 0.42362 0.43746 0.44575 0.44819 0.45163 Eigenvalues --- 0.45653 0.46093 0.46137 0.46457 0.47815 Eigenvalues --- 0.48638 0.50394 0.50486 0.51040 0.51234 Eigenvalues --- 0.52734 0.53763 0.54279 0.54948 0.56275 Eigenvalues --- 0.58952 0.65007 1.25969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-3.23227088D-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= 3.97308284D-04 Quartic linear search produced a step of 0.41957. Iteration 1 RMS(Cart)= 0.00017598 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38084 -0.00000 0.00000 -0.00001 -0.00000 3.38084 R2 3.20016 0.00000 -0.00000 0.00000 -0.00000 3.20015 R3 2.56546 0.00000 -0.00000 0.00000 0.00000 2.56546 R4 2.61881 -0.00001 0.00000 -0.00001 -0.00001 2.61880 R5 1.83168 0.00000 0.00000 0.00000 0.00000 1.83169 R6 2.68137 0.00000 0.00000 0.00000 0.00001 2.68137 R7 2.57928 -0.00000 0.00000 -0.00000 -0.00000 2.57928 R8 2.50309 0.00000 0.00000 0.00000 0.00000 2.50309 R9 2.57742 -0.00000 0.00000 0.00000 0.00000 2.57742 R10 2.50224 0.00000 -0.00000 0.00000 -0.00000 2.50224 R11 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55465 R12 2.73977 0.00000 0.00000 0.00000 0.00000 2.73977 R13 2.54523 0.00000 -0.00000 0.00000 0.00000 2.54523 R14 2.53654 -0.00000 -0.00000 0.00000 -0.00000 2.53654 R15 2.19940 -0.00000 -0.00000 -0.00000 -0.00000 2.19940 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04035 0.00000 0.00000 -0.00000 0.00000 2.04035 R18 2.94791 0.00000 0.00000 0.00000 0.00000 2.94792 R19 2.05422 0.00000 0.00000 0.00000 0.00000 2.05422 R20 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R21 2.96821 0.00000 -0.00001 -0.00000 -0.00001 2.96820 R22 2.80830 -0.00000 0.00000 -0.00000 -0.00000 2.80830 R23 2.64853 0.00000 0.00000 0.00000 0.00000 2.64853 R24 2.64328 0.00000 0.00000 0.00000 0.00000 2.64329 R25 2.62670 0.00000 0.00000 0.00000 0.00000 2.62670 R26 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 R27 2.64249 -0.00000 -0.00000 -0.00000 -0.00001 2.64248 R28 2.62412 0.00000 0.00000 0.00000 0.00000 2.62412 R29 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R30 2.59126 0.00000 -0.00000 0.00000 0.00000 2.59126 R31 2.61185 -0.00000 -0.00000 0.00000 -0.00000 2.61185 R32 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R33 2.66251 0.00000 0.00000 0.00000 0.00001 2.66251 R34 2.04247 0.00000 0.00000 0.00000 0.00000 2.04247 R35 2.78840 -0.00000 -0.00000 -0.00000 -0.00000 2.78840 R36 2.65560 0.00000 -0.00000 0.00000 0.00000 2.65560 R37 2.65710 0.00000 -0.00000 0.00000 0.00000 2.65710 R38 2.62459 -0.00000 0.00000 -0.00000 -0.00000 2.62459 R39 2.04818 0.00000 0.00000 -0.00000 0.00000 2.04818 R40 2.65508 -0.00000 -0.00000 -0.00000 -0.00000 2.65508 R41 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 R42 2.65677 -0.00000 -0.00000 -0.00000 -0.00000 2.65677 R43 2.70760 0.00000 0.00000 0.00000 0.00000 2.70760 R44 2.62254 -0.00000 0.00000 0.00000 0.00000 2.62254 R45 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R46 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 A1 1.55060 0.00000 -0.00000 0.00000 0.00000 1.55060 A2 1.90964 -0.00000 -0.00000 -0.00000 -0.00001 1.90964 A3 1.78924 -0.00000 -0.00000 -0.00000 -0.00000 1.78924 A4 1.78549 -0.00000 -0.00000 0.00000 0.00000 1.78549 A5 1.91153 0.00000 0.00000 -0.00000 -0.00000 1.91153 A6 2.11333 -0.00000 -0.00000 0.00000 -0.00000 2.11332 A7 2.25803 -0.00000 0.00000 0.00000 0.00000 2.25804 A8 1.96368 -0.00000 0.00000 0.00000 0.00000 1.96368 A9 2.01091 0.00000 0.00000 -0.00000 0.00000 2.01091 A10 2.15051 -0.00000 -0.00000 -0.00000 -0.00000 2.15051 A11 2.12173 -0.00000 0.00000 0.00000 0.00000 2.12174 A12 1.92759 -0.00000 -0.00000 0.00000 0.00000 1.92759 A13 2.21429 -0.00000 0.00000 -0.00000 -0.00000 2.21429 A14 2.14130 0.00000 -0.00000 0.00000 0.00000 2.14130 A15 1.96611 -0.00000 -0.00000 -0.00000 -0.00000 1.96611 A16 1.87673 0.00000 -0.00001 -0.00000 -0.00001 1.87672 A17 1.90432 -0.00000 0.00000 -0.00000 0.00000 1.90432 A18 1.91815 -0.00000 -0.00000 0.00000 -0.00000 1.91815 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91423 0.00000 0.00000 0.00000 0.00000 1.91423 A21 1.83068 0.00000 -0.00000 0.00000 0.00000 1.83068 A22 1.95402 -0.00000 -0.00000 0.00000 -0.00000 1.95402 A23 1.95492 -0.00000 -0.00000 -0.00000 -0.00000 1.95492 A24 1.93598 -0.00000 -0.00000 -0.00000 -0.00001 1.93598 A25 1.92368 -0.00000 -0.00001 -0.00001 -0.00001 1.92367 A26 1.86586 0.00000 0.00001 0.00001 0.00002 1.86588 A27 2.09741 -0.00000 0.00000 0.00000 0.00000 2.09741 A28 2.12909 0.00000 -0.00000 -0.00000 -0.00000 2.12909 A29 2.05562 0.00000 -0.00000 -0.00000 -0.00000 2.05562 A30 2.07352 -0.00000 0.00000 -0.00000 0.00000 2.07352 A31 2.13545 0.00000 0.00000 0.00001 0.00001 2.13546 A32 2.07310 -0.00000 -0.00000 -0.00001 -0.00001 2.07309 A33 2.06218 -0.00000 -0.00000 -0.00000 -0.00000 2.06218 A34 2.08780 -0.00000 -0.00000 -0.00000 -0.00000 2.08780 A35 2.13228 0.00000 0.00000 0.00000 0.00000 2.13228 A36 2.07505 -0.00000 -0.00000 -0.00000 -0.00000 2.07505 A37 2.06376 0.00000 0.00000 0.00000 0.00000 2.06377 A38 2.14335 -0.00000 -0.00000 -0.00000 -0.00000 2.14335 A39 2.07186 0.00000 -0.00000 0.00000 0.00000 2.07186 A40 2.04385 0.00000 -0.00000 0.00000 0.00000 2.04385 A41 2.08347 -0.00000 -0.00000 -0.00000 -0.00000 2.08347 A42 2.15521 -0.00000 0.00000 -0.00000 -0.00000 2.15521 A43 2.23721 -0.00000 -0.00000 0.00000 0.00000 2.23721 A44 2.03566 0.00000 0.00000 0.00000 0.00001 2.03566 A45 2.01032 -0.00000 -0.00000 -0.00001 -0.00001 2.01031 A46 1.96164 0.00000 0.00000 0.00000 0.00000 1.96164 A47 2.19346 0.00000 -0.00000 0.00000 0.00000 2.19346 A48 2.12704 -0.00000 0.00000 -0.00000 -0.00000 2.12704 A49 1.95359 -0.00000 0.00000 -0.00000 0.00000 1.95359 A50 2.09841 0.00000 0.00000 -0.00000 -0.00000 2.09841 A51 2.23116 0.00000 -0.00000 0.00001 0.00000 2.23117 A52 1.99522 -0.00000 -0.00000 -0.00000 -0.00000 1.99521 A53 2.10052 -0.00000 -0.00000 -0.00000 -0.00000 2.10052 A54 2.18742 0.00000 0.00000 0.00001 0.00001 2.18743 A55 2.12202 -0.00000 -0.00000 0.00000 0.00000 2.12202 A56 2.08331 0.00000 0.00000 0.00000 0.00000 2.08331 A57 2.07786 -0.00000 0.00000 -0.00000 -0.00000 2.07786 A58 2.10636 0.00000 -0.00000 0.00000 0.00000 2.10637 A59 2.10837 -0.00000 -0.00000 0.00000 0.00000 2.10837 A60 2.06845 0.00000 0.00000 -0.00000 -0.00000 2.06844 A61 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A62 2.09813 -0.00000 -0.00000 -0.00000 -0.00000 2.09812 A63 2.09441 -0.00000 -0.00000 -0.00000 -0.00000 2.09441 A64 2.09429 0.00000 -0.00000 -0.00000 -0.00000 2.09429 A65 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A66 2.09498 -0.00000 -0.00000 -0.00000 -0.00000 2.09498 A67 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A68 2.09368 -0.00000 -0.00000 -0.00000 -0.00000 2.09368 A69 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A70 2.10706 -0.00000 -0.00000 0.00000 0.00000 2.10706 A71 2.08037 0.00000 0.00000 0.00000 0.00000 2.08038 A72 2.09575 0.00000 0.00000 -0.00000 -0.00000 2.09575 A73 3.14194 0.00000 -0.00000 -0.00000 -0.00000 3.14194 A74 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14138 D1 -0.00681 0.00000 -0.00000 0.00000 -0.00000 -0.00681 D2 3.08624 0.00000 0.00000 0.00001 0.00002 3.08625 D3 0.00168 -0.00000 0.00000 0.00001 0.00001 0.00169 D4 3.13766 -0.00000 -0.00000 0.00003 0.00002 3.13769 D5 -2.91230 -0.00000 -0.00001 0.00002 0.00001 -2.91229 D6 -0.81139 -0.00000 -0.00002 0.00002 0.00001 -0.81139 D7 1.28433 0.00000 -0.00001 0.00003 0.00003 1.28436 D8 0.00206 -0.00000 0.00000 -0.00000 0.00000 0.00206 D9 3.13620 0.00000 0.00000 -0.00000 -0.00000 3.13620 D10 -0.00401 -0.00000 -0.00000 0.00000 -0.00000 -0.00401 D11 3.13781 0.00000 -0.00000 -0.00000 -0.00000 3.13781 D12 -0.00318 -0.00000 -0.00000 0.00000 0.00000 -0.00318 D13 -3.12098 0.00000 -0.00001 0.00001 0.00000 -3.12098 D14 0.00068 0.00000 -0.00000 0.00000 -0.00000 0.00068 D15 -3.13359 0.00000 0.00000 0.00000 0.00000 -3.13359 D16 0.00477 0.00000 0.00000 -0.00000 0.00000 0.00477 D17 -3.13704 0.00000 0.00000 0.00000 0.00000 -3.13704 D18 3.12000 -0.00000 0.00001 -0.00001 -0.00000 3.12000 D19 -0.02181 -0.00000 0.00001 -0.00001 -0.00000 -0.02181 D20 1.78863 0.00000 0.00006 0.00002 0.00008 1.78871 D21 -0.32740 0.00000 0.00007 0.00002 0.00009 -0.32731 D22 -2.40243 0.00000 0.00007 0.00002 0.00009 -2.40234 D23 -1.32395 0.00000 0.00005 0.00003 0.00009 -1.32387 D24 2.84320 0.00000 0.00006 0.00003 0.00009 2.84330 D25 0.76817 0.00000 0.00006 0.00003 0.00009 0.76827 D26 0.01026 -0.00000 0.00000 -0.00001 -0.00000 0.01026 D27 -3.08489 -0.00000 -0.00000 -0.00002 -0.00002 -3.08492 D28 -0.00915 0.00000 -0.00000 0.00001 0.00001 -0.00914 D29 3.14064 0.00000 -0.00000 0.00000 -0.00000 3.14063 D30 1.13024 0.00000 0.00001 -0.00001 -0.00000 1.13024 D31 -0.98258 0.00000 0.00001 -0.00001 -0.00000 -0.98258 D32 -3.04561 -0.00000 0.00000 -0.00002 -0.00001 -3.04562 D33 -3.06069 0.00000 -0.00000 -0.00001 -0.00001 -3.06070 D34 1.10967 0.00000 0.00000 -0.00001 -0.00001 1.10966 D35 -0.95335 -0.00000 -0.00001 -0.00002 -0.00002 -0.95338 D36 -0.97351 0.00000 0.00000 -0.00001 -0.00001 -0.97352 D37 -3.08634 0.00000 0.00000 -0.00001 -0.00001 -3.08634 D38 1.13382 -0.00000 -0.00000 -0.00002 -0.00002 1.13380 D39 -0.03738 -0.00000 -0.00000 -0.00001 -0.00002 -0.03740 D40 -3.12845 -0.00000 -0.00000 -0.00002 -0.00002 -3.12847 D41 2.00103 0.00000 -0.00001 -0.00001 -0.00002 2.00101 D42 -1.09004 0.00000 -0.00000 -0.00002 -0.00002 -1.09006 D43 -2.18438 -0.00000 -0.00001 -0.00002 -0.00002 -2.18440 D44 1.00774 -0.00000 -0.00001 -0.00002 -0.00003 1.00771 D45 0.12733 -0.00000 0.00003 -0.00002 0.00001 0.12734 D46 -3.01583 -0.00000 0.00002 -0.00001 0.00001 -3.01582 D47 -1.90378 -0.00000 0.00003 -0.00001 0.00002 -1.90376 D48 1.23624 -0.00000 0.00002 -0.00001 0.00002 1.23626 D49 2.27377 0.00000 0.00003 -0.00001 0.00002 2.27379 D50 -0.86940 0.00000 0.00002 -0.00000 0.00002 -0.86938 D51 -3.11221 -0.00000 -0.00000 -0.00001 -0.00001 -3.11221 D52 -0.02215 -0.00000 0.00000 -0.00001 -0.00001 -0.02215 D53 -0.01905 -0.00000 -0.00000 -0.00000 -0.00000 -0.01905 D54 3.07101 -0.00000 0.00000 -0.00000 -0.00000 3.07101 D55 0.04803 0.00000 -0.00001 0.00002 0.00001 0.04804 D56 -3.13254 -0.00000 0.00000 0.00000 0.00001 -3.13254 D57 -3.04419 0.00000 -0.00001 0.00002 0.00001 -3.04418 D58 0.05842 -0.00000 0.00000 -0.00000 0.00000 0.05842 D59 -3.14068 0.00000 -0.00000 0.00001 0.00000 -3.14068 D60 -0.04563 0.00000 0.00000 0.00000 0.00001 -0.04563 D61 0.05058 0.00000 -0.00001 0.00001 0.00000 0.05059 D62 -3.13756 0.00000 -0.00000 0.00001 0.00001 -3.13755 D63 -3.11542 -0.00000 0.00000 -0.00001 -0.00000 -3.11543 D64 0.07340 -0.00000 -0.00000 0.00000 -0.00000 0.07340 D65 0.07338 -0.00000 -0.00000 -0.00001 -0.00001 0.07337 D66 -3.02098 -0.00000 -0.00001 0.00000 -0.00000 -3.02098 D67 -0.03433 0.00000 0.00000 0.00000 0.00001 -0.03433 D68 3.05775 0.00000 0.00001 -0.00000 0.00000 3.05776 D69 3.07051 -0.00000 0.00001 -0.00002 -0.00001 3.07050 D70 -0.03126 0.00000 -0.00000 -0.00000 -0.00000 -0.03127 D71 0.06487 -0.00000 -0.00002 0.00000 -0.00002 0.06486 D72 -3.12958 -0.00000 -0.00002 0.00002 0.00000 -3.12957 D73 -3.07517 -0.00000 -0.00001 -0.00000 -0.00002 -3.07518 D74 0.01357 -0.00000 -0.00001 0.00001 0.00001 0.01357 D75 0.00380 0.00000 0.00000 -0.00001 -0.00001 0.00378 D76 3.13672 0.00000 0.00000 0.00000 0.00000 3.13672 D77 -3.13166 -0.00000 0.00000 -0.00003 -0.00003 -3.13169 D78 0.00127 -0.00000 0.00000 -0.00002 -0.00002 0.00125 D79 -3.09256 -0.00000 0.00000 -0.00029 -0.00029 -3.09285 D80 0.04917 -0.00000 0.00000 -0.00028 -0.00028 0.04889 D81 0.05818 -0.00000 0.00000 -0.00031 -0.00031 0.05788 D82 -3.08327 -0.00000 0.00000 -0.00030 -0.00030 -3.08357 D83 -3.13943 0.00000 -0.00000 0.00000 -0.00000 -3.13943 D84 0.00634 -0.00000 -0.00000 -0.00002 -0.00002 0.00631 D85 0.00203 -0.00000 -0.00000 -0.00001 -0.00001 0.00202 D86 -3.13539 -0.00000 -0.00000 -0.00003 -0.00003 -3.13543 D87 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D88 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D89 -0.00189 0.00000 0.00000 0.00001 0.00001 -0.00188 D90 3.14085 -0.00000 0.00000 0.00001 0.00001 3.14085 D91 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00066 D92 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D93 3.13685 0.00000 -0.00000 0.00003 0.00003 3.13688 D94 -0.00338 0.00000 0.00000 0.00002 0.00002 -0.00336 D95 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00086 D96 3.14108 0.00000 0.00000 -0.00000 -0.00000 3.14108 D97 3.13937 0.00000 0.00000 0.00001 0.00001 3.13938 D98 -0.00186 0.00000 0.00000 0.00001 0.00001 -0.00186 D99 0.00101 0.00000 -0.00000 -0.00000 -0.00000 0.00101 D100 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D101 -3.14094 0.00000 -0.00000 0.00000 0.00000 -3.14094 D102 0.00016 -0.00000 -0.00000 0.00000 0.00000 0.00017 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D105 -3.14072 -0.00000 0.00000 -0.00001 -0.00001 -3.14073 D106 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001042 0.000006 NO RMS Displacement 0.000176 0.000004 NO Predicted change in Energy=-4.131711D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176778 5.334063 7.729680 2 9 0 -0.350372 7.448818 1.367442 3 9 0 2.902267 10.173488 4.808712 4 8 0 2.670797 5.922637 5.014232 5 1 0 1.722569 5.726697 4.969668 6 7 0 5.256526 6.050143 1.667482 7 7 0 4.960287 8.130436 2.528214 8 7 0 4.756835 7.180524 3.485572 9 7 0 1.853547 7.720813 8.754263 10 7 0 -0.051148 9.151789 15.999366 11 6 0 5.255918 7.399816 1.464207 12 6 0 4.935229 5.952687 2.948804 13 6 0 4.377081 7.547798 4.835715 14 6 0 2.858321 7.325564 5.114078 15 6 0 1.977297 8.111075 4.077795 16 6 0 1.169424 7.414368 3.168804 17 6 0 0.428463 8.136921 2.240919 18 6 0 0.421582 9.535088 2.219839 19 6 0 1.247577 10.223405 3.098602 20 6 0 2.010500 9.506301 3.984039 21 6 0 2.502503 7.840450 6.461946 22 6 0 2.169860 7.117821 7.592185 23 6 0 1.760454 5.492681 9.363474 24 6 0 1.630366 6.842808 9.744723 25 6 0 1.271619 7.317412 11.095027 26 6 0 1.089019 6.424432 12.164638 27 6 0 0.748946 6.891413 13.427668 28 6 0 0.585898 8.270467 13.641369 29 6 0 0.768003 9.172721 12.578667 30 6 0 1.107557 8.695562 11.320500 31 6 0 0.234489 8.756567 14.942574 32 1 0 5.485286 7.855398 0.510539 33 1 0 4.821829 5.044087 3.520952 34 1 0 1.137597 6.332849 3.132794 35 1 0 -0.268091 10.037183 1.542000 36 1 0 2.501843 8.917388 6.586218 37 1 0 1.622115 4.614072 9.977559 38 1 0 1.213930 5.357030 12.023985 39 1 0 0.610586 6.195840 14.247407 40 1 0 0.642524 10.236749 12.744310 41 1 0 1.248421 9.386025 10.497855 42 1 0 4.628870 8.596353 4.972862 43 1 0 4.941899 6.938254 5.544313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164966 0.000000 3 F 5.698984 5.463133 0.000000 4 O 2.822080 4.975516 4.262106 0.000000 5 H 2.824558 4.498757 4.603427 0.969286 0.000000 6 N 6.837240 5.786503 5.693139 4.231191 4.847463 7 N 6.528619 5.478604 3.689197 4.036882 4.713966 8 N 5.298921 5.535523 3.761377 2.875870 3.677353 9 N 2.617408 7.713389 4.762647 4.229559 4.279814 10 N 9.376908 14.733732 11.618833 11.769010 11.684672 11 C 7.280425 5.607339 4.941521 4.633312 5.250918 12 C 5.554145 5.716353 5.040570 3.065052 3.802124 13 C 4.256405 5.864088 3.011652 2.363138 3.221922 14 C 3.357372 4.934388 2.864586 1.418921 1.966510 15 C 4.592151 3.633543 2.375575 2.479338 2.558433 16 C 5.113122 2.357089 3.647572 2.808022 2.529291 17 C 6.406178 1.357583 4.106199 4.197902 3.863931 18 C 7.147564 2.382229 3.641925 5.090914 4.874215 19 C 6.798232 3.639875 2.380119 4.918516 4.893556 20 C 5.609371 4.080874 1.385811 3.786811 3.916602 21 C 2.827582 5.852028 2.887224 2.408777 2.702432 22 C 1.789063 6.723731 4.197767 2.885350 3.002147 23 C 1.693449 8.498151 6.630200 4.464246 4.400196 24 C 2.575903 8.629566 6.088955 4.930189 4.904626 25 C 4.009807 9.862759 7.094642 6.393682 6.344584 26 C 4.694782 10.940779 8.452984 7.340445 7.256432 27 C 6.077098 12.123046 9.470756 8.684351 8.593153 28 C 6.789804 12.336976 9.327534 9.180774 9.108303 29 C 6.342919 11.397990 8.119657 8.450110 8.407327 30 C 5.033577 10.136236 6.914379 7.064124 7.037433 31 C 8.216560 13.650512 10.574492 10.608428 10.528691 32 H 8.331827 5.912232 5.524473 5.651562 6.210735 33 H 4.979334 6.096884 5.626170 2.762004 3.488574 34 H 4.817554 2.564352 4.546787 2.461460 2.020822 35 H 8.147644 2.595549 4.554246 6.133755 5.855931 36 H 3.775366 6.125965 2.213065 3.386476 3.660739 37 H 2.424665 9.276885 7.698239 5.238960 5.130984 38 H 4.400984 10.971988 8.837925 7.181853 7.082284 39 H 6.758431 12.976397 10.495830 9.464177 9.355909 40 H 7.178912 11.755489 8.251313 9.081826 9.052740 41 H 4.994300 9.469601 5.976760 6.639904 6.646529 42 H 4.924971 6.253698 2.344240 3.314289 4.084302 43 H 3.872358 6.761291 3.894605 2.543692 3.487431 6 7 8 9 10 6 N 0.000000 7 N 2.270734 0.000000 8 N 2.198386 1.363913 0.000000 9 N 8.037031 6.970173 6.039876 0.000000 10 N 15.594695 14.409358 13.549821 7.626734 0.000000 11 C 1.364895 1.324127 2.093583 8.051340 15.572579 12 C 1.324581 2.218132 1.351860 6.806349 14.332320 13 C 3.613045 2.450338 1.449825 4.664029 12.116480 14 C 4.388293 3.428232 2.505479 3.796938 11.414447 15 C 4.561841 3.361519 2.990399 4.694356 12.137609 16 C 4.562837 3.910723 3.608953 5.635538 13.005066 17 C 5.290904 4.540927 4.604201 6.680394 13.804161 18 C 5.985535 4.761092 5.093179 6.931149 13.792961 19 C 5.961199 4.300010 4.660876 6.214231 13.010179 20 C 5.277135 3.565625 3.633190 5.095845 12.196071 21 C 5.811775 4.647477 3.791612 2.385409 9.960077 22 C 6.765319 5.869896 4.853931 1.346877 8.930319 23 C 8.471220 7.994839 6.810054 2.311791 7.791409 24 C 8.889273 8.051357 7.004701 1.342279 6.876005 25 C 10.313295 9.362562 8.370739 2.445516 5.400666 26 C 11.300376 10.524155 9.452552 3.727702 4.841859 27 C 12.622519 11.750263 10.723434 4.873270 3.516117 28 C 13.042951 11.943914 11.032901 5.078667 2.596673 29 C 12.204560 10.939525 10.127389 4.232317 3.517475 30 C 10.834802 9.615986 8.774889 2.844681 4.841749 31 C 14.449001 13.298178 12.417666 6.479917 1.163873 32 H 2.156338 2.102922 3.136386 9.009252 16.499591 33 H 2.153244 3.245034 2.137717 6.585066 14.011778 34 H 4.380940 4.267294 3.733884 5.834376 13.225287 35 H 6.814222 5.651924 6.098185 7.866617 14.486077 36 H 6.324819 4.809432 4.209002 2.559785 9.756027 37 H 9.183062 8.888248 7.652388 3.346917 7.723525 38 H 11.139126 10.578120 9.422409 4.085053 5.639528 39 H 13.411208 12.649191 11.574890 5.834820 3.499270 40 H 12.708768 11.289298 10.582641 4.870008 3.500530 41 H 10.255169 8.880857 8.145263 2.485804 5.657771 42 H 4.219321 2.510621 2.057420 4.771581 11.991451 43 H 3.989680 3.243221 2.081191 4.522621 11.795694 11 12 13 14 15 11 C 0.000000 12 C 2.097868 0.000000 13 C 3.487309 2.533050 0.000000 14 C 4.367556 3.299508 1.559970 0.000000 15 C 4.252774 3.831791 2.578893 1.570705 0.000000 16 C 4.427787 4.045516 3.617383 2.577664 1.401543 17 C 4.944788 5.057957 4.761473 3.849358 2.402846 18 C 5.338649 5.808442 5.141800 4.381360 2.810705 19 C 5.168239 5.644488 4.468806 3.879964 2.439928 20 C 4.617312 4.717407 3.187756 2.598347 1.398767 21 C 5.723010 4.671613 2.498862 1.486089 2.456268 22 C 6.866978 5.528634 3.557363 2.580339 3.657126 23 C 8.846120 7.172084 5.618793 4.756273 5.902661 24 C 9.056590 7.609136 5.669198 4.814955 5.817468 25 C 10.422769 9.035788 6.991134 6.187846 7.097142 26 C 11.524480 9.997374 8.110882 7.324811 8.308480 27 C 12.794361 11.323108 9.349645 8.587999 9.508762 28 C 13.070975 11.773688 9.614304 8.875327 9.665575 29 C 12.116757 10.975822 8.695925 7.968783 8.651839 30 C 10.771925 9.605193 7.352522 6.592552 7.318118 31 C 14.447210 13.183672 10.989576 10.272857 11.022589 32 H 1.081502 3.141338 4.475476 5.326748 5.009657 33 H 3.157229 1.079707 2.862686 3.405664 4.219935 34 H 4.569810 3.821045 3.856203 2.805684 2.181791 35 H 6.121799 6.762895 6.214758 5.466907 3.896398 36 H 6.010237 5.285982 2.908015 2.197311 2.686536 37 H 9.666543 7.884924 6.529559 5.703844 6.867489 38 H 11.489976 9.826586 8.153294 7.370614 8.444491 39 H 13.654262 12.100417 10.227131 9.473451 10.438249 40 H 12.512885 11.520956 9.150040 8.461984 9.022671 41 H 10.080270 9.075711 6.725133 5.985175 6.585889 42 H 3.759726 3.343596 1.087048 2.183963 2.840331 43 H 4.118120 2.776338 1.092096 2.162501 3.509281 16 17 18 19 20 16 C 0.000000 17 C 1.389992 0.000000 18 C 2.440749 1.398343 0.000000 19 C 2.811001 2.399997 1.388623 0.000000 20 C 2.397541 2.723328 2.374425 1.371236 0.000000 21 C 3.578187 4.712388 5.019711 4.308757 3.026078 22 C 4.544790 5.719011 6.145060 5.539634 4.330006 23 C 6.512767 7.713430 8.316559 7.867109 6.716397 24 C 6.616786 7.708851 8.082909 7.466316 6.358001 25 C 7.927475 8.931839 9.187471 8.508124 7.476853 26 C 9.050495 10.092034 10.441297 9.831090 8.790292 27 C 10.280787 11.260434 11.520053 10.864640 9.879842 28 C 10.523688 11.402319 11.492502 10.742518 9.839755 29 C 9.581152 10.395057 10.370952 9.550160 8.690380 30 C 8.251996 9.122064 9.165010 8.363822 7.436146 31 C 11.886852 12.718240 12.747905 11.977380 11.126805 32 H 5.087980 5.352096 5.602157 5.501246 5.183128 33 H 4.368329 5.523203 6.420604 6.307059 5.294277 34 H 1.082586 2.133774 3.405951 3.892260 3.399614 35 H 3.404717 2.141184 1.089593 2.180582 3.381918 36 H 3.963979 4.877464 4.875891 3.929673 2.712853 37 H 7.376024 8.584339 9.264983 8.883971 7.746420 38 H 9.091141 10.200644 10.686687 10.165884 9.082494 39 H 11.159415 12.163746 12.483938 11.871094 10.874540 40 H 9.996688 10.713371 10.550149 9.664675 8.896474 41 H 7.590037 8.391042 8.320543 7.446485 6.559346 42 H 4.076700 5.031701 5.114845 4.194436 2.943066 43 H 4.483447 5.720169 6.182956 5.515590 4.197907 21 22 23 24 25 21 C 0.000000 22 C 1.382131 0.000000 23 C 3.805459 2.438474 0.000000 24 C 3.540133 2.236091 1.408942 0.000000 25 C 4.822249 3.621681 2.562592 1.475557 0.000000 26 C 6.043488 4.749350 3.027459 2.514773 1.405284 27 C 7.245476 6.010251 4.415572 3.787261 2.428143 28 C 7.443279 6.358471 5.234125 4.279366 2.803994 29 C 6.495977 5.572506 4.986494 3.768740 2.428372 30 C 5.126660 4.185461 3.809813 2.487790 1.406077 31 C 8.826336 7.775562 6.641376 5.712145 4.236794 32 H 6.657061 7.854029 9.890968 10.057628 11.405078 33 H 4.674223 5.282826 6.611226 7.221922 8.668253 34 H 3.901164 4.644127 6.317848 6.649849 8.023994 35 H 6.058687 7.146399 9.270542 9.005156 10.051278 36 H 1.084085 2.088211 4.471177 3.878080 4.939912 37 H 4.852230 3.501255 1.080829 2.240880 2.946120 38 H 6.226080 4.863644 2.719450 2.752452 2.170112 39 H 8.179089 6.897344 5.066501 4.661833 3.410629 40 H 6.976379 6.213280 5.931779 4.635966 3.411513 41 H 4.500009 3.799568 4.087435 2.679746 2.153210 42 H 2.703738 3.885054 6.094101 5.902254 7.098432 43 H 2.758018 3.451120 5.176608 5.349655 6.665219 26 27 28 29 30 26 C 0.000000 27 C 1.388872 0.000000 28 C 2.416963 1.405006 0.000000 29 C 2.797778 2.434242 1.405901 0.000000 30 C 2.423003 2.797090 2.416457 1.387791 0.000000 31 C 3.726393 2.457316 1.432800 2.458836 3.726310 32 H 12.537657 13.791824 14.021232 13.024124 11.692974 33 H 9.515909 10.869407 11.435710 10.748084 9.378807 34 H 9.032439 10.317339 10.699948 9.870461 8.521845 35 H 11.301953 12.336910 12.257459 11.118849 9.965511 36 H 6.271337 7.347289 7.339244 6.243464 4.940310 37 H 2.888755 4.225158 5.278870 5.317570 4.327449 38 H 1.083851 2.130931 3.390939 3.881497 3.413502 39 H 2.149204 1.083945 2.161474 3.416328 3.881027 40 H 3.881898 3.416076 2.161986 1.084129 2.149127 41 H 3.402147 3.880254 3.400747 2.146178 1.083202 42 H 8.304784 9.457504 9.570519 8.549080 7.259615 43 H 7.677070 8.929185 9.290417 8.479174 7.152248 31 32 33 34 35 31 C 0.000000 32 H 15.383972 0.000000 33 H 12.856113 4.172078 0.000000 34 H 12.089703 5.300639 3.922389 0.000000 35 H 13.471004 6.239025 7.399631 4.269505 0.000000 36 H 8.659991 6.851469 5.457165 4.524063 5.862645 37 H 6.613406 10.726358 7.218785 7.073879 10.204982 38 H 4.586318 12.531790 9.242101 8.944905 11.574637 39 H 2.679930 14.670323 11.580930 11.127944 13.302457 40 H 2.681380 13.371174 11.379835 10.385893 11.241031 41 H 4.602152 10.956291 8.960961 7.973600 9.106654 42 H 10.896395 4.603779 3.842377 4.549537 6.150369 43 H 10.667393 5.145415 2.774216 4.544740 7.264012 36 37 38 39 40 36 H 0.000000 37 H 5.549202 0.000000 38 H 6.626023 2.215053 0.000000 39 H 8.347304 4.664416 2.451781 0.000000 40 H 6.566572 6.342633 4.965584 4.311527 0.000000 41 H 4.134198 4.814757 4.308487 4.964197 2.477378 42 H 2.688909 7.067258 8.477816 10.388756 8.886915 43 H 3.310047 6.006369 7.640954 9.749631 9.011362 41 42 43 41 H 0.000000 42 H 6.525072 0.000000 43 H 6.646122 1.781526 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): 0.3099595 0.0578094 0.0546214 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7225981313 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41437.chk" B after Tr= 0.000264 -0.000147 0.000079 Rot= 1.000000 0.000002 -0.000001 -0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 635. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2176 1873. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 635. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2501 1745. Error on total polarization charges = 0.01040 SCF Done: E(RB3LYP) = -1754.75204974 A.U. after 6 cycles NFock= 6 Conv=0.61D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000512 0.000001306 -0.000001205 2 9 -0.000001319 0.000001581 -0.000000378 3 9 -0.000001505 -0.000001054 -0.000001771 4 8 -0.000001089 0.000001289 0.000000839 5 1 -0.000001069 0.000000543 -0.000000674 6 7 -0.000001287 0.000000095 -0.000001143 7 7 -0.000000823 0.000000353 0.000000639 8 7 0.000000642 -0.000000641 -0.000001361 9 7 -0.000000113 0.000000850 0.000001650 10 7 0.000001687 -0.000000616 0.000000427 11 6 -0.000000210 -0.000002271 -0.000000153 12 6 -0.000002427 -0.000000558 0.000000608 13 6 0.000001241 -0.000000044 -0.000000213 14 6 -0.000001757 -0.000002607 0.000000345 15 6 -0.000001495 0.000002868 -0.000002565 16 6 -0.000000170 -0.000000280 0.000001073 17 6 0.000001018 0.000002985 0.000001897 18 6 -0.000000353 0.000001590 -0.000000095 19 6 -0.000000136 0.000001227 -0.000000502 20 6 0.000005028 0.000000975 0.000004176 21 6 0.000000816 0.000000592 0.000000188 22 6 -0.000000134 -0.000003160 -0.000001489 23 6 -0.000001649 -0.000001007 0.000000628 24 6 0.000000623 0.000000156 -0.000001276 25 6 0.000000366 -0.000000287 -0.000000356 26 6 -0.000000430 -0.000000537 0.000001149 27 6 0.000000543 -0.000001431 -0.000000638 28 6 0.000000997 -0.000000117 0.000000155 29 6 0.000001337 -0.000000499 0.000000365 30 6 0.000000937 0.000000231 0.000000539 31 6 0.000001389 -0.000000440 0.000000435 32 1 -0.000000527 -0.000000356 -0.000000077 33 1 -0.000001281 -0.000000854 -0.000001271 34 1 -0.000000981 0.000001387 -0.000000796 35 1 0.000001393 0.000002658 0.000000891 36 1 0.000000570 -0.000000300 0.000000633 37 1 -0.000001120 -0.000000024 -0.000000614 38 1 -0.000000635 -0.000000296 -0.000000376 39 1 0.000000030 -0.000000608 -0.000000118 40 1 0.000001914 -0.000000254 0.000000571 41 1 0.000001224 -0.000000268 0.000000596 42 1 -0.000000243 -0.000001040 -0.000000077 43 1 -0.000000491 -0.000001135 -0.000000656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005028 RMS 0.000001239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003495 RMS 0.000000453 Search for a local minimum. Step number 23 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -4.80D-10 DEPred=-4.13D-10 R= 1.16D+00 Trust test= 1.16D+00 RLast= 6.39D-04 DXMaxT set to 1.34D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00041 0.00268 0.00320 0.00726 0.00977 Eigenvalues --- 0.01180 0.01484 0.01495 0.01606 0.01733 Eigenvalues --- 0.01752 0.01768 0.01950 0.02016 0.02018 Eigenvalues --- 0.02063 0.02083 0.02088 0.02098 0.02127 Eigenvalues --- 0.02130 0.02159 0.02163 0.02166 0.02241 Eigenvalues --- 0.02268 0.02312 0.02366 0.02413 0.02457 Eigenvalues --- 0.02502 0.03728 0.04007 0.04759 0.05007 Eigenvalues --- 0.05482 0.06483 0.06811 0.07068 0.07456 Eigenvalues --- 0.07877 0.08263 0.09466 0.12247 0.12966 Eigenvalues --- 0.14782 0.15774 0.15887 0.15979 0.16000 Eigenvalues --- 0.16002 0.16007 0.16017 0.16058 0.16128 Eigenvalues --- 0.16394 0.17457 0.19340 0.21348 0.22037 Eigenvalues --- 0.22570 0.22936 0.23207 0.23718 0.23881 Eigenvalues --- 0.23966 0.24069 0.24222 0.24878 0.24968 Eigenvalues --- 0.25030 0.25181 0.25476 0.25786 0.25807 Eigenvalues --- 0.26589 0.28222 0.31236 0.33132 0.33853 Eigenvalues --- 0.34413 0.34700 0.35024 0.35172 0.35303 Eigenvalues --- 0.35384 0.35401 0.35507 0.35582 0.35756 Eigenvalues --- 0.35913 0.36009 0.36328 0.37837 0.38731 Eigenvalues --- 0.39086 0.39709 0.40933 0.41312 0.41896 Eigenvalues --- 0.42449 0.42712 0.44649 0.44793 0.45053 Eigenvalues --- 0.45738 0.46087 0.46128 0.46681 0.47691 Eigenvalues --- 0.48368 0.49592 0.50561 0.50598 0.51177 Eigenvalues --- 0.52703 0.53258 0.53972 0.54873 0.57905 Eigenvalues --- 0.58861 0.65212 1.26114 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.63516164D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.84810 0.15190 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007072 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 3.38084 -0.00000 0.00000 -0.00001 -0.00001 3.38083 R2 3.20015 0.00000 0.00000 0.00000 0.00000 3.20016 R3 2.56546 0.00000 -0.00000 0.00000 0.00000 2.56546 R4 2.61880 -0.00000 0.00000 -0.00001 -0.00001 2.61879 R5 1.83169 -0.00000 -0.00000 0.00000 0.00000 1.83169 R6 2.68137 -0.00000 -0.00000 0.00000 -0.00000 2.68137 R7 2.57928 -0.00000 0.00000 -0.00000 -0.00000 2.57928 R8 2.50309 0.00000 -0.00000 0.00000 0.00000 2.50310 R9 2.57742 -0.00000 -0.00000 -0.00000 -0.00000 2.57742 R10 2.50224 0.00000 0.00000 0.00000 0.00000 2.50224 R11 2.55465 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R12 2.73977 -0.00000 -0.00000 0.00000 0.00000 2.73977 R13 2.54523 0.00000 -0.00000 0.00000 0.00000 2.54523 R14 2.53654 -0.00000 0.00000 -0.00000 -0.00000 2.53654 R15 2.19940 -0.00000 0.00000 -0.00000 -0.00000 2.19940 R16 2.04374 -0.00000 -0.00000 0.00000 0.00000 2.04374 R17 2.04035 -0.00000 -0.00000 -0.00000 -0.00000 2.04035 R18 2.94792 0.00000 -0.00000 0.00001 0.00001 2.94792 R19 2.05422 -0.00000 -0.00000 0.00000 0.00000 2.05422 R20 2.06376 -0.00000 -0.00000 0.00000 0.00000 2.06376 R21 2.96820 0.00000 0.00000 -0.00000 0.00000 2.96820 R22 2.80830 -0.00000 0.00000 -0.00000 -0.00000 2.80830 R23 2.64853 -0.00000 -0.00000 0.00000 0.00000 2.64853 R24 2.64329 -0.00000 -0.00000 -0.00000 -0.00000 2.64329 R25 2.62670 -0.00000 -0.00000 0.00000 0.00000 2.62671 R26 2.04579 -0.00000 -0.00000 0.00000 -0.00000 2.04579 R27 2.64248 -0.00000 0.00000 -0.00000 -0.00000 2.64248 R28 2.62412 -0.00000 -0.00000 -0.00000 -0.00000 2.62412 R29 2.05903 -0.00000 -0.00000 -0.00000 -0.00000 2.05903 R30 2.59126 0.00000 -0.00000 0.00001 0.00000 2.59127 R31 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R32 2.04862 -0.00000 -0.00000 0.00000 0.00000 2.04862 R33 2.66251 0.00000 -0.00000 0.00000 0.00000 2.66252 R34 2.04247 -0.00000 -0.00000 -0.00000 -0.00000 2.04247 R35 2.78840 0.00000 0.00000 -0.00000 -0.00000 2.78840 R36 2.65560 0.00000 -0.00000 0.00000 0.00000 2.65560 R37 2.65710 0.00000 -0.00000 0.00000 0.00000 2.65710 R38 2.62459 -0.00000 0.00000 -0.00000 -0.00000 2.62459 R39 2.04818 -0.00000 -0.00000 0.00000 0.00000 2.04818 R40 2.65508 0.00000 0.00000 0.00000 0.00000 2.65508 R41 2.04836 -0.00000 -0.00000 0.00000 0.00000 2.04836 R42 2.65677 -0.00000 0.00000 -0.00000 -0.00000 2.65677 R43 2.70760 -0.00000 -0.00000 0.00000 0.00000 2.70760 R44 2.62254 -0.00000 -0.00000 0.00000 0.00000 2.62254 R45 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 R46 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 A1 1.55060 0.00000 -0.00000 0.00000 0.00000 1.55060 A2 1.90964 0.00000 0.00000 -0.00000 -0.00000 1.90963 A3 1.78924 -0.00000 0.00000 -0.00000 -0.00000 1.78924 A4 1.78549 -0.00000 -0.00000 -0.00000 -0.00000 1.78548 A5 1.91153 0.00000 0.00000 0.00000 0.00000 1.91153 A6 2.11332 -0.00000 0.00000 -0.00000 -0.00000 2.11332 A7 2.25804 -0.00000 -0.00000 0.00000 0.00000 2.25804 A8 1.96368 -0.00000 -0.00000 -0.00000 -0.00000 1.96368 A9 2.01091 0.00000 -0.00000 0.00000 0.00000 2.01092 A10 2.15051 -0.00000 0.00000 -0.00000 -0.00000 2.15051 A11 2.12174 -0.00000 -0.00000 -0.00000 -0.00000 2.12174 A12 1.92759 -0.00000 -0.00000 -0.00000 -0.00000 1.92759 A13 2.21429 -0.00000 0.00000 -0.00000 -0.00000 2.21429 A14 2.14130 0.00000 -0.00000 0.00001 0.00001 2.14130 A15 1.96611 -0.00000 0.00000 -0.00000 -0.00000 1.96611 A16 1.87672 0.00000 0.00000 -0.00000 -0.00000 1.87672 A17 1.90432 -0.00000 -0.00000 0.00000 0.00000 1.90432 A18 1.91815 -0.00000 0.00000 -0.00001 -0.00000 1.91815 A19 1.88413 0.00000 -0.00000 0.00000 0.00000 1.88413 A20 1.91423 0.00000 -0.00000 0.00000 0.00000 1.91423 A21 1.83068 0.00000 -0.00000 0.00000 0.00000 1.83068 A22 1.95402 0.00000 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2.04386 A41 2.08347 -0.00000 0.00000 -0.00000 -0.00000 2.08347 A42 2.15521 -0.00000 0.00000 -0.00001 -0.00001 2.15521 A43 2.23721 -0.00000 -0.00000 -0.00000 -0.00000 2.23720 A44 2.03566 0.00000 -0.00000 0.00001 0.00001 2.03567 A45 2.01031 0.00000 0.00000 -0.00000 -0.00000 2.01031 A46 1.96164 0.00000 -0.00000 0.00000 0.00000 1.96164 A47 2.19346 0.00000 -0.00000 0.00000 0.00000 2.19346 A48 2.12704 -0.00000 0.00000 -0.00000 -0.00000 2.12704 A49 1.95359 -0.00000 -0.00000 -0.00000 -0.00000 1.95359 A50 2.09841 0.00000 0.00000 0.00000 0.00000 2.09841 A51 2.23117 0.00000 -0.00000 -0.00000 -0.00000 2.23117 A52 1.99521 0.00000 0.00000 0.00000 0.00000 1.99521 A53 2.10052 -0.00000 0.00000 -0.00000 0.00000 2.10052 A54 2.18743 -0.00000 -0.00000 -0.00000 -0.00000 2.18742 A55 2.12202 -0.00000 -0.00000 -0.00000 -0.00000 2.12202 A56 2.08331 0.00000 -0.00000 0.00000 0.00000 2.08331 A57 2.07786 -0.00000 0.00000 -0.00000 0.00000 2.07786 A58 2.10637 0.00000 -0.00000 0.00000 0.00000 2.10637 A59 2.10837 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0.00169 D4 3.13769 -0.00000 -0.00000 -0.00000 -0.00001 3.13768 D5 -2.91229 0.00000 -0.00000 0.00002 0.00002 -2.91227 D6 -0.81139 -0.00000 -0.00000 0.00001 0.00001 -0.81138 D7 1.28436 0.00000 -0.00000 0.00004 0.00003 1.28439 D8 0.00206 -0.00000 -0.00000 0.00000 0.00000 0.00206 D9 3.13620 0.00000 0.00000 0.00000 0.00000 3.13620 D10 -0.00401 -0.00000 0.00000 -0.00001 -0.00001 -0.00402 D11 3.13781 0.00000 0.00000 0.00000 0.00000 3.13781 D12 -0.00318 -0.00000 -0.00000 -0.00001 -0.00001 -0.00319 D13 -3.12098 -0.00000 -0.00000 0.00000 0.00000 -3.12098 D14 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D15 -3.13359 0.00000 -0.00000 0.00000 0.00000 -3.13359 D16 0.00477 0.00000 -0.00000 0.00001 0.00001 0.00478 D17 -3.13704 0.00000 -0.00000 0.00000 0.00000 -3.13704 D18 3.12000 -0.00000 0.00000 -0.00000 -0.00000 3.12000 D19 -0.02181 -0.00000 0.00000 -0.00001 -0.00001 -0.02182 D20 1.78871 -0.00000 -0.00001 0.00005 0.00004 1.78875 D21 -0.32731 0.00000 -0.00001 0.00006 0.00005 -0.32726 D22 -2.40234 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-0.00002 -0.00001 -3.12848 D41 2.00101 0.00000 0.00000 -0.00001 -0.00001 2.00100 D42 -1.09006 0.00000 0.00000 -0.00002 -0.00001 -1.09007 D43 -2.18440 -0.00000 0.00000 -0.00002 -0.00002 -2.18442 D44 1.00771 -0.00000 0.00000 -0.00002 -0.00002 1.00769 D45 0.12734 -0.00000 -0.00000 0.00001 0.00001 0.12736 D46 -3.01582 -0.00000 -0.00000 0.00000 0.00000 -3.01582 D47 -1.90376 -0.00000 -0.00000 0.00002 0.00002 -1.90374 D48 1.23626 -0.00000 -0.00000 0.00001 0.00001 1.23627 D49 2.27379 0.00000 -0.00000 0.00003 0.00002 2.27381 D50 -0.86938 0.00000 -0.00000 0.00002 0.00001 -0.86936 D51 -3.11221 -0.00000 0.00000 -0.00000 -0.00000 -3.11222 D52 -0.02215 -0.00000 0.00000 -0.00001 -0.00001 -0.02217 D53 -0.01905 -0.00000 0.00000 -0.00000 -0.00000 -0.01905 D54 3.07101 -0.00000 0.00000 -0.00001 -0.00001 3.07100 D55 0.04804 -0.00000 -0.00000 -0.00000 -0.00001 0.04804 D56 -3.13254 -0.00000 -0.00000 0.00000 0.00000 -3.13254 D57 -3.04418 -0.00000 -0.00000 -0.00000 -0.00001 -3.04419 D58 0.05842 -0.00000 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0.00001 0.00001 3.13673 D77 -3.13169 -0.00000 0.00000 0.00000 0.00001 -3.13168 D78 0.00125 -0.00000 0.00000 0.00000 0.00001 0.00126 D79 -3.09285 -0.00000 0.00004 0.00003 0.00008 -3.09277 D80 0.04889 -0.00000 0.00004 0.00003 0.00008 0.04897 D81 0.05788 0.00000 0.00005 0.00004 0.00008 0.05796 D82 -3.08357 0.00000 0.00005 0.00003 0.00008 -3.08349 D83 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D84 0.00631 0.00000 0.00000 0.00000 0.00001 0.00632 D85 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D86 -3.13543 0.00000 0.00000 0.00000 0.00001 -3.13542 D87 3.13957 -0.00000 -0.00000 0.00000 -0.00000 3.13957 D88 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D89 -0.00188 -0.00000 -0.00000 -0.00000 -0.00000 -0.00188 D90 3.14085 0.00000 -0.00000 -0.00000 -0.00000 3.14085 D91 -0.00066 0.00000 -0.00000 0.00000 -0.00000 -0.00066 D92 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D93 3.13688 0.00000 -0.00000 -0.00000 -0.00001 3.13687 D94 -0.00336 0.00000 -0.00000 -0.00000 -0.00000 -0.00337 D95 -0.00086 -0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D96 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D97 3.13938 -0.00000 -0.00000 -0.00000 -0.00000 3.13938 D98 -0.00186 -0.00000 -0.00000 -0.00000 -0.00000 -0.00186 D99 0.00101 -0.00000 0.00000 -0.00000 0.00000 0.00101 D100 -3.14107 -0.00000 0.00000 -0.00000 0.00000 -3.14107 D101 -3.14094 -0.00000 -0.00000 -0.00000 -0.00000 -3.14094 D102 0.00017 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.14073 0.00000 0.00000 0.00000 0.00000 -3.14073 D106 -0.00028 -0.00000 0.00000 0.00000 0.00000 -0.00028 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000353 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-1.612352D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176704 5.334064 7.729673 2 9 0 -0.350292 7.448808 1.367342 3 9 0 2.902231 10.173487 4.808711 4 8 0 2.670742 5.922633 5.014245 5 1 0 1.722511 5.726705 4.969648 6 7 0 5.256497 6.050174 1.667495 7 7 0 4.960345 8.130456 2.528283 8 7 0 4.756820 7.180525 3.485606 9 7 0 1.853521 7.720816 8.754269 10 7 0 -0.051059 9.151782 15.999405 11 6 0 5.255967 7.399852 1.464263 12 6 0 4.935155 5.952695 2.948805 13 6 0 4.377047 7.547781 4.835750 14 6 0 2.858276 7.325558 5.114083 15 6 0 1.977290 8.111071 4.077768 16 6 0 1.169446 7.414362 3.168753 17 6 0 0.428515 8.136915 2.240843 18 6 0 0.421639 9.535080 2.219753 19 6 0 1.247605 10.223397 3.098544 20 6 0 2.010501 9.506297 3.984012 21 6 0 2.502454 7.840449 6.461946 22 6 0 2.169812 7.117820 7.592185 23 6 0 1.760395 5.492682 9.363472 24 6 0 1.630340 6.842812 9.744728 25 6 0 1.271618 7.317415 11.095038 26 6 0 1.089109 6.424438 12.164668 27 6 0 0.749060 6.891415 13.427705 28 6 0 0.585945 8.270463 13.641394 29 6 0 0.767959 9.172714 12.578676 30 6 0 1.107491 8.695559 11.320501 31 6 0 0.234560 8.756561 14.942608 32 1 0 5.485386 7.855451 0.510615 33 1 0 4.821691 5.044081 3.520918 34 1 0 1.137622 6.332843 3.132733 35 1 0 -0.268000 10.037180 1.541884 36 1 0 2.501798 8.917387 6.586224 37 1 0 1.622041 4.614075 9.977556 38 1 0 1.214081 5.357042 12.024022 39 1 0 0.610773 6.195844 14.247458 40 1 0 0.642428 10.236737 12.744310 41 1 0 1.248286 9.386020 10.497843 42 1 0 4.628839 8.596333 4.972913 43 1 0 4.941850 6.938223 5.544348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164991 0.000000 3 F 5.698984 5.463131 0.000000 4 O 2.822062 4.975515 4.262111 0.000000 5 H 2.824570 4.498750 4.603424 0.969287 0.000000 6 N 6.837246 5.786393 5.693111 4.231209 4.847463 7 N 6.528623 5.478621 3.689195 4.036926 4.714005 8 N 5.298917 5.535486 3.761373 2.875892 3.677364 9 N 2.617409 7.713460 4.762647 4.229550 4.279836 10 N 9.376906 14.733870 11.618839 11.769000 11.684702 11 C 7.280433 5.607310 4.941503 4.633351 5.250948 12 C 5.554139 5.716233 5.040547 3.065047 3.802100 13 C 4.256388 5.864075 3.011668 2.363143 3.221926 14 C 3.357365 4.934386 2.864591 1.418921 1.966509 15 C 4.592161 3.633543 2.375574 2.479340 2.558430 16 C 5.113140 2.357089 3.647572 2.808021 2.529286 17 C 6.406199 1.357584 4.106196 4.197902 3.863925 18 C 7.147588 2.382229 3.641923 5.090916 4.874209 19 C 6.798246 3.639873 2.380116 4.918516 4.893547 20 C 5.609379 4.080877 1.385805 3.786812 3.916597 21 C 2.827580 5.852053 2.887225 2.408771 2.702440 22 C 1.789059 6.723774 4.197769 2.885339 3.002163 23 C 1.693450 8.498206 6.630201 4.464232 4.400215 24 C 2.575904 8.629642 6.088954 4.930176 4.904649 25 C 4.009806 9.862855 7.094642 6.393670 6.344609 26 C 4.694780 10.940907 8.452980 7.340430 7.256469 27 C 6.077094 12.123185 9.470754 8.684337 8.593188 28 C 6.789802 12.337099 9.327538 9.180762 9.108330 29 C 6.342919 11.398085 8.119668 8.450102 8.407345 30 C 5.033578 10.136315 6.914388 7.064116 7.037448 31 C 8.216559 13.650645 10.574498 10.608418 10.528721 32 H 8.331840 5.912231 5.524456 5.651609 6.210778 33 H 4.979323 6.096721 5.626148 2.761967 3.488511 34 H 4.817584 2.564345 4.546790 2.461466 2.020831 35 H 8.147675 2.595555 4.554240 6.133758 5.855928 36 H 3.775362 6.125999 2.213071 3.386475 3.660745 37 H 2.424668 9.276938 7.698240 5.238946 5.131002 38 H 4.400978 10.972127 8.837913 7.181833 7.082326 39 H 6.758427 12.976554 10.495826 9.464161 9.355951 40 H 7.178913 11.755571 8.251330 9.081820 9.052753 41 H 4.994304 9.469650 5.976776 6.639900 6.646534 42 H 4.924945 6.253694 2.344260 3.314291 4.084301 43 H 3.872338 6.761275 3.894629 2.543691 3.487434 6 7 8 9 10 6 N 0.000000 7 N 2.270735 0.000000 8 N 2.198385 1.363913 0.000000 9 N 8.037018 6.970154 6.039856 0.000000 10 N 15.594671 14.409316 13.549787 7.626735 0.000000 11 C 1.364894 1.324128 2.093581 8.051325 15.572545 12 C 1.324582 2.218133 1.351860 6.806330 14.332294 13 C 3.613046 2.450337 1.449825 4.664002 12.116441 14 C 4.388284 3.428252 2.505482 3.796935 11.414446 15 C 4.561788 3.361532 2.990378 4.694388 12.137657 16 C 4.562758 3.910742 3.608923 5.635589 13.005149 17 C 5.290806 4.540941 4.604166 6.680456 13.804274 18 C 5.985434 4.761094 5.093144 6.931215 13.793084 19 C 5.961116 4.300004 4.660845 6.214279 13.010269 20 C 5.277075 3.565622 3.633166 5.095875 12.196122 21 C 5.811764 4.647476 3.791605 2.385408 9.960078 22 C 6.765312 5.869890 4.853919 1.346879 8.930320 23 C 8.471221 7.994831 6.810043 2.311792 7.791405 24 C 8.889262 8.051337 7.004680 1.342278 6.876004 25 C 10.313279 9.362533 8.370712 2.445515 5.400666 26 C 11.300346 10.524109 9.452507 3.727700 4.841859 27 C 12.622488 11.750214 10.723388 4.873269 3.516119 28 C 13.042930 11.943878 11.032869 5.078667 2.596673 29 C 12.204552 10.939506 10.127376 4.232321 3.517473 30 C 10.834797 9.615972 8.774879 2.844685 4.841748 31 C 14.448979 13.298139 12.417633 6.479918 1.163872 32 H 2.156337 2.102922 3.136384 9.009239 16.499555 33 H 2.153243 3.245036 2.137720 6.585051 14.011764 34 H 4.380862 4.267316 3.733856 5.834437 13.225379 35 H 6.814107 5.651917 6.098143 7.866695 14.486232 36 H 6.324806 4.809428 4.208996 2.559778 9.756024 37 H 9.183069 8.888243 7.652380 3.346917 7.723517 38 H 11.139085 10.578061 9.422348 4.085046 5.639531 39 H 13.411169 12.649133 11.574833 5.834818 3.499272 40 H 12.708768 11.289288 10.582640 4.870014 3.500527 41 H 10.255177 8.880861 8.145273 2.485812 5.657769 42 H 4.219320 2.510607 2.057419 4.771538 11.991393 43 H 3.989690 3.243210 2.081193 4.522589 11.795643 11 12 13 14 15 11 C 0.000000 12 C 2.097867 0.000000 13 C 3.487307 2.533051 0.000000 14 C 4.367565 3.299486 1.559973 0.000000 15 C 4.252760 3.831725 2.578889 1.570706 0.000000 16 C 4.427770 4.045419 3.617372 2.577662 1.401543 17 C 4.944758 5.057849 4.761463 3.849357 2.402845 18 C 5.338604 5.808342 5.141795 4.381363 2.810707 19 C 5.168195 5.644408 4.468804 3.879965 2.439926 20 C 4.617282 4.717345 3.187755 2.598347 1.398767 21 C 5.723006 4.671597 2.498853 1.486088 2.456286 22 C 6.866973 5.528618 3.557343 2.580335 3.657149 23 C 8.846119 7.172076 5.618769 4.756268 5.902683 24 C 9.056576 7.609119 5.669166 4.814950 5.817499 25 C 10.422747 9.035767 6.991097 6.187841 7.097179 26 C 11.524444 9.997337 8.110824 7.324802 8.308523 27 C 12.794321 11.323071 9.349588 8.587991 9.508808 28 C 13.070945 11.773664 9.614265 8.875324 9.665620 29 C 12.116741 10.975813 8.695908 7.968786 8.651878 30 C 10.771914 9.605187 7.352509 6.592555 7.318153 31 C 14.447178 13.183648 10.989537 10.272855 11.022636 32 H 1.081502 3.141338 4.475474 5.326763 5.009657 33 H 3.157227 1.079707 2.862692 3.405629 4.219849 34 H 4.569799 3.820943 3.856192 2.805688 2.181795 35 H 6.121742 6.762785 6.214750 5.466910 3.896399 36 H 6.010228 5.285966 2.908012 2.197315 2.686560 37 H 9.666547 7.884921 6.529537 5.703840 6.867509 38 H 11.489927 9.826534 8.153217 7.370596 8.444532 39 H 13.654214 12.100371 10.227062 9.473440 10.438298 40 H 12.512878 11.520957 9.150038 8.461993 9.022709 41 H 10.080274 9.075720 6.725144 5.985185 6.585917 42 H 3.759718 3.343600 1.087048 2.183962 2.840331 43 H 4.118115 2.776357 1.092096 2.162507 3.509280 16 17 18 19 20 16 C 0.000000 17 C 1.389993 0.000000 18 C 2.440751 1.398341 0.000000 19 C 2.810999 2.399992 1.388623 0.000000 20 C 2.397543 2.723329 2.374431 1.371239 0.000000 21 C 3.578209 4.712412 5.019738 4.308777 3.026091 22 C 4.544824 5.719050 6.145103 5.539665 4.330025 23 C 6.512804 7.713476 8.316608 7.867143 6.716416 24 C 6.616838 7.708915 8.082977 7.466365 6.358029 25 C 7.927537 8.931918 9.187556 8.508186 7.476888 26 C 9.050574 10.092138 10.441405 9.831165 8.790333 27 C 10.280871 11.260546 11.520172 10.864724 9.879888 28 C 10.523764 11.402420 11.492613 10.742599 9.839801 29 C 9.581213 10.395137 10.371043 9.550230 8.690422 30 C 8.252048 9.122131 9.165086 8.363881 7.436182 31 C 11.886933 12.718349 12.748024 11.977467 11.126855 32 H 5.087985 5.352089 5.602129 5.501211 5.183107 33 H 4.368197 5.523062 6.420480 6.306964 5.294206 34 H 1.082586 2.133771 3.405949 3.892258 3.399618 35 H 3.404722 2.141187 1.089593 2.180579 3.381921 36 H 3.964008 4.877497 4.875928 3.929704 2.712876 37 H 7.376059 8.584383 9.265029 8.884002 7.746439 38 H 9.091224 10.200755 10.686798 10.165958 9.082531 39 H 11.159508 12.163872 12.484068 11.871185 10.874589 40 H 9.996742 10.713441 10.550231 9.664741 8.896516 41 H 7.590073 8.391086 8.320597 7.446531 6.559378 42 H 4.076696 5.031699 5.114848 4.194442 2.943069 43 H 4.483435 5.720158 6.182953 5.515593 4.197911 21 22 23 24 25 21 C 0.000000 22 C 1.382131 0.000000 23 C 3.805458 2.438473 0.000000 24 C 3.540130 2.236090 1.408943 0.000000 25 C 4.822247 3.621680 2.562591 1.475556 0.000000 26 C 6.043481 4.749347 3.027457 2.514772 1.405285 27 C 7.245471 6.010248 4.415568 3.787260 2.428143 28 C 7.443279 6.358471 5.234121 4.279364 2.803994 29 C 6.495982 5.572510 4.986492 3.768740 2.428371 30 C 5.126664 4.185466 3.809812 2.487791 1.406077 31 C 8.826337 7.775563 6.641373 5.712144 4.236794 32 H 6.657060 7.854028 9.890971 10.057617 11.405057 33 H 4.674204 5.282809 6.611218 7.221908 8.668238 34 H 3.901193 4.644171 6.317897 6.649911 8.024067 35 H 6.058717 7.146449 9.270603 9.005239 10.051383 36 H 1.084085 2.088208 4.471173 3.878073 4.939904 37 H 4.852230 3.501255 1.080829 2.240880 2.946117 38 H 6.226067 4.863634 2.719446 2.752447 2.170112 39 H 8.179082 6.897340 5.066497 4.661831 3.410629 40 H 6.976388 6.213287 5.931777 4.635967 3.411513 41 H 4.500021 3.799577 4.087436 2.679749 2.153210 42 H 2.703719 3.885023 6.094065 5.902208 7.098379 43 H 2.758016 3.451099 5.176577 5.349616 6.665174 26 27 28 29 30 26 C 0.000000 27 C 1.388871 0.000000 28 C 2.416962 1.405007 0.000000 29 C 2.797778 2.434242 1.405901 0.000000 30 C 2.423003 2.797091 2.416457 1.387791 0.000000 31 C 3.726393 2.457318 1.432801 2.458836 3.726310 32 H 12.537623 13.791786 14.021203 13.024108 11.692962 33 H 9.515879 10.869378 11.435695 10.748084 9.378809 34 H 9.032530 10.317434 10.700032 9.870530 8.521906 35 H 11.302088 12.337058 12.257596 11.118961 9.965605 36 H 6.271325 7.347279 7.339239 6.243466 4.940311 37 H 2.888752 4.225151 5.278861 5.317562 4.327444 38 H 1.083851 2.130932 3.390940 3.881497 3.413502 39 H 2.149204 1.083945 2.161475 3.416328 3.881028 40 H 3.881898 3.416076 2.161986 1.084130 2.149127 41 H 3.402148 3.880255 3.400747 2.146178 1.083202 42 H 8.304707 9.457428 9.570463 8.549049 7.259588 43 H 7.676993 8.929109 9.290368 8.479155 7.152236 31 32 33 34 35 31 C 0.000000 32 H 15.383939 0.000000 33 H 12.856098 4.172076 0.000000 34 H 12.089792 5.300650 3.922240 0.000000 35 H 13.471153 6.238983 7.399498 4.269506 0.000000 36 H 8.659988 6.851461 5.457151 4.524096 5.862686 37 H 6.613398 10.726366 7.218784 7.073926 10.205042 38 H 4.586320 12.531745 9.242054 8.945002 11.574778 39 H 2.679932 14.670276 11.580892 11.128049 13.302621 40 H 2.681378 13.371165 11.379845 10.385954 11.241133 41 H 4.602151 10.956293 8.960978 7.973643 9.106719 42 H 10.896338 4.603768 3.842391 4.549533 6.150369 43 H 10.667343 5.145406 2.774253 4.544725 7.264006 36 37 38 39 40 36 H 0.000000 37 H 5.549198 0.000000 38 H 6.626003 2.215051 0.000000 39 H 8.347292 4.664410 2.451783 0.000000 40 H 6.566580 6.342625 4.965584 4.311527 0.000000 41 H 4.134207 4.814753 4.308487 4.964198 2.477378 42 H 2.688894 7.067225 8.477719 10.388667 8.886902 43 H 3.310052 6.006341 7.640848 9.749537 9.011364 41 42 43 41 H 0.000000 42 H 6.525074 0.000000 43 H 6.646144 1.781528 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099635 0.0578090 0.0546213 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7230738959 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41437.chk" B after Tr= -0.000051 0.000023 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1106. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1706 176. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1106. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2501 1745. Error on total polarization charges = 0.01040 SCF Done: E(RB3LYP) = -1754.75204974 A.U. after 5 cycles NFock= 5 Conv=0.86D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001049 0.000000402 -0.000000366 2 9 -0.000001009 0.000001899 -0.000000049 3 9 0.000000532 -0.000000242 -0.000000031 4 8 -0.000001868 0.000000799 -0.000000185 5 1 -0.000000280 0.000000586 -0.000000590 6 7 -0.000002145 -0.000000187 -0.000000530 7 7 0.000000125 -0.000000566 0.000000352 8 7 -0.000001021 -0.000000594 -0.000000196 9 7 -0.000000010 0.000000173 0.000000950 10 7 0.000001565 -0.000000396 0.000001027 11 6 -0.000000151 -0.000001213 -0.000001036 12 6 -0.000000537 -0.000000758 -0.000000288 13 6 0.000000277 -0.000000544 -0.000000988 14 6 0.000000129 -0.000001559 0.000000476 15 6 -0.000001084 0.000002144 -0.000001284 16 6 -0.000000404 0.000000867 0.000000227 17 6 0.000000196 0.000001319 0.000000601 18 6 0.000000394 0.000002603 0.000000579 19 6 0.000001084 0.000001104 0.000000660 20 6 0.000001396 0.000000344 0.000001259 21 6 -0.000000162 0.000000641 0.000000828 22 6 0.000000009 -0.000001533 -0.000001169 23 6 -0.000000996 -0.000000119 0.000000323 24 6 0.000000313 -0.000000419 -0.000001430 25 6 0.000000109 -0.000000552 0.000000459 26 6 -0.000000116 -0.000000623 0.000000051 27 6 0.000000311 -0.000001229 0.000000143 28 6 0.000000901 -0.000000054 0.000000705 29 6 0.000001379 -0.000000039 0.000000259 30 6 0.000001000 -0.000000106 0.000000427 31 6 0.000001567 -0.000000931 -0.000000504 32 1 -0.000000580 -0.000000313 -0.000000132 33 1 -0.000001435 -0.000000577 -0.000000815 34 1 -0.000000832 0.000001370 0.000000087 35 1 0.000000964 0.000002186 0.000000756 36 1 0.000000690 -0.000000299 0.000000095 37 1 -0.000001145 -0.000000097 -0.000000680 38 1 -0.000000699 -0.000000179 -0.000000240 39 1 0.000000021 -0.000000470 -0.000000254 40 1 0.000001955 -0.000000457 0.000000570 41 1 0.000001249 -0.000000288 0.000000521 42 1 0.000000186 -0.000001163 -0.000000074 43 1 -0.000000829 -0.000000928 -0.000000512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002603 RMS 0.000000874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000843 RMS 0.000000231 Search for a local minimum. Step number 24 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -1.01D-10 DEPred=-1.61D-10 R= 6.26D-01 Trust test= 6.26D-01 RLast= 2.33D-04 DXMaxT set to 1.34D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00039 0.00267 0.00363 0.00667 0.00948 Eigenvalues --- 0.01180 0.01492 0.01500 0.01598 0.01733 Eigenvalues --- 0.01754 0.01769 0.01951 0.02015 0.02018 Eigenvalues --- 0.02034 0.02083 0.02087 0.02098 0.02127 Eigenvalues --- 0.02130 0.02159 0.02165 0.02168 0.02244 Eigenvalues --- 0.02273 0.02314 0.02379 0.02412 0.02455 Eigenvalues --- 0.02509 0.03884 0.04108 0.04745 0.05085 Eigenvalues --- 0.05498 0.06488 0.06806 0.07096 0.07495 Eigenvalues --- 0.07788 0.08263 0.09455 0.11768 0.12854 Eigenvalues --- 0.14478 0.15782 0.15886 0.15981 0.16000 Eigenvalues --- 0.16004 0.16007 0.16025 0.16083 0.16130 Eigenvalues --- 0.16350 0.17441 0.19364 0.20344 0.22040 Eigenvalues --- 0.22534 0.22908 0.23093 0.23706 0.23798 Eigenvalues --- 0.23981 0.24092 0.24230 0.24889 0.24977 Eigenvalues --- 0.25019 0.25209 0.25351 0.25787 0.25823 Eigenvalues --- 0.26554 0.28301 0.31283 0.33127 0.33886 Eigenvalues --- 0.34430 0.34667 0.35026 0.35197 0.35295 Eigenvalues --- 0.35382 0.35400 0.35513 0.35585 0.35775 Eigenvalues --- 0.35926 0.36025 0.36338 0.37386 0.38901 Eigenvalues --- 0.39116 0.39632 0.40927 0.41371 0.41888 Eigenvalues --- 0.42418 0.42913 0.44693 0.44796 0.45096 Eigenvalues --- 0.45822 0.46099 0.46132 0.46869 0.47562 Eigenvalues --- 0.48151 0.49354 0.50560 0.50620 0.51161 Eigenvalues --- 0.52594 0.53095 0.54002 0.54887 0.58742 Eigenvalues --- 0.58964 0.65659 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-3.74520778D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.90317797D-04 Quartic linear search produced a step of -0.22482. Iteration 1 RMS(Cart)= 0.00021575 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38083 -0.00000 0.00000 -0.00001 -0.00001 3.38083 R2 3.20016 0.00000 -0.00000 0.00000 0.00000 3.20016 R3 2.56546 0.00000 -0.00000 0.00000 0.00000 2.56546 R4 2.61879 -0.00000 0.00000 -0.00001 -0.00001 2.61878 R5 1.83169 -0.00000 -0.00000 0.00000 0.00000 1.83169 R6 2.68137 -0.00000 0.00000 -0.00000 -0.00000 2.68137 R7 2.57928 -0.00000 0.00000 -0.00000 -0.00000 2.57927 R8 2.50310 -0.00000 -0.00000 0.00000 0.00000 2.50310 R9 2.57742 -0.00000 0.00000 -0.00000 -0.00000 2.57742 R10 2.50224 0.00000 -0.00000 0.00000 0.00000 2.50224 R11 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R12 2.73977 -0.00000 -0.00000 0.00000 0.00000 2.73977 R13 2.54523 0.00000 -0.00000 0.00000 0.00000 2.54523 R14 2.53654 -0.00000 0.00000 -0.00000 0.00000 2.53654 R15 2.19940 0.00000 0.00000 -0.00000 -0.00000 2.19940 R16 2.04374 -0.00000 -0.00000 0.00000 -0.00000 2.04374 R17 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R18 2.94792 0.00000 -0.00000 0.00000 0.00000 2.94792 R19 2.05422 -0.00000 -0.00000 -0.00000 -0.00000 2.05422 R20 2.06376 -0.00000 -0.00000 0.00000 -0.00000 2.06376 R21 2.96820 0.00000 -0.00000 0.00000 0.00000 2.96821 R22 2.80830 0.00000 0.00000 -0.00000 -0.00000 2.80830 R23 2.64853 -0.00000 -0.00000 0.00000 0.00000 2.64853 R24 2.64329 -0.00000 0.00000 -0.00000 -0.00000 2.64329 R25 2.62671 -0.00000 -0.00000 0.00000 0.00000 2.62671 R26 2.04579 -0.00000 0.00000 0.00000 0.00000 2.04579 R27 2.64248 0.00000 0.00000 -0.00000 -0.00000 2.64248 R28 2.62412 0.00000 0.00000 -0.00000 -0.00000 2.62412 R29 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R30 2.59127 -0.00000 -0.00000 0.00000 0.00000 2.59127 R31 2.61185 -0.00000 0.00000 0.00000 0.00000 2.61185 R32 2.04862 -0.00000 -0.00000 0.00000 -0.00000 2.04862 R33 2.66252 -0.00000 -0.00000 0.00000 0.00000 2.66252 R34 2.04247 -0.00000 0.00000 -0.00000 -0.00000 2.04247 R35 2.78840 0.00000 0.00000 0.00000 0.00000 2.78840 R36 2.65560 0.00000 -0.00000 0.00000 0.00000 2.65560 R37 2.65710 0.00000 -0.00000 0.00000 0.00000 2.65710 R38 2.62459 -0.00000 0.00000 -0.00000 -0.00000 2.62459 R39 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R40 2.65508 0.00000 -0.00000 0.00000 0.00000 2.65508 R41 2.04836 -0.00000 -0.00000 0.00000 0.00000 2.04836 R42 2.65677 0.00000 0.00000 -0.00000 -0.00000 2.65677 R43 2.70760 -0.00000 -0.00000 0.00000 0.00000 2.70760 R44 2.62254 -0.00000 -0.00000 -0.00000 -0.00000 2.62254 R45 2.04871 -0.00000 -0.00000 0.00000 0.00000 2.04871 R46 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04695 A1 1.55060 0.00000 -0.00000 0.00000 0.00000 1.55060 A2 1.90963 0.00000 0.00000 -0.00000 0.00000 1.90963 A3 1.78924 0.00000 0.00000 -0.00000 -0.00000 1.78924 A4 1.78548 0.00000 0.00000 -0.00000 -0.00000 1.78548 A5 1.91153 -0.00000 -0.00000 0.00000 0.00000 1.91153 A6 2.11332 0.00000 0.00000 -0.00000 -0.00000 2.11332 A7 2.25804 -0.00000 -0.00000 -0.00000 -0.00000 2.25804 A8 1.96368 -0.00000 0.00000 -0.00000 0.00000 1.96368 A9 2.01092 -0.00000 -0.00000 0.00000 0.00000 2.01092 A10 2.15051 0.00000 0.00000 -0.00000 -0.00000 2.15051 A11 2.12174 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A12 1.92759 0.00000 0.00000 -0.00000 -0.00000 1.92759 A13 2.21429 -0.00000 0.00000 -0.00000 -0.00000 2.21429 A14 2.14130 0.00000 -0.00000 0.00000 0.00000 2.14131 A15 1.96611 0.00000 0.00000 -0.00000 -0.00000 1.96611 A16 1.87672 0.00000 0.00000 -0.00000 0.00000 1.87672 A17 1.90432 0.00000 -0.00000 0.00000 -0.00000 1.90432 A18 1.91815 -0.00000 0.00000 -0.00000 -0.00000 1.91815 A19 1.88413 -0.00000 -0.00000 0.00000 -0.00000 1.88413 A20 1.91423 0.00000 -0.00000 0.00000 0.00000 1.91423 A21 1.83068 -0.00000 -0.00000 0.00000 0.00000 1.83068 A22 1.95402 0.00000 -0.00000 0.00000 0.00000 1.95402 A23 1.95491 0.00000 0.00000 -0.00000 0.00000 1.95491 A24 1.93597 -0.00000 0.00000 -0.00000 -0.00000 1.93597 A25 1.92365 0.00000 0.00000 -0.00000 0.00000 1.92365 A26 1.86590 -0.00000 -0.00000 0.00000 0.00000 1.86590 A27 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A28 2.12909 -0.00000 0.00000 -0.00000 -0.00000 2.12909 A29 2.05562 0.00000 -0.00000 0.00000 0.00000 2.05563 A30 2.07352 -0.00000 0.00000 -0.00000 -0.00000 2.07351 A31 2.13546 -0.00000 -0.00000 0.00001 0.00000 2.13547 A32 2.07308 0.00000 0.00000 -0.00000 -0.00000 2.07308 A33 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 A34 2.08779 0.00000 0.00000 -0.00000 -0.00000 2.08779 A35 2.13229 -0.00000 -0.00000 0.00000 0.00000 2.13229 A36 2.07505 0.00000 0.00000 -0.00000 -0.00000 2.07504 A37 2.06377 0.00000 -0.00000 0.00001 0.00000 2.06378 A38 2.14334 -0.00000 0.00000 -0.00000 -0.00000 2.14334 A39 2.07187 -0.00000 -0.00000 0.00000 0.00000 2.07187 A40 2.04386 0.00000 -0.00000 0.00001 0.00000 2.04387 A41 2.08347 -0.00000 0.00000 0.00000 0.00000 2.08347 A42 2.15521 -0.00000 0.00000 -0.00001 -0.00000 2.15520 A43 2.23720 -0.00000 0.00000 -0.00000 -0.00000 2.23720 A44 2.03567 -0.00000 -0.00000 0.00001 0.00000 2.03567 A45 2.01031 0.00000 0.00000 -0.00000 -0.00000 2.01031 A46 1.96164 -0.00000 -0.00000 0.00000 0.00000 1.96164 A47 2.19346 0.00000 -0.00000 0.00000 0.00000 2.19347 A48 2.12704 -0.00000 0.00000 -0.00000 -0.00000 2.12703 A49 1.95359 -0.00000 0.00000 -0.00000 -0.00000 1.95359 A50 2.09841 0.00000 -0.00000 -0.00001 -0.00001 2.09841 A51 2.23117 0.00000 0.00000 0.00001 0.00001 2.23117 A52 1.99521 0.00000 -0.00000 -0.00000 -0.00000 1.99521 A53 2.10052 0.00000 -0.00000 -0.00001 -0.00001 2.10051 A54 2.18742 -0.00000 0.00000 0.00001 0.00001 2.18743 A55 2.12202 0.00000 0.00000 0.00000 0.00000 2.12202 A56 2.08331 -0.00000 -0.00000 -0.00000 -0.00000 2.08331 A57 2.07786 -0.00000 -0.00000 -0.00000 -0.00000 2.07785 A58 2.10637 0.00000 -0.00000 0.00000 0.00000 2.10637 A59 2.10837 0.00000 0.00000 0.00000 0.00000 2.10837 A60 2.06845 -0.00000 -0.00000 -0.00000 -0.00000 2.06844 A61 2.09065 -0.00000 0.00000 0.00000 0.00000 2.09065 A62 2.09813 0.00000 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D7 1.28439 0.00000 -0.00001 0.00003 0.00002 1.28441 D8 0.00206 -0.00000 -0.00000 -0.00000 -0.00000 0.00206 D9 3.13620 -0.00000 -0.00000 -0.00000 -0.00000 3.13620 D10 -0.00402 0.00000 0.00000 0.00001 0.00001 -0.00401 D11 3.13781 0.00000 -0.00000 0.00000 0.00000 3.13781 D12 -0.00319 0.00000 0.00000 0.00000 0.00001 -0.00318 D13 -3.12098 0.00000 -0.00000 0.00001 0.00001 -3.12097 D14 0.00068 0.00000 -0.00000 0.00000 -0.00000 0.00068 D15 -3.13359 -0.00000 -0.00000 -0.00000 -0.00000 -3.13359 D16 0.00478 -0.00000 -0.00000 -0.00001 -0.00001 0.00477 D17 -3.13704 -0.00000 -0.00000 -0.00000 -0.00000 -3.13704 D18 3.12000 -0.00000 0.00000 -0.00002 -0.00002 3.11998 D19 -0.02182 -0.00000 0.00000 -0.00001 -0.00001 -0.02183 D20 1.78875 0.00000 -0.00001 0.00003 0.00002 1.78877 D21 -0.32726 0.00000 -0.00001 0.00003 0.00002 -0.32724 D22 -2.40229 -0.00000 -0.00001 0.00003 0.00002 -2.40228 D23 -1.32381 0.00000 -0.00001 0.00004 0.00003 -1.32379 D24 2.84336 -0.00000 -0.00001 0.00004 0.00003 2.84339 D25 0.76833 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-2.18442 0.00000 0.00000 -0.00000 0.00000 -2.18442 D44 1.00769 0.00000 0.00000 -0.00001 -0.00000 1.00769 D45 0.12736 -0.00000 -0.00000 -0.00002 -0.00002 0.12733 D46 -3.01582 0.00000 -0.00000 -0.00001 -0.00001 -3.01583 D47 -1.90374 -0.00000 -0.00000 -0.00002 -0.00003 -1.90377 D48 1.23627 -0.00000 -0.00000 -0.00001 -0.00001 1.23626 D49 2.27381 -0.00000 -0.00001 -0.00002 -0.00002 2.27379 D50 -0.86936 -0.00000 -0.00000 -0.00001 -0.00001 -0.86937 D51 -3.11222 0.00000 0.00000 -0.00001 -0.00001 -3.11222 D52 -0.02217 0.00000 0.00000 -0.00001 -0.00001 -0.02218 D53 -0.01905 0.00000 0.00000 -0.00000 -0.00000 -0.01905 D54 3.07100 0.00000 0.00000 -0.00001 -0.00001 3.07099 D55 0.04804 -0.00000 0.00000 0.00000 0.00000 0.04804 D56 -3.13254 -0.00000 -0.00000 0.00001 0.00001 -3.13253 D57 -3.04419 -0.00000 0.00000 -0.00000 -0.00000 -3.04419 D58 0.05842 -0.00000 -0.00000 0.00000 0.00000 0.05842 D59 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D60 -0.04562 0.00000 -0.00000 0.00000 0.00000 -0.04562 D61 0.05059 0.00000 -0.00000 0.00001 0.00001 0.05060 D62 -3.13754 0.00000 -0.00000 0.00001 0.00001 -3.13753 D63 -3.11543 -0.00000 0.00000 -0.00000 -0.00000 -3.11543 D64 0.07340 -0.00000 0.00000 -0.00000 -0.00000 0.07339 D65 0.07337 -0.00000 0.00000 -0.00000 -0.00000 0.07336 D66 -3.02100 -0.00000 0.00000 -0.00001 -0.00000 -3.02100 D67 -0.03432 0.00000 -0.00000 0.00000 0.00000 -0.03432 D68 3.05777 0.00000 -0.00000 0.00001 0.00000 3.05777 D69 3.07050 0.00000 -0.00000 0.00000 0.00000 3.07051 D70 -0.03127 0.00000 0.00000 -0.00000 -0.00000 -0.03127 D71 0.06483 0.00000 0.00001 0.00001 0.00002 0.06485 D72 -3.12960 0.00000 0.00001 0.00002 0.00003 -3.12957 D73 -3.07520 -0.00000 0.00000 -0.00000 0.00000 -3.07519 D74 0.01356 -0.00000 0.00000 0.00001 0.00002 0.01357 D75 0.00379 0.00000 -0.00000 -0.00001 -0.00001 0.00378 D76 3.13673 -0.00000 -0.00000 0.00000 -0.00000 3.13673 D77 -3.13168 -0.00000 -0.00000 -0.00004 -0.00004 -3.13172 D78 0.00126 -0.00000 -0.00000 -0.00003 -0.00003 0.00123 D79 -3.09277 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0.00000 0.00000 0.00001 0.00001 3.13939 D98 -0.00186 0.00000 0.00000 0.00001 0.00001 -0.00185 D99 0.00101 0.00000 -0.00000 -0.00000 -0.00000 0.00100 D100 -3.14107 0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D101 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D102 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D103 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 D104 3.14082 -0.00000 -0.00000 0.00000 0.00000 3.14082 D105 -3.14073 -0.00000 -0.00000 -0.00001 -0.00001 -3.14073 D106 -0.00028 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001338 0.000006 NO RMS Displacement 0.000216 0.000004 NO Predicted change in Energy=-7.547203D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176846 5.334064 7.729695 2 9 0 -0.350342 7.448653 1.367419 3 9 0 2.902128 10.173507 4.808697 4 8 0 2.670845 5.922641 5.014259 5 1 0 1.722624 5.726669 4.969664 6 7 0 5.256505 6.050230 1.667478 7 7 0 4.960317 8.130520 2.528236 8 7 0 4.756839 7.180600 3.485579 9 7 0 1.853562 7.720807 8.754274 10 7 0 -0.051140 9.151809 15.999365 11 6 0 5.255934 7.399904 1.464222 12 6 0 4.935201 5.952766 2.948798 13 6 0 4.377072 7.547870 4.835722 14 6 0 2.858317 7.325574 5.114087 15 6 0 1.977273 8.111043 4.077784 16 6 0 1.169441 7.414289 3.168793 17 6 0 0.428453 8.136803 2.240898 18 6 0 0.421510 9.534967 2.219799 19 6 0 1.247463 10.223327 3.098568 20 6 0 2.010417 9.506270 3.984023 21 6 0 2.502497 7.840455 6.461954 22 6 0 2.169886 7.117815 7.592197 23 6 0 1.760513 5.492674 9.363490 24 6 0 1.630393 6.842801 9.744735 25 6 0 1.271637 7.317409 11.095035 26 6 0 1.088734 6.424409 12.164580 27 6 0 0.748661 6.891394 13.427607 28 6 0 0.585911 8.270473 13.641373 29 6 0 0.768313 9.172746 12.578740 30 6 0 1.107866 8.695583 11.320574 31 6 0 0.234501 8.756580 14.942577 32 1 0 5.485317 7.855493 0.510561 33 1 0 4.821779 5.044158 3.520929 34 1 0 1.137669 6.332768 3.132773 35 1 0 -0.268166 10.037034 1.541943 36 1 0 2.501801 8.917392 6.586234 37 1 0 1.622216 4.614061 9.977579 38 1 0 1.213391 5.356985 12.023872 39 1 0 0.610064 6.195804 14.247292 40 1 0 0.643063 10.236793 12.744433 41 1 0 1.248958 9.386063 10.497983 42 1 0 4.628810 8.596439 4.972853 43 1 0 4.941919 6.938359 5.544324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164965 0.000000 3 F 5.698988 5.463130 0.000000 4 O 2.822065 4.975513 4.262113 0.000000 5 H 2.824576 4.498731 4.603423 0.969287 0.000000 6 N 6.837227 5.786393 5.693133 4.231177 4.847416 7 N 6.528633 5.478643 3.689233 4.036920 4.713993 8 N 5.298922 5.535499 3.761394 2.875881 3.677348 9 N 2.617407 7.713422 4.762646 4.229547 4.279837 10 N 9.376916 14.733775 11.618808 11.768997 11.684697 11 C 7.280428 5.607323 4.941537 4.633330 5.250916 12 C 5.554123 5.716240 5.040562 3.065019 3.802061 13 C 4.256408 5.864077 3.011670 2.363145 3.221926 14 C 3.357368 4.934386 2.864595 1.418920 1.966508 15 C 4.592156 3.633542 2.375573 2.479341 2.558424 16 C 5.113123 2.357089 3.647571 2.808019 2.529270 17 C 6.406178 1.357585 4.106193 4.197901 3.863908 18 C 7.147569 2.382229 3.641922 5.090915 4.874196 19 C 6.798233 3.639873 2.380113 4.918515 4.893537 20 C 5.609372 4.080881 1.385800 3.786812 3.916592 21 C 2.827580 5.852050 2.887230 2.408770 2.702447 22 C 1.789056 6.723754 4.197773 2.885336 3.002167 23 C 1.693451 8.498159 6.630205 4.464234 4.400216 24 C 2.575904 8.629588 6.088955 4.930176 4.904647 25 C 4.009809 9.862786 7.094634 6.393669 6.344605 26 C 4.694789 10.940690 8.452995 7.340432 7.256409 27 C 6.077103 12.122973 9.470759 8.684336 8.593136 28 C 6.789810 12.337014 9.327517 9.180761 9.108326 29 C 6.342924 11.398140 8.119621 8.450100 8.407389 30 C 5.033581 10.136395 6.914346 7.064115 7.037502 31 C 8.216568 13.650554 10.574470 10.608416 10.528716 32 H 8.331835 5.912245 5.524494 5.651590 6.210745 33 H 4.979299 6.096723 5.626155 2.761934 3.488469 34 H 4.817571 2.564341 4.546791 2.461468 2.020816 35 H 8.147655 2.595559 4.554236 6.133758 5.855916 36 H 3.775359 6.126005 2.213080 3.386475 3.660755 37 H 2.424665 9.276893 7.698243 5.238945 5.131003 38 H 4.400992 10.971797 8.837955 7.181839 7.082220 39 H 6.758437 12.976253 10.495844 9.464160 9.355867 40 H 7.178916 11.755723 8.251259 9.081817 9.052829 41 H 4.994305 9.469874 5.976706 6.639901 6.646641 42 H 4.924977 6.253681 2.344253 3.314293 4.084300 43 H 3.872368 6.761284 3.894622 2.543703 3.487447 6 7 8 9 10 6 N 0.000000 7 N 2.270736 0.000000 8 N 2.198385 1.363913 0.000000 9 N 8.037010 6.970175 6.039866 0.000000 10 N 15.594675 14.409339 13.549803 7.626730 0.000000 11 C 1.364893 1.324128 2.093580 8.051334 15.572559 12 C 1.324582 2.218134 1.351859 6.806322 14.332298 13 C 3.613046 2.450336 1.449826 4.664018 12.116461 14 C 4.388272 3.428260 2.505482 3.796933 11.414436 15 C 4.561786 3.361552 2.990388 4.694373 12.137617 16 C 4.562751 3.910759 3.608931 5.635563 13.005091 17 C 5.290811 4.540968 4.604181 6.680423 13.804190 18 C 5.985452 4.761131 5.093164 6.931184 13.792993 19 C 5.961138 4.300046 4.660867 6.214255 13.010192 20 C 5.277090 3.565657 3.633182 5.095858 12.196070 21 C 5.811753 4.647489 3.791606 2.385406 9.960066 22 C 6.765298 5.869904 4.853924 1.346880 8.930318 23 C 8.471212 7.994853 6.810058 2.311792 7.791418 24 C 8.889260 8.051364 7.004698 1.342278 6.876007 25 C 10.313280 9.362561 8.370733 2.445512 5.400668 26 C 11.300419 10.524214 9.452611 3.727706 4.841859 27 C 12.622553 11.750309 10.723481 4.873271 3.516120 28 C 13.042933 11.943904 11.032888 5.078663 2.596673 29 C 12.204492 10.939459 10.127317 4.232308 3.517473 30 C 10.834730 9.615918 8.774812 2.844670 4.841748 31 C 14.448983 13.298163 12.417651 6.479913 1.163872 32 H 2.156336 2.102921 3.136383 9.009251 16.499572 33 H 2.153242 3.245037 2.137721 6.585033 14.011763 34 H 4.380837 4.267319 3.733856 5.834418 13.225334 35 H 6.814129 5.651955 6.098164 7.866660 14.486124 36 H 6.324806 4.809450 4.209002 2.559771 9.755999 37 H 9.183050 8.888257 7.652388 3.346919 7.723548 38 H 11.139222 10.578235 9.422528 4.085064 5.639527 39 H 13.411276 12.649272 11.574974 5.834824 3.499274 40 H 12.708662 11.289187 10.582525 4.869996 3.500528 41 H 10.255049 8.880734 8.145127 2.485788 5.657768 42 H 4.219323 2.510603 2.057419 4.771570 11.991428 43 H 3.989696 3.243205 2.081193 4.522605 11.795672 11 12 13 14 15 11 C 0.000000 12 C 2.097867 0.000000 13 C 3.487306 2.533051 0.000000 14 C 4.367563 3.299474 1.559974 0.000000 15 C 4.252769 3.831724 2.578889 1.570708 0.000000 16 C 4.427775 4.045416 3.617373 2.577662 1.401543 17 C 4.944776 5.057857 4.761464 3.849357 2.402844 18 C 5.338637 5.808357 5.141797 4.381364 2.810706 19 C 5.168233 5.644424 4.468805 3.879966 2.439924 20 C 4.617310 4.717355 3.187753 2.598348 1.398766 21 C 5.723009 4.671583 2.498854 1.486087 2.456287 22 C 6.866975 5.528603 3.557354 2.580335 3.657143 23 C 8.846125 7.172070 5.618798 4.756271 5.902671 24 C 9.056589 7.609117 5.669195 4.814952 5.817481 25 C 10.422763 9.035769 6.991126 6.187839 7.097153 26 C 11.524530 9.997419 8.110949 7.324818 8.308459 27 C 12.794400 11.323143 9.349696 8.588001 9.508744 28 C 13.070961 11.773668 9.614289 8.875318 9.665585 29 C 12.116692 10.975746 8.695844 7.968764 8.651881 30 C 10.771858 9.605112 7.352432 6.592532 7.318166 31 C 14.447194 13.183652 10.989558 10.272847 11.022599 32 H 1.081502 3.141337 4.475473 5.326763 5.009667 33 H 3.157226 1.079707 2.862694 3.405612 4.219844 34 H 4.569786 3.820929 3.856195 2.805691 2.181798 35 H 6.121778 6.762803 6.214752 5.466911 3.896399 36 H 6.010243 5.285960 2.908010 2.197317 2.686568 37 H 9.666544 7.884907 6.529560 5.703840 6.867497 38 H 11.490077 9.826688 8.153426 7.370634 8.444445 39 H 13.654334 12.100489 10.227222 9.473460 10.438212 40 H 12.512781 11.520842 9.149909 8.461957 9.022734 41 H 10.080155 9.075577 6.724972 5.985147 6.585975 42 H 3.759717 3.343602 1.087048 2.183962 2.840319 43 H 4.118114 2.776363 1.092096 2.162507 3.509281 16 17 18 19 20 16 C 0.000000 17 C 1.389993 0.000000 18 C 2.440752 1.398341 0.000000 19 C 2.810999 2.399991 1.388623 0.000000 20 C 2.397546 2.723331 2.374434 1.371240 0.000000 21 C 3.578207 4.712409 5.019737 4.308777 3.026091 22 C 4.544809 5.719032 6.145088 5.539654 4.330019 23 C 6.512775 7.713438 8.316573 7.867118 6.716403 24 C 6.616803 7.708869 8.082933 7.466332 6.358009 25 C 7.927493 8.931859 9.187497 8.508139 7.476858 26 C 9.050445 10.091963 10.441237 9.831050 8.790271 27 C 10.280746 11.260374 11.520003 10.864604 9.879822 28 C 10.523712 11.402347 11.492534 10.742534 9.839758 29 C 9.581241 10.395175 10.371072 9.550234 8.690410 30 C 8.252094 9.122191 9.165138 8.363903 7.436182 31 C 11.886877 12.718270 12.747938 11.977394 11.126806 32 H 5.087990 5.352109 5.602167 5.501257 5.183139 33 H 4.368190 5.523064 6.420488 6.306973 5.294209 34 H 1.082586 2.133769 3.405948 3.892258 3.399622 35 H 3.404724 2.141189 1.089592 2.180577 3.381923 36 H 3.964014 4.877503 4.875937 3.929713 2.712883 37 H 7.376032 8.584347 9.264996 8.883979 7.746426 38 H 9.091032 10.200495 10.686555 10.165800 9.082455 39 H 11.159334 12.163632 12.483835 11.871026 10.874505 40 H 9.996824 10.713555 10.550335 9.664791 8.896522 41 H 7.590207 8.391265 8.320768 7.446634 6.559416 42 H 4.076683 5.031684 5.114833 4.194427 2.943053 43 H 4.483441 5.720163 6.182956 5.515591 4.197905 21 22 23 24 25 21 C 0.000000 22 C 1.382131 0.000000 23 C 3.805460 2.438472 0.000000 24 C 3.540130 2.236091 1.408944 0.000000 25 C 4.822243 3.621680 2.562598 1.475557 0.000000 26 C 6.043496 4.749356 3.027461 2.514776 1.405285 27 C 7.245479 6.010254 4.415576 3.787263 2.428144 28 C 7.443270 6.358470 5.234133 4.279367 2.803996 29 C 6.495957 5.572501 4.986505 3.768741 2.428373 30 C 5.126639 4.185455 3.809823 2.487791 1.406077 31 C 8.826327 7.775561 6.641386 5.712147 4.236796 32 H 6.657066 7.854032 9.890977 10.057631 11.405075 33 H 4.674181 5.282784 6.611204 7.221898 8.668232 34 H 3.901195 4.644161 6.317874 6.649884 8.024032 35 H 6.058716 7.146433 9.270563 9.005189 10.051314 36 H 1.084085 2.088207 4.471169 3.878067 4.939893 37 H 4.852229 3.501253 1.080829 2.240885 2.946134 38 H 6.226102 4.863656 2.719446 2.752455 2.170113 39 H 8.179099 6.897350 5.066502 4.661834 3.410630 40 H 6.976351 6.213272 5.931791 4.635967 3.411514 41 H 4.499977 3.799559 4.087449 2.679749 2.153210 42 H 2.703728 3.885048 6.094110 5.902254 7.098425 43 H 2.758007 3.451109 5.176618 5.349652 6.665211 26 27 28 29 30 26 C 0.000000 27 C 1.388871 0.000000 28 C 2.416962 1.405007 0.000000 29 C 2.797777 2.434241 1.405901 0.000000 30 C 2.423002 2.797090 2.416457 1.387790 0.000000 31 C 3.726393 2.457319 1.432801 2.458836 3.726310 32 H 12.537707 13.791863 14.021221 13.024064 11.692913 33 H 9.515955 10.869444 11.435693 10.748012 9.378726 34 H 9.032404 10.317315 10.699992 9.870572 8.521964 35 H 11.301886 12.336855 12.257504 11.119000 9.965670 36 H 6.271337 7.347282 7.339219 6.243422 4.940267 37 H 2.888761 4.225167 5.278889 5.317594 4.327472 38 H 1.083850 2.130928 3.390937 3.881495 3.413502 39 H 2.149203 1.083945 2.161475 3.416327 3.881028 40 H 3.881897 3.416076 2.161986 1.084130 2.149127 41 H 3.402147 3.880253 3.400746 2.146177 1.083202 42 H 8.304865 9.457568 9.570503 8.548982 7.259507 43 H 7.677171 8.929264 9.290401 8.479061 7.152123 31 32 33 34 35 31 C 0.000000 32 H 15.383956 0.000000 33 H 12.856097 4.172074 0.000000 34 H 12.089750 5.300635 3.922225 0.000000 35 H 13.471051 6.239025 7.399508 4.269507 0.000000 36 H 8.659964 6.851481 5.457135 4.524105 5.862694 37 H 6.613428 10.726363 7.218760 7.073903 10.205005 38 H 4.586317 12.531888 9.242205 8.944805 11.574484 39 H 2.679934 14.670393 11.581005 11.127877 13.302339 40 H 2.681378 13.371075 11.379725 10.386051 11.241264 41 H 4.602150 10.956185 8.960829 7.973789 9.106925 42 H 10.896375 4.603766 3.842397 4.549524 6.150352 43 H 10.667374 5.145405 2.774267 4.544737 7.264009 36 37 38 39 40 36 H 0.000000 37 H 5.549193 0.000000 38 H 6.626040 2.215038 0.000000 39 H 8.347306 4.664420 2.451778 0.000000 40 H 6.566517 6.342660 4.965582 4.311527 0.000000 41 H 4.134132 4.814784 4.308488 4.964197 2.477375 42 H 2.688898 7.067264 8.477972 10.388868 8.886754 43 H 3.310033 6.006374 7.641152 9.749769 9.011182 41 42 43 41 H 0.000000 42 H 6.524873 0.000000 43 H 6.645897 1.781529 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099611 0.0578091 0.0546216 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7233409516 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41437.chk" B after Tr= 0.000306 -0.000170 0.000093 Rot= 1.000000 0.000003 -0.000001 -0.000011 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 114. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2928 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 114. