Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_B3LYP_opt_diMethylformamide.com Output=isavuconazole_2113413_B3LYP_opt_diMethylformamide.log Initial command: /opt/g16/l1.exe "/tmp/Gau-59933.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= 59935. 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=n,n-diMethylformamide) ---------------------------------------------------------------------- 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=148,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=148/2; 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=148,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=148/2; 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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 = 0.01045 SCF Done: E(RB3LYP) = -1754.75064312 A.U. after 21 cycles NFock= 21 Conv=0.49D-08 -V/T= 2.0077 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.95063 -24.70962 -24.70950 -19.19031 -14.43039 Alpha occ. eigenvalues -- -14.36800 -14.36577 -14.34859 -14.33359 -10.30016 Alpha occ. eigenvalues -- -10.28676 -10.27707 -10.27007 -10.26573 -10.26116 Alpha occ. eigenvalues -- -10.25936 -10.25253 -10.25017 -10.24589 -10.24466 Alpha occ. eigenvalues -- -10.23951 -10.23247 -10.22794 -10.22252 -10.22174 Alpha occ. eigenvalues -- -10.21795 -10.21332 -10.20493 -10.19971 -10.17716 Alpha occ. eigenvalues -- -8.01041 -5.97407 -5.97044 -5.96818 -1.22161 Alpha occ. eigenvalues -- -1.21594 -1.08452 -1.06687 -0.99526 -0.91970 Alpha occ. eigenvalues -- -0.91367 -0.88627 -0.87138 -0.85185 -0.83460 Alpha occ. eigenvalues -- -0.83131 -0.80661 -0.77422 -0.77283 -0.75013 Alpha occ. eigenvalues -- -0.74278 -0.72049 -0.67225 -0.66079 -0.63499 Alpha occ. eigenvalues -- -0.63386 -0.61909 -0.61190 -0.60330 -0.59501 Alpha occ. eigenvalues -- -0.57733 -0.56789 -0.55100 -0.54467 -0.53699 Alpha occ. eigenvalues -- -0.52722 -0.51654 -0.50455 -0.49930 -0.49262 Alpha occ. eigenvalues -- -0.47852 -0.47238 -0.46621 -0.46083 -0.45886 Alpha occ. eigenvalues -- -0.44866 -0.44620 -0.44371 -0.43654 -0.43470 Alpha occ. eigenvalues -- -0.42994 -0.42724 -0.41884 -0.41657 -0.41008 Alpha occ. eigenvalues -- -0.40893 -0.38907 -0.38717 -0.37729 -0.37453 Alpha occ. eigenvalues -- -0.37215 -0.36559 -0.36261 -0.35020 -0.34267 Alpha occ. eigenvalues -- -0.33756 -0.32282 -0.31904 -0.31344 -0.30587 Alpha occ. eigenvalues -- -0.29672 -0.28821 -0.27802 -0.27288 -0.26117 Alpha occ. eigenvalues -- -0.25621 -0.23775 -0.18733 Alpha virt. eigenvalues -- -0.15528 -0.07532 -0.02749 -0.01943 -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 0.008871 -0.000000 0.002894 5 H 0.000000 0.000000 -0.000164 0.000747 -0.000000 -0.000031 6 N 0.000000 -0.042482 -0.031977 0.000005 0.000000 -0.000000 7 N 0.000000 -0.048830 0.003663 -0.000040 -0.000000 -0.000006 8 N 0.000000 0.005583 -0.042019 0.000128 -0.000000 0.000018 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000453 10 N 0.897930 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.398403 0.005172 -0.000006 0.000000 -0.000000 12 C 0.000000 0.005925 0.386349 0.000643 -0.000000 -0.000005 13 C 0.000000 -0.000146 0.001540 -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 -0.045489 0.000508 -0.009203 16 C 0.000000 0.000004 0.000043 0.353001 0.005747 -0.000236 17 C 0.000000 0.000001 0.000000 -0.020613 -0.043289 0.000009 18 C -0.000000 0.000000 0.000000 0.006688 0.358851 -0.000014 19 C -0.000000 0.000000 0.000000 -0.000059 -0.033819 0.000152 20 C 0.000000 -0.000000 -0.000004 0.004106 0.003061 0.000637 21 C -0.000000 -0.000000 0.000033 0.000568 0.000002 0.342837 22 C 0.000000 -0.000000 0.000000 -0.000005 -0.000000 -0.027847 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 -0.041512 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.218683 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041588 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004713 -0.000000 -0.000000 0.000000 -0.000000 -0.000009 31 C 4.708239 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.549697 -0.000141 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000141 0.512753 0.000068 0.000000 -0.000001 34 H -0.000000 0.000000 0.000068 0.581521 -0.000150 -0.000028 35 H 0.000000 0.000000 0.000000 -0.000150 0.595476 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000028 0.000000 0.519735 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 0.001230 -0.000009 -0.000000 0.000073 37 38 39 40 41 42 1 S -0.027273 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 0.004609 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.028221 9 N 0.004339 -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 -0.006967 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 0.001747 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 0.355572 0.004955 0.000006 0.000001 0.000577 0.000000 24 C -0.005928 -0.012106 -0.000179 -0.000175 -0.013027 -0.000000 25 C -0.005981 -0.035424 0.002940 0.003163 -0.040890 -0.000000 26 C 0.002611 0.367274 -0.029477 0.000557 0.005040 0.000000 27 C 0.000096 -0.032839 0.374319 0.004423 0.000478 -0.000000 28 C 0.000000 0.003604 -0.041029 -0.041958 0.003781 0.000000 29 C 0.000003 0.000553 0.004330 0.374971 -0.036185 0.000000 30 C -0.000220 0.004994 0.000623 -0.029956 0.371835 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 0.477486 0.002265 -0.000002 0.000000 -0.000010 0.000000 38 H 0.002265 0.574708 -0.004987 0.000015 -0.000142 0.000000 39 H -0.000002 -0.004987 0.561201 -0.000145 0.000015 0.000000 40 H 0.000000 0.000015 -0.000145 0.563381 -0.004931 0.000000 41 H -0.000010 -0.000142 0.000015 -0.004931 0.562353 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.529774 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.020144 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 -0.035743 9 N -0.000028 10 N 0.000000 11 C -0.000222 12 C -0.001007 13 C 0.378760 14 C -0.037936 15 C 0.005558 16 C 0.000007 17 C -0.000000 18 C 0.000000 19 C -0.000000 20 C 0.000021 21 C -0.002546 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 0.001230 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 -0.020144 43 H 0.542105 Mulliken charges: 1 1 S 0.367074 2 F -0.301955 3 F -0.311171 4 O -0.567105 5 H 0.343737 6 N -0.499886 7 N -0.294739 8 N -0.270148 9 N -0.494489 10 N -0.526681 11 C 0.211106 12 C 0.292766 13 C -0.026382 14 C 0.185132 15 C 0.021164 16 C -0.200954 17 C 0.341724 18 C -0.182467 19 C -0.188440 20 C 0.290638 21 C -0.066064 22 C 0.090761 23 C -0.303849 24 C 0.291770 25 C 0.096032 26 C -0.129922 27 C -0.090677 28 C 0.099461 29 C -0.085565 30 C -0.112884 31 C 0.260733 32 H 0.131995 33 H 0.158952 34 H 0.122147 35 H 0.113710 36 H 0.173877 37 H 0.194994 38 H 0.127346 39 H 0.138268 40 H 0.136742 41 H 0.133900 42 H 0.162936 43 H 0.166409 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.367074 2 F -0.301955 3 F -0.311171 4 O -0.223368 6 N -0.499886 7 N -0.294739 8 N -0.270148 9 N -0.494489 10 N -0.526681 11 C 0.343101 12 C 0.451719 13 C 0.302964 14 C 0.185132 15 C 0.021164 16 C -0.078807 17 C 0.341724 18 C -0.068757 19 C -0.188440 20 C 0.290638 21 C 0.107813 22 C 0.090761 23 C -0.108855 24 C 0.291770 25 C 0.096032 26 C -0.002576 27 C 0.047591 28 C 0.099461 29 C 0.051177 30 C 0.021016 31 C 0.260733 Electronic spatial extent (au): = 102100.3193 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1957 Y= -9.3121 Z= 6.2255 Tot= 11.2031 Quadrupole moment (field-independent basis, Debye-Ang): XX= -183.8298 YY= -316.1258 ZZ= -185.3480 XY= -9.3576 XZ= 37.8547 YZ= -38.2296 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 44.6047 YY= -87.6913 ZZ= 43.0865 XY= -9.3576 XZ= 37.8547 YZ= -38.2296 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1160.2684 YYY= -5665.8817 ZZZ= -5239.8494 XYY= -538.9565 XXY= -1402.3881 XXZ= -1153.9433 XZZ= 64.1114 YZZ= -2354.3963 YYZ= -2067.5445 XYZ= 194.5390 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7897.1497 YYYY= -81217.1502 ZZZZ= -112270.7298 XXXY= -8378.7982 XXXZ= -5449.8142 YYYX= -10324.4942 YYYZ= -38324.4057 ZZZX= -951.7899 ZZZY= -52664.6739 XXYY= -12433.1160 XXZZ= -12459.8001 YYZZ= -36296.3305 XXYZ= -9019.6277 YYXZ= -956.1435 ZZXY= 21.8751 N-N= 2.786758113427D+03 E-N=-9.679316274689D+03 KE= 1.741325485746D+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 -0.001498981 0.001804815 0.004961348 2 9 -0.002019996 -0.003023227 -0.003222424 3 9 0.003234398 0.002934673 0.002979478 4 8 -0.002441546 0.002057896 -0.000086722 5 1 0.002656738 -0.000850584 -0.000150493 6 7 0.000434988 0.001515556 -0.002498319 7 7 -0.000048906 -0.001933193 -0.000232984 8 7 -0.000307541 -0.002284287 -0.001900608 9 7 -0.000584546 0.000128752 0.002611210 10 7 -0.000302422 0.000472360 0.001100953 11 6 0.000950492 0.001446199 -0.003314568 12 6 -0.001565387 0.000705333 0.005790675 13 6 0.000771097 0.000659596 0.004279906 14 6 -0.002058024 -0.004738402 -0.001712590 15 6 0.002799087 0.000692153 0.002804690 16 6 0.000540136 -0.001408211 -0.001660055 17 6 0.001125523 0.003725543 0.003507470 18 6 -0.000854467 -0.006777490 0.000306733 19 6 0.003143520 0.014553604 0.002555547 20 6 -0.007228372 -0.009370376 -0.007359957 21 6 0.000139897 0.000012202 0.002180325 22 6 0.000541073 -0.003261496 -0.002112847 23 6 0.002038017 -0.003799352 -0.006345203 24 6 -0.000020009 0.006076774 -0.000809510 25 6 -0.000308902 0.000303861 0.000762777 26 6 0.000323859 -0.002048208 -0.000426006 27 6 -0.000293479 -0.000818080 0.001560760 28 6 0.000349748 -0.000745904 -0.001170661 29 6 -0.000196228 0.002318934 0.000014907 30 6 0.000012607 0.000424533 -0.000144598 31 6 0.000475735 -0.000621056 -0.001801170 32 1 0.000057653 0.000044971 -0.000013337 33 1 0.000124284 0.000659524 0.000254522 34 1 -0.000373424 0.000282841 0.000940535 35 1 0.000152143 0.000013946 -0.000575046 36 1 0.000323979 0.000054312 -0.000008410 37 1 0.000258064 -0.000006440 -0.000456320 38 1 -0.000255198 0.000820783 0.000468614 39 1 0.000202650 -0.000093056 -0.000828546 40 1 0.000178591 -0.000406433 -0.000544873 41 1 -0.000270005 0.000254966 0.000857601 42 1 0.000120023 -0.000631411 0.000333618 43 1 -0.000326870 0.000853080 -0.000896421 ------------------------------------------------------------------- Cartesian Forces: Max 0.014553604 RMS 0.002628517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008856008 RMS 0.001385234 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=-1.61247884D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03562435 RMS(Int)= 0.00058361 Iteration 2 RMS(Cart)= 0.00090835 RMS(Int)= 0.00002121 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00002121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.39466 -0.00192 0.00000 -0.00725 -0.00725 3.38741 R2 3.23247 -0.00573 0.00000 -0.01657 -0.01658 3.21589 R3 2.54876 0.00477 0.00000 0.00860 0.00860 2.55737 R4 2.58643 0.00527 0.00000 0.01026 0.01026 2.59670 R5 1.83702 -0.00246 0.00000 -0.00464 -0.00464 1.83238 R6 2.69158 -0.00120 0.00000 -0.00287 -0.00287 2.68871 R7 2.57972 0.00002 0.00000 0.00045 0.00045 2.58017 R8 2.49462 0.00444 0.00000 0.00731 0.00730 2.50193 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 -0.00622 -0.00622 2.55623 R12 2.73351 0.00166 0.00000 0.00428 0.00428 2.73779 R13 2.53464 0.00130 0.00000 0.00234 0.00235 2.53698 R14 2.55185 -0.00310 0.00000 -0.00555 -0.00555 2.54631 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 2.05500 R20 2.06773 -0.00123 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 -0.00206 2.64673 R24 2.64386 0.00093 0.00000 0.00213 0.00212 2.64598 R25 2.62879 -0.00050 0.00000 -0.00143 -0.00146 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 2.65031 R28 2.59689 0.00549 0.00000 0.01116 0.01119 2.60808 R29 2.05678 0.00025 0.00000 0.00071 0.00071 2.05749 R30 2.57961 0.00203 0.00000 0.00422 0.00425 2.58386 R31 2.62325 -0.00246 0.00000 -0.00515 -0.00515 2.61810 R32 2.04842 0.00005 0.00000 0.00014 0.00014 2.04856 R33 2.64031 0.00413 0.00000 0.00890 0.00890 2.64921 R34 2.04286 -0.00029 0.00000 -0.00080 -0.00080 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 -0.00253 -0.00253 2.04868 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 2.65670 R43 2.70837 -0.00073 0.00000 -0.00179 -0.00179 2.70658 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 -0.00134 -0.00137 1.54652 A2 1.89215 0.00241 0.00000 0.01492 0.01492 1.90706 A3 1.78737 0.00100 0.00000 0.00595 0.00595 1.79332 A4 1.78223 0.00214 0.00000 