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 1966 1850. Error on total polarization charges = 0.01040 SCF Done: E(RB3LYP) = -1754.75204974 A.U. after 6 cycles NFock= 6 Conv=0.60D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001001 -0.000000201 -0.000000190 2 9 -0.000000699 0.000002211 0.000000214 3 9 0.000002120 0.000000661 0.000001387 4 8 -0.000002340 0.000000531 -0.000000094 5 1 0.000000151 0.000000662 -0.000000294 6 7 -0.000001176 -0.000000238 0.000000172 7 7 -0.000000392 -0.000001309 -0.000000304 8 7 -0.000000827 -0.000000313 0.000000928 9 7 0.000000353 -0.000000269 0.000000117 10 7 0.000001541 -0.000000318 0.000001258 11 6 -0.000000298 -0.000000230 -0.000001615 12 6 -0.000001379 -0.000001015 -0.000001282 13 6 0.000000130 -0.000001325 -0.000000855 14 6 0.000000909 -0.000000602 -0.000000138 15 6 -0.000000777 0.000000990 -0.000000415 16 6 -0.000000378 0.000001934 -0.000000209 17 6 -0.000000273 0.000000777 -0.000000078 18 6 0.000000855 0.000002970 0.000001065 19 6 0.000001549 0.000000756 0.000000957 20 6 -0.000001160 -0.000000327 -0.000000992 21 6 -0.000000647 0.000000254 0.000000912 22 6 -0.000000158 0.000000010 -0.000001073 23 6 -0.000001050 0.000000136 0.000000001 24 6 0.000000150 -0.000000555 -0.000000976 25 6 0.000000006 -0.000000627 0.000000937 26 6 0.000000066 -0.000000685 -0.000000477 27 6 0.000000181 -0.000000722 0.000000648 28 6 0.000000863 -0.000000144 0.000000983 29 6 0.000001305 0.000000059 0.000000365 30 6 0.000000960 -0.000000246 0.000000323 31 6 0.000001634 -0.000001176 -0.000001062 32 1 -0.000000512 -0.000000335 -0.000000184 33 1 -0.000001615 -0.000000389 -0.000000588 34 1 -0.000000771 0.000001416 0.000000460 35 1 0.000000783 0.000001833 0.000000713 36 1 0.000000785 -0.000000302 -0.000000195 37 1 -0.000001192 -0.000000313 -0.000000537 38 1 -0.000000621 -0.000000231 -0.000000234 39 1 0.000000044 -0.000000399 -0.000000337 40 1 0.000001937 -0.000000565 0.000000554 41 1 0.000001248 -0.000000276 0.000000406 42 1 0.000000346 -0.000001203 0.000000101 43 1 -0.000000651 -0.000000884 -0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002970 RMS 0.000000899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001546 RMS 0.000000278 Search for a local minimum. Step number 25 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 DE= 2.59D-11 DEPred=-7.55D-11 R=-3.43D-01 Trust test=-3.43D-01 RLast= 7.15D-04 DXMaxT set to 6.72D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00031 0.00277 0.00392 0.00697 0.00950 Eigenvalues --- 0.01180 0.01487 0.01503 0.01602 0.01733 Eigenvalues --- 0.01755 0.01772 0.01950 0.02007 0.02018 Eigenvalues --- 0.02019 0.02083 0.02088 0.02109 0.02127 Eigenvalues --- 0.02130 0.02159 0.02166 0.02172 0.02242 Eigenvalues --- 0.02272 0.02316 0.02388 0.02413 0.02443 Eigenvalues --- 0.02512 0.03857 0.04139 0.04718 0.05074 Eigenvalues --- 0.05504 0.06490 0.06762 0.07063 0.07560 Eigenvalues --- 0.07785 0.08263 0.09423 0.11520 0.12874 Eigenvalues --- 0.14905 0.15778 0.15864 0.15983 0.16000 Eigenvalues --- 0.16003 0.16007 0.16031 0.16112 0.16120 Eigenvalues --- 0.16272 0.17486 0.19275 0.19767 0.22041 Eigenvalues --- 0.22515 0.22896 0.23084 0.23679 0.23785 Eigenvalues --- 0.24004 0.24106 0.24274 0.24923 0.24952 Eigenvalues --- 0.25016 0.25180 0.25322 0.25787 0.25808 Eigenvalues --- 0.26573 0.28333 0.31273 0.33158 0.34039 Eigenvalues --- 0.34418 0.34632 0.35025 0.35219 0.35282 Eigenvalues --- 0.35384 0.35401 0.35521 0.35582 0.35797 Eigenvalues --- 0.35923 0.36054 0.36343 0.36905 0.38869 Eigenvalues --- 0.39211 0.39675 0.40870 0.41378 0.41902 Eigenvalues --- 0.42393 0.43310 0.44734 0.44779 0.45256 Eigenvalues --- 0.45846 0.46094 0.46140 0.46301 0.47822 Eigenvalues --- 0.48079 0.49337 0.50547 0.50617 0.51160 Eigenvalues --- 0.52439 0.53114 0.53977 0.54904 0.57919 Eigenvalues --- 0.58848 0.65636 1.26394 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-4.90236581D-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: 0.46279 0.53721 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011252 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 3.38083 0.00000 0.00000 -0.00000 0.00000 3.38083 R2 3.20016 0.00000 -0.00000 0.00000 -0.00000 3.20016 R3 2.56546 0.00000 -0.00000 0.00000 -0.00000 2.56546 R4 2.61878 0.00000 0.00000 -0.00000 0.00000 2.61879 R5 1.83169 -0.00000 -0.00000 -0.00000 -0.00000 1.83169 R6 2.68137 -0.00000 0.00000 -0.00000 -0.00000 2.68137 R7 2.57927 0.00000 0.00000 -0.00000 0.00000 2.57927 R8 2.50310 0.00000 -0.00000 -0.00000 -0.00000 2.50310 R9 2.57742 0.00000 0.00000 -0.00000 -0.00000 2.57742 R10 2.50224 0.00000 -0.00000 0.00000 0.00000 2.50224 R11 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R12 2.73977 -0.00000 -0.00000 -0.00000 -0.00000 2.73977 R13 2.54523 0.00000 -0.00000 0.00000 0.00000 2.54523 R14 2.53654 0.00000 -0.00000 -0.00000 -0.00000 2.53654 R15 2.19940 0.00000 0.00000 0.00000 0.00000 2.19940 R16 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R17 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R18 2.94792 -0.00000 -0.00000 -0.00000 -0.00000 2.94792 R19 2.05422 -0.00000 0.00000 -0.00000 -0.00000 2.05422 R20 2.06376 -0.00000 0.00000 -0.00000 -0.00000 2.06376 R21 2.96821 0.00000 -0.00000 0.00000 0.00000 2.96821 R22 2.80830 0.00000 0.00000 0.00000 0.00000 2.80830 R23 2.64853 -0.00000 -0.00000 -0.00000 -0.00000 2.64853 R24 2.64329 -0.00000 0.00000 -0.00000 -0.00000 2.64328 R25 2.62671 -0.00000 -0.00000 -0.00000 -0.00000 2.62670 R26 2.04579 -0.00000 -0.00000 -0.00000 -0.00000 2.04579 R27 2.64248 0.00000 0.00000 0.00000 0.00000 2.64248 R28 2.62412 -0.00000 0.00000 -0.00000 -0.00000 2.62412 R29 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R30 2.59127 -0.00000 -0.00000 -0.00000 -0.00000 2.59127 R31 2.61185 -0.00000 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1.78924 A4 1.78548 0.00000 0.00000 0.00000 0.00000 1.78548 A5 1.91153 -0.00000 -0.00000 -0.00000 -0.00000 1.91153 A6 2.11332 0.00000 0.00000 0.00000 0.00000 2.11332 A7 2.25804 0.00000 0.00000 -0.00000 -0.00000 2.25804 A8 1.96368 0.00000 -0.00000 -0.00000 -0.00000 1.96368 A9 2.01092 -0.00000 -0.00000 -0.00000 -0.00000 2.01092 A10 2.15051 0.00000 0.00000 0.00000 0.00000 2.15051 A11 2.12173 0.00000 0.00000 -0.00000 -0.00000 2.12173 A12 1.92759 0.00000 0.00000 0.00000 0.00000 1.92759 A13 2.21429 0.00000 0.00000 -0.00000 0.00000 2.21429 A14 2.14131 -0.00000 -0.00000 -0.00000 -0.00000 2.14130 A15 1.96611 0.00000 0.00000 0.00000 0.00000 1.96611 A16 1.87672 -0.00000 -0.00000 0.00000 0.00000 1.87672 A17 1.90432 0.00000 0.00000 -0.00000 -0.00000 1.90432 A18 1.91815 -0.00000 0.00000 0.00000 0.00000 1.91815 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91423 -0.00000 -0.00000 -0.00000 -0.00000 1.91423 A21 1.83068 -0.00000 -0.00000 -0.00000 -0.00000 1.83068 A22 1.95402 0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13673 D77 -3.13172 -0.00000 0.00002 -0.00000 0.00002 -3.13170 D78 0.00123 0.00000 0.00001 -0.00000 0.00001 0.00125 D79 -3.09312 0.00000 0.00019 0.00000 0.00019 -3.09293 D80 0.04863 0.00000 0.00018 0.00000 0.00018 0.04881 D81 0.05760 0.00000 0.00019 0.00000 0.00020 0.05780 D82 -3.08384 0.00000 0.00019 0.00000 0.00019 -3.08365 D83 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D84 0.00629 0.00000 0.00001 0.00000 0.00002 0.00631 D85 0.00201 0.00000 0.00001 0.00000 0.00001 0.00202 D86 -3.13546 0.00000 0.00002 0.00000 0.00002 -3.13544 D87 3.13957 0.00000 -0.00000 -0.00000 -0.00000 3.13957 D88 -0.00088 0.00000 0.00000 -0.00000 0.00000 -0.00088 D89 -0.00187 -0.00000 -0.00001 -0.00000 -0.00001 -0.00187 D90 3.14086 -0.00000 -0.00000 -0.00000 -0.00000 3.14086 D91 -0.00066 0.00000 -0.00000 -0.00000 -0.00000 -0.00066 D92 -3.14091 0.00000 0.00000 -0.00000 0.00000 -3.14090 D93 3.13690 -0.00000 -0.00002 -0.00000 -0.00002 3.13688 D94 -0.00335 -0.00000 -0.00001 -0.00000 -0.00001 -0.00336 D95 -0.00086 -0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D96 3.14108 -0.00000 0.00000 -0.00000 0.00000 3.14108 D97 3.13939 -0.00000 -0.00001 0.00000 -0.00001 3.13938 D98 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00186 D99 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D100 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D101 -3.14094 -0.00000 -0.00000 0.00000 -0.00000 -3.14094 D102 0.00017 -0.00000 -0.00000 0.00000 -0.00000 0.00017 D103 0.00038 0.00000 0.00000 -0.00000 0.00000 0.00038 D104 3.14082 0.00000 -0.00000 -0.00000 -0.00000 3.14082 D105 -3.14073 0.00000 0.00000 0.00000 0.00000 -3.14073 D106 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000679 0.000006 NO RMS Displacement 0.000113 0.000004 NO Predicted change in Energy=-1.068670D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176777 5.334065 7.729682 2 9 0 -0.350339 7.448741 1.367414 3 9 0 2.902201 10.173498 4.808706 4 8 0 2.670809 5.922639 5.014251 5 1 0 1.722584 5.726688 4.969652 6 7 0 5.256503 6.050187 1.667481 7 7 0 4.960304 8.130476 2.528236 8 7 0 4.756835 7.180557 3.485582 9 7 0 1.853552 7.720813 8.754270 10 7 0 -0.051122 9.151794 15.999377 11 6 0 5.255923 7.399861 1.464221 12 6 0 4.935203 5.952723 2.948802 13 6 0 4.377074 7.547826 4.835725 14 6 0 2.858313 7.325567 5.114086 15 6 0 1.977288 8.111063 4.077785 16 6 0 1.169439 7.414332 3.168791 17 6 0 0.428474 8.136868 2.240895 18 6 0 0.421570 9.535034 2.219800 19 6 0 1.247541 10.223369 3.098572 20 6 0 2.010470 9.506288 3.984028 21 6 0 2.502496 7.840453 6.461952 22 6 0 2.169860 7.117817 7.592190 23 6 0 1.760449 5.492679 9.363477 24 6 0 1.630368 6.842807 9.744728 25 6 0 1.271624 7.317412 11.095033 26 6 0 1.088925 6.424424 12.164622 27 6 0 0.748859 6.891405 13.427653 28 6 0 0.585915 8.270468 13.641378 29 6 0 0.768116 9.172729 12.578700 30 6 0 1.107664 8.695570 11.320531 31 6 0 0.234512 8.756570 14.942584 32 1 0 5.485301 7.855449 0.510559 33 1 0 4.821788 5.044117 3.520937 34 1 0 1.137638 6.332813 3.132774 35 1 0 -0.268091 10.037118 1.541944 36 1 0 2.501829 8.917389 6.586232 37 1 0 1.622115 4.614069 9.977562 38 1 0 1.213750 5.357015 12.023948 39 1 0 0.610423 6.195825 14.247374 40 1 0 0.642717 10.236763 12.744361 41 1 0 1.248602 9.386040 10.497905 42 1 0 4.628841 8.596385 4.972870 43 1 0 4.941902 6.938292 5.544324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164957 0.000000 3 F 5.698987 5.463131 0.000000 4 O 2.822065 4.975514 4.262111 0.000000 5 H 2.824572 4.498733 4.603425 0.969286 0.000000 6 N 6.837238 5.786421 5.693130 4.231188 4.847429 7 N 6.528628 5.478613 3.689211 4.036906 4.713974 8 N 5.298926 5.535503 3.761386 2.875882 3.677347 9 N 2.617407 7.713417 4.762647 4.229549 4.279838 10 N 9.376910 14.733779 11.618825 11.768999 11.684699 11 C 7.280429 5.607311 4.941523 4.633326 5.250908 12 C 5.554139 5.716276 5.040564 3.065039 3.802085 13 C 4.256410 5.864080 3.011667 2.363143 3.221924 14 C 3.357367 4.934386 2.864594 1.418919 1.966508 15 C 4.592152 3.633542 2.375574 2.479342 2.558426 16 C 5.113117 2.357089 3.647572 2.808021 2.529271 17 C 6.406172 1.357585 4.106195 4.197901 3.863910 18 C 7.147564 2.382230 3.641922 5.090915 4.874199 19 C 6.798231 3.639874 2.380114 4.918515 4.893541 20 C 5.609370 4.080880 1.385802 3.786812 3.916594 21 C 2.827580 5.852044 2.887229 2.408771 2.702448 22 C 1.789057 6.723745 4.197772 2.885337 3.002166 23 C 1.693451 8.498154 6.630204 4.464234 4.400215 24 C 2.575903 8.629585 6.088955 4.930176 4.904648 25 C 4.009808 9.862788 7.094640 6.393670 6.344608 26 C 4.694785 10.940768 8.452989 7.340433 7.256442 27 C 6.077099 12.123045 9.470758 8.684338 8.593165 28 C 6.789805 12.337017 9.327529 9.180763 9.108329 29 C 6.342921 11.398070 8.119646 8.450101 8.407366 30 C 5.033579 10.136315 6.914369 7.064116 7.037474 31 C 8.216562 13.650557 10.574485 10.608417 10.528718 32 H 8.331833 5.912217 5.524475 5.651580 6.210731 33 H 4.979326 6.096784 5.626164 2.761974 3.488517 34 H 4.817558 2.564346 4.546789 2.461465 2.020809 35 H 8.147649 2.595558 4.554238 6.133758 5.855918 36 H 3.775361 6.125998 2.213076 3.386474 3.660755 37 H 2.424667 9.276884 7.698243 5.238947 5.131001 38 H 4.400986 10.971937 8.837935 7.181839 7.082278 39 H 6.758432 12.976371 10.495836 9.464163 9.355913 40 H 7.178914 11.755600 8.251296 9.081818 9.052789 41 H 4.994303 9.469720 5.976743 6.639900 6.646585 42 H 4.924974 6.253690 2.344253 3.314291 4.084300 43 H 3.872370 6.761283 3.894621 2.543696 3.487440 6 7 8 9 10 6 N 0.000000 7 N 2.270735 0.000000 8 N 2.198385 1.363913 0.000000 9 N 8.037018 6.970168 6.039868 0.000000 10 N 15.594681 14.409342 13.549807 7.626733 0.000000 11 C 1.364893 1.324128 2.093581 8.051332 15.572563 12 C 1.324582 2.218133 1.351860 6.806333 14.332306 13 C 3.613045 2.450336 1.449825 4.664020 12.116466 14 C 4.388279 3.428246 2.505482 3.796934 11.414441 15 C 4.561801 3.361528 2.990389 4.694371 12.137624 16 C 4.562775 3.910733 3.608936 5.635558 13.005094 17 C 5.290832 4.540935 4.604182 6.680419 13.804199 18 C 5.985465 4.761095 5.093161 6.931181 13.793007 19 C 5.961145 4.300011 4.660861 6.214254 13.010210 20 C 5.277097 3.565629 3.633179 5.095857 12.196083 21 C 5.811761 4.647479 3.791608 2.385406 9.960072 22 C 6.765307 5.869897 4.853927 1.346880 8.930320 23 C 8.471220 7.994847 6.810060 2.311792 7.791410 24 C 8.889264 8.051356 7.004697 1.342278 6.876006 25 C 10.313286 9.362556 8.370733 2.445515 5.400667 26 C 11.300386 10.524169 9.452568 3.727704 4.841859 27 C 12.622525 11.750271 10.723444 4.873271 3.516119 28 C 13.042939 11.943903 11.032891 5.078666 2.596673 29 C 12.204531 10.939496 10.127360 4.232315 3.517473 30 C 10.834773 9.615957 8.774859 2.844678 4.841748 31 C 14.448989 13.298164 12.417654 6.479916 1.163872 32 H 2.156337 2.102921 3.136384 9.009245 16.499574 33 H 2.153242 3.245036 2.137720 6.585052 14.011771 34 H 4.380868 4.267299 3.733863 5.834406 13.225327 35 H 6.814141 5.651918 6.098160 7.866657 14.486139 36 H 6.324808 4.809435 4.208999 2.559775 9.756013 37 H 9.183063 8.888256 7.652394 3.346918 7.723530 38 H 11.139154 10.578153 9.422444 4.085056 5.639528 39 H 13.411226 12.649211 11.574912 5.834821 3.499272 40 H 12.708726 11.289253 10.582597 4.870005 3.500528 41 H 10.255124 8.880811 8.145215 2.485801 5.657769 42 H 4.219323 2.510613 2.057420 4.771566 11.991429 43 H 3.989689 3.243213 2.081192 4.522610 11.795677 11 12 13 14 15 11 C 0.000000 12 C 2.097867 0.000000 13 C 3.487307 2.533049 0.000000 14 C 4.367558 3.299488 1.559974 0.000000 15 C 4.252761 3.831748 2.578892 1.570710 0.000000 16 C 4.427766 4.045450 3.617376 2.577663 1.401543 17 C 4.944761 5.057887 4.761466 3.849358 2.402843 18 C 5.338617 5.808379 5.141796 4.381364 2.810704 19 C 5.168213 5.644439 4.468804 3.879966 2.439923 20 C 4.617296 4.717369 3.187754 2.598349 1.398766 21 C 5.723006 4.671596 2.498857 1.486088 2.456283 22 C 6.866974 5.528618 3.557358 2.580335 3.657138 23 C 8.846125 7.172082 5.618798 4.756270 5.902668 24 C 9.056586 7.609126 5.669193 4.814951 5.817479 25 C 10.422762 9.035777 6.991126 6.187841 7.097155 26 C 11.524492 9.997384 8.110899 7.324811 8.308482 27 C 12.794368 11.323114 9.349655 8.587997 9.508766 28 C 13.070963 11.773675 9.614292 8.875322 9.665590 29 C 12.116728 10.975791 8.695892 7.968776 8.651866 30 C 10.771897 9.605161 7.352487 6.592545 7.318146 31 C 14.447197 13.183659 10.989562 10.272852 11.022604 32 H 1.081502 3.141338 4.475473 5.326753 5.009650 33 H 3.157227 1.079707 2.862691 3.405639 4.219884 34 H 4.569784 3.820970 3.856195 2.805687 2.181795 35 H 6.121756 6.762825 6.214751 5.466911 3.896397 36 H 6.010235 5.285967 2.908010 2.197315 2.686561 37 H 9.666548 7.884923 6.529564 5.703841 6.867494 38 H 11.490005 9.826615 8.153332 7.370616 8.444482 39 H 13.654280 12.100436 10.227154 9.473451 10.438246 40 H 12.512843 11.520912 9.149990 8.461975 9.022706 41 H 10.080226 9.075662 6.725076 5.985167 6.585931 42 H 3.759723 3.343599 1.087048 2.183962 2.840326 43 H 4.118117 2.776351 1.092096 2.162505 3.509282 16 17 18 19 20 16 C 0.000000 17 C 1.389992 0.000000 18 C 2.440751 1.398342 0.000000 19 C 2.810999 2.399993 1.388623 0.000000 20 C 2.397545 2.723331 2.374432 1.371239 0.000000 21 C 3.578202 4.712404 5.019732 4.308773 3.026088 22 C 4.544802 5.719025 6.145081 5.539650 4.330016 23 C 6.512770 7.713434 8.316570 7.867117 6.716401 24 C 6.616800 7.708868 8.082933 7.466334 6.358009 25 C 7.927493 8.931863 9.187502 8.508146 7.476863 26 C 9.050490 10.092027 10.441299 9.831094 8.790293 27 C 10.280787 11.260434 11.520063 10.864648 9.879845 28 C 10.523713 11.402352 11.492544 10.742547 9.839768 29 C 9.581200 10.395122 10.371025 9.550210 8.690403 30 C 8.252045 9.122129 9.165082 8.363871 7.436169 31 C 11.886879 12.718276 12.747950 11.977410 11.126818 32 H 5.087970 5.352079 5.602131 5.501224 5.183117 33 H 4.368247 5.523117 6.420530 6.307003 5.294236 34 H 1.082586 2.133770 3.405949 3.892258 3.399619 35 H 3.404722 2.141188 1.089592 2.180578 3.381921 36 H 3.964006 4.877496 4.875929 3.929707 2.712878 37 H 7.376025 8.584340 9.264991 8.883977 7.746423 38 H 9.091112 10.200606 10.686660 10.165868 9.082486 39 H 11.159402 12.163728 12.483929 11.871091 10.874538 40 H 9.996754 10.713461 10.550247 9.664742 8.896504 41 H 7.590112 8.391141 8.320649 7.446559 6.559383 42 H 4.076691 5.031692 5.114840 4.194432 2.943060 43 H 4.483441 5.720162 6.182954 5.515590 4.197907 21 22 23 24 25 21 C 0.000000 22 C 1.382131 0.000000 23 C 3.805459 2.438473 0.000000 24 C 3.540130 2.236091 1.408943 0.000000 25 C 4.822246 3.621681 2.562594 1.475558 0.000000 26 C 6.043489 4.749353 3.027459 2.514775 1.405285 27 C 7.245476 6.010252 4.415572 3.787262 2.428143 28 C 7.443275 6.358472 5.234126 4.279367 2.803995 29 C 6.495971 5.572507 4.986497 3.768741 2.428372 30 C 5.126653 4.185462 3.809816 2.487791 1.406077 31 C 8.826332 7.775563 6.641378 5.712146 4.236794 32 H 6.657059 7.854027 9.890974 10.057625 11.405071 33 H 4.674204 5.282808 6.611224 7.221913 8.668245 34 H 3.901185 4.644147 6.317862 6.649873 8.024023 35 H 6.058711 7.146426 9.270560 9.005189 10.051320 36 H 1.084084 2.088209 4.471172 3.878071 4.939901 37 H 4.852229 3.501254 1.080829 2.240882 2.946124 38 H 6.226084 4.863646 2.719447 2.752452 2.170112 39 H 8.179091 6.897346 5.066500 4.661834 3.410629 40 H 6.976370 6.213281 5.931782 4.635967 3.411513 41 H 4.500000 3.799569 4.087441 2.679748 2.153210 42 H 2.703728 3.885047 6.094103 5.902246 7.098420 43 H 2.758013 3.451116 5.176618 5.349651 6.665211 26 27 28 29 30 26 C 0.000000 27 C 1.388871 0.000000 28 C 2.416962 1.405007 0.000000 29 C 2.797778 2.434242 1.405901 0.000000 30 C 2.423003 2.797091 2.416457 1.387790 0.000000 31 C 3.726392 2.457318 1.432800 2.458835 3.726310 32 H 12.537669 13.791830 14.021220 13.024096 11.692947 33 H 9.515924 10.869418 11.435703 10.748059 9.378780 34 H 9.032444 10.317350 10.699984 9.870521 8.521906 35 H 11.301962 12.336928 12.257515 11.118942 9.965602 36 H 6.271332 7.347282 7.339231 6.243447 4.940292 37 H 2.888756 4.225158 5.278874 5.317576 4.327456 38 H 1.083851 2.130930 3.390938 3.881496 3.413502 39 H 2.149203 1.083945 2.161475 3.416328 3.881028 40 H 3.881898 3.416077 2.161986 1.084130 2.149126 41 H 3.402148 3.880254 3.400747 2.146177 1.083202 42 H 8.304801 9.457514 9.570502 8.549036 7.259568 43 H 7.677098 8.929204 9.290404 8.479130 7.152201 31 32 33 34 35 31 C 0.000000 32 H 15.383957 0.000000 33 H 12.856105 4.172075 0.000000 34 H 12.089741 5.300623 3.922291 0.000000 35 H 13.471064 6.238986 7.399551 4.269508 0.000000 36 H 8.659978 6.851468 5.457150 4.524094 5.862687 37 H 6.613411 10.726364 7.218785 7.073890 10.204998 38 H 4.586318 12.531817 9.242135 8.944884 11.574611 39 H 2.679932 14.670339 11.580953 11.127940 13.302453 40 H 2.681378 13.371132 11.379797 10.385970 11.241155 41 H 4.602150 10.956249 8.960917 7.973685 9.106783 42 H 10.896375 4.603773 3.842389 4.549529 6.150359 43 H 10.667378 5.145410 2.774242 4.544733 7.264007 36 37 38 39 40 36 H 0.000000 37 H 5.549196 0.000000 38 H 6.626022 2.215046 0.000000 39 H 8.347300 4.664415 2.451780 0.000000 40 H 6.566551 6.342640 4.965583 4.311528 0.000000 41 H 4.134174 4.814766 4.308487 4.964197 2.477376 42 H 2.688896 7.067261 8.477858 10.388782 8.886850 43 H 3.310038 6.006379 7.641013 9.749669 9.011295 41 42 43 41 H 0.000000 42 H 6.524997 0.000000 43 H 6.646044 1.781527 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): 0.3099617 0.0578092 0.0546215 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7233934274 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41437.chk" B after Tr= -0.000169 0.000094 -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. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2152. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2928 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 635. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3229 998. Error on total polarization charges = 0.01040 SCF Done: E(RB3LYP) = -1754.75204974 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001078 -0.000000052 -0.000000334 2 9 -0.000000663 0.000002268 0.000000160 3 9 0.000001202 0.000000102 0.000000581 4 8 -0.000001352 0.000000242 -0.000000176 5 1 -0.000000799 0.000000633 -0.000000351 6 7 -0.000001183 -0.000000427 -0.000000372 7 7 -0.000000210 -0.000000671 -0.000000134 8 7 -0.000000517 -0.000000620 -0.000000003 9 7 0.000000206 -0.000000167 0.000000292 10 7 0.000001650 -0.000000527 0.000000689 11 6 -0.000000565 -0.000000555 -0.000000716 12 6 -0.000001440 -0.000000776 -0.000000783 13 6 -0.000000066 -0.000000883 -0.000000457 14 6 -0.000000152 -0.000000261 -0.000000020 15 6 -0.000000223 0.000000898 -0.000000165 16 6 -0.000000385 0.000001365 0.000000022 17 6 -0.000000267 0.000001496 0.000000194 18 6 0.000000553 0.000001997 0.000000660 19 6 0.000001169 0.000001163 0.000000741 20 6 0.000000476 0.000000348 0.000000177 21 6 -0.000000070 0.000000000 0.000000340 22 6 -0.000000052 -0.000000336 -0.000000620 23 6 -0.000000852 -0.000000196 -0.000000250 24 6 -0.000000030 -0.000000226 -0.000000391 25 6 0.000000203 -0.000000416 0.000000297 26 6 -0.000000048 -0.000000497 -0.000000259 27 6 0.000000262 -0.000000563 0.000000160 28 6 0.000000974 -0.000000375 0.000000431 29 6 0.000001339 -0.000000260 0.000000417 30 6 0.000001012 -0.000000331 0.000000299 31 6 0.000001416 -0.000000683 0.000000112 32 1 -0.000000490 -0.000000416 -0.000000245 33 1 -0.000001618 -0.000000615 -0.000000702 34 1 -0.000000958 0.000001274 0.000000002 35 1 0.000000715 0.000002150 0.000000640 36 1 0.000000664 -0.000000183 0.000000104 37 1 -0.000001197 -0.000000315 -0.000000523 38 1 -0.000000632 -0.000000426 -0.000000307 39 1 0.000000016 -0.000000546 -0.000000150 40 1 0.000001917 -0.000000395 0.000000634 41 1 0.000001260 -0.000000229 0.000000407 42 1 0.000000270 -0.000000948 -0.000000048 43 1 -0.000000454 -0.000001041 -0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002268 RMS 0.000000741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000330 RMS 0.000000077 Search for a local minimum. Step number 26 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 26 DE= -8.23D-11 DEPred=-1.07D-10 R= 7.70D-01 Trust test= 7.70D-01 RLast= 3.94D-04 DXMaxT set to 6.72D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00033 0.00288 0.00375 0.00688 0.00944 Eigenvalues --- 0.01182 0.01485 0.01506 0.01604 0.01734 Eigenvalues --- 0.01755 0.01772 0.01950 0.02006 0.02018 Eigenvalues --- 0.02019 0.02083 0.02088 0.02115 0.02127 Eigenvalues --- 0.02130 0.02159 0.02165 0.02167 0.02242 Eigenvalues --- 0.02271 0.02319 0.02386 0.02414 0.02437 Eigenvalues --- 0.02513 0.03899 0.04114 0.04740 0.05079 Eigenvalues --- 0.05502 0.06491 0.06751 0.07063 0.07550 Eigenvalues --- 0.07786 0.08263 0.09415 0.11792 0.12931 Eigenvalues --- 0.15104 0.15702 0.15790 0.15982 0.16000 Eigenvalues --- 0.16004 0.16007 0.16034 0.16041 0.16149 Eigenvalues --- 0.16221 0.17549 0.19131 0.19776 0.22046 Eigenvalues --- 0.22499 0.22915 0.23098 0.23652 0.23780 Eigenvalues --- 0.24009 0.24126 0.24246 0.24907 0.24950 Eigenvalues --- 0.25016 0.25160 0.25305 0.25717 0.25788 Eigenvalues --- 0.26597 0.28318 0.31239 0.33162 0.34122 Eigenvalues --- 0.34396 0.34650 0.35024 0.35200 0.35288 Eigenvalues --- 0.35387 0.35402 0.35516 0.35573 0.35765 Eigenvalues --- 0.35918 0.36058 0.36304 0.36754 0.38808 Eigenvalues --- 0.39258 0.39626 0.40749 0.41398 0.41907 Eigenvalues --- 0.42432 0.43359 0.44609 0.44758 0.45318 Eigenvalues --- 0.45419 0.45903 0.46126 0.46178 0.47666 Eigenvalues --- 0.48162 0.49300 0.50535 0.50647 0.51212 Eigenvalues --- 0.52370 0.53099 0.53928 0.54894 0.56348 Eigenvalues --- 0.58800 0.65219 1.26069 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-4.22030709D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.00502 -0.00502 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001415 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 3.38083 -0.00000 0.00000 -0.00000 -0.00000 3.38083 R2 3.20016 0.00000 -0.00000 -0.00000 -0.00000 3.20016 R3 2.56546 0.00000 -0.00000 0.00000 0.00000 2.56546 R4 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R5 1.83169 -0.00000 -0.00000 -0.00000 -0.00000 1.83169 R6 2.68137 -0.00000 -0.00000 -0.00000 -0.00000 2.68137 R7 2.57927 -0.00000 0.00000 -0.00000 -0.00000 2.57927 R8 2.50310 0.00000 -0.00000 0.00000 0.00000 2.50310 R9 2.57742 0.00000 -0.00000 0.00000 0.00000 2.57742 R10 2.50224 0.00000 0.00000 0.00000 0.00000 2.50224 R11 2.55464 -0.00000 0.00000 0.00000 0.00000 2.55464 R12 2.73977 -0.00000 -0.00000 -0.00000 -0.00000 2.73977 R13 2.54523 0.00000 0.00000 0.00000 0.00000 2.54523 R14 2.53654 -0.00000 -0.00000 -0.00000 -0.00000 2.53654 R15 2.19940 0.00000 0.00000 0.00000 0.00000 2.19940 R16 2.04374 -0.00000 -0.00000 0.00000 0.00000 2.04374 R17 2.04035 -0.00000 -0.00000 -0.00000 -0.00000 2.04035 R18 2.94792 0.00000 -0.00000 0.00000 0.00000 2.94792 R19 2.05422 -0.00000 -0.00000 -0.00000 -0.00000 2.05422 R20 2.06376 -0.00000 -0.00000 0.00000 0.00000 2.06376 R21 2.96821 0.00000 0.00000 0.00000 0.00000 2.96821 R22 2.80830 0.00000 0.00000 0.00000 0.00000 2.80830 R23 2.64853 -0.00000 -0.00000 -0.00000 -0.00000 2.64853 R24 2.64328 -0.00000 -0.00000 -0.00000 -0.00000 2.64328 R25 2.62670 -0.00000 -0.00000 0.00000 0.00000 2.62670 R26 2.04579 -0.00000 -0.00000 -0.00000 -0.00000 2.04579 R27 2.64248 0.00000 0.00000 0.00000 0.00000 2.64248 R28 2.62412 0.00000 -0.00000 0.00000 0.00000 2.62412 R29 2.05903 -0.00000 -0.00000 0.00000 0.00000 2.05903 R30 2.59127 -0.00000 -0.00000 -0.00000 -0.00000 2.59127 R31 2.61185 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00086 D96 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D97 3.13938 -0.00000 -0.00000 -0.00000 -0.00000 3.13938 D98 -0.00186 0.00000 -0.00000 0.00000 0.00000 -0.00186 D99 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D100 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D101 -3.14094 -0.00000 -0.00000 -0.00000 -0.00000 -3.14094 D102 0.00017 0.00000 -0.00000 -0.00000 -0.00000 0.00017 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14082 0.00000 -0.00000 0.00000 0.00000 3.14082 D105 -3.14073 0.00000 0.00000 -0.00000 -0.00000 -3.14073 D106 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-6.432977D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176770 5.334062 7.729686 2 9 0 -0.350325 7.448733 1.367400 3 9 0 2.902198 10.173491 4.808707 4 8 0 2.670801 5.922633 5.014256 5 1 0 1.722576 5.726683 4.969656 6 7 0 5.256492 6.050211 1.667468 7 7 0 4.960315 8.130491 2.528252 8 7 0 4.756830 7.180562 3.485584 9 7 0 1.853547 7.720811 8.754273 10 7 0 -0.051110 9.151800 15.999382 11 6 0 5.255930 7.399888 1.464228 12 6 0 4.935182 5.952733 2.948786 13 6 0 4.377069 7.547817 4.835731 14 6 0 2.858307 7.325560 5.114089 15 6 0 1.977287 8.111056 4.077783 16 6 0 1.169443 7.414325 3.168785 17 6 0 0.428484 8.136860 2.240883 18 6 0 0.421584 9.535025 2.219785 19 6 0 1.247550 10.223361 3.098561 20 6 0 2.010472 9.506280 3.984023 21 6 0 2.502489 7.840448 6.461954 22 6 0 2.169854 7.117814 7.592192 23 6 0 1.760444 5.492678 9.363482 24 6 0 1.630364 6.842807 9.744731 25 6 0 1.271624 7.317412 11.095037 26 6 0 1.088929 6.424426 12.164628 27 6 0 0.748866 6.891408 13.427659 28 6 0 0.585920 8.270471 13.641382 29 6 0 0.768118 9.172732 12.578703 30 6 0 1.107663 8.695571 11.320534 31 6 0 0.234521 8.756574 14.942589 32 1 0 5.485319 7.855488 0.510574 33 1 0 4.821752 5.044120 3.520907 34 1 0 1.137640 6.332806 3.132771 35 1 0 -0.268071 10.037110 1.541922 36 1 0 2.501821 8.917385 6.586231 37 1 0 1.622110 4.614069 9.977567 38 1 0 1.213754 5.357017 12.023955 39 1 0 0.610432 6.195830 14.247381 40 1 0 0.642718 10.236766 12.744362 41 1 0 1.248598 9.386039 10.497906 42 1 0 4.628839 8.596374 4.972885 43 1 0 4.941895 6.938275 5.544324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164966 0.000000 3 F 5.698986 5.463132 0.000000 4 O 2.822063 4.975515 4.262111 0.000000 5 H 2.824572 4.498736 4.603424 0.969286 0.000000 6 N 6.837254 5.786389 5.693111 4.231201 4.847440 7 N 6.528634 5.478619 3.689196 4.036921 4.713990 8 N 5.298931 5.535490 3.761375 2.875890 3.677354 9 N 2.617407 7.713428 4.762646 4.229547 4.279839 10 N 9.376910 14.733800 11.618825 11.768998 11.684701 11 C 7.280441 5.607304 4.941504 4.633344 5.250927 12 C 5.554151 5.716239 5.040548 3.065044 3.802085 13 C 4.256407 5.864077 3.011667 2.363143 3.221925 14 C 3.357366 4.934387 2.864593 1.418919 1.966508 15 C 4.592155 3.633542 2.375574 2.479342 2.558427 16 C 5.113122 2.357089 3.647572 2.808021 2.529274 17 C 6.406179 1.357585 4.106196 4.197902 3.863913 18 C 7.147571 2.382231 3.641922 5.090916 4.874202 19 C 6.798236 3.639875 2.380114 4.918515 4.893543 20 C 5.609372 4.080880 1.385803 3.786812 3.916595 21 C 2.827580 5.852048 2.887227 2.408770 2.702447 22 C 1.789057 6.723753 4.197771 2.885335 3.002166 23 C 1.693451 8.498166 6.630203 4.464233 4.400215 24 C 2.575903 8.629598 6.088954 4.930175 4.904648 25 C 4.009808 9.862804 7.094639 6.393669 6.344609 26 C 4.694785 10.940786 8.452988 7.340431 7.256443 27 C 6.077099 12.123064 9.470757 8.684337 8.593166 28 C 6.789805 12.337036 9.327528 9.180761 9.108330 29 C 6.342921 11.398088 8.119646 8.450100 8.407367 30 C 5.033579 10.136331 6.914369 7.064115 7.037475 31 C 8.216562 13.650577 10.574484 10.608415 10.528719 32 H 8.331846 5.912220 5.524454 5.651601 6.210754 33 H 4.979339 6.096732 5.626150 2.761968 3.488504 34 H 4.817562 2.564347 4.546789 2.461465 2.020812 35 H 8.147658 2.595558 4.554238 6.133759 5.855921 36 H 3.775361 6.126001 2.213074 3.386473 3.660754 37 H 2.424667 9.276897 7.698241 5.238945 5.131001 38 H 4.400985 10.971955 8.837933 7.181837 7.082279 39 H 6.758432 12.976392 10.495835 9.464161 9.355914 40 H 7.178914 11.755618 8.251296 9.081817 9.052789 41 H 4.994303 9.469734 5.976743 6.639899 6.646584 42 H 4.924965 6.253694 2.344257 3.314290 4.084300 43 H 3.872367 6.761277 3.894627 2.543692 3.487437 6 7 8 9 10 6 N 0.000000 7 N 2.270734 0.000000 8 N 2.198385 1.363913 0.000000 9 N 8.037022 6.970163 6.039867 0.000000 10 N 15.594686 14.409330 13.549805 7.626733 0.000000 11 C 1.364893 1.324128 2.093581 8.051332 15.572558 12 C 1.324582 2.218133 1.351860 6.806338 14.332313 13 C 3.613045 2.450336 1.449825 4.664017 12.116461 14 C 4.388279 3.428251 2.505482 3.796934 11.414441 15 C 4.561784 3.361529 2.990380 4.694375 12.137630 16 C 4.562754 3.910740 3.608926 5.635566 13.005106 17 C 5.290800 4.540937 4.604168 6.680430 13.804217 18 C 5.985425 4.761086 5.093143 6.931192 13.793027 19 C 5.961109 4.299997 4.660843 6.214263 13.010224 20 C 5.277072 3.565619 3.633165 5.095862 12.196091 21 C 5.811761 4.647477 3.791607 2.385406 9.960072 22 C 6.765313 5.869896 4.853928 1.346880 8.930320 23 C 8.471234 7.994849 6.810063 2.311792 7.791410 24 C 8.889273 8.051353 7.004698 1.342278 6.876006 25 C 10.313294 9.362550 8.370733 2.445515 5.400667 26 C 11.300397 10.524164 9.452568 3.727704 4.841859 27 C 12.622535 11.750264 10.723444 4.873271 3.516119 28 C 13.042945 11.943894 11.032889 5.078666 2.596673 29 C 12.204535 10.939485 10.127358 4.232316 3.517473 30 C 10.834776 9.615948 8.774857 2.844679 4.841748 31 C 14.448994 13.298153 12.417651 6.479916 1.163873 32 H 2.156337 2.102921 3.136384 9.009243 16.499564 33 H 2.153242 3.245035 2.137720 6.585061 14.011786 34 H 4.380857 4.267313 3.733858 5.834411 13.225336 35 H 6.814097 5.651907 6.098140 7.866670 14.486165 36 H 6.324802 4.809427 4.208995 2.559776 9.756014 37 H 9.183081 8.888259 7.652399 3.346918 7.723530 38 H 11.139168 10.578150 9.422446 4.085056 5.639528 39 H 13.411237 12.649205 11.574912 5.834822 3.499272 40 H 12.708726 11.289241 10.582593 4.870006 3.500528 41 H 10.255125 8.880801 8.145212 2.485801 5.657769 42 H 4.219321 2.510608 2.057419 4.771556 11.991416 43 H 3.989692 3.243210 2.081193 4.522612 11.795678 11 12 13 14 15 11 C 0.000000 12 C 2.097867 0.000000 13 C 3.487307 2.533050 0.000000 14 C 4.367562 3.299484 1.559974 0.000000 15 C 4.252755 3.831727 2.578891 1.570710 0.000000 16 C 4.427764 4.045422 3.617374 2.577663 1.401543 17 C 4.944750 5.057851 4.761463 3.849358 2.402843 18 C 5.338593 5.808341 5.141793 4.381364 2.810704 19 C 5.168186 5.644406 4.468801 3.879966 2.439923 20 C 4.617278 4.717345 3.187753 2.598348 1.398765 21 C 5.723005 4.671596 2.498857 1.486088 2.456285 22 C 6.866977 5.528623 3.557356 2.580334 3.657142 23 C 8.846133 7.172094 5.618794 4.756270 5.902672 24 C 9.056588 7.609134 5.669190 4.814950 5.817484 25 C 10.422762 9.035785 6.991122 6.187841 7.097161 26 C 11.524494 9.997394 8.110894 7.324810 8.308487 27 C 12.794368 11.323124 9.349650 8.587997 9.508772 28 C 13.070960 11.773683 9.614288 8.875322 9.665596 29 C 12.116723 10.975796 8.695889 7.968776 8.651872 30 C 10.771892 9.605166 7.352484 6.592545 7.318152 31 C 14.447192 13.183666 10.989558 10.272851 11.022611 32 H 1.081502 3.141338 4.475473 5.326759 5.009648 33 H 3.157227 1.079707 2.862692 3.405630 4.219856 34 H 4.569793 3.820946 3.856193 2.805686 2.181794 35 H 6.121729 6.762783 6.214747 5.466911 3.896397 36 H 6.010227 5.285964 2.908010 2.197315 2.686562 37 H 9.666560 7.884937 6.529560 5.703841 6.867498 38 H 11.490010 9.826627 8.153326 7.370615 8.444487 39 H 13.654281 12.100446 10.227149 9.473450 10.438252 40 H 12.512834 11.520916 9.149988 8.461976 9.022711 41 H 10.080220 9.075665 6.725074 5.985167 6.585936 42 H 3.759720 3.343600 1.087048 2.183962 2.840329 43 H 4.118117 2.776357 1.092096 2.162505 3.509282 16 17 18 19 20 16 C 0.000000 17 C 1.389992 0.000000 18 C 2.440751 1.398342 0.000000 19 C 2.810999 2.399993 1.388623 0.000000 20 C 2.397544 2.723331 2.374432 1.371239 0.000000 21 C 3.578205 4.712408 5.019736 4.308776 3.026090 22 C 4.544807 5.719032 6.145089 5.539656 4.330019 23 C 6.512778 7.713444 8.316581 7.867125 6.716405 24 C 6.616808 7.708879 8.082945 7.466343 6.358014 25 C 7.927503 8.931876 9.187517 8.508158 7.476869 26 C 9.050501 10.092042 10.441316 9.831105 8.790299 27 C 10.280798 11.260450 11.520081 10.864661 9.879852 28 C 10.523724 11.402369 11.492562 10.742561 9.839775 29 C 9.581211 10.395138 10.371042 9.550223 8.690409 30 C 8.252055 9.122143 9.165097 8.363883 7.436175 31 C 11.886891 12.718294 12.747969 11.977424 11.126825 32 H 5.087975 5.352076 5.602112 5.501198 5.183100 33 H 4.368206 5.523070 6.420485 6.306967 5.294209 34 H 1.082586 2.133771 3.405950 3.892258 3.399619 35 H 3.404722 2.141188 1.089592 2.180578 3.381922 36 H 3.964008 4.877499 4.875933 3.929709 2.712879 37 H 7.376033 8.584351 9.265002 8.883985 7.746427 38 H 9.091123 10.200621 10.686676 10.165879 9.082492 39 H 11.159413 12.163745 12.483948 11.871104 10.874544 40 H 9.996764 10.713476 10.550264 9.664755 8.896511 41 H 7.590121 8.391153 8.320663 7.446571 6.559389 42 H 4.076694 5.031696 5.114843 4.194435 2.943064 43 H 4.483436 5.720158 6.182951 5.515589 4.197908 21 22 23 24 25 21 C 0.000000 22 C 1.382131 0.000000 23 C 3.805459 2.438473 0.000000 24 C 3.540130 2.236091 1.408943 0.000000 25 C 4.822246 3.621682 2.562594 1.475558 0.000000 26 C 6.043489 4.749353 3.027459 2.514775 1.405285 27 C 7.245476 6.010253 4.415572 3.787263 2.428143 28 C 7.443275 6.358472 5.234126 4.279367 2.803995 29 C 6.495971 5.572507 4.986497 3.768742 2.428372 30 C 5.126653 4.185462 3.809816 2.487791 1.406077 31 C 8.826332 7.775563 6.641378 5.712146 4.236794 32 H 6.657058 7.854030 9.890982 10.057627 11.405069 33 H 4.674205 5.282815 6.611240 7.221926 8.668259 34 H 3.901186 4.644151 6.317867 6.649879 8.024031 35 H 6.058715 7.146435 9.270573 9.005204 10.051339 36 H 1.084084 2.088209 4.471172 3.878071 4.939902 37 H 4.852229 3.501254 1.080829 2.240882 2.946124 38 H 6.226084 4.863646 2.719447 2.752453 2.170112 39 H 8.179091 6.897346 5.066500 4.661834 3.410629 40 H 6.976370 6.213281 5.931782 4.635967 3.411513 41 H 4.500000 3.799570 4.087440 2.679748 2.153210 42 H 2.703723 3.885038 6.094092 5.902234 7.098407 43 H 2.758018 3.451117 5.176615 5.349651 6.665212 26 27 28 29 30 26 C 0.000000 27 C 1.388871 0.000000 28 C 2.416962 1.405007 0.000000 29 C 2.797778 2.434242 1.405901 0.000000 30 C 2.423003 2.797091 2.416457 1.387790 0.000000 31 C 3.726392 2.457318 1.432800 2.458835 3.726310 32 H 12.537669 13.791828 14.021214 13.024087 11.692940 33 H 9.515941 10.869435 11.435718 10.748072 9.378792 34 H 9.032452 10.317359 10.699993 9.870529 8.521913 35 H 11.301982 12.336950 12.257538 11.118964 9.965621 36 H 6.271333 7.347283 7.339232 6.243448 4.940293 37 H 2.888756 4.225158 5.278874 5.317576 4.327456 38 H 1.083851 2.130930 3.390938 3.881496 3.413502 39 H 2.149204 1.083945 2.161475 3.416328 3.881028 40 H 3.881898 3.416077 2.161986 1.084130 2.149126 41 H 3.402148 3.880254 3.400747 2.146177 1.083202 42 H 8.304787 9.457500 9.570489 8.549024 7.259557 43 H 7.677096 8.929202 9.290404 8.479132 7.152204 31 32 33 34 35 31 C 0.000000 32 H 15.383949 0.000000 33 H 12.856120 4.172076 0.000000 34 H 12.089751 5.300640 3.922249 0.000000 35 H 13.471089 6.238962 7.399502 4.269508 0.000000 36 H 8.659978 6.851459 5.457149 4.524094 5.862691 37 H 6.613410 10.726376 7.218803 7.073896 10.205012 38 H 4.586318 12.531822 9.242152 8.944893 11.574631 39 H 2.679932 14.670339 11.580971 11.127949 13.302476 40 H 2.681379 13.371120 11.379808 10.385978 11.241177 41 H 4.602150 10.956239 8.960927 7.973691 9.106801 42 H 10.896362 4.603769 3.842391 4.549531 6.150362 43 H 10.667378 5.145408 2.774253 4.544726 7.264003 36 37 38 39 40 36 H 0.000000 37 H 5.549197 0.000000 38 H 6.626023 2.215046 0.000000 39 H 8.347301 4.664415 2.451780 0.000000 40 H 6.566552 6.342640 4.965583 4.311527 0.000000 41 H 4.134175 4.814765 4.308487 4.964197 2.477376 42 H 2.688892 7.067250 8.477843 10.388767 8.886839 43 H 3.310046 6.006376 7.641009 9.749666 9.011299 41 42 43 41 H 0.000000 42 H 6.524987 0.000000 43 H 6.646048 1.781527 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): 0.3099630 0.0578091 0.0546214 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7236368018 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41437.chk" B after Tr= 0.000005 -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. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2156. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2860 1260. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2928 230. Error on total polarization charges = 0.01040 SCF Done: E(RB3LYP) = -1754.75204974 A.U. after 5 cycles NFock= 5 Conv=0.18D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001110 -0.000000131 -0.000000415 2 9 -0.000000612 0.000002301 0.000000210 3 9 0.000001191 0.000000072 0.000000521 4 8 -0.000001164 0.000000194 -0.000000388 5 1 -0.000000950 0.000000606 -0.000000379 6 7 -0.000001532 -0.000000525 -0.000000568 7 7 0.000000063 -0.000000620 -0.000000132 8 7 -0.000000754 -0.000000643 -0.000000321 9 7 0.000000176 -0.000000139 0.000000234 10 7 0.000001655 -0.000000558 0.000000605 11 6 -0.000000590 -0.000000527 -0.000000410 12 6 -0.000000899 -0.000000758 -0.000000563 13 6 -0.000000358 -0.000000717 -0.000000436 14 6 -0.000000172 -0.000000184 0.000000019 15 6 -0.000000189 0.000000765 -0.000000047 16 6 -0.000000385 0.000001303 0.000000112 17 6 -0.000000192 0.000001716 0.000000245 18 6 0.000000581 0.000001924 0.000000669 19 6 0.000000929 0.000001065 0.000000523 20 6 0.000000573 0.000000443 0.000000307 21 6 0.000000045 0.000000006 0.000000050 22 6 -0.000000107 -0.000000323 -0.000000256 23 6 -0.000000794 -0.000000193 -0.000000219 24 6 -0.000000086 -0.000000262 -0.000000247 25 6 0.000000236 -0.000000378 0.000000155 26 6 -0.000000050 -0.000000462 -0.000000222 27 6 0.000000273 -0.000000562 0.000000099 28 6 0.000000982 -0.000000422 0.000000371 29 6 0.000001345 -0.000000288 0.000000409 30 6 0.000001003 -0.000000341 0.000000288 31 6 0.000001402 -0.000000615 0.000000258 32 1 -0.000000509 -0.000000452 -0.000000250 33 1 -0.000001607 -0.000000692 -0.000000690 34 1 -0.000000982 0.000001237 -0.000000057 35 1 0.000000745 0.000002173 0.000000706 36 1 0.000000655 -0.000000110 0.000000182 37 1 -0.000001196 -0.000000308 -0.000000532 38 1 -0.000000633 -0.000000450 -0.000000308 39 1 0.000000017 -0.000000571 -0.000000132 40 1 0.000001908 -0.000000356 0.000000640 41 1 0.000001252 -0.000000221 0.000000424 42 1 0.000000339 -0.000000901 -0.000000072 43 1 -0.000000504 -0.000001099 -0.000000384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002301 RMS 0.000000732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000049 Search for a local minimum. Step number 27 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 27 DE= 3.64D-12 DEPred=-6.43D-12 R=-5.66D-01 Trust test=-5.66D-01 RLast= 4.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00035 0.00305 0.00371 0.00681 0.00932 Eigenvalues --- 0.01184 0.01481 0.01505 0.01604 0.01733 Eigenvalues --- 0.01754 0.01774 0.01949 0.01997 0.02017 Eigenvalues --- 0.02019 0.02083 0.02088 0.02109 0.02127 Eigenvalues --- 0.02131 0.02158 0.02159 0.02166 0.02244 Eigenvalues --- 0.02284 0.02320 0.02392 0.02414 0.02430 Eigenvalues --- 0.02514 0.03982 0.04133 0.04734 0.05103 Eigenvalues --- 0.05494 0.06479 0.06729 0.07061 0.07514 Eigenvalues --- 0.07773 0.08263 0.09402 0.11718 0.12931 Eigenvalues --- 0.15116 0.15320 0.15792 0.15981 0.15992 Eigenvalues --- 0.16000 0.16004 0.16008 0.16044 0.16149 Eigenvalues --- 0.16217 0.17569 0.19040 0.19609 0.22048 Eigenvalues --- 0.22501 0.22905 0.23064 0.23604 0.23777 Eigenvalues --- 0.23992 0.24137 0.24197 0.24798 0.24959 Eigenvalues --- 0.25023 0.25143 0.25263 0.25645 0.25791 Eigenvalues --- 0.26608 0.28304 0.31213 0.33176 0.33995 Eigenvalues --- 0.34360 0.34649 0.35019 0.35108 0.35290 Eigenvalues --- 0.35386 0.35402 0.35487 0.35561 0.35697 Eigenvalues --- 0.35921 0.36004 0.36204 0.36566 0.38683 Eigenvalues --- 0.39243 0.39602 0.40603 0.41411 0.41907 Eigenvalues --- 0.42336 0.42907 0.44137 0.44769 0.44968 Eigenvalues --- 0.45415 0.45897 0.46123 0.46190 0.47723 Eigenvalues --- 0.48259 0.49300 0.50526 0.50637 0.51307 Eigenvalues --- 0.52178 0.53068 0.53826 0.54748 0.55395 Eigenvalues --- 0.58810 0.65034 1.25769 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-2.60854868D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.53521942D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002098 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 3.38083 -0.00000 0.00000 -0.00000 -0.00000 3.38083 R2 3.20016 0.00000 0.00000 0.00000 0.00000 3.20016 R3 2.56546 0.00000 0.00000 0.00000 0.00000 2.56546 R4 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R5 1.83169 -0.00000 0.00000 -0.00000 -0.00000 1.83169 R6 2.68137 -0.00000 0.00000 -0.00000 -0.00000 2.68137 R7 2.57927 0.00000 0.00000 -0.00000 -0.00000 2.57927 R8 2.50310 -0.00000 0.00000 -0.00000 -0.00000 2.50310 R9 2.57742 -0.00000 0.00000 -0.00000 -0.00000 2.57742 R10 2.50224 -0.00000 0.00000 0.00000 0.00000 2.50224 R11 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R12 2.73977 -0.00000 0.00000 -0.00000 -0.00000 2.73977 R13 2.54523 0.00000 0.00000 0.00000 0.00000 2.54523 R14 2.53654 -0.00000 0.00000 -0.00000 -0.00000 2.53654 R15 2.19940 0.00000 0.00000 0.00000 0.00000 2.19940 R16 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R17 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R18 2.94792 -0.00000 0.00000 0.00000 0.00000 2.94792 R19 2.05422 -0.00000 0.00000 -0.00000 -0.00000 2.05422 R20 2.06376 -0.00000 0.00000 -0.00000 -0.00000 2.06376 R21 2.96821 0.00000 0.00000 0.00000 0.00000 2.96821 R22 2.80830 0.00000 0.00000 0.00000 0.00000 2.80830 R23 2.64853 -0.00000 0.00000 -0.00000 -0.00000 2.64853 R24 2.64328 -0.00000 0.00000 -0.00000 -0.00000 2.64328 R25 2.62670 -0.00000 0.00000 -0.00000 -0.00000 2.62670 R26 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R27 2.64248 0.00000 0.00000 0.00000 0.00000 2.64248 R28 2.62412 -0.00000 0.00000 -0.00000 -0.00000 2.62412 R29 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R30 2.59127 -0.00000 0.00000 -0.00000 -0.00000 2.59127 R31 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R32 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R33 2.66252 -0.00000 0.00000 -0.00000 -0.00000 2.66252 R34 2.04247 -0.00000 0.00000 -0.00000 -0.00000 2.04247 R35 2.78840 0.00000 0.00000 0.00000 0.00000 2.78840 R36 2.65560 -0.00000 0.00000 -0.00000 -0.00000 2.65560 R37 2.65710 -0.00000 0.00000 -0.00000 -0.00000 2.65710 R38 2.62459 0.00000 0.00000 0.00000 0.00000 2.62459 R39 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R40 2.65508 0.00000 0.00000 0.00000 0.00000 2.65508 R41 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 R42 2.65677 0.00000 0.00000 0.00000 0.00000 2.65677 R43 2.70760 -0.00000 0.00000 -0.00000 -0.00000 2.70760 R44 2.62254 0.00000 0.00000 -0.00000 -0.00000 2.62254 R45 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R46 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 A1 1.55060 0.00000 0.00000 0.00000 0.00000 1.55060 A2 1.90964 0.00000 0.00000 0.00000 0.00000 1.90964 A3 1.78924 0.00000 0.00000 0.00000 0.00000 1.78924 A4 1.78548 0.00000 0.00000 -0.00000 -0.00000 1.78548 A5 1.91153 0.00000 0.00000 0.00000 0.00000 1.91153 A6 2.11332 0.00000 0.00000 0.00000 0.00000 2.11332 A7 2.25804 -0.00000 0.00000 -0.00000 -0.00000 2.25804 A8 1.96368 0.00000 0.00000 -0.00000 -0.00000 1.96368 A9 2.01092 -0.00000 0.00000 -0.00000 -0.00000 2.01092 A10 2.15051 0.00000 0.00000 0.00000 0.00000 2.15051 A11 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A12 1.92759 -0.00000 0.00000 -0.00000 -0.00000 1.92759 A13 2.21429 0.00000 0.00000 0.00000 0.00000 2.21429 A14 2.14130 -0.00000 0.00000 0.00000 0.00000 2.14130 A15 1.96611 0.00000 0.00000 0.00000 0.00000 1.96611 A16 1.87672 -0.00000 0.00000 0.00000 0.00000 1.87672 A17 1.90432 -0.00000 0.00000 -0.00000 -0.00000 1.90432 A18 1.91815 0.00000 0.00000 0.00000 0.00000 1.91815 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91423 0.00000 0.00000 -0.00000 -0.00000 1.91423 A21 1.83068 -0.00000 0.00000 -0.00000 -0.00000 1.83068 A22 1.95402 0.00000 0.00000 0.00000 0.00000 1.95402 A23 1.95491 0.00000 0.00000 0.00000 0.00000 1.95491 A24 1.93597 0.00000 0.00000 -0.00000 -0.00000 1.93597 A25 1.92366 0.00000 0.00000 0.00000 0.00000 1.92366 A26 1.86590 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2.03567 A45 2.01031 0.00000 0.00000 0.00000 0.00000 2.01031 A46 1.96164 -0.00000 0.00000 -0.00000 -0.00000 1.96164 A47 2.19347 0.00000 0.00000 0.00000 0.00000 2.19347 A48 2.12703 -0.00000 0.00000 -0.00000 -0.00000 2.12703 A49 1.95359 -0.00000 0.00000 -0.00000 -0.00000 1.95359 A50 2.09841 -0.00000 0.00000 0.00000 0.00000 2.09841 A51 2.23117 0.00000 0.00000 -0.00000 -0.00000 2.23117 A52 1.99521 0.00000 0.00000 0.00000 0.00000 1.99521 A53 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A54 2.18742 -0.00000 0.00000 -0.00000 -0.00000 2.18742 A55 2.12202 0.00000 0.00000 -0.00000 -0.00000 2.12202 A56 2.08331 -0.00000 0.00000 -0.00000 -0.00000 2.08331 A57 2.07786 0.00000 0.00000 0.00000 0.00000 2.07786 A58 2.10637 -0.00000 0.00000 -0.00000 -0.00000 2.10637 A59 2.10837 0.00000 0.00000 -0.00000 -0.00000 2.10837 A60 2.06844 -0.00000 0.00000 0.00000 0.00000 2.06844 A61 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A62 2.09813 0.00000 0.00000 0.00000 0.00000 2.09813 A63 2.09441 -0.00000 0.00000 0.00000 0.00000 2.09441 A64 2.09429 -0.00000 0.00000 0.00000 0.00000 2.09429 A65 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A66 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A67 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A68 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A69 2.09935 0.00000 0.00000 -0.00000 -0.00000 2.09935 A70 2.10706 0.00000 0.00000 -0.00000 -0.00000 2.10706 A71 2.08038 -0.00000 0.00000 -0.00000 -0.00000 2.08038 A72 2.09575 -0.00000 0.00000 0.00000 0.00000 2.09575 A73 3.14194 -0.00000 0.00000 0.00000 0.00000 3.14194 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00680 -0.00000 0.00000 -0.00000 -0.00000 -0.00681 D2 3.08626 -0.00000 0.00000 -0.00000 -0.00000 3.08626 D3 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D4 3.13770 0.00000 0.00000 -0.00000 -0.00000 3.13769 D5 -2.91225 0.00000 0.00000 0.00000 0.00000 -2.91225 D6 -0.81136 0.00000 0.00000 0.00000 0.00000 -0.81135 D7 1.28440 -0.00000 0.00000 0.00000 0.00000 1.28441 D8 0.00206 -0.00000 0.00000 -0.00000 -0.00000 0.00206 D9 3.13620 -0.00000 0.00000 -0.00000 -0.00000 3.13620 D10 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00401 D11 3.13781 0.00000 0.00000 0.00000 0.00000 3.13781 D12 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00318 D13 -3.12097 0.00000 0.00000 0.00000 0.00000 -3.12097 D14 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D15 -3.13359 -0.00000 0.00000 -0.00000 -0.00000 -3.13359 D16 0.00478 -0.00000 0.00000 -0.00001 -0.00001 0.00477 D17 -3.13704 -0.00000 0.00000 -0.00000 -0.00000 -3.13704 D18 3.11999 -0.00000 0.00000 -0.00000 -0.00000 3.11999 D19 -0.02183 0.00000 0.00000 0.00000 0.00000 -0.02183 D20 1.78875 0.00000 0.00000 0.00000 0.00000 1.78875 D21 -0.32726 0.00000 0.00000 0.00000 0.00000 -0.32726 D22 -2.40230 0.00000 0.00000 0.00000 0.00000 -2.40230 D23 -1.32381 0.00000 0.00000 -0.00000 -0.00000 -1.32381 D24 2.84336 -0.00000 0.00000 -0.00000 -0.00000 2.84336 D25 0.76833 -0.00000 0.00000 -0.00000 -0.00000 0.76833 D26 0.01025 0.00000 0.00000 0.00000 0.00000 0.01026 D27 -3.08492 0.00000 0.00000 0.00000 0.00000 -3.08492 D28 -0.00914 0.00000 0.00000 -0.00000 -0.00000 -0.00914 D29 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D30 1.13026 -0.00000 0.00000 -0.00001 -0.00001 1.13025 D31 -0.98256 -0.00000 0.00000 -0.00001 -0.00001 -0.98257 D32 -3.04561 -0.00000 0.00000 -0.00001 -0.00001 -3.04562 D33 -3.06068 -0.00000 0.00000 -0.00001 -0.00001 -3.06069 D34 1.10968 -0.00000 0.00000 -0.00001 -0.00001 1.10967 D35 -0.95337 0.00000 0.00000 -0.00001 -0.00001 -0.95338 D36 -0.97350 -0.00000 0.00000 -0.00001 -0.00001 -0.97351 D37 -3.08633 -0.00000 0.00000 -0.00001 -0.00001 -3.08634 D38 1.13381 0.00000 0.00000 -0.00001 -0.00001 1.13380 D39 -0.03741 0.00000 0.00000 0.00000 0.00000 -0.03741 D40 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D41 2.00100 -0.00000 0.00000 0.00000 0.00000 2.00100 D42 -1.09007 -0.00000 0.00000 0.00000 0.00000 -1.09007 D43 -2.18442 0.00000 0.00000 0.00000 0.00000 -2.18442 D44 1.00769 0.00000 0.00000 0.00000 0.00000 1.00769 D45 0.12734 -0.00000 0.00000 0.00000 0.00000 0.12734 D46 -3.01583 0.00000 0.00000 0.00000 0.00000 -3.01583 D47 -1.90376 0.00000 0.00000 0.00000 0.00000 -1.90376 D48 1.23625 0.00000 0.00000 0.00000 0.00000 1.23626 D49 2.27379 -0.00000 0.00000 0.00000 0.00000 2.27379 D50 -0.86938 0.00000 0.00000 0.00000 0.00000 -0.86938 D51 -3.11221 0.00000 0.00000 0.00000 0.00000 -3.11221 D52 -0.02217 0.00000 0.00000 0.00000 0.00000 -0.02217 D53 -0.01905 0.00000 0.00000 0.00000 0.00000 -0.01905 D54 3.07100 0.00000 0.00000 0.00000 0.00000 3.07100 D55 0.04804 -0.00000 0.00000 -0.00000 -0.00000 0.04803 D56 -3.13254 -0.00000 0.00000 -0.00000 -0.00000 -3.13254 D57 -3.04419 -0.00000 0.00000 -0.00000 -0.00000 -3.04420 D58 0.05841 -0.00000 0.00000 -0.00000 -0.00000 0.05841 D59 -3.14067 -0.00000 0.00000 -0.00000 -0.00000 -3.14067 D60 -0.04562 -0.00000 0.00000 -0.00000 -0.00000 -0.04562 D61 0.05060 -0.00000 0.00000 -0.00000 -0.00000 0.05060 D62 -3.13753 -0.00000 0.00000 -0.00000 -0.00000 -3.13753 D63 -3.11543 0.00000 0.00000 0.00000 0.00000 -3.11543 D64 0.07339 -0.00000 0.00000 -0.00000 -0.00000 0.07339 D65 0.07336 0.00000 0.00000 -0.00000 -0.00000 0.07336 D66 -3.02100 -0.00000 0.00000 -0.00000 -0.00000 -3.02100 D67 -0.03432 -0.00000 0.00000 -0.00000 -0.00000 -0.03432 D68 3.05777 0.00000 0.00000 0.00000 0.00000 3.05777 D69 3.07051 0.00000 0.00000 0.00000 0.00000 3.07051 D70 -0.03126 0.00000 0.00000 0.00000 0.00000 -0.03126 D71 0.06485 0.00000 0.00000 -0.00000 -0.00000 0.06485 D72 -3.12958 0.00000 0.00000 -0.00000 -0.00000 -3.12958 D73 -3.07519 0.00000 0.00000 0.00000 0.00000 -3.07519 D74 0.01356 0.00000 0.00000 -0.00000 -0.00000 0.01356 D75 0.00379 -0.00000 0.00000 0.00000 0.00000 0.00379 D76 3.13673 -0.00000 0.00000 -0.00000 -0.00000 3.13673 D77 -3.13170 0.00000 0.00000 0.00000 0.00000 -3.13169 D78 0.00125 0.00000 0.00000 0.00000 0.00000 0.00125 D79 -3.09293 0.00000 0.00000 0.00003 0.00003 -3.09290 D80 0.04881 0.00000 0.00000 0.00003 0.00003 0.04884 D81 0.05780 0.00000 0.00000 0.00003 0.00003 0.05783 D82 -3.08365 0.00000 0.00000 0.00003 0.00003 -3.08362 D83 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D84 0.00631 -0.00000 0.00000 0.00000 0.00000 0.00631 D85 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D86 -3.13543 0.00000 0.00000 0.00000 0.00000 -3.13543 D87 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D88 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D89 -0.00187 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D90 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D91 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D92 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D93 3.13688 0.00000 0.00000 -0.00000 -0.00000 3.13688 D94 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00336 D95 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D96 3.14108 -0.00000 0.00000 -0.00000 -0.00000 3.14108 D97 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D98 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D99 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D100 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D101 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D102 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.14073 0.00000 0.00000 0.00000 0.00000 -3.14073 D106 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-5.026833D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176762 5.334065 7.729680 2 9 0 -0.350326 7.448751 1.367394 3 9 0 2.902199 10.173498 4.808709 4 8 0 2.670795 5.922640 5.014251 5 1 0 1.722570 5.726692 4.969647 6 7 0 5.256496 6.050182 1.667486 7 7 0 4.960320 8.130472 2.528247 8 7 0 4.756831 7.180552 3.485588 9 7 0 1.853542 7.720814 8.754270 10 7 0 -0.051103 9.151790 15.999386 11 6 0 5.255936 7.399857 1.464232 12 6 0 4.935186 5.952718 2.948805 13 6 0 4.377065 7.547821 4.835730 14 6 0 2.858303 7.325567 5.114086 15 6 0 1.977285 8.111066 4.077780 16 6 0 1.169441 7.414338 3.168782 17 6 0 0.428485 8.136875 2.240880 18 6 0 0.421588 9.535041 2.219783 19 6 0 1.247555 10.223373 3.098560 20 6 0 2.010474 9.506290 3.984022 21 6 0 2.502483 7.840453 6.461952 22 6 0 2.169848 7.117818 7.592189 23 6 0 1.760439 5.492680 9.363477 24 6 0 1.630361 6.842808 9.744728 25 6 0 1.271623 7.317411 11.095036 26 6 0 1.088962 6.424426 12.164633 27 6 0 0.748900 6.891405 13.427665 28 6 0 0.585923 8.270466 13.641384 29 6 0 0.768088 9.172725 12.578698 30 6 0 1.107631 8.695567 11.320527 31 6 0 0.234526 8.756566 14.942592 32 1 0 5.485327 7.855447 0.510574 33 1 0 4.821755 5.044111 3.520935 34 1 0 1.137636 6.332819 3.132767 35 1 0 -0.268064 10.037128 1.541919 36 1 0 2.501817 8.917390 6.586231 37 1 0 1.622104 4.614070 9.977562 38 1 0 1.213814 5.357019 12.023964 39 1 0 0.610493 6.195828 14.247392 40 1 0 0.642664 10.236757 12.744354 41 1 0 1.248541 9.386035 10.497895 42 1 0 4.628835 8.596380 4.972875 43 1 0 4.941889 6.938287 5.544332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164967 0.000000 3 F 5.698986 5.463132 0.000000 4 O 2.822064 4.975515 4.262111 0.000000 5 H 2.824576 4.498734 4.603424 0.969286 0.000000 6 N 6.837235 5.786406 5.693130 4.231188 4.847426 7 N 6.528629 5.478621 3.689217 4.036912 4.713981 8 N 5.298923 5.535497 3.761387 2.875882 3.677347 9 N 2.617408 7.713429 4.762646 4.229548 4.279843 10 N 9.376909 14.733806 11.618827 11.768998 11.684706 11 C 7.280429 5.607311 4.941527 4.633331 5.250913 12 C 5.554134 5.716258 5.040562 3.065035 3.802077 13 C 4.256407 5.864077 3.011667 2.363143 3.221924 14 C 3.357367 4.934387 2.864593 1.418919 1.966508 15 C 4.592156 3.633542 2.375574 2.479342 2.558426 16 C 5.113123 2.357089 3.647572 2.808021 2.529272 17 C 6.406180 1.357585 4.106196 4.197902 3.863911 18 C 7.147573 2.382231 3.641922 5.090916 4.874200 19 C 6.798238 3.639875 2.380114 4.918515 4.893542 20 C 5.609373 4.080880 1.385803 3.786812 3.916594 21 C 2.827581 5.852048 2.887227 2.408770 2.702449 22 C 1.789057 6.723753 4.197771 2.885336 3.002169 23 C 1.693451 8.498170 6.630203 4.464234 4.400221 24 C 2.575903 8.629601 6.088954 4.930175 4.904653 25 C 4.009807 9.862808 7.094640 6.393670 6.344615 26 C 4.694784 10.940802 8.452987 7.340432 7.256453 27 C 6.077099 12.123080 9.470757 8.684338 8.593176 28 C 6.789805 12.337042 9.327530 9.180762 9.108335 29 C 6.342921 11.398082 8.119649 8.450101 8.407368 30 C 5.033579 10.136323 6.914372 7.064115 7.037475 31 C 8.216561 13.650583 10.574486 10.608416 10.528725 32 H 8.331835 5.912223 5.524480 5.651588 6.210738 33 H 4.979317 6.096757 5.626159 2.761962 3.488500 34 H 4.817562 2.564347 4.546788 2.461464 2.020808 35 H 8.147660 2.595558 4.554238 6.133758 5.855920 36 H 3.775361 6.126000 2.213074 3.386473 3.660755 37 H 2.424667 9.276900 7.698242 5.238947 5.131007 38 H 4.400985 10.971980 8.837931 7.181838 7.082293 39 H 6.758432 12.976414 10.495833 9.464162 9.355927 40 H 7.178913 11.755604 8.251301 9.081818 9.052787 41 H 4.994303 9.469714 5.976748 6.639899 6.646580 42 H 4.924971 6.253686 2.344253 3.314290 4.084299 43 H 3.872364 6.761281 3.894620 2.543697 3.487440 6 7 8 9 10 6 N 0.000000 7 N 2.270734 0.000000 8 N 2.198385 1.363913 0.000000 9 N 8.037015 6.970169 6.039866 0.000000 10 N 15.594676 14.409338 13.549802 7.626734 0.000000 11 C 1.364893 1.324128 2.093581 8.051332 15.572560 12 C 1.324582 2.218133 1.351860 6.806329 14.332299 13 C 3.613045 2.450336 1.449825 4.664017 12.116460 14 C 4.388278 3.428252 2.505482 3.796934 11.414442 15 C 4.561796 3.361536 2.990388 4.694376 12.137633 16 C 4.562765 3.910742 3.608932 5.635566 13.005109 17 C 5.290818 4.540942 4.604176 6.680431 13.804222 18 C 5.985449 4.761098 5.093153 6.931193 13.793034 19 C 5.961133 4.300014 4.660855 6.214265 13.010231 20 C 5.277090 3.565635 3.633177 5.095863 12.196095 21 C 5.811760 4.647483 3.791608 2.385406 9.960073 22 C 6.765304 5.869899 4.853925 1.346880 8.930321 23 C 8.471216 7.994845 6.810055 2.311792 7.791409 24 C 8.889260 8.051354 7.004692 1.342278 6.876006 25 C 10.313281 9.362554 8.370728 2.445516 5.400666 26 C 11.300375 10.524159 9.452555 3.727704 4.841859 27 C 12.622515 11.750262 10.723432 4.873271 3.516119 28 C 13.042934 11.943900 11.032885 5.078666 2.596673 29 C 12.204533 10.939500 10.127362 4.232317 3.517473 30 C 10.834775 9.615963 8.774862 2.844680 4.841748 31 C 14.448983 13.298160 12.417648 6.479917 1.163873 32 H 2.156337 2.102921 3.136384 9.009246 16.499572 33 H 2.153243 3.245036 2.137720 6.585045 14.011763 34 H 4.380861 4.267309 3.733860 5.834411 13.225338 35 H 6.814122 5.651919 6.098151 7.866673 14.486174 36 H 6.324807 4.809439 4.208999 2.559776 9.756015 37 H 9.183060 8.888254 7.652389 3.346918 7.723528 38 H 11.139137 10.578137 9.422425 4.085055 5.639528 39 H 13.411211 12.649198 11.574896 5.834821 3.499272 40 H 12.708731 11.289262 10.582603 4.870007 3.500529 41 H 10.255132 8.880823 8.145225 2.485803 5.657769 42 H 4.219322 2.510609 2.057419 4.771563 11.991424 43 H 3.989691 3.243210 2.081192 4.522603 11.795666 11 12 13 14 15 11 C 0.000000 12 C 2.097868 0.000000 13 C 3.487307 2.533050 0.000000 14 C 4.367562 3.299485 1.559974 0.000000 15 C 4.252764 3.831739 2.578891 1.570710 0.000000 16 C 4.427770 4.045437 3.617374 2.577663 1.401542 17 C 4.944762 5.057871 4.761463 3.849358 2.402843 18 C 5.338613 5.808363 5.141792 4.381364 2.810704 19 C 5.168210 5.644426 4.468800 3.879966 2.439923 20 C 4.617297 4.717361 3.187752 2.598348 1.398765 21 C 5.723009 4.671594 2.498857 1.486088 2.456285 22 C 6.866975 5.528614 3.557355 2.580334 3.657142 23 C 8.846123 7.172076 5.618793 4.756270 5.902674 24 C 9.056584 7.609120 5.669188 4.814950 5.817485 25 C 10.422760 9.035771 6.991121 6.187841 7.097163 26 C 11.524483 9.997371 8.110885 7.324809 8.308493 27 C 12.794359 11.323102 9.349642 8.587996 9.508778 28 C 13.070960 11.773669 9.614286 8.875322 9.665599 29 C 12.116732 10.975791 8.695894 7.968778 8.651871 30 C 10.771901 9.605162 7.352490 6.592546 7.318151 31 C 14.447193 13.183653 10.989556 10.272852 11.022613 32 H 1.081502 3.141338 4.475473 5.326758 5.009657 33 H 3.157227 1.079707 2.862691 3.405630 4.219869 34 H 4.569790 3.820956 3.856193 2.805685 2.181794 35 H 6.121749 6.762806 6.214746 5.466911 3.896396 36 H 6.010237 5.285966 2.908011 2.197315 2.686562 37 H 9.666547 7.884917 6.529559 5.703841 6.867500 38 H 11.489990 9.826595 8.153311 7.370613 8.444495 39 H 13.654267 12.100419 10.227137 9.473449 10.438260 40 H 12.512851 11.520917 9.149998 8.461978 9.022709 41 H 10.080237 9.075669 6.725087 5.985170 6.585931 42 H 3.759720 3.343600 1.087047 2.183962 2.840324 43 H 4.118116 2.776356 1.092096 2.162505 3.509282 16 17 18 19 20 16 C 0.000000 17 C 1.389992 0.000000 18 C 2.440751 1.398342 0.000000 19 C 2.810999 2.399993 1.388623 0.000000 20 C 2.397544 2.723331 2.374432 1.371239 0.000000 21 C 3.578204 4.712408 5.019736 4.308777 3.026090 22 C 4.544807 5.719033 6.145090 5.539657 4.330019 23 C 6.512780 7.713447 8.316585 7.867128 6.716407 24 C 6.616810 7.708882 8.082949 7.466346 6.358015 25 C 7.927505 8.931880 9.187522 8.508162 7.476871 26 C 9.050510 10.092056 10.441329 9.831115 8.790305 27 C 10.280808 11.260463 11.520094 10.864671 9.879858 28 C 10.523727 11.402374 11.492568 10.742567 9.839778 29 C 9.581207 10.395133 10.371039 9.550223 8.690410 30 C 8.252050 9.122137 9.165093 8.363882 7.436176 31 C 11.886894 12.718299 12.747976 11.977430 11.126829 32 H 5.087978 5.352085 5.602132 5.501223 5.183120 33 H 4.368225 5.523093 6.420508 6.306986 5.294223 34 H 1.082586 2.133771 3.405950 3.892258 3.399618 35 H 3.404722 2.141188 1.089592 2.180578 3.381921 36 H 3.964007 4.877498 4.875932 3.929709 2.712879 37 H 7.376035 8.584354 9.265006 8.883988 7.746429 38 H 9.091137 10.200641 10.686695 10.165893 9.082499 39 H 11.159426 12.163763 12.483966 11.871117 10.874551 40 H 9.996756 10.713466 10.550255 9.664751 8.896510 41 H 7.590109 8.391138 8.320649 7.446563 6.559386 42 H 4.076688 5.031688 5.114834 4.194427 2.943057 43 H 4.483439 5.720160 6.182950 5.515586 4.197905 21 22 23 24 25 21 C 0.000000 22 C 1.382131 0.000000 23 C 3.805459 2.438473 0.000000 24 C 3.540130 2.236091 1.408943 0.000000 25 C 4.822246 3.621682 2.562593 1.475558 0.000000 26 C 6.043488 4.749353 3.027458 2.514775 1.405285 27 C 7.245475 6.010253 4.415571 3.787263 2.428143 28 C 7.443276 6.358472 5.234125 4.279367 2.803994 29 C 6.495972 5.572508 4.986496 3.768741 2.428372 30 C 5.126655 4.185464 3.809815 2.487791 1.406077 31 C 8.826333 7.775564 6.641377 5.712146 4.236794 32 H 6.657062 7.854029 9.890974 10.057625 11.405070 33 H 4.674198 5.282800 6.611215 7.221905 8.668237 34 H 3.901184 4.644150 6.317869 6.649879 8.024032 35 H 6.058716 7.146436 9.270578 9.005209 10.051345 36 H 1.084084 2.088209 4.471172 3.878071 4.939902 37 H 4.852230 3.501254 1.080829 2.240882 2.946122 38 H 6.226082 4.863645 2.719447 2.752452 2.170112 39 H 8.179089 6.897346 5.066500 4.661834 3.410629 40 H 6.976373 6.213282 5.931781 4.635967 3.411513 41 H 4.500003 3.799571 4.087439 2.679748 2.153210 42 H 2.703728 3.885045 6.094099 5.902241 7.098414 43 H 2.758012 3.451111 5.176608 5.349642 6.665201 26 27 28 29 30 26 C 0.000000 27 C 1.388871 0.000000 28 C 2.416962 1.405007 0.000000 29 C 2.797778 2.434242 1.405901 0.000000 30 C 2.423003 2.797091 2.416457 1.387790 0.000000 31 C 3.726392 2.457317 1.432800 2.458835 3.726310 32 H 12.537661 13.791822 14.021218 13.024100 11.692952 33 H 9.515909 10.869404 11.435695 10.748057 9.378779 34 H 9.032461 10.317367 10.699994 9.870523 8.521907 35 H 11.301999 12.336967 12.257546 11.118961 9.965617 36 H 6.271332 7.347282 7.339233 6.243450 4.940296 37 H 2.888755 4.225157 5.278872 5.317573 4.327453 38 H 1.083851 2.130930 3.390938 3.881496 3.413502 39 H 2.149204 1.083945 2.161475 3.416328 3.881028 40 H 3.881898 3.416077 2.161986 1.084130 2.149126 41 H 3.402148 3.880254 3.400747 2.146177 1.083202 42 H 8.304786 9.457500 9.570496 8.549040 7.259574 43 H 7.677076 8.929183 9.290392 8.479130 7.152203 31 32 33 34 35 31 C 0.000000 32 H 15.383955 0.000000 33 H 12.856097 4.172076 0.000000 34 H 12.089752 5.300634 3.922267 0.000000 35 H 13.471098 6.238983 7.399526 4.269508 0.000000 36 H 8.659979 6.851472 5.457146 4.524092 5.862691 37 H 6.613408 10.726364 7.218776 7.073897 10.205017 38 H 4.586318 12.531804 9.242113 8.944907 11.574655 39 H 2.679932 14.670328 11.580935 11.127961 13.302500 40 H 2.681379 13.371141 11.379799 10.385968 11.241167 41 H 4.602150 10.956260 8.960922 7.973678 9.106785 42 H 10.896369 4.603769 3.842391 4.549525 6.150353 43 H 10.667366 5.145408 2.774251 4.544731 7.264003 36 37 38 39 40 36 H 0.000000 37 H 5.549197 0.000000 38 H 6.626019 2.215047 0.000000 39 H 8.347299 4.664414 2.451781 0.000000 40 H 6.566556 6.342637 4.965583 4.311528 0.000000 41 H 4.134180 4.814763 4.308487 4.964197 2.477376 42 H 2.688897 7.067257 8.477835 10.388763 8.886860 43 H 3.310038 6.006371 7.640981 9.749641 9.011302 41 42 43 41 H 0.000000 42 H 6.525012 0.000000 43 H 6.646057 1.781527 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): 0.3099623 0.0578091 0.0546214 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7232348112 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41437.chk" B after Tr= -0.000032 0.000018 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2538. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1915 1871. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2538. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2540 1386. Error on total polarization charges = 0.01040 SCF Done: E(RB3LYP) = -1754.75204974 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001047 -0.000000150 -0.000000393 2 9 -0.000000591 0.000002348 0.000000248 3 9 0.000001214 0.000000092 0.000000503 4 8 -0.000001060 0.000000131 -0.000000246 5 1 -0.000001133 0.000000580 -0.000000300 6 7 -0.000001031 -0.000000501 -0.000000598 7 7 -0.000000323 -0.000000683 -0.000000212 8 7 -0.000000402 -0.000000534 -0.000000115 9 7 0.000000264 -0.000000170 0.000000107 10 7 0.000001679 -0.000000597 0.000000502 11 6 -0.000000650 -0.000000556 -0.000000421 12 6 -0.000001525 -0.000000655 -0.000000716 13 6 -0.000000167 -0.000000822 -0.000000227 14 6 -0.000000259 -0.000000058 -0.000000160 15 6 0.000000040 0.000000585 0.000000176 16 6 -0.000000456 0.000001267 0.000000003 17 6 -0.000000257 0.000001700 0.000000185 18 6 0.000000578 0.000001716 0.000000544 19 6 0.000000995 0.000001245 0.000000601 20 6 0.000000540 0.000000564 0.000000302 21 6 0.000000071 -0.000000080 0.000000021 22 6 -0.000000180 -0.000000186 -0.000000159 23 6 -0.000000825 -0.000000237 -0.000000411 24 6 -0.000000090 -0.000000241 -0.000000097 25 6 0.000000255 -0.000000337 0.000000079 26 6 -0.000000048 -0.000000427 -0.000000194 27 6 0.000000264 -0.000000462 0.000000030 28 6 0.000001002 -0.000000490 0.000000285 29 6 0.000001363 -0.000000362 0.000000441 30 6 0.000000990 -0.000000344 0.000000286 31 6 0.000001366 -0.000000535 0.000000435 32 1 -0.000000478 -0.000000473 -0.000000276 33 1 -0.000001637 -0.000000697 -0.000000719 34 1 -0.000001017 0.000001221 -0.000000139 35 1 0.000000666 0.000002223 0.000000675 36 1 0.000000643 -0.000000103 0.000000208 37 1 -0.000001210 -0.000000324 -0.000000517 38 1 -0.000000632 -0.000000504 -0.000000324 39 1 0.000000009 -0.000000597 -0.000000105 40 1 0.000001906 -0.000000328 0.000000657 41 1 0.000001264 -0.000000209 0.000000418 42 1 0.000000316 -0.000000867 -0.000000025 43 1 -0.000000405 -0.000001142 -0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002348 RMS 0.000000730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000038 Search for a local minimum. Step number 28 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 28 DE= -1.14D-11 DEPred=-5.03D-12 R= 2.26D+00 Trust test= 2.26D+00 RLast= 6.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00035 0.00298 0.00383 0.00679 0.00923 Eigenvalues --- 0.01180 0.01476 0.01502 0.01603 0.01733 Eigenvalues --- 0.01755 0.01774 0.01950 0.01993 0.02016 Eigenvalues --- 0.02019 0.02083 0.02088 0.02104 0.02127 Eigenvalues --- 0.02131 0.02154 0.02159 0.02166 0.02243 Eigenvalues --- 0.02277 0.02319 0.02399 0.02415 0.02430 Eigenvalues --- 0.02517 0.03993 0.04170 0.04745 0.05098 Eigenvalues --- 0.05484 0.06474 0.06728 0.07063 0.07510 Eigenvalues --- 0.07788 0.08263 0.09403 0.11759 0.12929 Eigenvalues --- 0.14959 0.15269 0.15800 0.15975 0.15986 Eigenvalues --- 0.16000 0.16004 0.16007 0.16051 0.16153 Eigenvalues --- 0.16223 0.17562 0.18949 0.19647 0.22047 Eigenvalues --- 0.22493 0.22914 0.23060 0.23542 0.23774 Eigenvalues --- 0.23995 0.24144 0.24198 0.24744 0.24971 Eigenvalues --- 0.25019 0.25134 0.25239 0.25660 0.25796 Eigenvalues --- 0.26611 0.28304 0.31211 0.33194 0.33827 Eigenvalues --- 0.34382 0.34658 0.35000 0.35059 0.35291 Eigenvalues --- 0.35385 0.35402 0.35478 0.35564 0.35677 Eigenvalues --- 0.35922 0.35983 0.36263 0.36586 0.38515 Eigenvalues --- 0.39226 0.39639 0.40515 0.41412 0.41908 Eigenvalues --- 0.42335 0.42647 0.44043 0.44788 0.44950 Eigenvalues --- 0.45520 0.45903 0.46124 0.46209 0.47690 Eigenvalues --- 0.48315 0.49304 0.50551 0.50628 0.51281 Eigenvalues --- 0.52161 0.53055 0.53664 0.54456 0.55280 Eigenvalues --- 0.58797 0.64991 1.25651 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-2.33084450D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.46261371D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004040 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 3.38083 -0.00000 0.00000 -0.00000 -0.00000 3.38083 R2 3.20016 -0.00000 0.00000 -0.00000 -0.00000 3.20016 R3 2.56546 -0.00000 0.00000 -0.00000 -0.00000 2.56546 R4 2.61879 0.00000 0.00000 -0.00000 -0.00000 2.61879 R5 1.83169 0.00000 0.00000 0.00000 0.00000 1.83169 R6 2.68137 -0.00000 0.00000 0.00000 0.00000 2.68137 R7 2.57927 -0.00000 0.00000 -0.00000 -0.00000 2.57927 R8 2.50310 0.00000 0.00000 0.00000 0.00000 2.50310 R9 2.57742 0.00000 0.00000 0.00000 0.00000 2.57742 R10 2.50224 0.00000 0.00000 0.00000 0.00000 2.50224 R11 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R12 2.73977 -0.00000 0.00000 0.00000 0.00000 2.73977 R13 2.54523 0.00000 0.00000 -0.00000 -0.00000 2.54523 R14 2.53654 -0.00000 0.00000 -0.00000 -0.00000 2.53654 R15 2.19940 -0.00000 0.00000 -0.00000 -0.00000 2.19940 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04035 0.00000 0.00000 0.00000 0.00000 2.04035 R18 2.94792 -0.00000 0.00000 0.00000 0.00000 2.94792 R19 2.05422 0.00000 0.00000 0.00000 0.00000 2.05422 R20 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R21 2.96821 0.00000 0.00000 -0.00000 -0.00000 2.96821 R22 2.80830 -0.00000 0.00000 -0.00000 -0.00000 2.80830 R23 2.64853 0.00000 0.00000 0.00000 0.00000 2.64853 R24 2.64328 0.00000 0.00000 0.00000 0.00000 2.64328 R25 2.62670 0.00000 0.00000 0.00000 0.00000 2.62670 R26 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 R27 2.64248 -0.00000 0.00000 -0.00000 -0.00000 2.64248 R28 2.62412 0.00000 0.00000 0.00000 0.00000 2.62412 R29 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R30 2.59127 0.00000 0.00000 0.00000 0.00000 2.59127 R31 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R32 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R33 2.66252 0.00000 0.00000 0.00000 0.00000 2.66252 R34 2.04247 0.00000 0.00000 0.00000 0.00000 2.04247 R35 2.78840 -0.00000 0.00000 0.00000 0.00000 2.78840 R36 2.65560 -0.00000 0.00000 -0.00000 -0.00000 2.65560 R37 2.65710 -0.00000 0.00000 0.00000 0.00000 2.65710 R38 2.62459 0.00000 0.00000 0.00000 0.00000 2.62459 R39 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R40 2.65508 -0.00000 0.00000 -0.00000 -0.00000 2.65508 R41 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 R42 2.65677 0.00000 0.00000 -0.00000 -0.00000 2.65677 R43 2.70760 0.00000 0.00000 0.00000 0.00000 2.70760 R44 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R45 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R46 2.04695 0.00000 0.00000 -0.00000 -0.00000 2.04695 A1 1.55060 -0.00000 0.00000 0.00000 0.00000 1.55060 A2 1.90964 0.00000 0.00000 -0.00000 -0.00000 1.90964 A3 1.78924 0.00000 0.00000 -0.00000 -0.00000 1.78924 A4 1.78548 0.00000 0.00000 0.00000 0.00000 1.78548 A5 1.91153 -0.00000 0.00000 -0.00000 -0.00000 1.91153 A6 2.11332 -0.00000 0.00000 -0.00000 -0.00000 2.11332 A7 2.25804 0.00000 0.00000 0.00000 0.00000 2.25804 A8 1.96368 -0.00000 0.00000 0.00000 0.00000 1.96368 A9 2.01092 -0.00000 0.00000 -0.00000 -0.00000 2.01092 A10 2.15051 0.00000 0.00000 -0.00000 -0.00000 2.15051 A11 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A12 1.92759 0.00000 0.00000 0.00000 0.00000 1.92759 A13 2.21429 0.00000 0.00000 -0.00000 -0.00000 2.21429 A14 2.14130 -0.00000 0.00000 -0.00000 -0.00000 2.14130 A15 1.96611 -0.00000 0.00000 -0.00000 -0.00000 1.96611 A16 1.87672 -0.00000 0.00000 -0.00000 -0.00000 1.87672 A17 1.90432 0.00000 0.00000 0.00000 0.00000 1.90432 A18 1.91815 -0.00000 0.00000 -0.00000 -0.00000 1.91815 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91423 -0.00000 0.00000 -0.00000 -0.00000 1.91423 A21 1.83068 0.00000 0.00000 0.00000 0.00000 1.83068 A22 1.95402 0.00000 0.00000 0.00000 0.00000 1.95402 A23 1.95491 -0.00000 0.00000 -0.00000 -0.00000 1.95491 A24 1.93597 -0.00000 0.00000 -0.00000 -0.00000 1.93597 A25 1.92366 0.00000 0.00000 0.00000 0.00000 1.92366 A26 1.86590 0.00000 0.00000 0.00000 0.00000 1.86590 A27 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A28 2.12909 0.00000 0.00000 0.00000 0.00000 2.12909 A29 2.05563 -0.00000 0.00000 -0.00000 -0.00000 2.05563 A30 2.07351 0.00000 0.00000 0.00000 0.00000 2.07351 A31 2.13546 -0.00000 0.00000 0.00000 0.00000 2.13546 A32 2.07309 -0.00000 0.00000 -0.00000 -0.00000 2.07309 A33 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 A34 2.08780 0.00000 0.00000 -0.00000 -0.00000 2.08780 A35 2.13229 -0.00000 0.00000 -0.00000 -0.00000 2.13229 A36 2.07505 0.00000 0.00000 0.00000 0.00000 2.07505 A37 2.06378 -0.00000 0.00000 -0.00000 -0.00000 2.06378 A38 2.14334 0.00000 0.00000 -0.00000 -0.00000 2.14334 A39 2.07187 -0.00000 0.00000 -0.00000 -0.00000 2.07187 A40 2.04386 -0.00000 0.00000 0.00000 0.00000 2.04386 A41 2.08347 0.00000 0.00000 -0.00000 -0.00000 2.08347 A42 2.15520 0.00000 0.00000 -0.00000 -0.00000 2.15520 A43 2.23720 -0.00000 0.00000 -0.00000 -0.00000 2.23720 A44 2.03567 0.00000 0.00000 0.00000 0.00000 2.03567 A45 2.01031 0.00000 0.00000 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2.09429 -0.00000 0.00000 -0.00000 -0.00000 2.09429 A65 2.09392 -0.00000 0.00000 0.00000 0.00000 2.09392 A66 2.09497 0.00000 0.00000 0.00000 0.00000 2.09498 A67 2.09015 -0.00000 0.00000 0.00000 0.00000 2.09015 A68 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A69 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A70 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A71 2.08038 -0.00000 0.00000 -0.00000 -0.00000 2.08038 A72 2.09575 0.00000 0.00000 -0.00000 -0.00000 2.09575 A73 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14194 A74 3.14138 0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00681 0.00000 0.00000 0.00000 0.00000 -0.00680 D2 3.08626 0.00000 0.00000 0.00000 0.00000 3.08626 D3 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D4 3.13769 -0.00000 0.00000 0.00000 0.00000 3.13770 D5 -2.91225 0.00000 0.00000 0.00000 0.00000 -2.91225 D6 -0.81135 -0.00000 0.00000 0.00000 0.00000 -0.81135 D7 1.28441 -0.00000 0.00000 0.00000 0.00000 1.28441 D8 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D9 3.13620 0.00000 0.00000 0.00000 0.00000 3.13620 D10 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00402 D11 3.13781 -0.00000 0.00000 -0.00000 -0.00000 3.13781 D12 -0.00318 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D13 -3.12097 -0.00000 0.00000 -0.00000 -0.00000 -3.12097 D14 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D15 -3.13359 0.00000 0.00000 0.00000 0.00000 -3.13359 D16 0.00477 0.00000 0.00000 0.00001 0.00001 0.00478 D17 -3.13704 0.00000 0.00000 0.00000 0.00000 -3.13704 D18 3.11999 0.00000 0.00000 0.00000 0.00000 3.11999 D19 -0.02183 -0.00000 0.00000 -0.00000 -0.00000 -0.02183 D20 1.78875 -0.00000 0.00000 0.00000 0.00000 1.78876 D21 -0.32726 0.00000 0.00000 0.00001 0.00001 -0.32726 D22 -2.40230 -0.00000 0.00000 0.00001 0.00001 -2.40229 D23 -1.32381 -0.00000 0.00000 0.00001 0.00001 -1.32380 D24 2.84336 0.00000 0.00000 0.00001 0.00001 2.84337 D25 0.76833 0.00000 0.00000 0.00001 0.00001 0.76834 D26 0.01026 -0.00000 0.00000 -0.00000 -0.00000 0.01025 D27 -3.08492 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-3.11543 D64 0.07339 0.00000 0.00000 0.00000 0.00000 0.07339 D65 0.07336 -0.00000 0.00000 -0.00000 -0.00000 0.07336 D66 -3.02100 0.00000 0.00000 0.00000 0.00000 -3.02100 D67 -0.03432 -0.00000 0.00000 0.00000 0.00000 -0.03432 D68 3.05777 -0.00000 0.00000 -0.00000 -0.00000 3.05777 D69 3.07051 -0.00000 0.00000 -0.00000 -0.00000 3.07051 D70 -0.03126 0.00000 0.00000 0.00000 0.00000 -0.03126 D71 0.06485 -0.00000 0.00000 0.00000 0.00000 0.06485 D72 -3.12958 -0.00000 0.00000 0.00000 0.00000 -3.12958 D73 -3.07519 -0.00000 0.00000 -0.00000 -0.00000 -3.07519 D74 0.01356 -0.00000 0.00000 0.00000 0.00000 0.01357 D75 0.00379 0.00000 0.00000 -0.00000 -0.00000 0.00379 D76 3.13673 0.00000 0.00000 0.00000 0.00000 3.13673 D77 -3.13169 0.00000 0.00000 -0.00001 -0.00001 -3.13170 D78 0.00125 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D79 -3.09290 -0.00000 0.00000 -0.00006 -0.00006 -3.09296 D80 0.04884 -0.00000 0.00000 -0.00005 -0.00005 0.04879 D81 0.05783 -0.00000 0.00000 -0.00006 -0.00006 0.05777 D82 -3.08362 -0.00000 0.00000 -0.00006 -0.00006 -3.08367 D83 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D84 0.00631 -0.00000 0.00000 -0.00000 -0.00000 0.00630 D85 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D86 -3.13543 -0.00000 0.00000 -0.00001 -0.00001 -3.13544 D87 3.13957 0.00000 0.00000 0.00000 0.00000 3.13957 D88 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D89 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00187 D90 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D91 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D92 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D93 3.13688 0.00000 0.00000 0.00000 0.00000 3.13689 D94 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D95 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D96 3.14108 0.00000 0.00000 0.00000 0.00000 3.14108 D97 3.13938 0.00000 0.00000 0.00000 0.00000 3.13938 D98 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D99 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D100 -3.14107 0.00000 0.00000 -0.00000 -0.00000 -3.14107 D101 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D102 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D105 -3.14073 -0.00000 0.00000 -0.00000 -0.00000 -3.14073 D106 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-7.540546D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176779 5.334060 7.729690 2 9 0 -0.350326 7.448715 1.367406 3 9 0 2.902191 10.173488 4.808707 4 8 0 2.670810 5.922629 5.014260 5 1 0 1.722586 5.726676 4.969659 6 7 0 5.256486 6.050228 1.667457 7 7 0 4.960315 8.130505 2.528252 8 7 0 4.756830 7.180571 3.485580 9 7 0 1.853552 7.720809 8.754274 10 7 0 -0.051116 9.151806 15.999379 11 6 0 5.255927 7.399906 1.464224 12 6 0 4.935178 5.952744 2.948775 13 6 0 4.377072 7.547820 4.835729 14 6 0 2.858312 7.325558 5.114091 15 6 0 1.977287 8.111049 4.077785 16 6 0 1.169445 7.414315 3.168790 17 6 0 0.428482 8.136846 2.240888 18 6 0 0.421577 9.535011 2.219788 19 6 0 1.247542 10.223351 3.098562 20 6 0 2.010467 9.506274 3.984025 21 6 0 2.502494 7.840446 6.461956 22 6 0 2.169861 7.117811 7.592195 23 6 0 1.760450 5.492676 9.363485 24 6 0 1.630368 6.842805 9.744733 25 6 0 1.271624 7.317412 11.095038 26 6 0 1.088895 6.424425 12.164622 27 6 0 0.748830 6.891408 13.427652 28 6 0 0.585917 8.270475 13.641381 29 6 0 0.768149 9.172736 12.578708 30 6 0 1.107695 8.695573 11.320540 31 6 0 0.234516 8.756580 14.942587 32 1 0 5.485315 7.855511 0.510572 33 1 0 4.821747 5.044128 3.520892 34 1 0 1.137646 6.332795 3.132777 35 1 0 -0.268080 10.037092 1.541925 36 1 0 2.501824 8.917383 6.586233 37 1 0 1.622118 4.614067 9.977571 38 1 0 1.213693 5.357013 12.023945 39 1 0 0.610369 6.195829 14.247369 40 1 0 0.642775 10.236773 12.744372 41 1 0 1.248657 9.386043 10.497918 42 1 0 4.628839 8.596378 4.972885 43 1 0 4.941902 6.938279 5.544319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164963 0.000000 3 F 5.698985 5.463132 0.000000 4 O 2.822063 4.975515 4.262111 0.000000 5 H 2.824572 4.498735 4.603424 0.969286 0.000000 6 N 6.837263 5.786375 5.693104 4.231205 4.847440 7 N 6.528640 5.478623 3.689191 4.036927 4.713995 8 N 5.298937 5.535486 3.761371 2.875893 3.677354 9 N 2.617407 7.713426 4.762644 4.229547 4.279840 10 N 9.376911 14.733794 11.618820 11.768997 11.684701 11 C 7.280449 5.607301 4.941498 4.633350 5.250930 12 C 5.554159 5.716223 5.040542 3.065045 3.802082 13 C 4.256411 5.864076 3.011667 2.363143 3.221924 14 C 3.357367 4.934387 2.864593 1.418919 1.966508 15 C 4.592154 3.633542 2.375574 2.479343 2.558426 16 C 5.113120 2.357090 3.647572 2.808022 2.529273 17 C 6.406177 1.357585 4.106196 4.197902 3.863912 18 C 7.147569 2.382231 3.641923 5.090916 4.874201 19 C 6.798234 3.639875 2.380114 4.918515 4.893542 20 C 5.609371 4.080881 1.385803 3.786812 3.916594 21 C 2.827580 5.852049 2.887226 2.408770 2.702448 22 C 1.789057 6.723752 4.197770 2.885335 3.002167 23 C 1.693451 8.498162 6.630202 4.464232 4.400215 24 C 2.575903 8.629594 6.088952 4.930174 4.904649 25 C 4.009808 9.862799 7.094637 6.393668 6.344610 26 C 4.694785 10.940768 8.452988 7.340431 7.256439 27 C 6.077100 12.123048 9.470756 8.684336 8.593163 28 C 6.789806 12.337030 9.327524 9.180761 9.108331 29 C 6.342921 11.398094 8.119640 8.450099 8.407372 30 C 5.033579 10.136339 6.914363 7.064114 7.037480 31 C 8.216563 13.650571 10.574480 10.608415 10.528720 32 H 8.331854 5.912220 5.524447 5.651608 6.210759 33 H 4.979348 6.096711 5.626144 2.761964 3.488495 34 H 4.817559 2.564347 4.546789 2.461465 2.020810 35 H 8.147656 2.595558 4.554238 6.133759 5.855920 36 H 3.775361 6.126002 2.213073 3.386473 3.660755 37 H 2.424666 9.276892 7.698240 5.238945 5.131001 38 H 4.400987 10.971928 8.837936 7.181837 7.082271 39 H 6.758433 12.976367 10.495835 9.464161 9.355908 40 H 7.178914 11.755632 8.251288 9.081816 9.052797 41 H 4.994303 9.469754 5.976735 6.639898 6.646594 42 H 4.924966 6.253694 2.344258 3.314290 4.084300 43 H 3.872373 6.761275 3.894628 2.543692 3.487436 6 7 8 9 10 6 N 0.000000 7 N 2.270734 0.000000 8 N 2.198385 1.363913 0.000000 9 N 8.037025 6.970164 6.039869 0.000000 10 N 15.594691 14.409329 13.549807 7.626733 0.000000 11 C 1.364893 1.324128 2.093581 8.051333 15.572558 12 C 1.324582 2.218133 1.351860 6.806342 14.332320 13 C 3.613045 2.450336 1.449825 4.664019 12.116464 14 C 4.388278 3.428253 2.505482 3.796933 11.414440 15 C 4.561777 3.361530 2.990377 4.694374 12.137627 16 C 4.562744 3.910743 3.608923 5.635564 13.005102 17 C 5.290786 4.540939 4.604162 6.680428 13.804211 18 C 5.985409 4.761084 5.093136 6.931190 13.793020 19 C 5.961094 4.299993 4.660836 6.214261 13.010219 20 C 5.277061 3.565616 3.633160 5.095860 12.196086 21 C 5.811761 4.647477 3.791607 2.385406 9.960071 22 C 6.765316 5.869898 4.853930 1.346880 8.930320 23 C 8.471244 7.994854 6.810070 2.311792 7.791411 24 C 8.889280 8.051355 7.004702 1.342278 6.876006 25 C 10.313300 9.362552 8.370737 2.445515 5.400667 26 C 11.300412 10.524174 9.452580 3.727705 4.841859 27 C 12.622548 11.750272 10.723455 4.873271 3.516119 28 C 13.042951 11.943893 11.032892 5.078666 2.596673 29 C 12.204533 10.939478 10.127353 4.232314 3.517474 30 C 10.834774 9.615941 8.774852 2.844677 4.841748 31 C 14.448999 13.298152 12.417654 6.479916 1.163873 32 H 2.156337 2.102921 3.136384 9.009244 16.499563 33 H 2.153243 3.245035 2.137720 6.585066 14.011797 34 H 4.380851 4.267319 3.733857 5.834410 13.225332 35 H 6.814079 5.651905 6.098133 7.866669 14.486158 36 H 6.324800 4.809425 4.208993 2.559775 9.756012 37 H 9.183092 8.888264 7.652405 3.346918 7.723533 38 H 11.139190 10.578167 9.422466 4.085057 5.639528 39 H 13.411255 12.649217 11.574928 5.834822 3.499272 40 H 12.708719 11.289227 10.582583 4.870004 3.500529 41 H 10.255115 8.880786 8.145199 2.485798 5.657769 42 H 4.219321 2.510606 2.057418 4.771556 11.991415 43 H 3.989694 3.243209 2.081194 4.522618 11.795686 11 12 13 14 15 11 C 0.000000 12 C 2.097867 0.000000 13 C 3.487307 2.533050 0.000000 14 C 4.367563 3.299482 1.559974 0.000000 15 C 4.252753 3.831718 2.578890 1.570710 0.000000 16 C 4.427763 4.045409 3.617372 2.577663 1.401543 17 C 4.944745 5.057836 4.761461 3.849358 2.402843 18 C 5.338584 5.808326 5.141791 4.381364 2.810704 19 C 5.168176 5.644393 4.468800 3.879966 2.439923 20 C 4.617271 4.717335 3.187752 2.598348 1.398765 21 C 5.723005 4.671596 2.498857 1.486088 2.456285 22 C 6.866979 5.528626 3.557357 2.580334 3.657141 23 C 8.846140 7.172103 5.618799 4.756270 5.902670 24 C 9.056592 7.609141 5.669193 4.814950 5.817482 25 C 10.422766 9.035792 6.991126 6.187841 7.097158 26 C 11.524506 9.997410 8.110906 7.324812 8.308482 27 C 12.794377 11.323138 9.349661 8.587998 9.508766 28 C 13.070961 11.773690 9.614291 8.875321 9.665593 29 C 12.116717 10.975796 8.695884 7.968774 8.651872 30 C 10.771887 9.605165 7.352478 6.592543 7.318153 31 C 14.447193 13.183673 10.989561 10.272851 11.022607 32 H 1.081502 3.141338 4.475473 5.326761 5.009648 33 H 3.157227 1.079707 2.862692 3.405625 4.219844 34 H 4.569796 3.820935 3.856192 2.805686 2.181794 35 H 6.121718 6.762767 6.214745 5.466911 3.896396 36 H 6.010224 5.285962 2.908010 2.197315 2.686563 37 H 9.666568 7.884947 6.529565 5.703841 6.867496 38 H 11.490029 9.826650 8.153346 7.370619 8.444480 39 H 13.654295 12.100466 10.227164 9.473452 10.438245 40 H 12.512822 11.520909 9.149977 8.461972 9.022713 41 H 10.080207 9.075656 6.725059 5.985163 6.585940 42 H 3.759719 3.343601 1.087048 2.183962 2.840330 43 H 4.118117 2.776360 1.092096 2.162506 3.509281 16 17 18 19 20 16 C 0.000000 17 C 1.389992 0.000000 18 C 2.440751 1.398342 0.000000 19 C 2.810999 2.399993 1.388623 0.000000 20 C 2.397544 2.723332 2.374432 1.371239 0.000000 21 C 3.578205 4.712409 5.019737 4.308777 3.026089 22 C 4.544806 5.719031 6.145088 5.539655 4.330018 23 C 6.512775 7.713441 8.316578 7.867122 6.716403 24 C 6.616805 7.708876 8.082942 7.466340 6.358011 25 C 7.927500 8.931872 9.187513 8.508154 7.476865 26 C 9.050490 10.092028 10.441302 9.831096 8.790294 27 C 10.280788 11.260437 11.520067 10.864651 9.879845 28 C 10.523720 11.402364 11.492556 10.742556 9.839770 29 C 9.581214 10.395142 10.371045 9.550224 8.690408 30 C 8.252059 9.122149 9.165103 8.363886 7.436175 31 C 11.886886 12.718288 12.747963 11.977418 11.126820 32 H 5.087977 5.352074 5.602105 5.501189 5.183094 33 H 4.368189 5.523050 6.420467 6.306952 5.294198 34 H 1.082586 2.133771 3.405949 3.892258 3.399619 35 H 3.404722 2.141188 1.089592 2.180578 3.381922 36 H 3.964009 4.877500 4.875934 3.929710 2.712879 37 H 7.376029 8.584347 9.264998 8.883982 7.746425 38 H 9.091107 10.200600 10.686656 10.165866 9.082485 39 H 11.159399 12.163725 12.483929 11.871091 10.874536 40 H 9.996771 10.713487 10.550274 9.664760 8.896511 41 H 7.590132 8.391170 8.320678 7.446580 6.559391 42 H 4.076695 5.031697 5.114843 4.194436 2.943064 43 H 4.483435 5.720156 6.182950 5.515589 4.197908 21 22 23 24 25 21 C 0.000000 22 C 1.382131 0.000000 23 C 3.805460 2.438473 0.000000 24 C 3.540130 2.236091 1.408943 0.000000 25 C 4.822246 3.621682 2.562594 1.475558 0.000000 26 C 6.043491 4.749354 3.027459 2.514776 1.405285 27 C 7.245477 6.010254 4.415573 3.787263 2.428143 28 C 7.443275 6.358472 5.234127 4.279367 2.803995 29 C 6.495968 5.572506 4.986498 3.768742 2.428372 30 C 5.126651 4.185462 3.809817 2.487791 1.406077 31 C 8.826331 7.775563 6.641379 5.712146 4.236794 32 H 6.657058 7.854032 9.890989 10.057630 11.405071 33 H 4.674204 5.282819 6.611250 7.221935 8.668269 34 H 3.901186 4.644150 6.317864 6.649876 8.024028 35 H 6.058716 7.146435 9.270570 9.005201 10.051335 36 H 1.084084 2.088209 4.471172 3.878071 4.939901 37 H 4.852229 3.501254 1.080829 2.240883 2.946125 38 H 6.226088 4.863648 2.719448 2.752454 2.170112 39 H 8.179092 6.897348 5.066501 4.661834 3.410629 40 H 6.976367 6.213280 5.931783 4.635967 3.411513 41 H 4.499996 3.799568 4.087441 2.679748 2.153210 42 H 2.703721 3.885037 6.094094 5.902235 7.098408 43 H 2.758020 3.451121 5.176623 5.349659 6.665220 26 27 28 29 30 26 C 0.000000 27 C 1.388871 0.000000 28 C 2.416962 1.405007 0.000000 29 C 2.797778 2.434242 1.405901 0.000000 30 C 2.423003 2.797090 2.416457 1.387790 0.000000 31 C 3.726392 2.457318 1.432800 2.458836 3.726310 32 H 12.537679 13.791836 14.021214 13.024079 11.692932 33 H 9.515959 10.869453 11.435728 10.748074 9.378793 34 H 9.032441 10.317348 10.699989 9.870532 8.521918 35 H 11.301967 12.336934 12.257532 11.118969 9.965629 36 H 6.271334 7.347283 7.339230 6.243444 4.940289 37 H 2.888757 4.225160 5.278877 5.317579 4.327458 38 H 1.083850 2.130929 3.390938 3.881496 3.413502 39 H 2.149204 1.083945 2.161475 3.416328 3.881028 40 H 3.881898 3.416077 2.161986 1.084130 2.149126 41 H 3.402147 3.880254 3.400747 2.146177 1.083202 42 H 8.304798 9.457509 9.570489 8.549015 7.259547 43 H 7.677116 8.929221 9.290412 8.479130 7.152199 31 32 33 34 35 31 C 0.000000 32 H 15.383948 0.000000 33 H 12.856131 4.172076 0.000000 34 H 12.089747 5.300646 3.922231 0.000000 35 H 13.471082 6.238953 7.399482 4.269508 0.000000 36 H 8.659976 6.851456 5.457148 4.524095 5.862693 37 H 6.613413 10.726384 7.218815 7.073892 10.205008 38 H 4.586318 12.531839 9.242179 8.944876 11.574608 39 H 2.679932 14.670351 11.580994 11.127934 13.302454 40 H 2.681379 13.371106 11.379805 10.385986 11.241191 41 H 4.602150 10.956225 8.960920 7.973703 9.106820 42 H 10.896361 4.603767 3.842392 4.549531 6.150362 43 H 10.667386 5.145408 2.774258 4.544724 7.264002 36 37 38 39 40 36 H 0.000000 37 H 5.549197 0.000000 38 H 6.626026 2.215045 0.000000 39 H 8.347302 4.664416 2.451780 0.000000 40 H 6.566547 6.342643 4.965583 4.311527 0.000000 41 H 4.134168 4.814767 4.308487 4.964197 2.477376 42 H 2.688890 7.067252 8.477862 10.388781 8.886823 43 H 3.310048 6.006384 7.641040 9.749691 9.011289 41 42 43 41 H 0.000000 42 H 6.524966 0.000000 43 H 6.646032 1.781527 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): 0.3099634 0.0578090 0.0546215 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7238548886 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41437.chk" B after Tr= 0.000062 -0.000035 0.000021 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3045. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3365 228. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3045. Iteration 1 A^-1*A deviation from orthogonality is 3.21D-15 for 3346 1787. Error on total polarization charges = 0.01040 SCF Done: E(RB3LYP) = -1754.75204974 A.U. after 5 cycles NFock= 5 Conv=0.79D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001102 -0.000000170 -0.000000405 2 9 -0.000000576 0.000002322 0.000000221 3 9 0.000001149 0.000000037 0.000000480 4 8 -0.000001038 0.000000095 -0.000000477 5 1 -0.000001045 0.000000617 -0.000000354 6 7 -0.000001637 -0.000000673 -0.000000457 7 7 0.000000119 -0.000000513 -0.000000168 8 7 -0.000000786 -0.000000816 -0.000000501 9 7 0.000000220 -0.000000227 0.000000035 10 7 0.000001668 -0.000000576 0.000000560 11 6 -0.000000606 -0.000000391 -0.000000308 12 6 -0.000000763 -0.000000759 -0.000000523 13 6 -0.000000421 -0.000000672 -0.000000334 14 6 -0.000000150 -0.000000040 0.000000007 15 6 -0.000000115 0.000000725 0.000000108 16 6 -0.000000455 0.000001246 0.000000078 17 6 -0.000000207 0.000001649 0.000000247 18 6 0.000000554 0.000001917 0.000000640 19 6 0.000000998 0.000001064 0.000000627 20 6 0.000000565 0.000000596 0.000000198 21 6 0.000000024 -0.000000080 0.000000025 22 6 -0.000000159 -0.000000090 -0.000000083 23 6 -0.000000790 -0.000000189 -0.000000256 24 6 -0.000000133 -0.000000326 -0.000000139 25 6 0.000000268 -0.000000375 0.000000089 26 6 -0.000000063 -0.000000464 -0.000000173 27 6 0.000000297 -0.000000554 0.000000051 28 6 0.000000998 -0.000000447 0.000000303 29 6 0.000001333 -0.000000313 0.000000396 30 6 0.000000990 -0.000000300 0.000000318 31 6 0.000001375 -0.000000566 0.000000359 32 1 -0.000000498 -0.000000456 -0.000000286 33 1 -0.000001608 -0.000000672 -0.000000721 34 1 -0.000000987 0.000001236 -0.000000082 35 1 0.000000724 0.000002205 0.000000695 36 1 0.000000670 -0.000000110 0.000000192 37 1 -0.000001190 -0.000000301 -0.000000510 38 1 -0.000000616 -0.000000454 -0.000000318 39 1 0.000000021 -0.000000586 -0.000000115 40 1 0.000001899 -0.000000351 0.000000642 41 1 0.000001244 -0.000000219 0.000000426 42 1 0.000000351 -0.000000892 -0.000000078 43 1 -0.000000519 -0.000001126 -0.000000408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002322 RMS 0.000000731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000054 Search for a local minimum. Step number 29 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 29 DE= -1.32D-11 DEPred=-7.54D-12 R= 1.75D+00 Trust test= 1.75D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00040 0.00286 0.00393 0.00671 0.00920 Eigenvalues --- 0.01182 0.01472 0.01503 0.01603 0.01733 Eigenvalues --- 0.01756 0.01781 0.01949 0.01991 0.02016 Eigenvalues --- 0.02019 0.02083 0.02088 0.02095 0.02127 Eigenvalues --- 0.02131 0.02153 0.02159 0.02166 0.02243 Eigenvalues --- 0.02297 0.02323 0.02399 0.02414 0.02429 Eigenvalues --- 0.02521 0.04033 0.04250 0.04744 0.05121 Eigenvalues --- 0.05481 0.06469 0.06705 0.07079 0.07501 Eigenvalues --- 0.07772 0.08262 0.09402 0.11650 0.12907 Eigenvalues --- 0.14802 0.15232 0.15796 0.15971 0.15985 Eigenvalues --- 0.16000 0.16004 0.16008 0.16053 0.16150 Eigenvalues --- 0.16223 0.17573 0.18898 0.19632 0.22045 Eigenvalues --- 0.22503 0.22902 0.23055 0.23480 0.23779 Eigenvalues --- 0.23966 0.24158 0.24201 0.24703 0.24972 Eigenvalues --- 0.25036 0.25124 0.25240 0.25661 0.25798 Eigenvalues --- 0.26608 0.28298 0.31208 0.33206 0.33728 Eigenvalues --- 0.34382 0.34650 0.34969 0.35042 0.35289 Eigenvalues --- 0.35385 0.35402 0.35476 0.35566 0.35673 Eigenvalues --- 0.35928 0.35985 0.36251 0.36548 0.38433 Eigenvalues --- 0.39244 0.39665 0.40466 0.41413 0.41910 Eigenvalues --- 0.42341 0.42529 0.44026 0.44784 0.44943 Eigenvalues --- 0.45494 0.45919 0.46124 0.46215 0.47741 Eigenvalues --- 0.48310 0.49314 0.50571 0.50618 0.51226 Eigenvalues --- 0.52125 0.53024 0.53556 0.54365 0.55317 Eigenvalues --- 0.58810 0.64998 1.25609 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-4.79206635D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19808 0.80192 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003073 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 3.38083 0.00000 0.00000 0.00000 0.00000 3.38083 R2 3.20016 0.00000 0.00000 -0.00000 -0.00000 3.20016 R3 2.56546 -0.00000 0.00000 -0.00000 -0.00000 2.56546 R4 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R5 1.83169 -0.00000 -0.00000 0.00000 -0.00000 1.83169 R6 2.68137 -0.00000 -0.00000 0.00000 -0.00000 2.68137 R7 2.57927 0.00000 0.00000 -0.00000 0.00000 2.57927 R8 2.50310 -0.00000 -0.00000 0.00000 -0.00000 2.50310 R9 2.57742 0.00000 -0.00000 0.00000 0.00000 2.57742 R10 2.50224 -0.00000 -0.00000 -0.00000 -0.00000 2.50224 R11 2.55464 -0.00000 -0.00000 0.00000 0.00000 2.55464 R12 2.73977 0.00000 -0.00000 -0.00000 -0.00000 2.73977 R13 2.54523 0.00000 0.00000 0.00000 0.00000 2.54523 R14 2.53654 0.00000 0.00000 -0.00000 -0.00000 2.53654 R15 2.19940 0.00000 0.00000 -0.00000 0.00000 2.19940 R16 2.04374 0.00000 -0.00000 0.00000 -0.00000 2.04374 R17 2.04035 -0.00000 -0.00000 0.00000 0.00000 2.04035 R18 2.94792 -0.00000 -0.00000 -0.00000 -0.00000 2.94792 R19 2.05422 -0.00000 -0.00000 0.00000 -0.00000 2.05422 R20 2.06376 -0.00000 -0.00000 0.00000 -0.00000 2.06376 R21 2.96821 0.00000 0.00000 -0.00000 -0.00000 2.96821 R22 2.80830 0.00000 0.00000 -0.00000 0.00000 2.80830 R23 2.64853 -0.00000 -0.00000 0.00000 -0.00000 2.64853 R24 2.64328 -0.00000 -0.00000 0.00000 -0.00000 2.64328 R25 2.62670 -0.00000 -0.00000 0.00000 -0.00000 2.62670 R26 2.04579 -0.00000 -0.00000 0.00000 -0.00000 2.04579 R27 2.64248 0.00000 0.00000 -0.00000 0.00000 2.64248 R28 2.62412 -0.00000 -0.00000 0.00000 -0.00000 2.62412 R29 2.05903 -0.00000 -0.00000 0.00000 -0.00000 2.05903 R30 2.59127 -0.00000 -0.00000 -0.00000 -0.00000 2.59127 R31 2.61185 0.00000 0.00000 -0.00000 -0.00000 2.61185 R32 2.04862 -0.00000 -0.00000 0.00000 -0.00000 2.04862 R33 2.66252 -0.00000 -0.00000 0.00000 -0.00000 2.66252 R34 2.04247 -0.00000 -0.00000 0.00000 -0.00000 2.04247 R35 2.78840 0.00000 -0.00000 -0.00000 -0.00000 2.78840 R36 2.65560 -0.00000 0.00000 -0.00000 -0.00000 2.65560 R37 2.65710 0.00000 -0.00000 -0.00000 -0.00000 2.65710 R38 2.62459 0.00000 -0.00000 0.00000 0.00000 2.62459 R39 2.04818 -0.00000 0.00000 0.00000 0.00000 2.04818 R40 2.65508 0.00000 0.00000 -0.00000 0.00000 2.65508 R41 2.04836 -0.00000 -0.00000 0.00000 -0.00000 2.04836 R42 2.65677 0.00000 0.00000 0.00000 0.00000 2.65677 R43 2.70760 -0.00000 -0.00000 0.00000 -0.00000 2.70760 R44 2.62254 -0.00000 -0.00000 0.00000 0.00000 2.62254 R45 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 R46 2.04695 -0.00000 0.00000 0.00000 0.00000 2.04695 A1 1.55060 0.00000 -0.00000 -0.00000 -0.00000 1.55060 A2 1.90964 -0.00000 0.00000 0.00000 0.00000 1.90964 A3 1.78924 0.00000 0.00000 -0.00000 0.00000 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-0.00000 -0.00000 -0.00336 D95 -0.00086 -0.00000 -0.00000 0.00000 -0.00000 -0.00086 D96 3.14108 -0.00000 -0.00000 0.00000 0.00000 3.14108 D97 3.13938 -0.00000 -0.00000 -0.00000 -0.00000 3.13938 D98 -0.00186 -0.00000 -0.00000 -0.00000 -0.00000 -0.00186 D99 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D100 -3.14107 -0.00000 0.00000 0.00000 0.00000 -3.14107 D101 -3.14094 -0.00000 -0.00000 0.00000 -0.00000 -3.14094 D102 0.00017 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 D103 0.00038 0.00000 0.00000 -0.00000 0.00000 0.00038 D104 3.14082 0.00000 0.00000 -0.00000 0.00000 3.14082 D105 -3.14073 0.00000 0.00000 -0.00000 0.00000 -3.14073 D106 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.428734D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176762 5.334062 7.729684 2 9 0 -0.350324 7.448741 1.367398 3 9 0 2.902202 10.173491 4.808709 4 8 0 2.670798 5.922634 5.014255 5 1 0 1.722573 5.726685 4.969652 6 7 0 5.256490 6.050204 1.667470 7 7 0 4.960318 8.130486 2.528252 8 7 0 4.756829 7.180558 3.485585 9 7 0 1.853546 7.720812 8.754272 10 7 0 -0.051107 9.151797 15.999384 11 6 0 5.255932 7.399881 1.464229 12 6 0 4.935179 5.952728 2.948788 13 6 0 4.377068 7.547815 4.835731 14 6 0 2.858306 7.325561 5.114089 15 6 0 1.977288 8.111058 4.077783 16 6 0 1.169443 7.414330 3.168785 17 6 0 0.428487 8.136866 2.240882 18 6 0 0.421590 9.535032 2.219784 19 6 0 1.247557 10.223365 3.098561 20 6 0 2.010476 9.506283 3.984024 21 6 0 2.502488 7.840449 6.461954 22 6 0 2.169851 7.117814 7.592192 23 6 0 1.760438 5.492678 9.363480 24 6 0 1.630362 6.842807 9.744731 25 6 0 1.271622 7.317412 11.095037 26 6 0 1.088948 6.424427 12.164632 27 6 0 0.748886 6.891408 13.427664 28 6 0 0.585921 8.270470 13.641383 29 6 0 0.768099 9.172729 12.578699 30 6 0 1.107643 8.695569 11.320530 31 6 0 0.234523 8.756573 14.942590 32 1 0 5.485322 7.855480 0.510575 33 1 0 4.821747 5.044116 3.520910 34 1 0 1.137638 6.332810 3.132771 35 1 0 -0.268063 10.037117 1.541920 36 1 0 2.501823 8.917386 6.586232 37 1 0 1.622100 4.614069 9.977565 38 1 0 1.213790 5.357020 12.023963 39 1 0 0.610468 6.195831 14.247389 40 1 0 0.642684 10.236762 12.744356 41 1 0 1.248563 9.386036 10.497899 42 1 0 4.628840 8.596372 4.972884 43 1 0 4.941893 6.938274 5.544326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164965 0.000000 3 F 5.698985 5.463132 0.000000 4 O 2.822063 4.975515 4.262111 0.000000 5 H 2.824574 4.498735 4.603424 0.969286 0.000000 6 N 6.837252 5.786390 5.693114 4.231199 4.847436 7 N 6.528634 5.478620 3.689200 4.036921 4.713989 8 N 5.298931 5.535490 3.761376 2.875889 3.677352 9 N 2.617408 7.713429 4.762645 4.229547 4.279841 10 N 9.376910 14.733803 11.618825 11.768998 11.684704 11 C 7.280441 5.607304 4.941508 4.633343 5.250924 12 C 5.554150 5.716239 5.040550 3.065042 3.802082 13 C 4.256409 5.864076 3.011667 2.363143 3.221924 14 C 3.357367 4.934387 2.864593 1.418919 1.966508 15 C 4.592154 3.633542 2.375574 2.479343 2.558426 16 C 5.113121 2.357090 3.647572 2.808022 2.529273 17 C 6.406179 1.357585 4.106196 4.197902 3.863912 18 C 7.147571 2.382231 3.641923 5.090916 4.874201 19 C 6.798236 3.639875 2.380115 4.918515 4.893542 20 C 5.609372 4.080880 1.385803 3.786812 3.916594 21 C 2.827580 5.852049 2.887227 2.408770 2.702448 22 C 1.789057 6.723753 4.197770 2.885335 3.002168 23 C 1.693451 8.498167 6.630202 4.464233 4.400218 24 C 2.575903 8.629599 6.088953 4.930175 4.904651 25 C 4.009807 9.862805 7.094639 6.393669 6.344612 26 C 4.694784 10.940795 8.452986 7.340431 7.256449 27 C 6.077099 12.123073 9.470756 8.684337 8.593172 28 C 6.789805 12.337038 9.327528 9.180761 9.108333 29 C 6.342921 11.398083 8.119647 8.450100 8.407368 30 C 5.033579 10.136325 6.914370 7.064115 7.037475 31 C 8.216562 13.650580 10.574485 10.608415 10.528723 32 H 8.331846 5.912220 5.524459 5.651600 6.210750 33 H 4.979337 6.096733 5.626151 2.761966 3.488501 34 H 4.817560 2.564347 4.546788 2.461464 2.020809 35 H 8.147658 2.595558 4.554239 6.133758 5.855921 36 H 3.775362 6.126001 2.213073 3.386473 3.660755 37 H 2.424667 9.276896 7.698241 5.238946 5.131004 38 H 4.400985 10.971970 8.837931 7.181837 7.082288 39 H 6.758432 12.976405 10.495833 9.464162 9.355922 40 H 7.178913 11.755608 8.251298 9.081817 9.052788 41 H 4.994303 9.469720 5.976745 6.639898 6.646581 42 H 4.924967 6.253692 2.344256 3.314290 4.084299 43 H 3.872368 6.761277 3.894625 2.543693 3.487438 6 7 8 9 10 6 N 0.000000 7 N 2.270734 0.000000 8 N 2.198385 1.363913 0.000000 9 N 8.037022 6.970165 6.039867 0.000000 10 N 15.594685 14.409332 13.549805 7.626733 0.000000 11 C 1.364893 1.324128 2.093581 8.051332 15.572559 12 C 1.324582 2.218133 1.351860 6.806337 14.332311 13 C 3.613045 2.450336 1.449825 4.664018 12.116462 14 C 4.388279 3.428252 2.505482 3.796934 11.414442 15 C 4.561786 3.361531 2.990381 4.694375 12.137631 16 C 4.562755 3.910741 3.608926 5.635566 13.005107 17 C 5.290800 4.540938 4.604168 6.680430 13.804219 18 C 5.985426 4.761087 5.093142 6.931193 13.793030 19 C 5.961110 4.299999 4.660843 6.214264 13.010228 20 C 5.277073 3.565622 3.633166 5.095862 12.196092 21 C 5.811761 4.647479 3.791607 2.385406 9.960073 22 C 6.765312 5.869897 4.853928 1.346880 8.930320 23 C 8.471233 7.994849 6.810063 2.311792 7.791410 24 C 8.889272 8.051353 7.004697 1.342278 6.876006 25 C 10.313292 9.362552 8.370733 2.445515 5.400667 26 C 11.300392 10.524161 9.452563 3.727704 4.841859 27 C 12.622530 11.750262 10.723440 4.873271 3.516119 28 C 13.042944 11.943895 11.032889 5.078666 2.596673 29 C 12.204537 10.939491 10.127361 4.232316 3.517474 30 C 10.834779 9.615954 8.774861 2.844679 4.841748 31 C 14.448993 13.298155 12.417651 6.479916 1.163873 32 H 2.156337 2.102921 3.136384 9.009244 16.499566 33 H 2.153243 3.245035 2.137720 6.585059 14.011783 34 H 4.380857 4.267313 3.733858 5.834411 13.225336 35 H 6.814097 5.651908 6.098140 7.866672 14.486170 36 H 6.324803 4.809429 4.208995 2.559776 9.756015 37 H 9.183080 8.888260 7.652399 3.346918 7.723529 38 H 11.139159 10.578143 9.422437 4.085055 5.639528 39 H 13.411230 12.649200 11.574906 5.834821 3.499272 40 H 12.708732 11.289249 10.582600 4.870006 3.500529 41 H 10.255131 8.880811 8.145220 2.485802 5.657769 42 H 4.219321 2.510608 2.057419 4.771558 11.991418 43 H 3.989692 3.243210 2.081193 4.522611 11.795676 11 12 13 14 15 11 C 0.000000 12 C 2.097868 0.000000 13 C 3.487307 2.533050 0.000000 14 C 4.367563 3.299484 1.559974 0.000000 15 C 4.252757 3.831728 2.578890 1.570710 0.000000 16 C 4.427765 4.045423 3.617373 2.577663 1.401543 17 C 4.944751 5.057852 4.761462 3.849358 2.402843 18 C 5.338595 5.808342 5.141791 4.381364 2.810704 19 C 5.168188 5.644407 4.468800 3.879966 2.439923 20 C 4.617280 4.717346 3.187752 2.598348 1.398765 21 C 5.723006 4.671596 2.498857 1.486088 2.456285 22 C 6.866977 5.528622 3.557356 2.580334 3.657141 23 C 8.846133 7.172092 5.618795 4.756270 5.902672 24 C 9.056588 7.609132 5.669190 4.814950 5.817484 25 C 10.422763 9.035784 6.991123 6.187841 7.097161 26 C 11.524491 9.997389 8.110890 7.324810 8.308490 27 C 12.794365 11.323118 9.349647 8.587996 9.508775 28 C 13.070960 11.773681 9.614288 8.875322 9.665597 29 C 12.116727 10.975799 8.695894 7.968777 8.651870 30 C 10.771897 9.605169 7.352489 6.592546 7.318150 31 C 14.447193 13.183665 10.989558 10.272852 11.022612 32 H 1.081502 3.141338 4.475473 5.326759 5.009650 33 H 3.157227 1.079707 2.862691 3.405629 4.219857 34 H 4.569794 3.820946 3.856192 2.805686 2.181794 35 H 6.121729 6.762784 6.214746 5.466911 3.896396 36 H 6.010229 5.285964 2.908010 2.197315 2.686562 37 H 9.666559 7.884936 6.529562 5.703841 6.867498 38 H 11.490003 9.826617 8.153318 7.370614 8.444491 39 H 13.654276 12.100439 10.227143 9.473450 10.438256 40 H 12.512842 11.520921 9.149995 8.461977 9.022709 41 H 10.080228 9.075672 6.725083 5.985169 6.585932 42 H 3.759720 3.343600 1.087048 2.183962 2.840328 43 H 4.118117 2.776357 1.092096 2.162505 3.509281 16 17 18 19 20 16 C 0.000000 17 C 1.389992 0.000000 18 C 2.440751 1.398342 0.000000 19 C 2.810999 2.399993 1.388623 0.000000 20 C 2.397544 2.723331 2.374431 1.371239 0.000000 21 C 3.578205 4.712408 5.019736 4.308777 3.026090 22 C 4.544807 5.719032 6.145089 5.539656 4.330018 23 C 6.512778 7.713445 8.316582 7.867125 6.716405 24 C 6.616808 7.708880 8.082946 7.466344 6.358014 25 C 7.927504 8.931878 9.187519 8.508159 7.476869 26 C 9.050506 10.092050 10.441323 9.831111 8.790302 27 C 10.280803 11.260458 11.520088 10.864667 9.879854 28 C 10.523725 11.402371 11.492565 10.742563 9.839776 29 C 9.581208 10.395134 10.371039 9.550222 8.690409 30 C 8.252051 9.122138 9.165093 8.363881 7.436174 31 C 11.886892 12.718296 12.747972 11.977427 11.126826 32 H 5.087976 5.352077 5.602113 5.501200 5.183103 33 H 4.368207 5.523071 6.420486 6.306968 5.294210 34 H 1.082586 2.133771 3.405950 3.892258 3.399618 35 H 3.404722 2.141188 1.089592 2.180578 3.381921 36 H 3.964008 4.877499 4.875933 3.929709 2.712879 37 H 7.376032 8.584351 9.265002 8.883985 7.746427 38 H 9.091131 10.200633 10.686687 10.165887 9.082495 39 H 11.159421 12.163755 12.483958 11.871111 10.874548 40 H 9.996758 10.713469 10.550257 9.664751 8.896509 41 H 7.590112 8.391143 8.320653 7.446564 6.559385 42 H 4.076693 5.031694 5.114840 4.194433 2.943062 43 H 4.483437 5.720157 6.182950 5.515588 4.197907 21 22 23 24 25 21 C 0.000000 22 C 1.382131 0.000000 23 C 3.805459 2.438473 0.000000 24 C 3.540130 2.236091 1.408943 0.000000 25 C 4.822246 3.621682 2.562593 1.475558 0.000000 26 C 6.043488 4.749353 3.027459 2.514775 1.405285 27 C 7.245475 6.010253 4.415571 3.787263 2.428143 28 C 7.443276 6.358472 5.234126 4.279367 2.803994 29 C 6.495972 5.572508 4.986496 3.768741 2.428372 30 C 5.126654 4.185463 3.809815 2.487791 1.406077 31 C 8.826333 7.775563 6.641377 5.712146 4.236794 32 H 6.657059 7.854030 9.890982 10.057627 11.405070 33 H 4.674204 5.282813 6.611237 7.221923 8.668256 34 H 3.901185 4.644150 6.317866 6.649878 8.024031 35 H 6.058716 7.146436 9.270574 9.005206 10.051342 36 H 1.084084 2.088209 4.471172 3.878071 4.939902 37 H 4.852230 3.501254 1.080829 2.240882 2.946123 38 H 6.226083 4.863645 2.719447 2.752453 2.170112 39 H 8.179090 6.897346 5.066500 4.661834 3.410629 40 H 6.976372 6.213282 5.931781 4.635967 3.411513 41 H 4.500002 3.799571 4.087439 2.679748 2.153210 42 H 2.703724 3.885039 6.094094 5.902236 7.098409 43 H 2.758017 3.451117 5.176616 5.349650 6.665211 26 27 28 29 30 26 C 0.000000 27 C 1.388871 0.000000 28 C 2.416962 1.405007 0.000000 29 C 2.797778 2.434242 1.405901 0.000000 30 C 2.423003 2.797091 2.416457 1.387790 0.000000 31 C 3.726392 2.457317 1.432800 2.458836 3.726310 32 H 12.537666 13.791825 14.021215 13.024092 11.692944 33 H 9.515933 10.869428 11.435714 10.748072 9.378793 34 H 9.032457 10.317363 10.699993 9.870524 8.521908 35 H 11.301992 12.336960 12.257542 11.118961 9.965617 36 H 6.271332 7.347283 7.339233 6.243450 4.940295 37 H 2.888755 4.225157 5.278873 5.317574 4.327454 38 H 1.083851 2.130930 3.390939 3.881496 3.413502 39 H 2.149204 1.083945 2.161475 3.416328 3.881028 40 H 3.881898 3.416077 2.161986 1.084130 2.149126 41 H 3.402148 3.880254 3.400747 2.146177 1.083202 42 H 8.304783 9.457497 9.570490 8.549031 7.259565 43 H 7.677088 8.929195 9.290403 8.479137 7.152209 31 32 33 34 35 31 C 0.000000 32 H 15.383950 0.000000 33 H 12.856117 4.172076 0.000000 34 H 12.089751 5.300641 3.922250 0.000000 35 H 13.471093 6.238963 7.399502 4.269508 0.000000 36 H 8.659979 6.851461 5.457148 4.524093 5.862691 37 H 6.613409 10.726376 7.218800 7.073894 10.205012 38 H 4.586318 12.531815 9.242141 8.944901 11.574646 39 H 2.679932 14.670334 11.580962 11.127956 13.302490 40 H 2.681379 13.371127 11.379811 10.385970 11.241169 41 H 4.602150 10.956248 8.960931 7.973681 9.106789 42 H 10.896363 4.603768 3.842391 4.549529 6.150359 43 H 10.667377 5.145408 2.774253 4.544726 7.264002 36 37 38 39 40 36 H 0.000000 37 H 5.549197 0.000000 38 H 6.626021 2.215047 0.000000 39 H 8.347300 4.664415 2.451781 0.000000 40 H 6.566555 6.342638 4.965583 4.311528 0.000000 41 H 4.134178 4.814763 4.308487 4.964197 2.477376 42 H 2.688892 7.067253 8.477835 10.388761 8.886850 43 H 3.310045 6.006377 7.640996 9.749656 9.011307 41 42 43 41 H 0.000000 42 H 6.525000 0.000000 43 H 6.646060 1.781527 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): 0.3099630 0.0578091 0.0546214 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7235850570 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41437.chk" B after Tr= -0.000047 0.000027 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2928 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2176 1873. Error on total polarization charges = 0.01040 SCF Done: E(RB3LYP) = -1754.75204974 A.U. after 5 cycles NFock= 5 Conv=0.57D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001080 -0.000000130 -0.000000407 2 9 -0.000000592 0.000002317 0.000000221 3 9 0.000001116 0.000000041 0.000000448 4 8 -0.000001013 0.000000118 -0.000000386 5 1 -0.000001114 0.000000596 -0.000000342 6 7 -0.000001415 -0.000000521 -0.000000648 7 7 -0.000000036 -0.000000585 -0.000000117 8 7 -0.000000638 -0.000000648 -0.000000389 9 7 0.000000227 -0.000000173 0.000000062 10 7 0.000001675 -0.000000591 0.000000515 11 6 -0.000000615 -0.000000587 -0.000000325 12 6 -0.000001054 -0.000000677 -0.000000516 13 6 -0.000000291 -0.000000706 -0.000000309 14 6 -0.000000274 -0.000000047 -0.000000048 15 6 -0.000000058 0.000000633 0.000000096 16 6 -0.000000443 0.000001209 0.000000086 17 6 -0.000000187 0.000001757 0.000000280 18 6 0.000000522 0.000001786 0.000000578 19 6 0.000000918 0.000001180 0.000000540 20 6 0.000000690 0.000000589 0.000000341 21 6 0.000000076 -0.000000078 0.000000010 22 6 -0.000000159 -0.000000185 -0.000000103 23 6 -0.000000803 -0.000000258 -0.000000323 24 6 -0.000000106 -0.000000285 -0.000000121 25 6 0.000000270 -0.000000336 0.000000051 26 6 -0.000000083 -0.000000455 -0.000000118 27 6 0.000000279 -0.000000511 0.000000022 28 6 0.000000998 -0.000000477 0.000000299 29 6 0.000001352 -0.000000357 0.000000432 30 6 0.000001001 -0.000000296 0.000000305 31 6 0.000001378 -0.000000548 0.000000392 32 1 -0.000000499 -0.000000469 -0.000000258 33 1 -0.000001616 -0.000000730 -0.000000717 34 1 -0.000001002 0.000001233 -0.000000130 35 1 0.000000730 0.000002230 0.000000702 36 1 0.000000650 -0.000000109 0.000000218 37 1 -0.000001196 -0.000000300 -0.000000513 38 1 -0.000000632 -0.000000479 -0.000000327 39 1 0.000000010 -0.000000594 -0.000000117 40 1 0.000001910 -0.000000330 0.000000647 41 1 0.000001259 -0.000000216 0.000000430 42 1 0.000000321 -0.000000881 -0.000000066 43 1 -0.000000476 -0.000001135 -0.000000396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002317 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000020 Search for a local minimum. Step number 30 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 30 DE= -1.59D-11 DEPred=-1.43D-11 R= 1.11D+00 Trust test= 1.11D+00 RLast= 9.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00034 0.00298 0.00388 0.00667 0.00916 Eigenvalues --- 0.01187 0.01470 0.01502 0.01604 0.01734 Eigenvalues --- 0.01756 0.01777 0.01950 0.01999 0.02016 Eigenvalues --- 0.02019 0.02083 0.02088 0.02095 0.02127 Eigenvalues --- 0.02131 0.02152 0.02159 0.02166 0.02245 Eigenvalues --- 0.02285 0.02321 0.02404 0.02415 0.02431 Eigenvalues --- 0.02524 0.04058 0.04227 0.04747 0.05127 Eigenvalues --- 0.05479 0.06475 0.06723 0.07084 0.07518 Eigenvalues --- 0.07796 0.08263 0.09412 0.11777 0.12913 Eigenvalues --- 0.14795 0.15268 0.15804 0.15969 0.15985 Eigenvalues --- 0.16001 0.16004 0.16008 0.16058 0.16149 Eigenvalues --- 0.16235 0.17575 0.18935 0.19621 0.22044 Eigenvalues --- 0.22511 0.22906 0.23060 0.23447 0.23778 Eigenvalues --- 0.23965 0.24167 0.24214 0.24701 0.24972 Eigenvalues --- 0.25032 0.25123 0.25247 0.25680 0.25806 Eigenvalues --- 0.26608 0.28308 0.31198 0.33220 0.33739 Eigenvalues --- 0.34393 0.34680 0.34992 0.35043 0.35293 Eigenvalues --- 0.35384 0.35403 0.35486 0.35572 0.35685 Eigenvalues --- 0.35934 0.35984 0.36302 0.36696 0.38402 Eigenvalues --- 0.39278 0.39669 0.40487 0.41406 0.41908 Eigenvalues --- 0.42346 0.42496 0.44053 0.44786 0.44957 Eigenvalues --- 0.45540 0.45918 0.46123 0.46230 0.47733 Eigenvalues --- 0.48346 0.49363 0.50575 0.50624 0.51253 Eigenvalues --- 0.52202 0.53018 0.53479 0.54322 0.55370 Eigenvalues --- 0.58811 0.65025 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-6.35043549D-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: 0.75206 0.24794 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000816 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 3.38083 -0.00000 -0.00000 -0.00000 -0.00000 3.38083 R2 3.20016 0.00000 0.00000 0.00000 0.00000 3.20016 R3 2.56546 -0.00000 0.00000 0.00000 0.00000 2.56546 R4 2.61879 0.00000 -0.00000 -0.00000 -0.00000 2.61879 R5 1.83169 -0.00000 0.00000 -0.00000 -0.00000 1.83169 R6 2.68137 -0.00000 0.00000 -0.00000 -0.00000 2.68137 R7 2.57927 -0.00000 -0.00000 -0.00000 -0.00000 2.57927 R8 2.50310 0.00000 0.00000 -0.00000 -0.00000 2.50310 R9 2.57742 -0.00000 -0.00000 -0.00000 -0.00000 2.57742 R10 2.50224 -0.00000 0.00000 0.00000 0.00000 2.50224 R11 2.55464 0.00000 -0.00000 0.00000 0.00000 2.55464 R12 2.73977 -0.00000 0.00000 -0.00000 -0.00000 2.73977 R13 2.54523 0.00000 -0.00000 0.00000 0.00000 2.54523 R14 2.53654 0.00000 0.00000 -0.00000 -0.00000 2.53654 R15 2.19940 0.00000 -0.00000 0.00000 0.00000 2.19940 R16 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R17 2.04035 0.00000 -0.00000 0.00000 0.00000 2.04035 R18 2.94792 -0.00000 0.00000 -0.00000 0.00000 2.94792 R19 2.05422 -0.00000 0.00000 -0.00000 -0.00000 2.05422 R20 2.06376 -0.00000 0.00000 -0.00000 -0.00000 2.06376 R21 2.96821 0.00000 0.00000 0.00000 0.00000 2.96821 R22 2.80830 0.00000 -0.00000 0.00000 0.00000 2.80830 R23 2.64853 -0.00000 0.00000 -0.00000 -0.00000 2.64853 R24 2.64328 -0.00000 0.00000 -0.00000 -0.00000 2.64328 R25 2.62670 -0.00000 0.00000 -0.00000 -0.00000 2.62670 R26 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R27 2.64248 -0.00000 -0.00000 0.00000 0.00000 2.64248 R28 2.62412 -0.00000 0.00000 -0.00000 -0.00000 2.62412 R29 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R30 2.59127 0.00000 0.00000 -0.00000 0.00000 2.59127 R31 2.61185 0.00000 0.00000 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-0.00000 0.00000 -0.00336 D95 -0.00086 0.00000 0.00000 -0.00000 0.00000 -0.00086 D96 3.14108 0.00000 -0.00000 -0.00000 -0.00000 3.14108 D97 3.13938 0.00000 0.00000 0.00000 0.00000 3.13938 D98 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D99 0.00100 0.00000 -0.00000 -0.00000 -0.00000 0.00100 D100 -3.14107 0.00000 -0.00000 0.00000 0.00000 -3.14107 D101 -3.14094 0.00000 0.00000 -0.00000 -0.00000 -3.14094 D102 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D103 0.00038 -0.00000 -0.00000 0.00000 0.00000 0.00038 D104 3.14082 0.00000 -0.00000 0.00000 0.00000 3.14082 D105 -3.14073 -0.00000 -0.00000 0.00000 -0.00000 -3.14073 D106 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.008205D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176768 5.334064 7.729684 2 9 0 -0.350327 7.448738 1.367399 3 9 0 2.902196 10.173495 4.808709 4 8 0 2.670802 5.922637 5.014254 5 1 0 1.722578 5.726686 4.969649 6 7 0 5.256492 6.050197 1.667477 7 7 0 4.960321 8.130483 2.528248 8 7 0 4.756831 7.180559 3.485585 9 7 0 1.853545 7.720812 8.754272 10 7 0 -0.051108 9.151795 15.999383 11 6 0 5.255934 7.399872 1.464229 12 6 0 4.935183 5.952727 2.948795 13 6 0 4.377068 7.547823 4.835729 14 6 0 2.858307 7.325564 5.114088 15 6 0 1.977286 8.111060 4.077782 16 6 0 1.169442 7.414330 3.168785 17 6 0 0.428483 8.136865 2.240884 18 6 0 0.421583 9.535030 2.219786 19 6 0 1.247549 10.223366 3.098561 20 6 0 2.010470 9.506285 3.984023 21 6 0 2.502487 7.840451 6.461953 22 6 0 2.169852 7.117816 7.592191 23 6 0 1.760444 5.492678 9.363480 24 6 0 1.630364 6.842807 9.744730 25 6 0 1.271623 7.317411 11.095036 26 6 0 1.088937 6.424425 12.164628 27 6 0 0.748874 6.891406 13.427660 28 6 0 0.585921 8.270469 13.641383 29 6 0 0.768110 9.172729 12.578701 30 6 0 1.107655 8.695569 11.320532 31 6 0 0.234522 8.756571 14.942590 32 1 0 5.485325 7.855467 0.510573 33 1 0 4.821751 5.044117 3.520922 34 1 0 1.137639 6.332810 3.132772 35 1 0 -0.268071 10.037115 1.541922 36 1 0 2.501820 8.917388 6.586232 37 1 0 1.622110 4.614069 9.977565 38 1 0 1.213769 5.357017 12.023956 39 1 0 0.610447 6.195828 14.247383 40 1 0 0.642705 10.236763 12.744361 41 1 0 1.248584 9.386037 10.497903 42 1 0 4.628836 8.596382 4.972876 43 1 0 4.941895 6.938287 5.544327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164965 0.000000 3 F 5.698986 5.463132 0.000000 4 O 2.822064 4.975515 4.262111 0.000000 5 H 2.824576 4.498733 4.603424 0.969286 0.000000 6 N 6.837243 5.786396 5.693122 4.231192 4.847428 7 N 6.528633 5.478624 3.689211 4.036918 4.713985 8 N 5.298928 5.535494 3.761382 2.875885 3.677348 9 N 2.617407 7.713427 4.762645 4.229548 4.279843 10 N 9.376910 14.733801 11.618824 11.768998 11.684706 11 C 7.280436 5.607310 4.941519 4.633337 5.250917 12 C 5.554142 5.716247 5.040556 3.065036 3.802075 13 C 4.256409 5.864076 3.011667 2.363143 3.221924 14 C 3.357367 4.934387 2.864593 1.418919 1.966508 15 C 4.592155 3.633542 2.375574 2.479343 2.558426 16 C 5.113121 2.357090 3.647572 2.808021 2.529271 17 C 6.406178 1.357585 4.106196 4.197902 3.863910 18 C 7.147571 2.382231 3.641923 5.090916 4.874200 19 C 6.798236 3.639875 2.380115 4.918515 4.893541 20 C 5.609372 4.080880 1.385803 3.786812 3.916594 21 C 2.827581 5.852048 2.887227 2.408770 2.702449 22 C 1.789057 6.723752 4.197771 2.885335 3.002169 23 C 1.693451 8.498166 6.630203 4.464234 4.400220 24 C 2.575903 8.629597 6.088953 4.930175 4.904653 25 C 4.009807 9.862803 7.094639 6.393670 6.344614 26 C 4.694784 10.940788 8.452987 7.340432 7.256450 27 C 6.077099 12.123067 9.470757 8.684338 8.593173 28 C 6.789805 12.337036 9.327528 9.180762 9.108336 29 C 6.342921 11.398085 8.119645 8.450101 8.407371 30 C 5.033579 10.136328 6.914368 7.064115 7.037479 31 C 8.216562 13.650578 10.574484 10.608416 10.528725 32 H 8.331841 5.912226 5.524472 5.651594 6.210744 33 H 4.979325 6.096741 5.626154 2.761960 3.488494 34 H 4.817560 2.564347 4.546788 2.461464 2.020806 35 H 8.147658 2.595558 4.554238 6.133758 5.855920 36 H 3.775361 6.126001 2.213074 3.386473 3.660756 37 H 2.424667 9.276896 7.698241 5.238947 5.131007 38 H 4.400986 10.971960 8.837933 7.181838 7.082287 39 H 6.758432 12.976396 10.495834 9.464162 9.355922 40 H 7.178913 11.755613 8.251296 9.081817 9.052792 41 H 4.994303 9.469728 5.976743 6.639899 6.646587 42 H 4.924971 6.253688 2.344254 3.314290 4.084299 43 H 3.872369 6.761279 3.894622 2.543695 3.487439 6 7 8 9 10 6 N 0.000000 7 N 2.270734 0.000000 8 N 2.198385 1.363913 0.000000 9 N 8.037018 6.970169 6.039867 0.000000 10 N 15.594681 14.409336 13.549804 7.626733 0.000000 11 C 1.364893 1.324128 2.093581 8.051333 15.572560 12 C 1.324582 2.218133 1.351860 6.806333 14.332306 13 C 3.613045 2.450336 1.449825 4.664018 12.116462 14 C 4.388278 3.428253 2.505482 3.796934 11.414442 15 C 4.561790 3.361537 2.990385 4.694375 12.137631 16 C 4.562759 3.910745 3.608930 5.635564 13.005106 17 C 5.290808 4.540944 4.604172 6.680429 13.804217 18 C 5.985437 4.761097 5.093148 6.931191 13.793028 19 C 5.961121 4.300010 4.660850 6.214263 13.010226 20 C 5.277081 3.565632 3.633172 5.095862 12.196091 21 C 5.811760 4.647483 3.791608 2.385406 9.960073 22 C 6.765308 5.869900 4.853927 1.346880 8.930321 23 C 8.471224 7.994849 6.810060 2.311792 7.791410 24 C 8.889266 8.051356 7.004696 1.342278 6.876006 25 C 10.313287 9.362555 8.370732 2.445515 5.400667 26 C 11.300387 10.524166 9.452565 3.727704 4.841859 27 C 12.622526 11.750267 10.723441 4.873271 3.516119 28 C 13.042939 11.943899 11.032888 5.078666 2.596673 29 C 12.204532 10.939493 10.127359 4.232316 3.517474 30 C 10.834774 9.615956 8.774858 2.844679 4.841748 31 C 14.448988 13.298159 12.417651 6.479916 1.163873 32 H 2.156337 2.102921 3.136384 9.009247 16.499570 33 H 2.153243 3.245035 2.137720 6.585051 14.011773 34 H 4.380857 4.267314 3.733859 5.834409 13.225335 35 H 6.814109 5.651917 6.098146 7.866671 14.486168 36 H 6.324805 4.809436 4.208997 2.559776 9.756014 37 H 9.183069 8.888258 7.652395 3.346918 7.723530 38 H 11.139155 10.578149 9.422440 4.085056 5.639528 39 H 13.411226 12.649206 11.574908 5.834822 3.499272 40 H 12.708726 11.289251 10.582596 4.870006 3.500529 41 H 10.255125 8.880811 8.145216 2.485801 5.657769 42 H 4.219322 2.510608 2.057419 4.771563 11.991423 43 H 3.989693 3.243209 2.081193 4.522608 11.795672 11 12 13 14 15 11 C 0.000000 12 C 2.097868 0.000000 13 C 3.487307 2.533050 0.000000 14 C 4.367563 3.299483 1.559974 0.000000 15 C 4.252762 3.831732 2.578890 1.570710 0.000000 16 C 4.427770 4.045428 3.617373 2.577663 1.401542 17 C 4.944759 5.057860 4.761462 3.849358 2.402843 18 C 5.338607 5.808351 5.141791 4.381364 2.810703 19 C 5.168202 5.644416 4.468800 3.879966 2.439923 20 C 4.617291 4.717353 3.187752 2.598348 1.398765 21 C 5.723008 4.671594 2.498858 1.486088 2.456285 22 C 6.866977 5.528617 3.557357 2.580334 3.657141 23 C 8.846129 7.172084 5.618796 4.756270 5.902672 24 C 9.056588 7.609126 5.669191 4.814950 5.817484 25 C 10.422763 9.035778 6.991123 6.187841 7.097161 26 C 11.524492 9.997384 8.110894 7.324811 8.308488 27 C 12.794366 11.323114 9.349650 8.587997 9.508773 28 C 13.070961 11.773675 9.614289 8.875322 9.665597 29 C 12.116727 10.975792 8.695891 7.968777 8.651871 30 C 10.771897 9.605162 7.352486 6.592545 7.318151 31 C 14.447194 13.183659 10.989558 10.272852 11.022611 32 H 1.081502 3.141338 4.475473 5.326760 5.009656 33 H 3.157227 1.079707 2.862691 3.405627 4.219860 34 H 4.569794 3.820949 3.856192 2.805685 2.181794 35 H 6.121742 6.762793 6.214746 5.466911 3.896396 36 H 6.010234 5.285964 2.908010 2.197315 2.686562 37 H 9.666554 7.884926 6.529562 5.703841 6.867498 38 H 11.490004 9.826614 8.153325 7.370616 8.444489 39 H 13.654278 12.100435 10.227148 9.473451 10.438254 40 H 12.512842 11.520913 9.149990 8.461976 9.022710 41 H 10.080227 9.075663 6.725077 5.985167 6.585934 42 H 3.759720 3.343600 1.087047 2.183962 2.840325 43 H 4.118116 2.776358 1.092096 2.162505 3.509281 16 17 18 19 20 16 C 0.000000 17 C 1.389992 0.000000 18 C 2.440751 1.398342 0.000000 19 C 2.810999 2.399993 1.388623 0.000000 20 C 2.397544 2.723331 2.374431 1.371239 0.000000 21 C 3.578204 4.712408 5.019736 4.308777 3.026090 22 C 4.544806 5.719031 6.145088 5.539656 4.330019 23 C 6.512777 7.713444 8.316581 7.867126 6.716406 24 C 6.616807 7.708879 8.082945 7.466343 6.358014 25 C 7.927502 8.931876 9.187518 8.508159 7.476869 26 C 9.050502 10.092044 10.441318 9.831108 8.790301 27 C 10.280799 11.260452 11.520083 10.864664 9.879853 28 C 10.523724 11.402369 11.492563 10.742562 9.839775 29 C 9.581209 10.395136 10.371041 9.550223 8.690409 30 C 8.252052 9.122140 9.165096 8.363883 7.436175 31 C 11.886890 12.718294 12.747970 11.977426 11.126826 32 H 5.087980 5.352085 5.602127 5.501216 5.183114 33 H 4.368212 5.523078 6.420494 6.306974 5.294214 34 H 1.082586 2.133771 3.405950 3.892258 3.399618 35 H 3.404722 2.141188 1.089592 2.180578 3.381921 36 H 3.964007 4.877499 4.875933 3.929710 2.712879 37 H 7.376032 8.584351 9.265002 8.883985 7.746428 38 H 9.091125 10.200625 10.686680 10.165883 9.082493 39 H 11.159415 12.163748 12.483951 11.871107 10.874546 40 H 9.996761 10.713473 10.550261 9.664754 8.896510 41 H 7.590116 8.391149 8.320659 7.446569 6.559388 42 H 4.076690 5.031690 5.114836 4.194429 2.943058 43 H 4.483438 5.720159 6.182950 5.515587 4.197905 21 22 23 24 25 21 C 0.000000 22 C 1.382131 0.000000 23 C 3.805460 2.438473 0.000000 24 C 3.540130 2.236091 1.408943 0.000000 25 C 4.822246 3.621682 2.562593 1.475558 0.000000 26 C 6.043489 4.749353 3.027459 2.514775 1.405285 27 C 7.245476 6.010253 4.415572 3.787263 2.428143 28 C 7.443276 6.358472 5.234126 4.279367 2.803995 29 C 6.495971 5.572508 4.986497 3.768742 2.428372 30 C 5.126653 4.185463 3.809816 2.487791 1.406077 31 C 8.826332 7.775564 6.641378 5.712146 4.236794 32 H 6.657062 7.854031 9.890979 10.057627 11.405072 33 H 4.674199 5.282804 6.611225 7.221913 8.668246 34 H 3.901184 4.644148 6.317866 6.649877 8.024029 35 H 6.058716 7.146435 9.270574 9.005205 10.051341 36 H 1.084084 2.088209 4.471172 3.878071 4.939902 37 H 4.852230 3.501254 1.080829 2.240882 2.946123 38 H 6.226084 4.863646 2.719447 2.752453 2.170112 39 H 8.179091 6.897347 5.066500 4.661834 3.410629 40 H 6.976371 6.213281 5.931781 4.635967 3.411513 41 H 4.500001 3.799570 4.087440 2.679748 2.153210 42 H 2.703727 3.885044 6.094099 5.902241 7.098414 43 H 2.758014 3.451115 5.176615 5.349648 6.665208 26 27 28 29 30 26 C 0.000000 27 C 1.388871 0.000000 28 C 2.416962 1.405007 0.000000 29 C 2.797778 2.434242 1.405901 0.000000 30 C 2.423003 2.797091 2.416457 1.387790 0.000000 31 C 3.726392 2.457317 1.432800 2.458836 3.726310 32 H 12.537668 13.791828 14.021218 13.024094 11.692946 33 H 9.515925 10.869419 11.435704 10.748061 9.378781 34 H 9.032452 10.317358 10.699991 9.870525 8.521910 35 H 11.301986 12.336954 12.257540 11.118963 9.965620 36 H 6.271333 7.347283 7.339232 6.243448 4.940294 37 H 2.888755 4.225158 5.278874 5.317575 4.327455 38 H 1.083850 2.130930 3.390938 3.881496 3.413502 39 H 2.149204 1.083945 2.161475 3.416328 3.881028 40 H 3.881898 3.416077 2.161986 1.084129 2.149126 41 H 3.402148 3.880254 3.400747 2.146177 1.083202 42 H 8.304793 9.457506 9.570495 8.549032 7.259565 43 H 7.677091 8.929197 9.290399 8.479129 7.152201 31 32 33 34 35 31 C 0.000000 32 H 15.383954 0.000000 33 H 12.856107 4.172076 0.000000 34 H 12.089749 5.300640 3.922254 0.000000 35 H 13.471091 6.238977 7.399511 4.269508 0.000000 36 H 8.659978 6.851468 5.457145 4.524093 5.862691 37 H 6.613410 10.726371 7.218787 7.073894 10.205013 38 H 4.586318 12.531817 9.242134 8.944894 11.574637 39 H 2.679932 14.670337 11.580954 11.127950 13.302482 40 H 2.681379 13.371130 11.379799 10.385973 11.241175 41 H 4.602150 10.956249 8.960919 7.973686 9.106797 42 H 10.896368 4.603768 3.842391 4.549527 6.150355 43 H 10.667373 5.145408 2.774254 4.544729 7.264002 36 37 38 39 40 36 H 0.000000 37 H 5.549197 0.000000 38 H 6.626022 2.215047 0.000000 39 H 8.347300 4.664415 2.451780 0.000000 40 H 6.566553 6.342639 4.965583 4.311528 0.000000 41 H 4.134176 4.814764 4.308487 4.964197 2.477376 42 H 2.688895 7.067257 8.477848 10.388772 8.886848 43 H 3.310040 6.006376 7.641003 9.749660 9.011296 41 42 43 41 H 0.000000 42 H 6.524997 0.000000 43 H 6.646047 1.781527 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): 0.3099625 0.0578091 0.0546214 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7233911475 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41437.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. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2705. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 944 575. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2705. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3229 998. Error on total polarization charges = 0.01040 SCF Done: E(RB3LYP) = -1754.75204974 A.U. after 2 cycles NFock= 2 Conv=0.96D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001080 -0.000000146 -0.000000294 2 9 -0.000000606 0.000002319 0.000000226 3 9 0.000001286 0.000000174 0.000000561 4 8 -0.000001056 0.000000097 -0.000000290 5 1 -0.000001147 0.000000567 -0.000000301 6 7 -0.000001114 -0.000000510 -0.000000580 7 7 -0.000000258 -0.000000635 -0.000000276 8 7 -0.000000457 -0.000000563 -0.000000159 9 7 0.000000277 -0.000000332 0.000000032 10 7 0.000001704 -0.000000639 0.000000391 11 6 -0.000000657 -0.000000559 -0.000000313 12 6 -0.000001395 -0.000000683 -0.000000760 13 6 -0.000000220 -0.000000739 -0.000000158 14 6 -0.000000341 0.000000058 -0.000000108 15 6 0.000000104 0.000000284 0.000000252 16 6 -0.000000436 0.000001299 0.000000039 17 6 -0.000000207 0.000001727 0.000000259 18 6 0.000000401 0.000001342 0.000000356 19 6 0.000000899 0.000002059 0.000000475 20 6 0.000000644 0.000000199 0.000000446 21 6 0.000000061 -0.000000167 0.000000075 22 6 -0.000000182 -0.000000043 -0.000000069 23 6 -0.000000794 -0.000000231 -0.000000529 24 6 -0.000000078 -0.000000168 -0.000000158 25 6 0.000000272 -0.000000346 0.000000044 26 6 -0.000000044 -0.000000415 -0.000000196 27 6 0.000000308 -0.000000612 -0.000000041 28 6 0.000001028 -0.000000555 0.000000182 29 6 0.000001373 -0.000000287 0.000000317 30 6 0.000000993 -0.000000360 0.000000244 31 6 0.000001278 -0.000000392 0.000000783 32 1 -0.000000484 -0.000000482 -0.000000269 33 1 -0.000001634 -0.000000714 -0.000000717 34 1 -0.000001018 0.000001239 -0.000000152 35 1 0.000000696 0.000002264 0.000000699 36 1 0.000000646 -0.000000149 0.000000212 37 1 -0.000001204 -0.000000268 -0.000000540 38 1 -0.000000619 -0.000000478 -0.000000314 39 1 0.000000018 -0.000000599 -0.000000074 40 1 0.000001882 -0.000000296 0.000000673 41 1 0.000001241 -0.000000217 0.000000441 42 1 0.000000327 -0.000000884 -0.000000044 43 1 -0.000000405 -0.000001161 -0.000000368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002319 RMS 0.000000737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000564 RMS 0.000000077 Search for a local minimum. Step number 31 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 31 DE= 3.64D-11 DEPred=-2.01D-12 R=-1.81D+01 Trust test=-1.81D+01 RLast= 3.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00043 0.00280 0.00393 0.00656 0.00919 Eigenvalues --- 0.01184 0.01467 0.01503 0.01603 0.01733 Eigenvalues --- 0.01755 0.01779 0.01949 0.01986 0.02016 Eigenvalues --- 0.02019 0.02083 0.02088 0.02090 0.02127 Eigenvalues --- 0.02131 0.02151 0.02159 0.02166 0.02244 Eigenvalues --- 0.02286 0.02324 0.02405 0.02414 0.02430 Eigenvalues --- 0.02527 0.04070 0.04217 0.04744 0.05111 Eigenvalues --- 0.05467 0.06471 0.06694 0.07081 0.07454 Eigenvalues --- 0.07807 0.08262 0.09410 0.12036 0.12944 Eigenvalues --- 0.14487 0.15168 0.15805 0.15967 0.15985 Eigenvalues --- 0.16001 0.16004 0.16008 0.16064 0.16139 Eigenvalues --- 0.16239 0.17579 0.18771 0.19595 0.22041 Eigenvalues --- 0.22500 0.22917 0.23055 0.23419 0.23776 Eigenvalues --- 0.23961 0.24179 0.24206 0.24676 0.24977 Eigenvalues --- 0.25012 0.25127 0.25226 0.25679 0.25804 Eigenvalues --- 0.26598 0.28309 0.31194 0.33230 0.33831 Eigenvalues --- 0.34396 0.34671 0.34929 0.35038 0.35289 Eigenvalues --- 0.35382 0.35403 0.35477 0.35569 0.35675 Eigenvalues --- 0.35939 0.35994 0.36265 0.36564 0.38323 Eigenvalues --- 0.39296 0.39639 0.40409 0.41456 0.41911 Eigenvalues --- 0.42187 0.42599 0.44008 0.44804 0.44957 Eigenvalues --- 0.45592 0.45904 0.46138 0.46214 0.47600 Eigenvalues --- 0.48372 0.49378 0.50576 0.50606 0.51150 Eigenvalues --- 0.52205 0.53010 0.53444 0.54324 0.55406 Eigenvalues --- 0.58812 0.65162 1.25565 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-4.89396654D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26627 0.73373 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000602 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 3.38083 -0.00000 0.00000 -0.00000 0.00000 3.38083 R2 3.20016 -0.00000 -0.00000 -0.00000 -0.00000 3.20016 R3 2.56546 -0.00000 -0.00000 0.00000 0.00000 2.56546 R4 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R5 1.83169 0.00000 0.00000 -0.00000 0.00000 1.83169 R6 2.68137 0.00000 0.00000 -0.00000 0.00000 2.68137 R7 2.57927 -0.00000 0.00000 -0.00000 -0.00000 2.57927 R8 2.50310 0.00000 0.00000 0.00000 0.00000 2.50310 R9 2.57742 0.00000 0.00000 -0.00000 -0.00000 2.57742 R10 2.50224 -0.00000 -0.00000 -0.00000 -0.00000 2.50224 R11 2.55464 0.00000 -0.00000 0.00000 0.00000 2.55464 R12 2.73977 0.00000 0.00000 -0.00000 0.00000 2.73977 R13 2.54523 -0.00000 -0.00000 0.00000 -0.00000 2.54523 R14 2.53654 -0.00000 0.00000 -0.00000 -0.00000 2.53654 R15 2.19940 -0.00000 -0.00000 -0.00000 -0.00000 2.19940 R16 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R17 2.04035 0.00000 -0.00000 0.00000 0.00000 2.04035 R18 2.94792 -0.00000 -0.00000 0.00000 0.00000 2.94792 R19 2.05422 -0.00000 0.00000 -0.00000 0.00000 2.05422 R20 2.06376 0.00000 0.00000 -0.00000 0.00000 2.06376 R21 2.96821 -0.00000 -0.00000 -0.00000 -0.00000 2.96821 R22 2.80830 -0.00000 -0.00000 0.00000 -0.00000 2.80830 R23 2.64853 -0.00000 0.00000 -0.00000 0.00000 2.64853 R24 2.64328 0.00000 0.00000 0.00000 0.00000 2.64328 R25 2.62670 -0.00000 0.00000 -0.00000 0.00000 2.62670 R26 2.04579 -0.00000 0.00000 -0.00000 0.00000 2.04579 R27 2.64248 0.00000 -0.00000 -0.00000 -0.00000 2.64248 R28 2.62412 0.00000 0.00000 0.00000 0.00000 2.62412 R29 2.05903 0.00000 0.00000 -0.00000 0.00000 2.05903 R30 2.59127 0.00000 -0.00000 0.00000 0.00000 2.59127 R31 2.61185 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.869621D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176763 5.334063 7.729684 2 9 0 -0.350324 7.448740 1.367396 3 9 0 2.902198 10.173493 4.808709 4 8 0 2.670798 5.922635 5.014255 5 1 0 1.722574 5.726686 4.969649 6 7 0 5.256490 6.050200 1.667474 7 7 0 4.960322 8.130484 2.528252 8 7 0 4.756830 7.180558 3.485586 9 7 0 1.853545 7.720812 8.754272 10 7 0 -0.051105 9.151796 15.999385 11 6 0 5.255935 7.399877 1.464231 12 6 0 4.935179 5.952727 2.948792 13 6 0 4.377067 7.547818 4.835731 14 6 0 2.858306 7.325562 5.114088 15 6 0 1.977287 8.111059 4.077782 16 6 0 1.169443 7.414330 3.168784 17 6 0 0.428486 8.136866 2.240881 18 6 0 0.421588 9.535032 2.219783 19 6 0 1.247554 10.223366 3.098560 20 6 0 2.010473 9.506284 3.984023 21 6 0 2.502486 7.840450 6.461953 22 6 0 2.169851 7.117815 7.592191 23 6 0 1.760440 5.492678 9.363480 24 6 0 1.630362 6.842807 9.744730 25 6 0 1.271623 7.317412 11.095037 26 6 0 1.088946 6.424426 12.164631 27 6 0 0.748884 6.891407 13.427663 28 6 0 0.585922 8.270469 13.641383 29 6 0 0.768102 9.172729 12.578700 30 6 0 1.107646 8.695569 11.320530 31 6 0 0.234524 8.756571 14.942591 32 1 0 5.485327 7.855473 0.510576 33 1 0 4.821745 5.044116 3.520915 34 1 0 1.137639 6.332811 3.132770 35 1 0 -0.268065 10.037117 1.541919 36 1 0 2.501820 8.917387 6.586232 37 1 0 1.622104 4.614070 9.977565 38 1 0 1.213786 5.357019 12.023961 39 1 0 0.610465 6.195830 14.247388 40 1 0 0.642689 10.236762 12.744358 41 1 0 1.248568 9.386037 10.497900 42 1 0 4.628837 8.596376 4.972881 43 1 0 4.941893 6.938280 5.544327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164965 0.000000 3 F 5.698985 5.463132 0.000000 4 O 2.822063 4.975515 4.262111 0.000000 5 H 2.824576 4.498733 4.603424 0.969286 0.000000 6 N 6.837248 5.786391 5.693118 4.231195 4.847431 7 N 6.528634 5.478623 3.689207 4.036920 4.713988 8 N 5.298930 5.535491 3.761380 2.875887 3.677349 9 N 2.617407 7.713429 4.762644 4.229547 4.279843 10 N 9.376910 14.733805 11.618824 11.768998 11.684707 11 C 7.280439 5.607308 4.941514 4.633340 5.250921 12 C 5.554145 5.716240 5.040553 3.065039 3.802077 13 C 4.256409 5.864076 3.011667 2.363143 3.221924 14 C 3.357367 4.934387 2.864593 1.418919 1.966508 15 C 4.592155 3.633542 2.375574 2.479342 2.558426 16 C 5.113122 2.357089 3.647572 2.808021 2.529271 17 C 6.406179 1.357585 4.106196 4.197902 3.863911 18 C 7.147572 2.382231 3.641923 5.090916 4.874200 19 C 6.798237 3.639875 2.380115 4.918516 4.893542 20 C 5.609372 4.080880 1.385803 3.786812 3.916594 21 C 2.827580 5.852049 2.887226 2.408770 2.702449 22 C 1.789057 6.723753 4.197770 2.885335 3.002169 23 C 1.693450 8.498167 6.630201 4.464233 4.400220 24 C 2.575903 8.629600 6.088952 4.930175 4.904653 25 C 4.009807 9.862806 7.094638 6.393669 6.344615 26 C 4.694784 10.940795 8.452986 7.340431 7.256451 27 C 6.077099 12.123074 9.470755 8.684337 8.593174 28 C 6.789805 12.337040 9.327527 9.180762 9.108336 29 C 6.342921 11.398085 8.119646 8.450100 8.407370 30 C 5.033579 10.136328 6.914369 7.064115 7.037478 31 C 8.216562 13.650582 10.574484 10.608416 10.528725 32 H 8.331844 5.912224 5.524466 5.651598 6.210748 33 H 4.979330 6.096733 5.626152 2.761961 3.488494 34 H 4.817561 2.564347 4.546788 2.461464 2.020807 35 H 8.147658 2.595557 4.554239 6.133758 5.855920 36 H 3.775361 6.126001 2.213073 3.386473 3.660756 37 H 2.424667 9.276898 7.698240 5.238946 5.131006 38 H 4.400985 10.971969 8.837930 7.181837 7.082290 39 H 6.758432 12.976405 10.495832 9.464162 9.355924 40 H 7.178913 11.755611 8.251297 9.081817 9.052791 41 H 4.994303 9.469724 5.976744 6.639899 6.646584 42 H 4.924969 6.253689 2.344255 3.314290 4.084299 43 H 3.872368 6.761278 3.894623 2.543694 3.487439 6 7 8 9 10 6 N 0.000000 7 N 2.270734 0.000000 8 N 2.198385 1.363913 0.000000 9 N 8.037019 6.970166 6.039867 0.000000 10 N 15.594682 14.409334 13.549804 7.626734 0.000000 11 C 1.364893 1.324128 2.093581 8.051333 15.572559 12 C 1.324582 2.218133 1.351860 6.806335 14.332308 13 C 3.613045 2.450336 1.449825 4.664017 12.116461 14 C 4.388278 3.428253 2.505482 3.796934 11.414442 15 C 4.561787 3.361535 2.990383 4.694376 12.137632 16 C 4.562755 3.910744 3.608928 5.635566 13.005108 17 C 5.290802 4.540943 4.604169 6.680431 13.804220 18 C 5.985430 4.761094 5.093145 6.931193 13.793031 19 C 5.961115 4.300006 4.660846 6.214264 13.010229 20 C 5.277077 3.565628 3.633169 5.095862 12.196093 21 C 5.811761 4.647481 3.791607 2.385406 9.960073 22 C 6.765310 5.869899 4.853927 1.346880 8.930321 23 C 8.471228 7.994849 6.810061 2.311792 7.791410 24 C 8.889269 8.051354 7.004696 1.342278 6.876006 25 C 10.313289 9.362553 8.370731 2.445515 5.400667 26 C 11.300388 10.524162 9.452562 3.727704 4.841859 27 C 12.622527 11.750263 10.723439 4.873271 3.516119 28 C 13.042941 11.943897 11.032887 5.078666 2.596673 29 C 12.204534 10.939492 10.127360 4.232316 3.517474 30 C 10.834776 9.615955 8.774860 2.844679 4.841748 31 C 14.448990 13.298156 12.417650 6.479917 1.163873 32 H 2.156337 2.102921 3.136384 9.009245 16.499568 33 H 2.153243 3.245035 2.137720 6.585054 14.011777 34 H 4.380856 4.267315 3.733858 5.834411 13.225337 35 H 6.814101 5.651914 6.098142 7.866672 14.486172 36 H 6.324803 4.809433 4.208996 2.559775 9.756015 37 H 9.183074 8.888259 7.652396 3.346918 7.723529 38 H 11.139155 10.578144 9.422436 4.085055 5.639528 39 H 13.411226 12.649201 11.574905 5.834821 3.499272 40 H 12.708729 11.289250 10.582599 4.870006 3.500529 41 H 10.255129 8.880812 8.145219 2.485802 5.657769 42 H 4.219321 2.510607 2.057418 4.771559 11.991419 43 H 3.989693 3.243209 2.081193 4.522609 11.795673 11 12 13 14 15 11 C 0.000000 12 C 2.097868 0.000000 13 C 3.487307 2.533050 0.000000 14 C 4.367563 3.299483 1.559974 0.000000 15 C 4.252760 3.831729 2.578890 1.570710 0.000000 16 C 4.427768 4.045423 3.617373 2.577663 1.401542 17 C 4.944755 5.057853 4.761462 3.849358 2.402843 18 C 5.338601 5.808344 5.141791 4.381363 2.810704 19 C 5.168196 5.644410 4.468800 3.879967 2.439923 20 C 4.617286 4.717348 3.187752 2.598348 1.398765 21 C 5.723008 4.671594 2.498857 1.486088 2.456285 22 C 6.866977 5.528619 3.557356 2.580334 3.657142 23 C 8.846131 7.172087 5.618795 4.756270 5.902672 24 C 9.056588 7.609128 5.669189 4.814950 5.817484 25 C 10.422762 9.035780 6.991122 6.187841 7.097161 26 C 11.524490 9.997385 8.110890 7.324810 8.308490 27 C 12.794364 11.323115 9.349647 8.587996 9.508775 28 C 13.070960 11.773677 9.614288 8.875322 9.665598 29 C 12.116727 10.975795 8.695892 7.968777 8.651871 30 C 10.771897 9.605165 7.352488 6.592545 7.318151 31 C 14.447193 13.183661 10.989557 10.272852 11.022612 32 H 1.081502 3.141338 4.475473 5.326760 5.009654 33 H 3.157227 1.079707 2.862692 3.405626 4.219856 34 H 4.569794 3.820945 3.856192 2.805685 2.181794 35 H 6.121735 6.762786 6.214745 5.466911 3.896396 36 H 6.010231 5.285964 2.908010 2.197315 2.686563 37 H 9.666556 7.884930 6.529561 5.703841 6.867498 38 H 11.490002 9.826613 8.153319 7.370614 8.444491 39 H 13.654275 12.100435 10.227143 9.473450 10.438256 40 H 12.512842 11.520917 9.149993 8.461977 9.022710 41 H 10.080228 9.075668 6.725081 5.985168 6.585933 42 H 3.759719 3.343600 1.087047 2.183962 2.840327 43 H 4.118117 2.776358 1.092096 2.162505 3.509281 16 17 18 19 20 16 C 0.000000 17 C 1.389992 0.000000 18 C 2.440751 1.398342 0.000000 19 C 2.810999 2.399994 1.388623 0.000000 20 C 2.397544 2.723331 2.374431 1.371239 0.000000 21 C 3.578205 4.712408 5.019736 4.308777 3.026090 22 C 4.544807 5.719032 6.145089 5.539657 4.330019 23 C 6.512778 7.713445 8.316582 7.867126 6.716405 24 C 6.616809 7.708881 8.082947 7.466344 6.358014 25 C 7.927504 8.931879 9.187520 8.508160 7.476870 26 C 9.050506 10.092050 10.441323 9.831111 8.790302 27 C 10.280804 11.260458 11.520088 10.864667 9.879854 28 C 10.523726 11.402372 11.492566 10.742564 9.839776 29 C 9.581209 10.395136 10.371041 9.550223 8.690409 30 C 8.252052 9.122140 9.165095 8.363883 7.436175 31 C 11.886893 12.718297 12.747973 11.977428 11.126827 32 H 5.087979 5.352082 5.602121 5.501209 5.183109 33 H 4.368206 5.523071 6.420487 6.306969 5.294210 34 H 1.082586 2.133771 3.405950 3.892258 3.399618 35 H 3.404722 2.141188 1.089592 2.180578 3.381921 36 H 3.964008 4.877499 4.875933 3.929710 2.712879 37 H 7.376033 8.584352 9.265003 8.883986 7.746427 38 H 9.091131 10.200632 10.686686 10.165887 9.082495 39 H 11.159421 12.163755 12.483958 11.871112 10.874548 40 H 9.996760 10.713471 10.550259 9.664753 8.896510 41 H 7.590114 8.391145 8.320655 7.446566 6.559386 42 H 4.076691 5.031692 5.114838 4.194431 2.943060 43 H 4.483437 5.720158 6.182950 5.515588 4.197906 21 22 23 24 25 21 C 0.000000 22 C 1.382130 0.000000 23 C 3.805459 2.438473 0.000000 24 C 3.540129 2.236091 1.408943 0.000000 25 C 4.822246 3.621682 2.562593 1.475558 0.000000 26 C 6.043488 4.749353 3.027459 2.514775 1.405285 27 C 7.245475 6.010253 4.415571 3.787263 2.428143 28 C 7.443276 6.358472 5.234126 4.279367 2.803994 29 C 6.495971 5.572508 4.986496 3.768741 2.428372 30 C 5.126654 4.185463 3.809815 2.487791 1.406077 31 C 8.826332 7.775564 6.641377 5.712146 4.236794 32 H 6.657061 7.854031 9.890981 10.057627 11.405070 33 H 4.674200 5.282808 6.611230 7.221917 8.668250 34 H 3.901185 4.644150 6.317867 6.649879 8.024031 35 H 6.058716 7.146436 9.270575 9.005207 10.051343 36 H 1.084084 2.088209 4.471172 3.878071 4.939902 37 H 4.852229 3.501254 1.080829 2.240882 2.946123 38 H 6.226083 4.863646 2.719447 2.752453 2.170112 39 H 8.179090 6.897346 5.066500 4.661834 3.410629 40 H 6.976371 6.213282 5.931781 4.635967 3.411513 41 H 4.500002 3.799571 4.087439 2.679748 2.153210 42 H 2.703725 3.885041 6.094096 5.902237 7.098411 43 H 2.758016 3.451115 5.176614 5.349648 6.665208 26 27 28 29 30 26 C 0.000000 27 C 1.388871 0.000000 28 C 2.416962 1.405007 0.000000 29 C 2.797778 2.434242 1.405901 0.000000 30 C 2.423003 2.797091 2.416457 1.387790 0.000000 31 C 3.726392 2.457318 1.432800 2.458836 3.726310 32 H 12.537666 13.791826 14.021216 13.024093 11.692946 33 H 9.515927 10.869422 11.435708 10.748066 9.378787 34 H 9.032457 10.317363 10.699994 9.870526 8.521910 35 H 11.301992 12.336960 12.257544 11.118964 9.965620 36 H 6.271332 7.347283 7.339233 6.243449 4.940295 37 H 2.888755 4.225157 5.278873 5.317574 4.327454 38 H 1.083851 2.130930 3.390938 3.881496 3.413502 39 H 2.149204 1.083945 2.161475 3.416328 3.881028 40 H 3.881898 3.416077 2.161986 1.084130 2.149126 41 H 3.402148 3.880254 3.400747 2.146177 1.083202 42 H 8.304786 9.457499 9.570492 8.549032 7.259565 43 H 7.677087 8.929194 9.290400 8.479132 7.152205 31 32 33 34 35 31 C 0.000000 32 H 15.383952 0.000000 33 H 12.856111 4.172076 0.000000 34 H 12.089752 5.300642 3.922248 0.000000 35 H 13.471095 6.238971 7.399503 4.269508 0.000000 36 H 8.659979 6.851465 5.457146 4.524093 5.862692 37 H 6.613409 10.726373 7.218793 7.073895 10.205014 38 H 4.586318 12.531815 9.242135 8.944900 11.574645 39 H 2.679932 14.670334 11.580956 11.127956 13.302490 40 H 2.681379 13.371129 11.379805 10.385972 11.241173 41 H 4.602150 10.956249 8.960925 7.973683 9.106793 42 H 10.896365 4.603768 3.842391 4.549528 6.150356 43 H 10.667374 5.145408 2.774255 4.544728 7.264002 36 37 38 39 40 36 H 0.000000 37 H 5.549196 0.000000 38 H 6.626021 2.215047 0.000000 39 H 8.347300 4.664415 2.451781 0.000000 40 H 6.566554 6.342638 4.965583 4.311528 0.000000 41 H 4.134177 4.814764 4.308487 4.964197 2.477376 42 H 2.688894 7.067254 8.477838 10.388764 8.886849 43 H 3.310042 6.006376 7.640996 9.749654 9.011302 41 42 43 41 H 0.000000 42 H 6.525000 0.000000 43 H 6.646055 1.781527 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): 0.3099628 0.0578091 0.0546214 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7234967127 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41437.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. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3144. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 944 575. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3144. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3365 228. Error on total polarization charges = 0.01040 SCF Done: E(RB3LYP) = -1754.75204974 A.U. after 5 cycles NFock= 5 Conv=0.11D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001035 -0.000000185 -0.000000486 2 9 -0.000000600 0.000002333 0.000000235 3 9 0.000001048 -0.000000025 0.000000355 4 8 -0.000001016 0.000000083 -0.000000349 5 1 -0.000001142 0.000000588 -0.000000304 6 7 -0.000001260 -0.000000640 -0.000000507 7 7 -0.000000184 -0.000000547 -0.000000189 8 7 -0.000000505 -0.000000716 -0.000000346 9 7 0.000000248 -0.000000157 0.000000051 10 7 0.000001665 -0.000000579 0.000000548 11 6 -0.000000638 -0.000000470 -0.000000337 12 6 -0.000001261 -0.000000687 -0.000000610 13 6 -0.000000240 -0.000000737 -0.000000207 14 6 -0.000000238 -0.000000036 -0.000000113 15 6 -0.000000027 0.000000765 0.000000113 16 6 -0.000000464 0.000001196 0.000000059 17 6 -0.000000216 0.000001705 0.000000220 18 6 0.000000587 0.000001866 0.000000572 19 6 0.000001013 0.000000956 0.000000656 20 6 0.000000670 0.000000749 0.000000368 21 6 0.000000092 -0.000000064 -0.000000056 22 6 -0.000000197 -0.000000144 -0.000000062 23 6 -0.000000833 -0.000000230 -0.000000313 24 6 -0.000000107 -0.000000301 -0.000000039 25 6 0.000000271 -0.000000341 0.000000033 26 6 -0.000000071 -0.000000436 -0.000000114 27 6 0.000000274 -0.000000442 0.000000019 28 6 0.000000992 -0.000000438 0.000000303 29 6 0.000001344 -0.000000408 0.000000487 30 6 0.000000974 -0.000000289 0.000000346 31 6 0.000001412 -0.000000593 0.000000272 32 1 -0.000000483 -0.000000467 -0.000000295 33 1 -0.000001614 -0.000000665 -0.000000757 34 1 -0.000001008 0.000001211 -0.000000147 35 1 0.000000687 0.000002235 0.000000691 36 1 0.000000645 -0.000000095 0.000000220 37 1 -0.000001206 -0.000000328 -0.000000497 38 1 -0.000000628 -0.000000499 -0.000000331 39 1 0.000000012 -0.000000601 -0.000000116 40 1 0.000001910 -0.000000346 0.000000640 41 1 0.000001262 -0.000000208 0.000000417 42 1 0.000000318 -0.000000869 -0.000000050 43 1 -0.000000450 -0.000001143 -0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002333 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000025 Search for a local minimum. Step number 32 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 DE= -3.91D-11 DEPred=-4.87D-12 R= 8.03D+00 Trust test= 8.03D+00 RLast= 2.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00036 0.00286 0.00390 0.00665 0.00917 Eigenvalues --- 0.01189 0.01466 0.01503 0.01602 0.01734 Eigenvalues --- 0.01756 0.01778 0.01950 0.02001 0.02016 Eigenvalues --- 0.02019 0.02083 0.02087 0.02089 0.02127 Eigenvalues --- 0.02131 0.02151 0.02159 0.02166 0.02245 Eigenvalues --- 0.02285 0.02322 0.02409 0.02416 0.02433 Eigenvalues --- 0.02531 0.04102 0.04228 0.04752 0.05122 Eigenvalues --- 0.05473 0.06477 0.06710 0.07095 0.07499 Eigenvalues --- 0.07798 0.08262 0.09416 0.11770 0.12887 Eigenvalues --- 0.14664 0.15279 0.15807 0.15966 0.15986 Eigenvalues --- 0.16002 0.16004 0.16008 0.16065 0.16144 Eigenvalues --- 0.16243 0.17558 0.18878 0.19676 0.22042 Eigenvalues --- 0.22507 0.22909 0.23061 0.23391 0.23779 Eigenvalues --- 0.23955 0.24192 0.24223 0.24682 0.24978 Eigenvalues --- 0.25030 0.25122 0.25254 0.25710 0.25818 Eigenvalues --- 0.26602 0.28331 0.31214 0.33235 0.33740 Eigenvalues --- 0.34410 0.34682 0.34989 0.35040 0.35294 Eigenvalues --- 0.35386 0.35404 0.35495 0.35576 0.35691 Eigenvalues --- 0.35932 0.36005 0.36327 0.36715 0.38332 Eigenvalues --- 0.39320 0.39676 0.40555 0.41400 0.41906 Eigenvalues --- 0.42406 0.42477 0.44024 0.44786 0.44940 Eigenvalues --- 0.45607 0.45933 0.46128 0.46219 0.47803 Eigenvalues --- 0.48339 0.49338 0.50588 0.50639 0.51181 Eigenvalues --- 0.52408 0.52982 0.53407 0.54349 0.55497 Eigenvalues --- 0.58823 0.65111 1.25661 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-4.36992888D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.93509 0.06491 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000196 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 3.38083 0.00000 -0.00000 0.00000 0.00000 3.38083 R2 3.20016 0.00000 0.00000 0.00000 0.00000 3.20016 R3 2.56546 -0.00000 -0.00000 -0.00000 -0.00000 2.56546 R4 2.61879 -0.00000 -0.00000 -0.00000 -0.00000 2.61879 R5 1.83169 0.00000 -0.00000 0.00000 0.00000 1.83169 R6 2.68137 0.00000 -0.00000 0.00000 0.00000 2.68137 R7 2.57927 0.00000 0.00000 0.00000 0.00000 2.57927 R8 2.50310 -0.00000 -0.00000 -0.00000 -0.00000 2.50310 R9 2.57742 0.00000 0.00000 0.00000 0.00000 2.57742 R10 2.50224 -0.00000 0.00000 -0.00000 -0.00000 2.50224 R11 2.55464 -0.00000 -0.00000 -0.00000 -0.00000 2.55464 R12 2.73977 0.00000 -0.00000 0.00000 0.00000 2.73977 R13 2.54523 0.00000 0.00000 -0.00000 -0.00000 2.54523 R14 2.53654 0.00000 0.00000 0.00000 0.00000 2.53654 R15 2.19940 0.00000 0.00000 0.00000 0.00000 2.19940 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04035 -0.00000 -0.00000 -0.00000 -0.00000 2.04035 R18 2.94792 -0.00000 -0.00000 -0.00000 -0.00000 2.94792 R19 2.05422 0.00000 -0.00000 0.00000 0.00000 2.05422 R20 2.06376 0.00000 -0.00000 0.00000 0.00000 2.06376 R21 2.96821 0.00000 0.00000 0.00000 0.00000 2.96821 R22 2.80830 0.00000 0.00000 -0.00000 -0.00000 2.80830 R23 2.64853 0.00000 -0.00000 0.00000 0.00000 2.64853 R24 2.64328 -0.00000 -0.00000 -0.00000 -0.00000 2.64328 R25 2.62670 0.00000 -0.00000 0.00000 0.00000 2.62670 R26 2.04579 0.00000 -0.00000 0.00000 0.00000 2.04579 R27 2.64248 0.00000 0.00000 0.00000 0.00000 2.64248 R28 2.62412 -0.00000 -0.00000 -0.00000 -0.00000 2.62412 R29 2.05903 0.00000 -0.00000 0.00000 0.00000 2.05903 R30 2.59127 -0.00000 -0.00000 -0.00000 -0.00000 2.59127 R31 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R32 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R33 2.66252 0.00000 -0.00000 -0.00000 -0.00000 2.66252 R34 2.04247 0.00000 0.00000 0.00000 0.00000 2.04247 R35 2.78840 -0.00000 0.00000 -0.00000 -0.00000 2.78840 R36 2.65560 -0.00000 0.00000 -0.00000 -0.00000 2.65560 R37 2.65710 0.00000 0.00000 0.00000 0.00000 2.65710 R38 2.62459 -0.00000 -0.00000 -0.00000 -0.00000 2.62459 R39 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R40 2.65508 -0.00000 -0.00000 -0.00000 -0.00000 2.65508 R41 2.04836 -0.00000 -0.00000 0.00000 0.00000 2.04836 R42 2.65677 -0.00000 -0.00000 -0.00000 -0.00000 2.65677 R43 2.70760 -0.00000 -0.00000 -0.00000 -0.00000 2.70760 R44 2.62254 -0.00000 -0.00000 -0.00000 -0.00000 2.62254 R45 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R46 2.04695 0.00000 -0.00000 0.00000 0.00000 2.04695 A1 1.55060 0.00000 0.00000 -0.00000 -0.00000 1.55060 A2 1.90964 -0.00000 -0.00000 -0.00000 -0.00000 1.90964 A3 1.78924 0.00000 0.00000 0.00000 0.00000 1.78924 A4 1.78548 -0.00000 -0.00000 -0.00000 -0.00000 1.78548 A5 1.91153 0.00000 0.00000 0.00000 0.00000 1.91153 A6 2.11332 -0.00000 -0.00000 0.00000 0.00000 2.11332 A7 2.25804 -0.00000 -0.00000 -0.00000 -0.00000 2.25804 A8 1.96368 0.00000 0.00000 0.00000 0.00000 1.96368 A9 2.01092 -0.00000 -0.00000 -0.00000 -0.00000 2.01092 A10 2.15051 0.00000 0.00000 -0.00000 -0.00000 2.15051 A11 2.12173 0.00000 -0.00000 0.00000 0.00000 2.12173 A12 1.92759 0.00000 -0.00000 -0.00000 -0.00000 1.92759 A13 2.21429 0.00000 -0.00000 0.00000 0.00000 2.21429 A14 2.14130 -0.00000 0.00000 -0.00000 -0.00000 2.14130 A15 1.96611 -0.00000 0.00000 -0.00000 -0.00000 1.96611 A16 1.87672 0.00000 0.00000 -0.00000 0.00000 1.87672 A17 1.90432 0.00000 -0.00000 0.00000 0.00000 1.90432 A18 1.91815 -0.00000 0.00000 -0.00000 -0.00000 1.91815 A19 1.88413 0.00000 -0.00000 0.00000 0.00000 1.88413 A20 1.91423 -0.00000 0.00000 -0.00000 -0.00000 1.91423 A21 1.83068 0.00000 -0.00000 0.00000 0.00000 1.83068 A22 1.95402 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.05841 D59 -3.14067 0.00000 -0.00000 0.00000 0.00000 -3.14067 D60 -0.04562 0.00000 -0.00000 -0.00000 -0.00000 -0.04562 D61 0.05060 0.00000 0.00000 0.00000 0.00000 0.05060 D62 -3.13753 0.00000 0.00000 -0.00000 -0.00000 -3.13753 D63 -3.11543 -0.00000 0.00000 -0.00000 -0.00000 -3.11543 D64 0.07339 0.00000 0.00000 0.00000 0.00000 0.07339 D65 0.07336 -0.00000 0.00000 0.00000 0.00000 0.07336 D66 -3.02100 0.00000 0.00000 0.00000 0.00000 -3.02100 D67 -0.03432 -0.00000 -0.00000 -0.00000 -0.00000 -0.03432 D68 3.05777 -0.00000 0.00000 -0.00000 -0.00000 3.05777 D69 3.07051 -0.00000 0.00000 -0.00000 -0.00000 3.07051 D70 -0.03126 0.00000 -0.00000 -0.00000 -0.00000 -0.03126 D71 0.06485 0.00000 0.00000 0.00000 0.00000 0.06485 D72 -3.12958 0.00000 0.00000 0.00000 0.00000 -3.12958 D73 -3.07519 -0.00000 0.00000 0.00000 0.00000 -3.07519 D74 0.01356 0.00000 0.00000 0.00000 0.00000 0.01356 D75 0.00379 0.00000 -0.00000 0.00000 0.00000 0.00379 D76 3.13673 -0.00000 -0.00000 -0.00000 -0.00000 3.13673 D77 -3.13170 0.00000 -0.00000 0.00000 -0.00000 -3.13170 D78 0.00125 -0.00000 -0.00000 -0.00000 -0.00000 0.00125 D79 -3.09291 -0.00000 -0.00000 -0.00000 -0.00000 -3.09291 D80 0.04883 -0.00000 -0.00000 -0.00000 -0.00000 0.04883 D81 0.05781 -0.00000 -0.00000 0.00000 -0.00000 0.05781 D82 -3.08363 -0.00000 -0.00000 0.00000 -0.00000 -3.08363 D83 -3.13943 0.00000 -0.00000 0.00000 0.00000 -3.13943 D84 0.00631 -0.00000 -0.00000 0.00000 -0.00000 0.00631 D85 0.00202 0.00000 -0.00000 0.00000 0.00000 0.00202 D86 -3.13543 -0.00000 -0.00000 -0.00000 -0.00000 -3.13543 D87 3.13957 -0.00000 0.00000 -0.00000 -0.00000 3.13957 D88 -0.00088 -0.00000 -0.00000 -0.00000 -0.00000 -0.00088 D89 -0.00187 0.00000 0.00000 0.00000 0.00000 -0.00187 D90 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D91 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D92 -3.14090 -0.00000 -0.00000 -0.00000 -0.00000 -3.14090 D93 3.13688 0.00000 0.00000 0.00000 0.00000 3.13688 D94 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D95 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D96 3.14108 0.00000 -0.00000 0.00000 0.00000 3.14108 D97 3.13938 0.00000 0.00000 0.00000 0.00000 3.13938 D98 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D99 0.00100 0.00000 -0.00000 0.00000 0.00000 0.00100 D100 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D101 -3.14094 0.00000 -0.00000 0.00000 0.00000 -3.14094 D102 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D103 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 D104 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.14073 -0.00000 -0.00000 -0.00000 -0.00000 -3.14073 D106 -0.00029 0.00000 -0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.460342D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176765 5.334063 7.729684 2 9 0 -0.350326 7.448740 1.367400 3 9 0 2.902201 10.173493 4.808709 4 8 0 2.670800 5.922635 5.014255 5 1 0 1.722575 5.726685 4.969651 6 7 0 5.256490 6.050202 1.667472 7 7 0 4.960320 8.130485 2.528250 8 7 0 4.756830 7.180558 3.485584 9 7 0 1.853546 7.720812 8.754272 10 7 0 -0.051108 9.151797 15.999383 11 6 0 5.255933 7.399878 1.464229 12 6 0 4.935180 5.952727 2.948790 13 6 0 4.377069 7.547818 4.835730 14 6 0 2.858307 7.325562 5.114088 15 6 0 1.977287 8.111059 4.077783 16 6 0 1.169443 7.414330 3.168786 17 6 0 0.428485 8.136865 2.240884 18 6 0 0.421587 9.535031 2.219786 19 6 0 1.247554 10.223365 3.098562 20 6 0 2.010474 9.506284 3.984024 21 6 0 2.502489 7.840449 6.461954 22 6 0 2.169852 7.117815 7.592191 23 6 0 1.760440 5.492678 9.363480 24 6 0 1.630363 6.842807 9.744730 25 6 0 1.271623 7.317412 11.095037 26 6 0 1.088944 6.424426 12.164631 27 6 0 0.748882 6.891408 13.427662 28 6 0 0.585921 8.270470 13.641383 29 6 0 0.768102 9.172729 12.578700 30 6 0 1.107646 8.695569 11.320530 31 6 0 0.234522 8.756572 14.942590 32 1 0 5.485323 7.855475 0.510574 33 1 0 4.821747 5.044116 3.520913 34 1 0 1.137638 6.332810 3.132772 35 1 0 -0.268067 10.037117 1.541922 36 1 0 2.501823 8.917386 6.586232 37 1 0 1.622103 4.614069 9.977565 38 1 0 1.213783 5.357019 12.023960 39 1 0 0.610461 6.195830 14.247387 40 1 0 0.642690 10.236762 12.744357 41 1 0 1.248570 9.386037 10.497900 42 1 0 4.628839 8.596376 4.972880 43 1 0 4.941895 6.938279 5.544326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164964 0.000000 3 F 5.698985 5.463132 0.000000 4 O 2.822063 4.975515 4.262111 0.000000 5 H 2.824575 4.498734 4.603424 0.969286 0.000000 6 N 6.837249 5.786392 5.693116 4.231196 4.847432 7 N 6.528635 5.478622 3.689204 4.036920 4.713987 8 N 5.298931 5.535492 3.761378 2.875887 3.677350 9 N 2.617407 7.713427 4.762645 4.229547 4.279842 10 N 9.376910 14.733801 11.618825 11.768998 11.684705 11 C 7.280439 5.607307 4.941512 4.633341 5.250921 12 C 5.554147 5.716241 5.040552 3.065040 3.802079 13 C 4.256409 5.864076 3.011667 2.363143 3.221924 14 C 3.357367 4.934387 2.864593 1.418919 1.966508 15 C 4.592154 3.633542 2.375574 2.479343 2.558426 16 C 5.113121 2.357090 3.647572 2.808022 2.529272 17 C 6.406178 1.357585 4.106196 4.197902 3.863911 18 C 7.147571 2.382231 3.641923 5.090916 4.874200 19 C 6.798236 3.639875 2.380115 4.918515 4.893542 20 C 5.609372 4.080880 1.385803 3.786812 3.916594 21 C 2.827580 5.852048 2.887227 2.408770 2.702449 22 C 1.789057 6.723752 4.197770 2.885335 3.002168 23 C 1.693451 8.498165 6.630202 4.464233 4.400219 24 C 2.575903 8.629597 6.088953 4.930175 4.904652 25 C 4.009807 9.862803 7.094639 6.393669 6.344613 26 C 4.694784 10.940791 8.452987 7.340431 7.256450 27 C 6.077099 12.123070 9.470756 8.684337 8.593172 28 C 6.789805 12.337036 9.327528 9.180761 9.108334 29 C 6.342921 11.398082 8.119646 8.450100 8.407369 30 C 5.033579 10.136325 6.914369 7.064115 7.037476 31 C 8.216562 13.650577 10.574484 10.608415 10.528724 32 H 8.331845 5.912223 5.524463 5.651598 6.210748 33 H 4.979332 6.096735 5.626151 2.761963 3.488497 34 H 4.817560 2.564347 4.546789 2.461465 2.020807 35 H 8.147657 2.595558 4.554239 6.133759 5.855920 36 H 3.775361 6.126001 2.213073 3.386473 3.660756 37 H 2.424667 9.276895 7.698241 5.238946 5.131005 38 H 4.400985 10.971965 8.837931 7.181837 7.082288 39 H 6.758432 12.976400 10.495833 9.464162 9.355922 40 H 7.178913 11.755608 8.251297 9.081817 9.052790 41 H 4.994303 9.469721 5.976745 6.639899 6.646583 42 H 4.924969 6.253690 2.344255 3.314290 4.084299 43 H 3.872369 6.761278 3.894623 2.543694 3.487439 6 7 8 9 10 6 N 0.000000 7 N 2.270734 0.000000 8 N 2.198385 1.363913 0.000000 9 N 8.037020 6.970166 6.039868 0.000000 10 N 15.594684 14.409334 13.549805 7.626733 0.000000 11 C 1.364893 1.324128 2.093581 8.051333 15.572560 12 C 1.324582 2.218133 1.351860 6.806336 14.332310 13 C 3.613045 2.450336 1.449825 4.664018 12.116462 14 C 4.388278 3.428253 2.505482 3.796934 11.414442 15 C 4.561787 3.361534 2.990383 4.694375 12.137630 16 C 4.562756 3.910743 3.608928 5.635565 13.005106 17 C 5.290803 4.540941 4.604169 6.680429 13.804217 18 C 5.985430 4.761092 5.093145 6.931191 13.793028 19 C 5.961114 4.300004 4.660845 6.214263 13.010226 20 C 5.277076 3.565626 3.633168 5.095861 12.196091 21 C 5.811761 4.647481 3.791607 2.385406 9.960073 22 C 6.765311 5.869898 4.853927 1.346880 8.930320 23 C 8.471230 7.994850 6.810062 2.311792 7.791410 24 C 8.889270 8.051355 7.004697 1.342278 6.876006 25 C 10.313291 9.362553 8.370733 2.445515 5.400666 26 C 11.300390 10.524163 9.452564 3.727704 4.841859 27 C 12.622529 11.750264 10.723440 4.873271 3.516119 28 C 13.042942 11.943897 11.032889 5.078666 2.596673 29 C 12.204536 10.939492 10.127361 4.232316 3.517474 30 C 10.834778 9.615956 8.774861 2.844679 4.841748 31 C 14.448991 13.298157 12.417651 6.479916 1.163873 32 H 2.156337 2.102921 3.136384 9.009245 16.499568 33 H 2.153243 3.245035 2.137720 6.585056 14.011780 34 H 4.380857 4.267315 3.733859 5.834409 13.225335 35 H 6.814101 5.651912 6.098142 7.866670 14.486167 36 H 6.324803 4.809432 4.208996 2.559776 9.756015 37 H 9.183076 8.888260 7.652398 3.346918 7.723529 38 H 11.139158 10.578146 9.422438 4.085055 5.639528 39 H 13.411229 12.649203 11.574907 5.834821 3.499272 40 H 12.708730 11.289250 10.582599 4.870006 3.500529 41 H 10.255129 8.880812 8.145219 2.485802 5.657769 42 H 4.219321 2.510608 2.057419 4.771560 11.991420 43 H 3.989693 3.243209 2.081193 4.522611 11.795676 11 12 13 14 15 11 C 0.000000 12 C 2.097868 0.000000 13 C 3.487307 2.533050 0.000000 14 C 4.367563 3.299483 1.559974 0.000000 15 C 4.252759 3.831729 2.578890 1.570710 0.000000 16 C 4.427767 4.045424 3.617373 2.577663 1.401543 17 C 4.944754 5.057854 4.761462 3.849358 2.402843 18 C 5.338599 5.808345 5.141791 4.381364 2.810704 19 C 5.168194 5.644410 4.468800 3.879966 2.439923 20 C 4.617284 4.717348 3.187752 2.598348 1.398765 21 C 5.723007 4.671595 2.498857 1.486088 2.456285 22 C 6.866977 5.528620 3.557357 2.580334 3.657141 23 C 8.846132 7.172090 5.618796 4.756270 5.902672 24 C 9.056588 7.609130 5.669191 4.814950 5.817483 25 C 10.422763 9.035782 6.991123 6.187841 7.097160 26 C 11.524491 9.997387 8.110891 7.324810 8.308489 27 C 12.794366 11.323117 9.349648 8.587996 9.508773 28 C 13.070961 11.773679 9.614289 8.875322 9.665596 29 C 12.116728 10.975796 8.695893 7.968777 8.651870 30 C 10.771898 9.605167 7.352489 6.592545 7.318150 31 C 14.447194 13.183663 10.989559 10.272852 11.022611 32 H 1.081502 3.141338 4.475473 5.326760 5.009653 33 H 3.157227 1.079707 2.862691 3.405627 4.219857 34 H 4.569794 3.820947 3.856192 2.805686 2.181794 35 H 6.121735 6.762787 6.214746 5.466911 3.896396 36 H 6.010230 5.285964 2.908010 2.197315 2.686562 37 H 9.666558 7.884933 6.529562 5.703841 6.867497 38 H 11.490004 9.826616 8.153321 7.370614 8.444490 39 H 13.654277 12.100438 10.227145 9.473450 10.438255 40 H 12.512842 11.520918 9.149994 8.461977 9.022709 41 H 10.080228 9.075669 6.725082 5.985168 6.585932 42 H 3.759719 3.343600 1.087047 2.183962 2.840327 43 H 4.118117 2.776358 1.092096 2.162505 3.509281 16 17 18 19 20 16 C 0.000000 17 C 1.389992 0.000000 18 C 2.440751 1.398342 0.000000 19 C 2.810999 2.399994 1.388623 0.000000 20 C 2.397544 2.723331 2.374431 1.371239 0.000000 21 C 3.578204 4.712408 5.019736 4.308776 3.026090 22 C 4.544806 5.719031 6.145088 5.539656 4.330018 23 C 6.512777 7.713443 8.316581 7.867125 6.716405 24 C 6.616807 7.708879 8.082945 7.466343 6.358013 25 C 7.927502 8.931876 9.187517 8.508158 7.476869 26 C 9.050504 10.092047 10.441320 9.831109 8.790301 27 C 10.280801 11.260455 11.520085 10.864665 9.879853 28 C 10.523724 11.402369 11.492563 10.742562 9.839775 29 C 9.581207 10.395133 10.371038 9.550221 8.690408 30 C 8.252050 9.122138 9.165093 8.363881 7.436174 31 C 11.886890 12.718294 12.747970 11.977425 11.126825 32 H 5.087979 5.352081 5.602119 5.501207 5.183107 33 H 4.368207 5.523072 6.420488 6.306969 5.294211 34 H 1.082586 2.133771 3.405950 3.892258 3.399618 35 H 3.404722 2.141188 1.089592 2.180578 3.381921 36 H 3.964008 4.877499 4.875933 3.929709 2.712879 37 H 7.376031 8.584350 9.265001 8.883984 7.746427 38 H 9.091128 10.200629 10.686683 10.165885 9.082494 39 H 11.159418 12.163752 12.483955 11.871109 10.874546 40 H 9.996758 10.713469 10.550257 9.664751 8.896509 41 H 7.590112 8.391143 8.320653 7.446565 6.559386 42 H 4.076691 5.031693 5.114838 4.194431 2.943060 43 H 4.483437 5.720158 6.182950 5.515587 4.197906 21 22 23 24 25 21 C 0.000000 22 C 1.382131 0.000000 23 C 3.805459 2.438473 0.000000 24 C 3.540129 2.236091 1.408943 0.000000 25 C 4.822246 3.621682 2.562593 1.475558 0.000000 26 C 6.043489 4.749353 3.027459 2.514775 1.405285 27 C 7.245476 6.010253 4.415571 3.787263 2.428143 28 C 7.443276 6.358472 5.234126 4.279367 2.803994 29 C 6.495972 5.572508 4.986496 3.768741 2.428372 30 C 5.126654 4.185463 3.809815 2.487791 1.406077 31 C 8.826332 7.775563 6.641377 5.712146 4.236794 32 H 6.657060 7.854031 9.890982 10.057627 11.405071 33 H 4.674201 5.282810 6.611233 7.221920 8.668253 34 H 3.901185 4.644149 6.317866 6.649877 8.024029 35 H 6.058716 7.146435 9.270573 9.005205 10.051340 36 H 1.084084 2.088209 4.471172 3.878071 4.939902 37 H 4.852229 3.501254 1.080829 2.240882 2.946123 38 H 6.226083 4.863646 2.719447 2.752453 2.170112 39 H 8.179090 6.897346 5.066500 4.661834 3.410629 40 H 6.976372 6.213282 5.931781 4.635967 3.411513 41 H 4.500002 3.799570 4.087439 2.679748 2.153210 42 H 2.703725 3.885041 6.094097 5.902238 7.098412 43 H 2.758016 3.451117 5.176616 5.349650 6.665211 26 27 28 29 30 26 C 0.000000 27 C 1.388871 0.000000 28 C 2.416962 1.405007 0.000000 29 C 2.797778 2.434242 1.405901 0.000000 30 C 2.423003 2.797091 2.416457 1.387790 0.000000 31 C 3.726392 2.457317 1.432800 2.458836 3.726310 32 H 12.537667 13.791827 14.021217 13.024093 11.692946 33 H 9.515930 10.869425 11.435711 10.748068 9.378789 34 H 9.032454 10.317360 10.699991 9.870524 8.521908 35 H 11.301989 12.336956 12.257540 11.118960 9.965617 36 H 6.271332 7.347283 7.339233 6.243449 4.940295 37 H 2.888755 4.225158 5.278873 5.317575 4.327454 38 H 1.083851 2.130930 3.390938 3.881496 3.413502 39 H 2.149204 1.083945 2.161475 3.416328 3.881028 40 H 3.881898 3.416077 2.161986 1.084130 2.149126 41 H 3.402148 3.880254 3.400747 2.146177 1.083202 42 H 8.304787 9.457501 9.570493 8.549033 7.259566 43 H 7.677090 8.929197 9.290402 8.479135 7.152207 31 32 33 34 35 31 C 0.000000 32 H 15.383952 0.000000 33 H 12.856114 4.172076 0.000000 34 H 12.089749 5.300641 3.922250 0.000000 35 H 13.471091 6.238969 7.399504 4.269508 0.000000 36 H 8.659979 6.851464 5.457146 4.524093 5.862691 37 H 6.613409 10.726374 7.218796 7.073893 10.205011 38 H 4.586318 12.531816 9.242138 8.944898 11.574641 39 H 2.679932 14.670336 11.580959 11.127953 13.302486 40 H 2.681379 13.371129 11.379807 10.385970 11.241169 41 H 4.602150 10.956249 8.960927 7.973682 9.106790 42 H 10.896366 4.603768 3.842391 4.549528 6.150357 43 H 10.667376 5.145408 2.774254 4.544728 7.264002 36 37 38 39 40 36 H 0.000000 37 H 5.549197 0.000000 38 H 6.626021 2.215047 0.000000 39 H 8.347300 4.664415 2.451781 0.000000 40 H 6.566554 6.342639 4.965583 4.311527 0.000000 41 H 4.134177 4.814764 4.308487 4.964197 2.477376 42 H 2.688893 7.067255 8.477840 10.388766 8.886850 43 H 3.310043 6.006378 7.640999 9.749658 9.011304 41 42 43 41 H 0.000000 42 H 6.525000 0.000000 43 H 6.646056 1.781527 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): 0.3099628 0.0578091 0.0546214 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7235397551 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41437.chk" B after Tr= 0.000001 -0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1480. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1706 176. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1480. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2501 1745. Error on total polarization charges = 0.01040 SCF Done: E(RB3LYP) = -1754.75204974 A.U. after 1 cycles NFock= 1 Conv=0.81D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001057 -0.000000155 -0.000000467 2 9 -0.000000572 0.000002324 0.000000217 3 9 0.000001102 0.000000042 0.000000470 4 8 -0.000001020 0.000000116 -0.000000356 5 1 -0.000001125 0.000000589 -0.000000323 6 7 -0.000001332 -0.000000578 -0.000000609 7 7 -0.000000051 -0.000000585 -0.000000172 8 7 -0.000000609 -0.000000658 -0.000000331 9 7 0.000000221 -0.000000129 0.000000037 10 7 0.000001705 -0.000000595 0.000000533 11 6 -0.000000581 -0.000000555 -0.000000307 12 6 -0.000001202 -0.000000643 -0.000000613 13 6 -0.000000268 -0.000000710 -0.000000218 14 6 -0.000000298 -0.000000021 -0.000000168 15 6 -0.000000084 0.000000633 0.000000073 16 6 -0.000000439 0.000001240 0.000000071 17 6 -0.000000137 0.000001818 0.000000319 18 6 0.000000581 0.000001827 0.000000588 19 6 0.000000913 0.000000934 0.000000553 20 6 0.000000615 0.000000673 0.000000302 21 6 0.000000076 -0.000000085 0.000000001 22 6 -0.000000168 -0.000000153 -0.000000106 23 6 -0.000000807 -0.000000308 -0.000000324 24 6 -0.000000100 -0.000000269 -0.000000046 25 6 0.000000260 -0.000000333 0.000000048 26 6 -0.000000067 -0.000000463 -0.000000085 27 6 0.000000311 -0.000000504 0.000000022 28 6 0.000001000 -0.000000470 0.000000305 29 6 0.000001331 -0.000000363 0.000000444 30 6 0.000000963 -0.000000275 0.000000300 31 6 0.000001362 -0.000000546 0.000000368 32 1 -0.000000477 -0.000000479 -0.000000263 33 1 -0.000001635 -0.000000714 -0.000000727 34 1 -0.000000997 0.000001239 -0.000000135 35 1 0.000000739 0.000002219 0.000000701 36 1 0.000000633 -0.000000087 0.000000221 37 1 -0.000001198 -0.000000329 -0.000000488 38 1 -0.000000613 -0.000000485 -0.000000330 39 1 0.000000033 -0.000000596 -0.000000114 40 1 0.000001895 -0.000000333 0.000000640 41 1 0.000001240 -0.000000213 0.000000417 42 1 0.000000318 -0.000000880 -0.000000056 43 1 -0.000000462 -0.000001143 -0.000000390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002324 RMS 0.000000727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000059 Search for a local minimum. Step number 33 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 33 Trust test= 0.00D+00 RLast= 5.43D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00057 0.00199 0.00393 0.00647 0.00941 Eigenvalues --- 0.01190 0.01464 0.01516 0.01607 0.01733 Eigenvalues --- 0.01758 0.01819 0.01948 0.01999 0.02018 Eigenvalues --- 0.02020 0.02082 0.02087 0.02093 0.02130 Eigenvalues --- 0.02132 0.02155 0.02160 0.02167 0.02250 Eigenvalues --- 0.02297 0.02322 0.02409 0.02414 0.02432 Eigenvalues --- 0.02533 0.04100 0.04260 0.04741 0.05106 Eigenvalues --- 0.05469 0.06472 0.06706 0.07091 0.07421 Eigenvalues --- 0.07774 0.08262 0.09413 0.11650 0.12915 Eigenvalues --- 0.14490 0.15279 0.15807 0.15966 0.15985 Eigenvalues --- 0.16001 0.16004 0.16008 0.16065 0.16140 Eigenvalues --- 0.16236 0.17483 0.18957 0.19589 0.22042 Eigenvalues --- 0.22522 0.22900 0.23061 0.23356 0.23782 Eigenvalues --- 0.23946 0.24206 0.24214 0.24666 0.24975 Eigenvalues --- 0.25047 0.25109 0.25266 0.25721 0.25814 Eigenvalues --- 0.26604 0.28337 0.31218 0.33235 0.33881 Eigenvalues --- 0.34400 0.34654 0.34934 0.35038 0.35289 Eigenvalues --- 0.35386 0.35405 0.35487 0.35573 0.35687 Eigenvalues --- 0.35933 0.36012 0.36299 0.36609 0.38365 Eigenvalues --- 0.39339 0.39678 0.40509 0.41380 0.41909 Eigenvalues --- 0.42311 0.42474 0.44054 0.44795 0.44937 Eigenvalues --- 0.45596 0.45924 0.46122 0.46229 0.47869 Eigenvalues --- 0.48341 0.49335 0.50579 0.50641 0.51136 Eigenvalues --- 0.52215 0.52973 0.53408 0.54356 0.55506 Eigenvalues --- 0.58840 0.65262 1.25629 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-9.45753785D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.03915 0.96085 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000162 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 3.38083 0.00000 -0.00000 0.00000 0.00000 3.38083 R2 3.20016 0.00000 -0.00000 0.00000 0.00000 3.20016 R3 2.56546 -0.00000 0.00000 -0.00000 -0.00000 2.56546 R4 2.61879 0.00000 0.00000 -0.00000 -0.00000 2.61879 R5 1.83169 -0.00000 -0.00000 0.00000 -0.00000 1.83169 R6 2.68137 -0.00000 -0.00000 0.00000 0.00000 2.68137 R7 2.57927 -0.00000 -0.00000 0.00000 0.00000 2.57927 R8 2.50310 -0.00000 0.00000 -0.00000 -0.00000 2.50310 R9 2.57742 0.00000 -0.00000 0.00000 0.00000 2.57742 R10 2.50224 0.00000 0.00000 -0.00000 0.00000 2.50224 R11 2.55464 0.00000 0.00000 -0.00000 -0.00000 2.55464 R12 2.73977 0.00000 -0.00000 0.00000 0.00000 2.73977 R13 2.54523 0.00000 0.00000 -0.00000 0.00000 2.54523 R14 2.53654 0.00000 -0.00000 0.00000 0.00000 2.53654 R15 2.19940 0.00000 -0.00000 0.00000 0.00000 2.19940 R16 2.04374 -0.00000 -0.00000 0.00000 0.00000 2.04374 R17 2.04035 0.00000 0.00000 -0.00000 -0.00000 2.04035 R18 2.94792 -0.00000 0.00000 -0.00000 -0.00000 2.94792 R19 2.05422 -0.00000 -0.00000 0.00000 0.00000 2.05422 R20 2.06376 0.00000 -0.00000 0.00000 -0.00000 2.06376 R21 2.96821 -0.00000 -0.00000 0.00000 0.00000 2.96821 R22 2.80830 0.00000 0.00000 -0.00000 0.00000 2.80830 R23 2.64853 -0.00000 -0.00000 0.00000 -0.00000 2.64853 R24 2.64328 -0.00000 0.00000 -0.00000 -0.00000 2.64328 R25 2.62670 -0.00000 -0.00000 0.00000 0.00000 2.62670 R26 2.04579 -0.00000 -0.00000 0.00000 -0.00000 2.04579 R27 2.64248 -0.00000 -0.00000 0.00000 0.00000 2.64248 R28 2.62412 -0.00000 0.00000 -0.00000 -0.00000 2.62412 R29 2.05903 -0.00000 -0.00000 0.00000 -0.00000 2.05903 R30 2.59127 -0.00000 0.00000 -0.00000 -0.00000 2.59127 R31 2.61185 0.00000 -0.00000 0.00000 0.00000 2.61185 R32 2.04862 0.00000 -0.00000 0.00000 0.00000 2.04862 R33 2.66252 0.00000 0.00000 -0.00000 -0.00000 2.66252 R34 2.04247 0.00000 -0.00000 0.00000 0.00000 2.04247 R35 2.78840 0.00000 0.00000 0.00000 0.00000 2.78840 R36 2.65560 0.00000 0.00000 -0.00000 0.00000 2.65560 R37 2.65710 0.00000 -0.00000 0.00000 0.00000 2.65710 R38 2.62459 -0.00000 0.00000 -0.00000 -0.00000 2.62459 R39 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R40 2.65508 -0.00000 0.00000 -0.00000 -0.00000 2.65508 R41 2.04836 -0.00000 -0.00000 -0.00000 -0.00000 2.04836 R42 2.65677 0.00000 0.00000 -0.00000 -0.00000 2.65677 R43 2.70760 -0.00000 0.00000 -0.00000 -0.00000 2.70760 R44 2.62254 0.00000 0.00000 -0.00000 -0.00000 2.62254 R45 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R46 2.04695 0.00000 -0.00000 0.00000 0.00000 2.04695 A1 1.55060 0.00000 0.00000 -0.00000 0.00000 1.55060 A2 1.90964 -0.00000 0.00000 -0.00000 -0.00000 1.90964 A3 1.78924 -0.00000 -0.00000 0.00000 0.00000 1.78924 A4 1.78548 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D95 -0.00086 0.00000 -0.00000 0.00000 0.00000 -0.00086 D96 3.14108 0.00000 -0.00000 0.00000 0.00000 3.14108 D97 3.13938 -0.00000 -0.00000 0.00000 -0.00000 3.13938 D98 -0.00186 0.00000 -0.00000 0.00000 0.00000 -0.00186 D99 0.00100 -0.00000 -0.00000 0.00000 -0.00000 0.00100 D100 -3.14107 0.00000 -0.00000 0.00000 0.00000 -3.14107 D101 -3.14094 -0.00000 -0.00000 -0.00000 -0.00000 -3.14094 D102 0.00017 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 D103 0.00038 0.00000 0.00000 -0.00000 0.00000 0.00038 D104 3.14082 0.00000 -0.00000 0.00000 0.00000 3.14082 D105 -3.14073 -0.00000 0.00000 -0.00000 -0.00000 -3.14073 D106 -0.00029 0.00000 -0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.025395D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176764 5.334063 7.729684 2 9 0 -0.350324 7.448740 1.367397 3 9 0 2.902200 10.173493 4.808709 4 8 0 2.670799 5.922635 5.014255 5 1 0 1.722574 5.726686 4.969650 6 7 0 5.256490 6.050201 1.667473 7 7 0 4.960321 8.130484 2.528251 8 7 0 4.756830 7.180558 3.485585 9 7 0 1.853545 7.720812 8.754272 10 7 0 -0.051105 9.151796 15.999384 11 6 0 5.255934 7.399877 1.464230 12 6 0 4.935179 5.952727 2.948791 13 6 0 4.377068 7.547818 4.835730 14 6 0 2.858306 7.325562 5.114088 15 6 0 1.977287 8.111059 4.077782 16 6 0 1.169443 7.414330 3.168784 17 6 0 0.428486 8.136866 2.240882 18 6 0 0.421588 9.535032 2.219784 19 6 0 1.247555 10.223366 3.098560 20 6 0 2.010474 9.506284 3.984023 21 6 0 2.502487 7.840450 6.461953 22 6 0 2.169851 7.117815 7.592191 23 6 0 1.760439 5.492678 9.363480 24 6 0 1.630362 6.842807 9.744730 25 6 0 1.271622 7.317412 11.095037 26 6 0 1.088946 6.424426 12.164631 27 6 0 0.748884 6.891407 13.427663 28 6 0 0.585922 8.270470 13.641383 29 6 0 0.768101 9.172729 12.578700 30 6 0 1.107645 8.695569 11.320530 31 6 0 0.234524 8.756571 14.942591 32 1 0 5.485326 7.855474 0.510575 33 1 0 4.821745 5.044116 3.520915 34 1 0 1.137638 6.332811 3.132771 35 1 0 -0.268065 10.037117 1.541920 36 1 0 2.501821 8.917387 6.586232 37 1 0 1.622103 4.614069 9.977565 38 1 0 1.213786 5.357019 12.023961 39 1 0 0.610465 6.195830 14.247388 40 1 0 0.642689 10.236762 12.744357 41 1 0 1.248567 9.386037 10.497900 42 1 0 4.628838 8.596376 4.972881 43 1 0 4.941893 6.938280 5.544327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164965 0.000000 3 F 5.698986 5.463132 0.000000 4 O 2.822063 4.975515 4.262111 0.000000 5 H 2.824575 4.498734 4.603424 0.969286 0.000000 6 N 6.837248 5.786391 5.693117 4.231196 4.847432 7 N 6.528634 5.478623 3.689205 4.036920 4.713988 8 N 5.298930 5.535491 3.761379 2.875887 3.677350 9 N 2.617407 7.713429 4.762645 4.229547 4.279842 10 N 9.376910 14.733804 11.618825 11.768998 11.684706 11 C 7.280439 5.607308 4.941513 4.633341 5.250921 12 C 5.554146 5.716240 5.040552 3.065039 3.802078 13 C 4.256409 5.864076 3.011667 2.363143 3.221924 14 C 3.357367 4.934387 2.864593 1.418919 1.966508 15 C 4.592155 3.633542 2.375574 2.479343 2.558426 16 C 5.113122 2.357090 3.647572 2.808022 2.529272 17 C 6.406179 1.357585 4.106196 4.197902 3.863911 18 C 7.147571 2.382231 3.641923 5.090916 4.874200 19 C 6.798236 3.639875 2.380115 4.918515 4.893542 20 C 5.609372 4.080880 1.385803 3.786812 3.916594 21 C 2.827581 5.852049 2.887227 2.408770 2.702449 22 C 1.789057 6.723753 4.197770 2.885335 3.002168 23 C 1.693451 8.498167 6.630202 4.464233 4.400219 24 C 2.575903 8.629599 6.088953 4.930175 4.904653 25 C 4.009807 9.862806 7.094639 6.393669 6.344614 26 C 4.694784 10.940794 8.452987 7.340431 7.256450 27 C 6.077099 12.123073 9.470756 8.684337 8.593173 28 C 6.789805 12.337039 9.327528 9.180762 9.108335 29 C 6.342921 11.398084 8.119647 8.450100 8.407370 30 C 5.033579 10.136327 6.914369 7.064115 7.037477 31 C 8.216562 13.650581 10.574484 10.608416 10.528724 32 H 8.331844 5.912224 5.524465 5.651598 6.210748 33 H 4.979331 6.096733 5.626151 2.761962 3.488495 34 H 4.817560 2.564347 4.546788 2.461464 2.020808 35 H 8.147658 2.595558 4.554239 6.133759 5.855920 36 H 3.775361 6.126001 2.213073 3.386473 3.660756 37 H 2.424667 9.276897 7.698241 5.238946 5.131006 38 H 4.400985 10.971969 8.837931 7.181837 7.082289 39 H 6.758432 12.976404 10.495833 9.464162 9.355923 40 H 7.178913 11.755610 8.251297 9.081817 9.052790 41 H 4.994303 9.469723 5.976745 6.639899 6.646583 42 H 4.924969 6.253690 2.344255 3.314290 4.084299 43 H 3.872368 6.761278 3.894623 2.543694 3.487439 6 7 8 9 10 6 N 0.000000 7 N 2.270734 0.000000 8 N 2.198385 1.363913 0.000000 9 N 8.037020 6.970167 6.039867 0.000000 10 N 15.594683 14.409334 13.549804 7.626733 0.000000 11 C 1.364893 1.324128 2.093581 8.051333 15.572559 12 C 1.324582 2.218133 1.351860 6.806335 14.332308 13 C 3.613045 2.450336 1.449825 4.664018 12.116461 14 C 4.388278 3.428253 2.505482 3.796934 11.414442 15 C 4.561787 3.361535 2.990383 4.694375 12.137632 16 C 4.562756 3.910744 3.608928 5.635566 13.005108 17 C 5.290803 4.540942 4.604169 6.680430 13.804220 18 C 5.985430 4.761093 5.093145 6.931192 13.793031 19 C 5.961114 4.300005 4.660846 6.214264 13.010228 20 C 5.277076 3.565627 3.633169 5.095862 12.196093 21 C 5.811761 4.647481 3.791607 2.385406 9.960073 22 C 6.765310 5.869899 4.853927 1.346880 8.930320 23 C 8.471229 7.994849 6.810062 2.311792 7.791410 24 C 8.889269 8.051355 7.004697 1.342278 6.876006 25 C 10.313290 9.362553 8.370732 2.445515 5.400666 26 C 11.300389 10.524163 9.452563 3.727704 4.841859 27 C 12.622527 11.750263 10.723439 4.873271 3.516119 28 C 13.042941 11.943897 11.032888 5.078666 2.596673 29 C 12.204535 10.939493 10.127361 4.232316 3.517474 30 C 10.834777 9.615956 8.774860 2.844679 4.841748 31 C 14.448990 13.298157 12.417651 6.479916 1.163873 32 H 2.156337 2.102921 3.136384 9.009246 16.499568 33 H 2.153243 3.245035 2.137720 6.585054 14.011778 34 H 4.380857 4.267315 3.733859 5.834410 13.225337 35 H 6.814101 5.651913 6.098142 7.866672 14.486171 36 H 6.324803 4.809433 4.208996 2.559776 9.756015 37 H 9.183075 8.888259 7.652397 3.346918 7.723529 38 H 11.139156 10.578145 9.422437 4.085055 5.639528 39 H 13.411227 12.649202 11.574905 5.834821 3.499272 40 H 12.708730 11.289251 10.582599 4.870006 3.500529 41 H 10.255129 8.880812 8.145219 2.485802 5.657769 42 H 4.219321 2.510607 2.057418 4.771560 11.991420 43 H 3.989693 3.243209 2.081193 4.522610 11.795674 11 12 13 14 15 11 C 0.000000 12 C 2.097868 0.000000 13 C 3.487307 2.533050 0.000000 14 C 4.367563 3.299483 1.559974 0.000000 15 C 4.252760 3.831729 2.578890 1.570710 0.000000 16 C 4.427768 4.045423 3.617373 2.577663 1.401543 17 C 4.944755 5.057854 4.761462 3.849358 2.402843 18 C 5.338600 5.808344 5.141791 4.381364 2.810704 19 C 5.168195 5.644410 4.468800 3.879966 2.439923 20 C 4.617285 4.717348 3.187752 2.598348 1.398765 21 C 5.723008 4.671595 2.498857 1.486088 2.456285 22 C 6.866977 5.528619 3.557356 2.580334 3.657141 23 C 8.846131 7.172088 5.618795 4.756270 5.902672 24 C 9.056588 7.609129 5.669190 4.814950 5.817484 25 C 10.422763 9.035781 6.991123 6.187841 7.097161 26 C 11.524490 9.997385 8.110890 7.324810 8.308490 27 C 12.794365 11.323115 9.349647 8.587996 9.508775 28 C 13.070961 11.773678 9.614288 8.875322 9.665597 29 C 12.116728 10.975796 8.695893 7.968777 8.651871 30 C 10.771898 9.605166 7.352489 6.592546 7.318151 31 C 14.447193 13.183661 10.989558 10.272852 11.022612 32 H 1.081502 3.141338 4.475473 5.326760 5.009654 33 H 3.157227 1.079707 2.862691 3.405627 4.219856 34 H 4.569794 3.820946 3.856192 2.805686 2.181794 35 H 6.121735 6.762786 6.214745 5.466911 3.896396 36 H 6.010231 5.285964 2.908010 2.197315 2.686563 37 H 9.666557 7.884931 6.529562 5.703841 6.867498 38 H 11.490002 9.826614 8.153319 7.370614 8.444491 39 H 13.654276 12.100436 10.227144 9.473450 10.438256 40 H 12.512842 11.520918 9.149994 8.461977 9.022709 41 H 10.080229 9.075669 6.725082 5.985168 6.585932 42 H 3.759719 3.343600 1.087047 2.183962 2.840327 43 H 4.118117 2.776358 1.092096 2.162505 3.509281 16 17 18 19 20 16 C 0.000000 17 C 1.389992 0.000000 18 C 2.440751 1.398342 0.000000 19 C 2.810999 2.399993 1.388623 0.000000 20 C 2.397544 2.723332 2.374431 1.371239 0.000000 21 C 3.578205 4.712408 5.019736 4.308777 3.026090 22 C 4.544806 5.719032 6.145089 5.539656 4.330019 23 C 6.512778 7.713445 8.316582 7.867126 6.716405 24 C 6.616808 7.708880 8.082947 7.466344 6.358014 25 C 7.927504 8.931878 9.187519 8.508160 7.476870 26 C 9.050506 10.092049 10.441323 9.831111 8.790302 27 C 10.280803 11.260457 11.520088 10.864667 9.879854 28 C 10.523726 11.402371 11.492565 10.742564 9.839776 29 C 9.581208 10.395135 10.371040 9.550223 8.690409 30 C 8.252052 9.122139 9.165095 8.363882 7.436175 31 C 11.886892 12.718296 12.747973 11.977427 11.126826 32 H 5.087979 5.352082 5.602121 5.501208 5.183109 33 H 4.368206 5.523071 6.420487 6.306968 5.294210 34 H 1.082586 2.133771 3.405950 3.892258 3.399618 35 H 3.404722 2.141188 1.089592 2.180578 3.381921 36 H 3.964008 4.877499 4.875933 3.929710 2.712879 37 H 7.376033 8.584351 9.265003 8.883985 7.746428 38 H 9.091130 10.200632 10.686686 10.165887 9.082495 39 H 11.159420 12.163755 12.483958 11.871111 10.874548 40 H 9.996759 10.713470 10.550259 9.664752 8.896510 41 H 7.590113 8.391145 8.320655 7.446566 6.559386 42 H 4.076691 5.031692 5.114838 4.194431 2.943060 43 H 4.483437 5.720158 6.182950 5.515587 4.197906 21 22 23 24 25 21 C 0.000000 22 C 1.382131 0.000000 23 C 3.805459 2.438473 0.000000 24 C 3.540130 2.236091 1.408943 0.000000 25 C 4.822246 3.621682 2.562593 1.475558 0.000000 26 C 6.043489 4.749353 3.027459 2.514775 1.405285 27 C 7.245476 6.010253 4.415571 3.787263 2.428143 28 C 7.443276 6.358472 5.234126 4.279367 2.803994 29 C 6.495972 5.572508 4.986496 3.768741 2.428372 30 C 5.126654 4.185463 3.809815 2.487791 1.406077 31 C 8.826332 7.775563 6.641377 5.712146 4.236794 32 H 6.657061 7.854031 9.890981 10.057627 11.405071 33 H 4.674201 5.282808 6.611231 7.221918 8.668251 34 H 3.901185 4.644149 6.317867 6.649878 8.024031 35 H 6.058716 7.146436 9.270575 9.005206 10.051342 36 H 1.084084 2.088209 4.471172 3.878071 4.939902 37 H 4.852230 3.501254 1.080829 2.240882 2.946123 38 H 6.226083 4.863646 2.719447 2.752453 2.170112 39 H 8.179090 6.897346 5.066500 4.661834 3.410629 40 H 6.976372 6.213282 5.931781 4.635967 3.411513 41 H 4.500002 3.799570 4.087439 2.679748 2.153210 42 H 2.703725 3.885041 6.094096 5.902238 7.098411 43 H 2.758016 3.451116 5.176615 5.349649 6.665209 26 27 28 29 30 26 C 0.000000 27 C 1.388871 0.000000 28 C 2.416962 1.405007 0.000000 29 C 2.797778 2.434242 1.405901 0.000000 30 C 2.423003 2.797091 2.416457 1.387790 0.000000 31 C 3.726392 2.457317 1.432800 2.458835 3.726310 32 H 12.537666 13.791826 14.021216 13.024093 11.692946 33 H 9.515928 10.869423 11.435709 10.748067 9.378787 34 H 9.032456 10.317362 10.699993 9.870525 8.521909 35 H 11.301992 12.336960 12.257543 11.118962 9.965619 36 H 6.271332 7.347283 7.339233 6.243449 4.940295 37 H 2.888755 4.225158 5.278873 5.317574 4.327454 38 H 1.083851 2.130930 3.390938 3.881496 3.413502 39 H 2.149204 1.083945 2.161475 3.416328 3.881028 40 H 3.881898 3.416077 2.161986 1.084129 2.149126 41 H 3.402148 3.880254 3.400747 2.146177 1.083202 42 H 8.304786 9.457500 9.570492 8.549032 7.259566 43 H 7.677088 8.929194 9.290400 8.479133 7.152206 31 32 33 34 35 31 C 0.000000 32 H 15.383952 0.000000 33 H 12.856112 4.172076 0.000000 34 H 12.089751 5.300642 3.922248 0.000000 35 H 13.471094 6.238970 7.399503 4.269508 0.000000 36 H 8.659979 6.851464 5.457146 4.524093 5.862691 37 H 6.613409 10.726374 7.218794 7.073895 10.205013 38 H 4.586318 12.531815 9.242136 8.944900 11.574644 39 H 2.679932 14.670335 11.580957 11.127955 13.302489 40 H 2.681379 13.371129 11.379806 10.385972 11.241172 41 H 4.602150 10.956250 8.960926 7.973683 9.106792 42 H 10.896365 4.603768 3.842391 4.549528 6.150357 43 H 10.667374 5.145408 2.774255 4.544728 7.264002 36 37 38 39 40 36 H 0.000000 37 H 5.549197 0.000000 38 H 6.626021 2.215047 0.000000 39 H 8.347300 4.664415 2.451781 0.000000 40 H 6.566554 6.342638 4.965583 4.311527 0.000000 41 H 4.134178 4.814764 4.308487 4.964197 2.477376 42 H 2.688894 7.067254 8.477839 10.388764 8.886850 43 H 3.310043 6.006377 7.640997 9.749655 9.011303 41 42 43 41 H 0.000000 42 H 6.525000 0.000000 43 H 6.646056 1.781527 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): 0.3099628 0.0578091 0.0546214 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7234981980 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41437.chk" B after Tr= -0.000001 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 3035 2942. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3229 998. Error on total polarization charges = 0.01040 SCF Done: E(RB3LYP) = -1754.75204974 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001065 -0.000000155 -0.000000414 2 9 -0.000000607 0.000002317 0.000000225 3 9 0.000001118 0.000000031 0.000000431 4 8 -0.000001026 0.000000116 -0.000000362 5 1 -0.000001130 0.000000589 -0.000000314 6 7 -0.000001299 -0.000000591 -0.000000612 7 7 -0.000000140 -0.000000595 -0.000000168 8 7 -0.000000555 -0.000000667 -0.000000330 9 7 0.000000241 -0.000000184 0.000000064 10 7 0.000001674 -0.000000592 0.000000513 11 6 -0.000000629 -0.000000531 -0.000000326 12 6 -0.000001187 -0.000000625 -0.000000588 13 6 -0.000000240 -0.000000720 -0.000000218 14 6 -0.000000294 -0.000000036 -0.000000135 15 6 -0.000000019 0.000000619 0.000000120 16 6 -0.000000449 0.000001205 0.000000067 17 6 -0.000000171 0.000001766 0.000000276 18 6 0.000000530 0.000001770 0.000000555 19 6 0.000000944 0.000001164 0.000000564 20 6 0.000000662 0.000000625 0.000000356 21 6 0.000000084 -0.000000084 0.000000023 22 6 -0.000000168 -0.000000145 -0.000000088 23 6 -0.000000818 -0.000000263 -0.000000358 24 6 -0.000000098 -0.000000267 -0.000000094 25 6 0.000000273 -0.000000338 0.000000029 26 6 -0.000000075 -0.000000457 -0.000000114 27 6 0.000000284 -0.000000513 0.000000010 28 6 0.000000997 -0.000000471 0.000000296 29 6 0.000001352 -0.000000360 0.000000433 30 6 0.000000992 -0.000000292 0.000000304 31 6 0.000001375 -0.000000540 0.000000404 32 1 -0.000000492 -0.000000478 -0.000000271 33 1 -0.000001617 -0.000000711 -0.000000733 34 1 -0.000001004 0.000001231 -0.000000135 35 1 0.000000714 0.000002233 0.000000699 36 1 0.000000639 -0.000000104 0.000000218 37 1 -0.000001202 -0.000000300 -0.000000513 38 1 -0.000000627 -0.000000479 -0.000000327 39 1 0.000000014 -0.000000599 -0.000000113 40 1 0.000001904 -0.000000329 0.000000644 41 1 0.000001255 -0.000000215 0.000000427 42 1 0.000000319 -0.000000879 -0.000000051 43 1 -0.000000460 -0.000001144 -0.000000396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002317 RMS 0.000000727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000028 RMS 0.000000006 Search for a local minimum. Step number 34 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 34 DE= -2.18D-11 DEPred=-2.03D-12 R= 1.08D+01 Trust test= 1.08D+01 RLast= 3.83D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00033 0.00262 0.00396 0.00661 0.00918 Eigenvalues --- 0.01193 0.01462 0.01507 0.01602 0.01733 Eigenvalues --- 0.01758 0.01778 0.01947 0.02007 0.02018 Eigenvalues --- 0.02020 0.02084 0.02085 0.02088 0.02127 Eigenvalues --- 0.02131 0.02150 0.02159 0.02166 0.02244 Eigenvalues --- 0.02284 0.02322 0.02412 0.02417 0.02436 Eigenvalues --- 0.02536 0.04135 0.04241 0.04741 0.05127 Eigenvalues --- 0.05471 0.06478 0.06714 0.07101 0.07521 Eigenvalues --- 0.07798 0.08262 0.09415 0.11798 0.12873 Eigenvalues --- 0.14669 0.15196 0.15818 0.15964 0.15985 Eigenvalues --- 0.16000 0.16004 0.16008 0.16072 0.16137 Eigenvalues --- 0.16245 0.17552 0.18788 0.19576 0.22040 Eigenvalues --- 0.22525 0.22905 0.23069 0.23348 0.23780 Eigenvalues --- 0.23944 0.24214 0.24243 0.24685 0.24972 Eigenvalues --- 0.25039 0.25115 0.25263 0.25724 0.25834 Eigenvalues --- 0.26599 0.28371 0.31183 0.33244 0.33799 Eigenvalues --- 0.34414 0.34670 0.34994 0.35039 0.35296 Eigenvalues --- 0.35386 0.35405 0.35496 0.35578 0.35702 Eigenvalues --- 0.35935 0.36009 0.36360 0.36791 0.38338 Eigenvalues --- 0.39360 0.39671 0.40522 0.41396 0.41908 Eigenvalues --- 0.42441 0.42466 0.44098 0.44787 0.44951 Eigenvalues --- 0.45601 0.45936 0.46125 0.46251 0.47806 Eigenvalues --- 0.48288 0.49347 0.50626 0.50634 0.51247 Eigenvalues --- 0.52392 0.52932 0.53384 0.54358 0.55549 Eigenvalues --- 0.58839 0.65203 1.25650 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-3.31312830D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.04379 -0.04379 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000313 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 3.38083 -0.00000 0.00000 -0.00000 -0.00000 3.38083 R2 3.20016 -0.00000 0.00000 -0.00000 -0.00000 3.20016 R3 2.56546 -0.00000 -0.00000 -0.00000 -0.00000 2.56546 R4 2.61879 0.00000 -0.00000 0.00000 0.00000 2.61879 R5 1.83169 0.00000 -0.00000 -0.00000 -0.00000 1.83169 R6 2.68137 -0.00000 0.00000 -0.00000 -0.00000 2.68137 R7 2.57927 -0.00000 0.00000 0.00000 0.00000 2.57927 R8 2.50310 0.00000 -0.00000 0.00000 0.00000 2.50310 R9 2.57742 -0.00000 0.00000 -0.00000 -0.00000 2.57742 R10 2.50224 -0.00000 0.00000 0.00000 0.00000 2.50224 R11 2.55464 0.00000 -0.00000 -0.00000 -0.00000 2.55464 R12 2.73977 0.00000 0.00000 -0.00000 -0.00000 2.73977 R13 2.54523 0.00000 0.00000 0.00000 0.00000 2.54523 R14 2.53654 -0.00000 0.00000 -0.00000 -0.00000 2.53654 R15 2.19940 0.00000 0.00000 0.00000 0.00000 2.19940 R16 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R17 2.04035 0.00000 -0.00000 0.00000 0.00000 2.04035 R18 2.94792 -0.00000 -0.00000 -0.00000 -0.00000 2.94792 R19 2.05422 0.00000 0.00000 -0.00000 -0.00000 2.05422 R20 2.06376 -0.00000 -0.00000 -0.00000 -0.00000 2.06376 R21 2.96821 -0.00000 0.00000 0.00000 0.00000 2.96821 R22 2.80830 0.00000 0.00000 0.00000 0.00000 2.80830 R23 2.64853 -0.00000 -0.00000 -0.00000 -0.00000 2.64853 R24 2.64328 0.00000 -0.00000 -0.00000 -0.00000 2.64328 R25 2.62670 -0.00000 0.00000 -0.00000 -0.00000 2.62670 R26 2.04579 -0.00000 -0.00000 -0.00000 -0.00000 2.04579 R27 2.64248 -0.00000 0.00000 0.00000 0.00000 2.64248 R28 2.62412 -0.00000 -0.00000 -0.00000 -0.00000 2.62412 R29 2.05903 -0.00000 -0.00000 -0.00000 -0.00000 2.05903 R30 2.59127 0.00000 -0.00000 0.00000 0.00000 2.59127 R31 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R32 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R33 2.66252 -0.00000 -0.00000 -0.00000 -0.00000 2.66252 R34 2.04247 -0.00000 0.00000 -0.00000 -0.00000 2.04247 R35 2.78840 -0.00000 0.00000 -0.00000 -0.00000 2.78840 R36 2.65560 0.00000 0.00000 0.00000 0.00000 2.65560 R37 2.65710 0.00000 0.00000 0.00000 0.00000 2.65710 R38 2.62459 0.00000 -0.00000 0.00000 0.00000 2.62459 R39 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R40 2.65508 0.00000 -0.00000 0.00000 0.00000 2.65508 R41 2.04836 -0.00000 -0.00000 -0.00000 -0.00000 2.04836 R42 2.65677 0.00000 -0.00000 0.00000 0.00000 2.65677 R43 2.70760 -0.00000 -0.00000 -0.00000 -0.00000 2.70760 R44 2.62254 0.00000 -0.00000 0.00000 0.00000 2.62254 R45 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 R46 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 A1 1.55060 0.00000 0.00000 0.00000 0.00000 1.55060 A2 1.90964 -0.00000 -0.00000 0.00000 0.00000 1.90964 A3 1.78924 -0.00000 0.00000 -0.00000 -0.00000 1.78924 A4 1.78548 0.00000 -0.00000 0.00000 0.00000 1.78548 A5 1.91153 -0.00000 0.00000 -0.00000 -0.00000 1.91153 A6 2.11332 0.00000 -0.00000 0.00000 0.00000 2.11332 A7 2.25804 0.00000 0.00000 -0.00000 -0.00000 2.25804 A8 1.96368 -0.00000 0.00000 -0.00000 -0.00000 1.96368 A9 2.01092 0.00000 -0.00000 0.00000 0.00000 2.01092 A10 2.15051 -0.00000 0.00000 -0.00000 -0.00000 2.15051 A11 2.12173 -0.00000 -0.00000 -0.00000 -0.00000 2.12173 A12 1.92759 0.00000 -0.00000 0.00000 0.00000 1.92759 A13 2.21429 -0.00000 0.00000 -0.00000 -0.00000 2.21429 A14 2.14130 -0.00000 -0.00000 0.00000 0.00000 2.14130 A15 1.96611 -0.00000 0.00000 -0.00000 -0.00000 1.96611 A16 1.87672 0.00000 -0.00000 0.00000 0.00000 1.87672 A17 1.90432 -0.00000 0.00000 -0.00000 -0.00000 1.90432 A18 1.91815 0.00000 -0.00000 0.00000 0.00000 1.91815 A19 1.88413 0.00000 -0.00000 -0.00000 -0.00000 1.88413 A20 1.91423 -0.00000 -0.00000 -0.00000 -0.00000 1.91423 A21 1.83068 -0.00000 -0.00000 0.00000 0.00000 1.83068 A22 1.95402 -0.00000 -0.00000 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D95 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D96 3.14108 -0.00000 0.00000 -0.00000 -0.00000 3.14108 D97 3.13938 -0.00000 -0.00000 0.00000 0.00000 3.13938 D98 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D99 0.00100 -0.00000 -0.00000 0.00000 0.00000 0.00100 D100 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D101 -3.14094 0.00000 -0.00000 0.00000 0.00000 -3.14094 D102 0.00017 -0.00000 -0.00000 0.00000 0.00000 0.00017 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D105 -3.14073 0.00000 -0.00000 0.00000 0.00000 -3.14073 D106 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.627568D-15 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176765 5.334063 7.729684 2 9 0 -0.350328 7.448741 1.367403 3 9 0 2.902203 10.173493 4.808709 4 8 0 2.670801 5.922635 5.014255 5 1 0 1.722577 5.726686 4.969651 6 7 0 5.256489 6.050199 1.667472 7 7 0 4.960318 8.130483 2.528248 8 7 0 4.756831 7.180557 3.485583 9 7 0 1.853548 7.720812 8.754272 10 7 0 -0.051111 9.151796 15.999382 11 6 0 5.255931 7.399875 1.464227 12 6 0 4.935181 5.952726 2.948790 13 6 0 4.377070 7.547818 4.835729 14 6 0 2.858309 7.325562 5.114088 15 6 0 1.977288 8.111059 4.077784 16 6 0 1.169442 7.414331 3.168787 17 6 0 0.428483 8.136867 2.240886 18 6 0 0.421586 9.535032 2.219789 19 6 0 1.247554 10.223366 3.098564 20 6 0 2.010475 9.506284 3.984025 21 6 0 2.502491 7.840450 6.461954 22 6 0 2.169854 7.117815 7.592191 23 6 0 1.760440 5.492678 9.363480 24 6 0 1.630363 6.842807 9.744730 25 6 0 1.271623 7.317412 11.095036 26 6 0 1.088945 6.424427 12.164630 27 6 0 0.748881 6.891408 13.427662 28 6 0 0.585919 8.270470 13.641382 29 6 0 0.768100 9.172729 12.578699 30 6 0 1.107645 8.695569 11.320530 31 6 0 0.234519 8.756572 14.942589 32 1 0 5.485320 7.855472 0.510571 33 1 0 4.821750 5.044116 3.520915 34 1 0 1.137637 6.332811 3.132774 35 1 0 -0.268069 10.037118 1.541926 36 1 0 2.501826 8.917386 6.586232 37 1 0 1.622103 4.614069 9.977565 38 1 0 1.213785 5.357019 12.023961 39 1 0 0.610461 6.195830 14.247387 40 1 0 0.642687 10.236762 12.744356 41 1 0 1.248568 9.386037 10.497899 42 1 0 4.628840 8.596376 4.972879 43 1 0 4.941897 6.938280 5.544325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164962 0.000000 3 F 5.698986 5.463132 0.000000 4 O 2.822064 4.975515 4.262111 0.000000 5 H 2.824575 4.498733 4.603424 0.969286 0.000000 6 N 6.837249 5.786395 5.693117 4.231195 4.847431 7 N 6.528635 5.478622 3.689204 4.036919 4.713986 8 N 5.298931 5.535493 3.761378 2.875887 3.677349 9 N 2.617407 7.713425 4.762645 4.229547 4.279842 10 N 9.376910 14.733796 11.618825 11.768998 11.684705 11 C 7.280439 5.607308 4.941513 4.633339 5.250919 12 C 5.554147 5.716245 5.040552 3.065040 3.802078 13 C 4.256410 5.864077 3.011666 2.363143 3.221924 14 C 3.357367 4.934387 2.864593 1.418919 1.966508 15 C 4.592154 3.633542 2.375574 2.479343 2.558426 16 C 5.113119 2.357090 3.647572 2.808022 2.529271 17 C 6.406176 1.357585 4.106196 4.197902 3.863910 18 C 7.147569 2.382231 3.641922 5.090916 4.874200 19 C 6.798235 3.639875 2.380115 4.918515 4.893541 20 C 5.609371 4.080880 1.385803 3.786812 3.916594 21 C 2.827581 5.852048 2.887227 2.408770 2.702449 22 C 1.789057 6.723750 4.197771 2.885335 3.002168 23 C 1.693451 8.498162 6.630202 4.464233 4.400219 24 C 2.575903 8.629595 6.088953 4.930175 4.904652 25 C 4.009807 9.862800 7.094639 6.393669 6.344613 26 C 4.694784 10.940788 8.452987 7.340432 7.256450 27 C 6.077099 12.123066 9.470757 8.684337 8.593172 28 C 6.789805 12.337032 9.327528 9.180762 9.108334 29 C 6.342921 11.398077 8.119647 8.450100 8.407369 30 C 5.033579 10.136320 6.914370 7.064115 7.037476 31 C 8.216562 13.650572 10.574485 10.608416 10.528723 32 H 8.331844 5.912223 5.524464 5.651596 6.210745 33 H 4.979333 6.096740 5.626152 2.761964 3.488498 34 H 4.817558 2.564347 4.546789 2.461464 2.020806 35 H 8.147655 2.595558 4.554239 6.133759 5.855919 36 H 3.775361 6.126000 2.213074 3.386473 3.660756 37 H 2.424667 9.276892 7.698241 5.238946 5.131005 38 H 4.400985 10.971963 8.837932 7.181838 7.082288 39 H 6.758432 12.976397 10.495833 9.464162 9.355922 40 H 7.178913 11.755603 8.251298 9.081817 9.052789 41 H 4.994303 9.469717 5.976745 6.639898 6.646583 42 H 4.924970 6.253690 2.344254 3.314290 4.084299 43 H 3.872371 6.761279 3.894623 2.543694 3.487439 6 7 8 9 10 6 N 0.000000 7 N 2.270734 0.000000 8 N 2.198385 1.363913 0.000000 9 N 8.037020 6.970167 6.039868 0.000000 10 N 15.594685 14.409336 13.549806 7.626733 0.000000 11 C 1.364893 1.324128 2.093581 8.051333 15.572561 12 C 1.324582 2.218133 1.351860 6.806336 14.332310 13 C 3.613045 2.450336 1.449825 4.664019 12.116464 14 C 4.388278 3.428252 2.505482 3.796934 11.414442 15 C 4.561788 3.361533 2.990383 4.694374 12.137629 16 C 4.562758 3.910743 3.608929 5.635563 13.005103 17 C 5.290806 4.540941 4.604171 6.680427 13.804213 18 C 5.985433 4.761092 5.093146 6.931189 13.793024 19 C 5.961116 4.300004 4.660846 6.214261 13.010223 20 C 5.277078 3.565626 3.633169 5.095861 12.196090 21 C 5.811761 4.647481 3.791608 2.385406 9.960073 22 C 6.765310 5.869899 4.853928 1.346880 8.930320 23 C 8.471230 7.994850 6.810063 2.311792 7.791410 24 C 8.889270 8.051355 7.004698 1.342278 6.876006 25 C 10.313291 9.362554 8.370734 2.445515 5.400666 26 C 11.300390 10.524164 9.452565 3.727704 4.841859 27 C 12.622529 11.750265 10.723441 4.873271 3.516119 28 C 13.042943 11.943899 11.032890 5.078666 2.596673 29 C 12.204536 10.939494 10.127362 4.232316 3.517474 30 C 10.834778 9.615957 8.774862 2.844679 4.841748 31 C 14.448992 13.298159 12.417653 6.479916 1.163873 32 H 2.156337 2.102921 3.136384 9.009246 16.499569 33 H 2.153243 3.245035 2.137720 6.585056 14.011780 34 H 4.380859 4.267314 3.733860 5.834408 13.225332 35 H 6.814105 5.651912 6.098143 7.866668 14.486162 36 H 6.324804 4.809432 4.208996 2.559776 9.756015 37 H 9.183076 8.888260 7.652398 3.346918 7.723529 38 H 11.139157 10.578146 9.422439 4.085055 5.639528 39 H 13.411229 12.649204 11.574907 5.834821 3.499272 40 H 12.708731 11.289252 10.582601 4.870006 3.500529 41 H 10.255130 8.880813 8.145221 2.485802 5.657769 42 H 4.219321 2.510608 2.057419 4.771561 11.991423 43 H 3.989692 3.243210 2.081193 4.522612 11.795678 11 12 13 14 15 11 C 0.000000 12 C 2.097868 0.000000 13 C 3.487307 2.533050 0.000000 14 C 4.367562 3.299484 1.559974 0.000000 15 C 4.252759 3.831731 2.578890 1.570710 0.000000 16 C 4.427768 4.045427 3.617374 2.577663 1.401542 17 C 4.944755 5.057857 4.761462 3.849358 2.402843 18 C 5.338601 5.808348 5.141792 4.381364 2.810704 19 C 5.168195 5.644412 4.468800 3.879966 2.439923 20 C 4.617285 4.717350 3.187752 2.598348 1.398765 21 C 5.723007 4.671595 2.498858 1.486088 2.456285 22 C 6.866977 5.528620 3.557358 2.580334 3.657140 23 C 8.846132 7.172090 5.618797 4.756270 5.902671 24 C 9.056589 7.609131 5.669192 4.814950 5.817482 25 C 10.422764 9.035782 6.991125 6.187841 7.097159 26 C 11.524492 9.997387 8.110893 7.324810 8.308488 27 C 12.794366 11.323117 9.349649 8.587996 9.508772 28 C 13.070962 11.773680 9.614291 8.875322 9.665595 29 C 12.116729 10.975797 8.695895 7.968777 8.651869 30 C 10.771899 9.605167 7.352490 6.592546 7.318148 31 C 14.447195 13.183663 10.989560 10.272852 11.022609 32 H 1.081502 3.141338 4.475473 5.326759 5.009653 33 H 3.157227 1.079707 2.862691 3.405628 4.219859 34 H 4.569794 3.820950 3.856193 2.805686 2.181794 35 H 6.121736 6.762790 6.214746 5.466911 3.896396 36 H 6.010231 5.285964 2.908010 2.197315 2.686562 37 H 9.666558 7.884933 6.529564 5.703841 6.867496 38 H 11.490004 9.826616 8.153322 7.370614 8.444489 39 H 13.654277 12.100438 10.227146 9.473450 10.438254 40 H 12.512844 11.520919 9.149996 8.461977 9.022707 41 H 10.080230 9.075670 6.725084 5.985168 6.585930 42 H 3.759720 3.343600 1.087047 2.183962 2.840327 43 H 4.118117 2.776357 1.092096 2.162505 3.509282 16 17 18 19 20 16 C 0.000000 17 C 1.389992 0.000000 18 C 2.440751 1.398342 0.000000 19 C 2.810999 2.399993 1.388623 0.000000 20 C 2.397544 2.723331 2.374431 1.371239 0.000000 21 C 3.578204 4.712407 5.019735 4.308776 3.026089 22 C 4.544805 5.719030 6.145087 5.539655 4.330018 23 C 6.512775 7.713441 8.316578 7.867124 6.716404 24 C 6.616805 7.708876 8.082943 7.466341 6.358012 25 C 7.927500 8.931873 9.187514 8.508156 7.476868 26 C 9.050502 10.092044 10.441318 9.831107 8.790300 27 C 10.280799 11.260452 11.520082 10.864663 9.879852 28 C 10.523721 11.402365 11.492559 10.742559 9.839774 29 C 9.581204 10.395129 10.371034 9.550218 8.690407 30 C 8.252048 9.122134 9.165089 8.363878 7.436173 31 C 11.886887 12.718290 12.747966 11.977423 11.126824 32 H 5.087978 5.352081 5.602120 5.501208 5.183108 33 H 4.368211 5.523077 6.420491 6.306972 5.294213 34 H 1.082586 2.133771 3.405950 3.892258 3.399618 35 H 3.404721 2.141188 1.089592 2.180578 3.381921 36 H 3.964007 4.877499 4.875932 3.929709 2.712879 37 H 7.376029 8.584347 9.264999 8.883983 7.746426 38 H 9.091127 10.200627 10.686681 10.165883 9.082493 39 H 11.159416 12.163749 12.483952 11.871107 10.874546 40 H 9.996755 10.713464 10.550252 9.664748 8.896507 41 H 7.590110 8.391140 8.320650 7.446562 6.559384 42 H 4.076691 5.031692 5.114838 4.194431 2.943060 43 H 4.483438 5.720158 6.182950 5.515587 4.197906 21 22 23 24 25 21 C 0.000000 22 C 1.382131 0.000000 23 C 3.805459 2.438473 0.000000 24 C 3.540130 2.236091 1.408943 0.000000 25 C 4.822246 3.621682 2.562593 1.475558 0.000000 26 C 6.043489 4.749353 3.027459 2.514775 1.405285 27 C 7.245476 6.010253 4.415571 3.787263 2.428143 28 C 7.443276 6.358472 5.234126 4.279367 2.803994 29 C 6.495972 5.572508 4.986496 3.768741 2.428372 30 C 5.126654 4.185463 3.809815 2.487791 1.406077 31 C 8.826332 7.775563 6.641377 5.712146 4.236794 32 H 6.657060 7.854031 9.890981 10.057628 11.405072 33 H 4.674202 5.282810 6.611233 7.221920 8.668253 34 H 3.901184 4.644147 6.317864 6.649875 8.024027 35 H 6.058715 7.146433 9.270571 9.005202 10.051336 36 H 1.084084 2.088209 4.471172 3.878071 4.939902 37 H 4.852230 3.501254 1.080829 2.240882 2.946123 38 H 6.226083 4.863646 2.719447 2.752453 2.170112 39 H 8.179090 6.897346 5.066500 4.661834 3.410629 40 H 6.976372 6.213282 5.931781 4.635967 3.411513 41 H 4.500002 3.799570 4.087439 2.679748 2.153210 42 H 2.703725 3.885043 6.094099 5.902240 7.098414 43 H 2.758016 3.451117 5.176618 5.349652 6.665212 26 27 28 29 30 26 C 0.000000 27 C 1.388871 0.000000 28 C 2.416962 1.405007 0.000000 29 C 2.797778 2.434242 1.405901 0.000000 30 C 2.423003 2.797091 2.416457 1.387790 0.000000 31 C 3.726392 2.457317 1.432800 2.458836 3.726310 32 H 12.537668 13.791828 14.021218 13.024094 11.692947 33 H 9.515930 10.869425 11.435711 10.748069 9.378789 34 H 9.032452 10.317358 10.699989 9.870521 8.521905 35 H 11.301985 12.336952 12.257535 11.118955 9.965612 36 H 6.271332 7.347283 7.339233 6.243449 4.940295 37 H 2.888755 4.225158 5.278873 5.317574 4.327454 38 H 1.083851 2.130930 3.390938 3.881496 3.413502 39 H 2.149204 1.083945 2.161475 3.416328 3.881028 40 H 3.881898 3.416077 2.161986 1.084129 2.149126 41 H 3.402148 3.880254 3.400747 2.146177 1.083202 42 H 8.304789 9.457503 9.570495 8.549035 7.259568 43 H 7.677091 8.929198 9.290404 8.479137 7.152209 31 32 33 34 35 31 C 0.000000 32 H 15.383953 0.000000 33 H 12.856114 4.172076 0.000000 34 H 12.089746 5.300640 3.922254 0.000000 35 H 13.471086 6.238970 7.399509 4.269508 0.000000 36 H 8.659979 6.851464 5.457147 4.524093 5.862691 37 H 6.613409 10.726374 7.218796 7.073891 10.205009 38 H 4.586318 12.531816 9.242138 8.944896 11.574639 39 H 2.679932 14.670336 11.580959 11.127951 13.302482 40 H 2.681379 13.371130 11.379808 10.385967 11.241164 41 H 4.602150 10.956250 8.960928 7.973679 9.106786 42 H 10.896368 4.603769 3.842391 4.549529 6.150357 43 H 10.667378 5.145408 2.774253 4.544729 7.264002 36 37 38 39 40 36 H 0.000000 37 H 5.549197 0.000000 38 H 6.626021 2.215047 0.000000 39 H 8.347300 4.664415 2.451781 0.000000 40 H 6.566554 6.342638 4.965583 4.311527 0.000000 41 H 4.134178 4.814764 4.308487 4.964197 2.477376 42 H 2.688893 7.067257 8.477841 10.388768 8.886852 43 H 3.310042 6.006380 7.641000 9.749659 9.011306 41 42 43 41 H 0.000000 42 H 6.525002 0.000000 43 H 6.646058 1.781527 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): 0.3099627 0.0578091 0.0546214 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7235445802 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41437.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2581. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1706 176. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3410. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2867 1378. Error on total polarization charges = 0.01040 SCF Done: E(RB3LYP) = -1754.75204974 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001050 -0.000000151 -0.000000441 2 9 -0.000000610 0.000002314 0.000000218 3 9 0.000001104 0.000000026 0.000000420 4 8 -0.000001028 0.000000097 -0.000000359 5 1 -0.000001127 0.000000586 -0.000000309 6 7 -0.000001284 -0.000000575 -0.000000583 7 7 -0.000000146 -0.000000576 -0.000000183 8 7 -0.000000535 -0.000000682 -0.000000331 9 7 0.000000263 -0.000000186 0.000000018 10 7 0.000001679 -0.000000595 0.000000506 11 6 -0.000000627 -0.000000528 -0.000000329 12 6 -0.000001226 -0.000000660 -0.000000592 13 6 -0.000000238 -0.000000727 -0.000000210 14 6 -0.000000299 -0.000000001 -0.000000097 15 6 -0.000000013 0.000000626 0.000000127 16 6 -0.000000450 0.000001211 0.000000071 17 6 -0.000000180 0.000001753 0.000000264 18 6 0.000000532 0.000001768 0.000000534 19 6 0.000000965 0.000001162 0.000000596 20 6 0.000000665 0.000000635 0.000000360 21 6 0.000000075 -0.000000093 0.000000012 22 6 -0.000000181 -0.000000115 -0.000000107 23 6 -0.000000819 -0.000000280 -0.000000361 24 6 -0.000000113 -0.000000248 -0.000000063 25 6 0.000000267 -0.000000332 0.000000042 26 6 -0.000000076 -0.000000451 -0.000000103 27 6 0.000000281 -0.000000495 0.000000010 28 6 0.000001003 -0.000000473 0.000000280 29 6 0.000001351 -0.000000374 0.000000442 30 6 0.000000984 -0.000000288 0.000000314 31 6 0.000001373 -0.000000540 0.000000405 32 1 -0.000000486 -0.000000473 -0.000000274 33 1 -0.000001618 -0.000000702 -0.000000738 34 1 -0.000001005 0.000001230 -0.000000141 35 1 0.000000707 0.000002237 0.000000696 36 1 0.000000646 -0.000000123 0.000000219 37 1 -0.000001201 -0.000000321 -0.000000492 38 1 -0.000000623 -0.000000490 -0.000000330 39 1 0.000000016 -0.000000599 -0.000000112 40 1 0.000001906 -0.000000332 0.000000646 41 1 0.000001258 -0.000000214 0.000000425 42 1 0.000000317 -0.000000881 -0.000000056 43 1 -0.000000455 -0.000001141 -0.000000395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002314 RMS 0.000000727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000034 RMS 0.000000008 Search for a local minimum. Step number 35 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 Trust test= 0.00D+00 RLast= 7.58D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00032 0.00290 0.00398 0.00657 0.00919 Eigenvalues --- 0.01189 0.01464 0.01499 0.01603 0.01733 Eigenvalues --- 0.01756 0.01776 0.01949 0.02005 0.02016 Eigenvalues --- 0.02019 0.02083 0.02085 0.02089 0.02128 Eigenvalues --- 0.02131 0.02150 0.02159 0.02166 0.02247 Eigenvalues --- 0.02284 0.02323 0.02413 0.02416 0.02432 Eigenvalues --- 0.02538 0.04146 0.04251 0.04749 0.05127 Eigenvalues --- 0.05468 0.06477 0.06705 0.07104 0.07476 Eigenvalues --- 0.07799 0.08262 0.09420 0.11728 0.12873 Eigenvalues --- 0.14500 0.15291 0.15809 0.15964 0.15985 Eigenvalues --- 0.16001 0.16004 0.16008 0.16069 0.16132 Eigenvalues --- 0.16242 0.17539 0.18903 0.19624 0.22039 Eigenvalues --- 0.22516 0.22907 0.23076 0.23332 0.23782 Eigenvalues --- 0.23952 0.24226 0.24235 0.24677 0.24977 Eigenvalues --- 0.25034 0.25110 0.25265 0.25724 0.25826 Eigenvalues --- 0.26601 0.28382 0.31179 0.33246 0.33926 Eigenvalues --- 0.34406 0.34668 0.34961 0.35038 0.35291 Eigenvalues --- 0.35386 0.35405 0.35489 0.35576 0.35701 Eigenvalues --- 0.35938 0.36023 0.36332 0.36656 0.38357 Eigenvalues --- 0.39387 0.39698 0.40481 0.41390 0.41908 Eigenvalues --- 0.42346 0.42511 0.44121 0.44796 0.44950 Eigenvalues --- 0.45599 0.45946 0.46126 0.46244 0.47750 Eigenvalues --- 0.48287 0.49350 0.50587 0.50641 0.51133 Eigenvalues --- 0.52253 0.52929 0.53389 0.54374 0.55564 Eigenvalues --- 0.58845 0.65298 1.25623 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.01957747D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.23739444D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002170 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 3.38083 -0.00000 0.00000 0.00000 0.00000 3.38083 R2 3.20016 0.00000 0.00000 -0.00000 -0.00000 3.20016 R3 2.56546 -0.00000 0.00000 -0.00000 -0.00000 2.56546 R4 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R5 1.83169 -0.00000 0.00000 0.00000 0.00000 1.83169 R6 2.68137 0.00000 0.00000 0.00000 0.00000 2.68137 R7 2.57927 0.00000 0.00000 0.00000 0.00000 2.57927 R8 2.50310 -0.00000 0.00000 -0.00000 -0.00000 2.50310 R9 2.57742 0.00000 0.00000 0.00000 0.00000 2.57742 R10 2.50224 -0.00000 0.00000 -0.00000 -0.00000 2.50224 R11 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R12 2.73977 0.00000 0.00000 0.00000 0.00000 2.73977 R13 2.54523 -0.00000 0.00000 0.00000 0.00000 2.54523 R14 2.53654 0.00000 0.00000 -0.00000 -0.00000 2.53654 R15 2.19940 -0.00000 0.00000 -0.00000 -0.00000 2.19940 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R18 2.94792 -0.00000 0.00000 0.00000 0.00000 2.94792 R19 2.05422 -0.00000 0.00000 0.00000 0.00000 2.05422 R20 2.06376 0.00000 0.00000 -0.00000 -0.00000 2.06376 R21 2.96821 0.00000 0.00000 -0.00000 -0.00000 2.96821 R22 2.80830 -0.00000 0.00000 0.00000 0.00000 2.80830 R23 2.64853 0.00000 0.00000 -0.00000 -0.00000 2.64853 R24 2.64328 0.00000 0.00000 0.00000 0.00000 2.64328 R25 2.62670 0.00000 0.00000 0.00000 0.00000 2.62670 R26 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R27 2.64248 -0.00000 0.00000 -0.00000 -0.00000 2.64248 R28 2.62412 -0.00000 0.00000 0.00000 0.00000 2.62412 R29 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R30 2.59127 -0.00000 0.00000 -0.00000 -0.00000 2.59127 R31 2.61185 -0.00000 0.00000 -0.00000 -0.00000 2.61185 R32 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R33 2.66252 0.00000 0.00000 0.00000 0.00000 2.66252 R34 2.04247 0.00000 0.00000 0.00000 0.00000 2.04247 R35 2.78840 0.00000 0.00000 -0.00000 -0.00000 2.78840 R36 2.65560 0.00000 0.00000 0.00000 0.00000 2.65560 R37 2.65710 0.00000 0.00000 -0.00000 -0.00000 2.65710 R38 2.62459 0.00000 0.00000 0.00000 0.00000 2.62459 R39 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R40 2.65508 -0.00000 0.00000 -0.00000 -0.00000 2.65508 R41 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 R42 2.65677 -0.00000 0.00000 0.00000 0.00000 2.65677 R43 2.70760 -0.00000 0.00000 0.00000 0.00000 2.70760 R44 2.62254 -0.00000 0.00000 0.00000 0.00000 2.62254 R45 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R46 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 A1 1.55060 0.00000 0.00000 -0.00000 -0.00000 1.55060 A2 1.90964 0.00000 0.00000 -0.00000 -0.00000 1.90964 A3 1.78924 0.00000 0.00000 0.00000 0.00000 1.78924 A4 1.78548 -0.00000 0.00000 0.00000 0.00000 1.78548 A5 1.91153 0.00000 0.00000 -0.00000 -0.00000 1.91153 A6 2.11332 -0.00000 0.00000 -0.00000 -0.00000 2.11332 A7 2.25804 0.00000 0.00000 0.00000 0.00000 2.25804 A8 1.96368 0.00000 0.00000 -0.00000 -0.00000 1.96368 A9 2.01092 0.00000 0.00000 -0.00000 -0.00000 2.01092 A10 2.15051 -0.00000 0.00000 -0.00000 -0.00000 2.15051 A11 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A12 1.92759 -0.00000 0.00000 -0.00000 -0.00000 1.92759 A13 2.21429 0.00000 0.00000 0.00000 0.00000 2.21429 A14 2.14130 -0.00000 0.00000 -0.00000 -0.00000 2.14130 A15 1.96611 0.00000 0.00000 0.00000 0.00000 1.96611 A16 1.87672 -0.00000 0.00000 -0.00000 -0.00000 1.87672 A17 1.90432 -0.00000 0.00000 0.00000 0.00000 1.90432 A18 1.91815 0.00000 0.00000 -0.00000 -0.00000 1.91815 A19 1.88413 -0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91423 0.00000 0.00000 -0.00000 -0.00000 1.91423 A21 1.83068 -0.00000 0.00000 -0.00000 -0.00000 1.83068 A22 1.95402 0.00000 0.00000 -0.00000 -0.00000 1.95402 A23 1.95491 0.00000 0.00000 -0.00000 -0.00000 1.95491 A24 1.93597 0.00000 0.00000 -0.00000 -0.00000 1.93597 A25 1.92366 -0.00000 0.00000 -0.00000 -0.00000 1.92366 A26 1.86590 0.00000 0.00000 0.00000 0.00000 1.86590 A27 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A28 2.12909 -0.00000 0.00000 0.00000 0.00000 2.12909 A29 2.05563 -0.00000 0.00000 -0.00000 -0.00000 2.05563 A30 2.07351 0.00000 0.00000 0.00000 0.00000 2.07351 A31 2.13546 0.00000 0.00000 -0.00000 -0.00000 2.13546 A32 2.07309 -0.00000 0.00000 0.00000 0.00000 2.07309 A33 2.06217 0.00000 0.00000 -0.00000 -0.00000 2.06217 A34 2.08780 -0.00000 0.00000 0.00000 0.00000 2.08780 A35 2.13229 -0.00000 0.00000 0.00000 0.00000 2.13229 A36 2.07505 -0.00000 0.00000 -0.00000 -0.00000 2.07505 A37 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06377 A38 2.14334 0.00000 0.00000 0.00000 0.00000 2.14334 A39 2.07187 0.00000 0.00000 0.00000 0.00000 2.07187 A40 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 A41 2.08347 -0.00000 0.00000 -0.00000 -0.00000 2.08347 A42 2.15520 0.00000 0.00000 0.00000 0.00000 2.15520 A43 2.23720 0.00000 0.00000 -0.00000 -0.00000 2.23720 A44 2.03567 0.00000 0.00000 0.00000 0.00000 2.03567 A45 2.01031 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2.09441 A64 2.09429 0.00000 0.00000 0.00000 0.00000 2.09429 A65 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A66 2.09498 -0.00000 0.00000 -0.00000 -0.00000 2.09497 A67 2.09015 0.00000 0.00000 -0.00000 -0.00000 2.09015 A68 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A69 2.09935 -0.00000 0.00000 0.00000 0.00000 2.09935 A70 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A71 2.08038 -0.00000 0.00000 0.00000 0.00000 2.08038 A72 2.09575 0.00000 0.00000 0.00000 0.00000 2.09575 A73 3.14194 -0.00000 0.00000 0.00000 0.00000 3.14194 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00680 -0.00000 0.00000 -0.00000 -0.00000 -0.00680 D2 3.08626 -0.00000 0.00000 -0.00000 -0.00000 3.08626 D3 0.00169 0.00000 0.00000 -0.00000 -0.00000 0.00169 D4 3.13769 0.00000 0.00000 -0.00000 -0.00000 3.13769 D5 -2.91224 -0.00000 0.00000 -0.00000 -0.00000 -2.91225 D6 -0.81135 -0.00000 0.00000 -0.00000 -0.00000 -0.81135 D7 1.28441 0.00000 0.00000 -0.00000 -0.00000 1.28441 D8 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D9 3.13620 -0.00000 0.00000 -0.00000 -0.00000 3.13620 D10 -0.00402 -0.00000 0.00000 0.00000 0.00000 -0.00402 D11 3.13781 0.00000 0.00000 -0.00000 -0.00000 3.13781 D12 -0.00319 -0.00000 0.00000 0.00000 0.00000 -0.00319 D13 -3.12097 -0.00000 0.00000 -0.00000 -0.00000 -3.12097 D14 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D15 -3.13359 0.00000 0.00000 0.00000 0.00000 -3.13359 D16 0.00478 0.00000 0.00000 -0.00000 -0.00000 0.00478 D17 -3.13704 0.00000 0.00000 0.00000 0.00000 -3.13704 D18 3.11999 0.00000 0.00000 0.00000 0.00000 3.11999 D19 -0.02183 0.00000 0.00000 0.00000 0.00000 -0.02183 D20 1.78875 0.00000 0.00000 0.00000 0.00000 1.78876 D21 -0.32726 0.00000 0.00000 0.00000 0.00000 -0.32726 D22 -2.40230 0.00000 0.00000 0.00000 0.00000 -2.40229 D23 -1.32381 0.00000 0.00000 0.00000 0.00000 -1.32381 D24 2.84336 0.00000 0.00000 0.00000 0.00000 2.84337 D25 0.76833 0.00000 0.00000 0.00000 0.00000 0.76833 D26 0.01025 0.00000 0.00000 0.00000 0.00000 0.01026 D27 -3.08492 0.00000 0.00000 0.00000 0.00000 -3.08492 D28 -0.00914 -0.00000 0.00000 -0.00000 -0.00000 -0.00914 D29 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D30 1.13026 0.00000 0.00000 -0.00000 -0.00000 1.13026 D31 -0.98257 0.00000 0.00000 0.00000 0.00000 -0.98257 D32 -3.04561 -0.00000 0.00000 -0.00000 -0.00000 -3.04561 D33 -3.06069 0.00000 0.00000 -0.00000 -0.00000 -3.06069 D34 1.10967 0.00000 0.00000 -0.00000 -0.00000 1.10967 D35 -0.95337 -0.00000 0.00000 -0.00000 -0.00000 -0.95337 D36 -0.97351 0.00000 0.00000 -0.00000 -0.00000 -0.97351 D37 -3.08633 0.00000 0.00000 -0.00000 -0.00000 -3.08633 D38 1.13381 -0.00000 0.00000 -0.00000 -0.00000 1.13381 D39 -0.03741 -0.00000 0.00000 -0.00000 -0.00000 -0.03741 D40 -3.12848 0.00000 0.00000 -0.00000 -0.00000 -3.12848 D41 2.00100 -0.00000 0.00000 -0.00000 -0.00000 2.00100 D42 -1.09007 -0.00000 0.00000 -0.00000 -0.00000 -1.09007 D43 -2.18442 -0.00000 0.00000 -0.00000 -0.00000 -2.18442 D44 1.00769 -0.00000 0.00000 -0.00000 -0.00000 1.00769 D45 0.12733 0.00000 0.00000 0.00000 0.00000 0.12734 D46 -3.01583 -0.00000 0.00000 0.00000 0.00000 -3.01583 D47 -1.90377 0.00000 0.00000 0.00000 0.00000 -1.90376 D48 1.23625 0.00000 0.00000 0.00000 0.00000 1.23625 D49 2.27379 0.00000 0.00000 0.00000 0.00000 2.27379 D50 -0.86938 0.00000 0.00000 0.00000 0.00000 -0.86938 D51 -3.11221 0.00000 0.00000 0.00000 0.00000 -3.11221 D52 -0.02217 0.00000 0.00000 0.00000 0.00000 -0.02217 D53 -0.01905 0.00000 0.00000 0.00000 0.00000 -0.01905 D54 3.07100 -0.00000 0.00000 0.00000 0.00000 3.07100 D55 0.04803 -0.00000 0.00000 -0.00000 -0.00000 0.04803 D56 -3.13254 -0.00000 0.00000 -0.00000 -0.00000 -3.13254 D57 -3.04420 -0.00000 0.00000 -0.00000 -0.00000 -3.04420 D58 0.05841 -0.00000 0.00000 -0.00000 -0.00000 0.05841 D59 -3.14067 -0.00000 0.00000 0.00000 0.00000 -3.14067 D60 -0.04562 -0.00000 0.00000 0.00000 0.00000 -0.04562 D61 0.05060 0.00000 0.00000 -0.00000 -0.00000 0.05060 D62 -3.13753 0.00000 0.00000 0.00000 0.00000 -3.13753 D63 -3.11543 0.00000 0.00000 -0.00000 -0.00000 -3.11543 D64 0.07339 0.00000 0.00000 -0.00000 -0.00000 0.07339 D65 0.07336 -0.00000 0.00000 -0.00000 -0.00000 0.07336 D66 -3.02100 0.00000 0.00000 -0.00000 -0.00000 -3.02100 D67 -0.03432 0.00000 0.00000 0.00000 0.00000 -0.03432 D68 3.05777 0.00000 0.00000 0.00000 0.00000 3.05777 D69 3.07051 -0.00000 0.00000 -0.00000 -0.00000 3.07051 D70 -0.03126 -0.00000 0.00000 0.00000 0.00000 -0.03126 D71 0.06485 0.00000 0.00000 -0.00000 -0.00000 0.06484 D72 -3.12958 -0.00000 0.00000 -0.00000 -0.00000 -3.12959 D73 -3.07519 0.00000 0.00000 -0.00000 -0.00000 -3.07519 D74 0.01356 -0.00000 0.00000 -0.00000 -0.00000 0.01356 D75 0.00379 -0.00000 0.00000 0.00000 0.00000 0.00379 D76 3.13673 0.00000 0.00000 0.00000 0.00000 3.13673 D77 -3.13170 -0.00000 0.00000 0.00000 0.00000 -3.13169 D78 0.00125 0.00000 0.00000 0.00000 0.00000 0.00125 D79 -3.09291 0.00000 0.00000 0.00003 0.00003 -3.09288 D80 0.04883 0.00000 0.00000 0.00003 0.00003 0.04886 D81 0.05781 0.00000 0.00000 0.00003 0.00003 0.05785 D82 -3.08363 0.00000 0.00000 0.00003 0.00003 -3.08360 D83 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D84 0.00631 -0.00000 0.00000 0.00000 0.00000 0.00631 D85 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D86 -3.13543 0.00000 0.00000 0.00000 0.00000 -3.13543 D87 3.13957 0.00000 0.00000 0.00000 0.00000 3.13957 D88 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D89 -0.00187 0.00000 0.00000 -0.00000 -0.00000 -0.00188 D90 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D91 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D92 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D93 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D94 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00336 D95 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D96 3.14108 0.00000 0.00000 0.00000 0.00000 3.14108 D97 3.13938 -0.00000 0.00000 -0.00000 -0.00000 3.13938 D98 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D99 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D100 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D101 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D102 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.14073 -0.00000 0.00000 0.00000 0.00000 -3.14073 D106 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.888242D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176750 5.334064 7.729681 2 9 0 -0.350318 7.448754 1.367387 3 9 0 2.902206 10.173493 4.808710 4 8 0 2.670788 5.922636 5.014253 5 1 0 1.722563 5.726691 4.969647 6 7 0 5.256489 6.050191 1.667479 7 7 0 4.960327 8.130476 2.528256 8 7 0 4.756828 7.180551 3.485589 9 7 0 1.853541 7.720813 8.754271 10 7 0 -0.051096 9.151792 15.999389 11 6 0 5.255940 7.399868 1.464236 12 6 0 4.935173 5.952719 2.948795 13 6 0 4.377064 7.547812 4.835733 14 6 0 2.858301 7.325562 5.114087 15 6 0 1.977287 8.111063 4.077780 16 6 0 1.169443 7.414338 3.168779 17 6 0 0.428492 8.136877 2.240875 18 6 0 0.421599 9.535043 2.219777 19 6 0 1.247566 10.223373 3.098557 20 6 0 2.010480 9.506288 3.984021 21 6 0 2.502481 7.840451 6.461952 22 6 0 2.169843 7.117816 7.592190 23 6 0 1.760429 5.492679 9.363478 24 6 0 1.630357 6.842808 9.744729 25 6 0 1.271621 7.317412 11.095037 26 6 0 1.088982 6.424428 12.164639 27 6 0 0.748923 6.891408 13.427672 28 6 0 0.585926 8.270467 13.641386 29 6 0 0.768069 9.172725 12.578695 30 6 0 1.107610 8.695566 11.320524 31 6 0 0.234531 8.756568 14.942594 32 1 0 5.485337 7.855464 0.510581 33 1 0 4.821734 5.044108 3.520918 34 1 0 1.137635 6.332818 3.132765 35 1 0 -0.268050 10.037131 1.541911 36 1 0 2.501819 8.917387 6.586231 37 1 0 1.622088 4.614071 9.977562 38 1 0 1.213852 5.357024 12.023975 39 1 0 0.610533 6.195832 14.247403 40 1 0 0.642630 10.236756 12.744347 41 1 0 1.248504 9.386033 10.497887 42 1 0 4.628838 8.596369 4.972884 43 1 0 4.941886 6.938272 5.544331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164968 0.000000 3 F 5.698985 5.463132 0.000000 4 O 2.822063 4.975515 4.262111 0.000000 5 H 2.824576 4.498735 4.603424 0.969286 0.000000 6 N 6.837245 5.786391 5.693119 4.231196 4.847432 7 N 6.528633 5.478623 3.689208 4.036920 4.713989 8 N 5.298927 5.535490 3.761380 2.875887 3.677350 9 N 2.617408 7.713434 4.762645 4.229547 4.279844 10 N 9.376909 14.733816 11.618827 11.768998 11.684708 11 C 7.280437 5.607308 4.941516 4.633341 5.250922 12 C 5.554143 5.716239 5.040553 3.065038 3.802078 13 C 4.256407 5.864075 3.011667 2.363143 3.221924 14 C 3.357366 4.934387 2.864593 1.418919 1.966508 15 C 4.592156 3.633542 2.375574 2.479343 2.558426 16 C 5.113124 2.357090 3.647572 2.808022 2.529272 17 C 6.406182 1.357585 4.106196 4.197902 3.863912 18 C 7.147574 2.382231 3.641923 5.090916 4.874201 19 C 6.798238 3.639875 2.380115 4.918515 4.893542 20 C 5.609373 4.080880 1.385803 3.786812 3.916594 21 C 2.827580 5.852050 2.887226 2.408770 2.702449 22 C 1.789057 6.723756 4.197770 2.885335 3.002169 23 C 1.693451 8.498173 6.630202 4.464233 4.400221 24 C 2.575903 8.629606 6.088953 4.930175 4.904655 25 C 4.009807 9.862815 7.094639 6.393669 6.344616 26 C 4.694783 10.940817 8.452985 7.340431 7.256458 27 C 6.077098 12.123095 9.470756 8.684337 8.593180 28 C 6.789804 12.337050 9.327530 9.180762 9.108337 29 C 6.342920 11.398082 8.119651 8.450100 8.407367 30 C 5.033579 10.136322 6.914373 7.064115 7.037473 31 C 8.216561 13.650592 10.574487 10.608416 10.528727 32 H 8.331843 5.912224 5.524467 5.651599 6.210749 33 H 4.979327 6.096732 5.626152 2.761960 3.488494 34 H 4.817562 2.564347 4.546788 2.461464 2.020808 35 H 8.147661 2.595558 4.554239 6.133759 5.855920 36 H 3.775362 6.126002 2.213073 3.386473 3.660756 37 H 2.424667 9.276903 7.698241 5.238946 5.131007 38 H 4.400984 10.972001 8.837927 7.181837 7.082301 39 H 6.758431 12.976435 10.495831 9.464162 9.355933 40 H 7.178913 11.755599 8.251304 9.081817 9.052785 41 H 4.994303 9.469705 5.976751 6.639899 6.646575 42 H 4.924967 6.253688 2.344255 3.314290 4.084299 43 H 3.872365 6.761277 3.894623 2.543695 3.487439 6 7 8 9 10 6 N 0.000000 7 N 2.270734 0.000000 8 N 2.198385 1.363913 0.000000 9 N 8.037018 6.970166 6.039865 0.000000 10 N 15.594680 14.409333 13.549801 7.626734 0.000000 11 C 1.364893 1.324128 2.093581 8.051332 15.572558 12 C 1.324582 2.218133 1.351860 6.806333 14.332304 13 C 3.613045 2.450336 1.449825 4.664016 12.116458 14 C 4.388278 3.428254 2.505482 3.796934 11.414442 15 C 4.561788 3.361536 2.990383 4.694378 12.137636 16 C 4.562756 3.910744 3.608927 5.635569 13.005115 17 C 5.290803 4.540942 4.604169 6.680435 13.804230 18 C 5.985430 4.761093 5.093144 6.931197 13.793042 19 C 5.961115 4.300006 4.660846 6.214267 13.010237 20 C 5.277078 3.565629 3.633169 5.095864 12.196098 21 C 5.811761 4.647482 3.791607 2.385406 9.960074 22 C 6.765309 5.869898 4.853926 1.346880 8.930321 23 C 8.471225 7.994847 6.810058 2.311792 7.791408 24 C 8.889266 8.051353 7.004693 1.342278 6.876006 25 C 10.313286 9.362551 8.370729 2.445516 5.400666 26 C 11.300378 10.524153 9.452551 3.727703 4.841859 27 C 12.622518 11.750255 10.723429 4.873271 3.516119 28 C 13.042938 11.943895 11.032885 5.078667 2.596673 29 C 12.204539 10.939498 10.127365 4.232317 3.517473 30 C 10.834781 9.615962 8.774866 2.844681 4.841748 31 C 14.448987 13.298155 12.417648 6.479917 1.163873 32 H 2.156337 2.102921 3.136384 9.009245 16.499567 33 H 2.153243 3.245035 2.137720 6.585051 14.011772 34 H 4.380856 4.267315 3.733858 5.834414 13.225343 35 H 6.814101 5.651914 6.098142 7.866677 14.486185 36 H 6.324804 4.809434 4.208996 2.559776 9.756017 37 H 9.183072 8.888257 7.652394 3.346918 7.723526 38 H 11.139138 10.578128 9.422418 4.085053 5.639528 39 H 13.411213 12.649189 11.574890 5.834821 3.499272 40 H 12.708738 11.289262 10.582609 4.870008 3.500529 41 H 10.255140 8.880826 8.145233 2.485804 5.657769 42 H 4.219321 2.510607 2.057418 4.771558 11.991417 43 H 3.989693 3.243209 2.081193 4.522606 11.795667 11 12 13 14 15 11 C 0.000000 12 C 2.097868 0.000000 13 C 3.487307 2.533050 0.000000 14 C 4.367564 3.299483 1.559974 0.000000 15 C 4.252761 3.831729 2.578890 1.570710 0.000000 16 C 4.427768 4.045423 3.617373 2.577663 1.401542 17 C 4.944756 5.057853 4.761461 3.849358 2.402843 18 C 5.338601 5.808344 5.141791 4.381364 2.810704 19 C 5.168196 5.644410 4.468799 3.879966 2.439923 20 C 4.617287 4.717349 3.187752 2.598348 1.398765 21 C 5.723008 4.671594 2.498857 1.486088 2.456286 22 C 6.866977 5.528618 3.557355 2.580334 3.657143 23 C 8.846129 7.172084 5.618792 4.756270 5.902674 24 C 9.056586 7.609126 5.669186 4.814950 5.817486 25 C 10.422760 9.035777 6.991119 6.187841 7.097165 26 C 11.524481 9.997374 8.110878 7.324808 8.308497 27 C 12.794356 11.323105 9.349636 8.587995 9.508782 28 C 13.070959 11.773674 9.614285 8.875323 9.665602 29 C 12.116733 10.975799 8.695898 7.968779 8.651872 30 C 10.771903 9.605170 7.352495 6.592548 7.318150 31 C 14.447192 13.183658 10.989555 10.272852 11.022616 32 H 1.081502 3.141338 4.475473 5.326761 5.009655 33 H 3.157227 1.079707 2.862692 3.405626 4.219856 34 H 4.569794 3.820945 3.856192 2.805685 2.181794 35 H 6.121736 6.762786 6.214745 5.466911 3.896396 36 H 6.010232 5.285964 2.908010 2.197315 2.686563 37 H 9.666555 7.884927 6.529559 5.703841 6.867500 38 H 11.489986 9.826595 8.153299 7.370610 8.444500 39 H 13.654263 12.100420 10.227128 9.473448 10.438265 40 H 12.512853 11.520926 9.150005 8.461980 9.022708 41 H 10.080241 9.075680 6.725097 5.985172 6.585928 42 H 3.759719 3.343600 1.087047 2.183962 2.840326 43 H 4.118116 2.776359 1.092096 2.162505 3.509281 16 17 18 19 20 16 C 0.000000 17 C 1.389992 0.000000 18 C 2.440751 1.398342 0.000000 19 C 2.810999 2.399993 1.388623 0.000000 20 C 2.397544 2.723331 2.374431 1.371239 0.000000 21 C 3.578205 4.712409 5.019737 4.308777 3.026090 22 C 4.544809 5.719035 6.145092 5.539658 4.330020 23 C 6.512782 7.713450 8.316587 7.867129 6.716407 24 C 6.616813 7.708886 8.082953 7.466348 6.358016 25 C 7.927509 8.931886 9.187527 8.508166 7.476873 26 C 9.050519 10.092068 10.441341 9.831123 8.790308 27 C 10.280816 11.260476 11.520106 10.864679 9.879861 28 C 10.523733 11.402381 11.492576 10.742572 9.839781 29 C 9.581208 10.395134 10.371040 9.550225 8.690412 30 C 8.252049 9.122136 9.165092 8.363882 7.436176 31 C 11.886899 12.718307 12.747984 11.977436 11.126832 32 H 5.087980 5.352083 5.602122 5.501210 5.183111 33 H 4.368205 5.523070 6.420486 6.306968 5.294210 34 H 1.082586 2.133771 3.405950 3.892258 3.399618 35 H 3.404722 2.141188 1.089592 2.180578 3.381921 36 H 3.964008 4.877500 4.875934 3.929710 2.712879 37 H 7.376037 8.584356 9.265008 8.883989 7.746429 38 H 9.091150 10.200658 10.686711 10.165903 9.082503 39 H 11.159438 12.163779 12.483982 11.871128 10.874556 40 H 9.996754 10.713463 10.550252 9.664750 8.896511 41 H 7.590103 8.391130 8.320642 7.446558 6.559384 42 H 4.076690 5.031691 5.114837 4.194430 2.943060 43 H 4.483437 5.720158 6.182949 5.515587 4.197906 21 22 23 24 25 21 C 0.000000 22 C 1.382131 0.000000 23 C 3.805459 2.438473 0.000000 24 C 3.540129 2.236091 1.408943 0.000000 25 C 4.822246 3.621682 2.562593 1.475558 0.000000 26 C 6.043487 4.749352 3.027458 2.514775 1.405285 27 C 7.245475 6.010252 4.415571 3.787262 2.428143 28 C 7.443276 6.358473 5.234125 4.279367 2.803994 29 C 6.495974 5.572509 4.986495 3.768741 2.428372 30 C 5.126656 4.185464 3.809814 2.487791 1.406077 31 C 8.826333 7.775564 6.641376 5.712146 4.236794 32 H 6.657062 7.854031 9.890979 10.057626 11.405069 33 H 4.674200 5.282806 6.611226 7.221913 8.668246 34 H 3.901186 4.644151 6.317871 6.649883 8.024036 35 H 6.058717 7.146439 9.270581 9.005214 10.051352 36 H 1.084084 2.088209 4.471172 3.878071 4.939903 37 H 4.852230 3.501254 1.080829 2.240882 2.946121 38 H 6.226080 4.863643 2.719447 2.752452 2.170112 39 H 8.179088 6.897345 5.066499 4.661834 3.410629 40 H 6.976375 6.213283 5.931780 4.635967 3.411513 41 H 4.500006 3.799572 4.087438 2.679748 2.153210 42 H 2.703725 3.885040 6.094093 5.902235 7.098408 43 H 2.758015 3.451113 5.176609 5.349643 6.665203 26 27 28 29 30 26 C 0.000000 27 C 1.388871 0.000000 28 C 2.416962 1.405007 0.000000 29 C 2.797778 2.434242 1.405901 0.000000 30 C 2.423003 2.797091 2.416457 1.387790 0.000000 31 C 3.726392 2.457317 1.432800 2.458835 3.726309 32 H 12.537658 13.791819 14.021215 13.024099 11.692952 33 H 9.515915 10.869410 11.435704 10.748069 9.378790 34 H 9.032470 10.317375 10.699999 9.870524 8.521906 35 H 11.302013 12.336982 12.257555 11.118962 9.965616 36 H 6.271331 7.347282 7.339234 6.243453 4.940299 37 H 2.888754 4.225156 5.278870 5.317572 4.327452 38 H 1.083851 2.130930 3.390939 3.881497 3.413502 39 H 2.149204 1.083945 2.161475 3.416328 3.881028 40 H 3.881898 3.416077 2.161986 1.084130 2.149126 41 H 3.402148 3.880254 3.400747 2.146177 1.083202 42 H 8.304773 9.457488 9.570490 8.549039 7.259574 43 H 7.677069 8.929177 9.290394 8.479139 7.152213 31 32 33 34 35 31 C 0.000000 32 H 15.383951 0.000000 33 H 12.856106 4.172076 0.000000 34 H 12.089757 5.300642 3.922247 0.000000 35 H 13.471107 6.238972 7.399503 4.269508 0.000000 36 H 8.659980 6.851466 5.457146 4.524094 5.862692 37 H 6.613406 10.726372 7.218789 7.073899 10.205019 38 H 4.586318 12.531800 9.242115 8.944920 11.574674 39 H 2.679932 14.670323 11.580940 11.127973 13.302519 40 H 2.681379 13.371140 11.379813 10.385965 11.241163 41 H 4.602150 10.956262 8.960936 7.973671 9.106776 42 H 10.896363 4.603768 3.842391 4.549527 6.150356 43 H 10.667368 5.145407 2.774255 4.544728 7.264002 36 37 38 39 40 36 H 0.000000 37 H 5.549197 0.000000 38 H 6.626017 2.215048 0.000000 39 H 8.347298 4.664414 2.451781 0.000000 40 H 6.566560 6.342635 4.965583 4.311528 0.000000 41 H 4.134184 4.814761 4.308487 4.964197 2.477377 42 H 2.688894 7.067252 8.477816 10.388747 8.886864 43 H 3.310042 6.006372 7.640966 9.749631 9.011316 41 42 43 41 H 0.000000 42 H 6.525020 0.000000 43 H 6.646075 1.781527 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): 0.3099630 0.0578091 0.0546214 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7234009819 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41437.chk" B after Tr= -0.000030 0.000016 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 944 575. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2026 726. Error on total polarization charges = 0.01040 SCF Done: E(RB3LYP) = -1754.75204974 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001056 -0.000000140 -0.000000435 2 9 -0.000000618 0.000002304 0.000000208 3 9 0.000001085 0.000000015 0.000000405 4 8 -0.000001031 0.000000122 -0.000000348 5 1 -0.000001126 0.000000584 -0.000000314 6 7 -0.000001292 -0.000000569 -0.000000600 7 7 -0.000000165 -0.000000583 -0.000000154 8 7 -0.000000535 -0.000000658 -0.000000348 9 7 0.000000231 -0.000000173 0.000000057 10 7 0.000001673 -0.000000593 0.000000511 11 6 -0.000000621 -0.000000554 -0.000000338 12 6 -0.000001216 -0.000000644 -0.000000558 13 6 -0.000000219 -0.000000724 -0.000000235 14 6 -0.000000311 -0.000000038 -0.000000109 15 6 -0.000000029 0.000000649 0.000000093 16 6 -0.000000444 0.000001197 0.000000077 17 6 -0.000000172 0.000001762 0.000000294 18 6 0.000000520 0.000001767 0.000000539 19 6 0.000000946 0.000001195 0.000000570 20 6 0.000000713 0.000000611 0.000000400 21 6 0.000000094 -0.000000071 0.000000004 22 6 -0.000000167 -0.000000183 -0.000000085 23 6 -0.000000818 -0.000000271 -0.000000355 24 6 -0.000000081 -0.000000256 -0.000000095 25 6 0.000000270 -0.000000334 0.000000035 26 6 -0.000000081 -0.000000453 -0.000000100 27 6 0.000000282 -0.000000515 0.000000005 28 6 0.000000998 -0.000000469 0.000000287 29 6 0.000001356 -0.000000367 0.000000439 30 6 0.000000994 -0.000000289 0.000000312 31 6 0.000001381 -0.000000543 0.000000399 32 1 -0.000000493 -0.000000470 -0.000000273 33 1 -0.000001612 -0.000000707 -0.000000743 34 1 -0.000001005 0.000001232 -0.000000142 35 1 0.000000717 0.000002240 0.000000701 36 1 0.000000638 -0.000000111 0.000000219 37 1 -0.000001205 -0.000000306 -0.000000511 38 1 -0.000000635 -0.000000482 -0.000000327 39 1 0.000000011 -0.000000598 -0.000000114 40 1 0.000001909 -0.000000330 0.000000646 41 1 0.000001259 -0.000000215 0.000000429 42 1 0.000000318 -0.000000884 -0.000000049 43 1 -0.000000463 -0.000001147 -0.000000395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002304 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000027 RMS 0.000000007 Search for a local minimum. Step number 36 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 36 Trust test= 0.00D+00 RLast= 6.58D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00036 0.00296 0.00399 0.00651 0.00914 Eigenvalues --- 0.01189 0.01465 0.01501 0.01601 0.01733 Eigenvalues --- 0.01756 0.01775 0.01949 0.02006 0.02017 Eigenvalues --- 0.02019 0.02083 0.02084 0.02089 0.02127 Eigenvalues --- 0.02131 0.02149 0.02159 0.02166 0.02245 Eigenvalues --- 0.02286 0.02323 0.02413 0.02419 0.02433 Eigenvalues --- 0.02542 0.04159 0.04256 0.04742 0.05132 Eigenvalues --- 0.05466 0.06478 0.06712 0.07109 0.07480 Eigenvalues --- 0.07803 0.08262 0.09421 0.11740 0.12866 Eigenvalues --- 0.14456 0.15290 0.15815 0.15963 0.15985 Eigenvalues --- 0.16001 0.16004 0.16008 0.16070 0.16129 Eigenvalues --- 0.16244 0.17543 0.18892 0.19616 0.22038 Eigenvalues --- 0.22515 0.22906 0.23075 0.23318 0.23782 Eigenvalues --- 0.23945 0.24228 0.24238 0.24675 0.24979 Eigenvalues --- 0.25029 0.25115 0.25265 0.25727 0.25829 Eigenvalues --- 0.26598 0.28393 0.31195 0.33250 0.33963 Eigenvalues --- 0.34406 0.34665 0.34952 0.35038 0.35292 Eigenvalues --- 0.35385 0.35406 0.35488 0.35576 0.35700 Eigenvalues --- 0.35939 0.36024 0.36339 0.36631 0.38356 Eigenvalues --- 0.39403 0.39703 0.40458 0.41395 0.41909 Eigenvalues --- 0.42326 0.42515 0.44144 0.44794 0.44949 Eigenvalues --- 0.45596 0.45948 0.46127 0.46245 0.47721 Eigenvalues --- 0.48254 0.49354 0.50572 0.50639 0.51152 Eigenvalues --- 0.52248 0.52930 0.53401 0.54375 0.55585 Eigenvalues --- 0.58853 0.65328 1.25619 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.10427678D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.59265514D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003731 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 3.38083 -0.00000 0.00000 -0.00000 -0.00000 3.38083 R2 3.20016 0.00000 0.00000 0.00000 0.00000 3.20016 R3 2.56546 0.00000 0.00000 0.00000 0.00000 2.56546 R4 2.61879 -0.00000 0.00000 -0.00000 -0.00000 2.61879 R5 1.83169 -0.00000 0.00000 0.00000 0.00000 1.83169 R6 2.68137 -0.00000 0.00000 -0.00000 -0.00000 2.68137 R7 2.57927 -0.00000 0.00000 -0.00000 -0.00000 2.57927 R8 2.50310 0.00000 0.00000 0.00000 0.00000 2.50310 R9 2.57742 -0.00000 0.00000 -0.00000 -0.00000 2.57742 R10 2.50224 0.00000 0.00000 0.00000 0.00000 2.50224 R11 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R12 2.73977 -0.00000 0.00000 0.00000 0.00000 2.73977 R13 2.54523 0.00000 0.00000 -0.00000 -0.00000 2.54523 R14 2.53654 -0.00000 0.00000 0.00000 0.00000 2.53654 R15 2.19940 0.00000 0.00000 -0.00000 -0.00000 2.19940 R16 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R17 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R18 2.94792 -0.00000 0.00000 -0.00000 -0.00000 2.94792 R19 2.05422 -0.00000 0.00000 -0.00000 -0.00000 2.05422 R20 2.06376 -0.00000 0.00000 0.00000 0.00000 2.06376 R21 2.96821 0.00000 0.00000 0.00000 0.00000 2.96821 R22 2.80830 -0.00000 0.00000 -0.00000 -0.00000 2.80830 R23 2.64853 -0.00000 0.00000 -0.00000 -0.00000 2.64853 R24 2.64328 -0.00000 0.00000 -0.00000 -0.00000 2.64328 R25 2.62670 -0.00000 0.00000 -0.00000 -0.00000 2.62670 R26 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R27 2.64248 0.00000 0.00000 0.00000 0.00000 2.64248 R28 2.62412 -0.00000 0.00000 -0.00000 -0.00000 2.62412 R29 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R30 2.59127 0.00000 0.00000 0.00000 0.00000 2.59127 R31 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R32 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R33 2.66252 0.00000 0.00000 0.00000 0.00000 2.66252 R34 2.04247 -0.00000 0.00000 0.00000 0.00000 2.04247 R35 2.78840 0.00000 0.00000 0.00000 0.00000 2.78840 R36 2.65560 0.00000 0.00000 0.00000 0.00000 2.65560 R37 2.65710 0.00000 0.00000 0.00000 0.00000 2.65710 R38 2.62459 -0.00000 0.00000 -0.00000 -0.00000 2.62459 R39 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R40 2.65508 -0.00000 0.00000 -0.00000 -0.00000 2.65508 R41 2.04836 -0.00000 0.00000 0.00000 0.00000 2.04836 R42 2.65677 -0.00000 0.00000 -0.00000 -0.00000 2.65677 R43 2.70760 -0.00000 0.00000 -0.00000 -0.00000 2.70760 R44 2.62254 -0.00000 0.00000 -0.00000 -0.00000 2.62254 R45 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R46 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 A1 1.55060 -0.00000 0.00000 0.00000 0.00000 1.55060 A2 1.90964 0.00000 0.00000 0.00000 0.00000 1.90964 A3 1.78924 -0.00000 0.00000 -0.00000 -0.00000 1.78924 A4 1.78548 -0.00000 0.00000 -0.00000 -0.00000 1.78548 A5 1.91153 0.00000 0.00000 0.00000 0.00000 1.91153 A6 2.11332 -0.00000 0.00000 -0.00000 -0.00000 2.11332 A7 2.25804 -0.00000 0.00000 -0.00000 -0.00000 2.25804 A8 1.96368 -0.00000 0.00000 0.00000 0.00000 1.96368 A9 2.01092 0.00000 0.00000 0.00000 0.00000 2.01092 A10 2.15051 0.00000 0.00000 0.00000 0.00000 2.15051 A11 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A12 1.92759 -0.00000 0.00000 -0.00000 -0.00000 1.92759 A13 2.21429 -0.00000 0.00000 -0.00000 -0.00000 2.21429 A14 2.14130 0.00000 0.00000 0.00000 0.00000 2.14130 A15 1.96611 -0.00000 0.00000 -0.00000 -0.00000 1.96611 A16 1.87672 0.00000 0.00000 -0.00000 -0.00000 1.87672 A17 1.90432 0.00000 0.00000 0.00000 0.00000 1.90432 A18 1.91815 -0.00000 0.00000 -0.00000 -0.00000 1.91815 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91423 -0.00000 0.00000 0.00000 0.00000 1.91423 A21 1.83068 0.00000 0.00000 0.00000 0.00000 1.83068 A22 1.95402 0.00000 0.00000 0.00000 0.00000 1.95402 A23 1.95491 -0.00000 0.00000 0.00000 0.00000 1.95491 A24 1.93597 -0.00000 0.00000 -0.00000 -0.00000 1.93597 A25 1.92366 0.00000 0.00000 0.00000 0.00000 1.92366 A26 1.86590 -0.00000 0.00000 -0.00000 -0.00000 1.86590 A27 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A28 2.12909 0.00000 0.00000 -0.00000 -0.00000 2.12909 A29 2.05563 0.00000 0.00000 0.00000 0.00000 2.05563 A30 2.07351 -0.00000 0.00000 -0.00000 -0.00000 2.07351 A31 2.13546 0.00000 0.00000 0.00000 0.00000 2.13546 A32 2.07309 -0.00000 0.00000 -0.00000 -0.00000 2.07309 A33 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06217 A34 2.08780 0.00000 0.00000 -0.00000 -0.00000 2.08780 A35 2.13229 0.00000 0.00000 0.00000 0.00000 2.13229 A36 2.07505 0.00000 0.00000 -0.00000 -0.00000 2.07505 A37 2.06377 0.00000 0.00000 0.00000 0.00000 2.06378 A38 2.14334 -0.00000 0.00000 -0.00000 -0.00000 2.14334 A39 2.07187 -0.00000 0.00000 0.00000 0.00000 2.07187 A40 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 A41 2.08347 -0.00000 0.00000 0.00000 0.00000 2.08347 A42 2.15520 -0.00000 0.00000 -0.00000 -0.00000 2.15520 A43 2.23720 -0.00000 0.00000 0.00000 0.00000 2.23720 A44 2.03567 0.00000 0.00000 0.00000 0.00000 2.03567 A45 2.01031 0.00000 0.00000 -0.00000 -0.00000 2.01031 A46 1.96164 0.00000 0.00000 0.00000 0.00000 1.96164 A47 2.19347 0.00000 0.00000 0.00000 0.00000 2.19347 A48 2.12703 -0.00000 0.00000 -0.00000 -0.00000 2.12703 A49 1.95359 -0.00000 0.00000 -0.00000 -0.00000 1.95359 A50 2.09841 -0.00000 0.00000 -0.00000 -0.00000 2.09841 A51 2.23117 0.00000 0.00000 0.00000 0.00000 2.23117 A52 1.99521 -0.00000 0.00000 -0.00000 -0.00000 1.99521 A53 2.10051 -0.00000 0.00000 -0.00000 -0.00000 2.10051 A54 2.18742 0.00000 0.00000 0.00000 0.00000 2.18742 A55 2.12202 0.00000 0.00000 0.00000 0.00000 2.12202 A56 2.08331 -0.00000 0.00000 -0.00000 -0.00000 2.08331 A57 2.07786 -0.00000 0.00000 -0.00000 -0.00000 2.07786 A58 2.10637 -0.00000 0.00000 0.00000 0.00000 2.10637 A59 2.10837 0.00000 0.00000 0.00000 0.00000 2.10837 A60 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 A61 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A62 2.09813 -0.00000 0.00000 -0.00000 -0.00000 2.09813 A63 2.09441 0.00000 0.00000 0.00000 0.00000 2.09441 A64 2.09429 0.00000 0.00000 -0.00000 -0.00000 2.09429 A65 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A66 2.09497 -0.00000 0.00000 0.00000 0.00000 2.09498 A67 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A68 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A69 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A70 2.10706 -0.00000 0.00000 0.00000 0.00000 2.10706 A71 2.08038 -0.00000 0.00000 -0.00000 -0.00000 2.08038 A72 2.09575 0.00000 0.00000 -0.00000 -0.00000 2.09575 A73 3.14194 0.00000 0.00000 -0.00000 -0.00000 3.14194 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00680 0.00000 0.00000 0.00000 0.00000 -0.00680 D2 3.08626 0.00000 0.00000 0.00000 0.00000 3.08626 D3 0.00169 -0.00000 0.00000 0.00000 0.00000 0.00169 D4 3.13769 -0.00000 0.00000 0.00000 0.00000 3.13770 D5 -2.91225 0.00000 0.00000 0.00000 0.00000 -2.91224 D6 -0.81135 0.00000 0.00000 0.00000 0.00000 -0.81135 D7 1.28441 -0.00000 0.00000 0.00000 0.00000 1.28441 D8 0.00206 -0.00000 0.00000 0.00000 0.00000 0.00206 D9 3.13620 0.00000 0.00000 0.00000 0.00000 3.13620 D10 -0.00402 0.00000 0.00000 -0.00000 -0.00000 -0.00402 D11 3.13781 0.00000 0.00000 0.00000 0.00000 3.13781 D12 -0.00319 0.00000 0.00000 -0.00000 -0.00000 -0.00319 D13 -3.12097 0.00000 0.00000 0.00000 0.00000 -3.12097 D14 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D15 -3.13359 -0.00000 0.00000 0.00000 0.00000 -3.13359 D16 0.00478 -0.00000 0.00000 0.00000 0.00000 0.00478 D17 -3.13704 -0.00000 0.00000 0.00000 0.00000 -3.13704 D18 3.11999 -0.00000 0.00000 -0.00000 -0.00000 3.11999 D19 -0.02183 -0.00000 0.00000 -0.00000 -0.00000 -0.02183 D20 1.78876 -0.00000 0.00000 0.00000 0.00000 1.78876 D21 -0.32726 -0.00000 0.00000 0.00000 0.00000 -0.32726 D22 -2.40229 -0.00000 0.00000 0.00000 0.00000 -2.40229 D23 -1.32381 -0.00000 0.00000 0.00000 0.00000 -1.32380 D24 2.84337 0.00000 0.00000 0.00000 0.00000 2.84337 D25 0.76833 -0.00000 0.00000 0.00000 0.00000 0.76833 D26 0.01026 -0.00000 0.00000 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0.12734 -0.00000 0.00000 -0.00001 -0.00001 0.12733 D46 -3.01583 -0.00000 0.00000 -0.00000 -0.00000 -3.01583 D47 -1.90376 -0.00000 0.00000 -0.00001 -0.00001 -1.90377 D48 1.23625 -0.00000 0.00000 -0.00000 -0.00000 1.23625 D49 2.27379 -0.00000 0.00000 -0.00001 -0.00001 2.27379 D50 -0.86938 -0.00000 0.00000 -0.00000 -0.00000 -0.86938 D51 -3.11221 -0.00000 0.00000 -0.00000 -0.00000 -3.11221 D52 -0.02217 -0.00000 0.00000 -0.00000 -0.00000 -0.02217 D53 -0.01905 -0.00000 0.00000 -0.00000 -0.00000 -0.01905 D54 3.07100 -0.00000 0.00000 -0.00000 -0.00000 3.07100 D55 0.04803 0.00000 0.00000 0.00000 0.00000 0.04803 D56 -3.13254 0.00000 0.00000 0.00000 0.00000 -3.13254 D57 -3.04420 -0.00000 0.00000 -0.00000 -0.00000 -3.04420 D58 0.05841 0.00000 0.00000 0.00000 0.00000 0.05841 D59 -3.14067 -0.00000 0.00000 -0.00000 -0.00000 -3.14067 D60 -0.04562 0.00000 0.00000 -0.00000 -0.00000 -0.04562 D61 0.05060 -0.00000 0.00000 0.00000 0.00000 0.05060 D62 -3.13753 0.00000 0.00000 0.00000 0.00000 -3.13753 D63 -3.11543 0.00000 0.00000 0.00000 0.00000 -3.11543 D64 