0.00796 0.00796 1.79019 A5 1.90994 -0.00017 0.00000 -0.00165 -0.00166 1.90828 A6 2.10594 0.00150 0.00000 0.00648 0.00648 2.11242 A7 2.26689 -0.00133 0.00000 -0.00479 -0.00479 2.26210 A8 1.96773 -0.00160 0.00000 -0.00605 -0.00605 1.96168 A9 2.01585 -0.00247 0.00000 -0.00999 -0.00999 2.00586 A10 2.14728 0.00126 0.00000 0.00517 0.00517 2.15245 A11 2.12003 0.00121 0.00000 0.00483 0.00483 2.12486 A12 1.92937 -0.00051 0.00000 -0.00226 -0.00227 1.92710 A13 2.21163 0.00080 0.00000 0.00450 0.00450 2.21613 A14 2.14218 -0.00029 0.00000 -0.00222 -0.00222 2.13996 A15 1.97658 -0.00182 0.00000 -0.00818 -0.00817 1.96841 A16 1.87219 0.00073 0.00000 0.00422 0.00423 1.87642 A17 1.90807 0.00029 0.00000 -0.00057 -0.00057 1.90750 A18 1.91521 0.00048 0.00000 0.00289 0.00289 1.91810 A19 1.87827 0.00077 0.00000 0.00370 0.00369 1.88195 A20 1.91326 -0.00046 0.00000 -0.00209 -0.00209 1.91117 A21 1.82967 -0.00005 0.00000 0.00010 0.00013 1.82980 A22 1.94179 0.00024 0.00000 0.00777 0.00775 1.94955 A23 1.94953 0.00083 0.00000 0.00883 0.00881 1.95834 A24 1.93193 0.00017 0.00000 -0.00268 -0.00272 1.92921 A25 1.94615 -0.00131 0.00000 -0.01321 -0.01322 1.93292 A26 1.86633 0.00010 0.00000 -0.00084 -0.00094 1.86539 A27 2.09704 -0.00073 0.00000 -0.00255 -0.00254 2.09451 A28 2.11632 0.00159 0.00000 0.00665 0.00665 2.12297 A29 2.06837 -0.00086 0.00000 -0.00412 -0.00414 2.06423 A30 2.08668 -0.00099 0.00000 -0.00603 -0.00612 2.08056 A31 2.12902 0.00003 0.00000 0.00057 0.00054 2.12956 A32 2.06507 0.00099 0.00000 0.00663 0.00661 2.07167 A33 2.06948 -0.00140 0.00000 -0.00455 -0.00462 2.06487 A34 2.08912 0.00026 0.00000 0.00201 0.00195 2.09106 A35 2.12267 0.00117 0.00000 0.00375 0.00368 2.12636 A36 2.03949 0.00344 0.00000 0.01574 0.01573 2.05521 A37 2.08319 -0.00184 0.00000 -0.00806 -0.00816 2.07503 A38 2.15802 -0.00155 0.00000 -0.00626 -0.00636 2.15166 A39 2.14886 -0.00886 0.00000 -0.03403 -0.03391 2.11495 A40 2.07200 -0.00259 0.00000 -0.01052 -0.01054 2.06146 A41 2.11403 -0.00352 0.00000 -0.01421 -0.01423 2.09980 A42 2.09611 0.00612 0.00000 0.02489 0.02493 2.12104 A43 2.23966 0.00021 0.00000 0.00098 0.00096 2.24062 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-0.00254 -0.00254 2.09824 A63 2.08880 0.00096 0.00000 0.00523 0.00523 2.09402 A64 2.08706 0.00151 0.00000 0.00626 0.00626 2.09332 A65 2.09619 -0.00055 0.00000 -0.00230 -0.00230 2.09390 A66 2.09993 -0.00097 0.00000 -0.00396 -0.00396 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 2.09333 A69 2.09994 0.00002 0.00000 -0.00085 -0.00085 2.09909 A70 2.10783 -0.00012 0.00000 -0.00040 -0.00041 2.10743 A71 2.07426 0.00084 0.00000 0.00506 0.00506 2.07931 A72 2.10110 -0.00072 0.00000 -0.00465 -0.00465 2.09644 A73 3.14000 0.00011 0.00000 0.00604 0.00604 3.14604 A74 3.14136 0.00001 0.00000 0.00034 0.00034 3.14170 D1 -0.00398 -0.00012 0.00000 -0.00912 -0.00913 -0.01311 D2 3.09522 -0.00032 0.00000 -0.01790 -0.01794 3.07728 D3 -0.00325 0.00017 0.00000 0.01142 0.01140 0.00815 D4 3.13117 0.00010 0.00000 0.00521 0.00520 3.13638 D5 -2.92712 -0.00044 0.00000 -0.00083 -0.00083 -2.92795 D6 -0.83825 -0.00013 0.00000 0.00012 0.00009 -0.83815 D7 1.24596 0.00072 0.00000 0.01023 0.01026 1.25621 D8 0.00315 -0.00009 0.00000 -0.00319 -0.00318 -0.00003 D9 3.13732 -0.00005 0.00000 -0.00190 -0.00190 3.13542 D10 -0.00523 0.00004 0.00000 0.00172 0.00172 -0.00350 D11 3.13253 0.00015 0.00000 0.00568 0.00570 3.13822 D12 -0.00348 -0.00006 0.00000 -0.00190 -0.00191 -0.00539 D13 -3.11721 -0.00004 0.00000 -0.00302 -0.00303 -3.12024 D14 0.00019 0.00008 0.00000 0.00320 0.00319 0.00338 D15 -3.13411 0.00005 0.00000 0.00193 0.00193 -3.13218 D16 0.00579 -0.00000 0.00000 0.00005 0.00005 0.00585 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 -0.00225 -0.00224 -0.02402 D20 1.79749 -0.00003 0.00000 -0.00140 -0.00140 1.79609 D21 -0.31827 -0.00001 0.00000 -0.00283 -0.00283 -0.32110 D22 -2.39162 -0.00004 0.00000 -0.00244 -0.00243 -2.39406 D23 -1.30986 -0.00005 0.00000 -0.00288 -0.00289 -1.31275 D24 2.85756 -0.00003 0.00000 -0.00432 -0.00432 2.85324 D25 0.78421 -0.00006 0.00000 -0.00393 -0.00392 0.78029 D26 0.01041 0.00004 0.00000 0.00417 0.00414 0.01455 D27 -3.09044 0.00019 0.00000 0.01243 0.01241 -3.07803 D28 -0.01327 0.00012 0.00000 0.00488 0.00486 -0.00841 D29 3.13833 0.00006 0.00000 0.00058 0.00056 3.13889 D30 1.12870 -0.00007 0.00000 0.00178 0.00177 1.13046 D31 -0.96676 -0.00041 0.00000 -0.00613 -0.00611 -0.97287 D32 -3.04216 0.00019 0.00000 0.00527 0.00526 -3.03689 D33 -3.06315 0.00000 0.00000 0.00378 0.00377 -3.05938 D34 1.12458 -0.00035 0.00000 -0.00412 -0.00411 1.12047 D35 -0.95081 0.00026 0.00000 0.00727 0.00726 -0.94355 D36 -0.98230 0.00017 0.00000 0.00507 0.00507 -0.97723 D37 -3.07776 -0.00017 0.00000 -0.00283 -0.00281 -3.08057 D38 1.13003 0.00044 0.00000 0.00857 0.00856 1.13860 D39 -0.06061 0.00058 0.00000 0.06415 0.06415 0.00354 D40 3.13974 0.00059 0.00000 0.06483 0.06482 -3.07863 D41 1.96639 0.00077 0.00000 0.06737 0.06737 2.03377 D42 -1.11644 0.00079 0.00000 0.06804 0.06804 -1.04840 D43 -2.19372 -0.00066 0.00000 0.04912 0.04912 -2.14461 D44 1.00663 -0.00065 0.00000 0.04979 0.04978 1.05641 D45 0.13199 -0.00027 0.00000 0.00374 0.00372 0.13571 D46 -2.99970 -0.00047 0.00000 -0.00848 -0.00850 -3.00819 D47 -1.90886 0.00009 0.00000 0.00647 0.00650 -1.90236 D48 1.24264 -0.00011 0.00000 -0.00575 -0.00572 1.23692 D49 2.26025 0.00060 0.00000 0.01815 0.01814 2.27838 D50 -0.87144 0.00039 0.00000 0.00593 0.00592 -0.86552 D51 -3.10567 -0.00011 0.00000 -0.00593 -0.00594 -3.11161 D52 -0.04007 0.00032 0.00000 0.01268 0.01267 -0.02740 D53 -0.02124 -0.00005 0.00000 -0.00622 -0.00622 -0.02746 D54 3.04436 0.00039 0.00000 0.01239 0.01238 3.05675 D55 0.05996 -0.00003 0.00000 -0.00235 -0.00237 0.05759 D56 -3.13017 0.00008 0.00000 0.00101 0.00100 -3.12918 D57 -3.02382 -0.00002 0.00000 -0.00173 -0.00176 -3.02558 D58 0.06924 0.00009 0.00000 0.00163 0.00161 0.07084 D59 -3.13339 -0.00030 0.00000 -0.01333 -0.01327 3.13653 D60 -0.05839 0.00025 0.00000 0.00772 0.00774 -0.05065 D61 0.08142 -0.00068 0.00000 -0.03102 -0.03101 0.05041 D62 -3.12677 -0.00014 0.00000 -0.00997 -0.01000 -3.13678 D63 -3.12137 0.00051 0.00000 0.01905 0.01910 -3.10226 D64 0.09330 -0.00003 0.00000 -0.00137 -0.00134 0.09196 D65 0.08756 0.00002 0.00000 -0.00199 -0.00197 0.08559 D66 -2.98096 -0.00052 0.00000 -0.02241 -0.02241 -3.00338 D67 -0.03866 -0.00009 0.00000 -0.00339 -0.00339 -0.04205 D68 3.02642 0.00047 0.00000 0.01797 0.01800 3.04442 D69 3.05255 0.00023 0.00000 0.00727 0.00723 3.05978 D70 -0.03932 0.00008 0.00000 0.00368 0.00366 -0.03566 D71 0.06472 0.00007 0.00000 0.00258 0.00257 0.06728 D72 -3.12323 -0.00008 0.00000 -0.00673 -0.00672 -3.12995 D73 -3.08660 0.00027 0.00000 0.01457 0.01457 -3.07203 D74 0.00863 0.00012 0.00000 0.00527 0.00528 0.01391 D75 0.01005 -0.00019 0.00000 -0.01194 -0.01194 -0.00189 D76 3.14095 -0.00011 0.00000 -0.00729 -0.00731 3.13364 D77 -3.12370 -0.00010 0.00000 -0.00512 -0.00511 -3.12881 D78 0.00719 -0.00003 0.00000 -0.00047 -0.00048 0.00671 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 -0.00475 -0.00475 0.06951 D82 -3.06779 -0.00006 0.00000 -0.00460 -0.00460 -3.07239 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 -0.00172 -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 0.00103 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 -3.14101 D102 -0.00037 0.00001 0.00000 0.00027 0.00027 -0.00010 D103 0.00074 -0.00001 0.00000 -0.00053 -0.00053 0.00021 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 0.008856 0.000002 NO RMS Force 0.001385 0.000001 NO Maximum Displacement 0.183434 0.000006 NO RMS Displacement 0.035880 0.000004 NO Predicted change in Energy=-8.327221D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.179358 5.318663 7.734776 2 9 0 -0.390092 7.448695 1.413006 3 9 0 2.997078 10.169573 4.728133 4 8 0 2.671944 5.915097 5.008945 5 1 0 1.721701 5.724007 4.981433 6 7 0 5.238320 6.076816 1.647470 7 7 0 4.968289 8.143957 2.538250 8 7 0 4.755695 7.183268 3.484559 9 7 0 1.845839 7.708825 8.753889 10 7 0 -0.063673 9.169949 15.990087 11 6 0 5.255286 7.429381 1.461720 12 6 0 4.918507 5.961604 2.927049 13 6 0 4.381048 7.538295 4.838275 14 6 0 2.865193 7.320229 5.121352 15 6 0 1.987361 8.115208 4.078493 16 6 0 1.148713 7.422287 3.196348 17 6 0 0.409771 8.136979 2.260298 18 6 0 0.434000 9.538437 2.212534 19 6 0 1.299918 10.195638 3.062861 20 6 0 2.072004 9.507576 3.957300 21 6 0 2.503328 7.829791 6.465776 22 6 0 2.166134 7.105921 7.597921 23 6 0 1.766314 5.482821 9.377485 24 6 0 1.627311 6.827350 9.749308 25 6 0 1.266540 7.310244 11.096691 26 6 0 1.104898 6.424609 12.176070 27 6 0 0.762821 6.896632 13.435878 28 6 0 0.576451 8.275106 13.638572 29 6 0 0.737806 9.170055 12.566432 30 6 0 1.079321 8.687610 11.311169 31 6 0 0.223284 8.766103 14.936868 32 1 0 5.489371 7.896253 0.514509 33 1 0 4.794962 5.045823 3.485717 34 1 0 1.095921 6.341037 3.184623 35 1 0 -0.258987 10.054242 1.549850 36 1 0 2.499496 8.905978 6.596075 37 1 0 1.631323 4.605087 9.993179 38 1 0 1.249420 5.358346 12.043761 39 1 0 0.640966 6.206182 14.262719 40 1 0 0.594536 10.233450 12.722896 41 1 0 1.204527 9.372335 10.481354 42 1 0 4.638242 8.584638 4.985215 43 1 0 4.944755 6.921903 5.542155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148698 0.000000 3 F 5.765405 5.464994 0.000000 4 O 2.833465 4.965760 4.276112 0.000000 5 H 2.820399 4.490867 4.631825 0.969656 0.000000 6 N 6.854730 5.797935 5.591449 4.232251 4.858640 7 N 6.539442 5.519222 3.575525 4.042939 4.729232 8 N 5.308352 5.553460 3.682014 2.876462 3.684453 9 N 2.619676 7.678256 4.856680 4.233735 4.264544 10 N 9.381565 14.681981 11.713200 11.775532 11.672727 11 C 7.298472 5.645622 4.824688 4.642147 5.270949 12 C 5.570507 5.717078 4.964151 3.063250 3.807428 13 C 4.261916 5.874034 2.975084 2.363248 3.222462 14 C 3.362532 4.936113 2.879371 1.422806 1.968521 15 C 4.607160 3.633366 2.379491 2.484931 2.569770 16 C 5.107327 2.355616 3.648342 2.806665 2.529625 17 C 6.406578 1.353300 4.112882 4.196337 3.866286 18 C 7.165747 2.384407 3.646360 5.094792 4.886191 19 C 6.810660 3.622685 2.377848 4.898238 4.884087 20 C 5.641616 4.095648 1.374113 3.791014 3.935347 21 C 2.832151 5.835032 2.955972 2.411813 2.692312 22 C 1.792539 6.701116 4.279265 2.894253 2.992193 23 C 1.701777 8.482197 6.715422 4.482317 4.402889 24 C 2.576671 8.599414 6.185379 4.939079 4.894784 25 C 4.012743 9.825343 7.192292 6.401738 6.334012 26 C 4.701348 10.914545 8.548500 7.354108 7.254936 27 C 6.082691 12.090634 9.567072 8.696054 8.589071 28 C 6.794459 12.291526 9.425729 9.188645 9.097569 29 C 6.344778 11.341700 8.218411 8.452884 8.389012 30 C 5.034926 10.083041 7.015010 7.066916 7.018630 31 C 8.220779 13.601714 10.671547 10.615452 10.517143 32 H 8.350593 5.964536 5.397605 5.662405 6.234372 33 H 4.997032 6.079039 5.570350 2.753738 3.484542 34 H 4.787794 2.563936 4.544723 2.448147 2.000213 35 H 8.162386 2.612430 4.551565 6.139074 5.869398 36 H 3.777295 6.110450 2.309430 3.390294 3.651982 37 H 2.431032 9.262375 7.781356 5.257528 5.135927 38 H 4.408369 10.957669 8.928641 7.198762 7.087541 39 H 6.765234 12.950755 10.590943 9.478499 9.356429 40 H 7.179703 11.689224 8.348204 9.081235 9.029719 41 H 4.992619 9.406281 6.078517 6.637248 6.620189 42 H 4.926742 6.271777 2.295982 3.315621 4.085271 43 H 3.876259 6.766681 3.873427 2.542369 3.483883 6 7 8 9 10 6 N 0.000000 7 N 2.267041 0.000000 8 N 2.198194 1.365145 0.000000 9 N 8.041987 6.969448 6.042293 0.000000 10 N 15.600938 14.398793 13.548485 7.625201 0.000000 11 C 1.365365 1.323595 2.098105 8.054697 15.569020 12 C 1.323962 2.217275 1.352697 6.815140 14.344287 13 C 3.612764 2.449856 1.448775 4.667805 12.115311 14 C 4.386987 3.431320 2.504366 3.792811 11.407416 15 C 4.542427 3.355459 2.980762 4.695157 12.132819 16 C 4.575390 3.942470 3.626365 5.608418 12.969348 17 C 5.285329 4.566989 4.614698 6.664257 13.776730 18 C 5.948412 4.755044 5.083495 6.937585 13.791463 19 C 5.871884 4.235747 4.603759 6.234586 13.039349 20 C 5.208741 3.501661 3.581632 5.127759 12.225509 21 C 5.811124 4.647601 3.791939 2.383775 9.954799 22 C 6.775341 5.876212 4.861230 1.342514 8.925285 23 C 8.494750 8.006836 6.823085 2.313070 7.789113 24 C 8.901823 8.055740 7.011458 1.347447 6.877102 25 C 10.323960 9.361888 8.374657 2.446054 5.401231 26 C 11.316251 10.524710 9.457602 3.729548 4.842436 27 C 12.636009 11.747344 10.726320 4.873767 3.517819 28 C 13.051897 11.938283 11.034590 5.078597 2.596176 29 C 12.208459 10.932260 10.127743 4.230652 3.516217 30 C 10.839769 9.611646 8.776935 2.843458 4.840595 31 C 14.456518 13.290142 12.417870 6.479178 1.163919 32 H 2.158003 2.104379 3.141310 9.010984 16.490971 33 H 2.153756 3.244407 2.137806 6.598678 14.034744 34 H 4.426299 4.320134 3.767395 5.783592 13.165383 35 H 6.786002 5.652481 6.093655 7.863170 14.468607 36 H 6.324081 4.810568 4.211852 2.552763 9.740995 37 H 9.210172 8.901399 7.666215 3.348888 7.724888 38 H 11.158422 10.580377 9.427844 4.087020 5.641456 39 H 13.427468 12.646892 11.578188 5.835827 3.502033 40 H 12.708555 11.279304 10.581385 4.867495 3.498402 41 H 10.255214 8.875118 8.146039 2.482475 5.656451 42 H 4.217795 2.508140 2.056599 4.771527 11.981562 43 H 3.996113 3.243056 2.082727 4.531861 11.802430 11 12 13 14 15 11 C 0.000000 12 C 2.101185 0.000000 13 C 3.489596 2.535271 0.000000 14 C 4.372341 3.298018 1.557403 0.000000 15 C 4.242310 3.815160 2.576787 1.578016 0.000000 16 C 4.457906 4.051847 3.627310 2.581155 1.400590 17 C 4.961596 5.050297 4.772360 3.857694 2.407301 18 C 5.315698 5.780577 5.145316 4.392308 2.814306 19 C 5.085348 5.571325 4.439248 3.867227 2.415011 20 C 4.547538 4.662393 3.160042 2.601663 1.400193 21 C 5.724874 4.673949 2.501912 1.482591 2.459025 22 C 6.877532 5.540944 3.564890 2.582248 3.665650 23 C 8.866869 7.195393 5.627276 4.764270 5.920949 24 C 9.066905 7.623956 5.675100 4.815938 5.826350 25 C 10.428661 9.049793 6.994280 6.185505 7.100891 26 C 11.533975 10.015107 8.112749 7.325969 8.319111 27 C 12.800255 11.339290 9.349978 8.586661 9.515518 28 C 13.072203 11.787386 9.615773 8.870917 9.664954 29 C 12.114133 10.985906 8.698292 7.960958 8.644027 30 C 10.771884 9.615817 7.356677 6.585811 7.311893 31 C 14.446020 13.196442 10.989818 10.267161 11.019979 32 H 1.081653 3.144694 4.477886 5.333021 5.001399 33 H 3.160666 1.079828 2.865861 3.401799 4.201801 34 H 4.631761 3.849997 3.867823 2.800010 2.177464 35 H 6.107772 6.741870 6.218815 5.476400 3.898714 36 H 6.011350 5.289868 2.915589 2.196166 2.688088 37 H 9.689971 7.910494 6.537411 5.712191 6.887032 38 H 11.502859 9.845840 8.153423 7.374243 8.461108 39 H 13.662129 12.118358 10.226578 9.473800 10.448714 40 H 12.505978 11.528400 9.152529 8.451403 9.008474 41 H 10.076583 9.082635 6.730404 5.974828 6.571897 42 H 3.759040 3.345878 1.087461 2.181964 2.840718 43 H 4.123580 2.785972 1.092315 2.158777 3.508911 16 17 18 19 20 16 C 0.000000 17 C 1.390326 0.000000 18 C 2.440655 1.402482 0.000000 19 C 2.780675 2.382130 1.380139 0.000000 20 C 2.404151 2.742511 2.393370 1.367321 0.000000 21 C 3.562331 4.707801 5.029082 4.315699 3.048517 22 C 4.528695 5.712977 6.157907 5.555488 4.362445 23 C 6.507643 7.716159 8.340241 7.893203 6.757995 24 C 6.597295 7.699532 8.097960 7.494073 6.397556 25 C 7.902017 8.916243 9.197077 8.536337 7.513185 26 C 9.035081 10.086522 10.460310 9.864546 8.831090 27 C 10.260273 11.249741 11.534761 10.898229 9.918388 28 C 10.492608 11.380333 11.496549 10.772999 9.873332 29 C 9.540546 10.362975 10.364903 9.575263 8.718438 30 C 8.213172 9.092291 9.161087 8.387932 7.465732 31 C 11.853357 12.693541 12.749493 12.008112 11.158784 32 H 5.124277 5.376621 5.580039 5.415974 5.111514 33 H 4.361932 5.503344 6.389255 6.238167 5.248251 34 H 1.082601 2.133210 3.406826 3.861915 3.402460 35 H 3.408777 2.151249 1.088777 2.177012 3.395318 36 H 3.947670 4.874143 4.886892 3.947887 2.740037 37 H 7.373360 8.588590 9.290316 8.910297 7.788480 38 H 9.085523 10.204997 10.714061 10.200908 9.125985 39 H 11.144564 12.158929 12.504149 11.907427 10.915527 40 H 9.948109 10.672173 10.534539 9.685828 8.918827 41 H 7.541692 8.351257 8.306304 7.464648 6.582863 42 H 4.089978 5.050300 5.125734 4.175545 2.914447 43 H 4.490337 5.728269 6.187046 5.490817 4.177340 21 22 23 24 25 21 C 0.000000 22 C 1.385438 0.000000 23 C 3.811759 2.441549 0.000000 24 C 3.543145 2.235263 1.401903 0.000000 25 C 4.821302 3.618344 2.558304 1.476070 0.000000 26 C 6.044634 4.748669 3.025973 2.514814 1.405537 27 C 7.244479 6.007897 4.413209 3.787207 2.428292 28 C 7.440441 6.354805 5.231586 4.280967 2.805056 29 C 6.490869 5.566586 4.982260 3.770368 2.428703 30 C 5.122644 4.179846 3.805493 2.490035 1.406482 31 C 8.822396 7.771165 6.638345 5.713216 4.237318 32 H 6.658712 7.864048 9.911516 10.066756 11.408694 33 H 4.677908 5.297638 6.639022 7.241577 8.689321 34 H 3.868223 4.605171 6.287885 6.604087 7.973036 35 H 6.061757 7.152131 9.288251 9.011219 10.049823 36 H 1.084053 2.086871 4.471219 3.876117 4.931744 37 H 4.858156 3.503920 1.080610 2.235607 2.944262 38 H 6.228503 4.864142 2.718769 2.750507 2.169594 39 H 8.179048 6.896028 5.065094 4.661503 3.410869 40 H 6.969405 6.206184 5.927336 4.637927 3.411929 41 H 4.493461 3.791504 4.081967 2.681714 2.152837 42 H 2.705497 3.888978 6.096005 5.903419 7.095252 43 H 2.763675 3.461325 5.184901 5.358593 6.673301 26 27 28 29 30 26 C 0.000000 27 C 1.388142 0.000000 28 C 2.417128 1.405706 0.000000 29 C 2.797252 2.434135 1.405864 0.000000 30 C 2.422784 2.796813 2.416576 1.387469 0.000000 31 C 3.725835 2.457436 1.432263 2.459039 3.726211 32 H 12.545172 13.794974 14.018607 13.017250 11.689425 33 H 9.541481 10.894465 11.458821 10.767043 9.397144 34 H 8.991839 10.271702 10.644037 9.805607 8.458572 35 H 11.311542 12.340675 12.247469 11.096868 9.946965 36 H 6.264059 7.337330 7.327541 6.230446 4.929168 37 H 2.890120 4.225831 5.279269 5.315914 4.325367 38 H 1.084116 2.130984 3.391724 3.881245 3.413155 39 H 2.148732 1.084084 2.161983 3.416331 3.880888 40 H 3.881592 3.416287 2.161921 1.084350 2.148862 41 H 3.401629 3.879874 3.400944 2.146229 1.083106 42 H 8.298111 9.448913 9.564233 8.545816 7.259079 43 H 7.681187 8.933089 9.298667 8.490765 7.165252 31 32 33 34 35 31 C 0.000000 32 H 15.378321 0.000000 33 H 12.879037 4.175552 0.000000 34 H 12.031529 5.371276 3.930795 0.000000 35 H 13.457494 6.226754 7.373890 4.277400 0.000000 36 H 8.646937 6.851594 5.462993 4.492989 5.864480 37 H 6.613372 10.749953 7.249133 7.046745 10.225281 38 H 4.586483 12.543597 9.268693 8.914795 11.595211 39 H 2.679950 14.675717 11.608010 11.088255 13.312947 40 H 2.681903 13.359139 11.396514 10.314112 11.207032 41 H 4.602386 10.948822 8.974903 7.902078 9.076268 42 H 10.888534 4.602772 3.846591 4.563323 6.159897 43 H 10.674924 5.150067 2.787661 4.550701 7.268355 36 37 38 39 40 36 H 0.000000 37 H 5.549027 0.000000 38 H 6.620096 2.217687 0.000000 39 H 8.337894 4.666186 2.452104 0.000000 40 H 6.552021 6.340721 4.965554 4.311856 0.000000 41 H 4.121871 4.811146 4.307580 4.963956 2.477522 42 H 2.696733 7.068104 8.468539 10.378216 8.884922 43 H 3.320632 6.013159 7.640098 9.751057 9.025175 41 42 43 41 H 0.000000 42 H 6.528278 0.000000 43 H 6.662553 1.780118 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): 0.3093017 0.0577245 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 2787.3521723875 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-59935.chk" B after Tr= -0.039639 0.015459 -0.008897 Rot= 0.999999 -0.000188 -0.000071 0.001384 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 3.66D-15 for 201. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3367 1159. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1384. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3021 857. Error on total polarization charges = 0.01042 SCF Done: E(RB3LYP) = -1754.75152309 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 -0.000160345 0.001712145 0.002450790 2 9 -0.001429482 -0.001017849 -0.001175733 3 9 0.001644780 0.001725848 0.002940057 4 8 -0.000097692 0.002128898 0.000806251 5 1 0.000496156 -0.000050742 0.000234001 6 7 0.000565075 -0.001025330 -0.001226953 7 7 0.000136308 0.001541206 0.001042608 8 7 0.000520351 0.000032000 -0.002866195 9 7 -0.000590727 -0.001120915 0.002561150 10 7 -0.000018595 -0.000140372 0.000101392 11 6 -0.000796431 -0.001565497 0.002103615 12 6 -0.000111404 0.000863034 0.000461046 13 6 0.000791068 0.000328381 0.001441248 14 6 -0.001083566 -0.002123615 -0.002493754 15 6 0.002455368 0.000356701 0.002438152 16 6 -0.000421340 -0.000283227 -0.000453538 17 6 0.001255264 0.002872559 0.000839577 18 6 -0.000594325 -0.005523949 -0.000142563 19 6 0.001684984 0.007830531 0.000886923 20 6 -0.004786540 -0.006294516 -0.003347016 21 6 -0.000184927 0.000087284 0.000581775 22 6 0.000369728 -0.001226429 -0.002832238 23 6 0.000182618 -0.002509054 -0.003231669 24 6 0.000259231 0.004017770 0.000183742 25 6 -0.000077257 -0.000106834 0.000268604 26 6 0.000143070 -0.000251763 -0.000561864 27 6 -0.000169746 0.000468609 0.000562290 28 6 0.000129405 -0.000725782 -0.000285560 29 6 -0.000150100 0.000341606 0.000404706 30 6 0.000210246 -0.000614365 -0.000496161 31 6 -0.000027976 0.000438179 0.000040786 32 1 -0.000099377 -0.000042175 0.000200225 33 1 0.000046938 -0.000019753 -0.000207543 34 1 -0.000405437 0.000137996 -0.000180306 35 1 -0.000111316 -0.000033901 -0.000247444 36 1 0.000296175 0.000466002 -0.000379683 37 1 0.000021078 -0.000015616 0.000092649 38 1 -0.000042506 0.000107003 0.000067180 39 1 0.000005807 0.000049050 -0.000045042 40 1 0.000018450 -0.000111623 -0.000014152 41 1 -0.000013705 0.000089693 -0.000004442 42 1 0.000058695 -0.000597336 -0.000184016 43 1 0.000081999 -0.000193854 -0.000332897 ------------------------------------------------------------------- Cartesian Forces: Max 0.007830531 RMS 0.001573728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004537950 RMS 0.000789039 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= -8.80D-04 DEPred=-8.33D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 5.0454D-01 5.4364D-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 0.00364 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 --- 0.02457 0.02503 0.04237 0.05469 0.05601 Eigenvalues --- 0.06734 0.07495 0.09421 0.12315 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 --- 0.16496 0.17191 0.18307 0.22002 0.22008 Eigenvalues --- 0.22123 0.22969 0.23477 0.23530 0.23662 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 0.26836 0.28310 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 0.35936 Eigenvalues --- 0.38616 0.40547 0.41132 0.41564 0.41889 Eigenvalues --- 0.42214 0.42849 0.43775 0.44778 0.44832 Eigenvalues --- 0.45737 0.45968 0.46076 0.46322 0.47195 Eigenvalues --- 0.47687 0.48195 0.50164 0.50549 0.51091 Eigenvalues --- 0.52440 0.52943 0.52984 0.54574 0.55258 Eigenvalues --- 0.58300 0.61769 1.25602 RFO step: Lambda=-2.29083361D-03 EMin= 2.29999802D-03 Quartic linear search produced a step of 0.09383. Iteration 1 RMS(Cart)= 0.10351742 RMS(Int)= 0.00598276 Iteration 2 RMS(Cart)= 0.01068105 RMS(Int)= 0.00010258 Iteration 3 RMS(Cart)= 0.00010034 RMS(Int)= 0.00008939 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008939 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38741 -0.00127 -0.00068 -0.01578 -0.01647 3.37094 R2 3.21589 -0.00224 -0.00156 -0.03117 -0.03273 3.18316 R3 2.55737 0.00210 0.00081 0.01664 0.01745 2.57481 R4 2.59670 0.00359 0.00096 0.02273 0.02369 2.62039 R5 1.83238 -0.00048 -0.00044 -0.00765 -0.00809 1.82430 R6 2.68871 -0.00219 -0.00027 -0.01016 -0.01043 2.67828 R7 2.58017 -0.00016 0.00004 0.00032 0.00036 2.58053 R8 2.50193 -0.00043 0.00069 0.00959 0.01027 2.51220 R9 2.57975 -0.00134 0.00017 -0.00042 -0.00024 2.57951 R10 2.50123 0.00025 0.00008 0.00164 0.00172 2.50295 R11 2.55623 -0.00016 -0.00058 -0.00920 -0.00978 2.54645 R12 2.73779 0.00058 0.00040 0.00781 0.00821 2.74600 R13 2.53698 0.00184 0.00022 0.00720 0.00743 2.54441 R14 2.54631 -0.00150 -0.00052 -0.01101 -0.01152 2.53479 R15 2.19949 0.00005 0.00009 0.00144 0.00153 2.20102 R16 2.04403 -0.00021 0.00001 -0.00053 -0.00052 2.04351 R17 2.04058 -0.00010 -0.00011 -0.00205 -0.00216 2.03842 R18 2.94306 0.00100 -0.00001 0.00418 0.00418 2.94724 R19 2.05500 -0.00058 -0.00014 -0.00411 -0.00425 2.05075 R20 2.06418 -0.00006 -0.00033 -0.00524 -0.00558 2.05860 R21 2.98202 -0.00075 0.00012 -0.00160 -0.00148 2.98054 R22 2.80169 -0.00021 -0.00002 -0.00104 -0.00106 2.80063 R23 2.64673 0.00053 -0.00019 -0.00174 -0.00204 2.64469 R24 2.64598 -0.00079 0.00020 0.00105 0.00135 2.64733 R25 2.62734 -0.00019 -0.00014 -0.00277 -0.00310 2.62423 R26 2.04582 -0.00012 -0.00009 -0.00167 -0.00175 2.04407 R27 2.65031 -0.00164 0.00009 -0.00284 -0.00284 2.64747 R28 2.60808 0.00320 0.00105 0.02350 0.02465 2.63273 R29 2.05749 0.00021 0.00007 0.00168 