0.07339 0.00000 0.00000 0.00000 0.00000 0.07339 D65 0.07336 0.00000 0.00000 0.00000 0.00000 0.07336 D66 -3.02100 -0.00000 0.00000 0.00000 0.00000 -3.02100 D67 -0.03432 -0.00000 0.00000 0.00000 0.00000 -0.03432 D68 3.05777 0.00000 0.00000 -0.00000 -0.00000 3.05777 D69 3.07051 0.00000 0.00000 0.00000 0.00000 3.07051 D70 -0.03126 0.00000 0.00000 -0.00000 -0.00000 -0.03126 D71 0.06484 -0.00000 0.00000 0.00000 0.00000 0.06485 D72 -3.12959 0.00000 0.00000 0.00001 0.00001 -3.12958 D73 -3.07519 -0.00000 0.00000 0.00000 0.00000 -3.07519 D74 0.01356 -0.00000 0.00000 0.00000 0.00000 0.01357 D75 0.00379 0.00000 0.00000 -0.00000 -0.00000 0.00379 D76 3.13673 -0.00000 0.00000 -0.00000 -0.00000 3.13673 D77 -3.13169 0.00000 0.00000 -0.00001 -0.00001 -3.13170 D78 0.00125 -0.00000 0.00000 -0.00000 -0.00000 0.00125 D79 -3.09288 -0.00000 0.00000 -0.00006 -0.00006 -3.09294 D80 0.04886 -0.00000 0.00000 -0.00006 -0.00006 0.04880 D81 0.05785 -0.00000 0.00000 -0.00006 -0.00006 0.05779 D82 -3.08360 -0.00000 0.00000 -0.00006 -0.00006 -3.08366 D83 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D84 0.00631 -0.00000 0.00000 -0.00000 -0.00000 0.00631 D85 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D86 -3.13543 -0.00000 0.00000 -0.00001 -0.00001 -3.13544 D87 3.13957 -0.00000 0.00000 -0.00000 -0.00000 3.13957 D88 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D89 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00187 D90 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D91 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D92 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D93 3.13688 0.00000 0.00000 0.00001 0.00001 3.13688 D94 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D95 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D96 3.14108 -0.00000 0.00000 -0.00000 -0.00000 3.14108 D97 3.13938 0.00000 0.00000 0.00000 0.00000 3.13938 D98 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D99 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D100 -3.14107 0.00000 0.00000 -0.00000 -0.00000 -3.14107 D101 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D102 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D105 -3.14073 -0.00000 0.00000 -0.00000 -0.00000 -3.14073 D106 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.642084D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176774 5.334062 7.729686 2 9 0 -0.350329 7.448728 1.367406 3 9 0 2.902195 10.173492 4.808708 4 8 0 2.670808 5.922634 5.014257 5 1 0 1.722584 5.726682 4.969653 6 7 0 5.256488 6.050210 1.667467 7 7 0 4.960318 8.130492 2.528248 8 7 0 4.756831 7.180564 3.485581 9 7 0 1.853551 7.720811 8.754273 10 7 0 -0.051115 9.151800 15.999380 11 6 0 5.255930 7.399886 1.464225 12 6 0 4.935180 5.952734 2.948785 13 6 0 4.377072 7.547822 4.835728 14 6 0 2.858311 7.325562 5.114089 15 6 0 1.977287 8.111055 4.077785 16 6 0 1.169443 7.414323 3.168789 17 6 0 0.428481 8.136856 2.240889 18 6 0 0.421579 9.535022 2.219790 19 6 0 1.247545 10.223359 3.098564 20 6 0 2.010469 9.506280 3.984025 21 6 0 2.502493 7.840449 6.461955 22 6 0 2.169859 7.117814 7.592193 23 6 0 1.760447 5.492677 9.363482 24 6 0 1.630367 6.842806 9.744731 25 6 0 1.271624 7.317412 11.095037 26 6 0 1.088917 6.424425 12.164625 27 6 0 0.748852 6.891407 13.427656 28 6 0 0.585917 8.270472 13.641381 29 6 0 0.768127 9.172732 12.578704 30 6 0 1.107673 8.695571 11.320535 31 6 0 0.234516 8.756575 14.942587 32 1 0 5.485319 7.855484 0.510570 33 1 0 4.821749 5.044122 3.520908 34 1 0 1.137642 6.332804 3.132776 35 1 0 -0.268078 10.037105 1.541928 36 1 0 2.501825 8.917386 6.586233 37 1 0 1.622114 4.614068 9.977567 38 1 0 1.213733 5.357015 12.023951 39 1 0 0.610409 6.195829 14.247376 40 1 0 0.642735 10.236767 12.744365 41 1 0 1.248618 9.386040 10.497910 42 1 0 4.628838 8.596381 4.972878 43 1 0 4.941901 6.938285 5.544322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164961 0.000000 3 F 5.698986 5.463132 0.000000 4 O 2.822063 4.975515 4.262111 0.000000 5 H 2.824575 4.498732 4.603424 0.969286 0.000000 6 N 6.837252 5.786388 5.693115 4.231196 4.847431 7 N 6.528637 5.478625 3.689203 4.036922 4.713989 8 N 5.298933 5.535491 3.761377 2.875888 3.677349 9 N 2.617407 7.713424 4.762645 4.229547 4.279842 10 N 9.376910 14.733792 11.618822 11.768997 11.684704 11 C 7.280442 5.607308 4.941511 4.633342 5.250921 12 C 5.554149 5.716237 5.040550 3.065039 3.802076 13 C 4.256412 5.864076 3.011667 2.363143 3.221924 14 C 3.357367 4.934387 2.864593 1.418919 1.966508 15 C 4.592153 3.633542 2.375574 2.479343 2.558425 16 C 5.113119 2.357090 3.647572 2.808022 2.529271 17 C 6.406176 1.357585 4.106196 4.197902 3.863910 18 C 7.147568 2.382231 3.641922 5.090916 4.874199 19 C 6.798234 3.639875 2.380114 4.918515 4.893541 20 C 5.609371 4.080881 1.385803 3.786812 3.916594 21 C 2.827580 5.852048 2.887227 2.408770 2.702450 22 C 1.789056 6.723750 4.197770 2.885335 3.002169 23 C 1.693451 8.498161 6.630202 4.464233 4.400218 24 C 2.575903 8.629593 6.088953 4.930175 4.904652 25 C 4.009808 9.862797 7.094638 6.393669 6.344613 26 C 4.694785 10.940775 8.452987 7.340432 7.256445 27 C 6.077100 12.123053 9.470756 8.684337 8.593168 28 C 6.789806 12.337029 9.327526 9.180761 9.108334 29 C 6.342921 11.398084 8.119643 8.450100 8.407372 30 C 5.033579 10.136329 6.914366 7.064115 7.037480 31 C 8.216562 13.650569 10.574482 10.608415 10.528723 32 H 8.331847 5.912225 5.524462 5.651600 6.210749 33 H 4.979335 6.096728 5.626150 2.761960 3.488492 34 H 4.817558 2.564347 4.546789 2.461465 2.020806 35 H 8.147655 2.595558 4.554238 6.133759 5.855919 36 H 3.775361 6.126001 2.213074 3.386473 3.660757 37 H 2.424667 9.276890 7.698241 5.238946 5.131004 38 H 4.400986 10.971941 8.837934 7.181838 7.082280 39 H 6.758433 12.976378 10.495834 9.464162 9.355916 40 H 7.178913 11.755617 8.251292 9.081817 9.052794 41 H 4.994303 9.469736 5.976739 6.639898 6.646590 42 H 4.924971 6.253690 2.344255 3.314290 4.084299 43 H 3.872373 6.761278 3.894624 2.543694 3.487439 6 7 8 9 10 6 N 0.000000 7 N 2.270734 0.000000 8 N 2.198385 1.363913 0.000000 9 N 8.037021 6.970167 6.039869 0.000000 10 N 15.594686 14.409335 13.549807 7.626733 0.000000 11 C 1.364893 1.324128 2.093581 8.051334 15.572561 12 C 1.324582 2.218133 1.351860 6.806337 14.332313 13 C 3.613045 2.450336 1.449825 4.664020 12.116465 14 C 4.388278 3.428254 2.505482 3.796933 11.414441 15 C 4.561784 3.361535 2.990382 4.694373 12.137627 16 C 4.562753 3.910745 3.608927 5.635562 13.005100 17 C 5.290799 4.540943 4.604169 6.680426 13.804209 18 C 5.985426 4.761093 5.093144 6.931188 13.793019 19 C 5.961110 4.300004 4.660844 6.214260 13.010219 20 C 5.277073 3.565626 3.633167 5.095860 12.196087 21 C 5.811760 4.647481 3.791607 2.385406 9.960072 22 C 6.765311 5.869900 4.853929 1.346880 8.930320 23 C 8.471233 7.994853 6.810066 2.311792 7.791411 24 C 8.889273 8.051357 7.004700 1.342278 6.876006 25 C 10.313293 9.362555 8.370735 2.445515 5.400667 26 C 11.300399 10.524171 9.452573 3.727705 4.841858 27 C 12.622537 11.750271 10.723449 4.873271 3.516119 28 C 13.042945 11.943898 11.032891 5.078666 2.596673 29 C 12.204533 10.939488 10.127358 4.232315 3.517474 30 C 10.834774 9.615951 8.774857 2.844678 4.841748 31 C 14.448994 13.298158 12.417654 6.479916 1.163873 32 H 2.156337 2.102921 3.136384 9.009246 16.499569 33 H 2.153243 3.245035 2.137720 6.585057 14.011784 34 H 4.380854 4.267317 3.733859 5.834408 13.225330 35 H 6.814097 5.651914 6.098141 7.866667 14.486157 36 H 6.324802 4.809432 4.208995 2.559775 9.756013 37 H 9.183079 8.888262 7.652401 3.346918 7.723531 38 H 11.139172 10.578159 9.422453 4.085057 5.639528 39 H 13.411240 12.649213 11.574918 5.834822 3.499272 40 H 12.708724 11.289241 10.582591 4.870005 3.500529 41 H 10.255121 8.880801 8.145209 2.485800 5.657769 42 H 4.219321 2.510607 2.057418 4.771561 11.991422 43 H 3.989693 3.243209 2.081193 4.522614 11.795681 11 12 13 14 15 11 C 0.000000 12 C 2.097868 0.000000 13 C 3.487307 2.533050 0.000000 14 C 4.367563 3.299482 1.559974 0.000000 15 C 4.252759 3.831726 2.578890 1.570710 0.000000 16 C 4.427768 4.045420 3.617373 2.577663 1.401542 17 C 4.944754 5.057850 4.761462 3.849358 2.402843 18 C 5.338599 5.808341 5.141791 4.381364 2.810704 19 C 5.168192 5.644406 4.468800 3.879966 2.439923 20 C 4.617283 4.717345 3.187752 2.598348 1.398765 21 C 5.723007 4.671594 2.498857 1.486088 2.456285 22 C 6.866978 5.528621 3.557358 2.580334 3.657140 23 C 8.846135 7.172093 5.618799 4.756270 5.902670 24 C 9.056591 7.609133 5.669193 4.814950 5.817482 25 C 10.422765 9.035785 6.991126 6.187841 7.097158 26 C 11.524499 9.997397 8.110901 7.324811 8.308484 27 C 12.794373 11.323126 9.349657 8.587997 9.508768 28 C 13.070963 11.773683 9.614292 8.875322 9.665593 29 C 12.116724 10.975794 8.695889 7.968775 8.651869 30 C 10.771893 9.605164 7.352484 6.592544 7.318150 31 C 14.447195 13.183666 10.989561 10.272851 11.022607 32 H 1.081502 3.141338 4.475473 5.326760 5.009653 33 H 3.157227 1.079707 2.862692 3.405625 4.219853 34 H 4.569795 3.820943 3.856192 2.805686 2.181794 35 H 6.121734 6.762783 6.214746 5.466911 3.896396 36 H 6.010230 5.285963 2.908010 2.197315 2.686563 37 H 9.666561 7.884936 6.529565 5.703841 6.867496 38 H 11.490017 9.826631 8.153336 7.370617 8.444484 39 H 13.654287 12.100450 10.227157 9.473451 10.438248 40 H 12.512834 11.520912 9.149986 8.461974 9.022710 41 H 10.080219 9.075660 6.725070 5.985165 6.585935 42 H 3.759719 3.343601 1.087047 2.183962 2.840327 43 H 4.118117 2.776359 1.092096 2.162505 3.509281 16 17 18 19 20 16 C 0.000000 17 C 1.389992 0.000000 18 C 2.440751 1.398342 0.000000 19 C 2.810999 2.399993 1.388623 0.000000 20 C 2.397544 2.723332 2.374432 1.371239 0.000000 21 C 3.578204 4.712408 5.019736 4.308776 3.026089 22 C 4.544804 5.719030 6.145087 5.539655 4.330017 23 C 6.512774 7.713440 8.316577 7.867122 6.716403 24 C 6.616804 7.708875 8.082941 7.466340 6.358011 25 C 7.927498 8.931871 9.187512 8.508154 7.476866 26 C 9.050494 10.092034 10.441307 9.831100 8.790296 27 C 10.280791 11.260441 11.520072 10.864655 9.879848 28 C 10.523719 11.402362 11.492556 10.742556 9.839771 29 C 9.581208 10.395134 10.371039 9.550220 8.690407 30 C 8.252053 9.122141 9.165095 8.363881 7.436173 31 C 11.886885 12.718287 12.747962 11.977419 11.126821 32 H 5.087980 5.352082 5.602119 5.501206 5.183107 33 H 4.368201 5.523066 6.420482 6.306965 5.294207 34 H 1.082586 2.133771 3.405950 3.892258 3.399619 35 H 3.404722 2.141188 1.089592 2.180578 3.381922 36 H 3.964008 4.877499 4.875933 3.929710 2.712879 37 H 7.376028 8.584346 9.264997 8.883982 7.746425 38 H 9.091114 10.200610 10.686665 10.165873 9.082488 39 H 11.159405 12.163734 12.483937 11.871097 10.874540 40 H 9.996762 10.713475 10.550262 9.664753 8.896509 41 H 7.590121 8.391155 8.320664 7.446571 6.559388 42 H 4.076691 5.031693 5.114838 4.194431 2.943060 43 H 4.483437 5.720158 6.182950 5.515587 4.197906 21 22 23 24 25 21 C 0.000000 22 C 1.382131 0.000000 23 C 3.805460 2.438473 0.000000 24 C 3.540130 2.236091 1.408943 0.000000 25 C 4.822246 3.621682 2.562594 1.475558 0.000000 26 C 6.043490 4.749354 3.027459 2.514776 1.405285 27 C 7.245476 6.010253 4.415572 3.787263 2.428143 28 C 7.443275 6.358472 5.234127 4.279367 2.803995 29 C 6.495970 5.572507 4.986497 3.768742 2.428372 30 C 5.126652 4.185462 3.809816 2.487791 1.406077 31 C 8.826332 7.775563 6.641378 5.712146 4.236794 32 H 6.657060 7.854032 9.890984 10.057629 11.405073 33 H 4.674200 5.282810 6.611236 7.221923 8.668256 34 H 3.901185 4.644148 6.317863 6.649874 8.024026 35 H 6.058715 7.146433 9.270569 9.005200 10.051334 36 H 1.084084 2.088209 4.471172 3.878071 4.939901 37 H 4.852230 3.501254 1.080829 2.240882 2.946124 38 H 6.226086 4.863647 2.719448 2.752453 2.170112 39 H 8.179091 6.897347 5.066500 4.661834 3.410629 40 H 6.976369 6.213281 5.931782 4.635967 3.411513 41 H 4.499998 3.799569 4.087440 2.679748 2.153210 42 H 2.703725 3.885042 6.094100 5.902241 7.098414 43 H 2.758017 3.451119 5.176621 5.349655 6.665216 26 27 28 29 30 26 C 0.000000 27 C 1.388871 0.000000 28 C 2.416962 1.405007 0.000000 29 C 2.797778 2.434242 1.405901 0.000000 30 C 2.423003 2.797090 2.416457 1.387790 0.000000 31 C 3.726392 2.457317 1.432800 2.458835 3.726309 32 H 12.537674 13.791833 14.021218 13.024089 11.692941 33 H 9.515940 10.869434 11.435715 10.748067 9.378786 34 H 9.032445 10.317351 10.699987 9.870526 8.521911 35 H 11.301973 12.336940 12.257531 11.118961 9.965620 36 H 6.271333 7.347283 7.339231 6.243446 4.940292 37 H 2.888756 4.225159 5.278875 5.317577 4.327456 38 H 1.083850 2.130930 3.390938 3.881496 3.413502 39 H 2.149204 1.083945 2.161475 3.416328 3.881028 40 H 3.881898 3.416077 2.161986 1.084129 2.149126 41 H 3.402148 3.880254 3.400747 2.146177 1.083202 42 H 8.304798 9.457510 9.570495 8.549027 7.259559 43 H 7.677105 8.929210 9.290408 8.479131 7.152202 31 32 33 34 35 31 C 0.000000 32 H 15.383953 0.000000 33 H 12.856118 4.172076 0.000000 34 H 12.089745 5.300643 3.922244 0.000000 35 H 13.471081 6.238969 7.399499 4.269508 0.000000 36 H 8.659977 6.851463 5.457145 4.524094 5.862692 37 H 6.613411 10.726377 7.218799 7.073891 10.205007 38 H 4.586318 12.531829 9.242155 8.944883 11.574619 39 H 2.679932 14.670345 11.580973 11.127940 13.302464 40 H 2.681379 13.371120 11.379802 10.385976 11.241177 41 H 4.602150 10.956239 8.960919 7.973691 9.106803 42 H 10.896368 4.603767 3.842392 4.549528 6.150357 43 H 10.667381 5.145408 2.774256 4.544728 7.264002 36 37 38 39 40 36 H 0.000000 37 H 5.549197 0.000000 38 H 6.626024 2.215046 0.000000 39 H 8.347301 4.664416 2.451780 0.000000 40 H 6.566550 6.342641 4.965583 4.311527 0.000000 41 H 4.134172 4.814766 4.308487 4.964197 2.477376 42 H 2.688893 7.067257 8.477857 10.388779 8.886839 43 H 3.310043 6.006383 7.641023 9.749677 9.011294 41 42 43 41 H 0.000000 42 H 6.524985 0.000000 43 H 6.646041 1.781527 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): 0.3099628 0.0578091 0.0546215 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7236287403 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41437.chk" B after Tr= 0.000054 -0.000030 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2756. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3399 2721. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2139. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1720 222. Error on total polarization charges = 0.01040 SCF Done: E(RB3LYP) = -1754.75204974 A.U. after 5 cycles NFock= 5 Conv=0.71D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001059 -0.000000193 -0.000000432 2 9 -0.000000593 0.000002333 0.000000236 3 9 0.000001166 0.000000046 0.000000460 4 8 -0.000001038 0.000000082 -0.000000386 5 1 -0.000001107 0.000000597 -0.000000301 6 7 -0.000001303 -0.000000607 -0.000000570 7 7 -0.000000123 -0.000000623 -0.000000191 8 7 -0.000000586 -0.000000677 -0.000000303 9 7 0.000000273 -0.000000215 0.000000005 10 7 0.000001674 -0.000000588 0.000000529 11 6 -0.000000633 -0.000000463 -0.000000357 12 6 -0.000001162 -0.000000656 -0.000000592 13 6 -0.000000269 -0.000000743 -0.000000226 14 6 -0.000000235 0.000000015 -0.000000102 15 6 -0.000000010 0.000000630 0.000000169 16 6 -0.000000468 0.000001252 0.000000035 17 6 -0.000000202 0.000001705 0.000000229 18 6 0.000000560 0.000001793 0.000000562 19 6 0.000001006 0.000001122 0.000000633 20 6 0.000000548 0.000000628 0.000000268 21 6 0.000000050 -0.000000110 0.000000010 22 6 -0.000000188 -0.000000038 -0.000000077 23 6 -0.000000814 -0.000000242 -0.000000347 24 6 -0.000000139 -0.000000272 -0.000000065 25 6 0.000000273 -0.000000346 0.000000059 26 6 -0.000000063 -0.000000449 -0.000000143 27 6 0.000000286 -0.000000480 0.000000032 28 6 0.000000998 -0.000000465 0.000000289 29 6 0.000001336 -0.000000364 0.000000445 30 6 0.000000983 -0.000000303 0.000000312 31 6 0.000001379 -0.000000554 0.000000373 32 1 -0.000000486 -0.000000474 -0.000000282 33 1 -0.000001623 -0.000000695 -0.000000727 34 1 -0.000001000 0.000001226 -0.000000119 35 1 0.000000693 0.000002224 0.000000690 36 1 0.000000653 -0.000000114 0.000000205 37 1 -0.000001199 -0.000000321 -0.000000491 38 1 -0.000000614 -0.000000489 -0.000000332 39 1 0.000000019 -0.000000595 -0.000000112 40 1 0.000001901 -0.000000341 0.000000644 41 1 0.000001253 -0.000000214 0.000000417 42 1 0.000000336 -0.000000882 -0.000000051 43 1 -0.000000470 -0.000001141 -0.000000395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002333 RMS 0.000000727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000018 Search for a local minimum. Step number 37 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 37 DE= 2.46D-11 DEPred=-2.64D-12 R=-9.29D+00 Trust test=-9.29D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00040 0.00286 0.00400 0.00656 0.00914 Eigenvalues --- 0.01188 0.01464 0.01501 0.01602 0.01734 Eigenvalues --- 0.01756 0.01781 0.01950 0.02006 0.02016 Eigenvalues --- 0.02019 0.02081 0.02083 0.02088 0.02128 Eigenvalues --- 0.02131 0.02150 0.02159 0.02166 0.02247 Eigenvalues --- 0.02292 0.02323 0.02414 0.02417 0.02433 Eigenvalues --- 0.02545 0.04169 0.04258 0.04747 0.05133 Eigenvalues --- 0.05466 0.06474 0.06698 0.07109 0.07466 Eigenvalues --- 0.07793 0.08262 0.09420 0.11687 0.12861 Eigenvalues --- 0.14449 0.15283 0.15812 0.15963 0.15986 Eigenvalues --- 0.16001 0.16004 0.16008 0.16069 0.16124 Eigenvalues --- 0.16243 0.17543 0.18874 0.19612 0.22037 Eigenvalues --- 0.22508 0.22903 0.23077 0.23304 0.23784 Eigenvalues --- 0.23947 0.24219 0.24245 0.24672 0.24976 Eigenvalues --- 0.25020 0.25113 0.25267 0.25740 0.25837 Eigenvalues --- 0.26596 0.28411 0.31205 0.33249 0.33982 Eigenvalues --- 0.34404 0.34671 0.34949 0.35038 0.35291 Eigenvalues --- 0.35386 0.35406 0.35489 0.35575 0.35702 Eigenvalues --- 0.35939 0.36025 0.36329 0.36634 0.38347 Eigenvalues --- 0.39420 0.39676 0.40456 0.41395 0.41910 Eigenvalues --- 0.42319 0.42516 0.44147 0.44798 0.44948 Eigenvalues --- 0.45563 0.45949 0.46126 0.46234 0.47752 Eigenvalues --- 0.48223 0.49328 0.50556 0.50643 0.51123 Eigenvalues --- 0.52221 0.52917 0.53411 0.54382 0.55588 Eigenvalues --- 0.58855 0.65352 1.25620 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-5.98299729D-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: 0.30817 0.69183 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002554 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 3.38083 0.00000 0.00000 -0.00000 0.00000 3.38083 R2 3.20016 0.00000 -0.00000 0.00000 -0.00000 3.20016 R3 2.56546 -0.00000 -0.00000 -0.00000 -0.00000 2.56546 R4 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R5 1.83169 -0.00000 -0.00000 -0.00000 -0.00000 1.83169 R6 2.68137 0.00000 0.00000 -0.00000 0.00000 2.68137 R7 2.57927 0.00000 0.00000 0.00000 0.00000 2.57927 R8 2.50310 -0.00000 -0.00000 -0.00000 -0.00000 2.50310 R9 2.57742 0.00000 0.00000 -0.00000 0.00000 2.57742 R10 2.50224 -0.00000 -0.00000 0.00000 -0.00000 2.50224 R11 2.55464 -0.00000 0.00000 -0.00000 0.00000 2.55464 R12 2.73977 0.00000 -0.00000 -0.00000 -0.00000 2.73977 R13 2.54523 -0.00000 0.00000 -0.00000 0.00000 2.54523 R14 2.53654 0.00000 -0.00000 0.00000 -0.00000 2.53654 R15 2.19940 0.00000 0.00000 0.00000 0.00000 2.19940 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04035 -0.00000 0.00000 0.00000 0.00000 2.04035 R18 2.94792 -0.00000 0.00000 -0.00000 -0.00000 2.94792 R19 2.05422 0.00000 0.00000 -0.00000 0.00000 2.05422 R20 2.06376 -0.00000 -0.00000 -0.00000 -0.00000 2.06376 R21 2.96821 0.00000 -0.00000 0.00000 -0.00000 2.96821 R22 2.80830 -0.00000 0.00000 -0.00000 0.00000 2.80830 R23 2.64853 0.00000 0.00000 -0.00000 -0.00000 2.64853 R24 2.64328 -0.00000 0.00000 -0.00000 0.00000 2.64328 R25 2.62670 -0.00000 0.00000 -0.00000 -0.00000 2.62670 R26 2.04579 0.00000 0.00000 -0.00000 -0.00000 2.04579 R27 2.64248 0.00000 -0.00000 0.00000 0.00000 2.64248 R28 2.62412 -0.00000 0.00000 -0.00000 0.00000 2.62412 R29 2.05903 0.00000 0.00000 -0.00000 0.00000 2.05903 R30 2.59127 -0.00000 -0.00000 -0.00000 -0.00000 2.59127 R31 2.61185 -0.00000 -0.00000 0.00000 -0.00000 2.61185 R32 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R33 2.66252 -0.00000 -0.00000 -0.00000 -0.00000 2.66252 R34 2.04247 0.00000 -0.00000 0.00000 -0.00000 2.04247 R35 2.78840 -0.00000 -0.00000 0.00000 -0.00000 2.78840 R36 2.65560 -0.00000 -0.00000 0.00000 -0.00000 2.65560 R37 2.65710 -0.00000 -0.00000 0.00000 -0.00000 2.65710 R38 2.62459 0.00000 0.00000 0.00000 0.00000 2.62459 R39 2.04818 0.00000 0.00000 -0.00000 0.00000 2.04818 R40 2.65508 -0.00000 0.00000 -0.00000 0.00000 2.65508 R41 2.04836 -0.00000 -0.00000 -0.00000 -0.00000 2.04836 R42 2.65677 -0.00000 0.00000 -0.00000 0.00000 2.65677 R43 2.70760 -0.00000 0.00000 -0.00000 -0.00000 2.70760 R44 2.62254 0.00000 0.00000 -0.00000 0.00000 2.62254 R45 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R46 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 A1 1.55060 0.00000 -0.00000 0.00000 -0.00000 1.55060 A2 1.90964 -0.00000 -0.00000 0.00000 -0.00000 1.90964 A3 1.78924 0.00000 0.00000 -0.00000 0.00000 1.78924 A4 1.78548 0.00000 0.00000 0.00000 0.00000 1.78548 A5 1.91153 -0.00000 -0.00000 0.00000 -0.00000 1.91153 A6 2.11332 0.00000 0.00000 0.00000 0.00000 2.11332 A7 2.25804 -0.00000 0.00000 -0.00000 -0.00000 2.25804 A8 1.96368 0.00000 -0.00000 -0.00000 -0.00000 1.96368 A9 2.01092 -0.00000 -0.00000 -0.00000 -0.00000 2.01092 A10 2.15051 0.00000 -0.00000 0.00000 -0.00000 2.15051 A11 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A12 1.92759 0.00000 0.00000 0.00000 0.00000 1.92759 A13 2.21429 0.00000 0.00000 -0.00000 0.00000 2.21429 A14 2.14130 -0.00000 -0.00000 0.00000 -0.00000 2.14130 A15 1.96611 0.00000 0.00000 -0.00000 0.00000 1.96611 A16 1.87672 -0.00000 0.00000 0.00000 0.00000 1.87672 A17 1.90432 -0.00000 -0.00000 -0.00000 -0.00000 1.90432 A18 1.91815 0.00000 0.00000 0.00000 0.00000 1.91815 A19 1.88413 -0.00000 -0.00000 -0.00000 -0.00000 1.88413 A20 1.91423 -0.00000 -0.00000 -0.00000 -0.00000 1.91423 A21 1.83068 -0.00000 -0.00000 -0.00000 -0.00000 1.83068 A22 1.95402 0.00000 -0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 3.13673 D77 -3.13170 -0.00000 0.00000 0.00000 0.00000 -3.13169 D78 0.00125 0.00000 0.00000 -0.00000 0.00000 0.00125 D79 -3.09294 0.00000 0.00004 -0.00000 0.00004 -3.09290 D80 0.04880 0.00000 0.00004 0.00000 0.00004 0.04884 D81 0.05779 0.00000 0.00004 0.00000 0.00004 0.05783 D82 -3.08366 0.00000 0.00004 0.00000 0.00004 -3.08362 D83 -3.13943 -0.00000 -0.00000 0.00000 -0.00000 -3.13943 D84 0.00631 0.00000 0.00000 0.00000 0.00000 0.00631 D85 0.00202 -0.00000 0.00000 -0.00000 0.00000 0.00202 D86 -3.13544 0.00000 0.00000 -0.00000 0.00000 -3.13543 D87 3.13957 -0.00000 0.00000 -0.00000 -0.00000 3.13957 D88 -0.00088 0.00000 0.00000 -0.00000 0.00000 -0.00088 D89 -0.00187 -0.00000 -0.00000 -0.00000 -0.00000 -0.00188 D90 3.14086 0.00000 -0.00000 0.00000 -0.00000 3.14086 D91 -0.00066 0.00000 -0.00000 0.00000 -0.00000 -0.00066 D92 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D93 3.13688 -0.00000 -0.00000 0.00000 -0.00000 3.13688 D94 -0.00336 -0.00000 -0.00000 0.00000 -0.00000 -0.00336 D95 -0.00086 -0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D96 3.14108 -0.00000 0.00000 -0.00000 0.00000 3.14108 D97 3.13938 -0.00000 -0.00000 0.00000 -0.00000 3.13938 D98 -0.00186 -0.00000 -0.00000 0.00000 -0.00000 -0.00186 D99 0.00100 -0.00000 0.00000 -0.00000 0.00000 0.00100 D100 -3.14107 -0.00000 0.00000 -0.00000 0.00000 -3.14107 D101 -3.14094 -0.00000 -0.00000 -0.00000 -0.00000 -3.14094 D102 0.00017 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14082 0.00000 0.00000 -0.00000 0.00000 3.14082 D105 -3.14073 0.00000 0.00000 0.00000 0.00000 -3.14073 D106 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-6.794495D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176759 5.334063 7.729683 2 9 0 -0.350323 7.448747 1.367396 3 9 0 2.902204 10.173493 4.808710 4 8 0 2.670795 5.922635 5.014254 5 1 0 1.722571 5.726688 4.969649 6 7 0 5.256489 6.050196 1.667475 7 7 0 4.960322 8.130480 2.528252 8 7 0 4.756829 7.180554 3.485586 9 7 0 1.853545 7.720812 8.754272 10 7 0 -0.051105 9.151794 15.999385 11 6 0 5.255935 7.399872 1.464231 12 6 0 4.935177 5.952723 2.948792 13 6 0 4.377068 7.547815 4.835731 14 6 0 2.858305 7.325562 5.114088 15 6 0 1.977288 8.111061 4.077782 16 6 0 1.169443 7.414334 3.168784 17 6 0 0.428487 8.136871 2.240881 18 6 0 0.421592 9.535037 2.219784 19 6 0 1.247560 10.223369 3.098561 20 6 0 2.010477 9.506286 3.984023 21 6 0 2.502487 7.840450 6.461953 22 6 0 2.169849 7.117815 7.592191 23 6 0 1.760435 5.492679 9.363479 24 6 0 1.630361 6.842808 9.744730 25 6 0 1.271622 7.317412 11.095037 26 6 0 1.088961 6.424427 12.164635 27 6 0 0.748900 6.891408 13.427667 28 6 0 0.585922 8.270469 13.641384 29 6 0 0.768086 9.172727 12.578697 30 6 0 1.107630 8.695568 11.320527 31 6 0 0.234524 8.756570 14.942591 32 1 0 5.485328 7.855469 0.510576 33 1 0 4.821742 5.044112 3.520916 34 1 0 1.137636 6.332814 3.132770 35 1 0 -0.268060 10.037124 1.541919 36 1 0 2.501823 8.917387 6.586232 37 1 0 1.622096 4.614070 9.977564 38 1 0 1.213815 5.357021 12.023967 39 1 0 0.610493 6.195831 14.247394 40 1 0 0.642661 10.236759 12.744352 41 1 0 1.248539 9.386035 10.497894 42 1 0 4.628839 8.596373 4.972881 43 1 0 4.941892 6.938276 5.544328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164965 0.000000 3 F 5.698985 5.463132 0.000000 4 O 2.822063 4.975515 4.262111 0.000000 5 H 2.824575 4.498734 4.603424 0.969286 0.000000 6 N 6.837247 5.786392 5.693118 4.231195 4.847431 7 N 6.528634 5.478623 3.689206 4.036920 4.713987 8 N 5.298929 5.535491 3.761379 2.875887 3.677349 9 N 2.617408 7.713429 4.762645 4.229547 4.279843 10 N 9.376909 14.733805 11.618826 11.768998 11.684706 11 C 7.280438 5.607308 4.941514 4.633340 5.250920 12 C 5.554145 5.716242 5.040553 3.065039 3.802078 13 C 4.256409 5.864076 3.011667 2.363143 3.221924 14 C 3.357366 4.934387 2.864593 1.418919 1.966508 15 C 4.592155 3.633542 2.375574 2.479343 2.558426 16 C 5.113121 2.357090 3.647572 2.808022 2.529272 17 C 6.406179 1.357585 4.106196 4.197902 3.863911 18 C 7.147571 2.382231 3.641923 5.090916 4.874200 19 C 6.798236 3.639875 2.380115 4.918515 4.893542 20 C 5.609372 4.080880 1.385803 3.786812 3.916594 21 C 2.827580 5.852049 2.887227 2.408770 2.702449 22 C 1.789057 6.723753 4.197770 2.885335 3.002169 23 C 1.693451 8.498167 6.630202 4.464233 4.400220 24 C 2.575903 8.629600 6.088953 4.930175 4.904653 25 C 4.009807 9.862807 7.094639 6.393669 6.344615 26 C 4.694784 10.940801 8.452986 7.340431 7.256454 27 C 6.077099 12.123079 9.470756 8.684337 8.593176 28 C 6.789805 12.337040 9.327529 9.180761 9.108336 29 C 6.342921 11.398080 8.119648 8.450100 8.407368 30 C 5.033579 10.136321 6.914371 7.064115 7.037475 31 C 8.216561 13.650582 10.574485 10.608415 10.528725 32 H 8.331844 5.912224 5.524466 5.651598 6.210747 33 H 4.979330 6.096735 5.626152 2.761962 3.488495 34 H 4.817560 2.564347 4.546788 2.461464 2.020807 35 H 8.147658 2.595558 4.554239 6.133759 5.855920 36 H 3.775361 6.126001 2.213073 3.386473 3.660756 37 H 2.424667 9.276897 7.698241 5.238946 5.131006 38 H 4.400985 10.971980 8.837930 7.181837 7.082294 39 H 6.758432 12.976414 10.495832 9.464162 9.355927 40 H 7.178913 11.755601 8.251300 9.081817 9.052787 41 H 4.994303 9.469712 5.976748 6.639898 6.646579 42 H 4.924969 6.253689 2.344254 3.314290 4.084299 43 H 3.872368 6.761278 3.894623 2.543694 3.487439 6 7 8 9 10 6 N 0.000000 7 N 2.270734 0.000000 8 N 2.198385 1.363913 0.000000 9 N 8.037019 6.970167 6.039867 0.000000 10 N 15.594682 14.409334 13.549804 7.626734 0.000000 11 C 1.364893 1.324128 2.093581 8.051333 15.572560 12 C 1.324582 2.218133 1.351860 6.806335 14.332308 13 C 3.613045 2.450336 1.449825 4.664017 12.116461 14 C 4.388278 3.428253 2.505482 3.796934 11.414442 15 C 4.561788 3.361535 2.990383 4.694376 12.137632 16 C 4.562756 3.910744 3.608928 5.635566 13.005108 17 C 5.290804 4.540942 4.604170 6.680431 13.804221 18 C 5.985431 4.761093 5.093145 6.931193 13.793032 19 C 5.961115 4.300005 4.660846 6.214264 13.010230 20 C 5.277077 3.565627 3.633169 5.095862 12.196094 21 C 5.811761 4.647481 3.791607 2.385406 9.960073 22 C 6.765310 5.869899 4.853927 1.346880 8.930321 23 C 8.471228 7.994849 6.810061 2.311792 7.791409 24 C 8.889268 8.051354 7.004696 1.342278 6.876006 25 C 10.313289 9.362553 8.370731 2.445516 5.400666 26 C 11.300385 10.524159 9.452559 3.727704 4.841858 27 C 12.622524 11.750261 10.723436 4.873271 3.516119 28 C 13.042941 11.943897 11.032888 5.078666 2.596673 29 C 12.204537 10.939496 10.127364 4.232317 3.517473 30 C 10.834780 9.615959 8.774864 2.844680 4.841748 31 C 14.448990 13.298157 12.417650 6.479917 1.163873 32 H 2.156337 2.102921 3.136384 9.009245 16.499568 33 H 2.153243 3.245035 2.137720 6.585054 14.011776 34 H 4.380857 4.267315 3.733859 5.834411 13.225337 35 H 6.814103 5.651913 6.098142 7.866672 14.486173 36 H 6.324804 4.809433 4.208996 2.559776 9.756015 37 H 9.183074 8.888259 7.652396 3.346918 7.723528 38 H 11.139149 10.578138 9.422430 4.085055 5.639528 39 H 13.411222 12.649197 11.574900 5.834821 3.499272 40 H 12.708734 11.289257 10.582604 4.870007 3.500529 41 H 10.255134 8.880819 8.145226 2.485803 5.657769 42 H 4.219321 2.510607 2.057419 4.771560 11.991420 43 H 3.989693 3.243209 2.081193 4.522609 11.795673 11 12 13 14 15 11 C 0.000000 12 C 2.097868 0.000000 13 C 3.487307 2.533050 0.000000 14 C 4.367563 3.299483 1.559974 0.000000 15 C 4.252760 3.831729 2.578890 1.570710 0.000000 16 C 4.427768 4.045424 3.617373 2.577663 1.401542 17 C 4.944755 5.057855 4.761462 3.849358 2.402843 18 C 5.338601 5.808345 5.141791 4.381364 2.810704 19 C 5.168195 5.644411 4.468799 3.879966 2.439923 20 C 4.617286 4.717349 3.187752 2.598348 1.398765 21 C 5.723008 4.671595 2.498857 1.486088 2.456285 22 C 6.866977 5.528619 3.557356 2.580334 3.657141 23 C 8.846131 7.172087 5.618795 4.756270 5.902672 24 C 9.056587 7.609128 5.669189 4.814950 5.817484 25 C 10.422762 9.035780 6.991122 6.187841 7.097162 26 C 11.524487 9.997381 8.110886 7.324809 8.308492 27 C 12.794362 11.323112 9.349643 8.587996 9.508777 28 C 13.070961 11.773677 9.614288 8.875322 9.665598 29 C 12.116731 10.975798 8.695896 7.968778 8.651870 30 C 10.771901 9.605169 7.352492 6.592546 7.318149 31 C 14.447193 13.183661 10.989558 10.272852 11.022612 32 H 1.081502 3.141338 4.475473 5.326760 5.009654 33 H 3.157227 1.079707 2.862691 3.405627 4.219857 34 H 4.569794 3.820947 3.856192 2.805686 2.181794 35 H 6.121736 6.762788 6.214745 5.466911 3.896396 36 H 6.010231 5.285964 2.908010 2.197315 2.686563 37 H 9.666557 7.884930 6.529562 5.703841 6.867498 38 H 11.489996 9.826607 8.153311 7.370613 8.444494 39 H 13.654271 12.100430 10.227138 9.473449 10.438259 40 H 12.512848 11.520922 9.150000 8.461978 9.022708 41 H 10.080235 9.075674 6.725090 5.985170 6.585929 42 H 3.759719 3.343600 1.087047 2.183962 2.840326 43 H 4.118117 2.776358 1.092096 2.162505 3.509281 16 17 18 19 20 16 C 0.000000 17 C 1.389992 0.000000 18 C 2.440751 1.398342 0.000000 19 C 2.810999 2.399993 1.388623 0.000000 20 C 2.397544 2.723331 2.374431 1.371239 0.000000 21 C 3.578205 4.712408 5.019736 4.308777 3.026090 22 C 4.544806 5.719032 6.145089 5.539656 4.330019 23 C 6.512778 7.713445 8.316582 7.867126 6.716406 24 C 6.616809 7.708881 8.082947 7.466344 6.358014 25 C 7.927504 8.931879 9.187520 8.508161 7.476870 26 C 9.050510 10.092055 10.441328 9.831114 8.790304 27 C 10.280807 11.260462 11.520093 10.864670 9.879856 28 C 10.523726 11.402372 11.492567 10.742565 9.839777 29 C 9.581206 10.395132 10.371037 9.550221 8.690409 30 C 8.252048 9.122135 9.165091 8.363880 7.436174 31 C 11.886893 12.718297 12.747974 11.977429 11.126828 32 H 5.087979 5.352082 5.602121 5.501209 5.183109 33 H 4.368207 5.523073 6.420488 6.306970 5.294211 34 H 1.082586 2.133771 3.405950 3.892258 3.399618 35 H 3.404722 2.141188 1.089592 2.180578 3.381921 36 H 3.964008 4.877499 4.875933 3.929710 2.712879 37 H 7.376033 8.584351 9.265003 8.883986 7.746428 38 H 9.091137 10.200641 10.686695 10.165892 9.082498 39 H 11.159426 12.163763 12.483966 11.871116 10.874550 40 H 9.996754 10.713464 10.550252 9.664749 8.896509 41 H 7.590107 8.391135 8.320646 7.446560 6.559384 42 H 4.076691 5.031692 5.114838 4.194430 2.943060 43 H 4.483437 5.720158 6.182950 5.515587 4.197906 21 22 23 24 25 21 C 0.000000 22 C 1.382131 0.000000 23 C 3.805459 2.438473 0.000000 24 C 3.540129 2.236091 1.408943 0.000000 25 C 4.822246 3.621682 2.562593 1.475558 0.000000 26 C 6.043488 4.749352 3.027459 2.514775 1.405285 27 C 7.245475 6.010253 4.415571 3.787263 2.428143 28 C 7.443276 6.358472 5.234125 4.279367 2.803994 29 C 6.495973 5.572508 4.986496 3.768741 2.428372 30 C 5.126655 4.185464 3.809815 2.487791 1.406077 31 C 8.826333 7.775564 6.641377 5.712146 4.236794 32 H 6.657061 7.854031 9.890980 10.057627 11.405071 33 H 4.674200 5.282808 6.611229 7.221917 8.668250 34 H 3.901185 4.644149 6.317867 6.649879 8.024031 35 H 6.058716 7.146436 9.270575 9.005207 10.051343 36 H 1.084084 2.088209 4.471172 3.878071 4.939902 37 H 4.852230 3.501254 1.080829 2.240882 2.946122 38 H 6.226082 4.863645 2.719447 2.752452 2.170112 39 H 8.179089 6.897346 5.066500 4.661834 3.410629 40 H 6.976373 6.213283 5.931781 4.635967 3.411513 41 H 4.500004 3.799571 4.087439 2.679748 2.153210 42 H 2.703725 3.885041 6.094096 5.902237 7.098411 43 H 2.758016 3.451115 5.176614 5.349648 6.665208 26 27 28 29 30 26 C 0.000000 27 C 1.388871 0.000000 28 C 2.416962 1.405007 0.000000 29 C 2.797778 2.434242 1.405901 0.000000 30 C 2.423003 2.797091 2.416457 1.387790 0.000000 31 C 3.726392 2.457317 1.432800 2.458835 3.726309 32 H 12.537663 13.791824 14.021217 13.024096 11.692949 33 H 9.515923 10.869418 11.435708 10.748069 9.378789 34 H 9.032460 10.317366 10.699993 9.870522 8.521905 35 H 11.301998 12.336966 12.257544 11.118958 9.965614 36 H 6.271332 7.347282 7.339233 6.243451 4.940296 37 H 2.888755 4.225157 5.278872 5.317573 4.327453 38 H 1.083851 2.130930 3.390939 3.881496 3.413502 39 H 2.149204 1.083945 2.161475 3.416328 3.881028 40 H 3.881898 3.416077 2.161986 1.084129 2.149126 41 H 3.402148 3.880254 3.400747 2.146177 1.083202 42 H 8.304782 9.457496 9.570493 8.549037 7.259571 43 H 7.677081 8.929189 9.290400 8.479138 7.152211 31 32 33 34 35 31 C 0.000000 32 H 15.383952 0.000000 33 H 12.856110 4.172076 0.000000 34 H 12.089751 5.300641 3.922250 0.000000 35 H 13.471096 6.238971 7.399505 4.269508 0.000000 36 H 8.659979 6.851465 5.457146 4.524093 5.862691 37 H 6.613408 10.726373 7.218793 7.073895 10.205013 38 H 4.586318 12.531809 9.242128 8.944907 11.574655 39 H 2.679932 14.670330 11.580950 11.127961 13.302499 40 H 2.681379 13.371135 11.379810 10.385966 11.241164 41 H 4.602150 10.956255 8.960931 7.973676 9.106781 42 H 10.896366 4.603768 3.842391 4.549528 6.150356 43 H 10.667374 5.145408 2.774254 4.544728 7.264002 36 37 38 39 40 36 H 0.000000 37 H 5.549197 0.000000 38 H 6.626019 2.215048 0.000000 39 H 8.347299 4.664415 2.451781 0.000000 40 H 6.566557 6.342637 4.965583 4.311527 0.000000 41 H 4.134181 4.814762 4.308487 4.964197 2.477376 42 H 2.688894 7.067255 8.477830 10.388758 8.886858 43 H 3.310042 6.006376 7.640985 9.749647 9.011311 41 42 43 41 H 0.000000 42 H 6.525010 0.000000 43 H 6.646066 1.781527 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): 0.3099629 0.0578091 0.0546214 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7234903445 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41437.chk" B after Tr= -0.000038 0.000021 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2860. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3259 1117. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2860. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2501 1745. Error on total polarization charges = 0.01040 SCF Done: E(RB3LYP) = -1754.75204974 A.U. after 5 cycles NFock= 5 Conv=0.39D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001059 -0.000000159 -0.000000413 2 9 -0.000000613 0.000002312 0.000000219 3 9 0.000001123 0.000000041 0.000000433 4 8 -0.000001020 0.000000100 -0.000000360 5 1 -0.000001136 0.000000585 -0.000000309 6 7 -0.000001282 -0.000000555 -0.000000612 7 7 -0.000000156 -0.000000602 -0.000000163 8 7 -0.000000540 -0.000000645 -0.000000326 9 7 0.000000249 -0.000000187 0.000000060 10 7 0.000001676 -0.000000594 0.000000507 11 6 -0.000000627 -0.000000552 -0.000000340 12 6 -0.000001219 -0.000000648 -0.000000575 13 6 -0.000000224 -0.000000731 -0.000000232 14 6 -0.000000306 -0.000000004 -0.000000135 15 6 -0.000000010 0.000000596 0.000000126 16 6 -0.000000447 0.000001209 0.000000070 17 6 -0.000000174 0.000001777 0.000000272 18 6 0.000000525 0.000001756 0.000000538 19 6 0.000000937 0.000001192 0.000000561 20 6 0.000000668 0.000000611 0.000000367 21 6 0.000000083 -0.000000086 0.000000008 22 6 -0.000000181 -0.000000144 -0.000000075 23 6 -0.000000817 -0.000000258 -0.000000363 24 6 -0.000000103 -0.000000273 -0.000000091 25 6 0.000000271 -0.000000335 0.000000033 26 6 -0.000000077 -0.000000448 -0.000000115 27 6 0.000000278 -0.000000507 0.000000006 28 6 0.000000999 -0.000000477 0.000000292 29 6 0.000001358 -0.000000364 0.000000437 30 6 0.000000994 -0.000000299 0.000000305 31 6 0.000001375 -0.000000539 0.000000407 32 1 -0.000000490 -0.000000474 -0.000000270 33 1 -0.000001617 -0.000000712 -0.000000734 34 1 -0.000001004 0.000001231 -0.000000138 35 1 0.000000716 0.000002235 0.000000704 36 1 0.000000640 -0.000000103 0.000000220 37 1 -0.000001200 -0.000000298 -0.000000511 38 1 -0.000000630 -0.000000484 -0.000000329 39 1 0.000000010 -0.000000598 -0.000000113 40 1 0.000001909 -0.000000327 0.000000648 41 1 0.000001261 -0.000000214 0.000000430 42 1 0.000000320 -0.000000877 -0.000000049 43 1 -0.000000458 -0.000001147 -0.000000389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002312 RMS 0.000000727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000034 RMS 0.000000007 Search for a local minimum. Step number 38 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 38 DE= -2.14D-11 DEPred=-6.79D-12 R= 3.15D+00 Trust test= 3.15D+00 RLast= 8.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00035 0.00295 0.00402 0.00650 0.00913 Eigenvalues --- 0.01189 0.01464 0.01504 0.01603 0.01734 Eigenvalues --- 0.01757 0.01780 0.01951 0.02011 0.02016 Eigenvalues --- 0.02019 0.02082 0.02083 0.02089 0.02128 Eigenvalues --- 0.02131 0.02150 0.02159 0.02166 0.02248 Eigenvalues --- 0.02285 0.02323 0.02414 0.02419 0.02435 Eigenvalues --- 0.02546 0.04176 0.04250 0.04752 0.05138 Eigenvalues --- 0.05469 0.06477 0.06717 0.07120 0.07479 Eigenvalues --- 0.07807 0.08262 0.09425 0.11775 0.12868 Eigenvalues --- 0.14510 0.15308 0.15818 0.15962 0.15986 Eigenvalues --- 0.16001 0.16004 0.16008 0.16073 0.16122 Eigenvalues --- 0.16251 0.17540 0.18906 0.19638 0.22037 Eigenvalues --- 0.22510 0.22909 0.23085 0.23294 0.23784 Eigenvalues --- 0.23947 0.24216 0.24255 0.24677 0.24976 Eigenvalues --- 0.25013 0.25115 0.25280 0.25743 0.25848 Eigenvalues --- 0.26599 0.28432 0.31206 0.33255 0.33993 Eigenvalues --- 0.34409 0.34686 0.34985 0.35037 0.35293 Eigenvalues --- 0.35385 0.35406 0.35493 0.35577 0.35711 Eigenvalues --- 0.35941 0.36025 0.36347 0.36770 0.38345 Eigenvalues --- 0.39430 0.39664 0.40475 0.41399 0.41912 Eigenvalues --- 0.42359 0.42507 0.44186 0.44804 0.44961 Eigenvalues --- 0.45578 0.45951 0.46127 0.46245 0.47758 Eigenvalues --- 0.48217 0.49369 0.50565 0.50641 0.51139 Eigenvalues --- 0.52289 0.52907 0.53416 0.54395 0.55613 Eigenvalues --- 0.58854 0.65345 1.25639 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-8.05312671D-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: 0.70529 0.29471 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000745 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 3.38083 -0.00000 -0.00000 0.00000 -0.00000 3.38083 R2 3.20016 -0.00000 0.00000 -0.00000 0.00000 3.20016 R3 2.56546 0.00000 0.00000 -0.00000 -0.00000 2.56546 R4 2.61879 0.00000 -0.00000 0.00000 0.00000 2.61879 R5 1.83169 0.00000 0.00000 -0.00000 0.00000 1.83169 R6 2.68137 0.00000 -0.00000 0.00000 0.00000 2.68137 R7 2.57927 -0.00000 -0.00000 0.00000 -0.00000 2.57927 R8 2.50310 0.00000 0.00000 0.00000 0.00000 2.50310 R9 2.57742 -0.00000 -0.00000 -0.00000 -0.00000 2.57742 R10 2.50224 0.00000 0.00000 -0.00000 -0.00000 2.50224 R11 2.55464 0.00000 -0.00000 0.00000 0.00000 2.55464 R12 2.73977 -0.00000 0.00000 -0.00000 0.00000 2.73977 R13 2.54523 -0.00000 -0.00000 -0.00000 -0.00000 2.54523 R14 2.53654 -0.00000 0.00000 0.00000 0.00000 2.53654 R15 2.19940 -0.00000 -0.00000 0.00000 0.00000 2.19940 R16 2.04374 -0.00000 -0.00000 -0.00000 -0.00000 2.04374 R17 2.04035 0.00000 -0.00000 0.00000 0.00000 2.04035 R18 2.94792 0.00000 0.00000 -0.00000 -0.00000 2.94792 R19 2.05422 0.00000 -0.00000 0.00000 0.00000 2.05422 R20 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R21 2.96821 -0.00000 0.00000 -0.00000 0.00000 2.96821 R22 2.80830 0.00000 -0.00000 0.00000 -0.00000 2.80830 R23 2.64853 -0.00000 0.00000 -0.00000 -0.00000 2.64853 R24 2.64328 0.00000 -0.00000 0.00000 0.00000 2.64328 R25 2.62670 0.00000 0.00000 -0.00000 -0.00000 2.62670 R26 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R27 2.64248 -0.00000 -0.00000 -0.00000 -0.00000 2.64248 R28 2.62412 -0.00000 -0.00000 -0.00000 -0.00000 2.62412 R29 2.05903 -0.00000 -0.00000 -0.00000 -0.00000 2.05903 R30 2.59127 0.00000 0.00000 -0.00000 0.00000 2.59127 R31 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R32 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R33 2.66252 -0.00000 0.00000 -0.00000 0.00000 2.66252 R34 2.04247 -0.00000 0.00000 0.00000 0.00000 2.04247 R35 2.78840 -0.00000 0.00000 -0.00000 0.00000 2.78840 R36 2.65560 -0.00000 0.00000 -0.00000 -0.00000 2.65560 R37 2.65710 -0.00000 0.00000 -0.00000 0.00000 2.65710 R38 2.62459 0.00000 -0.00000 0.00000 -0.00000 2.62459 R39 2.04818 0.00000 -0.00000 0.00000 -0.00000 2.04818 R40 2.65508 -0.00000 -0.00000 -0.00000 -0.00000 2.65508 R41 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 R42 2.65677 0.00000 -0.00000 0.00000 -0.00000 2.65677 R43 2.70760 -0.00000 0.00000 -0.00000 -0.00000 2.70760 R44 2.62254 0.00000 -0.00000 0.00000 -0.00000 2.62254 R45 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R46 2.04695 -0.00000 -0.00000 0.00000 -0.00000 2.04695 A1 1.55060 -0.00000 0.00000 -0.00000 0.00000 1.55060 A2 1.90964 0.00000 0.00000 -0.00000 -0.00000 1.90964 A3 1.78924 -0.00000 -0.00000 -0.00000 -0.00000 1.78924 A4 1.78548 0.00000 -0.00000 0.00000 0.00000 1.78548 A5 1.91153 -0.00000 0.00000 -0.00000 -0.00000 1.91153 A6 2.11332 -0.00000 -0.00000 0.00000 -0.00000 2.11332 A7 2.25804 0.00000 0.00000 0.00000 0.00000 2.25804 A8 1.96368 -0.00000 0.00000 0.00000 0.00000 1.96368 A9 2.01092 0.00000 0.00000 -0.00000 0.00000 2.01092 A10 2.15051 -0.00000 0.00000 -0.00000 -0.00000 2.15051 A11 2.12173 -0.00000 -0.00000 0.00000 0.00000 2.12173 A12 1.92759 -0.00000 -0.00000 0.00000 0.00000 1.92759 A13 2.21429 0.00000 -0.00000 0.00000 -0.00000 2.21429 A14 2.14130 0.00000 0.00000 -0.00000 -0.00000 2.14130 A15 1.96611 0.00000 -0.00000 0.00000 -0.00000 1.96611 A16 1.87672 -0.00000 -0.00000 0.00000 -0.00000 1.87672 A17 1.90432 0.00000 0.00000 -0.00000 0.00000 1.90432 A18 1.91815 -0.00000 -0.00000 0.00000 0.00000 1.91815 A19 1.88413 0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91423 -0.00000 0.00000 -0.00000 -0.00000 1.91423 A21 1.83068 0.00000 0.00000 -0.00000 0.00000 1.83068 A22 1.95402 -0.00000 0.00000 -0.00000 -0.00000 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0.05841 D59 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D60 -0.04562 -0.00000 0.00000 -0.00000 -0.00000 -0.04562 D61 0.05060 0.00000 0.00000 -0.00000 0.00000 0.05060 D62 -3.13753 -0.00000 0.00000 -0.00000 -0.00000 -3.13753 D63 -3.11543 -0.00000 -0.00000 0.00000 -0.00000 -3.11543 D64 0.07339 -0.00000 -0.00000 0.00000 0.00000 0.07339 D65 0.07336 0.00000 -0.00000 0.00000 0.00000 0.07336 D66 -3.02100 0.00000 0.00000 0.00000 0.00000 -3.02100 D67 -0.03432 -0.00000 0.00000 -0.00000 -0.00000 -0.03432 D68 3.05777 -0.00000 0.00000 -0.00000 -0.00000 3.05777 D69 3.07051 -0.00000 0.00000 -0.00000 -0.00000 3.07051 D70 -0.03126 -0.00000 -0.00000 -0.00000 -0.00000 -0.03126 D71 0.06485 -0.00000 0.00000 0.00000 0.00000 0.06485 D72 -3.12958 -0.00000 0.00000 -0.00000 0.00000 -3.12958 D73 -3.07519 -0.00000 -0.00000 0.00000 0.00000 -3.07519 D74 0.01356 -0.00000 0.00000 -0.00000 0.00000 0.01356 D75 0.00379 0.00000 -0.00000 -0.00000 -0.00000 0.00379 D76 3.13673 0.00000 -0.00000 0.00000 0.00000 3.13673 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D95 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D96 3.14108 0.00000 -0.00000 0.00000 0.00000 3.14108 D97 3.13938 0.00000 0.00000 -0.00000 0.00000 3.13938 D98 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D99 0.00100 0.00000 -0.00000 -0.00000 -0.00000 0.00100 D100 -3.14107 0.00000 -0.00000 0.00000 0.00000 -3.14107 D101 -3.14094 0.00000 0.00000 -0.00000 0.00000 -3.14094 D102 0.00017 0.00000 0.00000 -0.00000 0.00000 0.00017 D103 0.00038 -0.00000 -0.00000 0.00000 -0.00000 0.00038 D104 3.14082 -0.00000 -0.00000 0.00000 0.00000 3.14082 D105 -3.14073 -0.00000 -0.00000 -0.00000 -0.00000 -3.14073 D106 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-8.998669D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176763 5.334063 7.729684 2 9 0 -0.350325 7.448742 1.367399 3 9 0 2.902201 10.173493 4.808709 4 8 0 2.670799 5.922635 5.014255 5 1 0 1.722574 5.726686 4.969650 6 7 0 5.256489 6.050200 1.667472 7 7 0 4.960321 8.130484 2.528251 8 7 0 4.756830 7.180557 3.485584 9 7 0 1.853546 7.720812 8.754272 10 7 0 -0.051107 9.151796 15.999384 11 6 0 5.255934 7.399876 1.464229 12 6 0 4.935178 5.952726 2.948790 13 6 0 4.377069 7.547817 4.835730 14 6 0 2.858307 7.325562 5.114088 15 6 0 1.977288 8.111059 4.077783 16 6 0 1.169443 7.414331 3.168785 17 6 0 0.428485 8.136867 2.240883 18 6 0 0.421588 9.535033 2.219786 19 6 0 1.247555 10.223366 3.098562 20 6 0 2.010475 9.506284 3.984024 21 6 0 2.502488 7.840450 6.461954 22 6 0 2.169852 7.117815 7.592191 23 6 0 1.760439 5.492678 9.363480 24 6 0 1.630362 6.842807 9.744730 25 6 0 1.271622 7.317412 11.095037 26 6 0 1.088948 6.424427 12.164632 27 6 0 0.748886 6.891408 13.427663 28 6 0 0.585921 8.270470 13.641383 29 6 0 0.768098 9.172729 12.578699 30 6 0 1.107642 8.695569 11.320529 31 6 0 0.234522 8.756572 14.942590 32 1 0 5.485326 7.855473 0.510574 33 1 0 4.821744 5.044115 3.520914 34 1 0 1.137638 6.332811 3.132772 35 1 0 -0.268065 10.037118 1.541922 36 1 0 2.501823 8.917386 6.586232 37 1 0 1.622102 4.614069 9.977565 38 1 0 1.213791 5.357019 12.023962 39 1 0 0.610469 6.195831 14.247389 40 1 0 0.642683 10.236762 12.744356 41 1 0 1.248562 9.386036 10.497898 42 1 0 4.628839 8.596375 4.972880 43 1 0 4.941894 6.938279 5.544326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164964 0.000000 3 F 5.698986 5.463132 0.000000 4 O 2.822063 4.975515 4.262111 0.000000 5 H 2.824575 4.498733 4.603424 0.969286 0.000000 6 N 6.837249 5.786391 5.693117 4.231196 4.847431 7 N 6.528635 5.478623 3.689205 4.036920 4.713988 8 N 5.298931 5.535491 3.761379 2.875887 3.677349 9 N 2.617407 7.713428 4.762645 4.229547 4.279843 10 N 9.376910 14.733801 11.618825 11.768998 11.684706 11 C 7.280439 5.607308 4.941513 4.633341 5.250921 12 C 5.554146 5.716241 5.040552 3.065039 3.802077 13 C 4.256410 5.864076 3.011667 2.363143 3.221924 14 C 3.357367 4.934387 2.864593 1.418919 1.966508 15 C 4.592154 3.633542 2.375574 2.479343 2.558426 16 C 5.113121 2.357090 3.647572 2.808022 2.529271 17 C 6.406178 1.357585 4.106196 4.197902 3.863911 18 C 7.147570 2.382231 3.641923 5.090916 4.874200 19 C 6.798236 3.639875 2.380115 4.918515 4.893541 20 C 5.609372 4.080880 1.385803 3.786812 3.916594 21 C 2.827580 5.852048 2.887227 2.408770 2.702449 22 C 1.789057 6.723752 4.197770 2.885335 3.002169 23 C 1.693451 8.498166 6.630202 4.464233 4.400220 24 C 2.575903 8.629598 6.088953 4.930175 4.904653 25 C 4.009807 9.862804 7.094639 6.393669 6.344614 26 C 4.694784 10.940794 8.452986 7.340432 7.256451 27 C 6.077099 12.123072 9.470756 8.684337 8.593174 28 C 6.789805 12.337037 9.327528 9.180762 9.108335 29 C 6.342921 11.398081 8.119647 8.450100 8.407369 30 C 5.033579 10.136324 6.914370 7.064115 7.037476 31 C 8.216562 13.650578 10.574484 10.608416 10.528724 32 H 8.331845 5.912224 5.524464 5.651598 6.210748 33 H 4.979331 6.096733 5.626151 2.761961 3.488495 34 H 4.817559 2.564347 4.546789 2.461464 2.020807 35 H 8.147657 2.595558 4.554239 6.133759 5.855920 36 H 3.775361 6.126001 2.213073 3.386473 3.660756 37 H 2.424667 9.276896 7.698241 5.238946 5.131006 38 H 4.400985 10.971969 8.837931 7.181838 7.082290 39 H 6.758432 12.976404 10.495833 9.464162 9.355924 40 H 7.178913 11.755606 8.251298 9.081817 9.052789 41 H 4.994303 9.469719 5.976745 6.639899 6.646583 42 H 4.924969 6.253690 2.344254 3.314290 4.084299 43 H 3.872370 6.761278 3.894623 2.543694 3.487439 6 7 8 9 10 6 N 0.000000 7 N 2.270734 0.000000 8 N 2.198385 1.363913 0.000000 9 N 8.037020 6.970167 6.039868 0.000000 10 N 15.594684 14.409334 13.549805 7.626733 0.000000 11 C 1.364893 1.324128 2.093581 8.051333 15.572560 12 C 1.324582 2.218133 1.351860 6.806336 14.332309 13 C 3.613045 2.450336 1.449825 4.664018 12.116462 14 C 4.388278 3.428253 2.505482 3.796934 11.414442 15 C 4.561787 3.361535 2.990383 4.694375 12.137631 16 C 4.562756 3.910744 3.608928 5.635565 13.005106 17 C 5.290803 4.540942 4.604169 6.680429 13.804218 18 C 5.985430 4.761093 5.093145 6.931191 13.793028 19 C 5.961114 4.300005 4.660846 6.214263 13.010226 20 C 5.277076 3.565627 3.633169 5.095862 12.196092 21 C 5.811761 4.647481 3.791607 2.385406 9.960073 22 C 6.765310 5.869899 4.853927 1.346880 8.930320 23 C 8.471230 7.994850 6.810062 2.311792 7.791409 24 C 8.889270 8.051355 7.004697 1.342278 6.876006 25 C 10.313290 9.362554 8.370733 2.445516 5.400666 26 C 11.300389 10.524163 9.452563 3.727704 4.841858 27 C 12.622528 11.750264 10.723440 4.873271 3.516119 28 C 13.042942 11.943897 11.032889 5.078666 2.596673 29 C 12.204536 10.939494 10.127362 4.232316 3.517474 30 C 10.834778 9.615957 8.774862 2.844679 4.841748 31 C 14.448991 13.298157 12.417651 6.479916 1.163873 32 H 2.156337 2.102921 3.136384 9.009246 16.499568 33 H 2.153243 3.245035 2.137720 6.585055 14.011779 34 H 4.380857 4.267315 3.733859 5.834410 13.225335 35 H 6.814101 5.651914 6.098142 7.866670 14.486168 36 H 6.324803 4.809433 4.208996 2.559776 9.756015 37 H 9.183076 8.888260 7.652398 3.346918 7.723529 38 H 11.139156 10.578144 9.422437 4.085055 5.639528 39 H 13.411227 12.649202 11.574905 5.834821 3.499272 40 H 12.708731 11.289252 10.582601 4.870006 3.500529 41 H 10.255131 8.880814 8.145221 2.485802 5.657769 42 H 4.219321 2.510607 2.057418 4.771560 11.991421 43 H 3.989693 3.243209 2.081193 4.522610 11.795675 11 12 13 14 15 11 C 0.000000 12 C 2.097868 0.000000 13 C 3.487307 2.533050 0.000000 14 C 4.367563 3.299483 1.559974 0.000000 15 C 4.252760 3.831729 2.578890 1.570710 0.000000 16 C 4.427768 4.045423 3.617373 2.577663 1.401542 17 C 4.944755 5.057854 4.761462 3.849358 2.402843 18 C 5.338601 5.808344 5.141791 4.381364 2.810704 19 C 5.168195 5.644410 4.468800 3.879966 2.439923 20 C 4.617285 4.717348 3.187752 2.598348 1.398765 21 C 5.723008 4.671595 2.498857 1.486088 2.456285 22 C 6.866978 5.528620 3.557357 2.580334 3.657141 23 C 8.846132 7.172089 5.618796 4.756270 5.902672 24 C 9.056588 7.609130 5.669190 4.814950 5.817483 25 C 10.422763 9.035781 6.991123 6.187841 7.097161 26 C 11.524491 9.997386 8.110890 7.324810 8.308490 27 C 12.794365 11.323116 9.349647 8.587996 9.508774 28 C 13.070961 11.773679 9.614289 8.875322 9.665597 29 C 12.116729 10.975797 8.695894 7.968777 8.651870 30 C 10.771899 9.605167 7.352490 6.592546 7.318149 31 C 14.447194 13.183662 10.989559 10.272852 11.022611 32 H 1.081502 3.141338 4.475473 5.326760 5.009654 33 H 3.157227 1.079707 2.862691 3.405626 4.219856 34 H 4.569795 3.820946 3.856192 2.805686 2.181794 35 H 6.121736 6.762786 6.214745 5.466911 3.896396 36 H 6.010231 5.285963 2.908010 2.197315 2.686562 37 H 9.666558 7.884932 6.529563 5.703841 6.867498 38 H 11.490002 9.826614 8.153319 7.370614 8.444491 39 H 13.654276 12.100436 10.227144 9.473450 10.438255 40 H 12.512844 11.520919 9.149996 8.461977 9.022708 41 H 10.080230 9.075670 6.725084 5.985169 6.585931 42 H 3.759719 3.343600 1.087047 2.183962 2.840327 43 H 4.118117 2.776358 1.092096 2.162505 3.509281 16 17 18 19 20 16 C 0.000000 17 C 1.389992 0.000000 18 C 2.440751 1.398342 0.000000 19 C 2.810999 2.399993 1.388623 0.000000 20 C 2.397544 2.723331 2.374431 1.371239 0.000000 21 C 3.578204 4.712408 5.019736 4.308776 3.026090 22 C 4.544806 5.719031 6.145088 5.539656 4.330018 23 C 6.512777 7.713444 8.316581 7.867125 6.716405 24 C 6.616807 7.708879 8.082945 7.466343 6.358013 25 C 7.927503 8.931877 9.187518 8.508159 7.476869 26 C 9.050505 10.092049 10.441322 9.831110 8.790301 27 C 10.280802 11.260456 11.520087 10.864666 9.879854 28 C 10.523724 11.402369 11.492563 10.742562 9.839775 29 C 9.581206 10.395132 10.371037 9.550221 8.690408 30 C 8.252050 9.122137 9.165092 8.363880 7.436174 31 C 11.886891 12.718294 12.747970 11.977426 11.126826 32 H 5.087980 5.352082 5.602121 5.501208 5.183109 33 H 4.368206 5.523071 6.420487 6.306968 5.294210 34 H 1.082586 2.133771 3.405950 3.892258 3.399618 35 H 3.404721 2.141188 1.089592 2.180578 3.381921 36 H 3.964008 4.877499 4.875933 3.929709 2.712879 37 H 7.376032 8.584350 9.265001 8.883984 7.746427 38 H 9.091131 10.200632 10.686686 10.165886 9.082495 39 H 11.159420 12.163754 12.483957 11.871111 10.874547 40 H 9.996757 10.713467 10.550255 9.664750 8.896509 41 H 7.590111 8.391141 8.320651 7.446563 6.559385 42 H 4.076691 5.031692 5.114838 4.194431 2.943060 43 H 4.483437 5.720158 6.182950 5.515587 4.197906 21 22 23 24 25 21 C 0.000000 22 C 1.382131 0.000000 23 C 3.805459 2.438473 0.000000 24 C 3.540129 2.236091 1.408943 0.000000 25 C 4.822246 3.621682 2.562593 1.475558 0.000000 26 C 6.043489 4.749353 3.027459 2.514775 1.405285 27 C 7.245475 6.010253 4.415571 3.787263 2.428143 28 C 7.443276 6.358472 5.234126 4.279367 2.803994 29 C 6.495972 5.572508 4.986496 3.768742 2.428372 30 C 5.126654 4.185463 3.809815 2.487791 1.406077 31 C 8.826332 7.775563 6.641377 5.712146 4.236794 32 H 6.657061 7.854031 9.890982 10.057628 11.405071 33 H 4.674201 5.282809 6.611232 7.221919 8.668252 34 H 3.901185 4.644149 6.317866 6.649877 8.024030 35 H 6.058716 7.146435 9.270573 9.005205 10.051340 36 H 1.084084 2.088209 4.471172 3.878071 4.939902 37 H 4.852230 3.501254 1.080829 2.240882 2.946123 38 H 6.226083 4.863646 2.719447 2.752453 2.170112 39 H 8.179090 6.897346 5.066500 4.661834 3.410629 40 H 6.976372 6.213282 5.931781 4.635967 3.411513 41 H 4.500002 3.799571 4.087439 2.679748 2.153210 42 H 2.703725 3.885042 6.094097 5.902238 7.098412 43 H 2.758016 3.451117 5.176616 5.349650 6.665210 26 27 28 29 30 26 C 0.000000 27 C 1.388871 0.000000 28 C 2.416962 1.405007 0.000000 29 C 2.797778 2.434242 1.405901 0.000000 30 C 2.423003 2.797091 2.416457 1.387790 0.000000 31 C 3.726392 2.457317 1.432800 2.458835 3.726309 32 H 12.537667 13.791826 14.021217 13.024094 11.692947 33 H 9.515928 10.869423 11.435710 10.748068 9.378789 34 H 9.032456 10.317362 10.699992 9.870523 8.521907 35 H 11.301991 12.336958 12.257540 11.118959 9.965616 36 H 6.271332 7.347283 7.339233 6.243449 4.940295 37 H 2.888755 4.225158 5.278873 5.317574 4.327454 38 H 1.083851 2.130930 3.390938 3.881496 3.413502 39 H 2.149204 1.083945 2.161475 3.416328 3.881028 40 H 3.881898 3.416077 2.161986 1.084129 2.149126 41 H 3.402148 3.880254 3.400747 2.146177 1.083202 42 H 8.304786 9.457500 9.570493 8.549034 7.259567 43 H 7.677088 8.929195 9.290402 8.479136 7.152208 31 32 33 34 35 31 C 0.000000 32 H 15.383952 0.000000 33 H 12.856113 4.172076 0.000000 34 H 12.089749 5.300642 3.922248 0.000000 35 H 13.471091 6.238971 7.399503 4.269508 0.000000 36 H 8.659979 6.851464 5.457146 4.524093 5.862691 37 H 6.613409 10.726374 7.218795 7.073894 10.205012 38 H 4.586318 12.531815 9.242136 8.944900 11.574644 39 H 2.679932 14.670335 11.580957 11.127955 13.302489 40 H 2.681379 13.371130 11.379807 10.385969 11.241167 41 H 4.602150 10.956251 8.960928 7.973680 9.106788 42 H 10.896366 4.603768 3.842391 4.549528 6.150357 43 H 10.667376 5.145408 2.774255 4.544728 7.264002 36 37 38 39 40 36 H 0.000000 37 H 5.549197 0.000000 38 H 6.626021 2.215047 0.000000 39 H 8.347300 4.664415 2.451781 0.000000 40 H 6.566555 6.342638 4.965583 4.311527 0.000000 41 H 4.134178 4.814763 4.308487 4.964197 2.477376 42 H 2.688893 7.067255 8.477838 10.388764 8.886852 43 H 3.310042 6.006378 7.640996 9.749655 9.011306 41 42 43 41 H 0.000000 42 H 6.525003 0.000000 43 H 6.646059 1.781527 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): 0.3099628 0.0578091 0.0546214 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7235182992 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41437.chk" B after Tr= 0.000011 -0.000006 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3431 2717. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2501 1745. Error on total polarization charges = 0.01040 SCF Done: E(RB3LYP) = -1754.75204974 A.U. after 2 cycles NFock= 2 Conv=0.66D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001044 -0.000000130 -0.000000503 2 9 -0.000000616 0.000002310 0.000000215 3 9 0.000001157 0.000000062 0.000000461 4 8 -0.000001032 0.000000124 -0.000000355 5 1 -0.000001135 0.000000573 -0.000000311 6 7 -0.000001269 -0.000000549 -0.000000672 7 7 -0.000000170 -0.000000672 -0.000000098 8 7 -0.000000540 -0.000000597 -0.000000347 9 7 0.000000272 -0.000000107 -0.000000080 10 7 0.000001674 -0.000000591 0.000000518 11 6 -0.000000620 -0.000000555 -0.000000351 12 6 -0.000001228 -0.000000598 -0.000000515 13 6 -0.000000226 -0.000000746 -0.000000269 14 6 -0.000000302 0.000000055 -0.000000104 15 6 -0.000000056 0.000000593 0.000000076 16 6 -0.000000415 0.000001236 0.000000111 17 6 -0.000000138 0.000001849 0.000000304 18 6 0.000000580 0.000001846 0.000000594 19 6 0.000000894 0.000000955 0.000000514 20 6 0.000000591 0.000000624 0.000000306 21 6 0.000000091 -0.000000103 -0.000000020 22 6 -0.000000169 -0.000000140 -0.000000079 23 6 -0.000000816 -0.000000355 -0.000000347 24 6 -0.000000105 -0.000000254 -0.000000025 25 6 0.000000259 -0.000000300 0.000000068 26 6 -0.000000091 -0.000000480 -0.000000025 27 6 0.000000274 -0.000000411 0.000000039 28 6 0.000000991 -0.000000482 0.000000330 29 6 0.000001335 -0.000000418 0.000000506 30 6 0.000000980 -0.000000239 0.000000310 31 6 0.000001408 -0.000000582 0.000000280 32 1 -0.000000490 -0.000000474 -0.000000274 33 1 -0.000001617 -0.000000730 -0.000000731 34 1 -0.000001006 0.000001239 -0.000000139 35 1 0.000000730 0.000002218 0.000000720 36 1 0.000000640 -0.000000122 0.000000222 37 1 -0.000001217 -0.000000358 -0.000000463 38 1 -0.000000610 -0.000000506 -0.000000341 39 1 0.000000030 -0.000000593 -0.000000132 40 1 0.000001897 -0.000000335 0.000000632 41 1 0.000001248 -0.000000217 0.000000412 42 1 0.000000320 -0.000000895 -0.000000048 43 1 -0.000000459 -0.000001144 -0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002310 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000033 Search for a local minimum. Step number 39 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 39 Trust test= 0.00D+00 RLast= 2.39D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00042 0.00284 0.00403 0.00654 0.00914 Eigenvalues --- 0.01187 0.01465 0.01506 0.01602 0.01734 Eigenvalues --- 0.01756 0.01785 0.01950 0.02007 0.02016 Eigenvalues --- 0.02019 0.02079 0.02083 0.02088 0.02128 Eigenvalues --- 0.02131 0.02150 0.02159 0.02166 0.02247 Eigenvalues --- 0.02295 0.02324 0.02414 0.02420 0.02433 Eigenvalues --- 0.02548 0.04184 0.04250 0.04747 0.05138 Eigenvalues --- 0.05466 0.06471 0.06698 0.07115 0.07461 Eigenvalues --- 0.07788 0.08262 0.09420 0.11614 0.12855 Eigenvalues --- 0.14384 0.15272 0.15810 0.15962 0.15986 Eigenvalues --- 0.16002 0.16004 0.16008 0.16067 0.16120 Eigenvalues --- 0.16245 0.17532 0.18898 0.19591 0.22035 Eigenvalues --- 0.22503 0.22895 0.23082 0.23267 0.23786 Eigenvalues --- 0.23940 0.24205 0.24265 0.24667 0.24972 Eigenvalues --- 0.25006 0.25116 0.25277 0.25743 0.25842 Eigenvalues --- 0.26601 0.28438 0.31210 0.33246 0.34079 Eigenvalues --- 0.34403 0.34680 0.34951 0.35037 0.35290 Eigenvalues --- 0.35385 0.35407 0.35489 0.35573 0.35706 Eigenvalues --- 0.35939 0.36028 0.36326 0.36656 0.38355 Eigenvalues --- 0.39432 0.39654 0.40466 0.41368 0.41906 Eigenvalues --- 0.42270 0.42535 0.44182 0.44803 0.44953 Eigenvalues --- 0.45536 0.45928 0.46122 0.46235 0.47823 Eigenvalues --- 0.48228 0.49320 0.50529 0.50630 0.51128 Eigenvalues --- 0.52198 0.52929 0.53436 0.54419 0.55610 Eigenvalues --- 0.58863 0.65432 1.25623 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-9.29856788D-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: 0.27504 0.72496 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000531 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 3.38083 -0.00000 0.00000 -0.00000 0.00000 3.38083 R2 3.20016 0.00000 -0.00000 0.00000 0.00000 3.20016 R3 2.56546 0.00000 0.00000 -0.00000 -0.00000 2.56546 R4 2.61879 0.00000 -0.00000 0.00000 0.00000 2.61879 R5 1.83169 0.00000 -0.00000 0.00000 0.00000 1.83169 R6 2.68137 -0.00000 -0.00000 0.00000 0.00000 2.68137 R7 2.57927 -0.00000 0.00000 -0.00000 -0.00000 2.57927 R8 2.50310 0.00000 -0.00000 0.00000 0.00000 2.50310 R9 2.57742 -0.00000 0.00000 -0.00000 -0.00000 2.57742 R10 2.50224 0.00000 0.00000 0.00000 0.00000 2.50224 R11 2.55464 -0.00000 -0.00000 0.00000 0.00000 2.55464 R12 2.73977 -0.00000 -0.00000 -0.00000 -0.00000 2.73977 R13 2.54523 -0.00000 0.00000 -0.00000 0.00000 2.54523 R14 2.53654 0.00000 -0.00000 0.00000 0.00000 2.53654 R15 2.19940 0.00000 -0.00000 -0.00000 -0.00000 2.19940 R16 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R17 2.04035 0.00000 -0.00000 0.00000 0.00000 2.04035 R18 2.94792 -0.00000 0.00000 -0.00000 0.00000 2.94792 R19 2.05422 -0.00000 -0.00000 -0.00000 -0.00000 2.05422 R20 2.06376 0.00000 -0.00000 0.00000 0.00000 2.06376 R21 2.96821 -0.00000 -0.00000 -0.00000 -0.00000 2.96821 R22 2.80830 -0.00000 0.00000 -0.00000 -0.00000 2.80830 R23 2.64853 -0.00000 0.00000 -0.00000 -0.00000 2.64853 R24 2.64328 -0.00000 -0.00000 0.00000 -0.00000 2.64328 R25 2.62670 0.00000 0.00000 0.00000 0.00000 2.62670 R26 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R27 2.64248 -0.00000 0.00000 -0.00000 -0.00000 2.64248 R28 2.62412 -0.00000 0.00000 -0.00000 -0.00000 2.62412 R29 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R30 2.59127 -0.00000 -0.00000 -0.00000 -0.00000 2.59127 R31 2.61185 0.00000 -0.00000 0.00000 -0.00000 2.61185 R32 2.04862 -0.00000 -0.00000 0.00000 -0.00000 2.04862 R33 2.66252 0.00000 -0.00000 0.00000 0.00000 2.66252 R34 2.04247 0.00000 -0.00000 0.00000 0.00000 2.04247 R35 2.78840 0.00000 -0.00000 0.00000 0.00000 2.78840 R36 2.65560 0.00000 0.00000 0.00000 0.00000 2.65560 R37 2.65710 0.00000 -0.00000 0.00000 0.00000 2.65710 R38 2.62459 -0.00000 0.00000 -0.00000 -0.00000 2.62459 R39 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R40 2.65508 -0.00000 0.00000 -0.00000 -0.00000 2.65508 R41 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 R42 2.65677 -0.00000 0.00000 -0.00000 -0.00000 2.65677 R43 2.70760 -0.00000 0.00000 -0.00000 -0.00000 2.70760 R44 2.62254 -0.00000 0.00000 0.00000 0.00000 2.62254 R45 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R46 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 A1 1.55060 0.00000 -0.00000 0.00000 0.00000 1.55060 A2 1.90964 0.00000 0.00000 0.00000 0.00000 1.90964 A3 1.78924 -0.00000 0.00000 -0.00000 -0.00000 1.78924 A4 1.78548 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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=-1.966754D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176760 5.334063 7.729683 2 9 0 -0.350323 7.448745 1.367397 3 9 0 2.902203 10.173493 4.808710 4 8 0 2.670796 5.922635 5.014255 5 1 0 1.722572 5.726687 4.969649 6 7 0 5.256488 6.050198 1.667473 7 7 0 4.960322 8.130482 2.528252 8 7 0 4.756829 7.180555 3.485585 9 7 0 1.853545 7.720812 8.754272 10 7 0 -0.051105 9.151796 15.999384 11 6 0 5.255935 7.399875 1.464230 12 6 0 4.935177 5.952724 2.948791 13 6 0 4.377068 7.547815 4.835731 14 6 0 2.858306 7.325562 5.114088 15 6 0 1.977288 8.111060 4.077782 16 6 0 1.169443 7.414333 3.168784 17 6 0 0.428487 8.136870 2.240882 18 6 0 0.421591 9.535035 2.219784 19 6 0 1.247559 10.223368 3.098561 20 6 0 2.010477 9.506285 3.984024 21 6 0 2.502487 7.840449 6.461953 22 6 0 2.169850 7.117815 7.592191 23 6 0 1.760436 5.492678 9.363479 24 6 0 1.630361 6.842807 9.744730 25 6 0 1.271622 7.317412 11.095037 26 6 0 1.088958 6.424427 12.164634 27 6 0 0.748896 6.891408 13.427666 28 6 0 0.585922 8.270469 13.641383 29 6 0 0.768089 9.172728 12.578697 30 6 0 1.107633 8.695568 11.320528 31 6 0 0.234524 8.756571 14.942591 32 1 0 5.485328 7.855472 0.510576 33 1 0 4.821742 5.044113 3.520914 34 1 0 1.137637 6.332813 3.132770 35 1 0 -0.268061 10.037122 1.541920 36 1 0 2.501823 8.917386 6.586232 37 1 0 1.622097 4.614070 9.977564 38 1 0 1.213808 5.357021 12.023966 39 1 0 0.610486 6.195832 14.247393 40 1 0 0.642667 10.236760 12.744353 41 1 0 1.248546 9.386035 10.497895 42 1 0 4.628839 8.596373 4.972881 43 1 0 4.941892 6.938276 5.544327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164965 0.000000 3 F 5.698985 5.463132 0.000000 4 O 2.822063 4.975515 4.262111 0.000000 5 H 2.824575 4.498734 4.603424 0.969286 0.000000 6 N 6.837249 5.786391 5.693117 4.231196 4.847432 7 N 6.528635 5.478623 3.689205 4.036920 4.713988 8 N 5.298930 5.535491 3.761379 2.875887 3.677350 9 N 2.617408 7.713429 4.762645 4.229547 4.279843 10 N 9.376909 14.733804 11.618825 11.768998 11.684706 11 C 7.280439 5.607307 4.941513 4.633341 5.250921 12 C 5.554146 5.716240 5.040552 3.065039 3.802078 13 C 4.256409 5.864076 3.011667 2.363143 3.221924 14 C 3.357367 4.934387 2.864593 1.418919 1.966508 15 C 4.592154 3.633542 2.375574 2.479343 2.558426 16 C 5.113121 2.357090 3.647572 2.808022 2.529272 17 C 6.406179 1.357585 4.106196 4.197902 3.863911 18 C 7.147571 2.382231 3.641923 5.090916 4.874200 19 C 6.798236 3.639875 2.380115 4.918515 4.893542 20 C 5.609372 4.080880 1.385803 3.786812 3.916594 21 C 2.827580 5.852049 2.887227 2.408770 2.702449 22 C 1.789057 6.723753 4.197770 2.885335 3.002169 23 C 1.693451 8.498167 6.630202 4.464233 4.400220 24 C 2.575903 8.629600 6.088953 4.930175 4.904653 25 C 4.009807 9.862806 7.094639 6.393669 6.344615 26 C 4.694784 10.940799 8.452986 7.340432 7.256453 27 C 6.077099 12.123077 9.470756 8.684337 8.593175 28 C 6.789805 12.337039 9.327528 9.180762 9.108335 29 C 6.342921 11.398080 8.119648 8.450100 8.407368 30 C 5.033579 10.136322 6.914370 7.064115 7.037475 31 C 8.216561 13.650581 10.574485 10.608415 10.528725 32 H 8.331845 5.912224 5.524464 5.651599 6.210748 33 H 4.979331 6.096733 5.626151 2.761962 3.488495 34 H 4.817560 2.564347 4.546788 2.461464 2.020807 35 H 8.147658 2.595558 4.554239 6.133759 5.855920 36 H 3.775361 6.126001 2.213073 3.386473 3.660756 37 H 2.424667 9.276897 7.698241 5.238946 5.131006 38 H 4.400985 10.971978 8.837930 7.181838 7.082293 39 H 6.758432 12.976411 10.495832 9.464162 9.355926 40 H 7.178913 11.755602 8.251299 9.081817 9.052788 41 H 4.994303 9.469713 5.976747 6.639898 6.646580 42 H 4.924969 6.253689 2.344255 3.314290 4.084299 43 H 3.872369 6.761278 3.894623 2.543694 3.487439 6 7 8 9 10 6 N 0.000000 7 N 2.270734 0.000000 8 N 2.198385 1.363913 0.000000 9 N 8.037020 6.970166 6.039867 0.000000 10 N 15.594683 14.409334 13.549804 7.626734 0.000000 11 C 1.364893 1.324128 2.093581 8.051333 15.572559 12 C 1.324582 2.218133 1.351860 6.806335 14.332309 13 C 3.613045 2.450336 1.449825 4.664018 12.116462 14 C 4.388278 3.428253 2.505482 3.796934 11.414442 15 C 4.561787 3.361535 2.990383 4.694375 12.137632 16 C 4.562755 3.910744 3.608927 5.635566 13.005108 17 C 5.290802 4.540942 4.604169 6.680430 13.804220 18 C 5.985430 4.761093 5.093144 6.931192 13.793031 19 C 5.961114 4.300005 4.660845 6.214264 13.010228 20 C 5.277076 3.565627 3.633168 5.095862 12.196093 21 C 5.811761 4.647481 3.791607 2.385406 9.960073 22 C 6.765310 5.869899 4.853927 1.346880 8.930321 23 C 8.471229 7.994849 6.810062 2.311792 7.791409 24 C 8.889269 8.051354 7.004697 1.342278 6.876006 25 C 10.313290 9.362553 8.370732 2.445516 5.400666 26 C 11.300387 10.524160 9.452561 3.727704 4.841858 27 C 12.622526 11.750261 10.723437 4.873271 3.516118 28 C 13.042942 11.943897 11.032888 5.078666 2.596673 29 C 12.204537 10.939495 10.127363 4.232317 3.517473 30 C 10.834779 9.615958 8.774863 2.844680 4.841748 31 C 14.448991 13.298157 12.417651 6.479916 1.163873 32 H 2.156337 2.102921 3.136384 9.009245 16.499568 33 H 2.153243 3.245035 2.137720 6.585055 14.011778 34 H 4.380856 4.267315 3.733858 5.834410 13.225337 35 H 6.814101 5.651913 6.098142 7.866672 14.486171 36 H 6.324803 4.809432 4.208996 2.559776 9.756015 37 H 9.183076 8.888260 7.652397 3.346918 7.723528 38 H 11.139152 10.578140 9.422432 4.085055 5.639528 39 H 13.411224 12.649198 11.574902 5.834821 3.499272 40 H 12.708733 11.289255 10.582603 4.870007 3.500529 41 H 10.255133 8.880817 8.145225 2.485802 5.657769 42 H 4.219321 2.510607 2.057418 4.771559 11.991420 43 H 3.989693 3.243209 2.081193 4.522610 11.795674 11 12 13 14 15 11 C 0.000000 12 C 2.097868 0.000000 13 C 3.487307 2.533050 0.000000 14 C 4.367563 3.299483 1.559974 0.000000 15 C 4.252760 3.831729 2.578890 1.570710 0.000000 16 C 4.427768 4.045423 3.617373 2.577663 1.401542 17 C 4.944755 5.057853 4.761462 3.849358 2.402843 18 C 5.338600 5.808344 5.141791 4.381364 2.810704 19 C 5.168194 5.644409 4.468800 3.879966 2.439923 20 C 4.617285 4.717348 3.187752 2.598348 1.398765 21 C 5.723008 4.671595 2.498857 1.486088 2.456285 22 C 6.866977 5.528620 3.557357 2.580334 3.657141 23 C 8.846132 7.172089 5.618795 4.756270 5.902672 24 C 9.056588 7.609129 5.669190 4.814950 5.817484 25 C 10.422763 9.035781 6.991123 6.187841 7.097161 26 C 11.524488 9.997383 8.110887 7.324809 8.308491 27 C 12.794363 11.323114 9.349645 8.587996 9.508776 28 C 13.070961 11.773678 9.614288 8.875322 9.665597 29 C 12.116730 10.975798 8.695896 7.968778 8.651870 30 C 10.771900 9.605169 7.352492 6.592546 7.318149 31 C 14.447193 13.183662 10.989558 10.272852 11.022612 32 H 1.081502 3.141338 4.475473 5.326760 5.009654 33 H 3.157227 1.079707 2.862692 3.405627 4.219856 34 H 4.569795 3.820946 3.856192 2.805686 2.181794 35 H 6.121735 6.762786 6.214745 5.466911 3.896396 36 H 6.010231 5.285964 2.908010 2.197315 2.686563 37 H 9.666558 7.884932 6.529562 5.703841 6.867498 38 H 11.489998 9.826610 8.153314 7.370613 8.444493 39 H 13.654273 12.100432 10.227140 9.473449 10.438258 40 H 12.512846 11.520922 9.149999 8.461978 9.022707 41 H 10.080233 9.075673 6.725088 5.985169 6.585930 42 H 3.759719 3.343600 1.087047 2.183962 2.840327 43 H 4.118117 2.776358 1.092096 2.162505 3.509281 16 17 18 19 20 16 C 0.000000 17 C 1.389992 0.000000 18 C 2.440751 1.398342 0.000000 19 C 2.810999 2.399993 1.388623 0.000000 20 C 2.397544 2.723331 2.374431 1.371239 0.000000 21 C 3.578205 4.712408 5.019736 4.308777 3.026090 22 C 4.544806 5.719032 6.145089 5.539656 4.330018 23 C 6.512778 7.713445 8.316582 7.867126 6.716405 24 C 6.616808 7.708881 8.082947 7.466344 6.358014 25 C 7.927504 8.931878 9.187520 8.508160 7.476870 26 C 9.050509 10.092053 10.441326 9.831113 8.790303 27 C 10.280806 11.260461 11.520091 10.864669 9.879855 28 C 10.523726 11.402372 11.492565 10.742564 9.839776 29 C 9.581206 10.395132 10.371037 9.550221 8.690408 30 C 8.252049 9.122135 9.165091 8.363880 7.436174 31 C 11.886892 12.718297 12.747973 11.977428 11.126827 32 H 5.087979 5.352082 5.602121 5.501208 5.183109 33 H 4.368206 5.523071 6.420486 6.306968 5.294210 34 H 1.082586 2.133771 3.405950 3.892258 3.399618 35 H 3.404721 2.141188 1.089592 2.180578 3.381921 36 H 3.964008 4.877499 4.875933 3.929710 2.712879 37 H 7.376033 8.584351 9.265002 8.883985 7.746427 38 H 9.091136 10.200639 10.686692 10.165890 9.082497 39 H 11.159424 12.163760 12.483963 11.871115 10.874549 40 H 9.996755 10.713464 10.550253 9.664749 8.896508 41 H 7.590108 8.391137 8.320647 7.446561 6.559384 42 H 4.076691 5.031692 5.114838 4.194431 2.943060 43 H 4.483437 5.720158 6.182950 5.515587 4.197906 21 22 23 24 25 21 C 0.000000 22 C 1.382131 0.000000 23 C 3.805459 2.438473 0.000000 24 C 3.540129 2.236091 1.408943 0.000000 25 C 4.822246 3.621682 2.562593 1.475558 0.000000 26 C 6.043488 4.749353 3.027459 2.514775 1.405285 27 C 7.245475 6.010253 4.415571 3.787263 2.428143 28 C 7.443276 6.358472 5.234126 4.279367 2.803994 29 C 6.495972 5.572508 4.986496 3.768742 2.428372 30 C 5.126655 4.185464 3.809815 2.487791 1.406077 31 C 8.826333 7.775563 6.641377 5.712146 4.236794 32 H 6.657061 7.854031 9.890981 10.057627 11.405071 33 H 4.674201 5.282809 6.611231 7.221918 8.668251 34 H 3.901185 4.644149 6.317867 6.649878 8.024031 35 H 6.058716 7.146435 9.270575 9.005207 10.051342 36 H 1.084084 2.088209 4.471172 3.878071 4.939902 37 H 4.852230 3.501254 1.080829 2.240882 2.946123 38 H 6.226082 4.863645 2.719447 2.752452 2.170112 39 H 8.179089 6.897346 5.066500 4.661834 3.410629 40 H 6.976373 6.213282 5.931781 4.635967 3.411513 41 H 4.500003 3.799571 4.087439 2.679748 2.153210 42 H 2.703725 3.885041 6.094096 5.902237 7.098411 43 H 2.758016 3.451116 5.176615 5.349649 6.665209 26 27 28 29 30 26 C 0.000000 27 C 1.388871 0.000000 28 C 2.416962 1.405007 0.000000 29 C 2.797778 2.434242 1.405901 0.000000 30 C 2.423003 2.797091 2.416457 1.387790 0.000000 31 C 3.726392 2.457317 1.432800 2.458835 3.726309 32 H 12.537664 13.791824 14.021217 13.024095 11.692948 33 H 9.515926 10.869421 11.435710 10.748070 9.378790 34 H 9.032460 10.317365 10.699993 9.870523 8.521906 35 H 11.301996 12.336964 12.257543 11.118958 9.965614 36 H 6.271332 7.347282 7.339233 6.243450 4.940296 37 H 2.888755 4.225157 5.278872 5.317574 4.327454 38 H 1.083851 2.130930 3.390939 3.881496 3.413502 39 H 2.149204 1.083945 2.161475 3.416328 3.881028 40 H 3.881898 3.416077 2.161986 1.084129 2.149126 41 H 3.402148 3.880254 3.400747 2.146177 1.083202 42 H 8.304783 9.457497 9.570492 8.549036 7.259569 43 H 7.677084 8.929191 9.290401 8.479138 7.152211 31 32 33 34 35 31 C 0.000000 32 H 15.383952 0.000000 33 H 12.856112 4.172076 0.000000 34 H 12.089751 5.300642 3.922248 0.000000 35 H 13.471094 6.238970 7.399503 4.269508 0.000000 36 H 8.659979 6.851464 5.457146 4.524093 5.862691 37 H 6.613408 10.726374 7.218795 7.073895 10.205013 38 H 4.586318 12.531811 9.242132 8.944905 11.574652 39 H 2.679932 14.670332 11.580954 11.127960 13.302496 40 H 2.681379 13.371133 11.379810 10.385967 11.241164 41 H 4.602150 10.956253 8.960931 7.973677 9.106783 42 H 10.896365 4.603768 3.842391 4.549528 6.150357 43 H 10.667375 5.145408 2.774255 4.544728 7.264002 36 37 38 39 40 36 H 0.000000 37 H 5.549197 0.000000 38 H 6.626020 2.215048 0.000000 39 H 8.347299 4.664415 2.451781 0.000000 40 H 6.566556 6.342638 4.965583 4.311527 0.000000 41 H 4.134180 4.814763 4.308487 4.964197 2.477376 42 H 2.688893 7.067255 8.477832 10.388760 8.886856 43 H 3.310043 6.006377 7.640989 9.749649 9.011310 41 42 43 41 H 0.000000 42 H 6.525008 0.000000 43 H 6.646064 1.781527 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): 0.3099629 0.0578091 0.0546214 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7235083536 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41437.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. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2006. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 944 575. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2329. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1966 1850. Error on total polarization charges = 0.01040 SCF Done: E(RB3LYP) = -1754.75204974 A.U. after 5 cycles NFock= 5 Conv=0.92D-09 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001065 -0.000000169 -0.000000399 2 9 -0.000000613 0.000002310 0.000000216 3 9 0.000001073 0.000000001 0.000000393 4 8 -0.000001024 0.000000087 -0.000000370 5 1 -0.000001124 0.000000598 -0.000000308 6 7 -0.000001305 -0.000000586 -0.000000547 7 7 -0.000000141 -0.000000533 -0.000000201 8 7 -0.000000542 -0.000000703 -0.000000347 9 7 0.000000229 -0.000000224 0.000000125 10 7 0.000001675 -0.000000591 0.000000517 11 6 -0.000000630 -0.000000526 -0.000000330 12 6 -0.000001199 -0.000000697 -0.000000593 13 6 -0.000000230 -0.000000718 -0.000000199 14 6 -0.000000301 -0.000000056 -0.000000118 15 6 0.000000010 0.000000668 0.000000140 16 6 -0.000000479 0.000001185 0.000000036 17 6 -0.000000200 0.000001702 0.000000260 18 6 0.000000508 0.000001746 0.000000512 19 6 0.000001006 0.000001246 0.000000642 20 6 0.000000711 0.000000653 0.000000391 21 6 0.000000082 -0.000000072 0.000000021 22 6 -0.000000171 -0.000000143 -0.000000092 23 6 -0.000000823 -0.000000205 -0.000000348 24 6 -0.000000097 -0.000000280 -0.000000112 25 6 0.000000278 -0.000000358 0.000000018 26 6 -0.000000064 -0.000000434 -0.000000157 27 6 0.000000292 -0.000000553 -0.000000009 28 6 0.000001003 -0.000000459 0.000000267 29 6 0.000001356 -0.000000342 0.000000406 30 6 0.000000989 -0.000000324 0.000000314 31 6 0.000001363 -0.000000526 0.000000446 32 1 -0.000000491 -0.000000469 -0.000000276 33 1 -0.000001614 -0.000000686 -0.000000747 34 1 -0.000001003 0.000001222 -0.000000135 35 1 0.000000698 0.000002248 0.000000685 36 1 0.000000640 -0.000000102 0.000000216 37 1 -0.000001196 -0.000000278 -0.000000529 38 1 -0.000000633 -0.000000471 -0.000000323 39 1 0.000000008 -0.000000602 -0.000000101 40 1 0.000001908 -0.000000332 0.000000651 41 1 0.000001259 -0.000000213 0.000000433 42 1 0.000000320 -0.000000871 -0.000000055 43 1 -0.000000465 -0.000001144 -0.000000395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002310 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000088 RMS 0.000000015 Search for a local minimum. Step number 40 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 40 DE= -1.36D-12 DEPred=-1.97D-12 R= 6.94D-01 Trust test= 6.94D-01 RLast= 1.73D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00037 0.00287 0.00404 0.00649 0.00913 Eigenvalues --- 0.01189 0.01463 0.01506 0.01603 0.01734 Eigenvalues --- 0.01757 0.01783 0.01951 0.02013 0.02016 Eigenvalues --- 0.02019 0.02080 0.02083 0.02088 0.02128 Eigenvalues --- 0.02131 0.02150 0.02159 0.02166 0.02248 Eigenvalues --- 0.02287 0.02322 0.02414 0.02421 0.02436 Eigenvalues --- 0.02550 0.04189 0.04252 0.04754 0.05142 Eigenvalues --- 0.05468 0.06476 0.06722 0.07127 0.07477 Eigenvalues --- 0.07799 0.08262 0.09426 0.11773 0.12863 Eigenvalues --- 0.14485 0.15295 0.15821 0.15960 0.15986 Eigenvalues --- 0.16001 0.16004 0.16008 0.16072 0.16118 Eigenvalues --- 0.16254 0.17529 0.18892 0.19644 0.22035 Eigenvalues --- 0.22509 0.22910 0.23089 0.23277 0.23785 Eigenvalues --- 0.23946 0.24215 0.24271 0.24674 0.24972 Eigenvalues --- 0.25005 0.25118 0.25293 0.25751 0.25870 Eigenvalues --- 0.26598 0.28458 0.31206 0.33260 0.34002 Eigenvalues --- 0.34411 0.34689 0.34969 0.35038 0.35293 Eigenvalues --- 0.35386 0.35407 0.35491 0.35575 0.35709 Eigenvalues --- 0.35941 0.36031 0.36348 0.36820 0.38331 Eigenvalues --- 0.39436 0.39670 0.40455 0.41414 0.41915 Eigenvalues --- 0.42428 0.42492 0.44240 0.44809 0.44965 Eigenvalues --- 0.45565 0.45951 0.46131 0.46258 0.47720 Eigenvalues --- 0.48177 0.49368 0.50592 0.50646 0.51146 Eigenvalues --- 0.52275 0.52912 0.53419 0.54411 0.55627 Eigenvalues --- 0.58866 0.65364 1.25647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.23078015D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.87603 0.12397 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38083 -0.00000 -0.00000 -0.00000 -0.00000 3.38083 R2 3.20016 -0.00000 -0.00000 -0.00000 -0.00000 3.20016 R3 2.56546 0.00000 0.00000 0.00000 0.00000 2.56546 R4 2.61879 -0.00000 -0.00000 -0.00000 -0.00000 2.61879 R5 1.83169 -0.00000 -0.00000 -0.00000 -0.00000 1.83169 R6 2.68137 0.00000 -0.00000 -0.00000 -0.00000 2.68137 R7 2.57927 0.00000 0.00000 0.00000 0.00000 2.57927 R8 2.50310 -0.00000 -0.00000 -0.00000 -0.00000 2.50310 R9 2.57742 0.00000 0.00000 0.00000 0.00000 2.57742 R10 2.50224 -0.00000 -0.00000 -0.00000 -0.00000 2.50224 R11 2.55464 0.00000 -0.00000 0.00000 0.00000 2.55464 R12 2.73977 0.00000 0.00000 0.00000 0.00000 2.73977 R13 2.54523 0.00000 -0.00000 0.00000 0.00000 2.54523 R14 2.53654 -0.00000 -0.00000 -0.00000 -0.00000 2.53654 R15 2.19940 0.00000 0.00000 0.00000 0.00000 2.19940 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04035 -0.00000 -0.00000 -0.00000 -0.00000 2.04035 R18 2.94792 -0.00000 -0.00000 0.00000 0.00000 2.94792 R19 2.05422 0.00000 0.00000 0.00000 0.00000 2.05422 R20 2.06376 -0.00000 -0.00000 -0.00000 -0.00000 2.06376 R21 2.96821 0.00000 0.00000 0.00000 0.00000 2.96821 R22 2.80830 0.00000 0.00000 0.00000 0.00000 2.80830 R23 2.64853 0.00000 0.00000 0.00000 0.00000 2.64853 R24 2.64328 0.00000 0.00000 -0.00000 -0.00000 2.64328 R25 2.62670 0.00000 -0.00000 0.00000 -0.00000 2.62670 R26 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 R27 2.64248 0.00000 0.00000 0.00000 0.00000 2.64248 R28 2.62412 0.00000 0.00000 0.00000 0.00000 2.62412 R29 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R30 2.59127 0.00000 0.00000 -0.00000 -0.00000 2.59127 R31 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R32 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R33 2.66252 -0.00000 -0.00000 -0.00000 -0.00000 2.66252 R34 2.04247 -0.00000 -0.00000 -0.00000 -0.00000 2.04247 R35 2.78840 -0.00000 -0.00000 -0.00000 -0.00000 2.78840 R36 2.65560 -0.00000 -0.00000 -0.00000 -0.00000 2.65560 R37 2.65710 -0.00000 -0.00000 -0.00000 -0.00000 2.65710 R38 2.62459 0.00000 0.00000 0.00000 0.00000 2.62459 R39 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R40 2.65508 0.00000 0.00000 0.00000 0.00000 2.65508 R41 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 R42 2.65677 0.00000 0.00000 0.00000 0.00000 2.65677 R43 2.70760 0.00000 0.00000 0.00000 0.00000 2.70760 R44 2.62254 -0.00000 -0.00000 -0.00000 -0.00000 2.62254 R45 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R46 2.04695 -0.00000 -0.00000 -0.00000 -0.00000 2.04695 A1 1.55060 -0.00000 -0.00000 -0.00000 -0.00000 1.55060 A2 1.90964 -0.00000 -0.00000 -0.00000 -0.00000 1.90964 A3 1.78924 0.00000 0.00000 0.00000 0.00000 1.78924 A4 1.78548 -0.00000 -0.00000 -0.00000 -0.00000 1.78548 A5 1.91153 0.00000 0.00000 0.00000 0.00000 1.91153 A6 2.11332 -0.00000 -0.00000 -0.00000 -0.00000 2.11332 A7 2.25804 -0.00000 -0.00000 -0.00000 -0.00000 2.25804 A8 1.96368 -0.00000 0.00000 -0.00000 -0.00000 1.96368 A9 2.01092 0.00000 0.00000 0.00000 0.00000 2.01092 A10 2.15051 -0.00000 0.00000 0.00000 0.00000 2.15051 A11 2.12173 -0.00000 -0.00000 -0.00000 -0.00000 2.12173 A12 1.92759 -0.00000 -0.00000 -0.00000 -0.00000 1.92759 A13 2.21429 0.00000 0.00000 0.00000 0.00000 2.21429 A14 2.14130 0.00000 -0.00000 0.00000 0.00000 2.14130 A15 1.96611 -0.00000 -0.00000 -0.00000 -0.00000 1.96611 A16 1.87672 0.00000 -0.00000 0.00000 0.00000 1.87672 A17 1.90432 -0.00000 -0.00000 -0.00000 -0.00000 1.90432 A18 1.91815 0.00000 0.00000 0.00000 0.00000 1.91815 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91423 0.00000 0.00000 0.00000 0.00000 1.91423 A21 1.83068 0.00000 0.00000 0.00000 0.00000 1.83068 A22 1.95402 -0.00000 0.00000 0.00000 0.00000 1.95402 A23 1.95491 0.00000 0.00000 0.00000 0.00000 1.95491 A24 1.93597 -0.00000 0.00000 -0.00000 -0.00000 1.93597 A25 1.92366 -0.00000 0.00000 -0.00000 0.00000 1.92366 A26 1.86590 -0.00000 -0.00000 -0.00000 -0.00000 1.86590 A27 2.09741 -0.00000 -0.00000 -0.00000 -0.00000 2.09741 A28 2.12909 -0.00000 0.00000 -0.00000 -0.00000 2.12909 A29 2.05563 0.00000 0.00000 0.00000 0.00000 2.05563 A30 2.07351 0.00000 -0.00000 -0.00000 -0.00000 2.07351 A31 2.13546 -0.00000 0.00000 -0.00000 -0.00000 2.13546 A32 2.07309 0.00000 0.00000 0.00000 0.00000 2.07309 A33 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 A34 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A35 2.13229 -0.00000 -0.00000 -0.00000 -0.00000 2.13229 A36 2.07505 0.00000 0.00000 0.00000 0.00000 2.07505 A37 2.06377 -0.00000 -0.00000 -0.00000 -0.00000 2.06377 A38 2.14334 -0.00000 -0.00000 -0.00000 -0.00000 2.14334 A39 2.07187 -0.00000 -0.00000 -0.00000 -0.00000 2.07187 A40 2.04386 -0.00000 -0.00000 -0.00000 -0.00000 2.04386 A41 2.08347 -0.00000 -0.00000 -0.00000 -0.00000 2.08347 A42 2.15520 0.00000 0.00000 0.00000 0.00000 2.15520 A43 2.23720 -0.00000 0.00000 -0.00000 -0.00000 2.23720 A44 2.03567 0.00000 -0.00000 0.00000 0.00000 2.03567 A45 2.01031 0.00000 0.00000 0.00000 0.00000 2.01031 A46 1.96164 -0.00000 -0.00000 -0.00000 -0.00000 1.96164 A47 2.19347 -0.00000 0.00000 -0.00000 -0.00000 2.19347 A48 2.12703 0.00000 0.00000 0.00000 0.00000 2.12703 A49 1.95359 0.00000 0.00000 0.00000 0.00000 1.95359 A50 2.09841 -0.00000 -0.00000 -0.00000 -0.00000 2.09841 A51 2.23117 -0.00000 0.00000 -0.00000 0.00000 2.23117 A52 1.99521 0.00000 -0.00000 0.00000 0.00000 1.99521 A53 2.10051 0.00000 -0.00000 0.00000 0.00000 2.10051 A54 2.18742 -0.00000 0.00000 -0.00000 -0.00000 2.18742 A55 2.12202 -0.00000 0.00000 -0.00000 -0.00000 2.12202 A56 2.08331 0.00000 -0.00000 0.00000 0.00000 2.08331 A57 2.07786 0.00000 -0.00000 0.00000 0.00000 2.07786 A58 2.10637 0.00000 0.00000 0.00000 0.00000 2.10637 A59 2.10837 0.00000 0.00000 0.00000 0.00000 2.10837 A60 2.06844 -0.00000 -0.00000 -0.00000 -0.00000 2.06844 A61 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A62 2.09813 0.00000 0.00000 0.00000 0.00000 2.09813 A63 2.09441 -0.00000 -0.00000 -0.00000 -0.00000 2.09441 A64 2.09429 -0.00000 -0.00000 -0.00000 -0.00000 2.09429 A65 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A66 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A67 2.09015 -0.00000 -0.00000 -0.00000 -0.00000 2.09015 A68 2.09368 -0.00000 -0.00000 -0.00000 -0.00000 2.09368 A69 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A70 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A71 2.08038 -0.00000 -0.00000 0.00000 0.00000 2.08038 A72 2.09575 -0.00000 -0.00000 -0.00000 -0.00000 2.09575 A73 3.14194 0.00000 -0.00000 -0.00000 -0.00000 3.14194 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00680 0.00000 0.00000 -0.00000 -0.00000 -0.00680 D2 3.08626 0.00000 0.00000 -0.00000 -0.00000 3.08626 D3 0.00169 -0.00000 0.00000 0.00000 0.00000 0.00169 D4 3.13769 0.00000 0.00000 0.00000 0.00000 3.13769 D5 -2.91224 0.00000 0.00000 0.00000 0.00000 -2.91224 D6 -0.81135 0.00000 0.00000 0.00000 0.00000 -0.81135 D7 1.28441 0.00000 -0.00000 0.00000 0.00000 1.28441 D8 0.00206 -0.00000 -0.00000 -0.00000 -0.00000 0.00206 D9 3.13620 -0.00000 -0.00000 -0.00000 -0.00000 3.13620 D10 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00402 D11 3.13781 -0.00000 -0.00000 0.00000 -0.00000 3.13781 D12 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D13 -3.12097 0.00000 0.00000 0.00000 0.00000 -3.12097 D14 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D15 -3.13359 -0.00000 -0.00000 -0.00000 -0.00000 -3.13359 D16 0.00478 -0.00000 -0.00000 -0.00000 -0.00000 0.00478 D17 -3.13704 -0.00000 -0.00000 -0.00000 -0.00000 -3.13704 D18 3.11999 -0.00000 -0.00000 -0.00000 -0.00000 3.11999 D19 -0.02183 -0.00000 -0.00000 0.00000 0.00000 -0.02183 D20 1.78876 0.00000 0.00000 0.00000 0.00000 1.78876 D21 -0.32726 0.00000 0.00000 0.00000 0.00000 -0.32726 D22 -2.40229 -0.00000 0.00000 0.00000 0.00000 -2.40229 D23 -1.32381 0.00000 0.00000 0.00000 0.00000 -1.32381 D24 2.84337 0.00000 0.00000 -0.00000 0.00000 2.84337 D25 0.76833 -0.00000 0.00000 -0.00000 -0.00000 0.76833 D26 0.01025 -0.00000 -0.00000 0.00000 0.00000 0.01025 D27 -3.08492 -0.00000 -0.00000 0.00000 0.00000 -3.08492 D28 -0.00914 0.00000 0.00000 -0.00000 0.00000 -0.00914 D29 3.14063 -0.00000 -0.00000 -0.00000 -0.00000 3.14063 D30 1.13026 -0.00000 -0.00000 -0.00000 -0.00000 1.13026 D31 -0.98257 -0.00000 -0.00000 -0.00000 -0.00000 -0.98257 D32 -3.04561 -0.00000 -0.00000 -0.00000 -0.00000 -3.04561 D33 -3.06069 -0.00000 -0.00000 -0.00000 -0.00000 -3.06069 D34 1.10967 -0.00000 -0.00000 -0.00000 -0.00000 1.10967 D35 -0.95337 -0.00000 -0.00000 -0.00000 -0.00000 -0.95337 D36 -0.97351 -0.00000 -0.00000 -0.00000 -0.00000 -0.97351 D37 -3.08633 -0.00000 -0.00000 -0.00000 -0.00000 -3.08633 D38 1.13381 0.00000 -0.00000 -0.00000 -0.00000 1.13381 D39 -0.03741 0.00000 0.00000 0.00000 0.00000 -0.03741 D40 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D41 2.00100 0.00000 0.00000 0.00000 0.00000 2.00100 D42 -1.09007 0.00000 0.00000 0.00000 0.00000 -1.09007 D43 -2.18442 0.00000 0.00000 0.00000 0.00000 -2.18442 D44 1.00769 -0.00000 0.00000 0.00000 0.00000 1.00769 D45 0.12734 -0.00000 -0.00000 0.00000 -0.00000 0.12734 D46 -3.01583 -0.00000 -0.00000 -0.00000 -0.00000 -3.01583 D47 -1.90377 -0.00000 -0.00000 -0.00000 -0.00000 -1.90377 D48 1.23625 -0.00000 -0.00000 -0.00000 -0.00000 1.23625 D49 2.27379 -0.00000 -0.00000 0.00000 -0.00000 2.27379 D50 -0.86938 -0.00000 -0.00000 0.00000 -0.00000 -0.86938 D51 -3.11221 -0.00000 -0.00000 -0.00000 -0.00000 -3.11221 D52 -0.02217 -0.00000 -0.00000 -0.00000 -0.00000 -0.02217 D53 -0.01905 -0.00000 0.00000 0.00000 0.00000 -0.01905 D54 3.07100 0.00000 0.00000 0.00000 0.00000 3.07100 D55 0.04803 -0.00000 0.00000 -0.00000 -0.00000 0.04803 D56 -3.13254 0.00000 0.00000 0.00000 0.00000 -3.13254 D57 -3.04420 -0.00000 -0.00000 -0.00000 -0.00000 -3.04420 D58 0.05841 0.00000 0.00000 -0.00000 -0.00000 0.05841 D59 -3.14067 -0.00000 0.00000 -0.00000 -0.00000 -3.14067 D60 -0.04562 0.00000 -0.00000 0.00000 0.00000 -0.04562 D61 0.05060 -0.00000 -0.00000 -0.00000 -0.00000 0.05060 D62 -3.13753 0.00000 -0.00000 0.00000 0.00000 -3.13753 D63 -3.11543 -0.00000 -0.00000 -0.00000 -0.00000 -3.11543 D64 0.07339 0.00000 0.00000 0.00000 0.00000 0.07339 D65 0.07336 -0.00000 0.00000 -0.00000 -0.00000 0.07336 D66 -3.02100 -0.00000 0.00000 -0.00000 -0.00000 -3.02100 D67 -0.03432 0.00000 0.00000 0.00000 0.00000 -0.03432 D68 3.05777 0.00000 -0.00000 0.00000 0.00000 3.05777 D69 3.07051 0.00000 0.00000 0.00000 0.00000 3.07051 D70 -0.03126 -0.00000 -0.00000 -0.00000 -0.00000 -0.03126 D71 0.06485 -0.00000 0.00000 0.00000 0.00000 0.06485 D72 -3.12958 -0.00000 0.00000 -0.00000 0.00000 -3.12958 D73 -3.07519 -0.00000 0.00000 0.00000 0.00000 -3.07519 D74 0.01356 -0.00000 0.00000 -0.00000 0.00000 0.01356 D75 0.00379 0.00000 -0.00000 -0.00000 -0.00000 0.00379 D76 3.13673 0.00000 0.00000 0.00000 0.00000 3.13673 D77 -3.13169 -0.00000 -0.00000 -0.00000 -0.00000 -3.13169 D78 0.00125 -0.00000 -0.00000 0.00000 -0.00000 0.00125 D79 -3.09290 -0.00000 -0.00000 0.00000 -0.00000 -3.09290 D80 0.04884 -0.00000 -0.00000 0.00000 -0.00000 0.04884 D81 0.05783 -0.00000 -0.00000 -0.00000 -0.00000 0.05783 D82 -3.08362 -0.00000 -0.00000 -0.00000 -0.00000 -3.08362 D83 -3.13943 0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D84 0.00631 -0.00000 -0.00000 -0.00000 -0.00000 0.00631 D85 0.00202 0.00000 -0.00000 -0.00000 -0.00000 0.00202 D86 -3.13543 -0.00000 -0.00000 -0.00000 -0.00000 -3.13543 D87 3.13957 0.00000 0.00000 0.00000 0.00000 3.13957 D88 -0.00088 -0.00000 -0.00000 -0.00000 -0.00000 -0.00088 D89 -0.00187 0.00000 0.00000 0.00000 0.00000 -0.00187 D90 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D91 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D92 -3.14090 -0.00000 -0.00000 -0.00000 -0.00000 -3.14090 D93 3.13688 0.00000 0.00000 0.00000 0.00000 3.13688 D94 -0.00336 0.00000 0.00000 -0.00000 0.00000 -0.00336 D95 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D96 3.14108 0.00000 0.00000 0.00000 0.00000 3.14108 D97 3.13938 0.00000 0.00000 0.00000 0.00000 3.13938 D98 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D99 0.00100 0.00000 -0.00000 -0.00000 -0.00000 0.00100 D100 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D101 -3.14094 0.00000 0.00000 -0.00000 -0.00000 -3.14094 D102 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D103 0.00038 -0.00000 -0.00000 0.00000 -0.00000 0.00038 D104 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.14073 -0.00000 -0.00000 -0.00000 -0.00000 -3.14073 D106 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000004 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.073301D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7891 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6935 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3576 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3858 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9693 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4189 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3649 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3246 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3639 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3241 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3519 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4498 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3469 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3423 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1639 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0815 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0797 -DE/DX = 0.0 ! ! R18 R(13,14) 1.56 -DE/DX = 0.0 ! ! R19 R(13,42) 1.087 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0921 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5707 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4861 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4015 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3988 -DE/DX = 0.0 ! ! R25 R(16,17) 1.39 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0826 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3983 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3886 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0896 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3712 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3821 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0841 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4089 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0808 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4756 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4053 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4061 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3889 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0839 -DE/DX = 0.0 ! ! R40 R(27,28) 1.405 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0839 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4059 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4328 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3878 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0841 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0832 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.843 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.4142 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.5161 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.3008 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.5226 -DE/DX = 0.0 ! ! A6 A(7,8,13) 121.0844 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.3761 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.5104 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.217 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2152 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5664 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.4429 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.8694 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.6877 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.6497 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.5279 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.1096 -DE/DX = 0.0 ! ! A18 A(14,13,42) 109.9016 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.9528 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.6774 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.8904 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.957 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.0083 -DE/DX = 0.0 ! ! A24 A(13,14,15) 110.9228 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.2175 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.908 -DE/DX = 0.0 ! ! A27 A(14,15,16) 120.1726 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.988 -DE/DX = 0.0 ! ! A29 A(16,15,20) 117.7788 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.8036 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.3531 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.779 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.1538 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.6219 -DE/DX = 0.0 ! ! A35 A(16,17,18) 122.1711 -DE/DX = 0.0 ! ! A36 A(17,18,19) 118.8914 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.2456 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.8044 -DE/DX = 0.0 ! ! A39 A(18,19,20) 118.7092 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.1048 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.3741 -DE/DX = 0.0 ! ! A42 A(15,20,19) 123.484 -DE/DX = 0.0 ! ! A43 A(14,21,22) 128.1823 -DE/DX = 0.0 ! ! A44 A(14,21,36) 116.6354 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.1823 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.3939 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.6764 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.87 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.9324 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.23 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.8367 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.3174 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.3506 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.3302 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.5829 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.3648 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.0524 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.686 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.8005 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.5131 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7853 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.2137 -DE/DX = 0.0 ! ! A63 A(28,27,39) 120.0009 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.9938 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.9729 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.0332 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.757 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.959 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.284 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.7255 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.1968 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.0777 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.0198 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9881 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3899 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.8297 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.0967 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7766 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -166.8593 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -46.4871 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 73.5912 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1179 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.6909 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.2301 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.7834 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.1826 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -178.8184 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.0392 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.5415 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.2736 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.7392 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 178.7622 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -1.2506 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 102.4882 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -18.7505 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -137.6412 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -75.8485 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 162.9129 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 44.0222 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.5876 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.753 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.5236 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.945 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 64.759 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -56.2969 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -174.5007 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -175.3645 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 63.5796 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -54.6242 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -55.7778 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.8337 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 64.9625 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.1434 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.2488 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 114.6491 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.4563 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -125.158 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.7366 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 7.2958 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -172.7944 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -109.0777 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 70.8321 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 130.2786 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -49.8116 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -178.3167 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.27 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.0915 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.9552 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 2.7521 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.4815 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -174.4195 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 3.3468 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.9474 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.6137 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 2.899 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.7674 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.501 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 4.205 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.2034 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -173.0907 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -1.9665 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 175.1974 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 175.927 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -1.7913 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 3.7154 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -179.3119 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.1955 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.7771 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.2169 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.7213 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.4329 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.0715 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -177.2102 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 2.7983 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.3132 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.6783 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.876 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.3614 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1156 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.647 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8843 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0505 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1074 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9578 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0379 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9605 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.73 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.1926 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0495 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9708 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8733 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1064 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0575 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9701 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9628 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) 0.0096 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0217 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9559 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9506 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0163 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176760 5.334063 7.729683 2 9 0 -0.350323 7.448745 1.367397 3 9 0 2.902203 10.173493 4.808710 4 8 0 2.670796 5.922635 5.014255 5 1 0 1.722572 5.726687 4.969649 6 7 0 5.256488 6.050198 1.667473 7 7 0 4.960322 8.130482 2.528252 8 7 0 4.756829 7.180555 3.485585 9 7 0 1.853545 7.720812 8.754272 10 7 0 -0.051105 9.151796 15.999384 11 6 0 5.255935 7.399875 1.464230 12 6 0 4.935177 5.952724 2.948791 13 6 0 4.377068 7.547815 4.835731 14 6 0 2.858306 7.325562 5.114088 15 6 0 1.977288 8.111060 4.077782 16 6 0 1.169443 7.414333 3.168784 17 6 0 0.428487 8.136870 2.240882 18 6 0 0.421591 9.535035 2.219784 19 6 0 1.247559 10.223368 3.098561 20 6 0 2.010477 9.506285 3.984024 21 6 0 2.502487 7.840449 6.461953 22 6 0 2.169850 7.117815 7.592191 23 6 0 1.760436 5.492678 9.363479 24 6 0 1.630361 6.842807 9.744730 25 6 0 1.271622 7.317412 11.095037 26 6 0 1.088958 6.424427 12.164634 27 6 0 0.748896 6.891408 13.427666 28 6 0 0.585922 8.270469 13.641383 29 6 0 0.768089 9.172728 12.578697 30 6 0 1.107633 8.695568 11.320528 31 6 0 0.234524 8.756571 14.942591 32 1 0 5.485328 7.855472 0.510576 33 1 0 4.821742 5.044113 3.520914 34 1 0 1.137637 6.332813 3.132770 35 1 0 -0.268061 10.037122 1.541920 36 1 0 2.501823 8.917386 6.586232 37 1 0 1.622097 4.614070 9.977564 38 1 0 1.213808 5.357021 12.023966 39 1 0 0.610486 6.195832 14.247393 40 1 0 0.642667 10.236760 12.744353 41 1 0 1.248546 9.386035 10.497895 42 1 0 4.628839 8.596373 4.972881 43 1 0 4.941892 6.938276 5.544327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164965 0.000000 3 F 5.698985 5.463132 0.000000 4 O 2.822063 4.975515 4.262111 0.000000 5 H 2.824575 4.498734 4.603424 0.969286 0.000000 6 N 6.837249 5.786391 5.693117 4.231196 4.847432 7 N 6.528635 5.478623 3.689205 4.036920 4.713988 8 N 5.298930 5.535491 3.761379 2.875887 3.677350 9 N 2.617408 7.713429 4.762645 4.229547 4.279843 10 N 9.376909 14.733804 11.618825 11.768998 11.684706 11 C 7.280439 5.607307 4.941513 4.633341 5.250921 12 C 5.554146 5.716240 5.040552 3.065039 3.802078 13 C 4.256409 5.864076 3.011667 2.363143 3.221924 14 C 3.357367 4.934387 2.864593 1.418919 1.966508 15 C 4.592154 3.633542 2.375574 2.479343 2.558426 16 C 5.113121 2.357090 3.647572 2.808022 2.529272 17 C 6.406179 1.357585 4.106196 4.197902 3.863911 18 C 7.147571 2.382231 3.641923 5.090916 4.874200 19 C 6.798236 3.639875 2.380115 4.918515 4.893542 20 C 5.609372 4.080880 1.385803 3.786812 3.916594 21 C 2.827580 5.852049 2.887227 2.408770 2.702449 22 C 1.789057 6.723753 4.197770 2.885335 3.002169 23 C 1.693451 8.498167 6.630202 4.464233 4.400220 24 C 2.575903 8.629600 6.088953 4.930175 4.904653 25 C 4.009807 9.862806 7.094639 6.393669 6.344615 26 C 4.694784 10.940799 8.452986 7.340432 7.256453 27 C 6.077099 12.123077 9.470756 8.684337 8.593175 28 C 6.789805 12.337039 9.327528 9.180762 9.108335 29 C 6.342921 11.398080 8.119648 8.450100 8.407368 30 C 5.033579 10.136322 6.914370 7.064115 7.037475 31 C 8.216561 13.650581 10.574485 10.608415 10.528725 32 H 8.331845 5.912224 5.524464 5.651599 6.210748 33 H 4.979331 6.096733 5.626151 2.761962 3.488495 34 H 4.817560 2.564347 4.546788 2.461464 2.020807 35 H 8.147658 2.595558 4.554239 6.133759 5.855920 36 H 3.775361 6.126001 2.213073 3.386473 3.660756 37 H 2.424667 9.276897 7.698241 5.238946 5.131006 38 H 4.400985 10.971978 8.837930 7.181838 7.082293 39 H 6.758432 12.976411 10.495832 9.464162 9.355926 40 H 7.178913 11.755602 8.251299 9.081817 9.052788 41 H 4.994303 9.469713 5.976747 6.639898 6.646580 42 H 4.924969 6.253689 2.344255 3.314290 4.084299 43 H 3.872369 6.761278 3.894623 2.543694 3.487439 6 7 8 9 10 6 N 0.000000 7 N 2.270734 0.000000 8 N 2.198385 1.363913 0.000000 9 N 8.037020 6.970166 6.039867 0.000000 10 N 15.594683 14.409334 13.549804 7.626734 0.000000 11 C 1.364893 1.324128 2.093581 8.051333 15.572559 12 C 1.324582 2.218133 1.351860 6.806335 14.332309 13 C 3.613045 2.450336 1.449825 4.664018 12.116462 14 C 4.388278 3.428253 2.505482 3.796934 11.414442 15 C 4.561787 3.361535 2.990383 4.694375 12.137632 16 C 4.562755 3.910744 3.608927 5.635566 13.005108 17 C 5.290802 4.540942 4.604169 6.680430 13.804220 18 C 5.985430 4.761093 5.093144 6.931192 13.793031 19 C 5.961114 4.300005 4.660845 6.214264 13.010228 20 C 5.277076 3.565627 3.633168 5.095862 12.196093 21 C 5.811761 4.647481 3.791607 2.385406 9.960073 22 C 6.765310 5.869899 4.853927 1.346880 8.930321 23 C 8.471229 7.994849 6.810062 2.311792 7.791409 24 C 8.889269 8.051354 7.004697 1.342278 6.876006 25 C 10.313290 9.362553 8.370732 2.445516 5.400666 26 C 11.300387 10.524160 9.452561 3.727704 4.841858 27 C 12.622526 11.750261 10.723437 4.873271 3.516118 28 C 13.042942 11.943897 11.032888 5.078666 2.596673 29 C 12.204537 10.939495 10.127363 4.232317 3.517473 30 C 10.834779 9.615958 8.774863 2.844680 4.841748 31 C 14.448991 13.298157 12.417651 6.479916 1.163873 32 H 2.156337 2.102921 3.136384 9.009245 16.499568 33 H 2.153243 3.245035 2.137720 6.585055 14.011778 34 H 4.380856 4.267315 3.733858 5.834410 13.225337 35 H 6.814101 5.651913 6.098142 7.866672 14.486171 36 H 6.324803 4.809432 4.208996 2.559776 9.756015 37 H 9.183076 8.888260 7.652397 3.346918 7.723528 38 H 11.139152 10.578140 9.422432 4.085055 5.639528 39 H 13.411224 12.649198 11.574902 5.834821 3.499272 40 H 12.708733 11.289255 10.582603 4.870007 3.500529 41 H 10.255133 8.880817 8.145225 2.485802 5.657769 42 H 4.219321 2.510607 2.057418 4.771559 11.991420 43 H 3.989693 3.243209 2.081193 4.522610 11.795674 11 12 13 14 15 11 C 0.000000 12 C 2.097868 0.000000 13 C 3.487307 2.533050 0.000000 14 C 4.367563 3.299483 1.559974 0.000000 15 C 4.252760 3.831729 2.578890 1.570710 0.000000 16 C 4.427768 4.045423 3.617373 2.577663 1.401542 17 C 4.944755 5.057853 4.761462 3.849358 2.402843 18 C 5.338600 5.808344 5.141791 4.381364 2.810704 19 C 5.168194 5.644409 4.468800 3.879966 2.439923 20 C 4.617285 4.717348 3.187752 2.598348 1.398765 21 C 5.723008 4.671595 2.498857 1.486088 2.456285 22 C 6.866977 5.528620 3.557357 2.580334 3.657141 23 C 8.846132 7.172089 5.618795 4.756270 5.902672 24 C 9.056588 7.609129 5.669190 4.814950 5.817484 25 C 10.422763 9.035781 6.991123 6.187841 7.097161 26 C 11.524488 9.997383 8.110887 7.324809 8.308491 27 C 12.794363 11.323114 9.349645 8.587996 9.508776 28 C 13.070961 11.773678 9.614288 8.875322 9.665597 29 C 12.116730 10.975798 8.695896 7.968778 8.651870 30 C 10.771900 9.605169 7.352492 6.592546 7.318149 31 C 14.447193 13.183662 10.989558 10.272852 11.022612 32 H 1.081502 3.141338 4.475473 5.326760 5.009654 33 H 3.157227 1.079707 2.862692 3.405627 4.219856 34 H 4.569795 3.820946 3.856192 2.805686 2.181794 35 H 6.121735 6.762786 6.214745 5.466911 3.896396 36 H 6.010231 5.285964 2.908010 2.197315 2.686563 37 H 9.666558 7.884932 6.529562 5.703841 6.867498 38 H 11.489998 9.826610 8.153314 7.370613 8.444493 39 H 13.654273 12.100432 10.227140 9.473449 10.438258 40 H 12.512846 11.520922 9.149999 8.461978 9.022707 41 H 10.080233 9.075673 6.725088 5.985169 6.585930 42 H 3.759719 3.343600 1.087047 2.183962 2.840327 43 H 4.118117 2.776358 1.092096 2.162505 3.509281 16 17 18 19 20 16 C 0.000000 17 C 1.389992 0.000000 18 C 2.440751 1.398342 0.000000 19 C 2.810999 2.399993 1.388623 0.000000 20 C 2.397544 2.723331 2.374431 1.371239 0.000000 21 C 3.578205 4.712408 5.019736 4.308777 3.026090 22 C 4.544806 5.719032 6.145089 5.539656 4.330018 23 C 6.512778 7.713445 8.316582 7.867126 6.716405 24 C 6.616808 7.708881 8.082947 7.466344 6.358014 25 C 7.927504 8.931878 9.187520 8.508160 7.476870 26 C 9.050509 10.092053 10.441326 9.831113 8.790303 27 C 10.280806 11.260461 11.520091 10.864669 9.879855 28 C 10.523726 11.402372 11.492565 10.742564 9.839776 29 C 9.581206 10.395132 10.371037 9.550221 8.690408 30 C 8.252049 9.122135 9.165091 8.363880 7.436174 31 C 11.886892 12.718297 12.747973 11.977428 11.126827 32 H 5.087979 5.352082 5.602121 5.501208 5.183109 33 H 4.368206 5.523071 6.420486 6.306968 5.294210 34 H 1.082586 2.133771 3.405950 3.892258 3.399618 35 H 3.404721 2.141188 1.089592 2.180578 3.381921 36 H 3.964008 4.877499 4.875933 3.929710 2.712879 37 H 7.376033 8.584351 9.265002 8.883985 7.746427 38 H 9.091136 10.200639 10.686692 10.165890 9.082497 39 H 11.159424 12.163760 12.483963 11.871115 10.874549 40 H 9.996755 10.713464 10.550253 9.664749 8.896508 41 H 7.590108 8.391137 8.320647 7.446561 6.559384 42 H 4.076691 5.031692 5.114838 4.194431 2.943060 43 H 4.483437 5.720158 6.182950 5.515587 4.197906 21 22 23 24 25 21 C 0.000000 22 C 1.382131 0.000000 23 C 3.805459 2.438473 0.000000 24 C 3.540129 2.236091 1.408943 0.000000 25 C 4.822246 3.621682 2.562593 1.475558 0.000000 26 C 6.043488 4.749353 3.027459 2.514775 1.405285 27 C 7.245475 6.010253 4.415571 3.787263 2.428143 28 C 7.443276 6.358472 5.234126 4.279367 2.803994 29 C 6.495972 5.572508 4.986496 3.768742 2.428372 30 C 5.126655 4.185464 3.809815 2.487791 1.406077 31 C 8.826333 7.775563 6.641377 5.712146 4.236794 32 H 6.657061 7.854031 9.890981 10.057627 11.405071 33 H 4.674201 5.282809 6.611231 7.221918 8.668251 34 H 3.901185 4.644149 6.317867 6.649878 8.024031 35 H 6.058716 7.146435 9.270575 9.005207 10.051342 36 H 1.084084 2.088209 4.471172 3.878071 4.939902 37 H 4.852230 3.501254 1.080829 2.240882 2.946123 38 H 6.226082 4.863645 2.719447 2.752452 2.170112 39 H 8.179089 6.897346 5.066500 4.661834 3.410629 40 H 6.976373 6.213282 5.931781 4.635967 3.411513 41 H 4.500003 3.799571 4.087439 2.679748 2.153210 42 H 2.703725 3.885041 6.094096 5.902237 7.098411 43 H 2.758016 3.451116 5.176615 5.349649 6.665209 26 27 28 29 30 26 C 0.000000 27 C 1.388871 0.000000 28 C 2.416962 1.405007 0.000000 29 C 2.797778 2.434242 1.405901 0.000000 30 C 2.423003 2.797091 2.416457 1.387790 0.000000 31 C 3.726392 2.457317 1.432800 2.458835 3.726309 32 H 12.537664 13.791824 14.021217 13.024095 11.692948 33 H 9.515926 10.869421 11.435710 10.748070 9.378790 34 H 9.032460 10.317365 10.699993 9.870523 8.521906 35 H 11.301996 12.336964 12.257543 11.118958 9.965614 36 H 6.271332 7.347282 7.339233 6.243450 4.940296 37 H 2.888755 4.225157 5.278872 5.317574 4.327454 38 H 1.083851 2.130930 3.390939 3.881496 3.413502 39 H 2.149204 1.083945 2.161475 3.416328 3.881028 40 H 3.881898 3.416077 2.161986 1.084129 2.149126 41 H 3.402148 3.880254 3.400747 2.146177 1.083202 42 H 8.304783 9.457497 9.570492 8.549036 7.259569 43 H 7.677084 8.929191 9.290401 8.479138 7.152211 31 32 33 34 35 31 C 0.000000 32 H 15.383952 0.000000 33 H 12.856112 4.172076 0.000000 34 H 12.089751 5.300642 3.922248 0.000000 35 H 13.471094 6.238970 7.399503 4.269508 0.000000 36 H 8.659979 6.851464 5.457146 4.524093 5.862691 37 H 6.613408 10.726374 7.218795 7.073895 10.205013 38 H 4.586318 12.531811 9.242132 8.944905 11.574652 39 H 2.679932 14.670332 11.580954 11.127960 13.302496 40 H 2.681379 13.371133 11.379810 10.385967 11.241164 41 H 4.602150 10.956253 8.960931 7.973677 9.106783 42 H 10.896365 4.603768 3.842391 4.549528 6.150357 43 H 10.667375 5.145408 2.774255 4.544728 7.264002 36 37 38 39 40 36 H 0.000000 37 H 5.549197 0.000000 38 H 6.626020 2.215048 0.000000 39 H 8.347299 4.664415 2.451781 0.000000 40 H 6.566556 6.342638 4.965583 4.311527 0.000000 41 H 4.134180 4.814763 4.308487 4.964197 2.477376 42 H 2.688893 7.067255 8.477832 10.388760 8.886856 43 H 3.310043 6.006377 7.640989 9.749649 9.011310 41 42 43 41 H 0.000000 42 H 6.525008 0.000000 43 H 6.646064 1.781527 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): 0.3099629 0.0578091 0.0546214 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.95723 -24.70491 -24.70066 -19.19147 -14.43061 Alpha occ. eigenvalues -- -14.37322 -14.36513 -14.34928 -14.33312 -10.30108 Alpha occ. eigenvalues -- -10.28942 -10.27222 -10.27085 -10.26758 -10.26382 Alpha occ. eigenvalues -- -10.25887 -10.25529 -10.25285 -10.24740 -10.24519 Alpha occ. eigenvalues -- -10.23939 -10.23448 -10.22469 -10.22371 -10.22293 Alpha occ. eigenvalues -- -10.21969 -10.21513 -10.20285 -10.19489 -10.16827 Alpha occ. eigenvalues -- -8.01715 -5.98069 -5.97705 -5.97513 -1.21432 Alpha occ. eigenvalues -- -1.20333 -1.08449 -1.06927 -1.00123 -0.92020 Alpha occ. eigenvalues -- -0.91217 -0.88788 -0.86783 -0.85114 -0.84027 Alpha occ. eigenvalues -- -0.83719 -0.80764 -0.77560 -0.77447 -0.74790 Alpha occ. eigenvalues -- -0.73771 -0.72146 -0.67321 -0.66326 -0.63608 Alpha occ. eigenvalues -- -0.63359 -0.61747 -0.60803 -0.60483 -0.59561 Alpha occ. eigenvalues -- -0.58125 -0.56959 -0.55009 -0.54726 -0.53229 Alpha occ. eigenvalues -- -0.52332 -0.51510 -0.50477 -0.49594 -0.49303 Alpha occ. eigenvalues -- -0.48034 -0.47153 -0.46288 -0.46111 -0.45518 Alpha occ. eigenvalues -- -0.45300 -0.44605 -0.44259 -0.43619 -0.43374 Alpha occ. eigenvalues -- -0.42807 -0.42422 -0.41955 -0.41528 -0.41127 Alpha occ. eigenvalues -- -0.40869 -0.39099 -0.38563 -0.37608 -0.37421 Alpha occ. eigenvalues -- -0.37368 -0.36565 -0.35951 -0.34643 -0.34335 Alpha occ. eigenvalues -- -0.33684 -0.32553 -0.32370 -0.31587 -0.31072 Alpha occ. eigenvalues -- -0.29583 -0.28681 -0.27958 -0.27276 -0.26012 Alpha occ. eigenvalues -- -0.25477 -0.23403 -0.18823 Alpha virt. eigenvalues -- -0.15734 -0.07750 -0.02877 -0.01962 -0.00392 Alpha virt. eigenvalues -- -0.00067 0.00216 0.01122 0.02337 0.02950 Alpha virt. eigenvalues -- 0.04519 0.05778 0.07809 0.09344 0.09564 Alpha virt. eigenvalues -- 0.10153 0.11240 0.12099 0.12970 0.13191 Alpha virt. eigenvalues -- 0.14126 0.14536 0.14767 0.15734 0.16114 Alpha virt. eigenvalues -- 0.16709 0.16742 0.16860 0.17776 0.18174 Alpha virt. eigenvalues -- 0.19260 0.19685 0.19923 0.20895 0.21432 Alpha virt. eigenvalues -- 0.22464 0.23143 0.24036 0.24706 0.25650 Alpha virt. eigenvalues -- 0.26510 0.28020 0.28718 0.29353 0.29864 Alpha virt. eigenvalues -- 0.31448 0.31821 0.33494 0.33770 0.34386 Alpha virt. eigenvalues -- 0.35471 0.36405 0.37709 0.38948 0.39206 Alpha virt. eigenvalues -- 0.40255 0.41758 0.43373 0.44088 0.46056 Alpha virt. eigenvalues -- 0.46661 0.47446 0.48066 0.48434 0.49019 Alpha virt. eigenvalues -- 0.49429 0.50411 0.51061 0.52316 0.52613 Alpha virt. eigenvalues -- 0.52962 0.53184 0.53595 0.53844 0.54384 Alpha virt. eigenvalues -- 0.54884 0.55115 0.55958 0.56641 0.56770 Alpha virt. eigenvalues -- 0.57322 0.57752 0.58294 0.58531 0.58968 Alpha virt. eigenvalues -- 0.59223 0.60152 0.60427 0.60966 0.61119 Alpha virt. eigenvalues -- 0.62736 0.62856 0.63640 0.64184 0.64564 Alpha virt. eigenvalues -- 0.64915 0.65102 0.65423 0.65802 0.66549 Alpha virt. eigenvalues -- 0.68598 0.69012 0.69180 0.70110 0.70859 Alpha virt. eigenvalues -- 0.71062 0.71677 0.72675 0.73655 0.74712 Alpha virt. eigenvalues -- 0.74808 0.75915 0.76188 0.76442 0.77130 Alpha virt. eigenvalues -- 0.77815 0.78041 0.78362 0.78875 0.79215 Alpha virt. eigenvalues -- 0.80634 0.81010 0.81801 0.81995 0.82212 Alpha virt. eigenvalues -- 0.82555 0.83324 0.84496 0.84718 0.85258 Alpha virt. eigenvalues -- 0.85617 0.86457 0.86556 0.87362 0.87660 Alpha virt. eigenvalues -- 0.88592 0.88911 0.89233 0.90241 0.91204 Alpha virt. eigenvalues -- 0.91534 0.92673 0.93287 0.93719 0.95051 Alpha virt. eigenvalues -- 0.96034 0.96719 0.97665 0.98223 0.99608 Alpha virt. eigenvalues -- 1.00292 1.01493 1.02856 1.04357 1.05118 Alpha virt. eigenvalues -- 1.06738 1.08328 1.10106 1.10465 1.11628 Alpha virt. eigenvalues -- 1.12164 1.13918 1.15012 1.15303 1.17320 Alpha virt. eigenvalues -- 1.18299 1.19276 1.21241 1.21454 1.21827 Alpha virt. eigenvalues -- 1.22649 1.23796 1.24453 1.24524 1.26533 Alpha virt. eigenvalues -- 1.26912 1.28716 1.29495 1.30047 1.30706 Alpha virt. eigenvalues -- 1.31052 1.31883 1.34111 1.34613 1.34898 Alpha virt. eigenvalues -- 1.35955 1.36409 1.36882 1.37218 1.37417 Alpha virt. eigenvalues -- 1.39018 1.39376 1.40157 1.41205 1.41733 Alpha virt. eigenvalues -- 1.43005 1.43386 1.44734 1.45476 1.46358 Alpha virt. eigenvalues -- 1.46578 1.47741 1.48421 1.48883 1.49989 Alpha virt. eigenvalues -- 1.50345 1.51753 1.52062 1.53668 1.53963 Alpha virt. eigenvalues -- 1.56337 1.57648 1.60725 1.62039 1.63500 Alpha virt. eigenvalues -- 1.65042 1.65746 1.67618 1.69415 1.70873 Alpha virt. eigenvalues -- 1.71999 1.73590 1.74221 1.75691 1.76017 Alpha virt. eigenvalues -- 1.76744 1.77499 1.78430 1.79056 1.79822 Alpha virt. eigenvalues -- 1.80570 1.81018 1.82107 1.82569 1.83604 Alpha virt. eigenvalues -- 1.84326 1.85607 1.86613 1.87104 1.87714 Alpha virt. eigenvalues -- 1.88225 1.90346 1.90515 1.91142 1.91390 Alpha virt. eigenvalues -- 1.91845 1.92719 1.93374 1.94102 1.94699 Alpha virt. eigenvalues -- 1.95494 1.95655 1.96090 1.96965 1.98331 Alpha virt. eigenvalues -- 1.99139 2.00370 2.01543 2.01546 2.02349 Alpha virt. eigenvalues -- 2.03690 2.04366 2.05409 2.05440 2.05854 Alpha virt. eigenvalues -- 2.07428 2.08304 2.08763 2.09651 2.10359 Alpha virt. eigenvalues -- 2.11063 2.12065 2.13315 2.14641 2.15801 Alpha virt. eigenvalues -- 2.17890 2.18951 2.20687 2.21538 2.23264 Alpha virt. eigenvalues -- 2.23519 2.24951 2.25620 2.26756 2.26928 Alpha virt. eigenvalues -- 2.27459 2.28582 2.29298 2.29886 2.30160 Alpha virt. eigenvalues -- 2.30824 2.31551 2.33321 2.34238 2.35701 Alpha virt. eigenvalues -- 2.36518 2.37603 2.38510 2.39047 2.39405 Alpha virt. eigenvalues -- 2.40996 2.42218 2.42444 2.43310 2.44057 Alpha virt. eigenvalues -- 2.46150 2.46443 2.46938 2.48090 2.48357 Alpha virt. eigenvalues -- 2.48481 2.49826 2.51006 2.51340 2.52112 Alpha virt. eigenvalues -- 2.53681 2.54679 2.56326 2.57976 2.58540 Alpha virt. eigenvalues -- 2.58634 2.59298 2.60507 2.61415 2.62092 Alpha virt. eigenvalues -- 2.62615 2.63186 2.63353 2.64827 2.65303 Alpha virt. eigenvalues -- 2.66248 2.67075 2.68645 2.68856 2.69917 Alpha virt. eigenvalues -- 2.70930 2.73328 2.74759 2.75891 2.76591 Alpha virt. eigenvalues -- 2.79200 2.80192 2.80900 2.82028 2.82268 Alpha virt. eigenvalues -- 2.83659 2.85885 2.87462 2.89323 2.92410 Alpha virt. eigenvalues -- 2.93847 2.95025 2.96376 2.97022 3.02562 Alpha virt. eigenvalues -- 3.04072 3.05061 3.05515 3.07411 3.10917 Alpha virt. eigenvalues -- 3.13070 3.15153 3.16695 3.18022 3.19848 Alpha virt. eigenvalues -- 3.24168 3.24809 3.29044 3.31398 3.34630 Alpha virt. eigenvalues -- 3.37489 3.39899 3.40544 3.42600 3.43138 Alpha virt. eigenvalues -- 3.46777 3.49486 3.50244 3.55245 3.66083 Alpha virt. eigenvalues -- 3.76886 3.81652 3.92270 4.01230 4.01990 Alpha virt. eigenvalues -- 4.03434 4.05891 4.09622 4.10521 4.12754 Alpha virt. eigenvalues -- 4.13215 4.15148 4.16496 4.19851 4.20341 Alpha virt. eigenvalues -- 4.26533 4.29553 4.31879 4.35996 4.39651 Alpha virt. eigenvalues -- 4.40621 4.41046 4.44798 4.51237 4.60418 Alpha virt. eigenvalues -- 4.62252 4.68462 4.75720 4.88278 5.14454 Alpha virt. eigenvalues -- 5.41919 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.238733 -0.000000 -0.000003 0.025164 -0.000252 0.000000 2 F -0.000000 9.115150 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.157421 0.000010 0.000001 0.000000 4 O 0.025164 0.000000 0.000010 8.202550 0.284518 -0.000043 5 H -0.000252 0.000000 0.000001 0.284518 0.390315 0.000003 6 N 0.000000 0.000000 0.000000 -0.000043 0.000003 6.760877 7 N 0.000000 0.000000 -0.000081 0.000077 0.000002 -0.066354 8 N -0.000027 -0.000000 -0.000295 -0.002582 -0.000137 -0.074117 9 N -0.076472 -0.000000 -0.000007 0.000193 0.000002 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000004 0.000008 0.000000 0.448395 12 C -0.000002 -0.000000 -0.000008 0.004293 -0.000314 0.502605 13 C -0.000123 0.000000 -0.004064 -0.062108 0.007979 0.005691 14 C -0.002772 -0.000018 -0.002175 0.192790 -0.024616 -0.000029 15 C 0.000819 0.004279 -0.059868 -0.034270 -0.005230 -0.000077 16 C -0.000061 -0.042251 0.001920 -0.003056 0.004131 -0.000168 17 C -0.000009 0.274275 0.000183 0.000835 -0.000057 -0.000007 18 C 0.000001 -0.043590 0.001658 -0.000003 -0.000027 0.000000 19 C -0.000002 0.004031 -0.037916 -0.000079 0.000008 0.000000 20 C -0.000055 -0.000002 0.235092 0.002378 0.000357 0.000008 21 C -0.068573 0.000000 -0.003450 -0.051304 -0.003200 -0.000000 22 C 0.259303 0.000000 0.000836 -0.008944 0.001093 0.000000 23 C 0.307949 0.000000 0.000000 0.000559 -0.000141 0.000000 24 C -0.061052 0.000000 -0.000000 0.000022 -0.000004 0.000000 25 C 0.002918 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000146 -0.000000 0.000000 0.000000 0.000000 0.000000 27 C -0.000002 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000013 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000127 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.042211 33 H 0.000042 -0.000000 0.000000 0.004679 -0.000169 -0.031659 34 H -0.000074 -0.001111 -0.000017 0.007933 0.001309 -0.000001 35 H -0.000000 0.000044 -0.000013 -0.000000 -0.000000 0.000000 36 H 0.004754 -0.000000 0.020522 0.002856 -0.000029 -0.000000 37 H -0.028101 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000023 0.000000 0.000000 0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 41 H 0.000098 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000023 -0.000000 0.014587 0.002976 -0.000208 -0.000185 43 H 0.001149 -0.000000 0.000152 -0.001441 -0.000271 0.000114 7 8 9 10 11 12 1 S 0.000000 -0.000027 -0.076472 -0.000000 -0.000000 -0.000002 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 3 F -0.000081 -0.000295 -0.000007 0.000000 0.000004 -0.000008 4 O 0.000077 -0.002582 0.000193 0.000000 0.000008 0.004293 5 H 0.000002 -0.000137 0.000002 0.000000 0.000000 -0.000314 6 N -0.066354 -0.074117 -0.000000 0.000000 0.448395 0.502605 7 N 6.798821 0.281600 -0.000000 0.000000 0.464712 -0.099447 8 N 0.281600 6.682037 0.000000 0.000000 -0.108387 0.383800 9 N -0.000000 0.000000 6.945517 -0.000000 0.000000 -0.000000 10 N 0.000000 0.000000 -0.000000 6.730608 0.000000 0.000000 11 C 0.464712 -0.108387 0.000000 0.000000 4.684984 -0.113467 12 C -0.099447 0.383800 -0.000000 0.000000 -0.113467 4.675512 13 C -0.048129 0.247317 -0.000028 0.000000 0.008202 -0.041356 14 C 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-0.005967 -0.012052 -0.000182 -0.000175 -0.012766 -0.000000 25 C -0.005873 -0.035523 0.002960 0.003150 -0.040620 -0.000000 26 C 0.002536 0.367783 -0.029460 0.000540 0.004898 0.000000 27 C 0.000100 -0.032394 0.374732 0.004329 0.000486 -0.000000 28 C 0.000000 0.003613 -0.040691 -0.041553 0.003814 0.000000 29 C 0.000002 0.000551 0.004234 0.375395 -0.036031 0.000000 30 C -0.000209 0.004847 0.000615 -0.029834 0.372572 0.000000 31 C 0.000000 -0.000219 -0.006357 -0.006495 -0.000199 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000019 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000094 34 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000083 0.000593 37 H 0.471643 0.002284 -0.000002 0.000000 -0.000009 0.000000 38 H 0.002284 0.572282 -0.004968 0.000015 -0.000137 0.000000 39 H -0.000002 -0.004968 0.558721 -0.000139 0.000015 0.000000 40 H 0.000000 0.000015 -0.000139 0.560386 -0.004931 0.000000 41 H -0.000009 -0.000137 0.000015 -0.004931 0.560447 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.527501 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.020338 43 1 S 0.001149 2 F -0.000000 3 F 0.000152 4 O -0.001441 5 H -0.000271 6 N 0.000114 7 N 0.002609 8 N -0.035493 9 N -0.000031 10 N 0.000000 11 C -0.000221 12 C -0.001109 13 C 0.378420 14 C -0.037325 15 C 0.005475 16 C -0.000003 17 C -0.000000 18 C -0.000000 19 C 0.000000 20 C 0.000032 21 C -0.002651 22 C 0.001284 23 C -0.000004 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C 0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C -0.000000 32 H 0.000006 33 H 0.001302 34 H -0.000008 35 H -0.000000 36 H 0.000073 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.020338 43 H 0.541458 Mulliken charges: 1 1 S 0.396365 2 F -0.310807 3 F -0.324490 4 O -0.568010 5 H 0.344935 6 N -0.502842 7 N -0.295839 8 N -0.268842 9 N -0.488609 10 N -0.526207 11 C 0.211847 12 C 0.291714 13 C -0.026102 14 C 0.183943 15 C 0.029893 16 C -0.207059 17 C 0.343463 18 C -0.193280 19 C -0.210970 20 C 0.275562 21 C -0.055655 22 C 0.087970 23 C -0.292919 24 C 0.290989 25 C 0.097491 26 C -0.128282 27 C -0.089309 28 C 0.099065 29 C -0.083490 30 C -0.111310 31 C 0.261752 32 H 0.132663 33 H 0.158883 34 H 0.118369 35 H 0.104023 36 H 0.179601 37 H 0.200981 38 H 0.129058 39 H 0.139959 40 H 0.138767 41 H 0.135546 42 H 0.164360 43 H 0.166821 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.396365 2 F -0.310807 3 F -0.324490 4 O -0.223074 6 N -0.502842 7 N -0.295839 8 N -0.268842 9 N -0.488609 10 N -0.526207 11 C 0.344510 12 C 0.450597 13 C 0.305079 14 C 0.183943 15 C 0.029893 16 C -0.088690 17 C 0.343463 18 C -0.089257 19 C -0.210970 20 C 0.275562 21 C 0.123946 22 C 0.087970 23 C -0.091938 24 C 0.290989 25 C 0.097491 26 C 0.000776 27 C 0.050650 28 C 0.099065 29 C 0.055277 30 C 0.024236 31 C 0.261752 Electronic spatial extent (au): = 102072.6982 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3975 Y= -10.6556 Z= 8.4473 Tot= 13.6035 Quadrupole moment (field-independent basis, Debye-Ang): XX= -183.6836 YY= -338.1421 ZZ= -157.7961 XY= -9.8649 XZ= 41.7886 YZ= -27.0494 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 42.8570 YY= -111.6015 ZZ= 68.7445 XY= -9.8649 XZ= 41.7886 YZ= -27.0494 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1161.1622 YYY= -5949.3001 ZZZ= -4943.7919 XYY= -560.6083 XXY= -1404.8240 XXZ= -1143.4337 XZZ= 106.1549 YZZ= -2171.2446 YYZ= -2019.7634 XYZ= 211.5410 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7916.3221 YYYY= -84586.1538 ZZZZ= -109053.5411 XXXY= -8383.6843 XXXZ= -5443.1460 YYYX= -10660.8959 YYYZ= -38244.6711 ZZZX= -598.4533 ZZZY= -50470.3323 XXYY= -12486.0178 XXZZ= -12326.8726 YYZZ= -34961.3071 XXYZ= -8965.8602 YYXZ= -922.6619 ZZXY= 242.3478 N-N= 2.787723508354D+03 E-N=-9.681062289958D+03 KE= 1.741313015085D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RB3LYP\6-31G(d,p)\C21H13F2N5O1 S1\JACOL\28-Mar-2023\0\\# b3lyp/6-31g(d,p) nosymm opt=vtight freq int= ultrafine scrf(cpcm, solvent=acetonitrile)\\gaussian input\\0,1\S,2.17 67597362,5.3340626602,7.729683029\F,-0.3503234953,7.448745342,1.367396 5954\F,2.9022034449,10.1734925365,4.8087097022\O,2.6707964839,5.922634 9383,5.0142545141\H,1.7225716536,5.7266870227,4.9696493687\N,5.2564882 705,6.0501983526,1.6674729947\N,4.9603223472,8.1304819386,2.5282517949 \N,4.7568294524,7.180555268,3.4855852449\N,1.853545182,7.7208119298,8. 7542718965\N,-0.0511054188,9.1517956748,15.9993844418\C,5.2559347733,7 .3998745508,1.4642303052\C,4.9351768967,5.9527244507,2.9487905897\C,4. 3770679594,7.547815311,4.8357306095\C,2.8583058961,7.3255617687,5.1140 881377\C,1.9772878742,8.1110603106,4.0777824919\C,1.1694429354,7.41433 25465,3.1687840401\C,0.4284870365,8.1368696651,2.2408816468\C,0.421591 1641,9.5350354193,2.2197842474\C,1.2475585698,10.2233679762,3.09856107 73\C,2.0104766671,9.5062849495,3.9840237021\C,2.5024873523,7.840449444 9,6.4619534798\C,2.1698497889,7.1178148696,7.5921908292\C,1.7604359812 ,5.4926783919,9.3634793988\C,1.6303609265,6.8428072732,9.7447300925\C, 1.2716220546,7.3174120222,11.0950368541\C,1.0889576702,6.4244273151,12 .1646339907\C,0.7488959699,6.8914083608,13.4276659421\C,0.5859217603,8 .2704694198,13.6413834728\C,0.7680894552,9.1727280144,12.5786972437\C, 1.1076331064,8.6955679763,11.3205277168\C,0.2345238332,8.7565711128,14 .9425907612\H,5.4853275432,7.8554717119,0.5105757072\H,4.8217416317,5. 0441131855,3.5209136265\H,1.1376369654,6.3328131953,3.1327702741\H,-0. 2680611897,10.0371219165,1.5419201092\H,2.5018232225,8.9173862291,6.58 62321246\H,1.6220974388,4.6140695339,9.9775642563\H,1.2138079246,5.357 0206275,12.023965987\H,0.6104861786,6.1958316136,14.2473929711\H,0.642 667439,10.2367601378,12.7443526958\H,1.2485457267,9.3860351885,10.4978 948598\H,4.6288393626,8.5963729256,4.9728813359\H,4.9418924288,6.93827 59222,5.5443268405\\Version=ES64L-G16RevA.03\HF=-1754.7520497\RMSD=9.1 90e-10\RMSF=7.275e-07\Dipole=0.1563756,-4.1922321,3.3234256\Quadrupole =31.8631195,-82.9729737,51.1098542,-7.3342836,31.0688044,-20.1105306\P G=C01 [X(C21H13F2N5O1S1)]\\@ THE MOLECULE ALSO HAS A BODY. WHEN THIS BODY IS HIT, THE MOLECULE FEELS HURT ALL OVER -- A. KITAIGORODSKI Job cpu time: 0 days 6 hours 22 minutes 15.8 seconds. Elapsed time: 0 days 1 hours 35 minutes 41.3 seconds. File lengths (MBytes): RWF= 272 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Tue Mar 28 02:03:30 2023. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-41437.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.1767597362,5.3340626602,7.729683029 F,0,-0.3503234953,7.448745342,1.3673965954 F,0,2.9022034449,10.1734925365,4.8087097022 O,0,2.6707964839,5.9226349383,5.0142545141 H,0,1.7225716536,5.7266870227,4.9696493687 N,0,5.2564882705,6.0501983526,1.6674729947 N,0,4.9603223472,8.1304819386,2.5282517949 N,0,4.7568294524,7.180555268,3.4855852449 N,0,1.853545182,7.7208119298,8.7542718965 N,0,-0.0511054188,9.1517956748,15.9993844418 C,0,5.2559347733,7.3998745508,1.4642303052 C,0,4.9351768967,5.9527244507,2.9487905897 C,0,4.3770679594,7.547815311,4.8357306095 C,0,2.8583058961,7.3255617687,5.1140881377 C,0,1.9772878742,8.1110603106,4.0777824919 C,0,1.1694429354,7.4143325465,3.1687840401 C,0,0.4284870365,8.1368696651,2.2408816468 C,0,0.4215911641,9.5350354193,2.2197842474 C,0,1.2475585698,10.2233679762,3.0985610773 C,0,2.0104766671,9.5062849495,3.9840237021 C,0,2.5024873523,7.8404494449,6.4619534798 C,0,2.1698497889,7.1178148696,7.5921908292 C,0,1.7604359812,5.4926783919,9.3634793988 C,0,1.6303609265,6.8428072732,9.7447300925 C,0,1.2716220546,7.3174120222,11.0950368541 C,0,1.0889576702,6.4244273151,12.1646339907 C,0,0.7488959699,6.8914083608,13.4276659421 C,0,0.5859217603,8.2704694198,13.6413834728 C,0,0.7680894552,9.1727280144,12.5786972437 C,0,1.1076331064,8.6955679763,11.3205277168 C,0,0.2345238332,8.7565711128,14.9425907612 H,0,5.4853275432,7.8554717119,0.5105757072 H,0,4.8217416317,5.0441131855,3.5209136265 H,0,1.1376369654,6.3328131953,3.1327702741 H,0,-0.2680611897,10.0371219165,1.5419201092 H,0,2.5018232225,8.9173862291,6.5862321246 H,0,1.6220974388,4.6140695339,9.9775642563 H,0,1.2138079246,5.3570206275,12.023965987 H,0,0.6104861786,6.1958316136,14.2473929711 H,0,0.642667439,10.2367601378,12.7443526958 H,0,1.2485457267,9.3860351885,10.4978948598 H,0,4.6288393626,8.5963729256,4.9728813359 H,0,4.9418924288,6.9382759222,5.5443268405 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7891 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.6935 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.3576 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.3858 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.9693 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.4189 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3649 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.3246 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3639 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.3241 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.3519 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4498 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3469 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3423 calculate D2E/DX2 analytically ! ! R15 R(10,31) 1.1639 calculate D2E/DX2 analytically ! ! R16 R(11,32) 1.0815 calculate D2E/DX2 analytically ! ! R17 R(12,33) 1.0797 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.56 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.087 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.0921 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5707 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.4861 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.4015 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.3988 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.39 calculate D2E/DX2 analytically ! ! R26 R(16,34) 1.0826 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.3983 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3886 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0896 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.3712 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.3821 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.0841 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.4089 calculate D2E/DX2 analytically ! ! R34 R(23,37) 1.0808 calculate D2E/DX2 analytically ! ! R35 R(24,25) 1.4756 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.4053 calculate D2E/DX2 analytically ! ! R37 R(25,30) 1.4061 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.3889 calculate D2E/DX2 analytically ! ! R39 R(26,38) 1.0839 calculate D2E/DX2 analytically ! ! R40 R(27,28) 1.405 calculate D2E/DX2 analytically ! ! R41 R(27,39) 1.0839 calculate D2E/DX2 analytically ! ! R42 R(28,29) 1.4059 calculate D2E/DX2 analytically ! ! R43 R(28,31) 1.4328 calculate D2E/DX2 analytically ! ! R44 R(29,30) 1.3878 calculate D2E/DX2 analytically ! ! R45 R(29,40) 1.0841 calculate D2E/DX2 analytically ! ! R46 R(30,41) 1.0832 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 88.843 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 109.4142 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.5161 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 102.3008 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.5226 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 121.0844 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 129.3761 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 112.5104 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 115.217 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.2152 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.5664 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.4429 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 126.8694 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.6877 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 112.6497 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.5279 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 109.1096 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 109.9016 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 107.9528 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.6774 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 104.8904 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 111.957 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 112.0083 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 110.9228 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 110.2175 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 106.908 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 120.1726 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 121.988 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 117.7788 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 118.8036 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 122.3531 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 118.779 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 118.1538 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.6219 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 122.1711 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 118.8914 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 118.2456 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 122.8044 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 118.7092 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 117.1048 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 119.3741 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 123.484 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 128.1823 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 116.6354 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 115.1823 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.3939 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.6764 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 121.87 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 111.9324 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.23 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 127.8367 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 114.3174 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 120.3506 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 125.3302 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.5829 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.3648 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 119.0524 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.686 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.8005 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.5131 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.7853 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.2137 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 120.0009 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 119.9938 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 119.9729 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 120.0332 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.757 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 119.959 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.284 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.7255 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 119.1968 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 120.0777 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 180.0198 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 179.9881 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.3899 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 176.8297 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) 0.0967 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.7766 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -166.8593 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -46.4871 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 73.5912 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.1179 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.6909 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.2301 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) 179.7834 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.1826 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -178.8184 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) 0.0392 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.5415 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 0.2736 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) -179.7392 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 178.7622 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -1.2506 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 102.4882 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -18.7505 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -137.6412 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -75.8485 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 162.9129 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 44.0222 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 0.5876 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -176.753 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.5236 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) 179.945 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 64.759 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -56.2969 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -174.5007 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -175.3645 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 63.5796 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -54.6242 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -55.7778 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -176.8337 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 64.9625 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -2.1434 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -179.2488 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 114.6491 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -62.4563 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -125.158 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 57.7366 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 7.2958 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -172.7944 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -109.0777 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 70.8321 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 130.2786 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -49.8116 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -178.3167 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) -1.27 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -1.0915 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 175.9552 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) 2.7521 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) -179.4815 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -174.4195 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 3.3468 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) -179.9474 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -2.6137 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 2.899 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -179.7674 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -178.501 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 4.205 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 4.2034 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -173.0907 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -1.9665 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 175.1974 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 175.927 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -1.7913 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 3.7154 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) -179.3119 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -176.1955 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) 0.7771 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.2169 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.7213 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -179.4329 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) 0.0715 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -177.2102 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 2.7983 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 3.3132 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -176.6783 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) -179.876 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 0.3614 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.1156 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -179.647 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) 179.8843 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) -0.0505 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.1074 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) 179.9578 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) -0.0379 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.9605 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.73 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.1926 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.0495 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) 179.9708 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.8733 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.1064 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) 0.0575 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) -179.9701 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) -179.9628 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) 0.0096 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.0217 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) 179.9559 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.9506 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) -0.0163 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176760 5.334063 7.729683 2 9 0 -0.350323 7.448745 1.367397 3 9 0 2.902203 10.173493 4.808710 4 8 0 2.670796 5.922635 5.014255 5 1 0 1.722572 5.726687 4.969649 6 7 0 5.256488 6.050198 1.667473 7 7 0 4.960322 8.130482 2.528252 8 7 0 4.756829 7.180555 3.485585 9 7 0 1.853545 7.720812 8.754272 10 7 0 -0.051105 9.151796 15.999384 11 6 0 5.255935 7.399875 1.464230 12 6 0 4.935177 5.952724 2.948791 13 6 0 4.377068 7.547815 4.835731 14 6 0 2.858306 7.325562 5.114088 15 6 0 1.977288 8.111060 4.077782 16 6 0 1.169443 7.414333 3.168784 17 6 0 0.428487 8.136870 2.240882 18 6 0 0.421591 9.535035 2.219784 19 6 0 1.247559 10.223368 3.098561 20 6 0 2.010477 9.506285 3.984024 21 6 0 2.502487 7.840449 6.461953 22 6 0 2.169850 7.117815 7.592191 23 6 0 1.760436 5.492678 9.363479 24 6 0 1.630361 6.842807 9.744730 25 6 0 1.271622 7.317412 11.095037 26 6 0 1.088958 6.424427 12.164634 27 6 0 0.748896 6.891408 13.427666 28 6 0 0.585922 8.270469 13.641383 29 6 0 0.768089 9.172728 12.578697 30 6 0 1.107633 8.695568 11.320528 31 6 0 0.234524 8.756571 14.942591 32 1 0 5.485328 7.855472 0.510576 33 1 0 4.821742 5.044113 3.520914 34 1 0 1.137637 6.332813 3.132770 35 1 0 -0.268061 10.037122 1.541920 36 1 0 2.501823 8.917386 6.586232 37 1 0 1.622097 4.614070 9.977564 38 1 0 1.213808 5.357021 12.023966 39 1 0 0.610486 6.195832 14.247393 40 1 0 0.642667 10.236760 12.744353 41 1 0 1.248546 9.386035 10.497895 42 1 0 4.628839 8.596373 4.972881 43 1 0 4.941892 6.938276 5.544327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164965 0.000000 3 F 5.698985 5.463132 0.000000 4 O 2.822063 4.975515 4.262111 0.000000 5 H 2.824575 4.498734 4.603424 0.969286 0.000000 6 N 6.837249 5.786391 5.693117 4.231196 4.847432 7 N 6.528635 5.478623 3.689205 4.036920 4.713988 8 N 5.298930 5.535491 3.761379 2.875887 3.677350 9 N 2.617408 7.713429 4.762645 4.229547 4.279843 10 N 9.376909 14.733804 11.618825 11.768998 11.684706 11 C 7.280439 5.607307 4.941513 4.633341 5.250921 12 C 5.554146 5.716240 5.040552 3.065039 3.802078 13 C 4.256409 5.864076 3.011667 2.363143 3.221924 14 C 3.357367 4.934387 2.864593 1.418919 1.966508 15 C 4.592154 3.633542 2.375574 2.479343 2.558426 16 C 5.113121 2.357090 3.647572 2.808022 2.529272 17 C 6.406179 1.357585 4.106196 4.197902 3.863911 18 C 7.147571 2.382231 3.641923 5.090916 4.874200 19 C 6.798236 3.639875 2.380115 4.918515 4.893542 20 C 5.609372 4.080880 1.385803 3.786812 3.916594 21 C 2.827580 5.852049 2.887227 2.408770 2.702449 22 C 1.789057 6.723753 4.197770 2.885335 3.002169 23 C 1.693451 8.498167 6.630202 4.464233 4.400220 24 C 2.575903 8.629600 6.088953 4.930175 4.904653 25 C 4.009807 9.862806 7.094639 6.393669 6.344615 26 C 4.694784 10.940799 8.452986 7.340432 7.256453 27 C 6.077099 12.123077 9.470756 8.684337 8.593175 28 C 6.789805 12.337039 9.327528 9.180762 9.108335 29 C 6.342921 11.398080 8.119648 8.450100 8.407368 30 C 5.033579 10.136322 6.914370 7.064115 7.037475 31 C 8.216561 13.650581 10.574485 10.608415 10.528725 32 H 8.331845 5.912224 5.524464 5.651599 6.210748 33 H 4.979331 6.096733 5.626151 2.761962 3.488495 34 H 4.817560 2.564347 4.546788 2.461464 2.020807 35 H 8.147658 2.595558 4.554239 6.133759 5.855920 36 H 3.775361 6.126001 2.213073 3.386473 3.660756 37 H 2.424667 9.276897 7.698241 5.238946 5.131006 38 H 4.400985 10.971978 8.837930 7.181838 7.082293 39 H 6.758432 12.976411 10.495832 9.464162 9.355926 40 H 7.178913 11.755602 8.251299 9.081817 9.052788 41 H 4.994303 9.469713 5.976747 6.639898 6.646580 42 H 4.924969 6.253689 2.344255 3.314290 4.084299 43 H 3.872369 6.761278 3.894623 2.543694 3.487439 6 7 8 9 10 6 N 0.000000 7 N 2.270734 0.000000 8 N 2.198385 1.363913 0.000000 9 N 8.037020 6.970166 6.039867 0.000000 10 N 15.594683 14.409334 13.549804 7.626734 0.000000 11 C 1.364893 1.324128 2.093581 8.051333 15.572559 12 C 1.324582 2.218133 1.351860 6.806335 14.332309 13 C 3.613045 2.450336 1.449825 4.664018 12.116462 14 C 4.388278 3.428253 2.505482 3.796934 11.414442 15 C 4.561787 3.361535 2.990383 4.694375 12.137632 16 C 4.562755 3.910744 3.608927 5.635566 13.005108 17 C 5.290802 4.540942 4.604169 6.680430 13.804220 18 C 5.985430 4.761093 5.093144 6.931192 13.793031 19 C 5.961114 4.300005 4.660845 6.214264 13.010228 20 C 5.277076 3.565627 3.633168 5.095862 12.196093 21 C 5.811761 4.647481 3.791607 2.385406 9.960073 22 C 6.765310 5.869899 4.853927 1.346880 8.930321 23 C 8.471229 7.994849 6.810062 2.311792 7.791409 24 C 8.889269 8.051354 7.004697 1.342278 6.876006 25 C 10.313290 9.362553 8.370732 2.445516 5.400666 26 C 11.300387 10.524160 9.452561 3.727704 4.841858 27 C 12.622526 11.750261 10.723437 4.873271 3.516118 28 C 13.042942 11.943897 11.032888 5.078666 2.596673 29 C 12.204537 10.939495 10.127363 4.232317 3.517473 30 C 10.834779 9.615958 8.774863 2.844680 4.841748 31 C 14.448991 13.298157 12.417651 6.479916 1.163873 32 H 2.156337 2.102921 3.136384 9.009245 16.499568 33 H 2.153243 3.245035 2.137720 6.585055 14.011778 34 H 4.380856 4.267315 3.733858 5.834410 13.225337 35 H 6.814101 5.651913 6.098142 7.866672 14.486171 36 H 6.324803 4.809432 4.208996 2.559776 9.756015 37 H 9.183076 8.888260 7.652397 3.346918 7.723528 38 H 11.139152 10.578140 9.422432 4.085055 5.639528 39 H 13.411224 12.649198 11.574902 5.834821 3.499272 40 H 12.708733 11.289255 10.582603 4.870007 3.500529 41 H 10.255133 8.880817 8.145225 2.485802 5.657769 42 H 4.219321 2.510607 2.057418 4.771559 11.991420 43 H 3.989693 3.243209 2.081193 4.522610 11.795674 11 12 13 14 15 11 C 0.000000 12 C 2.097868 0.000000 13 C 3.487307 2.533050 0.000000 14 C 4.367563 3.299483 1.559974 0.000000 15 C 4.252760 3.831729 2.578890 1.570710 0.000000 16 C 4.427768 4.045423 3.617373 2.577663 1.401542 17 C 4.944755 5.057853 4.761462 3.849358 2.402843 18 C 5.338600 5.808344 5.141791 4.381364 2.810704 19 C 5.168194 5.644409 4.468800 3.879966 2.439923 20 C 4.617285 4.717348 3.187752 2.598348 1.398765 21 C 5.723008 4.671595 2.498857 1.486088 2.456285 22 C 6.866977 5.528620 3.557357 2.580334 3.657141 23 C 8.846132 7.172089 5.618795 4.756270 5.902672 24 C 9.056588 7.609129 5.669190 4.814950 5.817484 25 C 10.422763 9.035781 6.991123 6.187841 7.097161 26 C 11.524488 9.997383 8.110887 7.324809 8.308491 27 C 12.794363 11.323114 9.349645 8.587996 9.508776 28 C 13.070961 11.773678 9.614288 8.875322 9.665597 29 C 12.116730 10.975798 8.695896 7.968778 8.651870 30 C 10.771900 9.605169 7.352492 6.592546 7.318149 31 C 14.447193 13.183662 10.989558 10.272852 11.022612 32 H 1.081502 3.141338 4.475473 5.326760 5.009654 33 H 3.157227 1.079707 2.862692 3.405627 4.219856 34 H 4.569795 3.820946 3.856192 2.805686 2.181794 35 H 6.121735 6.762786 6.214745 5.466911 3.896396 36 H 6.010231 5.285964 2.908010 2.197315 2.686563 37 H 9.666558 7.884932 6.529562 5.703841 6.867498 38 H 11.489998 9.826610 8.153314 7.370613 8.444493 39 H 13.654273 12.100432 10.227140 9.473449 10.438258 40 H 12.512846 11.520922 9.149999 8.461978 9.022707 41 H 10.080233 9.075673 6.725088 5.985169 6.585930 42 H 3.759719 3.343600 1.087047 2.183962 2.840327 43 H 4.118117 2.776358 1.092096 2.162505 3.509281 16 17 18 19 20 16 C 0.000000 17 C 1.389992 0.000000 18 C 2.440751 1.398342 0.000000 19 C 2.810999 2.399993 1.388623 0.000000 20 C 2.397544 2.723331 2.374431 1.371239 0.000000 21 C 3.578205 4.712408 5.019736 4.308777 3.026090 22 C 4.544806 5.719032 6.145089 5.539656 4.330018 23 C 6.512778 7.713445 8.316582 7.867126 6.716405 24 C 6.616808 7.708881 8.082947 7.466344 6.358014 25 C 7.927504 8.931878 9.187520 8.508160 7.476870 26 C 9.050509 10.092053 10.441326 9.831113 8.790303 27 C 10.280806 11.260461 11.520091 10.864669 9.879855 28 C 10.523726 11.402372 11.492565 10.742564 9.839776 29 C 9.581206 10.395132 10.371037 9.550221 8.690408 30 C 8.252049 9.122135 9.165091 8.363880 7.436174 31 C 11.886892 12.718297 12.747973 11.977428 11.126827 32 H 5.087979 5.352082 5.602121 5.501208 5.183109 33 H 4.368206 5.523071 6.420486 6.306968 5.294210 34 H 1.082586 2.133771 3.405950 3.892258 3.399618 35 H 3.404721 2.141188 1.089592 2.180578 3.381921 36 H 3.964008 4.877499 4.875933 3.929710 2.712879 37 H 7.376033 8.584351 9.265002 8.883985 7.746427 38 H 9.091136 10.200639 10.686692 10.165890 9.082497 39 H 11.159424 12.163760 12.483963 11.871115 10.874549 40 H 9.996755 10.713464 10.550253 9.664749 8.896508 41 H 7.590108 8.391137 8.320647 7.446561 6.559384 42 H 4.076691 5.031692 5.114838 4.194431 2.943060 43 H 4.483437 5.720158 6.182950 5.515587 4.197906 21 22 23 24 25 21 C 0.000000 22 C 1.382131 0.000000 23 C 3.805459 2.438473 0.000000 24 C 3.540129 2.236091 1.408943 0.000000 25 C 4.822246 3.621682 2.562593 1.475558 0.000000 26 C 6.043488 4.749353 3.027459 2.514775 1.405285 27 C 7.245475 6.010253 4.415571 3.787263 2.428143 28 C 7.443276 6.358472 5.234126 4.279367 2.803994 29 C 6.495972 5.572508 4.986496 3.768742 2.428372 30 C 5.126655 4.185464 3.809815 2.487791 1.406077 31 C 8.826333 7.775563 6.641377 5.712146 4.236794 32 H 6.657061 7.854031 9.890981 10.057627 11.405071 33 H 4.674201 5.282809 6.611231 7.221918 8.668251 34 H 3.901185 4.644149 6.317867 6.649878 8.024031 35 H 6.058716 7.146435 9.270575 9.005207 10.051342 36 H 1.084084 2.088209 4.471172 3.878071 4.939902 37 H 4.852230 3.501254 1.080829 2.240882 2.946123 38 H 6.226082 4.863645 2.719447 2.752452 2.170112 39 H 8.179089 6.897346 5.066500 4.661834 3.410629 40 H 6.976373 6.213282 5.931781 4.635967 3.411513 41 H 4.500003 3.799571 4.087439 2.679748 2.153210 42 H 2.703725 3.885041 6.094096 5.902237 7.098411 43 H 2.758016 3.451116 5.176615 5.349649 6.665209 26 27 28 29 30 26 C 0.000000 27 C 1.388871 0.000000 28 C 2.416962 1.405007 0.000000 29 C 2.797778 2.434242 1.405901 0.000000 30 C 2.423003 2.797091 2.416457 1.387790 0.000000 31 C 3.726392 2.457317 1.432800 2.458835 3.726309 32 H 12.537664 13.791824 14.021217 13.024095 11.692948 33 H 9.515926 10.869421 11.435710 10.748070 9.378790 34 H 9.032460 10.317365 10.699993 9.870523 8.521906 35 H 11.301996 12.336964 12.257543 11.118958 9.965614 36 H 6.271332 7.347282 7.339233 6.243450 4.940296 37 H 2.888755 4.225157 5.278872 5.317574 4.327454 38 H 1.083851 2.130930 3.390939 3.881496 3.413502 39 H 2.149204 1.083945 2.161475 3.416328 3.881028 40 H 3.881898 3.416077 2.161986 1.084129 2.149126 41 H 3.402148 3.880254 3.400747 2.146177 1.083202 42 H 8.304783 9.457497 9.570492 8.549036 7.259569 43 H 7.677084 8.929191 9.290401 8.479138 7.152211 31 32 33 34 35 31 C 0.000000 32 H 15.383952 0.000000 33 H 12.856112 4.172076 0.000000 34 H 12.089751 5.300642 3.922248 0.000000 35 H 13.471094 6.238970 7.399503 4.269508 0.000000 36 H 8.659979 6.851464 5.457146 4.524093 5.862691 37 H 6.613408 10.726374 7.218795 7.073895 10.205013 38 H 4.586318 12.531811 9.242132 8.944905 11.574652 39 H 2.679932 14.670332 11.580954 11.127960 13.302496 40 H 2.681379 13.371133 11.379810 10.385967 11.241164 41 H 4.602150 10.956253 8.960931 7.973677 9.106783 42 H 10.896365 4.603768 3.842391 4.549528 6.150357 43 H 10.667375 5.145408 2.774255 4.544728 7.264002 36 37 38 39 40 36 H 0.000000 37 H 5.549197 0.000000 38 H 6.626020 2.215048 0.000000 39 H 8.347299 4.664415 2.451781 0.000000 40 H 6.566556 6.342638 4.965583 4.311527 0.000000 41 H 4.134180 4.814763 4.308487 4.964197 2.477376 42 H 2.688893 7.067255 8.477832 10.388760 8.886856 43 H 3.310043 6.006377 7.640989 9.749649 9.011310 41 42 43 41 H 0.000000 42 H 6.525008 0.000000 43 H 6.646064 1.781527 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): 0.3099629 0.0578091 0.0546214 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7235083536 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41437.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2006. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 944 575. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2329. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1966 1850. Error on total polarization charges = 0.01040 SCF Done: E(RB3LYP) = -1754.75204974 A.U. after 1 cycles NFock= 1 Conv=0.66D-09 -V/T= 2.0077 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 519 NBasis= 519 NAE= 108 NBE= 108 NFC= 0 NFV= 0 NROrb= 519 NOA= 108 NOB= 108 NVA= 411 NVB= 411 **** Warning!!: The smallest alpha delta epsilon is 0.30888820D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 44 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.44D-14 1.00D-09 XBig12= 2.22D+03 2.26D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.44D-14 1.00D-09 XBig12= 4.29D+02 4.93D+00. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 4.58D+00 2.13D-01. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 2.39D-02 1.63D-02. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 6.04D-05 9.65D-04. 124 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 8.59D-08 2.45D-05. 45 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 9.11D-11 6.38D-07. 3 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 9.06D-14 2.04D-08. InvSVY: IOpt=1 It= 1 EMax= 1.28D-13 Solved reduced A of dimension 817 with 132 vectors. Isotropic polarizability for W= 0.000000 646.40 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 -- -88.95723 -24.70491 -24.70066 -19.19147 -14.43061 Alpha occ. eigenvalues -- -14.37322 -14.36513 -14.34928 -14.33312 -10.30108 Alpha occ. eigenvalues -- -10.28942 -10.27222 -10.27085 -10.26758 -10.26382 Alpha occ. eigenvalues -- -10.25887 -10.25529 -10.25285 -10.24740 -10.24519 Alpha occ. eigenvalues -- -10.23939 -10.23448 -10.22469 -10.22371 -10.22293 Alpha occ. eigenvalues -- -10.21969 -10.21513 -10.20285 -10.19489 -10.16827 Alpha occ. eigenvalues -- -8.01715 -5.98069 -5.97705 -5.97513 -1.21432 Alpha occ. eigenvalues -- -1.20333 -1.08449 -1.06927 -1.00123 -0.92020 Alpha occ. eigenvalues -- -0.91217 -0.88788 -0.86783 -0.85114 -0.84027 Alpha occ. eigenvalues -- -0.83719 -0.80764 -0.77560 -0.77447 -0.74790 Alpha occ. eigenvalues -- -0.73771 -0.72146 -0.67321 -0.66326 -0.63608 Alpha occ. eigenvalues -- -0.63359 -0.61747 -0.60803 -0.60483 -0.59561 Alpha occ. eigenvalues -- -0.58125 -0.56959 -0.55009 -0.54726 -0.53229 Alpha occ. eigenvalues -- -0.52332 -0.51510 -0.50477 -0.49594 -0.49303 Alpha occ. eigenvalues -- -0.48034 -0.47153 -0.46288 -0.46111 -0.45518 Alpha occ. eigenvalues -- -0.45300 -0.44605 -0.44259 -0.43619 -0.43374 Alpha occ. eigenvalues -- -0.42807 -0.42422 -0.41955 -0.41528 -0.41127 Alpha occ. eigenvalues -- -0.40869 -0.39099 -0.38563 -0.37608 -0.37421 Alpha occ. eigenvalues -- -0.37368 -0.36565 -0.35951 -0.34643 -0.34335 Alpha occ. eigenvalues -- -0.33684 -0.32553 -0.32370 -0.31587 -0.31072 Alpha occ. eigenvalues -- -0.29583 -0.28681 -0.27958 -0.27276 -0.26012 Alpha occ. eigenvalues -- -0.25477 -0.23403 -0.18823 Alpha virt. eigenvalues -- -0.15734 -0.07750 -0.02877 -0.01962 -0.00392 Alpha virt. eigenvalues -- -0.00067 0.00216 0.01122 0.02337 0.02950 Alpha virt. eigenvalues -- 0.04519 0.05778 0.07809 0.09344 0.09564 Alpha virt. eigenvalues -- 0.10153 0.11240 0.12099 0.12970 0.13191 Alpha virt. eigenvalues -- 0.14126 0.14536 0.14767 0.15734 0.16114 Alpha virt. eigenvalues -- 0.16709 0.16742 0.16860 0.17776 0.18174 Alpha virt. eigenvalues -- 0.19260 0.19685 0.19923 0.20895 0.21432 Alpha virt. eigenvalues -- 0.22464 0.23143 0.24036 0.24706 0.25650 Alpha virt. eigenvalues -- 0.26510 0.28020 0.28718 0.29353 0.29864 Alpha virt. eigenvalues -- 0.31448 0.31821 0.33494 0.33770 0.34386 Alpha virt. eigenvalues -- 0.35471 0.36405 0.37709 0.38948 0.39206 Alpha virt. eigenvalues -- 0.40255 0.41758 0.43373 0.44088 0.46056 Alpha virt. eigenvalues -- 0.46661 0.47446 0.48066 0.48434 0.49019 Alpha virt. eigenvalues -- 0.49429 0.50411 0.51061 0.52316 0.52613 Alpha virt. eigenvalues -- 0.52962 0.53184 0.53595 0.53844 0.54384 Alpha virt. eigenvalues -- 0.54884 0.55115 0.55958 0.56641 0.56770 Alpha virt. eigenvalues -- 0.57322 0.57752 0.58294 0.58531 0.58968 Alpha virt. eigenvalues -- 0.59223 0.60152 0.60427 0.60966 0.61119 Alpha virt. eigenvalues -- 0.62736 0.62856 0.63640 0.64184 0.64564 Alpha virt. eigenvalues -- 0.64915 0.65102 0.65423 0.65802 0.66549 Alpha virt. eigenvalues -- 0.68598 0.69012 0.69180 0.70110 0.70859 Alpha virt. eigenvalues -- 0.71062 0.71677 0.72675 0.73655 0.74712 Alpha virt. eigenvalues -- 0.74808 0.75915 0.76188 0.76442 0.77130 Alpha virt. eigenvalues -- 0.77815 0.78041 0.78362 0.78875 0.79215 Alpha virt. eigenvalues -- 0.80634 0.81010 0.81801 0.81995 0.82212 Alpha virt. eigenvalues -- 0.82555 0.83324 0.84496 0.84718 0.85258 Alpha virt. eigenvalues -- 0.85617 0.86457 0.86556 0.87362 0.87660 Alpha virt. eigenvalues -- 0.88592 0.88911 0.89233 0.90241 0.91204 Alpha virt. eigenvalues -- 0.91534 0.92673 0.93287 0.93719 0.95051 Alpha virt. eigenvalues -- 0.96034 0.96719 0.97665 0.98223 0.99608 Alpha virt. eigenvalues -- 1.00292 1.01493 1.02856 1.04357 1.05118 Alpha virt. eigenvalues -- 1.06738 1.08328 1.10106 1.10465 1.11628 Alpha virt. eigenvalues -- 1.12164 1.13918 1.15012 1.15303 1.17320 Alpha virt. eigenvalues -- 1.18299 1.19276 1.21241 1.21454 1.21827 Alpha virt. eigenvalues -- 1.22649 1.23796 1.24453 1.24524 1.26533 Alpha virt. eigenvalues -- 1.26912 1.28716 1.29495 1.30047 1.30706 Alpha virt. eigenvalues -- 1.31052 1.31883 1.34111 1.34613 1.34898 Alpha virt. eigenvalues -- 1.35955 1.36409 1.36882 1.37218 1.37417 Alpha virt. eigenvalues -- 1.39018 1.39376 1.40157 1.41205 1.41733 Alpha virt. eigenvalues -- 1.43005 1.43386 1.44734 1.45476 1.46358 Alpha virt. eigenvalues -- 1.46578 1.47741 1.48421 1.48883 1.49989 Alpha virt. eigenvalues -- 1.50345 1.51753 1.52062 1.53668 1.53963 Alpha virt. eigenvalues -- 1.56337 1.57648 1.60725 1.62039 1.63500 Alpha virt. eigenvalues -- 1.65042 1.65746 1.67618 1.69415 1.70873 Alpha virt. eigenvalues -- 1.71999 1.73590 1.74221 1.75691 1.76017 Alpha virt. eigenvalues -- 1.76744 1.77499 1.78430 1.79056 1.79822 Alpha virt. eigenvalues -- 1.80570 1.81018 1.82107 1.82569 1.83604 Alpha virt. eigenvalues -- 1.84326 1.85607 1.86613 1.87104 1.87714 Alpha virt. eigenvalues -- 1.88225 1.90346 1.90515 1.91142 1.91390 Alpha virt. eigenvalues -- 1.91845 1.92719 1.93374 1.94102 1.94699 Alpha virt. eigenvalues -- 1.95494 1.95655 1.96090 1.96965 1.98331 Alpha virt. eigenvalues -- 1.99139 2.00370 2.01543 2.01546 2.02349 Alpha virt. eigenvalues -- 2.03690 2.04366 2.05409 2.05440 2.05854 Alpha virt. eigenvalues -- 2.07428 2.08304 2.08763 2.09651 2.10359 Alpha virt. eigenvalues -- 2.11063 2.12065 2.13315 2.14641 2.15801 Alpha virt. eigenvalues -- 2.17890 2.18951 2.20687 2.21538 2.23264 Alpha virt. eigenvalues -- 2.23519 2.24951 2.25620 2.26756 2.26928 Alpha virt. eigenvalues -- 2.27459 2.28582 2.29298 2.29886 2.30160 Alpha virt. eigenvalues -- 2.30824 2.31551 2.33321 2.34238 2.35701 Alpha virt. eigenvalues -- 2.36518 2.37603 2.38510 2.39047 2.39405 Alpha virt. eigenvalues -- 2.40996 2.42218 2.42444 2.43310 2.44057 Alpha virt. eigenvalues -- 2.46150 2.46443 2.46938 2.48090 2.48357 Alpha virt. eigenvalues -- 2.48481 2.49826 2.51006 2.51340 2.52112 Alpha virt. eigenvalues -- 2.53681 2.54679 2.56326 2.57976 2.58540 Alpha virt. eigenvalues -- 2.58634 2.59298 2.60507 2.61415 2.62092 Alpha virt. eigenvalues -- 2.62615 2.63186 2.63353 2.64827 2.65303 Alpha virt. eigenvalues -- 2.66248 2.67075 2.68645 2.68856 2.69917 Alpha virt. eigenvalues -- 2.70930 2.73328 2.74759 2.75891 2.76591 Alpha virt. eigenvalues -- 2.79200 2.80192 2.80900 2.82028 2.82268 Alpha virt. eigenvalues -- 2.83659 2.85885 2.87462 2.89323 2.92410 Alpha virt. eigenvalues -- 2.93847 2.95025 2.96376 2.97022 3.02562 Alpha virt. eigenvalues -- 3.04072 3.05061 3.05515 3.07411 3.10917 Alpha virt. eigenvalues -- 3.13070 3.15153 3.16695 3.18022 3.19848 Alpha virt. eigenvalues -- 3.24168 3.24809 3.29044 3.31398 3.34630 Alpha virt. eigenvalues -- 3.37489 3.39899 3.40544 3.42600 3.43138 Alpha virt. eigenvalues -- 3.46777 3.49486 3.50244 3.55245 3.66083 Alpha virt. eigenvalues -- 3.76886 3.81652 3.92270 4.01230 4.01990 Alpha virt. eigenvalues -- 4.03434 4.05891 4.09622 4.10521 4.12754 Alpha virt. eigenvalues -- 4.13215 4.15148 4.16496 4.19851 4.20341 Alpha virt. eigenvalues -- 4.26533 4.29553 4.31879 4.35996 4.39651 Alpha virt. eigenvalues -- 4.40621 4.41046 4.44798 4.51237 4.60418 Alpha virt. eigenvalues -- 4.62252 4.68462 4.75720 4.88278 5.14454 Alpha virt. eigenvalues -- 5.41919 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.238733 -0.000000 -0.000003 0.025164 -0.000252 0.000000 2 F -0.000000 9.115150 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.157421 0.000010 0.000001 0.000000 4 O 0.025164 0.000000 0.000010 8.202550 0.284518 -0.000043 5 H -0.000252 0.000000 0.000001 0.284518 0.390315 0.000003 6 N 0.000000 0.000000 0.000000 -0.000043 0.000003 6.760877 7 N 0.000000 0.000000 -0.000081 0.000077 0.000002 -0.066354 8 N -0.000027 -0.000000 -0.000295 -0.002582 -0.000137 -0.074117 9 N -0.076472 -0.000000 -0.000007 0.000193 0.000002 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000004 0.000008 0.000000 0.448395 12 C -0.000002 -0.000000 -0.000008 0.004293 -0.000314 0.502605 13 C -0.000123 0.000000 -0.004064 -0.062108 0.007979 0.005691 14 C -0.002772 -0.000018 -0.002175 0.192790 -0.024616 -0.000029 15 C 0.000819 0.004279 -0.059868 -0.034270 -0.005230 -0.000077 16 C -0.000061 -0.042251 0.001920 -0.003056 0.004131 -0.000168 17 C -0.000009 0.274275 0.000183 0.000835 -0.000057 -0.000007 18 C 0.000001 -0.043590 0.001658 -0.000003 -0.000027 0.000000 19 C -0.000002 0.004031 -0.037916 -0.000079 0.000008 0.000000 20 C -0.000055 -0.000002 0.235092 0.002378 0.000357 0.000008 21 C -0.068573 0.000000 -0.003450 -0.051304 -0.003200 -0.000000 22 C 0.259303 0.000000 0.000836 -0.008944 0.001093 0.000000 23 C 0.307949 0.000000 0.000000 0.000559 -0.000141 0.000000 24 C -0.061052 0.000000 -0.000000 0.000022 -0.000004 0.000000 25 C 0.002918 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000146 -0.000000 0.000000 0.000000 0.000000 0.000000 27 C -0.000002 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000013 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000127 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.042211 33 H 0.000042 -0.000000 0.000000 0.004679 -0.000169 -0.031659 34 H -0.000074 -0.001111 -0.000017 0.007933 0.001309 -0.000001 35 H -0.000000 0.000044 -0.000013 -0.000000 -0.000000 0.000000 36 H 0.004754 -0.000000 0.020522 0.002856 -0.000029 -0.000000 37 H -0.028101 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000023 0.000000 0.000000 0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 41 H 0.000098 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000023 -0.000000 0.014587 0.002976 -0.000208 -0.000185 43 H 0.001149 -0.000000 0.000152 -0.001441 -0.000271 0.000114 7 8 9 10 11 12 1 S 0.000000 -0.000027 -0.076472 -0.000000 -0.000000 -0.000002 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 3 F -0.000081 -0.000295 -0.000007 0.000000 0.000004 -0.000008 4 O 0.000077 -0.002582 0.000193 0.000000 0.000008 0.004293 5 H 0.000002 -0.000137 0.000002 0.000000 0.000000 -0.000314 6 N -0.066354 -0.074117 -0.000000 0.000000 0.448395 0.502605 7 N 6.798821 0.281600 -0.000000 0.000000 0.464712 -0.099447 8 N 0.281600 6.682037 0.000000 0.000000 -0.108387 0.383800 9 N -0.000000 0.000000 6.945517 -0.000000 0.000000 -0.000000 10 N 0.000000 0.000000 -0.000000 6.730608 0.000000 0.000000 11 C 0.464712 -0.108387 0.000000 0.000000 4.684984 -0.113467 12 C -0.099447 0.383800 -0.000000 0.000000 -0.113467 4.675513 13 C -0.048129 0.247317 -0.000028 0.000000 0.008202 -0.041356 14 C -0.001245 -0.042603 0.002723 -0.000000 -0.000047 -0.001286 15 C 0.001037 -0.004173 -0.000071 -0.000000 0.000318 0.000227 16 C -0.000544 0.003609 -0.000000 0.000000 0.000135 0.001553 17 C 0.000014 -0.000107 -0.000000 0.000000 0.000055 0.000019 18 C -0.000031 0.000027 0.000000 0.000000 -0.000003 0.000001 19 C -0.000035 -0.000183 -0.000001 0.000000 -0.000007 -0.000009 20 C 0.003299 -0.001962 -0.000018 0.000000 0.000072 -0.000035 21 C -0.000084 0.004341 -0.042125 0.000000 0.000001 0.000259 22 C -0.000001 0.000013 0.364572 0.000000 -0.000000 -0.000003 23 C -0.000000 -0.000000 -0.107584 -0.000000 -0.000000 -0.000000 24 C -0.000000 -0.000000 0.447125 -0.000000 -0.000000 -0.000000 25 C -0.000000 0.000000 -0.060110 0.000013 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.005350 -0.000098 -0.000000 -0.000000 27 C -0.000000 -0.000000 -0.000118 -0.000110 -0.000000 0.000000 28 C 0.000000 -0.000000 -0.000004 -0.101723 0.000000 0.000000 29 C -0.000000 0.000000 0.000627 -0.000081 0.000000 -0.000000 30 C -0.000000 0.000000 -0.011900 -0.000097 0.000000 -0.000000 31 C 0.000000 0.000000 -0.000000 0.896592 0.000000 0.000000 32 H -0.048575 0.005492 -0.000000 0.000000 0.398346 0.005867 33 H 0.003690 -0.041990 -0.000000 0.000000 0.005075 0.386526 34 H -0.000031 0.000112 0.000000 0.000000 -0.000002 0.000516 35 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000006 0.000026 0.000204 -0.000000 -0.000000 -0.000005 37 H 0.000000 0.000000 0.004236 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 -0.000003 -0.000001 0.000000 0.000000 39 H 0.000000 -0.000000 0.000001 0.000557 0.000000 -0.000000 40 H 0.000000 -0.000000 -0.000003 0.000546 -0.000000 0.000000 41 H -0.000000 0.000000 0.016529 -0.000000 0.000000 -0.000000 42 H 0.004542 -0.027476 0.000004 0.000000 -0.000022 0.004147 43 H 0.002609 -0.035493 -0.000031 0.000000 -0.000221 -0.001109 13 14 15 16 17 18 1 S -0.000123 -0.002772 0.000819 -0.000061 -0.000009 0.000001 2 F 0.000000 -0.000018 0.004279 -0.042251 0.274275 -0.043590 3 F -0.004064 -0.002175 -0.059868 0.001920 0.000183 0.001658 4 O -0.062108 0.192790 -0.034270 -0.003056 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0.479316 4.982837 31 C 0.001149 0.005152 -0.041064 0.219435 -0.041515 0.004768 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 34 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000009 0.000000 -0.000000 0.000000 0.000000 -0.000007 37 H -0.005873 0.002536 0.000100 0.000000 0.000002 -0.000209 38 H -0.035523 0.367783 -0.032394 0.003613 0.000551 0.004847 39 H 0.002960 -0.029460 0.374732 -0.040691 0.004234 0.000615 40 H 0.003150 0.000540 0.004329 -0.041553 0.375395 -0.029834 41 H -0.040620 0.004898 0.000486 0.003814 -0.036031 0.372572 42 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 43 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 31 32 33 34 35 36 1 S -0.000000 -0.000000 0.000042 -0.000074 -0.000000 0.004754 2 F 0.000000 -0.000000 -0.000000 -0.001111 0.000044 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000017 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C 0.000000 0.000000 -0.000005 0.004112 0.003105 0.000258 21 C -0.000000 -0.000000 0.000034 0.000529 0.000002 0.340825 22 C 0.000000 -0.000000 0.000000 -0.000006 -0.000000 -0.027078 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000042 24 C -0.000001 0.000000 0.000000 -0.000000 0.000000 0.000455 25 C 0.001149 0.000000 0.000000 -0.000000 0.000000 -0.000009 26 C 0.005152 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.041064 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.219435 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041515 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004768 -0.000000 -0.000000 0.000000 -0.000000 -0.000007 31 C 4.707004 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.548702 -0.000138 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000138 0.512364 0.000048 0.000000 -0.000001 34 H -0.000000 0.000000 0.000048 0.587301 -0.000164 -0.000026 35 H 0.000000 0.000000 0.000000 -0.000164 0.608970 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000026 0.000000 0.513671 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000219 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.006357 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.006495 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000199 -0.000000 -0.000000 0.000000 -0.000000 0.000083 42 H 0.000000 -0.000019 -0.000094 -0.000000 -0.000000 0.000593 43 H -0.000000 0.000006 0.001302 -0.000008 -0.000000 0.000073 37 38 39 40 41 42 1 S -0.028101 0.000023 -0.000000 -0.000000 0.000098 -0.000023 2 F 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 0.000000 0.014587 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002976 5 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000208 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000185 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004542 8 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.027476 9 N 0.004236 -0.000003 0.000001 -0.000003 0.016529 0.000004 10 N 0.000000 -0.000001 0.000557 0.000546 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000022 12 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.004147 13 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.363341 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.027471 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.007205 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000030 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000011 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000011 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000107 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001583 21 C -0.000090 0.000000 0.000000 -0.000000 -0.000040 -0.000813 22 C 0.002309 -0.000002 -0.000000 0.000000 -0.000301 0.000085 23 C 0.356159 0.004844 0.000006 0.000001 0.000547 0.000000 24 C -0.005967 -0.012052 -0.000182 -0.000175 -0.012766 -0.000000 25 C -0.005873 -0.035523 0.002960 0.003150 -0.040620 -0.000000 26 C 0.002536 0.367783 -0.029460 0.000540 0.004898 0.000000 27 C 0.000100 -0.032394 0.374732 0.004329 0.000486 -0.000000 28 C 0.000000 0.003613 -0.040691 -0.041553 0.003814 0.000000 29 C 0.000002 0.000551 0.004234 0.375395 -0.036031 0.000000 30 C -0.000209 0.004847 0.000615 -0.029834 0.372572 0.000000 31 C 0.000000 -0.000219 -0.006357 -0.006495 -0.000199 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000019 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000094 34 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000083 0.000593 37 H 0.471643 0.002284 -0.000002 0.000000 -0.000009 0.000000 38 H 0.002284 0.572282 -0.004968 0.000015 -0.000137 0.000000 39 H -0.000002 -0.004968 0.558721 -0.000139 0.000015 0.000000 40 H 0.000000 0.000015 -0.000139 0.560386 -0.004931 0.000000 41 H -0.000009 -0.000137 0.000015 -0.004931 0.560447 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.527501 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.020338 43 1 S 0.001149 2 F -0.000000 3 F 0.000152 4 O -0.001441 5 H -0.000271 6 N 0.000114 7 N 0.002609 8 N -0.035493 9 N -0.000031 10 N 0.000000 11 C -0.000221 12 C -0.001109 13 C 0.378420 14 C -0.037325 15 C 0.005475 16 C -0.000003 17 C -0.000000 18 C -0.000000 19 C 0.000000 20 C 0.000032 21 C -0.002651 22 C 0.001284 23 C -0.000004 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C 0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C -0.000000 32 H 0.000006 33 H 0.001302 34 H -0.000008 35 H -0.000000 36 H 0.000073 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.020338 43 H 0.541458 Mulliken charges: 1 1 S 0.396365 2 F -0.310807 3 F -0.324490 4 O -0.568010 5 H 0.344935 6 N -0.502842 7 N -0.295839 8 N -0.268841 9 N -0.488609 10 N -0.526207 11 C 0.211847 12 C 0.291714 13 C -0.026102 14 C 0.183944 15 C 0.029894 16 C -0.207059 17 C 0.343463 18 C -0.193280 19 C -0.210970 20 C 0.275562 21 C -0.055656 22 C 0.087970 23 C -0.292919 24 C 0.290989 25 C 0.097491 26 C -0.128282 27 C -0.089309 28 C 0.099065 29 C -0.083490 30 C -0.111310 31 C 0.261752 32 H 0.132663 33 H 0.158883 34 H 0.118369 35 H 0.104023 36 H 0.179601 37 H 0.200981 38 H 0.129058 39 H 0.139959 40 H 0.138767 41 H 0.135546 42 H 0.164360 43 H 0.166821 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.396365 2 F -0.310807 3 F -0.324490 4 O -0.223074 6 N -0.502842 7 N -0.295839 8 N -0.268841 9 N -0.488609 10 N -0.526207 11 C 0.344510 12 C 0.450597 13 C 0.305079 14 C 0.183944 15 C 0.029894 16 C -0.088690 17 C 0.343463 18 C -0.089257 19 C -0.210970 20 C 0.275562 21 C 0.123945 22 C 0.087970 23 C -0.091938 24 C 0.290989 25 C 0.097491 26 C 0.000776 27 C 0.050650 28 C 0.099065 29 C 0.055277 30 C 0.024236 31 C 0.261752 APT charges: 1 1 S 0.504752 2 F -0.822399 3 F -0.356153 4 O -0.551761 5 H 0.247350 6 N -0.649295 7 N -0.310812 8 N -0.412371 9 N 0.098783 10 N -0.622835 11 C 0.300396 12 C 0.450121 13 C 0.620743 14 C 0.008438 15 C 0.419827 16 C -0.264959 17 C 0.775122 18 C 0.719281 19 C -1.008698 20 C 0.076884 21 C 0.699329 22 C -0.147856 23 C -0.679233 24 C -0.166775 25 C 0.179243 26 C -0.164746 27 C 0.070956 28 C -0.098056 29 C 0.000667 30 C -0.209334 31 C 0.517575 32 H 0.067421 33 H 0.117843 34 H 0.109205 35 H -0.100884 36 H 0.078063 37 H 0.174574 38 H 0.085252 39 H 0.048541 40 H 0.053556 41 H 0.102943 42 H 0.058197 43 H -0.018895 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.504752 2 F -0.822399 3 F -0.356153 4 O -0.304411 6 N -0.649295 7 N -0.310812 8 N -0.412371 9 N 0.098783 10 N -0.622835 11 C 0.367817 12 C 0.567964 13 C 0.660045 14 C 0.008438 15 C 0.419827 16 C -0.155754 17 C 0.775122 18 C 0.618397 19 C -1.008698 20 C 0.076884 21 C 0.777392 22 C -0.147856 23 C -0.504660 24 C -0.166775 25 C 0.179243 26 C -0.079494 27 C 0.119497 28 C -0.098056 29 C 0.054223 30 C -0.106391 31 C 0.517575 Electronic spatial extent (au): = 102072.6982 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3975 Y= -10.6556 Z= 8.4473 Tot= 13.6035 Quadrupole moment (field-independent basis, Debye-Ang): XX= -183.6836 YY= -338.1420 ZZ= -157.7961 XY= -9.8649 XZ= 41.7886 YZ= -27.0494 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 42.8570 YY= -111.6014 ZZ= 68.7445 XY= -9.8649 XZ= 41.7886 YZ= -27.0494 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1161.1623 YYY= -5949.2993 ZZZ= -4943.7913 XYY= -560.6085 XXY= -1404.8240 XXZ= -1143.4338 XZZ= 106.1546 YZZ= -2171.2444 YYZ= -2019.7633 XYZ= 211.5408 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7916.3222 YYYY= -84586.1450 ZZZZ= -109053.5211 XXXY= -8383.6845 XXXZ= -5443.1461 YYYX= -10660.8967 YYYZ= -38244.6685 ZZZX= -598.4561 ZZZY= -50470.3236 XXYY= -12486.0181 XXZZ= -12326.8730 YYZZ= -34961.3036 XXYZ= -8965.8605 YYXZ= -922.6632 ZZXY= 242.3458 N-N= 2.787723508354D+03 E-N=-9.681062291668D+03 KE= 1.741313015234D+03 Exact polarizability: 226.562 -66.429 535.251 20.271-301.9271177.380 Approx polarizability: 326.725-251.5401420.831 281.394********2498.417 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.6826 -2.2117 -0.0019 -0.0017 -0.0016 5.0411 Low frequencies --- 12.3570 16.6859 28.8002 Diagonal vibrational polarizability: 366.0841086 223.2692340 377.8254335 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 11.3641 16.4950 28.7585 Red. masses -- 4.7927 6.3877 7.8604 Frc consts -- 0.0004 0.0010 0.0038 IR Inten -- 0.8196 0.5769 3.3188 Atom AN X Y Z X Y Z X Y Z 1 16 -0.07 0.01 -0.01 -0.05 0.00 -0.01 -0.14 -0.08 0.01 2 9 0.07 0.01 -0.11 0.12 -0.07 -0.16 -0.01 -0.04 0.05 3 9 -0.04 0.01 0.00 -0.12 0.02 0.01 0.07 -0.09 0.02 4 8 -0.06 0.01 -0.00 -0.04 0.01 0.00 0.04 -0.09 0.00 5 1 -0.06 0.02 -0.02 -0.04 -0.00 -0.02 0.04 -0.08 -0.03 6 7 0.03 -0.03 0.07 0.07 0.04 0.08 -0.04 0.25 -0.16 7 7 0.02 -0.02 0.05 0.02 0.04 0.07 0.11 0.16 0.10 8 7 -0.01 -0.01 0.05 -0.01 0.04 0.06 0.02 0.06 -0.02 9 7 -0.05 0.01 -0.00 -0.08 -0.00 -0.00 -0.02 -0.06 -0.01 10 7 0.10 -0.03 0.05 0.20 -0.00 0.07 0.14 0.14 -0.02 11 6 0.05 -0.03 0.06 0.07 0.04 0.08 0.07 0.28 0.01 12 6 -0.00 -0.02 0.06 0.03 0.04 0.07 -0.06 0.11 -0.18 13 6 -0.04 -0.00 0.03 -0.06 0.03 0.05 0.04 -0.08 0.02 14 6 -0.05 0.01 -0.00 -0.07 0.01 0.00 0.04 -0.09 0.01 15 6 -0.02 0.01 -0.03 -0.04 -0.01 -0.04 0.04 -0.07 0.03 16 6 0.01 0.01 -0.06 0.02 -0.03 -0.08 0.02 -0.06 0.03 17 6 0.04 0.01 -0.08 0.05 -0.05 -0.12 0.01 -0.05 0.05 18 6 0.05 0.01 -0.08 0.03 -0.05 -0.12 0.02 -0.05 0.06 19 6 0.02 0.01 -0.06 -0.04 -0.03 -0.08 0.04 -0.06 0.05 20 6 -0.01 0.01 -0.03 -0.07 -0.01 -0.04 0.05 -0.07 0.03 21 6 -0.07 0.01 -0.01 -0.10 0.01 -0.01 0.03 -0.09 0.01 22 6 -0.07 0.01 -0.01 -0.08 0.00 -0.01 -0.03 -0.08 0.00 23 6 -0.04 0.01 -0.00 -0.04 -0.00 -0.00 -0.16 -0.05 -0.00 24 6 -0.03 0.01 0.00 -0.05 -0.01 0.00 -0.08 -0.04 -0.01 25 6 -0.00 0.00 0.01 -0.02 -0.01 0.01 -0.06 -0.01 -0.01 26 6 0.23 0.01 0.06 -0.18 -0.02 -0.03 -0.01 0.02 0.02 27 6 0.25 0.00 0.07 -0.12 -0.02 -0.01 0.03 0.06 0.02 28 6 0.05 -0.02 0.03 0.08 -0.01 0.04 0.03 0.06 -0.02 29 6 -0.18 -0.02 -0.02 0.23 0.01 0.08 -0.03 0.03 -0.05 30 6 -0.20 -0.02 -0.03 0.18 0.01 0.06 -0.07 -0.00 -0.05 31 6 0.08 -0.02 0.04 0.14 -0.00 0.05 0.08 0.11 -0.02 32 1 0.08 -0.03 0.06 0.10 0.04 0.09 0.12 0.39 0.08 33 1 -0.03 -0.01 0.06 0.01 0.04 0.07 -0.14 0.05 -0.30 34 1 0.01 0.01 -0.05 0.05 -0.03 -0.08 0.01 -0.06 0.03 35 1 0.08 0.01 -0.11 0.05 -0.06 -0.16 0.01 -0.04 0.07 36 1 -0.08 0.01 -0.01 -0.13 0.01 -0.01 0.07 -0.09 0.02 37 1 -0.05 0.01 -0.00 -0.00 -0.01 -0.00 -0.23 -0.04 -0.00 38 1 0.40 0.03 0.09 -0.35 -0.04 -0.07 0.00 0.02 0.05 39 1 0.43 0.01 0.10 -0.25 -0.03 -0.05 0.08 0.08 0.05 40 1 -0.33 -0.04 -0.04 0.39 0.02 0.12 -0.04 0.04 -0.08 41 1 -0.37 -0.02 -0.06 0.30 0.02 0.09 -0.11 -0.03 -0.08 42 1 -0.04 -0.00 0.03 -0.08 0.04 0.05 0.05 -0.09 0.11 43 1 -0.06 -0.00 0.05 -0.07 0.05 0.07 0.04 -0.15 -0.04 4 5 6 A A A Frequencies -- 32.4160 43.3398 44.3665 Red. masses -- 8.6056 6.8707 9.4758 Frc consts -- 0.0053 0.0076 0.0110 IR Inten -- 0.9609 1.6195 2.9415 Atom AN X Y Z X Y Z X Y Z 1 16 -0.12 0.01 -0.08 0.08 0.03 0.02 0.12 -0.12 0.03 2 9 -0.19 -0.01 0.18 -0.21 0.02 0.09 -0.03 0.18 -0.08 3 9 0.03 0.02 -0.06 0.09 -0.04 -0.15 -0.11 -0.03 0.16 4 8 0.08 0.02 -0.03 -0.10 -0.01 -0.00 -0.09 -0.05 -0.09 5 1 0.09 0.00 -0.07 -0.10 0.00 0.03 -0.09 -0.04 -0.03 6 7 0.30 -0.07 0.14 0.03 0.03 0.02 0.17 0.01 0.07 7 7 0.01 -0.04 -0.04 0.26 0.02 0.13 0.00 -0.01 0.05 8 7 0.10 0.01 0.03 -0.01 -0.02 0.04 -0.01 -0.02 0.03 9 7 -0.03 0.01 -0.05 -0.05 0.02 -0.01 -0.04 -0.13 -0.03 10 7 0.17 -0.02 0.01 -0.06 -0.07 0.02 -0.02 0.26 -0.16 11 6 0.14 -0.09 0.03 0.27 0.05 0.12 0.11 0.01 0.07 12 6 0.27 -0.01 0.13 -0.14 -0.01 -0.03 0.09 -0.01 0.05 13 6 0.05 0.07 -0.01 -0.06 -0.05 0.03 -0.08 -0.04 0.02 14 6 0.05 0.03 -0.03 -0.08 -0.01 -0.02 -0.08 -0.05 -0.03 15 6 0.01 0.01 -0.00 -0.04 -0.01 -0.05 -0.07 0.01 -0.01 16 6 -0.05 0.00 0.05 -0.12 0.00 0.01 -0.04 0.06 -0.07 17 6 -0.13 -0.01 0.11 -0.11 0.00 0.01 -0.05 0.12 -0.02 18 6 -0.15 -0.00 0.12 -0.01 0.00 -0.07 -0.07 0.12 0.09 19 6 -0.10 0.01 0.06 0.07 -0.01 -0.14 -0.10 0.07 0.15 20 6 -0.02 0.01 -0.00 0.04 -0.02 -0.12 -0.09 0.01 0.10 21 6 0.03 0.02 -0.03 -0.10 0.02 -0.03 -0.10 -0.10 -0.02 22 6 -0.03 0.02 -0.05 -0.04 0.03 -0.01 -0.03 -0.13 -0.02 23 6 -0.16 0.01 -0.09 0.12 0.03 0.02 0.16 -0.11 0.04 24 6 -0.09 0.01 -0.07 0.04 0.02 0.01 0.06 -0.12 0.01 25 6 -0.07 -0.00 -0.06 0.03 0.01 0.01 0.05 -0.07 -0.01 26 6 -0.04 -0.01 -0.06 0.02 -0.00 -0.00 0.04 -0.01 0.03 27 6 0.01 -0.01 -0.04 -0.00 -0.02 -0.00 0.02 0.06 0.00 28 6 0.03 -0.01 -0.03 -0.00 -0.02 0.01 0.02 0.07 -0.08 29 6 -0.00 -0.01 -0.03 0.02 -0.01 0.03 0.02 0.02 -0.13 30 6 -0.05 -0.00 -0.05 0.04 0.01 0.03 0.04 -0.06 -0.09 31 6 0.11 -0.01 -0.01 -0.03 -0.04 0.01 -0.01 0.16 -0.12 32 1 0.11 -0.14 -0.00 0.46 0.08 0.18 0.15 0.02 0.08 33 1 0.37 0.02 0.20 -0.35 -0.03 -0.11 0.10 -0.02 0.04 34 1 -0.04 0.00 0.05 -0.21 0.00 0.07 -0.03 0.06 -0.14 35 1 -0.23 -0.01 0.19 0.01 0.02 -0.08 -0.08 0.16 0.13 36 1 0.06 0.02 -0.02 -0.14 0.02 -0.06 -0.17 -0.11 0.00 37 1 -0.22 0.00 -0.11 0.21 0.03 0.04 0.27 -0.11 0.07 38 1 -0.05 -0.01 -0.07 0.01 -0.00 -0.02 0.03 -0.02 0.09 39 1 0.04 -0.01 -0.04 -0.02 -0.03 -0.02 0.01 0.11 0.04 40 1 0.01 -0.01 -0.02 0.02 -0.01 0.04 0.02 0.02 -0.19 41 1 -0.08 0.00 -0.05 0.05 0.02 0.04 0.04 -0.10 -0.13 42 1 0.00 0.08 -0.04 -0.03 -0.06 0.06 -0.09 -0.04 0.05 43 1 0.05 0.12 0.04 -0.11 -0.08 0.05 -0.10 -0.04 0.04 7 8 9 A A A Frequencies -- 58.6501 62.4765 86.3241 Red. masses -- 7.5114 8.1423 8.1760 Frc consts -- 0.0152 0.0187 0.0359 IR Inten -- 0.1298 0.9486 0.4024 Atom AN X Y Z X Y Z X Y Z 1 16 -0.16 0.02 -0.05 0.17 0.02 0.01 -0.05 -0.04 -0.09 2 9 0.07 -0.04 -0.05 0.06 -0.02 0.01 -0.03 -0.08 0.11 3 9 -0.14 0.04 0.08 -0.06 0.06 0.07 -0.01 0.11 -0.05 4 8 0.00 0.01 -0.00 0.07 0.04 0.02 0.09 0.10 0.04 5 1 0.00 0.03 -0.06 0.07 0.03 0.03 0.10 0.06 -0.02 6 7 -0.02 -0.06 -0.03 -0.18 -0.10 -0.02 -0.21 -0.05 0.12 7 7 0.25 -0.03 0.00 0.22 -0.05 -0.01 0.06 0.03 0.05 8 7 0.01 -0.03 -0.04 0.01 -0.02 -0.02 0.02 0.09 0.10 9 7 0.16 0.03 0.02 -0.09 0.01 -0.03 0.01 -0.09 0.04 10 7 -0.20 -0.04 -0.04 0.30 0.02 0.06 -0.04 0.24 -0.18 11 6 0.22 -0.05 0.01 0.10 -0.10 -0.01 -0.08 -0.05 0.06 12 6 -0.15 -0.04 -0.05 -0.22 -0.05 -0.03 -0.14 0.05 0.15 13 6 0.01 0.01 -0.04 0.05 0.05 -0.03 0.02 0.17 0.07 14 6 0.02 0.01 -0.01 0.06 0.04 0.01 0.02 0.11 0.05 15 6 -0.01 0.01 0.00 0.03 0.03 0.02 0.01 0.07 0.03 16 6 0.06 -0.01 -0.04 0.07 0.01 0.00 -0.01 0.03 0.08 17 6 -0.01 -0.02 0.00 0.02 -0.00 0.03 0.01 -0.03 0.03 18 6 -0.14 -0.02 0.09 -0.07 -0.00 0.09 0.07 -0.03 -0.10 19 6 -0.19 0.00 0.13 -0.11 0.02 0.10 0.08 0.01 -0.14 20 6 -0.11 0.01 0.07 -0.04 0.03 0.06 0.03 0.06 -0.05 21 6 0.08 0.01 0.00 0.04 0.03 0.00 -0.01 0.05 0.05 22 6 0.05 0.02 -0.00 0.02 0.02 -0.01 -0.01 -0.03 0.00 23 6 -0.11 0.02 -0.04 0.05 0.00 -0.02 -0.03 -0.12 -0.08 24 6 0.07 0.03 0.00 -0.09 -0.00 -0.04 0.01 -0.14 -0.01 25 6 0.12 0.03 0.02 -0.17 -0.01 -0.06 0.04 -0.14 0.00 26 6 0.12 0.02 0.01 -0.16 -0.01 -0.06 0.05 -0.10 0.03 27 6 0.07 0.01 0.00 -0.10 -0.01 -0.04 0.05 -0.05 0.02 28 6 0.04 0.00 0.00 -0.06 -0.01 -0.03 0.05 -0.04 -0.05 29 6 0.09 0.01 0.02 -0.14 -0.01 -0.05 0.06 -0.08 -0.08 30 6 0.13 0.03 0.03 -0.19 -0.02 -0.06 0.06 -0.13 -0.05 31 6 -0.08 -0.02 -0.02 0.11 0.00 0.01 0.01 0.07 -0.10 32 1 0.38 -0.07 0.04 0.21 -0.14 -0.00 -0.09 -0.12 0.03 33 1 -0.35 -0.04 -0.09 -0.42 -0.03 -0.04 -0.21 0.09 0.19 34 1 0.15 -0.01 -0.10 0.13 0.01 -0.03 -0.04 0.02 0.15 35 1 -0.19 -0.04 0.13 -0.12 -0.02 0.12 0.11 -0.06 -0.15 36 1 0.15 0.01 0.02 -0.02 0.03 0.00 -0.03 0.05 0.11 37 1 -0.22 0.03 -0.06 0.10 -0.00 -0.01 -0.05 -0.14 -0.12 38 1 0.14 0.02 0.00 -0.17 -0.01 -0.06 0.04 -0.11 0.07 39 1 0.05 -0.00 -0.01 -0.07 -0.01 -0.04 0.04 -0.01 0.04 40 1 0.07 0.01 0.03 -0.12 -0.01 -0.04 0.06 -0.07 -0.12 41 1 0.15 0.04 0.04 -0.21 -0.02 -0.07 0.06 -0.17 -0.08 42 1 0.01 0.02 -0.09 0.04 0.06 -0.10 -0.03 0.19 0.01 43 1 0.03 0.04 -0.03 0.07 0.10 -0.00 0.04 0.24 0.12 10 11 12 A A A Frequencies -- 104.9698 128.6768 139.4088 Red. masses -- 6.7315 7.9129 9.5521 Frc consts -- 0.0437 0.0772 0.1094 IR Inten -- 3.4822 1.5040 1.6299 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.03 0.04 -0.01 0.07 -0.06 -0.03 -0.03 -0.03 2 9 -0.04 -0.01 0.02 0.08 -0.04 -0.07 -0.14 0.01 0.07 3 9 -0.12 0.04 0.08 0.11 0.04 -0.18 -0.18 -0.01 0.16 4 8 -0.02 0.02 0.00 -0.20 0.04 0.07 -0.05 -0.02 -0.02 5 1 -0.02 0.01 0.09 -0.22 0.14 0.05 -0.05 -0.00 -0.05 6 7 0.19 -0.02 -0.05 0.06 0.05 -0.02 -0.11 0.03 0.07 7 7 0.01 -0.00 -0.16 -0.07 -0.02 0.10 0.00 0.01 0.16 8 7 -0.12 0.02 -0.16 -0.02 -0.09 0.04 0.09 -0.01 0.15 9 7 0.16 -0.03 0.09 0.22 0.04 0.10 0.30 0.01 0.02 10 7 0.08 0.09 0.04 0.15 0.22 -0.05 0.18 -0.25 0.06 11 6 0.18 -0.03 -0.09 -0.02 0.06 0.06 -0.11 0.04 0.11 12 6 0.01 0.01 -0.09 0.05 -0.05 -0.03 0.01 -0.00 0.10 13 6 -0.06 0.06 -0.14 -0.02 -0.15 0.05 0.00 -0.05 0.11 14 6 -0.03 0.02 0.01 -0.05 0.02 0.02 -0.03 -0.03 -0.02 15 6 -0.10 0.03 0.06 0.01 0.03 -0.02 0.01 -0.02 -0.04 16 6 -0.11 0.03 0.08 0.04 0.01 -0.04 0.00 -0.01 -0.04 17 6 -0.01 0.01 -0.01 -0.02 -0.01 -0.01 -0.02 0.00 -0.02 18 6 0.14 0.00 -0.16 -0.15 -0.01 0.07 0.08 -0.00 -0.09 19 6 0.12 0.01 -0.15 -0.14 0.00 0.04 0.06 -0.00 -0.07 20 6 -0.03 0.03 0.00 -0.01 0.03 -0.04 -0.02 -0.02 -0.00 21 6 0.11 -0.01 0.07 0.06 0.09 0.03 0.05 -0.03 -0.01 22 6 0.13 -0.02 0.08 0.13 0.09 0.05 0.17 -0.03 0.00 23 6 -0.06 -0.04 0.03 0.03 0.00 -0.04 0.01 0.01 -0.02 24 6 0.03 -0.04 0.06 0.13 -0.01 0.04 0.17 0.03 -0.01 25 6 -0.02 -0.04 0.05 0.04 -0.07 0.04 0.08 0.07 -0.06 26 6 -0.05 -0.03 0.06 -0.03 -0.09 0.02 -0.00 0.07 -0.08 27 6 -0.08 -0.02 0.05 -0.11 -0.10 0.00 -0.11 0.08 -0.12 28 6 -0.07 -0.01 0.04 -0.12 -0.10 0.00 -0.12 0.09 -0.15 29 6 -0.08 -0.03 0.02 -0.11 -0.10 0.00 -0.10 0.08 -0.15 30 6 -0.06 -0.04 0.03 -0.04 -0.08 0.03 0.01 0.07 -0.11 31 6 -0.01 0.03 0.04 -0.02 0.00 -0.01 -0.01 -0.01 -0.09 32 1 0.30 -0.06 -0.08 -0.04 0.13 0.09 -0.19 0.06 0.10 33 1 -0.04 0.03 -0.07 0.10 -0.09 -0.08 0.05 -0.02 0.09 34 1 -0.18 0.03 0.16 0.10 0.01 -0.07 -0.03 -0.01 -0.03 35 1 0.27 0.00 -0.30 -0.23 -0.03 0.13 0.15 0.01 -0.15 36 1 0.15 -0.02 0.10 0.14 0.09 0.02 0.08 -0.03 -0.00 37 1 -0.17 -0.04 0.00 -0.05 -0.02 -0.10 -0.12 0.02 -0.03 38 1 -0.04 -0.03 0.07 0.00 -0.08 0.02 0.03 0.07 -0.06 39 1 -0.08 -0.01 0.05 -0.13 -0.10 -0.00 -0.15 0.10 -0.12 40 1 -0.09 -0.03 0.01 -0.14 -0.10 0.00 -0.14 0.08 -0.17 41 1 -0.05 -0.05 0.03 -0.02 -0.08 0.03 0.04 0.05 -0.12 42 1 -0.10 0.08 -0.21 0.10 -0.19 0.14 0.01 -0.05 0.17 43 1 0.03 0.12 -0.16 -0.11 -0.27 0.02 -0.08 -0.08 0.15 13 14 15 A A A Frequencies -- 153.9456 164.8616 174.7518 Red. masses -- 8.5102 8.9263 9.3671 Frc consts -- 0.1188 0.1429 0.1685 IR Inten -- 10.0413 15.1604 2.2135 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.12 -0.09 -0.02 0.09 -0.01 0.01 -0.10 0.09 2 9 -0.03 -0.09 0.17 -0.18 0.13 -0.04 -0.11 -0.06 0.11 3 9 -0.17 0.05 0.24 -0.10 -0.18 0.14 -0.14 0.26 -0.05 4 8 -0.16 0.01 0.11 0.16 -0.07 -0.04 -0.05 0.02 -0.21 5 1 -0.18 0.12 0.10 0.18 -0.15 -0.15 -0.07 0.09 -0.03 6 7 0.09 0.04 -0.09 -0.09 -0.01 0.01 -0.05 0.00 -0.10 7 7 -0.06 -0.05 0.07 0.07 0.02 -0.01 0.06 -0.04 0.04 8 7 -0.03 -0.14 -0.01 0.12 0.04 0.03 0.17 -0.09 0.02 9 7 -0.14 0.08 -0.04 0.04 0.10 -0.01 -0.02 -0.06 -0.01 10 7 -0.07 0.07 -0.13 0.04 0.32 -0.05 -0.07 0.06 0.08 11 6 0.01 0.05 0.02 -0.05 -0.02 -0.02 -0.07 0.01 -0.03 12 6 0.06 -0.09 -0.10 0.03 0.02 0.04 0.10 -0.06 -0.07 13 6 0.01 -0.19 0.02 0.05 0.06 0.00 0.10 -0.12 0.02 14 6 -0.00 0.00 0.04 0.04 -0.05 -0.06 0.05 0.00 -0.08 15 6 0.04 0.02 0.05 0.03 -0.13 -0.12 0.15 0.12 -0.14 16 6 0.06 -0.01 0.07 0.02 -0.07 -0.16 0.19 0.10 -0.15 17 6 0.06 -0.04 0.06 -0.02 0.01 -0.07 0.02 0.03 -0.07 18 6 0.13 -0.04 -0.04 0.05 0.01 -0.03 -0.07 0.02 -0.09 19 6 0.08 0.00 -0.02 0.05 -0.03 0.01 -0.06 0.04 -0.12 20 6 -0.00 0.02 0.08 -0.00 -0.12 -0.02 0.03 0.14 -0.11 21 6 0.02 0.10 0.00 -0.02 -0.01 -0.08 0.03 -0.09 -0.03 22 6 -0.06 0.11 -0.03 0.01 0.07 -0.02 0.02 -0.09 0.00 23 6 0.02 0.05 -0.10 0.01 0.10 -0.01 -0.05 -0.04 0.08 24 6 -0.09 0.04 -0.07 0.04 0.10 -0.00 -0.06 -0.02 0.03 25 6 -0.04 -0.01 -0.06 0.03 0.02 0.03 -0.05 -0.00 0.05 26 6 0.01 -0.04 -0.08 0.02 -0.05 -0.02 -0.03 0.01 0.07 27 6 0.09 -0.06 -0.05 -0.03 -0.16 0.02 0.01 0.01 0.09 28 6 0.10 -0.06 -0.02 -0.06 -0.18 0.11 0.02 0.01 0.11 29 6 0.07 -0.04 -0.01 -0.06 -0.11 0.16 0.01 -0.00 0.10 30 6 0.00 -0.01 -0.03 -0.02 -0.00 0.13 -0.04 -0.00 0.08 31 6 0.04 -0.04 -0.05 -0.03 -0.07 0.08 -0.01 0.02 0.11 32 1 0.00 0.15 0.06 -0.11 -0.05 -0.05 -0.17 0.06 -0.03 33 1 0.10 -0.14 -0.18 0.03 0.04 0.06 0.16 -0.10 -0.10 34 1 0.06 -0.01 0.10 -0.02 -0.07 -0.20 0.27 0.10 -0.16 35 1 0.18 -0.06 -0.11 0.06 0.06 -0.01 -0.15 -0.01 -0.03 36 1 0.04 0.10 -0.04 -0.06 -0.00 -0.15 0.01 -0.09 0.00 37 1 0.08 0.04 -0.11 -0.01 0.10 -0.01 -0.08 -0.02 0.10 38 1 -0.00 -0.03 -0.11 0.05 -0.04 -0.09 -0.05 0.01 0.08 39 1 0.11 -0.07 -0.05 -0.03 -0.23 -0.04 0.03 -0.00 0.09 40 1 0.09 -0.04 0.03 -0.09 -0.13 0.24 0.02 -0.00 0.10 41 1 -0.02 0.00 -0.02 -0.02 0.07 0.19 -0.05 0.01 0.09 42 1 0.15 -0.23 0.09 -0.03 0.08 -0.01 0.18 -0.14 0.08 43 1 -0.06 -0.31 -0.02 0.05 0.11 0.05 0.01 -0.20 0.03 16 17 18 A A A Frequencies -- 190.5677 221.6126 239.1689 Red. masses -- 7.4293 7.3187 6.9816 Frc consts -- 0.1590 0.2118 0.2353 IR Inten -- 2.8829 10.5945 4.8568 Atom AN X Y Z X Y Z X Y Z 1 16 -0.16 -0.01 -0.03 -0.01 -0.07 0.12 -0.00 0.06 -0.10 2 9 0.03 -0.07 0.10 0.14 -0.07 -0.02 0.06 0.04 -0.12 3 9 0.01 0.06 0.04 0.02 0.10 -0.04 -0.06 -0.00 -0.02 4 8 0.02 0.01 -0.03 -0.01 -0.04 -0.15 0.08 0.00 -0.05 5 1 0.02 0.02 -0.10 -0.02 -0.06 0.08 0.08 -0.04 -0.01 6 7 0.03 -0.01 -0.04 -0.04 0.00 0.02 -0.07 0.00 -0.11 7 7 -0.00 -0.01 -0.06 0.02 0.00 0.05 0.14 -0.05 0.06 8 7 -0.03 -0.00 -0.06 0.04 -0.01 0.04 0.26 -0.09 0.05 9 7 -0.15 -0.01 -0.05 0.02 0.04 -0.10 -0.07 -0.01 0.01 10 7 0.17 0.02 0.06 0.04 0.12 -0.14 -0.01 -0.03 0.10 11 6 0.03 -0.02 -0.05 -0.02 0.01 0.03 -0.07 0.01 -0.03 12 6 -0.00 -0.01 -0.05 0.01 -0.00 0.03 0.15 -0.07 -0.06 13 6 0.02 0.01 -0.03 -0.02 -0.01 0.02 0.10 -0.06 0.01 14 6 0.02 0.00 0.00 -0.01 -0.05 -0.03 0.05 -0.00 -0.02 15 6 0.06 0.04 0.01 -0.10 0.06 0.13 -0.14 0.00 0.10 16 6 0.08 0.01 0.02 -0.18 0.05 0.21 -0.28 0.01 0.19 17 6 0.05 -0.02 0.04 -0.04 0.01 0.08 -0.10 0.01 0.04 18 6 0.03 -0.02 0.03 0.02 0.01 -0.02 0.02 0.01 -0.07 19 6 0.03 0.01 0.01 -0.00 0.03 -0.01 -0.03 0.01 -0.03 20 6 0.04 0.04 0.02 -0.04 0.06 0.06 -0.11 -0.00 0.04 21 6 -0.12 -0.01 -0.04 0.03 -0.11 -0.03 0.07 0.02 -0.00 22 6 -0.25 -0.01 -0.07 0.01 -0.08 -0.03 -0.05 0.05 -0.01 23 6 0.28 0.01 0.08 -0.04 0.09 0.09 0.07 -0.03 -0.06 24 6 0.17 0.01 0.04 0.00 0.13 -0.05 0.01 -0.05 0.01 25 6 0.20 0.01 0.05 0.02 0.14 -0.08 0.01 -0.07 0.05 26 6 0.09 0.01 0.04 0.05 0.03 -0.18 -0.01 -0.01 0.10 27 6 -0.13 -0.01 -0.02 0.03 -0.13 -0.14 -0.03 0.06 0.08 28 6 -0.21 -0.01 -0.04 -0.00 -0.16 -0.04 -0.03 0.07 0.04 29 6 -0.12 -0.01 -0.02 -0.02 -0.04 0.06 -0.01 0.01 -0.01 30 6 0.10 0.00 0.03 0.01 0.12 0.01 0.01 -0.06 0.02 31 6 -0.11 -0.00 -0.01 0.01 -0.15 -0.05 -0.03 0.08 0.05 32 1 0.05 -0.02 -0.05 -0.05 0.01 0.03 -0.21 0.07 -0.04 33 1 -0.01 -0.00 -0.05 0.01 -0.01 0.03 0.23 -0.10 -0.10 34 1 0.11 0.02 0.02 -0.21 0.05 0.26 -0.36 0.01 0.23 35 1 -0.01 -0.03 0.05 0.10 -0.00 -0.11 0.14 0.01 -0.19 36 1 -0.11 -0.01 -0.02 0.06 -0.11 -0.01 0.13 0.03 -0.03 37 1 0.54 0.02 0.15 -0.07 0.15 0.16 0.15 -0.06 -0.08 38 1 0.14 0.01 0.05 0.10 0.05 -0.29 -0.02 -0.02 0.16 39 1 -0.20 -0.01 -0.04 0.05 -0.22 -0.21 -0.04 0.09 0.10 40 1 -0.18 -0.01 -0.04 -0.04 -0.06 0.20 0.00 0.02 -0.08 41 1 0.16 0.01 0.05 -0.00 0.20 0.08 0.03 -0.09 0.00 42 1 0.02 0.01 -0.05 -0.05 -0.01 0.03 0.15 -0.07 0.02 43 1 0.05 0.01 -0.05 -0.04 -0.00 0.04 -0.01 -0.08 0.08 19 20 21 A A A Frequencies -- 272.9622 283.4153 292.0144 Red. masses -- 10.9904 6.0493 6.8216 Frc consts -- 0.4825 0.2863 0.3427 IR Inten -- 3.8552 3.8141 3.8473 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 -0.04 0.18 -0.13 -0.02 0.03 -0.05 0.03 -0.05 2 9 -0.12 0.19 -0.12 -0.01 0.00 -0.01 -0.00 0.05 -0.02 3 9 -0.10 0.11 -0.12 0.00 -0.04 0.00 -0.04 0.13 -0.05 4 8 0.17 0.02 0.43 -0.13 0.03 0.09 0.34 -0.09 -0.06 5 1 0.19 -0.04 0.21 -0.15 0.15 -0.03 0.39 -0.33 -0.18 6 7 0.02 0.01 -0.10 -0.04 -0.02 -0.01 0.08 0.04 0.01 7 7 0.01 -0.05 0.03 0.08 0.03 -0.06 -0.17 -0.07 0.14 8 7 0.05 -0.10 -0.01 0.11 0.06 -0.01 -0.22 -0.14 0.02 9 7 -0.13 -0.00 0.04 0.06 0.00 0.02 0.09 0.02 0.01 10 7 0.10 -0.05 -0.15 -0.12 -0.02 -0.07 -0.08 0.00 0.00 11 6 -0.01 0.02 -0.02 -0.01 -0.02 -0.06 0.03 0.05 0.12 12 6 0.06 -0.07 -0.09 0.06 0.05 0.02 -0.11 -0.10 -0.04 13 6 0.10 -0.02 0.01 0.02 0.02 -0.01 -0.01 -0.02 0.03 14 6 0.08 0.06 0.13 -0.00 0.02 0.01 0.04 -0.05 0.01 15 6 0.01 -0.02 -0.02 -0.01 -0.00 -0.00 0.02 -0.00 0.01 16 6 -0.00 -0.01 -0.06 0.00 -0.01 -0.01 -0.01 0.02 0.02 17 6 -0.03 0.02 -0.07 -0.01 -0.01 -0.01 -0.00 0.02 0.00 18 6 -0.04 0.02 -0.06 -0.00 -0.01 -0.00 0.00 0.01 -0.01 19 6 -0.06 -0.01 -0.05 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 20 6 -0.04 -0.01 -0.06 -0.01 -0.01 -0.01 -0.00 0.02 -0.00 21 6 0.04 0.07 0.12 0.06 0.01 0.04 -0.03 -0.04 -0.03 22 6 -0.06 -0.00 0.07 -0.03 -0.01 0.01 0.01 0.01 -0.01 23 6 -0.06 0.00 0.15 0.29 0.01 0.12 0.14 0.01 0.00 24 6 -0.06 0.01 0.05 0.13 0.02 0.05 0.10 0.01 0.01 25 6 0.05 0.00 0.01 -0.10 0.01 -0.03 -0.05 -0.00 -0.02 26 6 0.09 -0.04 -0.04 -0.18 -0.02 -0.07 -0.11 -0.00 -0.02 27 6 0.01 -0.06 -0.08 0.02 -0.02 -0.02 -0.00 0.01 0.01 28 6 -0.04 -0.06 -0.15 0.20 -0.01 0.02 0.11 0.01 0.04 29 6 0.02 -0.01 -0.09 0.00 -0.00 -0.01 -0.01 0.00 0.01 30 6 0.09 0.01 -0.05 -0.18 -0.00 -0.06 -0.11 -0.01 -0.02 31 6 -0.02 -0.07 -0.17 0.19 -0.01 0.01 0.10 0.01 0.04 32 1 -0.05 0.09 -0.00 -0.06 -0.07 -0.09 0.12 0.15 0.19 33 1 0.10 -0.11 -0.15 0.08 0.07 0.06 -0.14 -0.15 -0.14 34 1 -0.03 -0.01 -0.04 0.01 -0.01 -0.03 -0.04 0.02 0.03 35 1 -0.05 0.00 -0.06 0.00 -0.01 -0.01 0.01 0.01 -0.03 36 1 -0.01 0.07 0.18 0.18 0.00 0.10 -0.03 -0.03 -0.09 37 1 -0.06 0.03 0.18 0.49 0.03 0.18 0.21 0.01 0.00 38 1 0.14 -0.03 -0.06 -0.31 -0.03 -0.11 -0.19 -0.01 -0.04 39 1 -0.01 -0.03 -0.05 0.02 -0.02 -0.02 -0.00 -0.00 -0.00 40 1 0.01 -0.02 -0.05 -0.00 -0.01 0.01 -0.02 0.00 0.00 41 1 0.14 -0.03 -0.07 -0.28 -0.01 -0.08 -0.17 -0.00 -0.03 42 1 0.16 -0.02 -0.08 -0.01 0.02 0.03 0.02 -0.02 -0.11 43 1 0.10 -0.00 0.02 0.02 0.02 -0.02 0.02 0.02 0.04 22 23 24 A A A Frequencies -- 311.7648 343.3290 357.8889 Red. masses -- 10.5512 8.1439 4.5840 Frc consts -- 0.6042 0.5656 0.3459 IR Inten -- 5.4528 26.1575 15.1255 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 -0.21 -0.18 0.01 0.07 -0.05 -0.03 -0.00 0.01 2 9 -0.02 0.06 -0.04 -0.06 0.15 -0.06 -0.06 0.03 -0.04 3 9 -0.03 0.02 -0.03 -0.06 0.31 -0.10 0.01 -0.11 -0.01 4 8 -0.04 0.04 0.35 -0.11 -0.27 0.03 -0.01 0.10 -0.17 5 1 -0.04 0.14 -0.06 -0.13 -0.18 0.07 -0.03 0.18 -0.04 6 7 0.01 0.01 0.02 -0.03 -0.02 0.10 0.02 0.01 0.07 7 7 -0.03 0.00 0.02 0.02 0.09 -0.09 -0.08 0.01 0.04 8 7 -0.04 -0.00 0.01 -0.00 0.15 -0.02 -0.10 -0.00 0.01 9 7 0.02 -0.13 -0.19 -0.06 0.04 -0.01 -0.13 -0.00 -0.02 10 7 -0.04 0.13 0.17 0.01 -0.01 0.02 0.03 -0.00 -0.00 11 6 0.00 0.01 0.03 0.01 -0.04 -0.02 0.01 0.01 0.07 12 6 -0.02 -0.00 0.01 -0.04 0.12 0.10 -0.08 0.00 0.04 13 6 0.02 0.00 0.01 -0.04 -0.09 0.01 0.06 -0.02 0.02 14 6 0.04 0.06 0.04 0.01 -0.26 0.02 0.09 0.06 0.02 15 6 0.00 -0.00 0.00 0.05 -0.08 0.07 -0.01 0.01 0.01 16 6 -0.02 -0.02 0.02 0.02 -0.06 0.03 0.02 -0.02 -0.03 17 6 -0.01 -0.00 0.01 0.03 -0.05 0.01 0.00 -0.03 -0.04 18 6 0.00 -0.01 -0.01 0.05 -0.06 0.02 0.01 -0.03 -0.05 19 6 -0.01 0.02 -0.01 0.02 -0.13 0.04 -0.05 -0.01 -0.01 20 6 -0.02 -0.00 -0.02 0.06 -0.05 0.07 -0.06 -0.01 0.00 21 6 0.10 0.04 0.00 0.16 -0.12 -0.01 0.34 0.00 0.11 22 6 0.05 -0.16 -0.16 -0.01 0.03 0.01 -0.00 0.00 0.01 23 6 0.06 -0.07 -0.13 0.03 0.02 -0.04 0.08 0.00 0.03 24 6 0.02 -0.03 -0.13 -0.03 0.01 -0.02 -0.07 -0.00 -0.01 25 6 0.02 0.15 -0.10 -0.00 -0.03 0.00 -0.02 0.00 -0.00 26 6 0.03 0.17 -0.09 0.01 -0.02 0.03 0.03 0.00 0.00 27 6 0.01 0.03 -0.03 0.00 0.01 0.02 0.02 -0.00 0.00 28 6 -0.06 -0.00 0.16 -0.02 0.01 -0.00 -0.04 -0.01 -0.02 29 6 -0.04 0.03 0.17 0.01 -0.01 -0.01 0.01 0.00 0.00 30 6 -0.01 0.15 0.09 0.02 -0.03 0.00 0.04 0.01 0.01 31 6 -0.07 -0.03 0.22 -0.03 0.02 -0.00 -0.05 -0.01 -0.02 32 1 0.02 0.02 0.03 0.04 -0.14 -0.06 0.07 0.01 0.08 33 1 -0.02 -0.00 0.01 -0.07 0.19 0.20 -0.11 0.01 0.04 34 1 -0.03 -0.02 0.02 0.02 -0.06 0.04 0.06 -0.02 -0.05 35 1 0.02 -0.03 -0.04 0.06 -0.05 0.03 0.04 -0.04 -0.09 36 1 0.12 0.02 0.16 0.40 -0.10 -0.13 0.68 -0.01 0.21 37 1 0.10 -0.05 -0.09 0.10 0.02 -0.04 0.24 0.00 0.07 38 1 0.04 0.17 -0.13 0.02 -0.02 0.05 0.05 0.00 0.00 39 1 0.05 -0.10 -0.13 0.01 0.02 0.03 0.04 0.00 0.01 40 1 -0.05 0.02 0.21 0.02 -0.00 -0.03 0.03 0.00 0.01 41 1 -0.04 0.29 0.20 0.04 -0.04 -0.00 0.07 0.01 0.01 42 1 0.06 -0.00 -0.00 -0.21 -0.07 0.19 0.18 -0.06 0.07 43 1 0.03 -0.00 -0.00 0.09 -0.10 -0.09 0.03 -0.13 -0.05 25 26 27 A A A Frequencies -- 375.6769 392.9307 400.1317 Red. masses -- 7.6852 3.1699 3.0335 Frc consts -- 0.6390 0.2884 0.2862 IR Inten -- 3.1793 24.1050 1.5983 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.01 0.00 -0.01 -0.01 -0.01 0.02 -0.01 2 9 0.07 -0.01 -0.18 -0.06 0.10 -0.06 0.05 -0.11 0.05 3 9 -0.08 0.03 0.18 0.03 0.07 0.01 0.01 -0.02 0.01 4 8 -0.00 0.03 -0.01 -0.08 0.07 -0.08 -0.02 -0.11 0.08 5 1 -0.01 0.07 0.03 -0.10 0.11 0.19 -0.01 -0.11 -0.13 6 7 0.01 -0.00 0.02 0.00 0.02 -0.06 -0.01 0.02 -0.02 7 7 -0.03 0.01 -0.01 0.00 -0.05 0.07 0.00 -0.03 0.06 8 7 -0.04 0.02 -0.01 0.03 -0.09 0.03 0.03 -0.05 0.03 9 7 -0.02 0.00 -0.01 0.00 -0.01 0.00 -0.04 0.02 -0.01 10 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.00 0.01 11 6 0.01 -0.00 0.01 -0.02 0.03 0.02 -0.02 0.03 0.03 12 6 -0.03 0.01 0.01 0.04 -0.07 -0.05 0.02 -0.04 -0.01 13 6 0.04 -0.03 0.02 -0.06 0.16 -0.05 -0.09 0.11 -0.06 14 6 0.04 0.02 0.00 -0.02 0.04 0.00 -0.03 -0.09 -0.01 15 6 0.11 0.02 -0.11 -0.02 -0.01 0.04 -0.01 -0.00 -0.02 16 6 -0.10 0.00 0.07 0.05 -0.10 0.01 -0.00 0.09 -0.07 17 6 -0.23 -0.03 0.13 0.03 -0.11 0.02 -0.04 0.10 -0.03 18 6 -0.25 -0.04 0.22 0.04 -0.12 0.08 -0.06 0.11 -0.02 19 6 0.25 -0.06 -0.23 0.05 -0.09 0.01 0.03 0.04 -0.02 20 6 0.28 -0.00 -0.20 0.04 -0.02 0.05 0.02 0.00 -0.03 21 6 0.05 0.01 0.01 -0.01 0.02 0.01 0.14 -0.05 0.01 22 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 23 6 0.01 0.00 0.01 -0.00 -0.01 0.00 0.04 0.02 -0.00 24 6 -0.01 0.00 -0.00 0.00 -0.01 0.00 -0.04 0.01 -0.01 25 6 -0.00 -0.01 0.00 0.00 0.01 -0.01 -0.03 -0.02 -0.00 26 6 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.00 -0.01 0.01 27 6 0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.03 0.00 0.02 28 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 -0.01 29 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.01 30 6 0.01 -0.01 0.00 -0.00 0.01 -0.00 0.03 -0.01 0.01 31 6 -0.01 0.00 -0.01 0.00 -0.01 0.01 -0.03 0.01 -0.01 32 1 0.03 -0.02 0.01 -0.06 0.10 0.05 -0.05 0.07 0.04 33 1 -0.04 0.02 0.03 0.06 -0.11 -0.11 0.04 -0.06 -0.05 34 1 -0.09 0.00 0.11 0.14 -0.10 0.06 -0.04 0.09 -0.14 35 1 -0.42 0.02 0.43 -0.01 -0.14 0.11 -0.06 0.17 0.03 36 1 0.06 0.01 0.02 -0.01 0.02 0.03 0.32 -0.05 0.01 37 1 0.03 0.01 0.02 -0.00 -0.01 -0.00 0.10 0.02 0.02 38 1 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 -0.01 0.02 39 1 0.00 0.01 0.01 -0.00 -0.01 -0.01 0.07 0.01 0.03 40 1 0.01 -0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 -0.02 41 1 0.01 -0.01 -0.00 -0.01 0.02 0.00 0.07 -0.02 0.01 42 1 0.12 -0.06 0.09 -0.31 0.27 -0.41 -0.40 0.23 -0.36 43 1 0.02 -0.13 -0.04 0.09 0.54 0.15 0.10 0.49 0.11 28 29 30 A A A Frequencies -- 407.3823 444.7766 449.1880 Red. masses -- 2.9424 8.2816 7.5568 Frc consts -- 0.2877 0.9653 0.8984 IR Inten -- 0.0250 211.0748 135.0601 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.01 0.06 -0.08 0.00 -0.06 0.07 2 9 -0.00 0.01 -0.00 -0.15 -0.16 -0.13 -0.14 -0.14 -0.13 3 9 -0.00 0.00 -0.00 0.17 0.09 0.13 0.17 0.08 0.14 4 8 0.00 0.01 -0.01 0.08 -0.02 -0.03 0.01 0.04 0.08 5 1 0.00 0.00 0.01 0.11 -0.16 -0.01 -0.01 0.03 0.42 6 7 0.00 -0.00 -0.00 -0.01 -0.01 -0.02 0.00 0.01 0.03 7 7 0.00 0.00 -0.01 0.04 0.00 -0.03 -0.03 0.00 0.02 8 7 -0.00 0.00 -0.00 0.03 0.01 -0.01 -0.02 -0.00 0.00 9 7 0.00 -0.00 0.00 -0.02 -0.11 0.16 0.00 0.10 -0.17 10 7 0.00 0.00 -0.00 0.04 0.03 -0.05 -0.06 -0.02 0.06 11 6 0.00 -0.00 -0.00 -0.00 -0.02 -0.04 0.00 0.01 0.03 12 6 -0.00 0.00 -0.00 0.03 0.01 -0.01 -0.02 -0.00 0.02 13 6 0.00 -0.01 0.00 -0.03 -0.05 0.03 0.02 0.00 -0.02 14 6 -0.00 0.01 0.00 -0.06 -0.01 0.07 0.03 0.03 -0.04 15 6 0.00 0.00 0.00 -0.09 0.06 0.07 0.00 0.07 -0.04 16 6 0.00 -0.01 0.01 -0.00 0.13 -0.12 -0.08 0.08 -0.03 17 6 0.00 -0.01 0.00 -0.10 -0.02 -0.19 -0.08 -0.05 -0.16 18 6 0.00 -0.01 0.00 -0.05 0.01 -0.05 0.04 -0.03 -0.07 19 6 -0.00 -0.00 0.00 0.04 -0.16 0.03 -0.06 -0.11 0.13 20 6 -0.00 0.00 0.00 0.06 0.06 0.18 0.07 0.08 0.15 21 6 -0.02 0.00 -0.00 -0.04 -0.00 0.11 0.06 0.03 -0.10 22 6 0.01 0.00 0.00 -0.01 0.01 0.13 -0.01 -0.00 -0.13 23 6 -0.01 -0.00 -0.00 0.04 -0.15 0.01 -0.07 0.14 0.00 24 6 -0.00 -0.00 0.00 -0.03 -0.15 0.09 0.05 0.13 -0.09 25 6 0.01 0.00 0.00 -0.06 0.13 -0.02 0.12 -0.11 0.01 26 6 -0.20 -0.01 -0.05 0.02 0.11 -0.07 -0.01 -0.09 0.05 27 6 0.20 0.02 0.05 0.04 0.01 -0.05 -0.07 -0.01 0.03 28 6 0.00 -0.00 -0.00 -0.02 -0.03 -0.02 0.03 0.03 0.03 29 6 -0.20 -0.02 -0.05 0.02 0.08 0.06 -0.05 -0.08 -0.06 30 6 0.21 0.02 0.05 -0.02 0.17 0.01 0.02 -0.15 -0.01 31 6 -0.00 -0.00 -0.00 -0.04 -0.13 -0.01 0.09 0.13 0.04 32 1 0.00 -0.00 -0.00 -0.02 -0.03 -0.05 0.01 0.01 0.03 33 1 -0.00 0.00 0.00 0.05 0.02 0.00 -0.04 0.00 0.02 34 1 0.00 -0.01 0.01 0.08 0.12 -0.08 -0.07 0.08 0.13 35 1 0.00 -0.01 -0.00 -0.01 0.21 0.06 0.14 0.12 -0.06 36 1 -0.04 0.00 -0.00 -0.04 -0.00 0.10 0.08 0.02 -0.04 37 1 0.02 -0.01 -0.00 0.10 -0.25 -0.11 -0.14 0.23 0.11 38 1 -0.46 -0.04 -0.11 0.07 0.13 -0.17 -0.09 -0.11 0.13 39 1 0.42 0.03 0.10 0.09 -0.03 -0.08 -0.16 0.01 0.03 40 1 -0.45 -0.04 -0.10 0.04 0.07 0.18 -0.12 -0.07 -0.18 41 1 0.42 0.04 0.10 0.00 0.21 0.04 -0.04 -0.19 -0.05 42 1 0.03 -0.02 0.03 0.08 -0.09 0.15 0.05 -0.01 -0.00 43 1 -0.01 -0.03 -0.01 -0.11 -0.18 -0.03 -0.01 -0.02 -0.01 31 32 33 A A A Frequencies -- 460.2073 483.3589 499.2047 Red. masses -- 5.4729 5.0948 1.1729 Frc consts -- 0.6829 0.7013 0.1722 IR Inten -- 0.5360 16.2406 29.7671 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.02 -0.02 -0.00 0.02 -0.01 -0.01 0.01 -0.00 2 9 0.02 0.01 0.02 0.02 -0.02 -0.00 0.01 0.01 0.02 3 9 -0.03 -0.03 -0.03 -0.03 0.01 0.03 -0.01 -0.03 -0.00 4 8 -0.01 -0.03 -0.02 -0.06 0.01 -0.03 0.02 -0.01 -0.01 5 1 -0.02 -0.01 0.11 -0.10 0.11 0.26 -0.01 -0.11 0.97 6 7 -0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.00 0.00 7 7 0.00 0.00 0.00 -0.03 -0.01 0.01 0.00 0.00 -0.00 8 7 0.00 0.00 0.00 -0.02 -0.01 -0.00 0.00 0.00 -0.00 9 7 -0.10 -0.04 0.03 -0.02 -0.05 0.06 -0.00 -0.01 -0.00 10 7 -0.11 -0.00 -0.05 0.00 0.00 -0.03 0.00 0.01 0.02 11 6 -0.00 0.00 0.00 0.01 0.01 0.01 -0.00 -0.00 0.00 12 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.01 13 6 0.00 0.00 -0.00 0.05 0.06 0.00 -0.01 -0.01 -0.00 14 6 0.02 -0.03 0.04 0.06 -0.02 -0.00 -0.00 -0.01 0.01 15 6 -0.03 -0.01 0.04 0.24 -0.05 -0.20 -0.02 0.01 0.00 16 6 0.03 0.02 -0.03 -0.16 0.02 0.11 0.02 0.01 -0.01 17 6 0.01 0.03 -0.00 -0.01 0.03 -0.01 0.04 0.01 -0.02 18 6 -0.05 0.03 0.00 0.09 0.03 -0.11 -0.03 0.02 0.00 19 6 0.03 0.01 -0.06 -0.22 -0.03 0.22 0.00 0.00 -0.03 20 6 -0.03 -0.01 -0.02 0.18 -0.06 -0.14 -0.01 0.01 -0.02 21 6 0.08 -0.02 0.06 -0.01 0.01 0.00 0.01 0.01 -0.01 22 6 -0.12 -0.00 0.02 -0.00 0.02 0.03 0.01 0.01 -0.00 23 6 -0.14 -0.05 -0.05 -0.00 -0.07 0.01 0.01 -0.01 0.00 24 6 0.07 -0.04 0.05 -0.01 -0.07 0.05 0.01 -0.02 -0.01 25 6 0.29 0.06 0.07 0.01 0.04 0.02 -0.01 -0.00 -0.02 26 6 0.02 0.04 -0.02 0.00 0.03 -0.01 -0.00 0.01 -0.02 27 6 -0.18 -0.01 -0.06 -0.01 0.00 -0.01 0.01 0.01 -0.01 28 6 0.10 0.00 0.02 0.01 -0.01 -0.01 -0.00 0.00 0.01 29 6 -0.18 0.01 -0.03 -0.02 0.03 0.02 0.01 -0.01 -0.00 30 6 0.01 0.06 0.01 -0.00 0.06 0.01 -0.00 -0.00 -0.01 31 6 0.30 -0.02 0.07 0.02 -0.05 -0.00 -0.02 -0.00 0.02 32 1 -0.00 -0.00 -0.00 0.02 0.02 0.02 -0.00 -0.01 -0.00 33 1 0.00 0.00 0.00 -0.04 -0.01 -0.02 0.01 0.01 0.01 34 1 0.05 0.02 -0.08 -0.46 0.02 0.29 -0.01 0.01 0.10 35 1 -0.10 0.03 0.05 0.21 0.06 -0.21 -0.09 0.00 0.06 36 1 0.19 -0.02 0.07 -0.05 0.01 -0.03 -0.01 0.01 -0.03 37 1 -0.23 -0.09 -0.11 0.01 -0.11 -0.04 0.03 -0.02 -0.00 38 1 -0.13 0.03 -0.09 0.00 0.04 -0.04 0.00 0.01 -0.01 39 1 -0.42 -0.04 -0.13 -0.02 -0.00 -0.02 0.03 -0.01 -0.02 40 1 -0.44 -0.01 -0.05 -0.04 0.03 0.05 0.03 -0.00 -0.01 41 1 -0.16 0.05 -0.03 -0.01 0.06 0.01 0.00 0.00 -0.00 42 1 -0.05 0.02 -0.03 -0.09 0.11 -0.15 -0.03 -0.01 0.01 43 1 0.05 0.05 0.00 0.18 0.22 0.04 -0.01 -0.01 -0.00 34 35 36 A A A Frequencies -- 535.1390 541.0027 555.2975 Red. masses -- 6.3540 7.0814 6.3049 Frc consts -- 1.0721 1.2211 1.1455 IR Inten -- 732.1503 77.3680 9.2859 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.01 -0.04 -0.02 0.14 0.12 -0.07 -0.04 -0.01 2 9 -0.06 0.03 -0.06 -0.03 0.02 -0.03 0.02 -0.01 0.04 3 9 0.09 -0.05 0.10 0.04 -0.02 0.05 -0.02 0.05 -0.01 4 8 0.05 -0.10 0.07 0.01 -0.05 0.03 0.07 0.03 -0.02 5 1 0.09 -0.27 0.07 0.04 -0.08 -0.45 0.11 -0.17 -0.08 6 7 -0.02 -0.00 0.00 -0.01 -0.00 -0.00 -0.02 -0.01 -0.01 7 7 0.03 0.01 0.00 0.01 0.00 -0.00 0.04 0.00 0.00 8 7 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 9 7 0.00 -0.01 0.01 0.00 -0.05 0.04 -0.14 0.00 -0.03 10 7 0.03 -0.05 -0.12 -0.07 0.11 0.22 -0.10 -0.01 -0.01 11 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 12 6 0.02 0.01 0.01 0.01 0.00 0.00 0.04 0.00 0.00 13 6 -0.11 -0.03 -0.03 -0.04 -0.01 -0.01 -0.16 -0.04 -0.02 14 6 -0.08 -0.04 -0.06 -0.04 -0.02 -0.02 -0.14 0.06 -0.05 15 6 -0.00 0.17 -0.09 0.01 0.08 -0.04 -0.05 -0.03 -0.03 16 6 0.04 -0.07 0.08 0.01 -0.03 0.05 -0.02 -0.05 -0.02 17 6 0.05 -0.15 0.02 0.01 -0.07 0.02 0.05 -0.00 -0.02 18 6 0.04 -0.15 0.03 0.02 -0.08 0.01 0.04 -0.00 0.05 19 6 -0.14 0.30 -0.05 -0.08 0.13 -0.02 0.01 -0.00 0.07 20 6 -0.01 0.23 -0.12 0.00 0.10 -0.06 0.08 -0.04 -0.04 21 6 0.05 -0.08 -0.02 0.02 -0.04 0.00 0.02 0.08 0.02 22 6 -0.02 -0.03 -0.01 -0.03 -0.00 0.02 0.37 0.05 0.09 23 6 0.00 0.02 -0.04 -0.02 -0.12 0.05 0.11 -0.00 0.03 24 6 -0.03 0.03 0.04 0.01 -0.11 -0.05 -0.16 -0.00 -0.04 25 6 -0.02 0.04 0.10 0.05 -0.06 -0.19 -0.04 -0.01 -0.02 26 6 -0.01 -0.01 0.10 0.05 0.02 -0.20 0.11 0.01 0.02 27 6 -0.03 -0.02 0.09 0.03 0.05 -0.19 -0.09 -0.01 -0.03 28 6 0.01 -0.01 -0.03 -0.02 0.04 0.06 -0.13 -0.01 -0.03 29 6 -0.02 0.06 0.05 0.03 -0.10 -0.12 -0.08 -0.02 -0.02 30 6 -0.02 0.06 0.07 0.05 -0.10 -0.14 0.10 0.00 0.02 31 6 0.04 -0.03 -0.10 -0.04 -0.01 0.25 0.26 0.04 0.07 32 1 -0.02 -0.01 -0.01 -0.01 -0.00 -0.01 -0.03 -0.01 -0.02 33 1 0.04 0.01 0.02 0.02 0.00 0.00 0.08 0.01 0.01 34 1 0.14 -0.07 0.31 0.07 -0.03 0.10 -0.12 -0.04 0.03 35 1 -0.01 -0.40 -0.11 0.01 -0.19 -0.07 0.01 0.01 0.09 36 1 0.25 -0.08 0.00 0.14 -0.04 0.03 -0.19 0.09 -0.03 37 1 0.07 -0.00 -0.04 0.01 -0.16 0.00 0.25 0.01 0.08 38 1 -0.01 -0.00 0.06 0.04 0.01 -0.13 0.29 0.02 0.06 39 1 -0.05 0.04 0.13 0.06 -0.07 -0.29 0.02 -0.01 -0.01 40 1 -0.05 0.05 0.13 0.06 -0.07 -0.27 0.04 -0.01 -0.00 41 1 -0.02 0.04 0.05 0.04 -0.06 -0.11 0.28 0.02 0.06 42 1 -0.14 -0.03 0.01 -0.06 -0.00 -0.00 -0.01 -0.09 0.12 43 1 -0.13 -0.04 -0.01 -0.04 0.00 -0.00 -0.33 -0.19 -0.02 37 38 39 A A A Frequencies -- 564.6443 568.1520 579.8007 Red. masses -- 3.7434 7.0933 3.7460 Frc consts -- 0.7032 1.3491 0.7420 IR Inten -- 39.7929 2.7665 74.3934 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.04 0.01 -0.00 0.05 -0.01 0.02 0.01 -0.01 2 9 -0.01 -0.00 0.05 -0.00 0.01 -0.01 -0.03 0.01 0.01 3 9 -0.04 0.02 0.01 0.01 -0.02 0.01 -0.01 -0.03 0.01 4 8 0.06 0.04 -0.02 -0.02 -0.01 -0.00 -0.03 -0.01 0.00 5 1 0.10 -0.12 -0.26 -0.03 0.03 0.01 -0.04 0.08 -0.07 6 7 -0.02 -0.01 -0.02 0.00 -0.00 -0.00 0.01 0.00 0.00 7 7 0.05 -0.00 -0.00 -0.01 -0.00 -0.01 -0.02 -0.00 -0.00 8 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 0.03 0.03 0.01 0.01 -0.04 0.02 0.11 0.02 0.01 10 7 0.03 -0.01 0.03 -0.02 -0.13 0.07 -0.07 0.00 -0.03 11 6 -0.01 -0.01 -0.02 0.00 -0.00 -0.00 0.01 0.00 0.00 12 6 0.04 0.00 0.00 -0.00 -0.00 -0.01 -0.02 -0.00 -0.01 13 6 -0.13 -0.03 -0.01 0.03 0.01 0.02 0.08 0.02 0.02 14 6 -0.10 0.05 0.01 0.02 -0.02 0.03 0.06 -0.02 0.04 15 6 -0.08 -0.03 0.04 0.02 0.02 0.01 -0.01 0.02 0.07 16 6 -0.07 -0.02 0.02 0.01 0.02 0.01 -0.02 0.04 0.05 17 6 0.21 0.00 -0.17 -0.01 -0.00 0.01 0.12 -0.00 -0.11 18 6 -0.01 0.01 0.06 -0.02 -0.01 -0.03 -0.06 -0.00 -0.01 19 6 -0.02 -0.03 0.06 -0.02 -0.00 -0.02 -0.02 -0.03 -0.04 20 6 0.15 -0.05 -0.11 -0.01 0.02 -0.00 0.01 0.01 -0.02 21 6 0.06 0.05 0.06 -0.03 -0.04 0.02 -0.03 -0.05 -0.00 22 6 -0.13 0.02 -0.02 0.00 -0.04 0.03 -0.16 -0.03 -0.04 23 6 -0.04 0.02 -0.01 0.01 -0.04 0.02 0.00 0.03 -0.00 24 6 0.04 0.02 0.00 -0.01 -0.03 0.01 0.02 0.01 -0.00 25 6 0.04 0.01 -0.01 -0.02 0.12 -0.07 -0.17 -0.03 -0.03 26 6 -0.03 0.00 -0.02 0.02 0.11 -0.05 0.03 -0.01 0.02 27 6 0.02 -0.02 0.00 -0.01 -0.21 0.08 -0.01 0.01 -0.00 28 6 0.06 -0.01 0.02 -0.03 -0.16 0.06 -0.21 -0.00 -0.06 29 6 0.02 -0.03 0.00 0.00 -0.24 0.04 -0.01 0.02 -0.00 30 6 -0.03 -0.01 -0.02 0.02 0.10 -0.06 0.05 -0.01 0.02 31 6 -0.10 0.05 -0.03 0.04 0.53 -0.16 0.22 -0.02 0.06 32 1 -0.03 -0.01 -0.02 0.01 0.00 -0.00 0.01 0.00 0.00 33 1 0.09 0.00 0.01 -0.01 -0.00 -0.01 -0.04 -0.00 -0.01 34 1 -0.35 -0.01 0.18 0.04 0.02 0.01 -0.13 0.04 0.13 35 1 -0.30 0.01 0.36 0.00 -0.02 -0.06 -0.25 -0.02 0.17 36 1 0.32 0.05 0.14 -0.07 -0.04 0.02 0.07 -0.05 0.03 37 1 -0.05 0.04 0.01 0.01 -0.08 -0.04 -0.05 0.04 -0.00 38 1 -0.12 -0.00 -0.06 0.11 0.14 -0.24 0.40 0.02 0.12 39 1 -0.04 -0.04 -0.03 0.08 -0.36 -0.03 0.34 0.06 0.09 40 1 -0.05 -0.04 -0.01 0.00 -0.27 0.23 0.32 0.05 0.06 41 1 -0.13 0.00 -0.03 0.02 0.26 0.08 0.40 0.00 0.09 42 1 0.01 -0.08 0.10 -0.01 0.03 -0.02 0.03 0.04 -0.04 43 1 -0.25 -0.16 -0.02 0.08 0.05 0.01 0.15 0.08 0.02 40 41 42 A A A Frequencies -- 590.5281 600.3314 630.5348 Red. masses -- 4.0510 7.7108 8.5345 Frc consts -- 0.8323 1.6373 1.9992 IR Inten -- 145.5991 18.4297 1032.7104 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.04 -0.02 -0.02 0.15 0.08 0.01 -0.16 -0.04 2 9 -0.04 0.03 0.00 -0.03 -0.10 0.00 -0.11 -0.16 -0.10 3 9 0.01 -0.05 0.03 -0.04 0.07 -0.05 -0.04 0.03 -0.06 4 8 -0.06 -0.04 0.01 -0.02 0.05 0.07 -0.05 -0.07 -0.06 5 1 -0.08 0.14 -0.24 -0.04 0.14 0.07 -0.09 0.07 0.12 6 7 0.02 0.00 0.01 0.01 0.02 0.06 0.05 -0.00 -0.01 7 7 -0.03 -0.00 -0.00 -0.07 0.01 0.04 -0.08 -0.01 -0.04 8 7 0.01 -0.00 0.00 0.03 -0.00 -0.01 0.06 0.01 0.02 9 7 -0.09 -0.00 -0.05 0.03 -0.20 -0.08 -0.06 0.16 0.16 10 7 0.03 0.00 -0.00 0.02 -0.02 -0.07 -0.02 0.01 0.06 11 6 0.01 0.00 0.01 0.00 0.02 0.06 0.03 -0.01 -0.02 12 6 -0.03 -0.00 -0.01 -0.06 -0.01 0.03 -0.08 0.00 -0.04 13 6 0.12 0.03 0.02 0.08 -0.01 -0.09 0.17 0.03 0.10 14 6 0.09 -0.04 0.04 0.07 0.04 -0.20 0.08 -0.07 0.08 15 6 -0.01 0.05 0.11 -0.09 -0.06 -0.07 -0.02 -0.05 -0.02 16 6 -0.02 0.07 0.09 -0.13 -0.11 -0.05 -0.07 -0.09 -0.04 17 6 0.18 -0.01 -0.15 0.10 -0.02 -0.13 0.02 -0.04 -0.10 18 6 -0.10 -0.02 -0.02 0.10 0.04 0.20 0.13 0.05 0.20 19 6 -0.04 -0.04 -0.08 0.18 0.16 0.05 0.12 0.37 0.07 20 6 0.00 0.04 -0.03 -0.07 -0.02 0.09 -0.06 0.02 -0.01 21 6 -0.06 -0.08 -0.02 0.06 0.02 -0.21 -0.05 0.04 0.09 22 6 0.24 -0.07 0.07 0.03 -0.05 -0.16 0.00 0.17 0.17 23 6 0.03 0.03 0.01 -0.02 -0.14 0.07 0.02 0.03 -0.08 24 6 -0.04 0.01 -0.02 -0.00 -0.12 0.02 -0.00 0.05 0.03 25 6 0.07 -0.00 0.02 -0.01 0.03 0.03 0.01 -0.01 -0.02 26 6 -0.00 -0.01 0.01 -0.02 0.05 0.07 0.02 -0.03 -0.09 27 6 -0.01 0.01 -0.00 -0.02 -0.01 0.09 0.02 -0.01 -0.09 28 6 0.09 0.02 0.02 -0.00 -0.02 -0.00 0.00 0.00 -0.00 29 6 -0.01 0.01 -0.00 -0.01 0.01 0.03 0.01 -0.01 -0.02 30 6 -0.01 -0.01 0.01 -0.01 0.05 0.01 0.01 -0.01 -0.02 31 6 -0.07 -0.03 -0.02 0.02 -0.04 -0.05 -0.02 0.07 0.03 32 1 0.02 0.01 0.01 0.03 0.01 0.06 0.04 -0.00 -0.01 33 1 -0.08 -0.01 -0.02 -0.15 0.00 0.04 -0.23 -0.01 -0.09 34 1 -0.16 0.07 0.21 -0.25 -0.11 -0.00 -0.16 -0.10 0.03 35 1 -0.37 -0.08 0.21 -0.08 0.10 0.41 0.08 0.07 0.24 36 1 -0.43 -0.08 -0.09 0.10 0.01 -0.15 -0.10 0.06 -0.10 37 1 0.02 0.02 0.00 0.03 -0.24 -0.05 -0.02 0.09 -0.01 38 1 -0.16 -0.03 -0.01 -0.01 0.06 0.04 0.03 -0.03 -0.09 39 1 -0.18 0.01 -0.03 -0.03 0.01 0.10 0.03 -0.04 -0.12 40 1 -0.15 0.00 -0.05 -0.02 0.00 0.10 0.01 -0.00 -0.05 41 1 -0.15 -0.03 -0.04 -0.01 0.06 0.02 0.00 -0.01 -0.01 42 1 0.02 0.06 -0.07 0.15 -0.03 -0.06 0.01 0.09 -0.03 43 1 0.22 0.13 0.03 -0.01 -0.06 -0.07 0.33 0.18 0.10 43 44 45 A A A Frequencies -- 649.2923 659.4605 660.4818 Red. masses -- 6.4681 4.4245 6.3371 Frc consts -- 1.6066 1.1337 1.6288 IR Inten -- 276.0035 74.0370 37.9904 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.14 0.04 0.00 0.01 0.01 -0.01 -0.03 0.03 2 9 0.03 0.07 0.04 0.03 0.03 0.03 0.01 0.02 0.01 3 9 0.06 -0.02 0.06 0.02 0.01 0.02 0.02 -0.01 0.01 4 8 -0.01 -0.10 -0.01 0.02 0.00 0.01 -0.01 -0.03 -0.00 5 1 -0.00 -0.06 -0.29 0.04 -0.10 0.02 -0.02 0.03 -0.12 6 7 0.02 0.01 0.04 0.14 -0.01 0.00 -0.08 0.01 0.02 7 7 -0.05 0.01 0.01 -0.18 -0.02 -0.08 0.08 0.02 0.05 8 7 0.07 0.00 0.00 0.28 0.02 0.09 -0.13 -0.01 -0.06 9 7 -0.04 0.03 0.08 0.04 -0.02 0.00 -0.03 -0.04 0.04 10 7 0.00 0.01 -0.01 0.00 -0.02 -0.00 0.00 -0.04 0.01 11 6 0.00 0.01 0.03 0.03 -0.01 -0.03 -0.02 0.01 0.03 12 6 -0.06 0.00 0.01 -0.20 -0.00 -0.08 0.09 0.00 0.06 13 6 -0.00 -0.03 -0.07 -0.04 0.02 0.06 0.01 -0.03 -0.09 14 6 0.04 -0.06 -0.09 -0.07 0.02 -0.04 0.05 -0.02 -0.05 15 6 0.05 0.02 -0.03 -0.03 0.01 -0.01 0.05 0.00 -0.03 16 6 -0.02 0.04 0.06 0.01 0.00 -0.01 -0.02 0.02 0.03 17 6 0.06 -0.00 -0.02 -0.00 0.01 0.02 0.04 -0.00 -0.02 18 6 -0.10 -0.04 -0.06 -0.02 -0.02 -0.03 -0.04 -0.01 -0.01 19 6 -0.02 -0.10 -0.11 -0.02 -0.07 -0.01 0.01 -0.03 -0.05 20 6 -0.09 0.04 0.07 0.02 -0.00 -0.00 -0.07 0.02 0.06 21 6 0.03 0.26 -0.15 0.01 0.01 -0.01 0.01 0.10 -0.07 22 6 0.00 0.32 -0.04 -0.02 -0.00 -0.02 0.01 0.12 -0.02 23 6 -0.01 -0.09 0.02 0.00 -0.02 0.01 -0.00 -0.09 0.01 24 6 0.03 -0.08 0.03 -0.06 -0.02 -0.02 0.04 -0.06 0.03 25 6 -0.00 0.04 -0.02 0.01 -0.03 0.01 -0.00 -0.06 0.02 26 6 -0.03 0.13 0.06 0.04 -0.09 -0.06 0.04 -0.21 -0.16 27 6 -0.02 -0.02 0.11 0.01 0.01 -0.10 0.06 0.03 -0.24 28 6 -0.01 -0.04 0.01 0.02 0.03 -0.00 -0.01 0.05 -0.02 29 6 0.03 -0.09 -0.06 -0.03 0.08 0.07 -0.05 0.19 0.18 30 6 0.02 0.06 -0.13 -0.01 -0.02 0.12 -0.07 -0.05 0.27 31 6 0.00 -0.07 0.03 -0.00 0.08 -0.03 0.00 0.20 -0.08 32 1 0.01 -0.00 0.02 -0.00 -0.00 -0.03 0.00 0.00 0.04 33 1 -0.18 0.01 0.01 -0.70 -0.03 -0.22 0.33 0.03 0.15 34 1 -0.04 0.04 0.07 0.02 0.00 -0.01 -0.06 0.02 0.05 35 1 -0.19 -0.10 -0.01 -0.01 -0.03 -0.05 -0.08 -0.03 0.03 36 1 0.15 0.30 -0.41 0.15 0.01 0.04 -0.01 0.12 -0.19 37 1 -0.10 -0.07 0.03 0.15 -0.04 0.02 -0.11 -0.13 -0.06 38 1 -0.00 0.14 0.00 -0.01 -0.09 -0.03 0.06 -0.21 -0.10 39 1 0.01 -0.06 0.08 -0.05 0.03 -0.10 0.09 0.07 -0.21 40 1 0.03 -0.09 -0.01 -0.08 0.08 0.04 -0.01 0.20 0.15 41 1 0.03 0.10 -0.09 -0.04 -0.04 0.10 -0.04 -0.08 0.25 42 1 -0.10 -0.00 -0.10 -0.04 0.01 0.14 -0.01 -0.02 -0.13 43 1 0.04 0.06 -0.02 -0.17 -0.00 0.15 0.08 0.01 -0.11 46 47 48 A A A Frequencies -- 672.3057 691.2385 697.8986 Red. masses -- 3.4978 3.5217 5.7782 Frc consts -- 0.9315 0.9914 1.6582 IR Inten -- 5.5420 35.7036 33.5925 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.01 -0.02 0.03 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.02 -0.03 3 9 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.03 -0.01 0.02 4 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.05 -0.01 5 1 0.01 -0.01 -0.04 -0.00 0.01 0.00 -0.05 0.05 0.04 6 7 0.03 0.00 0.01 0.25 0.01 0.07 0.00 0.01 0.04 7 7 -0.03 0.00 -0.01 0.22 0.01 0.06 0.00 0.01 0.03 8 7 0.06 0.00 0.01 -0.07 -0.00 -0.02 -0.01 -0.01 -0.03 9 7 -0.19 -0.02 -0.06 0.00 0.00 0.00 0.06 -0.02 0.00 10 7 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.02 11 6 -0.00 0.00 0.00 -0.26 -0.01 -0.06 -0.02 0.01 0.03 12 6 -0.04 -0.00 -0.01 -0.11 -0.00 -0.02 -0.01 -0.01 0.03 13 6 -0.03 -0.01 -0.02 -0.00 -0.01 -0.01 0.11 -0.01 -0.09 14 6 -0.01 0.00 -0.01 0.01 0.00 0.00 0.07 -0.03 -0.00 15 6 -0.05 0.00 0.04 0.02 -0.00 -0.01 -0.26 0.01 0.30 16 6 0.02 -0.01 -0.02 -0.00 0.00 0.00 0.09 0.02 -0.04 17 6 -0.02 -0.00 0.02 0.00 -0.00 -0.00 -0.09 -0.00 0.07 18 6 0.02 -0.00 -0.01 -0.00 0.00 0.00 0.08 0.02 -0.07 19 6 -0.03 0.01 0.02 0.01 0.00 -0.00 -0.11 0.05 0.10 20 6 0.05 -0.00 -0.05 -0.01 0.00 0.01 0.25 -0.03 -0.24 21 6 0.05 -0.00 0.02 -0.00 -0.00 0.00 -0.02 0.09 -0.09 22 6 0.08 -0.02 0.01 -0.00 -0.00 0.00 -0.02 0.09 -0.06 23 6 -0.04 -0.00 -0.01 0.00 0.00 -0.00 0.02 -0.05 0.01 24 6 0.32 0.01 0.08 -0.00 0.00 -0.00 -0.07 -0.04 -0.03 25 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.01 26 6 -0.10 -0.01 -0.02 0.00 0.00 0.00 0.03 0.01 0.01 27 6 0.06 0.01 0.01 -0.00 -0.00 -0.00 -0.02 0.01 -0.00 28 6 -0.10 -0.01 -0.02 0.00 0.00 0.00 0.03 0.00 0.01 29 6 0.06 0.01 0.02 -0.00 -0.00 -0.00 -0.02 0.01 0.02 30 6 -0.08 -0.00 -0.01 0.00 0.00 -0.00 0.02 0.00 0.03 31 6 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 32 1 -0.02 -0.00 -0.00 -0.79 -0.03 -0.20 -0.04 0.00 0.02 33 1 -0.14 -0.00 -0.03 -0.35 -0.00 -0.07 -0.02 0.01 0.06 34 1 0.08 -0.01 -0.06 -0.02 0.00 0.02 0.53 0.01 -0.33 35 1 0.03 -0.01 -0.02 -0.00 0.00 0.00 0.01 0.02 -0.00 36 1 -0.16 0.00 -0.02 -0.01 -0.00 0.00 -0.13 0.11 -0.23 37 1 -0.67 -0.02 -0.17 0.01 0.00 0.00 0.12 -0.06 0.02 38 1 0.10 0.01 0.02 -0.00 -0.00 -0.00 -0.01 0.00 0.01 39 1 0.33 0.03 0.08 -0.00 -0.00 -0.00 -0.09 0.00 -0.02 40 1 0.32 0.03 0.08 -0.00 -0.00 -0.00 -0.09 0.00 0.01 41 1 0.08 0.01 0.02 -0.00 -0.00 -0.00 -0.01 0.01 0.04 42 1 -0.02 -0.01 0.02 -0.00 -0.01 -0.04 0.10 -0.01 -0.12 43 1 -0.06 -0.02 0.00 0.02 0.00 -0.01 0.14 0.01 -0.09 49 50 51 A A A Frequencies -- 740.6841 744.5045 761.7748 Red. masses -- 6.2538 3.1231 6.6159 Frc consts -- 2.0214 1.0199 2.2620 IR Inten -- 112.3704 4.8250 34.6302 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.03 0.07 -0.00 0.01 0.01 0.00 -0.01 -0.02 2 9 -0.07 -0.04 -0.08 -0.01 -0.01 -0.01 -0.09 -0.05 -0.11 3 9 -0.07 -0.06 -0.06 -0.01 -0.01 -0.01 -0.17 -0.15 -0.16 4 8 -0.00 -0.08 -0.07 0.00 -0.01 -0.01 0.03 0.03 0.03 5 1 0.01 -0.13 -0.10 0.00 -0.02 -0.01 0.04 -0.04 -0.04 6 7 0.02 -0.03 -0.10 0.00 -0.00 -0.01 -0.02 0.02 0.07 7 7 0.04 -0.03 -0.07 0.00 -0.00 -0.01 -0.04 0.03 0.03 8 7 -0.08 0.02 0.07 -0.00 0.00 0.01 0.11 -0.01 -0.03 9 7 0.03 -0.11 -0.14 -0.02 -0.02 -0.03 0.01 0.02 0.04 10 7 0.01 -0.02 -0.06 0.02 -0.00 -0.00 -0.01 0.01 0.02 11 6 0.02 -0.04 -0.09 0.00 -0.01 -0.01 -0.01 0.02 0.05 12 6 0.03 0.04 -0.07 0.00 0.01 -0.01 -0.02 -0.02 0.05 13 6 -0.08 0.04 0.31 -0.03 -0.00 0.03 -0.13 -0.08 -0.23 14 6 -0.02 -0.05 0.16 -0.00 -0.01 0.02 -0.00 0.02 -0.07 15 6 0.11 0.02 0.08 0.03 0.01 0.00 0.19 0.13 0.08 16 6 0.06 0.11 0.08 0.01 0.02 0.01 0.12 0.28 0.15 17 6 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.01 -0.03 -0.01 18 6 0.04 0.01 0.04 0.01 0.00 0.01 0.10 -0.02 0.11 19 6 0.03 0.05 0.02 0.01 0.01 0.00 0.08 -0.06 0.08 20 6 -0.01 -0.01 0.01 -0.00 0.00 0.01 0.03 -0.00 0.06 21 6 0.00 0.23 -0.00 0.02 0.03 0.01 -0.00 -0.04 -0.01 22 6 0.06 0.03 -0.13 -0.01 -0.00 -0.02 -0.02 -0.00 0.02 23 6 -0.02 -0.05 0.00 0.07 -0.00 0.02 -0.00 0.01 0.01 24 6 0.01 -0.03 -0.09 0.09 -0.00 0.01 -0.03 0.01 0.02 25 6 0.07 -0.01 -0.03 -0.23 -0.02 -0.06 0.01 0.01 0.02 26 6 -0.04 0.05 0.03 0.09 0.01 0.03 0.00 -0.02 -0.01 27 6 0.02 0.05 0.05 -0.12 -0.01 -0.02 0.01 -0.02 -0.01 28 6 -0.07 0.01 0.01 0.23 0.02 0.06 -0.01 -0.01 -0.01 29 6 0.02 -0.01 0.07 -0.12 -0.01 -0.02 0.01 0.01 -0.02 30 6 -0.05 -0.04 0.06 0.11 0.01 0.03 0.00 0.02 -0.02 31 6 0.03 -0.02 -0.04 -0.06 -0.01 -0.02 0.00 0.01 0.02 32 1 -0.00 -0.01 -0.09 0.00 -0.00 -0.01 0.01 -0.01 0.05 33 1 0.13 -0.01 -0.13 0.01 -0.00 -0.02 -0.19 0.02 0.07 34 1 0.11 0.10 0.13 0.01 0.02 0.03 0.27 0.27 0.36 35 1 0.04 0.06 0.06 0.01 0.01 0.01 0.15 0.13 0.17 36 1 0.19 0.23 -0.01 -0.02 0.03 0.00 -0.17 -0.04 0.02 37 1 0.13 -0.07 0.01 -0.58 -0.01 -0.14 0.04 0.01 0.02 38 1 -0.14 0.03 0.09 0.41 0.04 0.11 -0.02 -0.02 -0.04 39 1 0.05 0.05 0.06 -0.21 -0.01 -0.04 0.00 -0.02 -0.00 40 1 0.07 -0.00 0.06 -0.24 -0.02 -0.05 0.00 0.01 -0.01 41 1 -0.12 0.01 0.09 0.37 0.03 0.10 -0.02 -0.01 -0.05 42 1 -0.26 0.09 0.24 -0.05 0.01 0.03 -0.09 -0.10 -0.19 43 1 0.06 0.17 0.32 -0.01 0.02 0.04 -0.18 -0.07 -0.19 52 53 54 A A A Frequencies -- 786.5428 805.8481 812.6172 Red. masses -- 6.9888 1.7945 3.1559 Frc consts -- 2.5474 0.6866 1.2278 IR Inten -- 16.8748 75.4760 151.9582 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.03 0.01 -0.01 -0.00 0.00 0.02 0.00 2 9 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.02 3 9 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 0.04 0.03 0.03 4 8 0.00 0.04 0.02 -0.00 0.02 0.02 -0.00 -0.06 -0.06 5 1 0.01 0.04 -0.00 -0.00 0.02 0.00 0.01 -0.10 -0.07 6 7 -0.00 0.01 0.02 0.00 -0.00 -0.01 -0.02 0.01 0.05 7 7 -0.01 0.01 0.01 0.01 -0.01 -0.00 -0.02 0.04 0.01 8 7 0.03 -0.00 -0.02 -0.02 0.00 0.01 0.07 -0.01 -0.04 9 7 -0.02 0.15 0.04 -0.04 0.02 0.01 0.02 -0.08 -0.06 10 7 0.05 -0.07 -0.18 0.00 0.00 0.01 0.00 -0.00 -0.01 11 6 -0.00 0.01 0.02 0.00 -0.00 -0.01 -0.01 0.02 0.04 12 6 -0.00 -0.01 0.01 -0.00 0.00 -0.01 0.00 -0.01 0.04 13 6 0.01 -0.01 -0.08 0.01 0.03 0.04 -0.01 -0.09 -0.16 14 6 -0.01 0.01 -0.01 -0.00 0.00 -0.03 0.00 -0.01 0.12 15 6 0.00 0.01 -0.02 -0.01 0.02 0.00 0.05 -0.06 0.01 16 6 -0.00 -0.00 -0.01 -0.01 0.02 0.01 0.04 -0.05 -0.03 17 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 18 6 -0.00 -0.00 0.01 0.02 -0.01 0.00 -0.05 0.02 -0.01 19 6 0.01 -0.01 0.00 0.00 -0.02 0.01 -0.01 0.07 -0.03 20 6 -0.00 0.00 0.01 0.01 0.00 0.00 -0.04 -0.01 -0.01 21 6 -0.01 -0.13 0.04 -0.02 -0.05 -0.05 -0.01 0.18 0.15 22 6 -0.02 0.03 0.09 0.04 0.02 0.02 0.00 -0.08 -0.03 23 6 0.00 -0.10 -0.06 -0.16 -0.02 -0.04 -0.09 0.05 -0.01 24 6 0.05 -0.05 -0.13 0.11 -0.00 0.04 0.05 0.03 0.00 25 6 0.04 -0.07 -0.19 -0.05 -0.00 -0.01 -0.02 -0.00 -0.01 26 6 -0.02 0.32 -0.00 0.00 -0.01 -0.00 0.00 0.01 0.00 27 6 -0.02 0.25 -0.02 -0.03 -0.01 -0.01 -0.02 0.01 -0.00 28 6 -0.03 0.04 0.12 0.06 0.00 0.01 0.03 0.01 0.01 29 6 -0.02 -0.20 0.14 -0.04 0.01 -0.01 -0.02 -0.02 -0.00 30 6 -0.03 -0.22 0.19 -0.01 0.01 -0.01 -0.01 -0.02 0.01 31 6 0.03 -0.05 -0.13 -0.02 0.00 -0.00 -0.01 -0.01 -0.01 32 1 0.00 0.00 0.02 -0.00 0.01 -0.01 0.01 -0.02 0.02 33 1 -0.05 -0.00 0.03 0.05 -0.01 -0.01 -0.19 0.02 0.06 34 1 -0.08 -0.00 0.05 0.10 0.02 -0.04 -0.35 -0.05 0.15 35 1 0.05 0.00 -0.03 -0.02 0.01 0.05 0.05 -0.02 -0.15 36 1 -0.07 -0.13 0.04 0.19 -0.05 -0.04 -0.33 0.17 0.21 37 1 0.03 -0.02 0.05 0.84 0.00 0.21 0.50 0.07 0.14 38 1 -0.09 0.28 0.27 0.19 0.01 0.04 0.07 0.01 0.05 39 1 0.01 0.11 -0.14 0.07 -0.00 0.01 0.03 0.01 0.01 40 1 0.02 -0.18 -0.02 0.10 0.02 0.03 0.06 -0.01 -0.00 41 1 -0.08 0.05 0.42 0.23 0.02 0.04 0.11 -0.01 0.04 42 1 0.06 -0.03 -0.05 0.04 0.02 0.06 -0.09 -0.06 -0.23 43 1 -0.03 -0.05 -0.09 -0.02 -0.01 0.04 0.12 0.03 -0.15 55 56 57 A A A Frequencies -- 845.6238 848.1185 858.2628 Red. masses -- 1.4912 1.3471 2.1092 Frc consts -- 0.6283 0.5709 0.9154 IR Inten -- 52.4239 13.1488 687.6251 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.04 2 9 -0.01 -0.00 0.01 0.00 0.00 0.00 0.03 0.01 0.01 3 9 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.02 -0.02 -0.02 4 8 0.01 -0.01 -0.01 -0.00 -0.01 -0.00 -0.01 -0.07 -0.01 5 1 -0.00 0.02 0.05 0.00 -0.01 -0.00 -0.00 -0.11 -0.03 6 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 7 7 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 8 7 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 9 7 0.00 -0.01 -0.00 0.01 -0.00 0.00 -0.01 -0.03 -0.01 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 11 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.00 13 6 -0.04 -0.03 -0.01 0.01 0.00 -0.00 0.07 0.02 -0.01 14 6 0.02 -0.00 0.01 -0.01 0.00 0.00 -0.03 0.02 0.01 15 6 0.04 -0.01 -0.04 -0.00 0.01 -0.00 -0.03 0.05 -0.06 16 6 -0.13 -0.03 0.10 0.00 0.00 -0.00 0.00 0.01 -0.05 17 6 0.04 0.00 -0.03 -0.00 -0.00 0.00 -0.08 -0.02 0.05 18 6 0.01 0.02 -0.03 0.01 -0.00 0.00 0.15 -0.03 -0.07 19 6 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.01 -0.04 0.02 20 6 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.01 0.05 0.03 21 6 0.00 0.03 0.03 -0.01 0.01 -0.00 -0.04 0.05 0.01 22 6 -0.00 -0.03 0.01 0.00 -0.00 0.00 0.02 -0.02 0.02 23 6 -0.01 0.02 0.02 0.01 0.00 0.01 -0.02 0.05 0.10 24 6 -0.01 0.01 0.01 -0.04 -0.00 -0.01 -0.01 0.01 0.04 25 6 0.00 0.00 -0.00 0.06 0.00 0.01 -0.00 0.00 0.00 26 6 -0.00 0.01 -0.00 -0.11 -0.01 -0.03 0.01 0.02 -0.01 27 6 -0.00 0.01 -0.01 -0.09 -0.00 -0.02 0.01 0.03 -0.03 28 6 -0.00 0.00 0.00 0.03 0.00 0.01 -0.00 0.00 0.01 29 6 0.00 -0.02 0.00 0.04 -0.00 0.01 -0.00 -0.04 -0.00 30 6 0.00 -0.02 0.01 0.03 -0.00 0.01 -0.01 -0.03 0.01 31 6 0.00 -0.00 -0.00 -0.02 -0.00 -0.01 0.00 -0.00 -0.00 32 1 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 33 1 -0.08 0.01 -0.01 0.00 -0.00 0.00 0.05 -0.00 0.02 34 1 0.76 -0.03 -0.55 -0.02 0.00 0.02 -0.14 0.01 0.11 35 1 -0.16 0.03 0.14 -0.01 -0.00 0.02 -0.54 -0.01 0.65 36 1 -0.07 0.03 0.06 0.03 0.00 0.01 0.24 0.04 0.12 37 1 0.01 0.04 0.04 -0.01 0.01 0.03 -0.10 0.09 0.14 38 1 0.01 0.01 0.01 0.63 0.06 0.15 -0.06 0.02 -0.00 39 1 0.02 0.00 -0.02 0.60 0.05 0.14 -0.05 -0.00 -0.06 40 1 0.00 -0.02 -0.02 -0.27 -0.03 -0.07 0.06 -0.03 -0.02 41 1 -0.01 -0.01 0.01 -0.27 -0.02 -0.06 0.04 -0.03 0.02 42 1 -0.08 -0.02 -0.03 0.02 0.00 -0.00 0.11 0.01 -0.04 43 1 0.00 0.02 -0.00 0.01 -0.00 -0.00 0.07 0.01 -0.02 58 59 60 A A A Frequencies -- 862.2402 865.7334 872.0810 Red. masses -- 1.4912 2.3300 1.6370 Frc consts -- 0.6532 1.0289 0.7335 IR Inten -- 27.8614 224.9959 27.0011 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.00 -0.00 0.00 2 9 -0.00 0.00 0.01 0.01 0.02 0.03 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.03 -0.02 -0.03 0.00 0.00 0.00 4 8 -0.00 -0.02 -0.00 -0.02 -0.10 -0.01 0.00 0.01 0.00 5 1 0.00 -0.05 0.01 -0.01 -0.19 0.02 0.00 0.02 0.00 6 7 0.04 0.01 0.02 -0.01 0.00 -0.00 0.00 -0.00 -0.00 7 7 0.01 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 8 7 0.04 -0.00 0.01 -0.03 -0.00 -0.02 0.00 0.00 0.00 9 7 0.00 -0.01 -0.00 -0.01 -0.03 -0.01 0.02 0.00 0.01 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 11 6 -0.02 0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 -0.00 12 6 -0.18 -0.01 -0.04 0.06 -0.01 0.02 -0.00 0.00 -0.00 13 6 0.02 0.00 -0.02 0.13 0.07 -0.01 -0.01 -0.00 0.00 14 6 -0.02 0.01 -0.00 -0.09 0.04 0.00 0.01 -0.00 -0.00 15 6 -0.00 0.01 -0.01 -0.06 0.07 -0.06 0.00 -0.01 0.01 16 6 -0.01 0.01 0.01 -0.04 0.04 -0.01 0.00 -0.00 0.00 17 6 0.01 -0.00 -0.01 0.04 -0.01 -0.05 -0.00 0.00 0.00 18 6 -0.02 -0.01 0.03 -0.06 -0.05 0.12 -0.00 0.00 -0.00 19 6 0.01 -0.01 0.00 0.02 -0.05 0.02 -0.00 0.00 -0.00 20 6 0.01 0.00 -0.00 0.05 0.03 0.00 -0.00 -0.00 -0.00 21 6 -0.00 0.02 0.02 -0.04 0.05 0.01 0.00 -0.01 -0.00 22 6 -0.00 -0.01 -0.00 0.01 -0.01 0.00 -0.01 0.00 -0.00 23 6 -0.00 0.01 0.01 -0.01 0.03 0.06 0.04 -0.01 0.01 24 6 -0.00 0.00 0.01 -0.01 0.01 0.02 -0.08 -0.00 -0.02 25 6 0.00 0.00 0.00 0.01 0.00 0.01 0.12 0.01 0.03 26 6 0.00 0.01 -0.00 0.00 0.01 -0.01 -0.04 -0.00 -0.01 27 6 0.00 0.01 -0.01 0.01 0.02 -0.02 -0.02 -0.00 -0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.01 0.02 29 6 -0.00 -0.01 -0.00 -0.01 -0.02 -0.00 -0.11 -0.01 -0.03 30 6 -0.00 -0.01 0.00 -0.01 -0.02 0.00 -0.10 -0.01 -0.02 31 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.04 -0.00 -0.01 32 1 0.11 -0.00 0.03 -0.04 0.02 0.00 0.00 -0.00 -0.00 33 1 0.92 0.01 0.21 -0.29 -0.02 -0.06 0.00 0.00 0.00 34 1 0.08 0.01 -0.04 0.18 0.04 -0.06 -0.01 -0.00 0.00 35 1 0.13 0.00 -0.12 0.55 -0.00 -0.46 -0.02 0.00 0.01 36 1 -0.01 0.02 0.04 0.26 0.04 0.13 -0.02 -0.00 -0.02 37 1 -0.01 0.02 0.02 -0.10 0.06 0.07 -0.12 -0.01 -0.03 38 1 -0.01 0.00 0.00 -0.02 0.01 0.00 0.16 0.01 0.04 39 1 -0.00 0.00 -0.01 -0.02 0.00 -0.03 0.18 0.02 0.05 40 1 0.01 -0.01 -0.01 0.07 -0.01 -0.01 0.71 0.06 0.17 41 1 0.01 -0.01 0.01 0.06 -0.02 0.02 0.55 0.05 0.13 42 1 0.03 0.00 -0.02 0.28 0.03 -0.00 -0.02 -0.00 0.00 43 1 0.00 0.00 0.00 0.07 -0.04 -0.06 -0.01 0.00 0.00 61 62 63 A A A Frequencies -- 894.3783 896.4827 902.7955 Red. masses -- 3.0312 1.4208 2.2110 Frc consts -- 1.4286 0.6728 1.0617 IR Inten -- 245.1597 8.8927 23.2220 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.00 -0.09 0.00 -0.00 -0.01 0.01 -0.00 -0.03 2 9 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.02 -0.03 3 9 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 0.02 4 8 0.01 0.02 0.01 -0.00 0.00 0.00 0.02 0.11 0.01 5 1 -0.03 0.19 -0.03 -0.01 0.03 -0.00 0.05 -0.01 0.01 6 7 -0.00 -0.01 -0.03 0.03 -0.00 0.00 -0.00 0.00 0.02 7 7 -0.00 -0.01 -0.01 0.03 -0.00 0.01 0.00 0.03 -0.02 8 7 -0.03 0.01 0.03 0.00 0.00 0.01 0.02 -0.01 -0.01 9 7 0.01 -0.06 0.04 0.00 -0.01 0.00 -0.02 -0.04 -0.00 10 7 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.05 -0.01 -0.00 -0.17 -0.01 -0.05 0.00 0.01 0.00 12 6 0.01 0.02 -0.01 0.02 0.00 0.00 -0.01 -0.00 0.01 13 6 -0.09 -0.01 0.07 -0.01 0.01 0.01 -0.01 -0.08 -0.02 14 6 0.11 -0.03 -0.07 0.01 -0.00 -0.01 -0.01 -0.05 0.04 15 6 -0.03 0.01 0.02 -0.00 -0.00 0.00 0.04 -0.05 0.06 16 6 0.02 -0.01 -0.02 0.00 -0.00 -0.00 0.04 -0.03 0.03 17 6 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.02 0.01 0.01 18 6 -0.02 -0.00 0.03 -0.00 0.00 0.00 -0.05 0.05 -0.02 19 6 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.01 20 6 0.02 0.01 -0.01 0.00 0.00 -0.00 -0.01 -0.04 -0.02 21 6 0.12 0.01 -0.05 0.01 0.00 -0.01 -0.14 -0.02 -0.09 22 6 -0.04 0.01 -0.02 -0.00 0.00 -0.00 0.06 0.01 0.01 23 6 -0.06 0.07 0.20 -0.01 0.01 0.03 -0.01 0.04 0.08 24 6 -0.04 0.02 0.12 -0.00 0.00 0.01 -0.01 0.01 0.05 25 6 -0.01 0.02 0.04 -0.00 0.00 0.00 -0.01 0.01 0.02 26 6 0.00 0.05 -0.03 0.00 0.01 -0.00 0.00 0.02 -0.01 27 6 0.02 0.06 -0.08 0.00 0.01 -0.01 0.01 0.02 -0.03 28 6 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 29 6 0.01 -0.09 -0.01 0.00 -0.01 -0.00 0.01 -0.04 -0.00 30 6 0.00 -0.07 0.02 0.00 -0.01 0.00 0.00 -0.03 0.01 31 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 1 -0.23 -0.00 -0.07 0.94 0.04 0.24 -0.00 -0.03 -0.02 33 1 0.01 0.01 -0.03 -0.13 -0.00 -0.04 -0.01 0.01 0.02 34 1 -0.15 -0.01 0.08 -0.02 -0.00 0.01 -0.01 -0.03 0.03 35 1 0.18 -0.00 -0.18 0.02 0.00 -0.02 0.06 0.03 -0.15 36 1 -0.56 0.03 -0.27 -0.05 0.00 -0.03 0.87 -0.03 0.01 37 1 0.02 0.16 0.36 -0.00 0.02 0.04 -0.16 0.07 0.09 38 1 -0.02 0.05 0.01 -0.00 0.01 0.00 -0.01 0.02 0.00 39 1 0.02 0.00 -0.13 0.00 0.00 -0.02 -0.02 0.00 -0.06 40 1 0.02 -0.08 -0.09 0.00 -0.01 -0.01 0.01 -0.04 -0.04 41 1 0.00 -0.07 0.01 0.00 -0.01 0.00 -0.00 -0.03 0.00 42 1 -0.18 0.00 0.11 -0.01 0.00 0.03 -0.17 -0.02 -0.14 43 1 -0.09 0.03 0.10 -0.01 -0.01 0.00 0.11 0.08 0.02 64 65 66 A A A Frequencies -- 925.2924 939.9128 972.7501 Red. masses -- 3.9671 4.4942 6.5337 Frc consts -- 2.0011 2.3393 3.6426 IR Inten -- 722.1503 77.6389 11.9576 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.02 0.02 0.01 -0.07 0.00 -0.00 -0.00 2 9 -0.05 -0.03 -0.05 -0.04 -0.03 -0.05 -0.01 -0.00 -0.01 3 9 0.03 0.03 0.03 0.01 0.01 0.01 0.00 0.00 0.00 4 8 -0.03 -0.10 0.00 -0.02 -0.07 -0.01 -0.00 -0.00 0.00 5 1 -0.06 -0.03 0.09 -0.03 -0.04 -0.01 0.01 -0.07 -0.00 6 7 0.01 -0.00 -0.02 0.00 0.00 -0.01 -0.08 0.37 0.26 7 7 -0.00 -0.07 0.04 -0.00 -0.05 0.03 0.05 -0.13 -0.19 8 7 -0.01 0.03 -0.00 0.01 0.02 -0.01 -0.02 -0.16 0.04 9 7 -0.02 -0.12 0.07 0.01 0.18 -0.07 -0.00 0.00 0.01 10 7 0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 11 6 0.00 -0.00 0.01 0.00 0.00 0.01 0.07 0.11 -0.28 12 6 0.01 -0.02 -0.01 -0.00 -0.03 -0.01 -0.02 -0.14 0.17 13 6 0.01 0.19 -0.03 -0.01 0.13 -0.05 0.02 -0.02 0.06 14 6 -0.04 0.09 -0.14 -0.03 0.05 0.01 -0.04 0.02 -0.04 15 6 0.11 -0.10 0.11 0.08 -0.06 0.05 0.01 -0.01 0.01 16 6 0.07 -0.01 0.09 0.05 -0.08 0.07 0.01 -0.00 0.01 17 6 0.03 0.02 0.04 0.03 0.01 0.03 0.01 0.00 0.01 18 6 -0.04 0.07 -0.08 -0.05 0.10 -0.05 -0.01 0.01 -0.01 19 6 -0.00 0.05 -0.01 0.00 0.06 -0.01 0.00 0.00 -0.00 20 6 -0.04 -0.08 -0.01 -0.01 -0.03 0.00 -0.00 -0.01 -0.00 21 6 0.00 0.01 -0.01 -0.00 -0.00 0.01 0.03 -0.01 -0.00 22 6 0.00 -0.02 -0.02 -0.00 0.00 0.01 -0.01 0.00 -0.01 23 6 0.03 0.13 -0.12 -0.06 -0.21 0.28 -0.00 -0.00 0.01 24 6 -0.03 0.04 0.11 0.03 -0.02 -0.12 -0.00 0.00 0.01 25 6 -0.01 0.02 0.05 0.01 -0.02 -0.06 -0.00 0.00 0.00 26 6 0.00 0.04 -0.02 -0.00 -0.05 0.02 0.00 0.00 -0.00 27 6 0.01 0.06 -0.06 -0.00 -0.06 0.06 -0.00 0.00 -0.00 28 6 -0.00 0.00 0.01 0.00 -0.00 -0.02 0.00 -0.00 0.00 29 6 0.01 -0.08 -0.01 -0.01 0.08 0.01 0.00 -0.00 -0.00 30 6 0.00 -0.04 0.01 0.00 0.03 -0.01 0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 -0.05 0.08 0.04 -0.04 0.06 0.03 0.14 -0.16 -0.41 33 1 0.01 -0.04 -0.05 0.02 -0.04 -0.02 0.04 -0.44 -0.29 34 1 0.05 -0.01 0.09 0.05 -0.08 0.07 0.02 -0.00 0.02 35 1 -0.18 0.03 0.02 -0.07 0.09 -0.04 -0.02 0.01 0.00 36 1 0.12 0.00 0.05 0.03 -0.01 0.08 -0.12 -0.01 -0.03 37 1 0.04 0.04 -0.26 -0.14 -0.03 0.55 0.01 -0.00 0.01 38 1 0.01 0.05 -0.04 -0.01 -0.06 0.08 -0.00 0.00 -0.00 39 1 0.04 0.02 -0.09 -0.07 -0.02 0.08 0.01 0.00 -0.00 40 1 0.03 -0.08 -0.07 -0.03 0.08 0.06 0.00 -0.00 -0.00 41 1 -0.00 -0.04 0.02 -0.00 0.04 -0.01 -0.00 -0.00 -0.00 42 1 0.46 0.04 0.31 0.34 0.02 0.21 0.04 -0.01 -0.06 43 1 -0.38 -0.30 -0.14 -0.27 -0.23 -0.16 -0.05 0.03 0.15 67 68 69 A A A Frequencies -- 978.1531 995.1572 999.1786 Red. masses -- 1.3413 3.0664 1.3308 Frc consts -- 0.7561 1.7892 0.7828 IR Inten -- 0.8452 279.4804 0.2016 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 0.02 0.01 0.03 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 4 8 -0.00 -0.00 -0.00 0.01 -0.06 -0.01 -0.00 0.00 0.00 5 1 0.00 -0.00 -0.00 -0.12 0.56 0.03 0.00 -0.01 -0.00 6 7 0.00 -0.00 -0.00 -0.00 0.05 0.01 0.00 -0.00 -0.00 7 7 -0.00 -0.00 0.00 -0.00 -0.12 0.03 0.00 0.00 -0.00 8 7 0.00 0.00 -0.00 0.04 0.03 0.00 -0.00 -0.00 0.00 9 7 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 0.00 10 7 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 0.01 0.01 -0.03 -0.00 -0.00 0.00 12 6 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.00 -0.00 -0.00 13 6 -0.00 0.00 -0.00 -0.18 0.08 -0.07 0.00 -0.00 0.00 14 6 -0.00 -0.00 0.00 0.25 -0.03 0.13 -0.00 0.00 -0.00 15 6 0.00 0.00 -0.00 -0.03 0.04 -0.03 0.00 -0.00 0.00 16 6 0.00 -0.00 0.00 -0.04 -0.00 -0.06 0.00 -0.00 0.00 17 6 0.00 0.00 0.00 -0.03 -0.01 -0.03 0.00 0.00 0.00 18 6 -0.00 0.00 -0.00 0.02 -0.04 0.04 -0.00 0.00 -0.00 19 6 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.02 0.05 0.01 -0.00 -0.00 -0.00 21 6 -0.00 0.00 -0.00 -0.11 0.02 -0.01 0.00 -0.00 0.00 22 6 0.00 -0.00 -0.00 0.03 -0.00 0.02 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.01 0.01 0.02 -0.03 0.00 -0.00 0.00 24 6 0.01 0.00 0.00 -0.00 -0.01 -0.01 -0.02 -0.00 -0.00 25 6 -0.02 -0.00 -0.00 0.00 -0.00 -0.01 0.03 0.00 0.01 26 6 0.11 0.01 0.03 -0.00 0.00 0.00 0.00 0.00 -0.00 27 6 -0.12 -0.01 -0.03 -0.00 -0.01 0.01 -0.00 -0.00 0.00 28 6 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 29 6 0.01 0.00 0.00 0.00 0.01 0.00 0.11 0.01 0.03 30 6 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.12 -0.01 -0.03 31 6 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 32 1 -0.00 0.00 0.00 -0.03 0.10 0.00 0.00 -0.00 -0.00 33 1 0.00 0.00 0.00 0.04 -0.04 -0.03 -0.00 0.00 0.00 34 1 0.00 -0.00 0.00 -0.12 -0.00 -0.10 0.00 -0.00 0.00 35 1 0.00 0.00 -0.00 0.11 -0.02 -0.04 -0.00 0.00 0.00 