0.00175 2.05924 R30 2.58386 0.00172 0.00040 0.01010 0.01069 2.59455 R31 2.61810 -0.00083 -0.00048 -0.00934 -0.00983 2.60827 R32 2.04856 0.00042 0.00001 0.00156 0.00158 2.05014 R33 2.64921 0.00226 0.00084 0.01827 0.01910 2.66832 R34 2.04206 0.00006 -0.00008 -0.00094 -0.00101 2.04105 R35 2.78937 -0.00012 -0.00004 -0.00103 -0.00107 2.78830 R36 2.65608 -0.00003 0.00009 0.00133 0.00143 2.65751 R37 2.65786 -0.00039 0.00017 0.00158 0.00175 2.65962 R38 2.62321 0.00049 -0.00011 -0.00040 -0.00051 2.62270 R39 2.04868 -0.00012 -0.00024 -0.00397 -0.00421 2.04448 R40 2.65640 -0.00038 0.00012 0.00082 0.00094 2.65734 R41 2.04862 -0.00007 -0.00016 -0.00261 -0.00277 2.04585 R42 2.65670 -0.00002 0.00011 0.00166 0.00178 2.65848 R43 2.70658 0.00024 -0.00017 -0.00184 -0.00201 2.70458 R44 2.62194 0.00037 -0.00020 -0.00217 -0.00237 2.61956 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 1.54652 0.00073 -0.00013 0.00110 0.00095 1.54747 A2 1.90706 0.00024 0.00140 0.02268 0.02408 1.93114 A3 1.79332 -0.00157 0.00056 0.00096 0.00152 1.79484 A4 1.79019 -0.00170 0.00075 0.00286 0.00361 1.79380 A5 1.90828 0.00104 -0.00016 0.00219 0.00203 1.91031 A6 2.11242 -0.00019 0.00061 0.00847 0.00907 2.12149 A7 2.26210 -0.00085 -0.00045 -0.01049 -0.01094 2.25116 A8 1.96168 0.00024 -0.00057 -0.00691 -0.00744 1.95423 A9 2.00586 0.00186 -0.00094 -0.00448 -0.00542 2.00044 A10 2.15245 -0.00087 0.00048 0.00290 0.00338 2.15583 A11 2.12486 -0.00099 0.00045 0.00156 0.00201 2.12687 A12 1.92710 0.00037 -0.00021 -0.00150 -0.00172 1.92538 A13 2.21613 -0.00038 0.00042 0.00407 0.00449 2.22061 A14 2.13996 0.00001 -0.00021 -0.00257 -0.00278 2.13718 A15 1.96841 0.00002 -0.00077 -0.01173 -0.01250 1.95591 A16 1.87642 -0.00004 0.00040 0.00678 0.00722 1.88363 A17 1.90750 -0.00032 -0.00005 -0.00626 -0.00632 1.90118 A18 1.91810 0.00022 0.00027 0.00813 0.00841 1.92651 A19 1.88195 0.00008 0.00035 0.00484 0.00511 1.88706 A20 1.91117 0.00003 -0.00020 -0.00180 -0.00202 1.90915 A21 1.82980 -0.00087 0.00001 -0.00295 -0.00298 1.82683 A22 1.94955 0.00051 0.00073 0.01766 0.01837 1.96792 A23 1.95834 0.00046 0.00083 0.01160 0.01240 1.97075 A24 1.92921 0.00146 -0.00026 0.00850 0.00799 1.93720 A25 1.93292 -0.00006 -0.00124 -0.02158 -0.02283 1.91010 A26 1.86539 -0.00141 -0.00009 -0.01294 -0.01312 1.85227 A27 2.09451 0.00102 -0.00024 0.00179 0.00141 2.09591 A28 2.12297 -0.00018 0.00062 0.00918 0.00965 2.13262 A29 2.06423 -0.00081 -0.00039 -0.00939 -0.00990 2.05432 A30 2.08056 -0.00034 -0.00057 -0.01151 -0.01244 2.06812 A31 2.12956 0.00059 0.00005 0.00500 0.00512 2.13468 A32 2.07167 -0.00025 0.00062 0.00749 0.00819 2.07986 A33 2.06487 -0.00028 -0.00043 -0.00771 -0.00809 2.05678 A34 2.09106 -0.00039 0.00018 0.00100 0.00124 2.09230 A35 2.12636 0.00067 0.00035 0.00748 0.00750 2.13385 A36 2.05521 0.00187 0.00148 0.03208 0.03356 2.08878 A37 2.07503 -0.00109 -0.00077 -0.01802 -0.01887 2.05615 A38 2.15166 -0.00079 -0.00060 -0.01330 -0.01399 2.13767 A39 2.11495 -0.00454 -0.00318 -0.06782 -0.07048 2.04446 A40 2.06146 -0.00179 -0.00099 -0.02299 -0.02443 2.03703 A41 2.09980 -0.00136 -0.00134 -0.02621 -0.02799 2.07180 A42 2.12104 0.00319 0.00234 0.05094 0.05331 2.17435 A43 2.24062 -0.00036 0.00009 -0.00054 -0.00048 2.24014 A44 2.03875 -0.00033 -0.00010 -0.00433 -0.00446 2.03429 A45 2.00381 0.00069 0.00002 0.00485 0.00484 2.00866 A46 1.96469 -0.00048 0.00053 0.00598 0.00649 1.97118 A47 2.19141 -0.00021 0.00003 -0.00075 -0.00076 2.19066 A48 2.12592 0.00069 -0.00059 -0.00579 -0.00640 2.11952 A49 1.95261 0.00011 0.00034 0.00538 0.00570 1.95831 A50 2.09666 0.00001 -0.00042 -0.00590 -0.00633 2.09033 A51 2.23383 -0.00011 0.00007 0.00064 0.00070 2.23454 A52 1.99917 -0.00060 -0.00018 -0.00545 -0.00562 1.99356 A53 2.09435 0.00073 0.00045 0.01020 0.01065 2.10500 A54 2.18965 -0.00014 -0.00027 -0.00476 -0.00504 2.18461 A55 2.12112 0.00016 -0.00051 -0.00698 -0.00749 2.11364 A56 2.08531 -0.00022 0.00014 0.00103 0.00116 2.08647 A57 2.07675 0.00007 0.00038 0.00595 0.00632 2.08308 A58 2.10718 -0.00005 -0.00024 -0.00388 -0.00412 2.10306 A59 2.10677 0.00009 0.00035 0.00584 0.00619 2.11296 A60 2.06923 -0.00003 -0.00011 -0.00195 -0.00206 2.06717 A61 2.09092 -0.00004 -0.00025 -0.00395 -0.00421 2.08671 A62 2.09824 0.00003 -0.00024 -0.00341 -0.00365 2.09459 A63 2.09402 0.00001 0.00049 0.00737 0.00786 2.10188 A64 2.09332 0.00007 0.00059 0.00916 0.00975 2.10307 A65 2.09390 0.00009 -0.00022 -0.00283 -0.00305 2.09085 A66 2.09597 -0.00016 -0.00037 -0.00633 -0.00670 2.08927 A67 2.09077 -0.00003 -0.00043 -0.00666 -0.00709 2.08368 A68 2.09333 0.00001 0.00051 0.00773 0.00824 2.10157 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 2.07931 0.00007 0.00047 0.00764 0.00811 2.08742 A72 2.09644 -0.00007 -0.00044 -0.00701 -0.00745 2.08899 A73 3.14604 -0.00037 0.00057 -0.01552 -0.01495 3.13109 A74 3.14170 -0.00002 0.00003 -0.00076 -0.00072 3.14098 D1 -0.01311 0.00026 -0.00086 0.00711 0.00628 -0.00683 D2 3.07728 0.00023 -0.00168 -0.00539 -0.00710 3.07018 D3 0.00815 -0.00028 0.00107 -0.00608 -0.00502 0.00314 D4 3.13638 -0.00003 0.00049 0.00274 0.00320 3.13958 D5 -2.92795 -0.00075 -0.00008 -0.01907 -0.01915 -2.94710 D6 -0.83815 0.00074 0.00001 -0.00126 -0.00137 -0.83952 D7 1.25621 -0.00039 0.00096 0.00257 0.00365 1.25986 D8 -0.00003 0.00015 -0.00030 0.00284 0.00254 0.00251 D9 3.13542 0.00003 -0.00018 -0.00154 -0.00172 3.13370 D10 -0.00350 -0.00006 0.00016 0.00007 0.00022 -0.00328 D11 3.13822 -0.00004 0.00053 0.00571 0.00626 -3.13871 D12 -0.00539 0.00013 -0.00018 0.00416 0.00400 -0.00139 D13 -3.12024 0.00008 -0.00028 -0.00153 -0.00186 -3.12209 D14 0.00338 -0.00017 0.00030 -0.00440 -0.00411 -0.00073 D15 -3.13218 -0.00006 0.00018 -0.00011 0.00007 -3.13211 D16 0.00585 -0.00004 0.00000 -0.00277 -0.00276 0.00309 D17 -3.13587 -0.00005 -0.00035 -0.00812 -0.00845 3.13887 D18 3.11770 0.00004 0.00014 0.00397 0.00409 3.12178 D19 -0.02402 0.00002 -0.00021 -0.00138 -0.00160 -0.02562 D20 1.79609 0.00018 -0.00013 0.00580 0.00564 1.80172 D21 -0.32110 -0.00008 -0.00027 -0.00168 -0.00195 -0.32305 D22 -2.39406 0.00008 -0.00023 0.00004 -0.00015 -2.39421 D23 -1.31275 0.00009 -0.00027 -0.00147 -0.00178 -1.31453 D24 2.85324 -0.00017 -0.00040 -0.00895 -0.00936 2.84388 D25 0.78029 -0.00002 -0.00037 -0.00723 -0.00757 0.77272 D26 0.01455 -0.00015 0.00039 -0.00623 -0.00584 0.00870 D27 -3.07803 -0.00010 0.00116 0.00558 0.00676 -3.07128 D28 -0.00841 -0.00008 0.00046 0.00159 0.00204 -0.00637 D29 3.13889 0.00002 0.00005 0.00357 0.00362 -3.14067 D30 1.13046 0.00012 0.00017 -0.00387 -0.00375 1.12671 D31 -0.97287 -0.00075 -0.00057 -0.02766 -0.02825 -1.00112 D32 -3.03689 0.00011 0.00049 -0.00340 -0.00285 -3.03974 D33 -3.05938 0.00023 0.00035 0.00263 0.00292 -3.05646 D34 1.12047 -0.00063 -0.00039 -0.02116 -0.02158 1.09889 D35 -0.94355 0.00022 0.00068 0.00310 0.00382 -0.93973 D36 -0.97723 0.00045 0.00048 0.00799 0.00844 -0.96879 D37 -3.08057 -0.00042 -0.00026 -0.01580 -0.01606 -3.09663 D38 1.13860 0.00044 0.00080 0.00847 0.00934 1.14794 D39 0.00354 -0.00070 0.00602 -0.15814 -0.15216 -0.14862 D40 -3.07863 -0.00112 0.00608 -0.18947 -0.18354 3.02102 D41 2.03377 -0.00055 0.00632 -0.14559 -0.13913 1.89463 D42 -1.04840 -0.00097 0.00638 -0.17692 -0.17051 -1.21891 D43 -2.14461 -0.00064 0.00461 -0.17483 -0.17016 -2.31476 D44 1.05641 -0.00106 0.00467 -0.20616 -0.20153 0.85488 D45 0.13571 -0.00042 0.00035 -0.01321 -0.01291 0.12280 D46 -3.00819 -0.00038 -0.00080 -0.02533 -0.02615 -3.03434 D47 -1.90236 0.00042 0.00061 -0.00285 -0.00208 -1.90445 D48 1.23692 0.00046 -0.00054 -0.01497 -0.01533 1.22159 D49 2.27838 -0.00046 0.00170 0.00724 0.00880 2.28718 D50 -0.86552 -0.00042 0.00056 -0.00488 -0.00444 -0.86996 D51 -3.11161 0.00001 -0.00056 -0.01354 -0.01416 -3.12577 D52 -0.02740 -0.00005 0.00119 0.00689 0.00803 -0.01937 D53 -0.02746 0.00043 -0.00058 0.01735 0.01647 -0.01099 D54 3.05675 0.00038 0.00116 0.03779 0.03866 3.09541 D55 0.05759 -0.00072 -0.00022 -0.03205 -0.03239 0.02520 D56 -3.12918 0.00015 0.00009 0.01119 0.01112 -3.11806 D57 -3.02558 -0.00119 -0.00016 -0.06320 -0.06340 -3.08898 D58 0.07084 -0.00033 0.00015 -0.01997 -0.01990 0.05095 D59 3.13653 0.00003 -0.00124 -0.01818 -0.01950 3.11703 D60 -0.05065 -0.00008 0.00073 0.00166 0.00218 -0.04848 D61 0.05041 0.00006 -0.00291 -0.03788 -0.04090 0.00951 D62 -3.13678 -0.00006 -0.00094 -0.01804 -0.01923 3.12718 D63 -3.10226 -0.00029 0.00179 0.00608 0.00774 -3.09453 D64 0.09196 -0.00013 -0.00013 -0.00899 -0.00916 0.08280 D65 0.08559 -0.00017 -0.00018 -0.01383 -0.01413 0.07146 D66 -3.00338 -0.00002 -0.00210 -0.02890 -0.03103 -3.03441 D67 -0.04205 0.00024 -0.00032 0.01051 0.01020 -0.03185 D68 3.04442 0.00008 0.00169 0.02623 0.02786 3.07228 D69 3.05978 0.00086 0.00068 0.05067 0.05120 3.11098 D70 -0.03566 -0.00001 0.00034 0.00636 0.00675 -0.02891 D71 0.06728 0.00005 0.00024 0.00584 0.00604 0.07332 D72 -3.12995 -0.00001 -0.00063 -0.00741 -0.00804 -3.13799 D73 -3.07203 0.00002 0.00137 0.01776 0.01913 -3.05291 D74 0.01391 -0.00005 0.00050 0.00452 0.00505 0.01897 D75 -0.00189 0.00028 -0.00112 0.00409 0.00296 0.00107 D76 3.13364 0.00018 -0.00069 0.00204 0.00136 3.13500 D77 -3.12881 0.00000 -0.00048 -0.00553 -0.00603 -3.13485 D78 0.00671 -0.00010 -0.00005 -0.00759 -0.00764 -0.00092 D79 -3.07846 -0.00008 0.00001 -0.00573 -0.00572 -3.08418 D80 0.06283 -0.00007 0.00002 -0.00518 -0.00516 0.05767 D81 0.06951 0.00003 -0.00045 -0.00352 -0.00396 0.06554 D82 -3.07239 0.00004 -0.00043 -0.00297 -0.00340 -3.07579 D83 -3.13940 0.00000 -0.00004 -0.00050 -0.00054 -3.13994 D84 0.00740 -0.00000 -0.00015 -0.00211 -0.00226 0.00514 D85 0.00250 -0.00001 -0.00006 -0.00105 -0.00110 0.00140 D86 -3.13389 -0.00001 -0.00016 -0.00265 -0.00282 -3.13671 D87 3.13984 -0.00001 0.00007 0.00058 0.00065 3.14049 D88 -0.00106 -0.00000 0.00008 0.00109 0.00118 0.00012 D89 -0.00205 -0.00000 0.00008 0.00111 0.00120 -0.00085 D90 3.14024 0.00001 0.00010 0.00162 0.00172 -3.14122 D91 -0.00110 0.00001 -0.00000 0.00024 0.00024 -0.00086 D92 -3.14082 0.00000 -0.00003 -0.00035 -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 -0.00301 D95 -0.00078 0.00000 0.00004 0.00051 0.00055 -0.00023 D96 3.14145 0.00000 -0.00001 -0.00017 -0.00018 3.14127 D97 3.13895 0.00000 0.00007 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 0.00076 D100 -3.14105 -0.00000 -0.00002 -0.00036 -0.00039 -3.14144 D101 -3.14101 -0.00001 0.00004 0.00024 0.00027 -3.14074 D102 -0.00010 -0.00000 0.00003 0.00031 0.00034 0.00024 D103 0.00021 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 0.004538 0.000002 NO RMS Force 0.000789 0.000001 NO Maximum Displacement 0.699639 0.000006 NO RMS Displacement 0.108568 0.000004 NO Predicted change in Energy=-1.404021D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.158022 5.330311 7.734207 2 9 0 -0.131597 7.511856 1.168829 3 9 0 2.626844 10.153258 5.071652 4 8 0 2.658128 5.893294 4.996244 5 1 0 1.719092 5.670996 4.968889 6 7 0 5.242038 6.016216 1.683440 7 7 0 4.967347 8.095679 2.535641 8 7 0 4.742658 7.152402 3.496379 9 7 0 1.839928 7.730807 8.736046 10 7 0 -0.005323 9.152042 15.998953 11 6 0 5.261712 7.364981 1.470866 12 6 0 4.909206 5.924369 2.967218 13 6 0 4.358206 7.520722 4.848450 14 6 0 2.836853 7.294892 5.107061 15 6 0 1.961842 8.104940 4.074663 16 6 0 1.263871 7.431329 3.065848 17 6 0 0.518946 8.178717 2.163105 18 6 0 0.398947 9.570871 2.264357 19 6 0 1.110454 10.254859 3.247656 20 6 0 1.876293 9.502928 4.103901 21 6 0 2.481428 7.817755 6.447470 22 6 0 2.144838 7.107591 7.582120 23 6 0 1.760058 5.506048 9.361516 24 6 0 1.627554 6.861288 9.735075 25 6 0 1.278487 7.340162 11.086349 26 6 0 1.120789 6.442198 12.157072 27 6 0 0.790380 6.906247 13.422645 28 6 0 0.613922 8.285604 13.631570 29 6 0 0.770098 9.194359 12.569085 30 6 0 1.099593 8.718187 11.309609 31 6 0 0.272760 8.769652 14.934507 32 1 0 5.505728 7.815966 0.518791 33 1 0 4.784509 5.022840 3.546229 34 1 0 1.311511 6.357136 2.948136 35 1 0 -0.284206 10.073351 1.580056 36 1 0 2.497260 8.895878 6.567393 37 1 0 1.633303 4.629849 9.980199 38 1 0 1.256173 5.377906 12.017637 39 1 0 0.671259 6.208009 14.241387 40 1 0 0.634005 10.256443 12.731599 41 1 0 1.219607 9.412641 10.488586 42 1 0 4.615850 8.564484 4.996321 43 1 0 4.916625 6.906933 5.554243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.287365 0.000000 3 F 5.528997 5.460589 0.000000 4 O 2.839630 5.005139 4.260746 0.000000 5 H 2.820586 4.610237 4.574412 0.965377 0.000000 6 N 6.825936 5.601581 5.952675 4.203138 4.829544 7 N 6.524159 5.311145 4.017827 4.029585 4.727679 8 N 5.287679 5.413415 3.995408 2.860108 3.674888 9 N 2.620543 7.822891 4.462654 4.246413 4.295217 10 N 9.359045 14.921084 11.284354 11.780196 11.694169 11 C 7.280262 5.403756 5.261433 4.623072 5.258888 12 C 5.535892 5.582473 5.246076 3.030719 3.774614 13 C 4.238668 5.805000 3.158746 2.358099 3.225045 14 C 3.349968 4.936440 2.866289 1.417287 1.976239 15 C 4.596664 3.630167 2.373145 2.495097 2.604353 16 C 5.196861 2.356373 3.645524 2.834773 2.632027 17 C 6.468166 1.362533 4.098987 4.222078 3.949867 18 C 7.141145 2.391903 3.630924 5.108002 4.926085 19 C 6.743716 3.659000 2.374179 4.947334 4.934054 20 C 5.537980 4.075616 1.386649 3.799605 3.931491 21 C 2.819160 5.897926 2.714515 2.416781 2.715867 22 C 1.783824 6.817323 3.976288 2.902540 3.012315 23 C 1.684456 8.644174 6.383636 4.473487 4.395913 24 C 2.574638 8.769175 5.795098 4.945263 4.913421 25 C 4.006237 10.018733 6.775555 6.409853 6.356379 26 C 4.676952 11.110992 8.139002 7.344533 7.254150 27 C 6.059072 12.303366 9.146298 8.690155 8.593855 28 C 6.774725 12.508973 8.989560 9.190799 9.115899 29 C 6.342968 11.558967 7.783218 8.474055 8.430756 30 C 5.038003 10.286228 6.580579 7.089967 7.062144 31 C 8.199244 13.828935 10.233864 10.617556 10.535990 32 H 8.333537 5.682822 5.871920 5.643853 6.224378 33 H 4.952992 6.001277 5.770928 2.716933 3.441053 34 H 4.967638 2.565516 4.544223 2.494649 2.172638 35 H 8.144598 2.598779 4.546630 6.148215 5.905771 36 H 3.766937 6.162053 1.958324 3.392625 3.682476 37 H 2.410489 9.437218 7.455803 5.242744 5.119040 38 H 4.377599 11.143442 8.539873 7.178515 7.070010 39 H 6.732326 13.161929 10.172184 9.461467 9.346954 40 H 7.180761 11.908676 7.915607 9.108780 9.080936 41 H 5.013247 9.607113 5.645529 6.679893 6.687036 42 H 4.898655 6.188374 2.546767 3.311787 4.094415 43 H 3.853293 6.714338 4.001826 2.537643 3.477699 6 7 8 9 10 6 N 0.000000 7 N 2.264038 0.000000 8 N 2.197054 1.365017 0.000000 9 N 8.015823 6.954056 6.017849 0.000000 10 N 15.566057 14.391113 13.522435 7.627233 0.000000 11 C 1.365555 1.324506 2.101739 8.038984 15.556367 12 C 1.329398 2.214548 1.347522 6.779606 14.296733 13 C 3.614138 2.459820 1.453121 4.636729 12.084507 14 C 4.375055 3.434016 2.499339 3.788589 11.408781 15 C 4.565129 3.376645 2.995777 4.677962 12.130740 16 C 4.442905 3.799765 3.516408 5.707248 13.108658 17 C 5.216712 4.464746 4.546503 6.719313 13.879946 18 C 6.035608 4.808333 5.121982 6.880772 13.746927 19 C 6.122325 4.477126 4.783306 6.084849 12.847441 20 C 5.417013 3.740910 3.756342 4.959687 12.048065 21 C 5.793315 4.643214 3.776877 2.378374 9.959673 22 C 6.751161 5.865989 4.841897 1.346444 8.924464 23 C 8.446141 7.974049 6.782788 2.312389 7.775951 24 C 8.866086 8.031799 6.979252 1.341353 6.866586 25 C 10.289668 9.343077 8.345261 2.447804 5.391174 26 C 11.263353 10.492947 9.414347 3.725735 4.834401 27 C 12.586436 11.721291 10.686995 4.872953 3.509145 28 C 13.012586 11.920907 11.002396 5.077111 2.595897 29 C 12.190000 10.931331 10.112607 4.240131 3.516684 30 C 10.822367 9.608827 8.761859 2.854162 4.837253 31 C 14.417556 13.274986 12.386535 6.477356 1.164731 32 H 2.159870 2.106128 3.144617 8.998256 16.486121 33 H 2.160118 3.239916 2.130556 6.552697 13.966501 34 H 4.143033 4.069130 3.564518 5.972110 13.411539 35 H 6.856413 5.692376 6.121569 7.823531 14.450992 36 H 6.299147 4.795484 4.184812 2.548045 9.761295 37 H 9.153207 8.862803 7.620452 3.347619 7.704591 38 H 11.094602 10.538850 9.376367 4.079921 5.629063 39 H 13.365285 12.611271 11.529240 5.830393 3.494872 40 H 12.699422 11.287352 10.573807 4.878272 3.507713 41 H 10.258960 8.889841 8.149327 2.506943 5.650886 42 H 4.226223 2.529481 2.063948 4.731417 11.948154 43 H 3.985272 3.244634 2.079742 4.502077 11.762570 11 12 13 14 15 11 C 0.000000 12 C 2.106820 0.000000 13 C 3.499808 2.528039 0.000000 14 C 4.371129 3.279010 1.559613 0.000000 15 C 4.268072 3.829919 2.585076 1.577234 0.000000 16 C 4.304777 3.945773 3.572194 2.580589 1.399509 17 C 4.861604 5.000306 4.731168 3.849769 2.396132 18 C 5.398339 5.842382 5.153288 4.382286 2.805139 19 C 5.361094 5.767348 4.537173 3.898621 2.455800 20 C 4.792155 4.826664 3.262420 2.608530 1.400908 21 C 5.718528 4.646630 2.483422 1.482029 2.445947 22 C 6.865026 5.508091 3.541557 2.576797 3.651089 23 C 8.830604 7.139970 5.583640 4.739181 5.894554 24 C 9.042011 7.579641 5.636526 4.803013 5.805057 25 C 10.407891 9.005935 6.959069 6.179194 7.086296 26 C 11.497555 9.953575 8.065980 7.305794 8.294421 27 C 12.769035 11.280282 9.307190 8.572516 9.497050 28 C 13.051139 11.736835 9.578512 8.865111 9.653186 29 C 12.111634 10.955404 8.676622 7.972531 8.646519 30 C 10.768252 9.587181 7.334783 6.596623 7.311907 31 C 14.426793 13.145655 10.953503 10.262952 11.010497 32 H 1.081378 3.150995 4.488867 5.333538 5.028604 33 H 3.165513 1.078683 2.849023 3.375171 4.212604 34 H 4.336146 3.623680 3.774583 2.804819 2.178718 35 H 6.172876 6.790419 6.224974 5.468145 3.891328 36 H 5.996701 5.254389 2.882522 2.193410 2.669449 37 H 9.646504 7.847880 6.489768 5.683174 6.859997 38 H 11.455444 9.775140 8.100093 7.343667 8.427665 39 H 13.619730 12.047719 10.175660 9.450239 10.422391 40 H 12.513206 11.505970 9.137717 8.470944 9.018573 41 H 10.092115 9.074809 6.726164 6.005094 6.587822 42 H 3.779520 3.342682 1.085212 2.188369 2.846822 43 H 4.123452 2.767343 1.089363 2.162391 3.514985 16 17 18 19 20 16 C 0.000000 17 C 1.388685 0.000000 18 C 2.442974 1.400980 0.000000 19 C 2.833534 2.415885 1.393183 0.000000 20 C 2.396694 2.713414 2.360316 1.372977 0.000000 21 C 3.614850 4.726247 4.990849 4.249453 2.949290 22 C 4.612768 5.758173 6.115104 5.455532 4.231756 23 C 6.602147 7.778216 8.291265 7.768685 6.605382 24 C 6.703418 7.765267 8.041328 7.339641 6.224971 25 C 8.021032 8.994685 9.142056 8.364735 7.334133 26 C 9.145995 10.161550 10.400744 9.690933 8.648261 27 C 10.380904 11.334465 11.478712 10.716625 9.734523 28 C 10.620109 11.469357 11.441664 10.580651 9.687721 29 C 9.677996 10.458442 10.318281 9.387733 8.542729 30 C 8.345214 9.180779 9.112330 8.207104 7.289808 31 C 11.984927 12.787436 12.696085 11.810590 10.973196 32 H 4.962741 5.263398 5.675025 5.719558 5.373235 33 H 4.292607 5.483395 6.446777 6.400145 5.370280 34 H 1.081673 2.136023 3.410047 3.914382 3.398644 35 H 3.403586 2.138840 1.089702 2.181493 3.370895 36 H 3.990861 4.881168 4.834734 3.845869 2.612068 37 H 7.469473 8.656975 9.245083 8.788700 7.637854 38 H 9.184288 10.271312 10.650928 10.035859 8.945813 39 H 11.257903 12.238945 12.443161 11.723139 10.727405 40 H 10.089834 10.771409 10.492303 9.495903 8.749184 41 H 7.682747 8.445539 8.266587 7.290563 6.419002 42 H 4.030699 4.996054 5.124326 4.266497 3.030225 43 H 4.450810 5.697090 6.191068 5.569191 4.252799 21 22 23 24 25 21 C 0.000000 22 C 1.380238 0.000000 23 C 3.788935 2.424715 0.000000 24 C 3.528779 2.227884 1.412012 0.000000 25 C 4.816052 3.617219 2.563383 1.475502 0.000000 26 C 6.028520 4.735146 3.016650 2.509684 1.406292 27 C 7.234885 5.998902 4.403817 3.781673 2.425863 28 C 7.437591 6.350375 5.222349 4.270691 2.795293 29 C 6.503680 5.578022 4.987199 3.769623 2.427965 30 C 5.134261 4.192938 3.814331 2.491179 1.407410 31 C 8.821231 7.766898 6.627322 5.701877 4.226494 32 H 6.655496 7.854170 9.877223 10.044478 11.391630 33 H 4.640359 5.253805 6.572545 7.186660 8.632240 34 H 3.968306 4.767748 6.485136 6.812973 8.197435 35 H 6.035575 7.121851 9.251507 8.970870 10.014087 36 H 1.084888 2.086108 4.454384 3.863957 4.932203 37 H 4.833450 3.485923 1.080075 2.244869 2.948772 38 H 6.203296 4.843072 2.706530 2.747441 2.172152 39 H 8.161687 6.879427 5.048898 4.652753 3.406576 40 H 6.989309 6.222139 5.932260 4.636095 3.409825 41 H 4.523988 3.823199 4.101688 2.691394 2.157767 42 H 2.686856 3.861968 6.046859 5.855476 7.051624 43 H 2.749115 3.440254 5.140206 5.319721 6.635354 26 27 28 29 30 26 C 0.000000 27 C 1.387871 0.000000 28 C 2.414375 1.406205 0.000000 29 C 2.804841 2.442219 1.406805 0.000000 30 C 2.428739 2.800654 2.411330 1.386213 0.000000 31 C 3.721604 2.454778 1.431201 2.454168 3.718358 32 H 12.512574 13.768498 14.003403 13.020589 11.690585 33 H 9.464885 10.818682 11.390941 10.720494 9.354371 34 H 9.211304 10.501831 10.878483 10.045179 8.691013 35 H 11.270872 12.305779 12.216451 11.074427 9.920462 36 H 6.257774 7.339384 7.336348 6.252398 4.947086 37 H 2.878551 4.212238 5.266517 5.318102 4.332054 38 H 1.081891 2.127636 3.387031 3.886602 3.418084 39 H 2.145062 1.082619 2.166002 3.424127 3.883270 40 H 3.887867 3.424298 2.166693 1.083031 2.145940 41 H 3.408394 3.882648 3.393437 2.139668 1.082011 42 H 8.245964 9.401432 9.521594 8.516649 7.228091 43 H 7.630314 8.884686 9.255118 8.463687 7.139650 31 32 33 34 35 31 C 0.000000 32 H 15.365752 0.000000 33 H 12.809658 4.181756 0.000000 34 H 12.270792 5.061754 3.768259 0.000000 35 H 13.429490 6.304396 7.420604 4.269451 0.000000 36 H 8.658691 6.841247 5.418428 4.577143 5.830654 37 H 6.598046 10.708186 7.174992 7.248240 10.191710 38 H 4.580302 12.499053 9.183681 9.122380 11.548293 39 H 2.683511 14.637870 11.519976 11.312369 13.272644 40 H 2.682135 13.373193 11.357302 10.553661 11.190779 41 H 4.590879 10.968911 8.954060 8.136519 9.058692 42 H 10.847676 4.626060 3.830725 4.470582 6.161014 43 H 10.631300 5.150646 2.756697 4.482289 7.271107 36 37 38 39 40 36 H 0.000000 37 H 5.531065 0.000000 38 H 6.604665 2.202946 0.000000 39 H 8.333613 4.644765 2.444639 0.000000 40 H 6.581815 6.342505 4.969604 4.320957 0.000000 41 H 4.156344 4.827495 4.314907 4.965266 2.466990 42 H 2.658291 7.015411 8.410743 10.323954 8.862976 43 H 3.291762 5.962751 7.583686 9.694230 9.004137 41 42 43 41 H 0.000000 42 H 6.512973 0.000000 43 H 6.655393 1.774604 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): 0.3144122 0.0581431 0.0545878 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 2789.9179085858 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-59935.chk" B after Tr= 0.019946 0.008141 -0.004798 Rot= 0.999999 -0.000522 0.000178 -0.001057 Ang= -0.14 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37892748. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 557. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2930 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1778 1233. Error on total polarization charges = 0.01038 SCF Done: E(RB3LYP) = -1754.74944342 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 0.000469178 -0.000485919 -0.002530654 2 9 -0.000106645 0.002026801 0.002530215 3 9 0.004797818 0.005093856 -0.003484528 4 8 0.003797009 0.000869366 0.000141007 5 1 -0.004593100 0.001059794 -0.001032860 6 7 -0.000396979 -0.002305531 0.001798338 7 7 -0.000799503 0.004050374 0.001431429 8 7 0.001291531 0.003675331 -0.000553089 9 7 -0.000575009 -0.002354899 0.001947891 10 7 0.000463025 -0.000199217 -0.001876006 11 6 -0.001299781 -0.003510868 0.006030379 12 6 0.002159967 -0.000531287 -0.006301611 13 6 -0.001035740 -0.000772117 -0.004853687 14 6 -0.001821897 0.004312026 -0.000523458 15 6 0.000306689 0.000613716 0.001653352 16 6 -0.000030817 -0.000627750 0.000315381 17 6 0.000089430 0.001520156 -0.002815825 18 6 0.000459277 -0.001368673 -0.001754706 19 6 -0.001628612 -0.003930370 -0.001258676 20 6 -0.000973561 -0.001909171 0.001169568 21 6 -0.000244810 -0.002705253 0.005258149 22 6 0.001984879 0.001914243 -0.003693675 23 6 -0.001113917 -0.000038925 0.003590562 24 6 -0.000278817 -0.000037879 0.000817744 25 6 0.000222200 -0.000785550 -0.000628673 26 6 -0.000237977 0.002696535 -0.000318822 27 6 0.000104755 0.001969583 -0.001273013 28 6 -0.000263337 0.000757063 0.000848577 29 6 0.000172971 -0.003017151 0.000470364 30 6 0.000334844 -0.001464369 -0.000628142 31 6 -0.000825037 0.000074179 0.003509798 32 1 -0.000141844 -0.000026200 0.000116323 33 1 -0.000097956 -0.001042150 -0.000572556 34 1 0.000727039 -0.000822994 0.000168255 35 1 -0.000195075 0.000092919 -0.000122229 36 1 -0.001115479 -0.003212280 0.000566814 37 1 -0.000308358 0.000023639 0.001020708 38 1 0.000308025 -0.001107478 -0.000571595 39 1 -0.000268979 0.000157234 0.001176900 40 1 -0.000231270 0.000457414 0.000782863 41 1 0.000341934 -0.000200060 -0.001300394 42 1 -0.000210220 0.002138122 -0.000463346 43 1 0.000764149 -0.001046259 0.001212931 ------------------------------------------------------------------- Cartesian Forces: Max 0.006301611 RMS 