36 1 0.01 0.00 0.00 0.36 0.01 0.06 -0.01 -0.00 -0.00 37 1 -0.03 -0.01 -0.01 -0.01 0.01 -0.05 -0.01 -0.00 -0.00 38 1 -0.63 -0.05 -0.14 0.00 0.00 -0.01 0.02 0.00 0.00 39 1 0.71 0.06 0.17 -0.00 -0.01 0.01 -0.03 -0.01 -0.01 40 1 -0.01 -0.00 -0.00 -0.02 0.01 0.00 -0.62 -0.05 -0.15 41 1 0.02 -0.00 0.00 0.02 0.00 0.00 0.72 0.05 0.17 42 1 0.00 -0.00 0.00 0.10 -0.04 0.31 -0.00 0.00 -0.00 43 1 -0.00 -0.00 -0.00 -0.27 -0.24 -0.26 0.00 0.00 0.00 70 71 72 A A A Frequencies -- 1021.6037 1025.8159 1033.2384 Red. masses -- 3.5722 4.1761 2.9529 Frc consts -- 2.1966 2.5892 1.8574 IR Inten -- 358.0495 1063.7799 4.5948 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.01 0.01 0.00 0.00 -0.02 0.00 -0.00 -0.00 2 9 -0.01 -0.01 -0.01 0.03 0.03 0.03 0.00 0.00 0.00 3 9 -0.02 -0.02 -0.02 0.04 0.04 0.03 0.00 0.00 0.00 4 8 -0.01 0.11 -0.00 0.00 0.09 0.00 0.00 0.01 0.00 5 1 0.08 -0.24 -0.11 0.05 -0.16 0.10 0.01 -0.02 0.01 6 7 0.00 0.03 -0.00 0.00 0.03 -0.01 0.00 0.01 -0.00 7 7 -0.01 -0.13 0.05 -0.01 -0.15 0.05 -0.00 -0.03 0.01 8 7 0.03 0.05 -0.01 0.01 0.05 -0.01 -0.00 0.01 0.00 9 7 0.01 -0.08 -0.03 0.00 -0.01 -0.02 -0.00 -0.02 0.02 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.02 11 6 0.01 0.00 -0.02 0.01 -0.00 -0.03 0.00 -0.00 -0.01 12 6 -0.01 0.03 0.00 -0.01 0.06 0.01 -0.00 0.02 0.00 13 6 0.04 0.07 -0.07 0.04 0.04 -0.05 0.01 -0.01 0.00 14 6 -0.14 -0.14 0.23 -0.10 -0.10 0.03 -0.01 -0.00 -0.03 15 6 -0.01 0.07 -0.08 0.07 -0.14 0.06 0.01 -0.02 0.01 16 6 0.02 -0.12 0.04 -0.07 0.25 -0.06 -0.00 0.02 -0.00 17 6 0.02 0.00 0.02 -0.05 -0.00 -0.05 -0.00 -0.00 -0.00 18 6 -0.01 0.09 -0.03 0.07 -0.21 0.06 0.00 -0.02 0.00 19 6 0.01 -0.03 0.01 -0.02 0.11 -0.03 -0.00 0.01 -0.00 20 6 0.02 0.06 0.03 -0.07 -0.11 -0.05 -0.01 -0.01 -0.01 21 6 0.08 -0.07 -0.05 0.02 0.00 0.02 -0.00 0.00 0.00 22 6 -0.01 0.09 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.01 23 6 0.00 0.06 -0.02 -0.01 -0.03 0.05 -0.00 0.03 0.01 24 6 -0.00 -0.03 0.02 0.00 0.02 -0.01 -0.00 -0.00 0.00 25 6 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.01 -0.01 -0.03 26 6 -0.00 0.01 -0.00 0.00 -0.03 0.01 -0.00 0.20 -0.05 27 6 0.00 -0.00 -0.00 -0.00 0.02 -0.01 -0.01 -0.18 0.09 28 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.03 29 6 -0.00 0.01 0.00 0.00 -0.03 0.00 -0.01 0.20 -0.05 30 6 0.00 -0.00 0.00 0.00 0.02 -0.01 -0.01 -0.18 0.09 31 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 32 1 -0.04 0.15 0.05 -0.03 0.17 0.05 -0.00 0.03 0.01 33 1 -0.01 0.06 0.03 -0.02 0.10 0.05 -0.01 0.04 0.02 34 1 0.13 -0.12 0.13 -0.11 0.27 -0.38 -0.01 0.02 -0.02 35 1 -0.02 0.22 0.07 -0.12 -0.52 0.01 -0.01 -0.05 -0.01 36 1 -0.25 -0.02 -0.58 -0.04 0.02 -0.17 0.01 0.00 0.01 37 1 0.03 0.08 -0.00 -0.03 0.01 0.11 -0.01 0.06 0.04 38 1 0.00 0.01 -0.01 -0.02 -0.04 0.07 0.06 0.25 -0.36 39 1 0.00 -0.01 -0.01 -0.01 0.06 0.02 0.06 -0.43 -0.10 40 1 0.00 0.01 0.01 -0.01 -0.03 0.03 0.07 0.26 -0.35 41 1 0.00 -0.02 -0.01 -0.01 0.06 0.02 0.05 -0.45 -0.11 42 1 0.17 0.01 0.13 0.06 0.02 0.09 -0.02 0.00 -0.01 43 1 0.08 -0.16 -0.29 0.03 -0.13 -0.19 0.02 0.01 0.01 73 74 75 A A A Frequencies -- 1035.2723 1092.1730 1148.4351 Red. masses -- 3.9806 2.3443 1.4016 Frc consts -- 2.5137 1.6476 1.0891 IR Inten -- 71.7112 43.2777 10.6492 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 2 9 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.01 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 -0.00 0.02 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 5 1 -0.01 0.07 0.01 -0.01 0.03 0.01 0.00 -0.01 0.00 6 7 -0.01 -0.06 0.04 0.00 0.00 -0.00 0.00 -0.00 -0.00 7 7 0.01 0.30 -0.08 0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 0.01 -0.05 -0.02 -0.01 -0.00 0.00 0.00 -0.00 0.00 9 7 0.01 -0.04 -0.02 -0.01 -0.13 0.05 0.00 0.03 -0.01 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 11 6 -0.02 0.04 0.09 0.00 -0.00 -0.00 0.00 0.00 -0.00 12 6 0.02 -0.27 -0.03 0.00 0.01 0.00 -0.00 0.00 0.00 13 6 -0.03 0.13 0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.00 14 6 -0.02 -0.06 0.14 0.01 0.01 -0.07 -0.00 0.01 0.01 15 6 0.02 -0.03 -0.01 0.00 -0.01 0.01 0.00 -0.00 0.00 16 6 -0.03 0.06 -0.02 0.00 0.01 0.00 -0.00 0.00 -0.00 17 6 -0.02 0.00 -0.02 0.00 -0.00 0.00 0.00 0.00 0.00 18 6 0.03 -0.06 0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 19 6 -0.01 0.03 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 20 6 -0.02 -0.02 -0.01 0.00 -0.01 -0.00 0.00 0.00 0.00 21 6 0.04 -0.04 -0.03 -0.01 -0.02 0.02 0.00 0.00 -0.01 22 6 -0.01 0.05 -0.01 -0.02 0.05 0.07 0.01 -0.02 -0.02 23 6 -0.00 0.02 0.01 0.01 0.13 -0.03 0.00 -0.01 -0.01 24 6 -0.00 -0.01 0.00 0.02 -0.09 -0.08 -0.00 -0.01 0.01 25 6 0.00 -0.00 -0.00 0.04 -0.08 -0.15 -0.01 -0.04 0.06 26 6 -0.00 0.02 -0.00 0.00 -0.03 0.01 -0.02 0.06 0.05 27 6 -0.00 -0.02 0.01 -0.01 -0.02 0.04 0.02 0.02 -0.08 28 6 0.00 -0.00 -0.00 -0.00 -0.01 0.02 -0.00 -0.05 0.02 29 6 -0.00 0.02 -0.00 -0.02 0.08 0.05 -0.02 0.04 0.05 30 6 -0.00 -0.02 0.01 0.01 0.05 -0.04 0.02 0.00 -0.07 31 6 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 -0.00 32 1 0.01 -0.31 -0.07 0.00 -0.00 -0.00 -0.00 0.00 -0.00 33 1 0.05 -0.43 -0.23 -0.00 0.01 0.00 -0.00 0.00 0.00 34 1 -0.04 0.06 -0.14 -0.00 0.01 0.01 -0.01 0.00 -0.02 35 1 -0.04 -0.14 0.03 -0.00 -0.02 -0.02 -0.00 -0.01 -0.00 36 1 -0.07 -0.01 -0.34 0.01 -0.02 0.01 -0.01 0.00 0.02 37 1 -0.00 0.05 0.05 -0.15 0.59 0.55 -0.01 -0.00 -0.00 38 1 0.00 0.02 -0.02 -0.09 -0.09 0.30 -0.08 0.02 0.35 39 1 0.01 -0.04 -0.01 -0.00 -0.03 0.05 0.10 -0.28 -0.34 40 1 0.01 0.02 -0.03 -0.06 0.05 0.23 -0.12 -0.04 0.51 41 1 0.00 -0.04 -0.01 -0.02 0.16 0.03 0.13 -0.41 -0.41 42 1 0.25 0.03 0.26 -0.02 0.00 -0.02 0.01 -0.00 -0.01 43 1 -0.25 -0.16 -0.07 -0.02 0.02 0.05 -0.00 0.00 -0.00 76 77 78 A A A Frequencies -- 1161.4655 1166.7003 1170.0824 Red. masses -- 2.2510 1.9396 2.2811 Frc consts -- 1.7891 1.5556 1.8401 IR Inten -- 61.9913 63.6341 248.5117 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.02 -0.02 -0.02 3 9 0.00 -0.00 0.00 0.00 0.00 0.00 -0.05 -0.04 -0.05 4 8 0.00 -0.07 -0.01 0.00 -0.01 -0.00 -0.00 0.02 0.00 5 1 -0.05 0.17 0.03 -0.01 0.02 0.00 0.02 -0.08 0.05 6 7 0.00 0.00 -0.03 0.01 -0.12 -0.01 0.00 -0.00 0.00 7 7 0.00 0.03 -0.03 0.01 0.00 -0.03 -0.00 -0.00 0.00 8 7 -0.01 -0.10 0.08 0.01 -0.03 -0.05 -0.00 0.01 -0.01 9 7 0.01 -0.03 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 0.01 -0.03 -0.01 0.02 0.19 -0.10 -0.00 0.00 0.00 12 6 -0.01 0.14 0.01 -0.02 -0.09 0.08 0.00 -0.02 0.00 13 6 -0.02 -0.04 -0.03 -0.01 -0.00 0.04 0.01 0.01 0.01 14 6 -0.03 0.15 0.13 0.00 0.03 0.01 -0.02 -0.04 -0.04 15 6 0.04 -0.01 0.02 0.00 0.00 0.00 0.04 -0.00 0.05 16 6 -0.02 0.00 -0.01 -0.00 0.00 -0.00 -0.03 -0.05 -0.03 17 6 0.01 0.02 0.01 0.00 0.00 0.00 0.05 0.04 0.06 18 6 0.01 -0.02 0.01 0.00 -0.00 0.00 -0.05 -0.01 -0.06 19 6 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.02 0.04 0.01 20 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.17 0.12 0.17 21 6 0.02 -0.08 -0.05 0.00 -0.01 -0.01 0.00 0.01 -0.00 22 6 -0.00 0.06 -0.01 -0.00 0.01 -0.00 0.00 0.01 -0.01 23 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 24 6 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.01 0.00 25 6 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 26 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 27 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 28 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 29 6 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 32 1 0.02 -0.12 -0.06 -0.05 0.65 0.09 -0.00 0.01 0.00 33 1 -0.03 0.22 0.11 -0.14 0.24 0.63 0.00 -0.02 -0.00 34 1 -0.16 0.01 -0.27 -0.02 0.00 -0.03 -0.37 -0.03 -0.53 35 1 -0.03 -0.11 -0.02 0.01 0.00 0.01 -0.25 -0.53 -0.26 36 1 0.01 -0.06 -0.28 -0.00 -0.01 -0.03 -0.04 -0.01 0.19 37 1 -0.01 0.02 0.04 -0.00 0.01 0.01 0.01 -0.01 -0.04 38 1 0.00 0.00 -0.02 0.00 0.00 -0.00 0.01 0.00 -0.04 39 1 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.01 0.02 0.02 40 1 0.01 -0.00 -0.04 0.00 -0.00 -0.01 0.00 -0.00 -0.00 41 1 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.01 0.01 42 1 0.42 -0.08 -0.51 -0.00 0.00 0.01 0.01 0.01 0.05 43 1 -0.26 0.08 0.25 -0.04 0.03 0.10 0.03 0.01 -0.01 79 80 81 A A A Frequencies -- 1207.8626 1211.0249 1229.9363 Red. masses -- 1.4179 1.7618 2.4725 Frc consts -- 1.2188 1.5223 2.2037 IR Inten -- 4.8499 13.3155 103.8699 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 2 9 0.00 0.00 0.00 0.03 0.02 0.03 0.01 0.01 0.01 3 9 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.00 -0.00 -0.00 4 8 0.00 0.00 0.00 0.01 0.01 -0.00 -0.00 0.01 0.00 5 1 -0.00 0.01 -0.00 -0.02 0.16 -0.05 0.01 -0.02 0.01 6 7 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 -0.01 7 7 -0.00 -0.00 0.00 0.00 0.02 -0.01 -0.00 0.01 0.00 8 7 -0.00 0.00 -0.00 -0.01 -0.04 0.02 -0.00 -0.03 0.01 9 7 0.00 -0.01 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 10 7 -0.01 0.02 0.05 0.00 -0.00 -0.00 0.02 -0.03 -0.08 11 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.01 12 6 0.00 -0.00 -0.00 -0.00 0.03 0.01 -0.00 0.01 0.01 13 6 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.02 -0.00 14 6 0.00 -0.00 -0.01 0.01 -0.04 0.01 -0.00 -0.04 -0.03 15 6 -0.00 -0.00 -0.00 -0.05 -0.04 -0.06 0.03 -0.01 0.03 16 6 0.00 0.00 -0.00 0.00 0.03 -0.01 -0.00 -0.01 -0.00 17 6 -0.00 -0.00 -0.00 -0.06 -0.03 -0.06 -0.02 -0.03 -0.02 18 6 -0.00 0.00 -0.00 -0.07 0.01 -0.07 0.00 -0.01 0.00 19 6 0.00 0.00 0.00 0.06 0.09 0.05 -0.02 0.01 -0.02 20 6 0.00 -0.00 0.00 0.07 -0.07 0.09 0.00 0.03 0.00 21 6 -0.00 -0.01 0.01 -0.00 0.01 0.01 -0.00 0.02 0.01 22 6 -0.00 0.02 0.01 -0.00 -0.01 0.01 -0.01 -0.02 0.03 23 6 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.02 0.05 0.06 24 6 0.01 -0.01 -0.03 -0.00 0.00 0.00 -0.00 0.02 0.02 25 6 -0.00 0.01 0.01 0.00 -0.00 -0.01 0.02 -0.02 -0.08 26 6 0.00 0.04 -0.03 0.00 -0.00 -0.00 0.03 -0.07 -0.08 27 6 -0.01 0.03 0.02 -0.00 -0.00 0.00 -0.02 0.02 0.08 28 6 0.04 -0.05 -0.14 -0.00 0.00 0.01 -0.06 0.09 0.22 29 6 -0.00 -0.03 0.02 -0.00 0.00 0.00 -0.02 0.03 0.08 30 6 -0.00 -0.05 0.02 0.00 0.00 -0.00 0.02 -0.01 -0.10 31 6 -0.01 0.01 0.02 0.00 -0.00 -0.00 0.01 -0.01 -0.03 32 1 0.00 -0.00 -0.00 0.01 -0.02 -0.02 0.01 -0.07 -0.04 33 1 -0.00 0.00 0.00 -0.02 0.08 0.08 -0.02 0.07 0.09 34 1 0.02 0.00 0.02 0.44 0.00 0.63 -0.05 -0.01 -0.07 35 1 -0.00 0.00 -0.00 -0.25 -0.38 -0.20 0.09 0.21 0.07 36 1 -0.00 -0.01 0.02 -0.00 0.02 -0.01 0.02 0.03 -0.09 37 1 -0.02 0.07 0.09 0.01 -0.03 -0.04 0.08 -0.22 -0.30 38 1 0.07 0.09 -0.34 0.00 -0.00 0.00 0.11 -0.02 -0.48 39 1 -0.14 0.51 0.40 0.00 -0.01 -0.01 -0.06 0.14 0.19 40 1 -0.11 -0.12 0.51 -0.00 0.00 0.00 -0.04 0.02 0.18 41 1 0.05 -0.26 -0.14 0.00 -0.00 -0.01 0.12 -0.34 -0.38 42 1 -0.00 0.00 0.00 0.17 -0.02 -0.10 0.10 -0.00 -0.04 43 1 -0.00 0.00 0.00 -0.10 0.00 0.07 -0.10 -0.01 0.05 82 83 84 A A A Frequencies -- 1232.9944 1237.2441 1242.0428 Red. masses -- 2.7085 1.6650 2.5823 Frc consts -- 2.4260 1.5017 2.3471 IR Inten -- 69.7811 67.9840 127.0484 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 2 9 0.06 0.06 0.07 -0.02 -0.01 -0.02 0.01 0.01 0.02 3 9 -0.02 -0.02 -0.02 0.01 0.00 0.01 -0.00 0.00 -0.00 4 8 -0.01 0.03 0.00 0.00 0.01 0.00 -0.00 -0.03 -0.00 5 1 0.03 -0.13 0.02 -0.00 0.02 0.00 -0.00 -0.02 -0.01 6 7 0.01 0.02 -0.03 0.01 0.09 -0.07 -0.00 0.05 -0.00 7 7 -0.00 0.02 0.01 -0.02 0.02 0.08 -0.01 -0.03 0.05 8 7 -0.00 -0.04 -0.00 0.02 -0.05 -0.09 0.03 0.05 -0.09 9 7 0.00 0.00 -0.00 -0.00 0.01 0.00 0.01 -0.06 -0.04 10 7 -0.01 0.01 0.02 -0.00 0.00 0.01 0.01 -0.01 -0.03 11 6 0.00 -0.01 -0.01 0.01 -0.04 -0.02 -0.00 -0.02 0.01 12 6 -0.00 0.01 0.01 -0.01 -0.04 0.01 0.00 -0.06 -0.01 13 6 -0.00 0.03 0.00 -0.01 0.03 0.05 -0.01 -0.03 0.04 14 6 -0.02 -0.05 -0.03 0.01 -0.04 -0.01 -0.01 0.12 0.04 15 6 0.11 -0.04 0.11 -0.02 0.01 -0.02 0.01 -0.00 0.01 16 6 -0.03 -0.05 -0.03 0.01 0.01 0.01 -0.02 -0.00 -0.02 17 6 -0.12 -0.15 -0.14 0.03 0.04 0.04 -0.03 -0.03 -0.03 18 6 -0.03 -0.03 -0.03 0.01 0.00 0.01 -0.01 0.00 -0.02 19 6 -0.04 0.08 -0.05 0.00 -0.03 0.00 0.01 0.03 0.01 20 6 0.07 0.08 0.07 -0.02 -0.00 -0.02 0.02 -0.03 0.02 21 6 -0.00 0.01 0.01 -0.00 0.02 0.01 -0.00 -0.09 0.00 22 6 0.00 0.00 -0.01 -0.00 -0.03 0.01 0.01 0.14 -0.02 23 6 0.00 -0.01 -0.01 -0.00 0.01 0.01 0.02 -0.08 -0.06 24 6 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.01 0.02 -0.06 25 6 -0.00 0.00 0.02 0.00 -0.01 -0.02 -0.03 0.08 0.12 26 6 -0.01 0.02 0.03 -0.00 0.01 0.01 0.01 -0.03 -0.01 27 6 0.01 -0.01 -0.02 0.00 -0.00 -0.00 0.00 0.02 -0.01 28 6 0.02 -0.02 -0.06 0.01 -0.01 -0.03 -0.03 0.04 0.10 29 6 0.01 -0.01 -0.02 0.00 0.00 -0.00 0.00 -0.04 0.00 30 6 -0.01 0.00 0.03 -0.00 -0.00 0.01 0.00 0.01 -0.00 31 6 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.01 32 1 0.03 -0.16 -0.07 0.09 -0.57 -0.25 0.02 -0.20 -0.06 33 1 -0.05 0.12 0.18 -0.14 0.34 0.60 -0.02 0.03 0.14 34 1 -0.05 -0.06 -0.07 -0.02 0.01 -0.03 0.06 -0.01 0.08 35 1 0.25 0.71 0.22 -0.02 -0.09 -0.02 -0.04 -0.03 -0.02 36 1 -0.02 -0.01 0.10 0.02 0.03 -0.07 -0.07 -0.13 0.27 37 1 -0.01 0.03 0.04 0.01 -0.04 -0.06 -0.11 0.28 0.43 38 1 -0.03 0.00 0.15 -0.02 -0.00 0.08 0.05 0.01 -0.27 39 1 0.02 -0.05 -0.06 0.00 -0.01 -0.00 0.01 -0.01 -0.04 40 1 0.01 -0.00 -0.05 -0.01 -0.00 0.03 0.06 -0.00 -0.23 41 1 -0.04 0.11 0.12 -0.02 0.05 0.05 0.08 -0.29 -0.24 42 1 0.15 0.00 -0.05 0.05 0.02 0.04 -0.25 0.02 0.13 43 1 -0.12 -0.02 0.06 -0.06 -0.02 0.04 0.21 0.04 -0.08 85 86 87 A A A Frequencies -- 1258.5778 1267.3665 1300.5130 Red. masses -- 2.5806 4.0640 1.5542 Frc consts -- 2.4084 3.8460 1.5488 IR Inten -- 31.4706 263.1397 73.2012 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 -0.01 0.00 -0.00 -0.01 -0.00 0.01 0.00 2 9 0.01 0.01 0.02 -0.01 -0.01 -0.02 0.00 0.00 0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 4 8 -0.00 -0.04 -0.00 0.03 0.03 0.01 0.06 -0.03 0.00 5 1 -0.00 -0.03 -0.02 -0.06 0.42 0.03 -0.13 0.81 0.05 6 7 -0.01 0.02 0.02 0.00 -0.02 -0.00 -0.01 0.01 0.02 7 7 -0.01 -0.03 0.03 0.01 0.02 -0.03 -0.00 -0.02 0.01 8 7 0.02 0.08 -0.08 -0.02 -0.05 0.04 0.01 0.04 -0.06 9 7 0.01 -0.05 -0.02 0.04 -0.16 -0.13 -0.00 0.01 0.01 10 7 -0.00 0.01 0.01 -0.00 0.01 0.01 0.00 -0.00 -0.00 11 6 -0.00 -0.01 0.02 0.00 0.01 -0.00 -0.01 -0.01 0.02 12 6 0.01 -0.06 -0.02 -0.00 0.04 0.01 0.00 -0.02 -0.01 13 6 -0.01 -0.05 0.03 0.03 0.02 -0.02 0.02 -0.03 0.03 14 6 -0.01 0.17 0.04 -0.02 -0.15 -0.12 -0.13 -0.00 -0.03 15 6 0.03 -0.00 0.03 -0.03 -0.00 -0.03 0.01 -0.02 0.01 16 6 -0.02 -0.00 -0.02 0.02 0.00 0.03 0.01 -0.01 0.02 17 6 -0.03 -0.04 -0.04 0.03 0.04 0.03 -0.01 -0.00 -0.01 18 6 -0.02 0.00 -0.02 0.01 -0.01 0.01 -0.02 -0.02 -0.02 19 6 0.01 0.04 0.01 -0.01 -0.04 -0.01 0.01 0.01 0.01 20 6 0.02 -0.04 0.03 -0.02 0.05 -0.03 0.01 0.03 0.01 21 6 0.01 -0.07 -0.02 -0.05 -0.05 0.15 0.01 0.03 0.03 22 6 -0.01 0.08 0.02 -0.03 0.22 0.11 -0.01 -0.07 0.01 23 6 -0.03 0.06 0.10 -0.01 -0.07 0.04 0.00 -0.02 -0.02 24 6 -0.02 0.07 0.05 0.01 0.18 -0.07 0.00 0.01 -0.02 25 6 0.04 -0.03 -0.14 -0.01 0.11 -0.02 -0.00 0.01 0.01 26 6 -0.01 0.01 0.02 -0.01 -0.02 0.07 0.00 -0.00 -0.00 27 6 -0.00 -0.02 0.02 0.01 -0.03 -0.03 -0.00 0.00 -0.00 28 6 0.01 -0.00 -0.06 0.01 0.03 -0.05 -0.00 -0.00 0.00 29 6 -0.01 0.04 0.02 -0.00 -0.03 0.02 0.00 -0.00 -0.00 30 6 0.01 -0.03 -0.02 0.00 -0.05 0.01 -0.00 0.00 0.00 31 6 -0.00 0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 32 1 -0.00 -0.04 0.01 -0.01 0.08 0.03 -0.02 0.06 0.06 33 1 0.02 -0.06 -0.02 0.00 0.01 -0.04 0.01 -0.04 -0.03 34 1 0.02 -0.01 0.02 -0.02 0.00 -0.00 -0.04 -0.01 -0.05 35 1 -0.04 -0.05 -0.04 0.05 0.11 0.07 0.01 0.09 0.03 36 1 0.00 -0.07 -0.11 -0.05 -0.07 0.36 0.11 0.09 -0.45 37 1 0.14 -0.43 -0.55 0.06 -0.29 -0.22 -0.02 0.05 0.08 38 1 -0.06 -0.05 0.30 -0.07 -0.07 0.35 -0.00 -0.00 -0.00 39 1 -0.01 -0.00 0.04 0.02 -0.07 -0.06 -0.00 0.01 0.00 40 1 -0.06 0.00 0.23 0.01 -0.02 -0.05 0.01 0.00 -0.03 41 1 -0.03 0.12 0.10 0.04 -0.19 -0.10 0.01 -0.03 -0.02 42 1 -0.27 0.01 0.09 0.15 0.00 -0.07 -0.03 -0.00 -0.07 43 1 0.22 0.07 -0.06 -0.14 -0.05 0.05 0.10 0.04 0.03 88 89 90 A A A Frequencies -- 1315.5486 1321.5179 1328.6210 Red. masses -- 2.8260 1.8370 3.1998 Frc consts -- 2.8817 1.8902 3.3280 IR Inten -- 26.5514 48.3668 694.6948 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.01 2 9 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 3 9 -0.00 -0.00 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 4 8 -0.02 0.01 0.00 0.03 -0.01 -0.01 0.00 0.00 -0.01 5 1 0.04 -0.23 -0.01 -0.07 0.43 0.02 -0.00 0.02 0.01 6 7 0.01 0.17 -0.06 0.00 0.03 -0.01 0.01 0.02 -0.02 7 7 0.04 -0.02 -0.18 0.01 -0.00 -0.03 0.01 0.01 -0.02 8 7 0.02 -0.03 -0.08 0.00 -0.01 -0.01 0.00 -0.02 0.02 9 7 0.01 -0.00 -0.02 -0.00 0.02 -0.00 -0.06 -0.03 0.23 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.05 -0.16 0.21 -0.01 -0.02 0.03 -0.00 -0.01 0.01 12 6 -0.01 -0.03 0.04 -0.00 -0.00 0.01 -0.01 -0.00 0.02 13 6 -0.01 0.01 0.04 0.02 0.00 0.00 -0.02 0.01 0.00 14 6 0.04 0.00 -0.01 -0.07 -0.04 0.04 -0.01 -0.02 0.06 15 6 0.00 0.01 0.00 -0.01 -0.05 -0.02 -0.01 -0.01 -0.01 16 6 -0.01 -0.00 -0.01 0.02 0.01 0.03 0.01 -0.01 0.01 17 6 0.00 -0.00 0.00 0.00 0.03 0.00 -0.00 0.03 -0.01 18 6 0.00 0.01 0.00 0.01 -0.02 0.01 -0.01 -0.02 -0.01 19 6 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.01 0.01 20 6 0.00 -0.01 0.00 -0.02 0.02 -0.02 0.00 0.03 0.00 21 6 -0.01 0.01 0.02 0.02 -0.04 -0.05 0.02 -0.00 -0.07 22 6 -0.01 -0.01 0.03 0.03 0.08 -0.10 0.05 -0.05 -0.19 23 6 0.00 -0.00 -0.01 -0.01 0.05 0.04 0.01 -0.08 -0.02 24 6 0.00 -0.00 -0.01 -0.01 -0.07 0.05 -0.00 0.19 -0.00 25 6 -0.00 0.02 0.01 0.01 -0.11 0.02 0.02 0.08 -0.12 26 6 -0.00 -0.00 0.01 0.01 0.02 -0.03 0.01 -0.01 -0.05 27 6 0.00 -0.00 -0.01 -0.01 0.04 0.02 -0.00 -0.03 0.02 28 6 0.00 0.01 -0.00 -0.00 -0.03 0.02 -0.00 -0.05 0.02 29 6 -0.00 -0.01 0.00 0.01 0.03 -0.03 -0.01 0.02 0.02 30 6 -0.00 -0.00 0.00 -0.00 0.03 -0.00 -0.00 -0.01 0.01 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 32 1 -0.15 0.56 0.55 -0.02 0.07 0.08 -0.01 0.05 0.04 33 1 -0.05 0.09 0.24 -0.02 0.04 0.07 -0.01 0.02 0.05 34 1 0.00 -0.00 0.00 0.02 0.01 0.03 0.02 -0.01 0.02 35 1 -0.01 -0.03 -0.02 0.04 0.08 0.05 -0.00 0.04 0.04 36 1 0.04 0.03 -0.16 -0.18 -0.13 0.73 -0.06 -0.04 0.26 37 1 -0.00 0.01 0.01 0.02 -0.03 -0.08 -0.04 0.02 0.14 38 1 -0.00 -0.00 0.00 0.04 0.05 -0.18 -0.12 -0.12 0.56 39 1 0.00 -0.00 -0.01 0.02 -0.05 -0.05 -0.08 0.26 0.26 40 1 0.01 -0.00 -0.02 -0.03 -0.00 0.13 0.05 0.06 -0.21 41 1 0.00 -0.02 -0.01 -0.04 0.18 0.12 0.07 -0.27 -0.20 42 1 0.03 0.00 0.01 -0.01 0.01 -0.01 0.09 -0.02 0.00 43 1 -0.17 0.03 0.19 0.01 -0.03 -0.02 0.14 -0.01 -0.14 91 92 93 A A A Frequencies -- 1341.0764 1355.0494 1361.3588 Red. masses -- 2.9638 4.5963 2.5667 Frc consts -- 3.1405 4.9724 2.8027 IR Inten -- 8.5737 18.4543 65.7077 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 9 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 4 8 0.00 -0.00 -0.00 -0.03 0.02 -0.01 -0.00 -0.01 0.00 5 1 -0.01 0.05 0.01 0.05 -0.35 -0.04 0.00 -0.04 0.00 6 7 0.00 0.01 -0.01 -0.03 -0.03 0.10 0.03 0.03 -0.13 7 7 0.00 0.00 -0.01 -0.01 -0.04 0.03 0.01 0.05 -0.03 8 7 0.00 -0.01 0.01 0.02 0.06 -0.12 -0.02 -0.05 0.15 9 7 -0.02 0.01 0.08 0.00 -0.00 -0.01 0.01 -0.02 -0.02 10 7 0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 -0.00 0.03 0.01 0.01 -0.04 -0.03 12 6 -0.00 -0.00 0.01 0.02 0.01 -0.09 -0.03 -0.02 0.11 13 6 -0.01 0.00 -0.00 0.01 -0.02 0.03 -0.02 0.00 -0.05 14 6 -0.02 -0.00 0.03 0.07 0.03 0.03 -0.00 0.07 -0.03 15 6 -0.00 -0.01 -0.00 -0.03 -0.22 -0.02 -0.00 -0.07 0.01 16 6 0.01 -0.00 0.01 0.09 -0.05 0.11 0.03 -0.03 0.04 17 6 -0.00 0.01 -0.01 -0.09 0.23 -0.10 -0.04 0.09 -0.05 18 6 -0.00 -0.01 -0.00 -0.03 -0.18 -0.03 -0.02 -0.07 -0.02 19 6 0.00 -0.00 0.01 0.09 -0.03 0.11 0.05 -0.01 0.06 20 6 -0.00 0.01 -0.00 -0.04 0.25 -0.07 -0.01 0.10 -0.02 21 6 0.01 0.00 -0.04 -0.00 -0.01 -0.00 -0.01 -0.01 0.03 22 6 0.02 -0.03 -0.06 -0.00 0.00 0.01 -0.01 -0.00 0.03 23 6 0.01 -0.02 -0.02 -0.00 0.00 -0.00 -0.00 -0.02 0.00 24 6 0.00 0.02 -0.00 0.00 -0.01 -0.00 0.00 0.04 -0.02 25 6 0.00 0.10 -0.04 -0.00 0.00 0.00 -0.00 -0.06 0.03 26 6 -0.02 -0.05 0.12 -0.00 0.00 0.00 0.00 0.00 -0.02 27 6 0.01 -0.10 -0.02 0.00 -0.00 -0.00 -0.01 0.04 0.02 28 6 -0.00 0.28 -0.09 0.00 -0.00 -0.00 -0.00 -0.02 0.01 29 6 -0.02 -0.05 0.08 -0.00 -0.00 0.00 0.01 0.01 -0.04 30 6 0.03 -0.13 -0.08 -0.00 0.00 0.00 -0.00 0.02 0.01 31 6 0.00 -0.03 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 32 1 -0.00 0.01 0.01 0.01 -0.03 -0.00 -0.01 0.03 -0.01 33 1 -0.01 0.01 0.02 0.03 -0.01 -0.13 -0.03 -0.03 0.13 34 1 0.00 -0.00 0.00 0.12 -0.06 0.13 0.01 -0.03 0.01 35 1 0.00 0.02 0.02 0.05 0.04 0.06 0.00 0.00 0.01 36 1 -0.03 -0.01 0.12 0.03 -0.01 -0.05 0.08 0.03 -0.27 37 1 -0.03 0.09 0.13 0.00 -0.00 -0.01 -0.00 -0.02 0.01 38 1 0.08 0.03 -0.38 -0.00 -0.00 0.01 0.03 0.02 -0.12 39 1 0.09 -0.39 -0.24 -0.00 0.01 0.01 0.03 -0.10 -0.09 40 1 -0.11 -0.13 0.50 0.00 0.00 -0.02 -0.03 -0.02 0.12 41 1 -0.08 0.26 0.24 0.00 -0.01 -0.01 -0.02 0.07 0.06 42 1 0.02 -0.00 0.01 0.05 0.00 -0.17 -0.16 -0.00 0.27 43 1 0.06 -0.01 -0.06 -0.45 0.08 0.49 0.54 -0.06 -0.56 94 95 96 A A A Frequencies -- 1364.9256 1379.2600 1409.9875 Red. masses -- 2.8603 1.4635 3.3175 Frc consts -- 3.1396 1.6404 3.8859 IR Inten -- 670.0074 27.9462 3.8830 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 2 9 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 4 8 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.00 0.01 -0.00 5 1 0.03 -0.17 0.00 0.01 -0.08 -0.00 0.00 0.00 -0.01 6 7 -0.01 -0.02 0.05 -0.01 -0.01 0.02 0.03 0.03 -0.13 7 7 -0.00 -0.01 0.01 -0.00 0.00 0.01 -0.04 0.08 0.14 8 7 0.02 0.01 -0.07 0.03 0.00 -0.05 0.00 0.13 -0.04 9 7 -0.01 -0.08 0.07 0.01 0.02 -0.02 -0.00 0.00 0.01 10 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 -0.00 0.01 0.01 -0.00 -0.00 0.01 0.05 -0.16 -0.16 12 6 0.01 0.02 -0.03 0.00 0.01 -0.00 -0.05 -0.08 0.21 13 6 -0.04 0.01 0.05 -0.13 0.01 0.10 0.01 -0.03 0.00 14 6 0.04 -0.03 -0.02 0.01 -0.01 -0.04 -0.00 -0.02 0.01 15 6 0.00 0.05 0.00 -0.01 -0.03 -0.01 0.04 -0.00 0.04 16 6 -0.02 -0.01 -0.02 0.01 0.01 0.01 -0.03 -0.03 -0.04 17 6 0.01 -0.02 0.02 0.01 0.01 0.01 -0.02 0.03 -0.02 18 6 0.00 0.02 0.00 0.00 -0.01 0.00 0.05 0.04 0.05 19 6 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.04 -0.04 -0.04 20 6 0.01 -0.02 0.01 0.00 0.00 -0.00 -0.01 0.03 -0.01 21 6 -0.02 -0.01 0.05 0.00 -0.00 0.00 -0.00 -0.00 0.00 22 6 0.01 0.01 -0.04 -0.00 0.01 0.01 0.01 0.00 -0.02 23 6 0.00 -0.09 0.00 -0.00 0.03 0.01 -0.00 0.00 0.00 24 6 0.01 0.21 -0.06 -0.00 -0.05 0.01 0.00 -0.00 -0.00 25 6 -0.00 -0.15 0.05 -0.00 0.02 -0.00 0.00 0.00 -0.00 26 6 0.02 0.00 -0.07 -0.00 0.00 0.01 -0.00 0.00 0.00 27 6 -0.03 0.10 0.09 0.01 -0.02 -0.02 0.00 -0.00 -0.00 28 6 -0.00 -0.02 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 29 6 0.03 0.02 -0.13 -0.01 -0.00 0.02 -0.00 -0.00 0.00 30 6 -0.01 0.03 0.03 0.00 -0.00 -0.01 0.00 -0.00 -0.00 31 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 -0.00 0.02 0.01 -0.02 0.06 0.03 -0.02 0.35 0.04 33 1 0.02 -0.02 -0.10 0.02 -0.05 -0.08 0.07 -0.42 -0.27 34 1 0.00 -0.01 0.01 0.01 0.02 0.02 0.12 -0.04 0.16 35 1 -0.02 -0.01 -0.00 0.03 0.05 0.02 -0.02 -0.19 -0.05 36 1 0.04 0.01 -0.17 -0.02 -0.01 0.05 -0.01 -0.01 0.05 37 1 -0.02 -0.02 0.11 0.01 -0.00 -0.04 0.00 -0.00 -0.00 38 1 0.06 0.04 -0.29 -0.00 0.00 0.02 -0.00 0.00 0.00 39 1 0.09 -0.34 -0.26 -0.01 0.06 0.04 -0.00 0.00 0.00 40 1 -0.11 -0.09 0.47 0.02 0.02 -0.09 0.00 0.00 -0.01 41 1 -0.06 0.22 0.19 0.01 -0.02 -0.02 -0.00 0.00 0.00 42 1 0.30 -0.04 -0.19 0.62 -0.12 -0.31 0.17 -0.02 -0.40 43 1 0.00 0.07 0.07 0.54 0.12 -0.33 -0.28 0.01 0.27 97 98 99 A A A Frequencies -- 1411.3509 1440.4759 1454.7641 Red. masses -- 3.4441 3.6408 3.0632 Frc consts -- 4.0420 4.4510 3.8195 IR Inten -- 79.6845 286.8123 105.0447 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 -0.02 0.01 -0.02 0.03 0.03 0.03 0.00 0.00 0.00 3 9 -0.00 0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 4 8 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 5 1 0.01 -0.12 0.01 -0.00 0.01 0.05 -0.00 0.02 -0.00 6 7 0.01 0.01 -0.05 -0.00 -0.01 0.01 0.00 0.00 -0.00 7 7 -0.01 0.03 0.05 -0.01 0.02 0.02 0.00 -0.00 -0.00 8 7 -0.00 0.05 -0.01 0.02 -0.03 -0.05 -0.00 0.01 0.00 9 7 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.03 -0.02 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 11 6 0.02 -0.05 -0.06 0.00 -0.02 -0.02 -0.00 0.00 0.00 12 6 -0.02 -0.03 0.07 -0.01 0.03 0.02 0.00 -0.01 -0.00 13 6 0.01 -0.02 -0.01 -0.01 0.03 0.05 -0.01 -0.00 0.00 14 6 0.05 0.02 0.04 -0.01 -0.05 -0.02 -0.01 -0.00 0.00 15 6 -0.14 -0.02 -0.16 0.03 0.18 0.03 0.00 -0.00 0.00 16 6 0.08 0.11 0.10 0.07 -0.06 0.09 0.01 0.00 0.01 17 6 0.10 -0.09 0.11 -0.12 -0.12 -0.13 -0.01 -0.01 -0.01 18 6 -0.13 -0.13 -0.14 -0.05 0.06 -0.06 0.00 0.01 0.00 19 6 0.06 0.12 0.06 0.18 -0.03 0.21 0.00 -0.00 0.00 20 6 0.04 -0.10 0.06 -0.13 -0.04 -0.14 -0.01 0.00 -0.01 21 6 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 0.01 -0.04 22 6 -0.00 -0.00 0.02 0.00 0.01 0.00 -0.01 -0.01 0.03 23 6 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.04 -0.00 24 6 -0.00 0.01 0.00 -0.01 0.00 0.02 -0.00 -0.11 0.02 25 6 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.12 -0.05 26 6 0.00 -0.00 -0.01 -0.00 0.01 0.00 0.04 -0.08 -0.16 27 6 -0.00 0.00 0.01 0.00 -0.01 -0.01 -0.04 0.03 0.16 28 6 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.12 -0.06 29 6 0.00 -0.00 -0.01 -0.00 0.01 0.01 0.04 -0.09 -0.14 30 6 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.05 0.06 0.18 31 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.01 32 1 -0.00 0.11 0.01 -0.01 0.08 0.03 -0.00 -0.01 -0.00 33 1 0.02 -0.14 -0.08 0.02 -0.03 -0.09 -0.00 0.00 0.01 34 1 -0.28 0.15 -0.37 -0.38 -0.05 -0.51 -0.02 0.00 -0.02 35 1 0.11 0.63 0.20 -0.21 -0.32 -0.20 -0.01 -0.03 -0.02 36 1 -0.00 0.00 -0.01 -0.04 -0.01 0.16 -0.03 0.00 0.09 37 1 -0.00 0.00 0.01 -0.01 0.01 0.02 0.01 0.02 -0.05 38 1 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.08 -0.19 0.43 39 1 0.00 -0.01 -0.01 -0.01 0.04 0.02 0.07 -0.40 -0.16 40 1 -0.00 -0.01 0.02 0.00 0.01 -0.01 -0.06 -0.20 0.31 41 1 0.00 -0.00 0.00 -0.01 0.03 0.02 0.08 -0.44 -0.19 42 1 -0.00 -0.01 -0.06 0.00 0.06 -0.23 0.03 -0.01 -0.03 43 1 -0.13 0.04 0.15 -0.04 -0.21 -0.13 0.02 0.00 -0.01 100 101 102 A A A Frequencies -- 1465.3866 1473.2373 1489.3838 Red. masses -- 2.1081 4.6459 1.5035 Frc consts -- 2.6672 5.9411 1.9650 IR Inten -- 50.1117 417.2863 6.7337 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 2 9 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 5 1 0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 0.03 0.01 6 7 0.01 0.03 -0.04 -0.00 0.00 -0.00 -0.01 -0.01 0.03 7 7 0.01 -0.06 -0.04 0.00 -0.00 -0.00 -0.01 0.05 0.05 8 7 -0.04 0.16 0.11 0.00 0.00 0.00 0.01 -0.11 -0.08 9 7 0.00 -0.00 -0.00 0.05 0.04 -0.19 0.00 0.00 -0.00 10 7 0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.00 -0.00 -0.00 11 6 -0.01 0.04 0.03 -0.00 0.00 0.00 0.01 -0.05 -0.05 12 6 0.02 -0.13 -0.04 0.00 -0.00 -0.00 -0.01 0.08 0.02 13 6 -0.02 -0.07 -0.09 -0.00 0.00 0.01 -0.01 0.00 -0.05 14 6 -0.00 -0.03 -0.01 -0.01 -0.01 0.00 -0.02 0.00 0.00 15 6 0.01 0.03 0.00 0.01 0.00 0.01 0.00 -0.00 0.00 16 6 0.01 -0.01 0.02 -0.01 -0.01 -0.02 0.01 0.00 0.01 17 6 -0.02 -0.03 -0.02 0.01 0.03 0.01 -0.01 -0.01 -0.01 18 6 -0.00 0.02 -0.00 0.00 -0.02 0.00 0.00 0.01 0.00 19 6 0.03 -0.01 0.03 -0.01 -0.00 -0.02 0.00 -0.00 0.00 20 6 -0.03 -0.01 -0.03 0.01 -0.00 0.01 -0.01 0.00 -0.01 21 6 -0.00 0.00 -0.00 0.01 0.03 -0.04 -0.00 -0.01 0.01 22 6 -0.00 0.00 0.00 -0.02 -0.00 0.08 0.00 0.00 -0.01 23 6 0.00 -0.00 -0.00 0.05 -0.18 -0.16 0.00 0.00 -0.00 24 6 -0.00 0.01 -0.00 -0.10 0.11 0.38 -0.00 -0.01 0.01 25 6 0.00 -0.00 0.00 0.02 -0.03 -0.08 0.00 0.00 -0.00 26 6 -0.00 0.00 0.00 0.02 0.03 -0.10 0.00 0.00 -0.00 27 6 0.00 -0.00 -0.00 0.00 -0.06 0.02 -0.00 -0.00 0.00 28 6 -0.00 -0.00 0.00 -0.02 0.03 0.07 -0.00 0.00 0.00 29 6 -0.00 0.00 0.00 0.00 0.05 -0.03 0.00 -0.00 -0.00 30 6 0.00 -0.00 -0.01 0.02 -0.08 -0.05 -0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 32 1 0.02 -0.18 -0.06 -0.00 -0.00 -0.00 -0.01 0.16 0.04 33 1 -0.05 0.02 0.22 -0.00 0.00 0.00 0.04 -0.01 -0.14 34 1 -0.06 -0.01 -0.08 0.04 -0.01 0.06 -0.01 0.00 -0.02 35 1 -0.04 -0.07 -0.04 0.02 0.03 0.02 -0.01 -0.02 -0.01 36 1 -0.01 -0.00 0.06 -0.02 0.02 0.08 0.01 -0.00 -0.01 37 1 -0.00 -0.00 0.00 -0.13 0.27 0.48 -0.00 0.01 0.01 38 1 0.00 0.01 -0.01 -0.07 -0.03 0.26 -0.00 -0.00 0.01 39 1 -0.00 0.01 0.00 -0.07 0.19 0.23 -0.00 0.00 0.00 40 1 0.00 0.01 -0.01 -0.07 0.00 0.30 -0.00 -0.00 0.01 41 1 -0.00 0.01 0.01 -0.06 0.19 0.17 0.00 -0.00 0.00 42 1 0.50 -0.22 0.19 0.02 -0.00 -0.03 0.15 -0.13 0.73 43 1 0.08 0.56 0.38 0.00 -0.01 -0.01 0.15 0.50 0.25 103 104 105 A A A Frequencies -- 1548.6372 1557.5662 1559.3949 Red. masses -- 3.4626 5.9514 4.3856 Frc consts -- 4.8927 8.5067 6.2834 IR Inten -- 41.2111 798.3586 667.0506 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.00 -0.01 -0.00 3 9 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 4 8 -0.00 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.03 0.01 -0.00 0.03 -0.00 0.00 -0.00 0.01 6 7 0.01 -0.01 -0.02 -0.02 0.03 0.07 0.04 -0.05 -0.14 7 7 0.00 -0.02 -0.02 -0.01 0.05 0.04 0.02 -0.09 -0.06 8 7 -0.00 0.00 -0.00 -0.01 0.01 0.05 0.02 -0.01 -0.10 9 7 -0.00 0.03 0.01 -0.00 0.00 0.01 0.00 0.03 -0.02 10 7 0.01 -0.01 -0.02 0.00 -0.01 -0.01 -0.00 0.00 0.01 11 6 -0.01 0.03 0.02 0.02 -0.09 -0.07 -0.04 0.18 0.13 12 6 -0.01 0.01 0.03 0.03 -0.04 -0.11 -0.06 0.07 0.22 13 6 0.01 -0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.01 14 6 0.03 0.01 -0.04 -0.01 -0.03 -0.02 0.01 -0.02 -0.03 15 6 -0.03 -0.05 -0.03 0.10 0.28 0.10 0.04 0.12 0.04 16 6 0.01 0.04 0.01 -0.08 -0.15 -0.09 -0.04 -0.06 -0.04 17 6 0.01 -0.08 0.01 0.01 0.29 -0.01 0.01 0.11 0.01 18 6 0.00 0.06 0.01 -0.06 -0.27 -0.07 -0.03 -0.11 -0.04 19 6 0.01 -0.02 0.01 0.03 0.08 0.03 0.02 0.03 0.02 20 6 -0.00 0.05 -0.01 -0.00 -0.20 0.02 -0.01 -0.08 0.01 21 6 -0.06 -0.07 0.20 -0.00 0.01 0.00 -0.04 -0.04 0.13 22 6 0.05 0.07 -0.19 0.00 0.00 0.00 0.04 0.04 -0.13 23 6 -0.01 0.04 0.03 -0.01 0.04 0.04 -0.00 0.00 0.00 24 6 0.01 -0.10 -0.02 0.02 -0.06 -0.08 -0.02 -0.04 0.09 25 6 -0.03 0.06 0.12 -0.03 0.05 0.09 0.02 -0.05 -0.07 26 6 0.02 0.05 -0.11 0.01 0.03 -0.06 -0.00 -0.01 0.02 27 6 0.02 -0.11 -0.04 0.01 -0.06 -0.03 -0.01 0.03 0.03 28 6 -0.03 0.06 0.11 -0.02 0.02 0.07 0.02 0.02 -0.08 29 6 0.02 0.04 -0.10 0.01 0.03 -0.07 -0.02 -0.04 0.08 30 6 0.01 -0.10 -0.03 0.01 -0.06 -0.02 -0.01 0.07 0.02 31 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 32 1 0.01 -0.09 -0.03 -0.03 0.24 0.07 0.05 -0.46 -0.14 33 1 0.01 -0.05 -0.04 -0.04 0.15 0.17 0.09 -0.30 -0.33 34 1 -0.03 0.04 -0.04 0.12 -0.18 0.19 0.05 -0.07 0.08 35 1 -0.03 -0.04 -0.04 0.10 0.26 0.20 0.04 0.12 0.08 36 1 0.10 -0.02 -0.33 -0.02 0.01 0.05 0.05 -0.01 -0.17 37 1 0.01 -0.01 -0.05 0.02 -0.05 -0.10 -0.01 0.04 0.06 38 1 -0.10 -0.03 0.45 -0.05 -0.02 0.25 0.03 0.01 -0.14 39 1 -0.09 0.26 0.27 -0.05 0.15 0.15 0.03 -0.13 -0.10 40 1 -0.09 -0.04 0.37 -0.05 -0.02 0.23 0.05 0.01 -0.22 41 1 -0.08 0.24 0.25 -0.05 0.14 0.16 0.05 -0.14 -0.16 42 1 -0.04 0.01 -0.01 0.06 -0.01 -0.01 0.03 -0.02 0.07 43 1 -0.04 -0.02 0.02 0.02 0.02 -0.02 -0.06 0.09 0.14 106 107 108 A A A Frequencies -- 1562.4563 1606.4868 1622.6307 Red. masses -- 4.4422 6.4854 7.4600 Frc consts -- 6.3895 9.8615 11.5726 IR Inten -- 52.1843 0.8713 99.1826 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 9 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.00 0.02 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 4 8 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 1 0.00 -0.03 0.01 0.00 -0.00 0.00 0.00 -0.03 0.03 6 7 -0.03 0.04 0.10 -0.00 0.00 0.00 -0.00 0.00 0.00 7 7 -0.01 0.07 0.04 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 -0.02 0.02 0.09 -0.00 0.00 0.00 -0.00 0.00 0.01 9 7 0.01 0.04 -0.03 -0.00 0.03 -0.00 0.00 0.01 -0.00 10 7 -0.00 0.01 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 11 6 0.03 -0.13 -0.10 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 0.05 -0.06 -0.17 0.00 -0.00 -0.00 0.00 -0.00 -0.01 13 6 0.01 0.00 -0.02 0.00 0.00 -0.00 0.01 -0.00 0.00 14 6 0.03 -0.01 -0.05 0.00 -0.00 -0.01 0.02 -0.00 -0.02 15 6 -0.00 0.01 -0.00 0.01 0.01 0.01 -0.12 0.07 -0.13 16 6 -0.02 0.00 -0.02 -0.01 0.00 -0.01 0.26 -0.08 0.32 17 6 0.02 -0.02 0.02 0.01 -0.00 0.01 -0.20 0.17 -0.25 18 6 -0.01 -0.00 -0.01 -0.01 -0.01 -0.01 0.13 0.03 0.14 19 6 0.02 -0.00 0.02 0.01 0.00 0.01 -0.21 0.04 -0.24 20 6 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.13 -0.22 0.17 21 6 -0.07 -0.07 0.22 -0.02 -0.02 0.06 -0.02 -0.01 0.06 22 6 0.06 0.07 -0.22 0.02 0.01 -0.07 0.01 0.01 -0.04 23 6 0.00 -0.01 -0.01 0.00 0.01 -0.02 0.00 -0.00 -0.00 24 6 -0.04 -0.04 0.15 -0.01 -0.09 0.06 -0.00 -0.00 0.02 25 6 0.03 -0.08 -0.10 0.01 0.34 -0.15 0.00 0.01 -0.01 26 6 -0.00 -0.02 0.02 -0.02 -0.19 0.17 -0.00 -0.01 0.00 27 6 -0.01 0.04 0.05 -0.03 0.26 0.05 -0.00 0.01 0.00 28 6 0.02 0.03 -0.11 0.01 -0.31 0.08 0.00 -0.01 -0.00 29 6 -0.02 -0.06 0.11 0.02 0.15 -0.13 -0.00 0.00 -0.00 30 6 -0.01 0.10 0.02 0.02 -0.23 -0.02 0.00 -0.01 -0.00 31 6 -0.00 -0.00 0.00 -0.00 0.02 -0.01 0.00 0.00 -0.00 32 1 -0.04 0.34 0.10 -0.00 0.00 0.00 -0.00 0.00 0.00 33 1 -0.07 0.23 0.27 -0.00 0.00 0.00 -0.00 0.00 0.01 34 1 0.01 0.00 0.01 0.01 -0.00 0.02 -0.35 -0.06 -0.44 35 1 -0.01 0.02 0.00 0.00 0.02 0.00 0.00 -0.26 0.04 36 1 0.10 -0.02 -0.34 0.02 -0.01 -0.08 0.02 0.01 -0.12 37 1 -0.03 0.07 0.12 -0.01 0.07 0.06 -0.00 0.01 0.02 38 1 0.04 0.01 -0.19 0.10 -0.12 -0.38 0.00 -0.00 -0.01 39 1 0.05 -0.18 -0.13 0.10 -0.21 -0.35 0.00 -0.01 -0.01 40 1 0.07 0.01 -0.30 -0.06 0.10 0.23 -0.00 0.00 0.00 41 1 0.07 -0.19 -0.22 -0.06 0.08 0.25 -0.00 0.00 0.01 42 1 -0.03 0.02 -0.07 -0.00 0.00 -0.00 -0.04 0.01 -0.02 43 1 -0.00 -0.08 -0.08 -0.01 -0.00 0.00 -0.00 -0.02 -0.00 109 110 111 A A A Frequencies -- 1659.7684 2340.2889 3109.6891 Red. masses -- 5.6736 12.6843 1.0651 Frc consts -- 9.2088 40.9314 6.0683 IR Inten -- 32.8429 221.8967 12.0665 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 5 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 7 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 10 7 0.00 -0.01 -0.01 0.14 -0.20 -0.53 -0.00 0.00 0.00 11 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 0.01 -0.05 14 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 17 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 18 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 21 6 -0.00 -0.01 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 0.01 0.00 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 24 6 -0.01 0.01 0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 0.05 -0.05 -0.19 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 6 -0.07 0.02 0.30 -0.00 0.00 0.01 0.00 -0.00 0.00 27 6 0.07 -0.15 -0.23 0.00 -0.01 -0.01 0.00 -0.00 0.00 28 6 -0.04 0.05 0.16 0.03 -0.04 -0.10 -0.00 0.00 0.00 29 6 0.07 -0.03 -0.29 0.00 0.00 -0.01 -0.00 0.00 0.00 30 6 -0.07 0.16 0.24 -0.00 0.01 0.01 -0.00 -0.00 -0.00 31 6 0.00 -0.00 -0.01 -0.20 0.27 0.73 0.00 -0.00 -0.00 32 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 33 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 34 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 35 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 0.01 -0.00 -0.02 -0.00 0.00 0.00 0.00 -0.01 -0.00 37 1 -0.00 0.02 0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 38 1 0.08 0.14 -0.37 -0.00 0.00 0.00 -0.00 0.00 -0.00 39 1 -0.06 0.32 0.14 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 -0.07 -0.15 0.34 -0.00 -0.00 0.00 0.00 -0.00 -0.00 41 1 0.06 -0.34 -0.15 -0.00 -0.00 0.00 -0.00 -0.00 0.00 42 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.08 0.39 0.05 43 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.47 -0.52 0.59 112 113 114 A A A Frequencies -- 3145.5546 3200.1681 3216.0672 Red. masses -- 1.0879 1.1024 1.0887 Frc consts -- 6.3423 6.6519 6.6343 IR Inten -- 333.4231 0.5281 6.6623 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 3 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 6 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 7 7 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.00 -0.09 0.01 -0.00 -0.00 0.00 14 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 18 6 -0.05 0.04 -0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 22 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 25 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 26 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.06 -0.01 27 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.04 -0.04 28 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 30 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 35 1 0.63 -0.47 0.62 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 -0.01 -0.00 0.00 -0.03 -0.00 0.00 0.00 0.00 37 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.04 0.03 38 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.08 0.72 0.10 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.08 -0.42 0.50 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.12 0.02 41 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.04 0.04 42 1 -0.00 -0.00 -0.00 0.21 0.89 0.12 0.00 0.00 0.00 43 1 -0.00 0.00 -0.00 -0.20 0.21 -0.25 -0.00 0.00 -0.00 115 116 117 A A A Frequencies -- 3219.6531 3229.4753 3233.1222 Red. masses -- 1.0902 1.0957 1.0903 Frc consts -- 6.6585 6.7327 6.7148 IR Inten -- 2.9106 16.3479 18.7826 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 4 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 5 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 7 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 7 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 9 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 12 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 13 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.07 -0.00 17 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.04 0.00 22 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 24 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 25 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 26 6 -0.00 0.01 0.00 0.01 -0.06 -0.01 0.00 -0.00 -0.00 27 6 -0.00 -0.01 0.01 -0.01 -0.04 0.05 -0.00 -0.00 0.00 28 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 29 6 0.01 -0.08 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 6 0.00 0.02 -0.02 -0.00 -0.00 0.01 -0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 32 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.02 0.85 0.02 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.52 -0.06 37 1 0.00 0.01 -0.00 -0.01 -0.05 0.03 0.00 0.00 -0.00 38 1 0.01 -0.08 -0.01 -0.08 0.65 0.09 -0.00 0.01 0.00 39 1 0.01 0.07 -0.08 0.09 0.47 -0.56 0.00 0.00 -0.01 40 1 -0.10 0.89 0.14 -0.00 0.01 0.00 -0.00 0.00 0.00 41 1 -0.05 -0.25 0.29 0.01 0.06 -0.07 0.00 0.01 -0.01 42 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 118 119 120 A A A Frequencies -- 3233.3869 3236.4407 3266.1357 Red. masses -- 1.0890 1.0944 1.0969 Frc consts -- 6.7078 6.7541 6.8942 IR Inten -- 4.2702 2.1748 7.4755 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 8 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 9 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.04 -0.08 12 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 13 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 14 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.05 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 21 6 -0.00 -0.07 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 24 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 27 6 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 28 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 29 6 -0.00 0.00 0.00 -0.00 0.03 0.01 -0.00 0.00 0.00 30 6 0.00 0.00 -0.00 0.01 0.05 -0.06 0.00 0.00 -0.00 31 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.21 -0.41 0.88 33 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.07 0.04 34 1 0.01 0.52 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 35 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 36 1 -0.00 0.84 0.09 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 37 1 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 38 1 0.00 -0.00 -0.00 -0.01 0.06 0.01 -0.00 0.00 0.00 39 1 -0.00 -0.00 0.00 0.01 0.05 -0.06 0.00 0.00 -0.00 40 1 0.00 -0.00 -0.00 0.05 -0.38 -0.06 0.00 -0.00 -0.00 41 1 -0.00 -0.00 0.00 -0.12 -0.58 0.69 -0.00 -0.00 0.00 42 1 0.01 0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 43 1 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 121 122 123 A A A Frequencies -- 3276.8450 3290.1742 3782.2961 Red. masses -- 1.0937 1.0996 1.0663 Frc consts -- 6.9195 7.0134 8.9877 IR Inten -- 32.6852 1.2426 53.2327 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.06 -0.01 -0.00 5 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.97 0.21 0.05 6 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 7 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 8 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 7 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 7 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 12 6 -0.00 -0.00 0.00 -0.01 -0.08 0.05 -0.00 0.00 0.00 13 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 19 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 22 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 23 6 -0.01 -0.07 0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 26 6 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 29 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 30 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 31 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 1 0.00 0.00 -0.00 -0.02 -0.03 0.07 -0.00 0.00 -0.00 33 1 0.00 0.00 -0.00 0.10 0.84 -0.52 -0.00 0.00 0.00 34 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 0.13 0.80 -0.57 -0.00 -0.00 0.00 -0.00 0.00 0.00 38 1 -0.01 0.08 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 1 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 40 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 41 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 42 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Molecular mass: 421.08089 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5822.44301******************** X -0.20520 -0.68358 0.70044 Y 0.01499 0.71339 0.70061 Z 0.97861 -0.15427 0.13614 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01488 0.00277 0.00262 Rotational constants (GHZ): 0.30996 0.05781 0.05462 Zero-point vibrational energy 795703.0 (Joules/Mol) 190.17758 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 16.35 23.73 41.38 46.64 62.36 (Kelvin) 63.83 84.38 89.89 124.20 151.03 185.14 200.58 221.49 237.20 251.43 274.18 318.85 344.11 392.73 407.77 420.14 448.56 493.97 514.92 540.52 565.34 575.70 586.13 639.93 646.28 662.14 695.45 718.24 769.95 778.38 798.95 812.40 817.44 834.20 849.64 863.74 907.20 934.19 948.82 950.29 967.30 994.54 1004.12 1065.68 1071.18 1096.02 1131.66 1159.44 1169.17 1216.66 1220.25 1234.85 1240.57 1245.60 1254.73 1286.81 1289.84 1298.92 1331.29 1352.32 1399.57 1407.34 1431.81 1437.60 1469.86 1475.92 1486.60 1489.53 1571.39 1652.34 1671.09 1678.62 1683.49 1737.84 1742.39 1769.60 1774.00 1780.12 1787.02 1810.81 1823.46 1871.15 1892.78 1901.37 1911.59 1929.51 1949.61 1958.69 1963.82 1984.45 2028.66 2030.62 2072.52 2093.08 2108.36 2119.66 2142.89 2228.14 2240.99 2243.62 2248.03 2311.38 2334.60 2388.04 3367.15 4474.15 4525.75 4604.33 4627.20 4632.36 4646.49 4651.74 4652.12 4656.52 4699.24 4714.65 4733.83 5441.88 Zero-point correction= 0.303067 (Hartree/Particle) Thermal correction to Energy= 0.328198 Thermal correction to Enthalpy= 0.329142 Thermal correction to Gibbs Free Energy= 0.243651 Sum of electronic and zero-point Energies= -1754.448982 Sum of electronic and thermal Energies= -1754.423852 Sum of electronic and thermal Enthalpies= -1754.422907 Sum of electronic and thermal Free Energies= -1754.508399 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 205.947 95.964 179.932 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 37.038 Vibrational 204.170 90.003 98.890 Vibration 1 0.593 1.987 7.757 Vibration 2 0.593 1.986 7.017 Vibration 3 0.593 1.984 5.913 Vibration 4 0.594 1.983 5.676 Vibration 5 0.595 1.980 5.100 Vibration 6 0.595 1.980 5.054 Vibration 7 0.596 1.974 4.502 Vibration 8 0.597 1.972 4.377 Vibration 9 0.601 1.959 3.742 Vibration 10 0.605 1.945 3.360 Vibration 11 0.611 1.925 2.966 Vibration 12 0.615 1.914 2.812 Vibration 13 0.619 1.898 2.623 Vibration 14 0.623 1.886 2.493 Vibration 15 0.627 1.874 2.384 Vibration 16 0.634 1.853 2.222 Vibration 17 0.648 1.808 1.946 Vibration 18 0.657 1.781 1.809 Vibration 19 0.676 1.723 1.577 Vibration 20 0.682 1.704 1.513 Vibration 21 0.687 1.689 1.462 Vibration 22 0.700 1.651 1.353 Vibration 23 0.722 1.589 1.197 Vibration 24 0.733 1.559 1.131 Vibration 25 0.747 1.522 1.057 Vibration 26 0.760 1.485 0.989 Vibration 27 0.766 1.470 0.962 Vibration 28 0.772 1.454 0.936 Vibration 29 0.804 1.372 0.812 Vibration 30 0.808 1.363 0.798 Vibration 31 0.818 1.338 0.766 Vibration 32 0.840 1.287 0.701 Vibration 33 0.855 1.252 0.660 Vibration 34 0.890 1.172 0.576 Vibration 35 0.896 1.159 0.563 Vibration 36 0.911 1.128 0.533 Vibration 37 0.920 1.108 0.515 Vibration 38 0.924 1.100 0.508 Vibration 39 0.936 1.075 0.486 Vibration 40 0.948 1.052 0.466 Vibration 41 0.958 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.848173-112 -112.071516 -258.054202 Total V=0 0.213614D+28 27.329629 62.928796 Vib (Bot) 0.900220-128 -128.045652 -294.836008 Vib (Bot) 1 0.182327D+02 1.260850 2.903215 Vib (Bot) 2 0.125595D+02 1.098974 2.530481 Vib (Bot) 3 0.719991D+01 0.857327 1.974069 Vib (Bot) 4 0.638616D+01 0.805240 1.854133 Vib (Bot) 5 0.477269D+01 0.678763 1.562909 Vib (Bot) 6 0.466184D+01 0.668557 1.539410 Vib (Bot) 7 0.352147D+01 0.546724 1.258878 Vib (Bot) 8 0.330431D+01 0.519081 1.195229 Vib (Bot) 9 0.238327D+01 0.377174 0.868475 Vib (Bot) 10 0.195319D+01 0.290744 0.669462 Vib (Bot) 11 0.158484D+01 0.199986 0.460485 Vib (Bot) 12 0.145879D+01 0.163992 0.377605 Vib (Bot) 13 0.131563D+01 0.119133 0.274313 Vib (Bot) 14 0.122441D+01 0.087928 0.202463 Vib (Bot) 15 0.115140D+01 0.061226 0.140979 Vib (Bot) 16 0.105001D+01 0.021195 0.048803 Vib (Bot) 17 0.891959D+00 -0.049655 -0.114335 Vib (Bot) 18 0.820152D+00 -0.086106 -0.198266 Vib (Bot) 19 0.706941D+00 -0.150617 -0.346808 Vib (Bot) 20 0.677146D+00 -0.169318 -0.389869 Vib (Bot) 21 0.654154D+00 -0.184320 -0.424412 Vib (Bot) 22 0.605901D+00 -0.217598 -0.501039 Vib (Bot) 23 0.539695D+00 -0.267852 -0.616752 Vib (Bot) 24 0.512862D+00 -0.290000 -0.667749 Vib (Bot) 25 0.482728D+00 -0.316297 -0.728302 Vib (Bot) 26 0.455942D+00 -0.341091 -0.785390 Vib (Bot) 27 0.445401D+00 -0.351249 -0.808781 Vib (Bot) 28 0.435139D+00 -0.361372 -0.832091 Vib (Bot) 29 0.387187D+00 -0.412079 -0.948847 Vib (Bot) 30 0.382023D+00 -0.417911 -0.962276 Vib (Bot) 31 0.369526D+00 -0.432355 -0.995534 Vib (Bot) 32 0.345010D+00 -0.462168 -1.064181 Vib (Bot) 33 0.329462D+00 -0.482195 -1.110295 Vib (Bot) 34 0.297422D+00 -0.526627 -1.212604 Vib (Bot) 35 0.292576D+00 -0.533761 -1.229031 Vib (Bot) 36 0.281170D+00 -0.551030 -1.268795 Vib (Bot) 37 0.274010D+00 -0.562233 -1.294589 Vib (Bot) 38 0.271382D+00 -0.566420 -1.304230 Vib (Bot) 39 0.262870D+00 -0.580259 -1.336095 Vib (Bot) 40 0.255318D+00 -0.592919 -1.365247 Vib (Bot) 41 0.248644D+00 -0.604423 -1.391735 Vib (V=0) 0.226722D+12 11.355493 26.146989 Vib (V=0) 1 0.187395D+02 1.272759 2.930635 Vib (V=0) 2 0.130695D+02 1.116259 2.570280 Vib (V=0) 3 0.771725D+01 0.887463 2.043459 Vib (V=0) 4 0.690570D+01 0.839208 1.932348 Vib (V=0) 5 0.529880D+01 0.724178 1.667481 Vib (V=0) 6 0.518858D+01 0.715048 1.646459 Vib (V=0) 7 0.405679D+01 0.608182 1.400392 Vib (V=0) 8 0.384193D+01 0.584549 1.345975 Vib (V=0) 9 0.293516D+01 0.467631 1.076761 Vib (V=0) 10 0.251617D+01 0.400740 0.922738 Vib (V=0) 11 0.216184D+01 0.334824 0.770961 Vib (V=0) 12 0.204210D+01 0.310076 0.713977 Vib (V=0) 13 0.190744D+01 0.280450 0.645760 Vib (V=0) 14 0.182257D+01 0.260684 0.600247 Vib (V=0) 15 0.175528D+01 0.244346 0.562627 Vib (V=0) 16 0.166298D+01 0.220888 0.508613 Vib (V=0) 17 0.152254D+01 0.182569 0.420381 Vib (V=0) 18 0.146055D+01 0.164515 0.378810 Vib (V=0) 19 0.136589D+01 0.135416 0.311806 Vib (V=0) 20 0.134174D+01 0.127668 0.293967 Vib (V=0) 21 0.132336D+01 0.121677 0.280172 Vib (V=0) 22 0.128557D+01 0.109095 0.251200 Vib (V=0) 23 0.123571D+01 0.091917 0.211646 Vib (V=0) 24 0.121626D+01 0.085026 0.195780 Vib (V=0) 25 0.119500D+01 0.077368 0.178147 Vib (V=0) 26 0.117667D+01 0.070655 0.162689 Vib (V=0) 27 0.116961D+01 0.068042 0.156673 Vib (V=0) 28 0.116283D+01 0.065517 0.150858 Vib (V=0) 29 0.113239D+01 0.053995 0.124328 Vib (V=0) 30 0.112924D+01 0.052786 0.121544 Vib (V=0) 31 0.112173D+01 0.049889 0.114873 Vib (V=0) 32 0.110748D+01 0.044336 0.102087 Vib (V=0) 33 0.109879D+01 0.040913 0.094206 Vib (V=0) 34 0.108177D+01 0.034136 0.078601 Vib (V=0) 35 0.107931D+01 0.033146 0.076322 Vib (V=0) 36 0.107363D+01 0.030857 0.071050 Vib (V=0) 37 0.107016D+01 0.029448 0.067808 Vib (V=0) 38 0.106890D+01 0.028937 0.066631 Vib (V=0) 39 0.106489D+01 0.027305 0.062871 Vib (V=0) 40 0.106142D+01 0.025885 0.059603 Vib (V=0) 41 0.105841D+01 0.024655 0.056769 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.277417D+08 7.443134 17.138448 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001064 -0.000000166 -0.000000405 2 9 -0.000000608 0.000002313 0.000000222 3 9 0.000001101 0.000000024 0.000000417 4 8 -0.000001021 0.000000094 -0.000000368 5 1 -0.000001130 0.000000594 -0.000000308 6 7 -0.000001299 -0.000000580 -0.000000572 7 7 -0.000000146 -0.000000561 -0.000000173 8 7 -0.000000544 -0.000000682 -0.000000349 9 7 0.000000233 -0.000000211 0.000000108 10 7 0.000001679 -0.000000597 0.000000502 11 6 -0.000000627 -0.000000534 -0.000000337 12 6 -0.000001204 -0.000000673 -0.000000575 13 6 -0.000000225 -0.000000726 -0.000000220 14 6 -0.000000295 -0.000000040 -0.000000126 15 6 0.000000001 0.000000632 0.000000135 16 6 -0.000000480 0.000001198 0.000000033 17 6 -0.000000184 0.000001735 0.000000273 18 6 0.000000517 0.000001743 0.000000524 19 6 0.000000975 0.000001214 0.000000608 20 6 0.000000684 0.000000646 0.000000371 21 6 0.000000083 -0.000000078 0.000000016 22 6 -0.000000175 -0.000000148 -0.000000078 23 6 -0.000000822 -0.000000220 -0.000000349 24 6 -0.000000096 -0.000000280 -0.000000112 25 6 0.000000276 -0.000000354 0.000000026 26 6 -0.000000066 -0.000000438 -0.000000145 27 6 0.000000295 -0.000000561 -0.000000012 28 6 0.000001007 -0.000000474 0.000000257 29 6 0.000001357 -0.000000335 0.000000398 30 6 0.000000990 -0.000000317 0.000000305 31 6 0.000001352 -0.000000509 0.000000487 32 1 -0.000000490 -0.000000469 -0.000000276 33 1 -0.000001614 -0.000000696 -0.000000743 34 1 -0.000001002 0.000001226 -0.000000134 35 1 0.000000706 0.000002243 0.000000693 36 1 0.000000639 -0.000000097 0.000000217 37 1 -0.000001197 -0.000000283 -0.000000524 38 1 -0.000000630 -0.000000472 -0.000000324 39 1 0.000000010 -0.000000600 -0.000000100 40 1 0.000001906 -0.000000327 0.000000653 41 1 0.000001257 -0.000000214 0.000000432 42 1 0.000000319 -0.000000873 -0.000000052 43 1 -0.000000466 -0.000001144 -0.000000393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002313 RMS 0.000000727 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000077 RMS 0.000000011 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 --- 0.00039 0.00267 0.00384 0.00519 0.00682 Eigenvalues --- 0.00792 0.01097 0.01303 0.01529 0.01566 Eigenvalues --- 0.01688 0.01695 0.01743 0.01838 0.01884 Eigenvalues --- 0.02082 0.02120 0.02298 0.02319 0.02340 Eigenvalues --- 0.02445 0.02641 0.02665 0.02728 0.02741 Eigenvalues --- 0.02788 0.02867 0.03107 0.03291 0.03511 Eigenvalues --- 0.03692 0.04277 0.04349 0.04729 0.05209 Eigenvalues --- 0.05757 0.05796 0.06390 0.06472 0.07143 Eigenvalues --- 0.07258 0.07933 0.08337 0.09930 0.10817 Eigenvalues --- 0.10936 0.11132 0.11386 0.11503 0.11778 Eigenvalues --- 0.11921 0.12006 0.12063 0.12489 0.12877 Eigenvalues --- 0.13288 0.15196 0.15709 0.15794 0.16093 Eigenvalues --- 0.17648 0.17748 0.17882 0.18180 0.19163 Eigenvalues --- 0.19461 0.19539 0.19860 0.20402 0.21242 Eigenvalues --- 0.21836 0.22671 0.23393 0.23600 0.24917 Eigenvalues --- 0.25952 0.26957 0.27271 0.27402 0.28783 Eigenvalues --- 0.29462 0.30306 0.31441 0.33606 0.33655 Eigenvalues --- 0.34546 0.34701 0.35142 0.35677 0.36107 Eigenvalues --- 0.36384 0.36521 0.36855 0.36934 0.37076 Eigenvalues --- 0.37226 0.37343 0.37360 0.37828 0.37936 Eigenvalues --- 0.38125 0.38365 0.38487 0.40138 0.41872 Eigenvalues --- 0.42272 0.42413 0.43068 0.43657 0.45022 Eigenvalues --- 0.45964 0.45976 0.46730 0.47535 0.49527 Eigenvalues --- 0.51102 0.51503 0.51678 0.51805 0.52348 Eigenvalues --- 0.55128 0.60367 1.23893 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000158 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 3.38083 -0.00000 0.00000 0.00000 0.00000 3.38083 R2 3.20016 -0.00000 0.00000 -0.00000 -0.00000 3.20016 R3 2.56546 -0.00000 0.00000 -0.00000 -0.00000 2.56546 R4 2.61879 0.00000 0.00000 0.00000 0.00000 2.61879 R5 1.83169 -0.00000 0.00000 -0.00000 -0.00000 1.83169 R6 2.68137 0.00000 0.00000 -0.00000 -0.00000 2.68137 R7 2.57927 0.00000 0.00000 0.00000 0.00000 2.57927 R8 2.50310 -0.00000 0.00000 -0.00000 -0.00000 2.50310 R9 2.57742 0.00000 0.00000 0.00000 0.00000 2.57742 R10 2.50224 0.00000 0.00000 0.00000 0.00000 2.50224 R11 2.55464 -0.00000 0.00000 -0.00000 -0.00000 2.55464 R12 2.73977 0.00000 0.00000 0.00000 0.00000 2.73977 R13 2.54523 0.00000 0.00000 0.00000 0.00000 2.54523 R14 2.53654 -0.00000 0.00000 -0.00000 -0.00000 2.53654 R15 2.19940 -0.00000 0.00000 -0.00000 -0.00000 2.19940 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R18 2.94792 -0.00000 0.00000 -0.00000 -0.00000 2.94792 R19 2.05422 0.00000 0.00000 0.00000 0.00000 2.05422 R20 2.06376 -0.00000 0.00000 -0.00000 -0.00000 2.06376 R21 2.96821 0.00000 0.00000 0.00000 0.00000 2.96821 R22 2.80830 0.00000 0.00000 0.00000 0.00000 2.80830 R23 2.64853 0.00000 0.00000 0.00000 0.00000 2.64853 R24 2.64328 0.00000 0.00000 0.00000 0.00000 2.64328 R25 2.62670 -0.00000 0.00000 -0.00000 -0.00000 2.62670 R26 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 R27 2.64248 0.00000 0.00000 0.00000 0.00000 2.64248 R28 2.62412 0.00000 0.00000 0.00000 0.00000 2.62412 R29 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R30 2.59127 0.00000 0.00000 0.00000 0.00000 2.59127 R31 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R32 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R33 2.66252 -0.00000 0.00000 -0.00000 -0.00000 2.66252 R34 2.04247 -0.00000 0.00000 -0.00000 -0.00000 2.04247 R35 2.78840 -0.00000 0.00000 -0.00000 -0.00000 2.78840 R36 2.65560 -0.00000 0.00000 -0.00000 -0.00000 2.65560 R37 2.65710 -0.00000 0.00000 -0.00000 -0.00000 2.65710 R38 2.62459 0.00000 0.00000 0.00000 0.00000 2.62459 R39 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R40 2.65508 0.00000 0.00000 0.00000 0.00000 2.65508 R41 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 R42 2.65677 0.00000 0.00000 0.00000 0.00000 2.65677 R43 2.70760 0.00000 0.00000 0.00000 0.00000 2.70760 R44 2.62254 0.00000 0.00000 0.00000 0.00000 2.62254 R45 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R46 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 A1 1.55060 -0.00000 0.00000 -0.00000 -0.00000 1.55060 A2 1.90964 -0.00000 0.00000 -0.00000 -0.00000 1.90964 A3 1.78924 0.00000 0.00000 0.00000 0.00000 1.78924 A4 1.78548 -0.00000 0.00000 -0.00000 -0.00000 1.78548 A5 1.91153 0.00000 0.00000 0.00000 0.00000 1.91153 A6 2.11332 -0.00000 0.00000 -0.00000 -0.00000 2.11332 A7 2.25804 -0.00000 0.00000 -0.00000 -0.00000 2.25804 A8 1.96368 -0.00000 0.00000 -0.00000 -0.00000 1.96368 A9 2.01092 0.00000 0.00000 0.00000 0.00000 2.01092 A10 2.15051 0.00000 0.00000 0.00000 0.00000 2.15051 A11 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A12 1.92759 -0.00000 0.00000 -0.00000 -0.00000 1.92759 A13 2.21429 0.00000 0.00000 0.00000 0.00000 2.21429 A14 2.14130 0.00000 0.00000 0.00000 0.00000 2.14130 A15 1.96611 -0.00000 0.00000 -0.00000 -0.00000 1.96611 A16 1.87672 0.00000 0.00000 0.00000 0.00000 1.87672 A17 1.90432 0.00000 0.00000 0.00000 0.00000 1.90432 A18 1.91815 0.00000 0.00000 -0.00000 -0.00000 1.91815 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91423 0.00000 0.00000 0.00000 0.00000 1.91423 A21 1.83068 -0.00000 0.00000 0.00000 0.00000 1.83068 A22 1.95402 0.00000 0.00000 0.00000 0.00000 1.95402 A23 1.95491 0.00000 0.00000 0.00000 0.00000 1.95491 A24 1.93597 0.00000 0.00000 0.00000 0.00000 1.93597 A25 1.92366 0.00000 0.00000 -0.00000 -0.00000 1.92366 A26 1.86590 -0.00000 0.00000 -0.00000 -0.00000 1.86590 A27 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A28 2.12909 0.00000 0.00000 0.00000 0.00000 2.12909 A29 2.05563 0.00000 0.00000 -0.00000 -0.00000 2.05563 A30 2.07351 0.00000 0.00000 -0.00000 -0.00000 2.07351 A31 2.13546 -0.00000 0.00000 -0.00000 -0.00000 2.13546 A32 2.07309 0.00000 0.00000 0.00000 0.00000 2.07309 A33 2.06217 -0.00000 0.00000 0.00000 0.00000 2.06217 A34 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A35 2.13229 -0.00000 0.00000 -0.00000 -0.00000 2.13229 A36 2.07505 0.00000 0.00000 0.00000 0.00000 2.07505 A37 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06377 A38 2.14334 -0.00000 0.00000 -0.00000 -0.00000 2.14334 A39 2.07187 -0.00000 0.00000 -0.00000 -0.00000 2.07187 A40 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 A41 2.08347 0.00000 0.00000 -0.00000 -0.00000 2.08347 A42 2.15520 -0.00000 0.00000 0.00000 0.00000 2.15520 A43 2.23720 -0.00000 0.00000 -0.00000 -0.00000 2.23720 A44 2.03567 0.00000 0.00000 -0.00000 -0.00000 2.03567 A45 2.01031 0.00000 0.00000 0.00000 0.00000 2.01031 A46 1.96164 -0.00000 0.00000 -0.00000 -0.00000 1.96164 A47 2.19347 -0.00000 0.00000 -0.00000 -0.00000 2.19347 A48 2.12703 0.00000 0.00000 0.00000 0.00000 2.12703 A49 1.95359 0.00000 0.00000 0.00000 0.00000 1.95359 A50 2.09841 -0.00000 0.00000 0.00000 0.00000 2.09841 A51 2.23117 -0.00000 0.00000 -0.00000 -0.00000 2.23117 A52 1.99521 0.00000 0.00000 0.00000 0.00000 1.99521 A53 2.10051 -0.00000 0.00000 0.00000 0.00000 2.10051 A54 2.18742 -0.00000 0.00000 -0.00000 -0.00000 2.18742 A55 2.12202 -0.00000 0.00000 -0.00000 -0.00000 2.12202 A56 2.08331 0.00000 0.00000 0.00000 0.00000 2.08331 A57 2.07786 0.00000 0.00000 0.00000 0.00000 2.07786 A58 2.10637 0.00000 0.00000 0.00000 0.00000 2.10637 A59 2.10837 -0.00000 0.00000 -0.00000 -0.00000 2.10837 A60 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 A61 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A62 2.09813 0.00000 0.00000 0.00000 0.00000 2.09813 A63 2.09441 -0.00000 0.00000 -0.00000 -0.00000 2.09441 A64 2.09429 -0.00000 0.00000 -0.00000 -0.00000 2.09429 A65 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A66 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A67 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A68 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A69 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A70 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A71 2.08038 -0.00000 0.00000 0.00000 0.00000 2.08038 A72 2.09575 -0.00000 0.00000 -0.00000 -0.00000 2.09575 A73 3.14194 -0.00000 0.00000 -0.00000 -0.00000 3.14194 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00680 -0.00000 0.00000 -0.00000 -0.00000 -0.00680 D2 3.08626 -0.00000 0.00000 -0.00000 -0.00000 3.08626 D3 0.00169 0.00000 0.00000 -0.00000 -0.00000 0.00169 D4 3.13769 0.00000 0.00000 -0.00000 -0.00000 3.13769 D5 -2.91224 0.00000 0.00000 0.00000 0.00000 -2.91224 D6 -0.81135 0.00000 0.00000 0.00000 0.00000 -0.81135 D7 1.28441 -0.00000 0.00000 0.00000 0.00000 1.28441 D8 0.00206 -0.00000 0.00000 -0.00000 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-3.08492 0.00000 0.00000 0.00000 0.00000 -3.08492 D28 -0.00914 -0.00000 0.00000 -0.00000 -0.00000 -0.00914 D29 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D30 1.13026 -0.00000 0.00000 -0.00000 -0.00000 1.13026 D31 -0.98257 -0.00000 0.00000 -0.00000 -0.00000 -0.98257 D32 -3.04561 -0.00000 0.00000 -0.00000 -0.00000 -3.04561 D33 -3.06069 -0.00000 0.00000 -0.00000 -0.00000 -3.06069 D34 1.10967 -0.00000 0.00000 -0.00000 -0.00000 1.10967 D35 -0.95337 0.00000 0.00000 -0.00000 -0.00000 -0.95337 D36 -0.97351 -0.00000 0.00000 -0.00000 -0.00000 -0.97351 D37 -3.08633 -0.00000 0.00000 -0.00000 -0.00000 -3.08633 D38 1.13381 0.00000 0.00000 -0.00000 -0.00000 1.13381 D39 -0.03741 0.00000 0.00000 0.00000 0.00000 -0.03741 D40 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D41 2.00100 0.00000 0.00000 0.00000 0.00000 2.00100 D42 -1.09007 -0.00000 0.00000 0.00000 0.00000 -1.09007 D43 -2.18442 0.00000 0.00000 0.00000 0.00000 -2.18442 D44 1.00769 0.00000 0.00000 0.00000 0.00000 1.00769 D45 0.12734 0.00000 0.00000 0.00000 0.00000 0.12734 D46 -3.01583 0.00000 0.00000 -0.00000 -0.00000 -3.01583 D47 -1.90377 0.00000 0.00000 -0.00000 -0.00000 -1.90377 D48 1.23625 0.00000 0.00000 -0.00000 -0.00000 1.23625 D49 2.27379 -0.00000 0.00000 -0.00000 -0.00000 2.27379 D50 -0.86938 -0.00000 0.00000 -0.00000 -0.00000 -0.86938 D51 -3.11221 -0.00000 0.00000 -0.00000 -0.00000 -3.11221 D52 -0.02217 -0.00000 0.00000 -0.00000 -0.00000 -0.02217 D53 -0.01905 0.00000 0.00000 0.00000 0.00000 -0.01905 D54 3.07100 0.00000 0.00000 0.00000 0.00000 3.07100 D55 0.04803 -0.00000 0.00000 -0.00000 -0.00000 0.04803 D56 -3.13254 0.00000 0.00000 0.00000 0.00000 -3.13254 D57 -3.04420 -0.00000 0.00000 -0.00000 -0.00000 -3.04420 D58 0.05841 0.00000 0.00000 0.00000 0.00000 0.05841 D59 -3.14067 -0.00000 0.00000 -0.00000 -0.00000 -3.14067 D60 -0.04562 0.00000 0.00000 0.00000 0.00000 -0.04562 D61 0.05060 -0.00000 0.00000 -0.00000 -0.00000 0.05060 D62 -3.13753 -0.00000 0.00000 -0.00000 -0.00000 -3.13753 D63 -3.11543 -0.00000 0.00000 -0.00000 -0.00000 -3.11543 D64 0.07339 0.00000 0.00000 0.00000 0.00000 0.07339 D65 0.07336 -0.00000 0.00000 -0.00000 -0.00000 0.07336 D66 -3.02100 0.00000 0.00000 -0.00000 -0.00000 -3.02100 D67 -0.03432 0.00000 0.00000 0.00000 0.00000 -0.03432 D68 3.05777 0.00000 0.00000 0.00000 0.00000 3.05777 D69 3.07051 0.00000 0.00000 0.00000 0.00000 3.07051 D70 -0.03126 -0.00000 0.00000 -0.00000 -0.00000 -0.03126 D71 0.06485 0.00000 0.00000 -0.00000 -0.00000 0.06485 D72 -3.12958 -0.00000 0.00000 -0.00000 -0.00000 -3.12958 D73 -3.07519 0.00000 0.00000 0.00000 0.00000 -3.07519 D74 0.01356 -0.00000 0.00000 -0.00000 -0.00000 0.01356 D75 0.00379 -0.00000 0.00000 0.00000 0.00000 0.00379 D76 3.13673 0.00000 0.00000 0.00000 0.00000 3.13673 D77 -3.13169 -0.00000 0.00000 0.00000 0.00000 -3.13169 D78 0.00125 0.00000 0.00000 0.00000 0.00000 0.00125 D79 -3.09290 0.00000 0.00000 0.00000 0.00000 -3.09290 D80 0.04884 0.00000 0.00000 0.00000 0.00000 0.04884 D81 0.05783 0.00000 0.00000 0.00000 0.00000 0.05783 D82 -3.08362 -0.00000 0.00000 0.00000 0.00000 -3.08362 D83 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D84 0.00631 -0.00000 0.00000 0.00000 0.00000 0.00631 D85 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D86 -3.13543 -0.00000 0.00000 0.00000 0.00000 -3.13543 D87 3.13957 0.00000 0.00000 0.00000 0.00000 3.13957 D88 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D89 -0.00187 0.00000 0.00000 -0.00000 -0.00000 -0.00187 D90 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D91 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D92 -3.14090 -0.00000 0.00000 0.00000 0.00000 -3.14090 D93 3.13688 0.00000 0.00000 -0.00000 -0.00000 3.13688 D94 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00336 D95 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D96 3.14108 0.00000 0.00000 0.00000 0.00000 3.14108 D97 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D98 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D99 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D100 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D101 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D102 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.14073 -0.00000 0.00000 0.00000 0.00000 -3.14073 D106 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-4.791519D-14 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7891 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6935 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3576 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3858 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9693 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4189 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3649 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3246 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3639 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3241 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3519 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4498 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3469 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3423 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1639 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0815 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0797 -DE/DX = 0.0 ! ! R18 R(13,14) 1.56 -DE/DX = 0.0 ! ! R19 R(13,42) 1.087 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0921 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5707 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4861 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4015 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3988 -DE/DX = 0.0 ! ! R25 R(16,17) 1.39 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0826 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3983 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3886 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0896 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3712 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3821 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0841 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4089 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0808 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4756 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4053 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4061 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3889 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0839 -DE/DX = 0.0 ! ! R40 R(27,28) 1.405 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0839 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4059 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4328 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3878 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0841 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0832 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.843 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.4142 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.5161 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.3007 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.5226 -DE/DX = 0.0 ! ! A6 A(7,8,13) 121.0843 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.3761 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.5104 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.217 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2152 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5664 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.4429 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.8694 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.6877 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.6497 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.5279 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.1096 -DE/DX = 0.0 ! ! A18 A(14,13,42) 109.9016 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.9528 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.6774 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.8904 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.957 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.0083 -DE/DX = 0.0 ! ! A24 A(13,14,15) 110.9228 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.2175 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.908 -DE/DX = 0.0 ! ! A27 A(14,15,16) 120.1726 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.988 -DE/DX = 0.0 ! ! A29 A(16,15,20) 117.7788 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.8036 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.3531 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.779 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.1538 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.6219 -DE/DX = 0.0 ! ! A35 A(16,17,18) 122.1711 -DE/DX = 0.0 ! ! A36 A(17,18,19) 118.8914 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.2456 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.8044 -DE/DX = 0.0 ! ! A39 A(18,19,20) 118.7092 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.1048 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.3741 -DE/DX = 0.0 ! ! A42 A(15,20,19) 123.484 -DE/DX = 0.0 ! ! A43 A(14,21,22) 128.1823 -DE/DX = 0.0 ! ! A44 A(14,21,36) 116.6354 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.1823 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.3939 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.6764 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.8701 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.9324 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.23 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.8367 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.3174 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.3506 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.3302 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.5829 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.3648 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.0524 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.686 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.8005 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.5131 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7853 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.2137 -DE/DX = 0.0 ! ! A63 A(28,27,39) 120.0009 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.9938 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.9729 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.0332 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.757 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.959 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.284 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.7255 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.1968 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.0777 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.0198 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9881 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3899 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.8297 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.0967 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7766 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -166.8593 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -46.487 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 73.5912 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1179 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.6909 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.2301 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.7834 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.1826 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -178.8184 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.0392 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.5415 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.2736 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.7392 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 178.7622 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -1.2506 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 102.4882 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -18.7505 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -137.6412 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -75.8485 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 162.9129 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 44.0222 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.5876 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.753 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.5236 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.945 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 64.759 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -56.2969 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -174.5008 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -175.3645 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 63.5796 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -54.6243 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -55.7778 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.8337 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 64.9625 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.1434 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.2488 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 114.6491 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.4563 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -125.158 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.7366 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 7.2958 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -172.7944 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -109.0777 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 70.8321 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 130.2786 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -49.8116 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -178.3167 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.27 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.0915 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.9552 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 2.7521 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.4815 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -174.4195 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 3.3468 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.9474 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.6137 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 2.899 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.7674 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.501 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 4.205 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.2034 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -173.0907 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -1.9665 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 175.1974 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 175.927 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -1.7913 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 3.7154 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -179.3119 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.1955 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.7771 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.217 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.7213 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.4328 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.0715 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -177.2101 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 2.7984 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.3133 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.6782 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.876 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.3614 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1156 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.647 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8843 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0505 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1074 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9578 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0379 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9605 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.73 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.1926 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0495 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9708 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8733 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1064 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0575 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9701 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9628 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) 0.0096 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0217 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9559 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9506 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0163 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.535205D+01 0.136035D+02 0.453765D+02 x 0.156375D+00 0.397465D+00 0.132580D+01 y -0.419223D+01 -0.106556D+02 -0.355432D+02 z 0.332342D+01 0.844730D+01 0.281772D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.646398D+03 0.957863D+02 0.106577D+03 aniso 0.996889D+03 0.147724D+03 0.164365D+03 xx 0.226562D+03 0.335730D+02 0.373550D+02 yx -0.664289D+02 -0.984375D+01 -0.109526D+02 yy 0.535251D+03 0.793160D+02 0.882509D+02 zx 0.202706D+02 0.300380D+01 0.334217D+01 zy -0.301927D+03 -0.447409D+02 -0.497810D+02 zz 0.117738D+04 0.174470D+03 0.194124D+03 ---------------------------------------------------------------------- Dipole orientation: 16 3.82684710 17.76422112 1.29503793 9 -0.53842771 10.76283791 -9.44049970 9 5.48741169 19.14356138 -9.25591195 8 4.92558143 14.44923610 -2.73531766 1 3.13187467 14.12778149 -2.54996977 7 9.99744845 9.71409119 -6.70865583 7 9.44604756 13.42350522 -8.79418961 7 8.98350178 13.71949599 -6.27594805 7 3.22349082 22.07531455 -1.05340077 7 -0.73573003 34.42941911 5.22505665 6 10.04363511 10.99835532 -8.94498979 6 9.31723102 11.48766346 -5.07855172 6 8.20148701 16.13919329 -5.25621041 6 5.31165518 16.24967534 -4.68444525 6 3.72582495 15.61474147 -7.11184777 6 2.23162304 13.42940742 -7.19181091 6 0.90266729 12.88472564 -9.39107795 6 0.92811177 14.49538271 -11.48579849 6 2.45798679 16.62660613 -11.42787163 6 3.83091200 17.11545952 -9.28526616 6 4.57892690 18.84001716 -3.88458146 6 3.86897928 19.65543906 -1.50701698 6 2.95454791 20.35776539 2.95444525 6 2.72384335 22.50428011 1.39616390 6 1.98438978 25.05084773 2.25835865 6 1.55650423 25.58044362 4.82519986 6 0.85694216 27.98937064 5.59729788 6 0.57412197 29.92100210 3.79778241 6 1.00093527 29.41251425 1.22529605 6 1.69897884 26.99881616 0.47394232 6 -0.14844883 32.40859045 4.58574875 1 10.54170660 10.12793792 -10.72577143 1 9.04715101 11.26438629 -3.06851870 1 2.14468286 12.10506506 -5.63494846 1 -0.32363266 14.06327233 -13.06251152 1 4.59954413 20.28876204 -5.33287906 1 2.63591594 20.23117241 4.96793345 1 1.77160037 24.12194497 6.24701554 1 0.53170482 28.38213123 7.58116654 1 0.78328955 30.90402116 -0.16223460 1 2.02896746 26.59582024 -1.50563480 1 8.69741914 17.58039695 -6.63345820 1 9.21290141 16.48726563 -3.49127382 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.535205D+01 0.136035D+02 0.453765D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.535205D+01 0.136035D+02 0.453765D+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 0.646398D+03 0.957863D+02 0.106577D+03 aniso 0.996889D+03 0.147724D+03 0.164365D+03 xx 0.224626D+03 0.332861D+02 0.370358D+02 yx -0.423236D+02 -0.627172D+01 -0.697823D+01 yy 0.634489D+03 0.940216D+02 0.104613D+03 zx 0.343203D+02 0.508575D+01 0.565866D+01 zy 0.381100D+03 0.564732D+02 0.628349D+02 zz 0.108008D+04 0.160051D+03 0.178081D+03 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RB3LYP\6-31G(d,p)\C21H13F2N5O1 S1\JACOL\28-Mar-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenCh k RB3LYP/6-31G(d,p) Freq\\gaussian input\\0,1\S,2.1767597362,5.3340626 602,7.729683029\F,-0.3503234953,7.448745342,1.3673965954\F,2.902203444 9,10.1734925365,4.8087097022\O,2.6707964839,5.9226349383,5.0142545141\ H,1.7225716536,5.7266870227,4.9696493687\N,5.2564882705,6.0501983526,1 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D. BERNAL Job cpu time: 0 days 2 hours 41 minutes 13.0 seconds. Elapsed time: 0 days 0 hours 40 minutes 20.3 seconds. File lengths (MBytes): RWF= 1457 Int= 0 D2E= 0 Chk= 37 Scr= 1 Normal termination of Gaussian 16 at Tue Mar 28 02:43:50 2023.