0.001972770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012503584 RMS 0.002348366 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=-1.48D+00 Trust test=-1.48D+00 RLast= 4.62D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00816 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 0.04335 0.05464 0.06596 Eigenvalues --- 0.06902 0.07311 0.09295 0.11268 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 --- 0.16317 0.16999 0.19454 0.22001 0.22040 Eigenvalues --- 0.22136 0.22973 0.23483 0.23534 0.23664 Eigenvalues --- 0.23818 0.24072 0.24613 0.24967 0.24992 Eigenvalues --- 0.24994 0.24998 0.24999 0.24999 0.25000 Eigenvalues --- 0.25421 0.26197 0.26711 0.27613 0.31077 Eigenvalues --- 0.33219 0.34351 0.34680 0.34993 0.34997 Eigenvalues --- 0.35123 0.35353 0.35386 0.35406 0.35541 Eigenvalues --- 0.35621 0.35807 0.35871 0.35932 0.36276 Eigenvalues --- 0.38631 0.40560 0.41100 0.41205 0.41929 Eigenvalues --- 0.42504 0.42944 0.43807 0.44777 0.44896 Eigenvalues --- 0.45731 0.45906 0.46074 0.46266 0.47086 Eigenvalues --- 0.47699 0.48051 0.50124 0.50505 0.51064 Eigenvalues --- 0.52462 0.52967 0.53251 0.54505 0.55347 Eigenvalues --- 0.58404 0.61957 1.25641 RFO step: Lambda=-6.73664336D-04 EMin= 2.29968655D-03 Quartic linear search produced a step of -0.71136. Iteration 1 RMS(Cart)= 0.08646098 RMS(Int)= 0.00374551 Iteration 2 RMS(Cart)= 0.00606240 RMS(Int)= 0.00005372 Iteration 3 RMS(Cart)= 0.00002658 RMS(Int)= 0.00005183 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37094 0.00158 0.01172 -0.00677 0.00495 3.37589 R2 3.18316 0.00438 0.02328 -0.01084 0.01245 3.19561 R3 2.57481 -0.00279 -0.01241 0.00646 -0.00595 2.56886 R4 2.62039 0.00255 -0.01685 0.01371 -0.00315 2.61724 R5 1.82430 0.00425 0.00575 -0.00066 0.00509 1.82939 R6 2.67828 -0.00174 0.00742 -0.00838 -0.00096 2.67732 R7 2.58053 -0.00042 -0.00026 -0.00050 -0.00075 2.57978 R8 2.51220 -0.00566 -0.00731 -0.00042 -0.00773 2.50447 R9 2.57951 -0.00279 0.00017 -0.00365 -0.00348 2.57603 R10 2.50295 -0.00015 -0.00122 0.00069 -0.00053 2.50242 R11 2.54645 0.00408 0.00696 -0.00064 0.00631 2.55276 R12 2.74600 -0.00171 -0.00584 0.00223 -0.00362 2.74238 R13 2.54441 0.00200 -0.00528 0.00579 0.00051 2.54492 R14 2.53479 0.00085 0.00819 -0.00493 0.00326 2.53805 R15 2.20102 -0.00189 -0.00109 0.00002 -0.00108 2.19995 R16 2.04351 -0.00015 0.00037 -0.00076 -0.00039 2.04312 R17 2.03842 0.00057 0.00154 -0.00036 0.00118 2.03960 R18 2.94724 0.00068 -0.00297 0.00492 0.00195 2.94919 R19 2.05075 0.00194 0.00302 -0.00095 0.00207 2.05282 R20 2.05860 0.00177 0.00397 -0.00021 0.00376 2.06236 R21 2.98054 0.00079 0.00105 -0.00196 -0.00091 2.97963 R22 2.80063 0.00408 0.00076 0.00262 0.00338 2.80401 R23 2.64469 0.00178 0.00145 0.00146 0.00299 2.64767 R24 2.64733 0.00213 -0.00096 0.00054 -0.00045 2.64688 R25 2.62423 0.00079 0.00221 -0.00103 0.00127 2.62550 R26 2.04407 0.00083 0.00125 -0.00008 0.00117 2.04523 R27 2.64747 -0.00442 0.00202 -0.00684 -0.00480 2.64267 R28 2.63273 -0.00149 -0.01754 0.01124 -0.00636 2.62637 R29 2.05924 0.00024 -0.00124 0.00116 -0.00008 2.05916 R30 2.59455 0.00122 -0.00760 0.00664 -0.00105 2.59350 R31 2.60827 0.00187 0.00699 -0.00300 0.00399 2.61226 R32 2.05014 -0.00315 -0.00112 -0.00114 -0.00226 2.04788 R33 2.66832 -0.00099 -0.01359 0.00862 -0.00498 2.66334 R34 2.04105 0.00060 0.00072 0.00035 0.00107 2.04211 R35 2.78830 -0.00007 0.00076 -0.00063 0.00014 2.78843 R36 2.65751 -0.00079 -0.00101 -0.00017 -0.00119 2.65632 R37 2.65962 -0.00179 -0.00125 -0.00139 -0.00264 2.65698 R38 2.62270 0.00156 0.00036 0.00165 0.00202 2.62472 R39 2.04448 0.00120 0.00299 -0.00046 0.00253 2.04701 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 2.65848 -0.00080 -0.00127 -0.00007 -0.00134 2.65714 R43 2.70458 0.00153 0.00143 0.00103 0.00246 2.70704 R44 2.61956 0.00202 0.00169 0.00121 0.00289 2.62246 R45 2.04663 0.00060 0.00177 -0.00047 0.00130 2.04794 R46 2.04470 0.00090 0.00147 0.00029 0.00176 2.04647 A1 1.54747 0.00170 -0.00067 0.00444 0.00374 1.55121 A2 1.93114 -0.00368 -0.01713 0.00140 -0.01573 1.91542 A3 1.79484 -0.00245 -0.00108 -0.00839 -0.00947 1.78537 A4 1.79380 -0.00423 -0.00257 -0.00980 -0.01236 1.78144 A5 1.91031 0.00133 -0.00144 0.00562 0.00417 1.91448 A6 2.12149 -0.00264 -0.00645 -0.00117 -0.00761 2.11388 A7 2.25116 0.00131 0.00778 -0.00433 0.00346 2.25462 A8 1.95423 0.00308 0.00530 0.00266 0.00792 1.96215 A9 2.00044 0.00470 0.00386 0.01099 0.01485 2.01530 A10 2.15583 -0.00231 -0.00240 -0.00494 -0.00735 2.14848 A11 2.12687 -0.00239 -0.00143 -0.00609 -0.00752 2.11935 A12 1.92538 0.00064 0.00123 0.00157 0.00279 1.92817 A13 2.22061 -0.00135 -0.00319 -0.00262 -0.00580 2.21481 A14 2.13718 0.00071 0.00198 0.00104 0.00302 2.14020 A15 1.95591 0.00323 0.00889 0.00060 0.00950 1.96541 A16 1.88363 -0.00131 -0.00513 -0.00058 -0.00574 1.87790 A17 1.90118 -0.00063 0.00450 -0.00483 -0.00033 1.90084 A18 1.92651 -0.00139 -0.00599 0.00193 -0.00405 1.92246 A19 1.88706 -0.00067 -0.00363 0.00165 -0.00194 1.88512 A20 1.90915 0.00076 0.00143 0.00116 0.00260 1.91175 A21 1.82683 0.00447 0.00212 -0.00181 0.00040 1.82723 A22 1.96792 -0.00407 -0.01307 -0.00289 -0.01589 1.95202 A23 1.97075 -0.00540 -0.00882 -0.01005 -0.01878 1.95197 A24 1.93720 -0.00416 -0.00569 0.00788 0.00212 1.93932 A25 1.91010 -0.00012 0.01624 -0.00270 0.01341 1.92350 A26 1.85227 0.00886 0.00934 0.00948 0.01869 1.87095 A27 2.09591 -0.01055 -0.00100 -0.00854 -0.00952 2.08639 A28 2.13262 0.01250 -0.00687 0.01624 0.00940 2.14202 A29 2.05432 -0.00199 0.00705 -0.00752 -0.00032 2.05400 A30 2.06812 0.00239 0.00885 -0.00256 0.00654 2.07467 A31 2.13468 -0.00182 -0.00364 0.00208 -0.00161 2.13306 A32 2.07986 -0.00056 -0.00582 0.00085 -0.00503 2.07483 A33 2.05678 0.00121 0.00575 -0.00127 0.00437 2.06115 A34 2.09230 -0.00115 -0.00088 -0.00179 -0.00277 2.08953 A35 2.13385 -0.00008 -0.00533 0.00292 -0.00228 2.13157 A36 2.08878 -0.00155 -0.02388 0.01382 -0.01006 2.07872 A37 2.05615 0.00077 0.01343 -0.00835 0.00510 2.06125 A38 2.13767 0.00078 0.00995 -0.00540 0.00458 2.14226 A39 2.04446 0.00464 0.05014 -0.02816 0.02179 2.06626 A40 2.03703 0.00696 0.01738 -0.00529 0.01200 2.04904 A41 2.07180 -0.00352 0.01991 -0.01691 0.00293 2.07473 A42 2.17435 -0.00346 -0.03792 0.02218 -0.01594 2.15841 A43 2.24014 -0.00295 0.00034 -0.00532 -0.00497 2.23517 A44 2.03429 0.00268 0.00317 0.00089 0.00406 2.03835 A45 2.00866 0.00027 -0.00345 0.00444 0.00100 2.00966 A46 1.97118 -0.00337 -0.00462 -0.00340 -0.00803 1.96315 A47 2.19066 0.00111 0.00054 0.00030 0.00085 2.19150 A48 2.11952 0.00228 0.00456 0.00312 0.00769 2.12721 A49 1.95831 -0.00126 -0.00406 0.00012 -0.00398 1.95433 A50 2.09033 0.00153 0.00450 0.00091 0.00541 2.09574 A51 2.23454 -0.00027 -0.00050 -0.00094 -0.00144 2.23309 A52 1.99356 -0.00016 0.00399 -0.00371 0.00025 1.99380 A53 2.10500 -0.00057 -0.00757 0.00470 -0.00287 2.10213 A54 2.18461 0.00073 0.00359 -0.00103 0.00256 2.18717 A55 2.11364 0.00220 0.00533 0.00100 0.00632 2.11996 A56 2.08647 -0.00098 -0.00083 -0.00151 -0.00234 2.08413 A57 2.08308 -0.00122 -0.00450 0.00051 -0.00399 2.07909 A58 2.10306 0.00083 0.00293 -0.00033 0.00260 2.10566 A59 2.11296 -0.00087 -0.00440 0.00081 -0.00359 2.10936 A60 2.06717 0.00004 0.00147 -0.00048 0.00099 2.06816 A61 2.08671 0.00088 0.00299 -0.00025 0.00275 2.08946 A62 2.09459 0.00048 0.00260 0.00021 0.00281 2.09739 A63 2.10188 -0.00136 -0.00559 0.00004 -0.00555 2.09633 A64 2.10307 -0.00207 -0.00694 0.00046 -0.00648 2.09660 A65 2.09085 0.00060 0.00217 0.00018 0.00235 2.09320 A66 2.08927 0.00147 0.00477 -0.00065 0.00412 2.09339 A67 2.08368 0.00151 0.00504 -0.00022 0.00482 2.08850 A68 2.10157 -0.00149 -0.00586 0.00009 -0.00577 2.09580 A69 2.09794 -0.00001 0.00082 0.00012 0.00094 2.09888 A70 2.10677 0.00008 0.00047 -0.00018 0.00030 2.10706 A71 2.08742 -0.00108 -0.00577 0.00076 -0.00501 2.08242 A72 2.08899 0.00101 0.00530 -0.00059 0.00471 2.09371 A73 3.13109 0.00099 0.01064 -0.00677 0.00387 3.13495 A74 3.14098 0.00003 0.00051 -0.00073 -0.00022 3.14076 D1 -0.00683 0.00001 -0.00447 0.01766 0.01318 0.00635 D2 3.07018 0.00049 0.00505 0.01801 0.02303 3.09321 D3 0.00314 -0.00004 0.00357 -0.01920 -0.01568 -0.01254 D4 3.13958 -0.00002 -0.00228 -0.00239 -0.00466 3.13493 D5 -2.94710 0.00202 0.01362 -0.00326 0.01037 -2.93673 D6 -0.83952 -0.00243 0.00097 0.00356 0.00450 -0.83502 D7 1.25986 0.00223 -0.00259 0.00649 0.00392 1.26378 D8 0.00251 -0.00003 -0.00181 0.00565 0.00385 0.00637 D9 3.13370 0.00011 0.00122 0.00132 0.00254 3.13624 D10 -0.00328 0.00001 -0.00016 -0.00145 -0.00158 -0.00486 D11 -3.13871 -0.00015 -0.00445 -0.00072 -0.00515 3.13933 D12 -0.00139 -0.00004 -0.00284 0.00592 0.00304 0.00165 D13 -3.12209 -0.00005 0.00132 0.00049 0.00183 -3.12026 D14 -0.00073 0.00005 0.00292 -0.00724 -0.00433 -0.00506 D15 -3.13211 -0.00009 -0.00005 -0.00300 -0.00304 -3.13515 D16 0.00309 0.00003 0.00196 -0.00285 -0.00090 0.00219 D17 3.13887 0.00017 0.00601 -0.00355 0.00245 3.14132 D18 3.12178 -0.00002 -0.00291 0.00316 0.00027 3.12205 D19 -0.02562 0.00012 0.00114 0.00246 0.00362 -0.02201 D20 1.80172 -0.00056 -0.00401 0.00159 -0.00241 1.79931 D21 -0.32305 0.00002 0.00138 -0.00081 0.00058 -0.32247 D22 -2.39421 0.00021 0.00011 0.00083 0.00091 -2.39330 D23 -1.31453 -0.00056 0.00126 -0.00513 -0.00384 -1.31837 D24 2.84388 0.00002 0.00666 -0.00752 -0.00085 2.84303 D25 0.77272 0.00021 0.00538 -0.00589 -0.00052 0.77220 D26 0.00870 0.00006 0.00416 -0.01084 -0.00671 0.00199 D27 -3.07128 -0.00037 -0.00481 -0.01106 -0.01589 -3.08717 D28 -0.00637 -0.00011 -0.00145 -0.00403 -0.00549 -0.01186 D29 -3.14067 -0.00008 -0.00258 0.00293 0.00033 -3.14035 D30 1.12671 0.00027 0.00267 -0.00469 -0.00199 1.12472 D31 -1.00112 0.00470 0.02009 -0.00441 0.01570 -0.98542 D32 -3.03974 -0.00362 0.00203 -0.01900 -0.01701 -3.05675 D33 -3.05646 -0.00019 -0.00208 -0.00370 -0.00574 -3.06221 D34 1.09889 0.00424 0.01535 -0.00342 0.01194 1.11084 D35 -0.93973 -0.00407 -0.00272 -0.01801 -0.02076 -0.96049 D36 -0.96879 -0.00049 -0.00600 -0.00015 -0.00614 -0.97493 D37 -3.09663 0.00394 0.01142 0.00013 0.01155 -3.08508 D38 1.14794 -0.00437 -0.00665 -0.01446 -0.02115 1.12679 D39 -0.14862 0.00195 0.10824 -0.00233 0.10589 -0.04273 D40 3.02102 0.00349 0.13056 -0.00952 0.12111 -3.14105 D41 1.89463 0.00218 0.09897 -0.00123 0.09763 1.99226 D42 -1.21891 0.00372 0.12129 -0.00841 0.11285 -1.10606 D43 -2.31476 0.00508 0.12104 0.00546 0.12651 -2.18825 D44 0.85488 0.00662 0.14336 -0.00172 0.14174 0.99661 D45 0.12280 0.00162 0.00918 -0.01124 -0.00203 0.12078 D46 -3.03434 0.00182 0.01860 -0.01018 0.00844 -3.02591 D47 -1.90445 -0.00061 0.00148 -0.00122 0.00028 -1.90416 D48 1.22159 -0.00041 0.01090 -0.00016 0.01075 1.23234 D49 2.28718 -0.00068 -0.00626 -0.01456 -0.02086 2.26633 D50 -0.86996 -0.00048 0.00316 -0.01351 -0.01039 -0.88036 D51 -3.12577 0.00016 0.01007 -0.00113 0.00893 -3.11684 D52 -0.01937 0.00067 -0.00571 0.01126 0.00552 -0.01385 D53 -0.01099 -0.00108 -0.01172 0.00612 -0.00537 -0.01636 D54 3.09541 -0.00056 -0.02750 0.01850 -0.00877 3.08664 D55 0.02520 0.00396 0.02304 0.01286 0.03597 0.06118 D56 -3.11806 -0.00102 -0.00791 -0.00325 -0.01114 -3.12920 D57 -3.08898 0.00561 0.04510 0.00586 0.05108 -3.03790 D58 0.05095 0.00062 0.01416 -0.01025 0.00396 0.05491 D59 3.11703 0.00127 0.01387 0.01026 0.02420 3.14123 D60 -0.04848 0.00046 -0.00155 0.00296 0.00151 -0.04697 D61 0.00951 0.00080 0.02910 -0.00176 0.02742 0.03693 D62 3.12718 -0.00001 0.01368 -0.00906 0.00474 3.13192 D63 -3.09453 -0.00042 -0.00551 -0.01473 -0.02013 -3.11466 D64 0.08280 -0.00062 0.00652 -0.01672 -0.01015 0.07264 D65 0.07146 0.00037 0.01005 -0.00730 0.00281 0.07427 D66 -3.03441 0.00018 0.02207 -0.00928 0.01280 -3.02161 D67 -0.03185 -0.00074 -0.00726 0.00318 -0.00405 -0.03590 D68 3.07228 -0.00054 -0.01982 0.00523 -0.01453 3.05775 D69 3.11098 -0.00488 -0.03642 -0.01093 -0.04717 3.06382 D70 -0.02891 0.00018 -0.00480 0.00547 0.00059 -0.02832 D71 0.07332 -0.00020 -0.00430 0.00065 -0.00364 0.06969 D72 -3.13799 0.00012 0.00572 0.00079 0.00652 -3.13147 D73 -3.05291 -0.00041 -0.01361 -0.00036 -0.01398 -3.06689 D74 0.01897 -0.00009 -0.00359 -0.00023 -0.00382 0.01514 D75 0.00107 0.00009 -0.00211 0.01791 0.01579 0.01686 D76 3.13500 0.00006 -0.00097 0.01060 0.00961 -3.13858 D77 -3.13485 0.00006 0.00429 -0.00064 0.00367 -3.13118 D78 -0.00092 0.00002 0.00543 -0.00794 -0.00251 -0.00343 D79 -3.08418 0.00000 0.00407 -0.00698 -0.00291 -3.08709 D80 0.05767 -0.00002 0.00367 -0.00682 -0.00314 0.05453 D81 0.06554 0.00004 0.00282 0.00079 0.00361 0.06915 D82 -3.07579 0.00002 0.00242 0.00096 0.00338 -3.07242 D83 -3.13994 -0.00000 0.00039 -0.00019 0.00020 -3.13974 D84 0.00514 0.00003 0.00161 -0.00051 0.00110 0.00624 D85 0.00140 0.00002 0.00078 -0.00035 0.00043 0.00183 D86 -3.13671 0.00005 0.00200 -0.00067 0.00133 -3.13538 D87 3.14049 -0.00001 -0.00046 -0.00016 -0.00062 3.13987 D88 0.00012 -0.00000 -0.00084 0.00035 -0.00049 -0.00037 D89 -0.00085 -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 3.13664 D94 -0.00301 -0.00002 -0.00093 0.00039 -0.00054 -0.00355 D95 -0.00023 -0.00002 -0.00039 -0.00002 -0.00041 -0.00064 D96 3.14127 -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 0.00076 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 -0.00000 D103 -0.00021 0.00002 0.00030 0.00033 0.00064 0.00042 D104 3.14015 0.00001 0.00068 -0.00018 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 0.012504 0.000002 NO RMS Force 0.002348 0.000001 NO Maximum Displacement 0.552997 0.000006 NO RMS Displacement 0.088126 0.000004 NO Predicted change in Energy=-9.435284D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.172777 5.354425 7.718858 2 9 0 -0.339907 7.418638 1.364686 3 9 0 2.875531 10.220307 4.779019 4 8 0 2.668987 5.946255 5.019579 5 1 0 1.722031 5.746487 4.996523 6 7 0 5.253735 6.020551 1.685434 7 7 0 4.982384 8.115738 2.527161 8 7 0 4.760687 7.176204 3.489647 9 7 0 1.861526 7.736572 8.754872 10 7 0 -0.040752 9.114376 16.013469 11 6 0 5.268737 7.368815 1.471850 12 6 0 4.925715 5.941496 2.967071 13 6 0 4.381565 7.558194 4.837368 14 6 0 2.860527 7.346744 5.115483 15 6 0 1.977662 8.132432 4.071743 16 6 0 1.178754 7.420062 3.167683 17 6 0 0.429273 8.125560 2.234483 18 6 0 0.403999 9.523446 2.204283 19 6 0 1.219733 10.233282 3.077381 20 6 0 1.990185 9.529245 3.968601 21 6 0 2.509395 7.860950 6.462336 22 6 0 2.171318 7.136206 7.589871 23 6 0 1.742023 5.505155 9.347156 24 6 0 1.628985 6.853914 9.740115 25 6 0 1.272319 7.321019 11.093601 26 6 0 1.087875 6.419346 12.156078 27 6 0 0.750157 6.877604 13.423004 28 6 0 0.591905 8.255880 13.645915 29 6 0 0.775484 9.167071 12.590862 30 6 0 1.112642 8.697944 11.329086 31 6 0 0.243343 8.733530 14.950681 32 1 0 5.507178 7.812416 0.515137 33 1 0 4.800280 5.041567 3.549566 34 1 0 1.152745 6.338246 3.148922 35 1 0 -0.292067 10.009569 1.521248 36 1 0 2.519787 8.936754 6.592416 37 1 0 1.594137 4.622091 9.952227 38 1 0 1.209445 5.353261 12.007507 39 1 0 0.610491 6.175808 14.236642 40 1 0 0.653591 10.229955 12.763696 41 1 0 1.254330 9.395374 10.512824 42 1 0 4.644046 8.604144 4.968349 43 1 0 4.942443 6.949367 5.548563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.137931 0.000000 3 F 5.728292 5.463155 0.000000 4 O 2.807595 4.957782 4.285797 0.000000 5 H 2.787111 4.498657 4.625250 0.968073 0.000000 6 N 6.807219 5.774630 5.732719 4.219356 4.848851 7 N 6.517089 5.492183 3.733484 4.033685 4.726627 8 N 5.282270 5.530849 3.805635 2.868567 3.680787 9 N 2.616262 7.717658 4.796307 4.220147 4.255007 10 N 9.372168 14.749640 11.659360 11.757776 11.654321 11 C 7.257261 5.609888 4.979538 4.622635 5.256842 12 C 5.522933 5.698804 5.078842 3.050514 3.797406 13 C 4.247155 5.862704 3.059148 2.358913 3.221915 14 C 3.349611 4.931169 2.893233 1.416776 1.967523 15 C 4.588773 3.634390 2.380258 2.481068 2.571634 16 C 5.095893 2.357357 3.649223 2.796860 2.537845 17 C 6.387280 1.359384 4.104486 4.185983 3.867825 18 C 7.135814 2.385065 3.636393 5.084522 4.878446 19 C 6.801091 3.645274 2.374322 4.924538 4.905786 20 C 5.614881 4.082201 1.384985 3.795148 3.929095 21 C 2.823974 5.856637 2.921331 2.402723 2.690633 22 C 1.786445 6.718553 4.231842 2.875771 2.976346 23 C 1.691043 8.468511 6.662236 4.447668 4.357367 24 C 2.574812 8.622254 6.123639 4.918222 4.872034 25 C 4.008392 9.862078 7.130926 6.382350 6.313141 26 C 4.690416 10.931208 8.489054 7.324845 7.219011 27 C 6.072990 12.119571 9.508384 8.669883 8.557427 28 C 6.785839 12.344952 9.364602 9.168550 9.076686 29 C 6.342328 11.416135 8.157475 8.442946 8.382740 30 C 5.033562 10.150655 6.951888 7.057186 7.013116 31 C 8.212207 13.661933 10.611392 10.596199 10.497343 32 H 8.309846 5.921587 5.559154 5.641621 6.219182 33 H 4.938081 6.070065 5.659996 2.742591 3.473645 34 H 4.784630 2.564908 4.549243 2.439674 2.021855 35 H 8.133645 2.596098 4.548754 6.125087 5.857303 36 H 3.771256 6.149121 2.249994 3.382183 3.655283 37 H 2.420553 9.236182 7.729429 5.219169 5.083269 38 H 4.395512 10.951526 8.872149 7.163312 7.040687 39 H 6.752549 12.966694 10.532570 9.446923 9.316633 40 H 7.178378 11.782528 8.288075 9.076522 9.031723 41 H 4.997906 9.494077 6.015424 6.638781 6.630437 42 H 4.922716 6.263513 2.403222 3.311775 4.087195 43 H 3.863297 6.754869 3.945043 2.540602 3.481770 6 7 8 9 10 6 N 0.000000 7 N 2.274191 0.000000 8 N 2.198593 1.363178 0.000000 9 N 8.026753 6.976239 6.036700 0.000000 10 N 15.585119 14.426007 13.551991 7.629170 0.000000 11 C 1.365159 1.324225 2.089669 8.049021 15.578714 12 C 1.325308 2.219023 1.350860 6.790448 14.315777 13 C 3.613823 2.451305 1.451207 4.661464 12.119564 14 C 4.387650 3.434100 2.506599 3.794090 11.415255 15 C 4.570248 3.378515 2.999740 4.701265 12.150845 16 C 4.556442 3.919418 3.604632 5.637644 13.014304 17 C 5.292253 4.562518 4.608455 6.687161 13.822414 18 C 6.004949 4.800781 5.112968 6.944604 13.822401 19 C 5.996481 4.352502 4.696173 6.235332 13.045427 20 C 5.307969 3.609571 3.666317 5.112595 12.221935 21 C 5.808379 4.654696 3.791316 2.385566 9.964862 22 C 6.753396 5.873041 4.849564 1.346713 8.931037 23 C 8.443918 7.989206 6.798173 2.311775 7.787457 24 C 8.871933 8.053830 6.998555 1.343079 6.874059 25 C 10.298373 9.369101 8.367186 2.447346 5.398647 26 C 11.275984 10.524305 9.442956 3.728515 4.839055 27 C 12.601083 11.754323 10.716580 4.874877 3.512719 28 C 13.030060 11.955025 11.031511 5.079756 2.596649 29 C 12.201790 10.958165 10.132991 4.235639 3.518986 30 C 10.831302 9.632640 8.779563 2.848094 4.842229 31 C 14.437142 13.311049 12.417205 6.480779 1.164162 32 H 2.155135 2.101346 3.132048 9.010536 16.512811 33 H 2.153839 3.244842 2.135844 6.557021 13.977562 34 H 4.365873 4.267575 3.719612 5.821028 13.214686 35 H 6.833384 5.693706 6.118241 7.882246 14.522018 36 H 6.329074 4.823354 4.212879 2.559289 9.764433 37 H 9.148126 8.877916 7.636457 3.347409 7.719595 38 H 11.106158 10.570871 9.406827 4.084729 5.635309 39 H 13.383447 12.648665 11.563859 5.835313 3.495199 40 H 12.712525 11.313488 10.592527 4.873062 3.505375 41 H 10.261943 8.905429 8.157467 2.492129 5.658030 42 H 4.221872 2.512451 2.058926 4.778373 12.008428 43 H 3.985395 3.238964 2.079333 4.515767 11.791257 11 12 13 14 15 11 C 0.000000 12 C 2.095373 0.000000 13 C 3.485634 2.531368 0.000000 14 C 4.367610 3.294753 1.560646 0.000000 15 C 4.263065 3.835560 2.587408 1.576753 0.000000 16 C 4.427916 4.033128 3.614544 2.574424 1.401089 17 C 4.957285 5.052209 4.766290 3.849378 2.402723 18 C 5.370714 5.818774 5.159107 4.387214 2.810470 19 C 5.213188 5.671499 4.500092 3.895916 2.444745 20 C 4.652969 4.742609 3.218462 2.614602 1.400671 21 C 5.723732 4.662594 2.497439 1.483817 2.464016 22 C 6.861362 5.512197 3.555213 2.577194 3.661583 23 C 8.827875 7.143653 5.614298 4.748638 5.898144 24 C 9.048597 7.587823 5.666536 4.811111 5.821222 25 C 10.418815 9.016145 6.990287 6.185544 7.103688 26 C 11.512334 9.969715 8.106102 7.319313 8.311610 27 C 12.786279 11.297704 9.346843 8.584210 9.514591 28 C 13.071629 11.754828 9.614509 8.873637 9.674726 29 C 12.126643 10.965678 8.701090 7.971341 8.665512 30 C 10.779833 9.594833 7.357125 6.594672 7.330558 31 C 14.449772 13.165370 10.990241 10.271511 11.032700 32 H 1.081174 3.138539 4.473624 5.327739 5.020890 33 H 3.154749 1.079308 2.857826 3.395376 4.218209 34 H 4.562459 3.798130 3.842448 2.793019 2.179723 35 H 6.156181 6.772361 6.232875 5.472478 3.896195 36 H 6.019580 5.282347 2.906344 2.196717 2.700856 37 H 9.641782 7.850646 6.523208 5.693994 6.859277 38 H 11.469105 9.792148 8.144628 7.362068 8.443359 39 H 13.640470 12.069768 10.221465 9.467275 10.441394 40 H 12.529623 11.515892 9.157662 8.466323 9.038961 41 H 10.097604 9.074510 6.735401 5.992332 6.603465 42 H 3.760556 3.342775 1.086307 2.187154 2.852370 43 H 4.111203 2.771315 1.091353 2.163294 3.517181 16 17 18 19 20 16 C 0.000000 17 C 1.389356 0.000000 18 C 2.439797 1.398441 0.000000 19 C 2.814967 2.403704 1.389817 0.000000 20 C 2.397612 2.722855 2.372517 1.372420 0.000000 21 C 3.580464 4.719286 5.032654 4.330024 3.044914 22 C 4.541090 5.717842 6.150357 5.555174 4.344311 23 C 6.493845 7.692850 8.304072 7.870073 6.721885 24 C 6.612117 7.706549 8.088001 7.481954 6.371674 25 C 7.927088 8.935433 9.199165 8.528999 7.493812 26 C 9.044387 10.088754 10.447074 9.848159 8.804568 27 C 10.278597 11.262475 11.531696 10.886367 9.897202 28 C 10.527883 11.413334 11.513166 10.770246 9.860378 29 C 9.592234 10.414374 10.399328 9.583344 8.714933 30 C 8.261104 9.138184 9.189432 8.394008 7.459081 31 C 11.892823 12.732081 12.771862 12.007408 11.148575 32 H 5.091680 5.370227 5.641213 5.550484 5.219497 33 H 4.349543 5.508734 6.420616 6.324332 5.311447 34 H 1.082291 2.134033 3.405651 3.896269 3.399361 35 H 3.402883 2.139749 1.089660 2.181086 3.380669 36 H 3.978382 4.901006 4.906779 3.965677 2.741520 37 H 7.350593 8.555394 9.245017 8.881956 7.748600 38 H 9.078276 10.188538 10.683744 10.176535 9.092437 39 H 11.153158 12.160846 12.491076 11.889634 10.889526 40 H 10.012729 10.739791 10.585965 9.702846 8.923630 41 H 7.606488 8.415703 8.352922 7.482586 6.586825 42 H 4.080771 5.046521 5.144238 4.237425 2.983000 43 H 4.478336 5.721473 6.197384 5.545214 4.227041 21 22 23 24 25 21 C 0.000000 22 C 1.382348 0.000000 23 C 3.802739 2.435708 0.000000 24 C 3.540209 2.235478 1.409378 0.000000 25 C 4.823950 3.621944 2.562821 1.475575 0.000000 26 C 6.042983 4.747419 3.025508 2.513669 1.405664 27 C 7.246571 6.009327 4.413609 3.786367 2.428042 28 C 7.445572 6.357978 5.231499 4.277419 2.802006 29 C 6.501633 5.575184 4.986527 3.769074 2.428280 30 C 5.131932 4.188263 3.810258 2.488349 1.406013 31 C 8.828839 7.774964 6.638369 5.709900 4.234507 32 H 6.660198 7.850929 9.874432 10.052827 11.405235 33 H 4.656318 5.255760 6.571141 7.187809 8.634516 34 H 3.890738 4.625609 6.281672 6.628465 8.006127 35 H 6.072817 7.152109 9.255923 9.011014 10.065065 36 H 1.083690 2.087659 4.468712 3.878113 4.942413 37 H 4.848427 3.497805 1.080640 2.242151 2.947968 38 H 6.223126 4.860000 2.717384 2.751189 2.170541 39 H 8.178348 6.894789 5.063320 4.660034 3.410020 40 H 6.983074 6.216368 5.931371 4.635848 3.410858 41 H 4.509556 3.806358 4.090285 2.682623 2.154200 42 H 2.709440 3.891221 6.099133 5.909623 7.108703 43 H 2.754212 3.446879 5.172789 5.343895 6.659983 26 27 28 29 30 26 C 0.000000 27 C 1.388940 0.000000 28 C 2.416289 1.405125 0.000000 29 C 2.799396 2.436136 1.406096 0.000000 30 C 2.424157 2.798129 2.415427 1.387745 0.000000 31 C 3.725384 2.456648 1.432501 2.457616 3.724634 32 H 12.529262 13.788261 14.027612 13.040213 11.706306 33 H 9.473768 10.828633 11.400810 10.722117 9.353539 34 H 9.007755 10.296104 10.685445 9.863813 8.513804 35 H 11.309003 12.351001 12.282686 11.152839 9.994361 36 H 6.272325 7.350417 7.343852 6.251160 4.947032 37 H 2.888492 4.224445 5.277520 5.318781 4.328990 38 H 1.083231 2.130305 3.389827 3.882495 3.414166 39 H 2.148477 1.083528 2.162407 3.418109 3.881651 40 H 3.883109 3.417933 2.163120 1.083721 2.148463 41 H 3.403636 3.881044 3.399046 2.144682 1.082945 42 H 8.311627 9.467022 9.583386 8.566526 7.275891 43 H 7.667977 8.921167 9.284463 8.477955 7.151177 31 32 33 34 35 31 C 0.000000 32 H 15.392899 0.000000 33 H 12.821142 4.169541 0.000000 34 H 12.076669 5.298216 3.891838 0.000000 35 H 13.500541 6.282594 7.397778 4.267952 0.000000 36 H 8.665108 6.864544 5.443534 4.525340 5.896965 37 H 6.611590 10.702744 7.172822 7.030290 10.181556 38 H 4.584959 12.513694 9.193912 8.913358 11.571403 39 H 2.680782 14.660687 11.534922 11.102161 13.311408 40 H 2.681510 13.395111 11.358458 10.384528 11.284302 41 H 4.599425 10.979354 8.945186 7.973920 9.144233 42 H 10.910082 4.604664 3.837878 4.542443 6.182470 43 H 10.661360 5.138011 2.766930 4.526981 7.279024 36 37 38 39 40 36 H 0.000000 37 H 5.546303 0.000000 38 H 6.624321 2.215124 0.000000 39 H 8.348798 4.662382 2.450382 0.000000 40 H 6.575694 6.343273 4.966179 4.313645 0.000000 41 H 4.145035 4.818088 4.309846 4.964571 2.474639 42 H 2.694568 7.070907 8.480240 10.395559 8.906987 43 H 3.302816 6.001635 7.628944 9.738938 9.011917 41 42 43 41 H 0.000000 42 H 6.546558 0.000000 43 H 6.650489 1.778756 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): 0.3093587 0.0577734 0.0545826 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 2786.5385101714 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-59935.chk" B after Tr= 0.034493 -0.008405 0.002968 Rot= 0.999999 0.000017 -0.000228 -0.001583 Ang= 0.18 deg. B after Tr= 0.010201 -0.015102 0.007516 Rot= 1.000000 0.000540 -0.000370 -0.000341 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 3.77D-15 for 2331. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 951 580. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2331. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3238 1006. Error on total polarization charges = 0.01040 SCF Done: E(RB3LYP) = -1754.75187019 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 -0.000831208 -0.000923377 -0.000816185 2 9 0.000520178 0.000880341 0.000707399 3 9 0.000607608 -0.001638457 0.001409841 4 8 0.001204341 -0.001266118 -0.000372674 5 1 -0.001248354 0.000156293 -0.000457924 6 7 -0.000731395 0.001274457 0.001095300 7 7 -0.000741818 -0.001364280 -0.000722364 8 7 -0.000317476 0.000700281 0.002558076 9 7 -0.000442436 -0.000465347 0.000824008 10 7 0.000185068 0.000048968 -0.000683309 11 6 0.001166292 0.000621244 -0.001754996 12 6 0.000316241 -0.000618124 -0.000521987 13 6 -0.000211201 -0.000239481 -0.001171663 14 6 -0.000069413 0.001619902 -0.001132998 15 6 0.000385148 0.000197918 0.001070187 16 6 -0.000611876 -0.000150535 0.000353063 17 6 -0.000394898 -0.000224654 -0.000572371 18 6 -0.000291812 0.000456659 -0.000369245 19 6 -0.000676924 -0.002419675 -0.000394001 20 6 0.001339000 0.000134580 -0.000044983 21 6 0.000005776 0.000829188 0.000456846 22 6 0.001038726 0.000974835 -0.000272871 23 6 0.000928964 0.000081007 0.001343286 24 6 -0.000686907 0.000304262 -0.000699003 25 6 0.000072727 -0.000404943 -0.000247203 26 6 -0.000098965 0.000816636 0.000121562 27 6 0.000120661 0.000321577 -0.000651950 28 6 -0.000078197 0.000563905 0.000219453 29 6 0.000142345 -0.000955628 -0.000161180 30 6 -0.000017592 0.000064709 0.000122164 31 6 -0.000292937 -0.000280724 0.001095530 32 1 0.000102188 0.000091972 -0.000302356 33 1 -0.000120677 -0.000268252 0.000047521 34 1 0.000260151 -0.000052128 -0.000524017 35 1 0.000030059 0.000094681 -0.000010019 36 1 -0.000218197 0.000637324 -0.000347802 37 1 -0.000095817 0.000036007 0.000313421 38 1 0.000104437 -0.000375837 -0.000157883 39 1 -0.000067453 -0.000014082 0.000320651 40 1 -0.000071425 0.000194284 0.000216180 41 1 0.000094600 -0.000080783 -0.000321477 42 1 -0.000275000 0.000882164 -0.000142384 43 1 -0.000032529 -0.000240771 0.000578359 ------------------------------------------------------------------- Cartesian Forces: Max 0.002558076 RMS 0.000708629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004837585 RMS 0.000750757 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= -3.47D-04 DEPred=-9.44D-04 R= 3.68D-01 Trust test= 3.68D-01 RLast= 1.85D-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 0.02397 0.02403 0.02450 Eigenvalues --- 0.02490 0.03224 0.04321 0.05460 0.06679 Eigenvalues --- 0.07221 0.07368 0.09477 0.11412 0.12866 Eigenvalues --- 0.15990 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16012 0.16137 Eigenvalues --- 0.16251 0.17116 0.19366 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 --- 0.25745 0.26392 0.26611 0.27438 0.33113 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 0.38512 Eigenvalues --- 0.38894 0.40570 0.41124 0.41182 0.41901 Eigenvalues --- 0.42621 0.43594 0.44456 0.44782 0.45006 Eigenvalues --- 0.45659 0.46075 0.46145 0.46704 0.47688 Eigenvalues --- 0.47887 0.49568 0.50322 0.51052 0.51235 Eigenvalues --- 0.52475 0.53174 0.53376 0.54491 0.55706 Eigenvalues --- 0.58412 0.62075 1.25667 RFO step: Lambda=-2.31627448D-04 EMin= 2.30417126D-03 Quartic linear search produced a step of -0.32067. Iteration 1 RMS(Cart)= 0.03114611 RMS(Int)= 0.00019205 Iteration 2 RMS(Cart)= 0.00034762 RMS(Int)= 0.00001359 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37589 0.00105 0.00369 -0.00125 0.00244 3.37833 R2 3.19561 0.00122 0.00650 -0.00378 0.00272 3.19833 R3 2.56886 -0.00120 -0.00369 0.00219 -0.00150 2.56736 R4 2.61724 0.00040 -0.00659 0.00730 0.00071 2.61795 R5 1.82939 0.00120 0.00096 0.00074 0.00170 1.83109 R6 2.67732 0.00116 0.00365 -0.00254 0.00112 2.67844 R7 2.57978 -0.00034 0.00012 -0.00064 -0.00051 2.57926 R8 2.50447 0.00019 -0.00082 0.00022 -0.00059 2.50388 R9 2.57603 0.00098 0.00119 -0.00057 0.00062 2.57665 R10 2.50242 0.00005 -0.00038 0.00041 0.00003 2.50245 R11 2.55276 0.00041 0.00111 -0.00010 0.00102 2.55377 R12 2.74238 -0.00057 -0.00147 0.00040 -0.00107 2.74132 R13 2.54492 0.00035 -0.00254 0.00318 0.00064 2.54556 R14 2.53805 -0.00065 0.00265 -0.00328 -0.00063 2.53742 R15 2.19995 -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 2.94919 -0.00065 -0.00197 0.00103 -0.00093 2.94826 R19 2.05282 0.00077 0.00070 0.00063 0.00133 2.05415 R20 2.06236 0.00049 0.00058 0.00058 0.00116 2.06352 R21 2.97963 -0.00309 0.00077 -0.00806 -0.00730 2.97233 R22 2.80401 0.00114 -0.00074 0.00294 0.00219 2.80620 R23 2.64767 0.00049 -0.00030 0.00126 0.00097 2.64865 R24 2.64688 -0.00317 -0.00029 -0.00398 -0.00428 2.64260 R25 2.62550 0.00048 0.00059 0.00017 0.00078 2.62629 R26 2.04523 0.00006 0.00019 -0.00002 0.00017 2.04541 R27 2.64267 -0.00025 0.00245 -0.00336 -0.00090 2.64176 R28 2.62637 -0.00045 -0.00586 0.00529 -0.00060 2.62578 R29 2.05916 0.00003 -0.00054 0.00062 0.00009 2.05924 R30 2.59350 -0.00023 -0.00309 0.00292 -0.00020 2.59330 R31 2.61226 0.00051 0.00187 -0.00103 0.00084 2.61310 R32 2.04788 0.00059 0.00022 0.00061 0.00083 2.04871 R33 2.66334 -0.00024 -0.00453 0.00415 -0.00038 2.66296 R34 2.04211 0.00016 -0.00002 0.00038 0.00037 2.04248 R35 2.78843 -0.00017 0.00030 -0.00059 -0.00029 2.78814 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 2.62472 0.00008 -0.00048 0.00083 0.00035 2.62506 R39 2.04701 0.00040 0.00054 0.00033 0.00086 2.04787 R40 2.65530 -0.00019 0.00035 -0.00085 -0.00050 2.65480 R41 2.04757 0.00026 0.00034 0.00023 0.00056 2.04813 R42 2.65714 -0.00020 -0.00014 -0.00024 -0.00038 2.65676 R43 2.70704 0.00032 -0.00014 0.00088 0.00073 2.70777 R44 2.62246 0.00022 -0.00017 0.00076 0.00060 2.62305 R45 2.04794 0.00023 0.00038 0.00009 0.00048 2.04841 R46 2.04647 0.00020 0.00010 0.00040 0.00050 2.04697 A1 1.55121 -0.00001 -0.00150 0.00230 0.00074 1.55195 A2 1.91542 -0.00070 -0.00268 -0.00121 -0.00389 1.91153 A3 1.78537 0.00145 0.00255 -0.00061 0.00193 1.78730 A4 1.78144 0.00147 0.00281 -0.00078 0.00202 1.78346 A5 1.91448 -0.00104 -0.00199 0.00047 -0.00153 1.91295 A6 2.11388 0.00020 -0.00047 0.00004 -0.00042 2.11346 A7 2.25462 0.00084 0.00240 -0.00053 0.00188 2.25650 A8 1.96215 0.00063 -0.00015 0.00227 0.00208 1.96424 A9 2.01530 -0.00157 -0.00303 0.00091 -0.00213 2.01316 A10 2.14848 0.00074 0.00127 -0.00031 0.00095 2.14943 A11 2.11935 0.00084 0.00177 -0.00053 0.00123 2.12058 A12 1.92817 -0.00029 -0.00034 0.00005 -0.00029 1.92788 A13 2.21481 0.00006 0.00042 -0.00108 -0.00065 2.21416 A14 2.14020 0.00023 -0.00008 0.00103 0.00095 2.14115 A15 1.96541 0.00022 0.00096 0.00027 0.00123 1.96663 A16 1.87790 -0.00013 -0.00047 -0.00200 -0.00248 1.87541 A17 1.90084 0.00032 0.00213 0.00112 0.00325 1.90410 A18 1.92246 -0.00043 -0.00140 -0.00236 -0.00376 1.91870 A19 1.88512 -0.00017 -0.00102 0.00128 0.00027 1.88539 A20 1.91175 0.00021 -0.00019 0.00179 0.00161 1.91336 A21 1.82723 0.00035 0.00083 0.00343 0.00428 1.83151 A22 1.95202 0.00028 -0.00079 0.00238 0.00160 1.95362 A23 1.95197 0.00099 0.00204 0.00469 0.00675 1.95872 A24 1.93932 -0.00067 -0.00324 -0.00226 -0.00553 1.93379 A25 1.92350 -0.00020 0.00302 -0.00471 -0.00172 1.92179 A26 1.87095 -0.00073 -0.00178 -0.00352 -0.00534 1.86561 A27 2.08639 0.00377 0.00260 0.00555 0.00814 2.09453 A28 2.14202 -0.00484 -0.00611 -0.00419 -0.01030 2.13172 A29 2.05400 0.00106 0.00328 -0.00140 0.00191 2.05592 A30 2.07467 -0.00076 0.00189 -0.00324 -0.00128 2.07338 A31 2.13306 0.00061 -0.00112 0.00284 0.00170 2.13476 A32 2.07483 0.00014 -0.00101 0.00034 -0.00070 2.07413 A33 2.06115 0.00040 0.00119 -0.00018 0.00098 2.06214 A34 2.08953 -0.00035 0.00049 -0.00191 -0.00144 2.08809 A35 2.13157 -0.00004 -0.00167 0.00198 0.00035 2.13192 A36 2.07872 -0.00064 -0.00754 0.00587 -0.00167 2.07705 A37 2.06125 0.00041 0.00442 -0.00333 0.00109 2.06235 A38 2.14226 0.00023 0.00302 -0.00251 0.00051 2.14277 A39 2.06626 0.00091 0.01561 -0.01299 0.00257 2.06883 A40 2.04904 -0.00255 0.00398 -0.00900 -0.00501 2.04403 A41 2.07473 0.00311 0.00804 -0.00071 0.00733 2.08207 A42 2.15841 -0.00054 -0.01198 0.00999 -0.00203 2.15638 A43 2.23517 0.00198 0.00175 0.00288 0.00462 2.23979 A44 2.03835 -0.00135 0.00013 -0.00379 -0.00366 2.03469 A45 2.00966 -0.00064 -0.00187 0.00092 -0.00095 2.00870 A46 1.96315 -0.00064 0.00049 -0.00274 -0.00228 1.96087 A47 2.19150 0.00135 -0.00003 0.00324 0.00322 2.19472 A48 2.12721 -0.00069 -0.00041 -0.00024 -0.00064 2.12657 A49 1.95433 -0.00025 -0.00055 -0.00035 -0.00095 1.95339 A50 2.09574 0.00042 0.00029 0.00158 0.00187 2.09761 A51 2.23309 -0.00017 0.00024 -0.00118 -0.00095 2.23215 A52 1.99380 0.00028 0.00172 -0.00128 0.00042 1.99422 A53 2.10213 -0.00039 -0.00249 0.00162 -0.00087 2.10126 A54 2.18717 0.00011 0.00080 -0.00029 0.00051 2.18768 A55 2.11996 0.00043 0.00037 0.00126 0.00164 2.12159 A56 2.08413 -0.00019 0.00038 -0.00108 -0.00070 2.08343 A57 2.07909 -0.00025 -0.00075 -0.00018 -0.00093 2.07816 A58 2.10566 0.00016 0.00049 0.00010 0.00059 2.10625 A59 2.10936 -0.00020 -0.00083 -0.00007 -0.00091 2.10846 A60 2.06816 0.00004 0.00034 -0.00003 0.00032 2.06847 A61 2.08946 0.00026 0.00047 0.00037 0.00084 2.09030 A62 2.09739 0.00008 0.00027 0.00045 0.00072 2.09812 A63 2.09633 -0.00034 -0.00074 -0.00082 -0.00156 2.09477 A64 2.09660 -0.00050 -0.00105 -0.00074 -0.00179 2.09481 A65 2.09320 0.00007 0.00022 0.00021 0.00044 2.09364 A66 2.09339 0.00043 0.00083 0.00053 0.00135 2.09474 A67 2.08850 0.00035 0.00073 0.00061 0.00134 2.08984 A68 2.09580 -0.00037 -0.00079 -0.00088 -0.00168 2.09413 A69 2.09888 0.00001 0.00007 0.00027 0.00034 2.09922 A70 2.10706 -0.00003 0.00012 -0.00016 -0.00005 2.10702 A71 2.08242 -0.00027 -0.00100 -0.00043 -0.00143 2.08099 A72 2.09371 0.00030 0.00088 0.00060 0.00148 2.09518 A73 3.13495 0.00061 0.00355 0.01698 0.02053 3.15548 A74 3.14076 0.00004 0.00030 0.00103 0.00133 3.14209 D1 0.00635 -0.00055 -0.00624 -0.01270 -0.01893 -0.01258 D2 3.09321 -0.00035 -0.00511 -0.00729 -0.01240 3.08081 D3 -0.01254 0.00059 0.00664 0.01335 0.02000 0.00746 D4 3.13493 0.00012 0.00047 0.00434 0.00479 3.13972 D5 -2.93673 0.00057 0.00281 0.01050 0.01333 -2.92341 D6 -0.83502 0.00013 -0.00100 0.01119 0.01018 -0.82484 D7 1.26378 0.00008 -0.00243 0.01160 0.00917 1.27295 D8 0.00637 -0.00032 -0.00205 -0.00502 -0.00708 -0.00071 D9 3.13624 0.00001 -0.00026 0.00121 0.00094 3.13718 D10 -0.00486 0.00010 0.00044 0.00135 0.00179 -0.00307 D11 3.13933 0.00004 -0.00035 0.00051 0.00016 3.13949 D12 0.00165 -0.00028 -0.00226 -0.00510 -0.00736 -0.00570 D13 -3.12026 -0.00020 0.00001 -0.00405 -0.00403 -3.12429 D14 -0.00506 0.00038 0.00271 0.00635 0.00906 0.00400 D15 -3.13515 0.00006 0.00095 0.00023 0.00119 -3.13396 D16 0.00219 0.00011 0.00117 0.00242 0.00360 0.00579 D17 3.14132 0.00017 0.00192 0.00322 0.00514 -3.13672 D18 3.12205 0.00000 -0.00140 0.00127 -0.00012 3.12193 D19 -0.02201 0.00006 -0.00065 0.00207 0.00143 -0.02058 D20 1.79931 -0.00034 -0.00103 -0.00721 -0.00824 1.79107 D21 -0.32247 0.00015 0.00044 -0.00306 -0.00262 -0.32508 D22 -2.39330 -0.00020 -0.00024 -0.00468 -0.00492 -2.39822 D23 -1.31837 -0.00021 0.00180 -0.00595 -0.00415 -1.32252 D24 2.84303 0.00028 0.00328 -0.00179 0.00148 2.84451 D25 0.77220 -0.00007 0.00259 -0.00342 -0.00082 0.77138 D26 0.00199 0.00035 0.00403 0.00839 0.01240 0.01439 D27 -3.08717 0.00009 0.00293 0.00309 0.00602 -3.08115 D28 -0.01186 0.00011 0.00111 0.00194 0.00304 -0.00882 D29 -3.14035 -0.00007 -0.00127 -0.00229 -0.00357 3.13927 D30 1.12472 -0.00009 0.00184 0.00564 0.00748 1.13220 D31 -0.98542 -0.00028 0.00402 0.00191 0.00594 -0.97948 D32 -3.05675 0.00118 0.00637 0.01074 0.01710 -3.03965 D33 -3.06221 -0.00041 0.00091 0.00163 0.00254 -3.05967 D34 1.11084 -0.00060 0.00309 -0.00210 0.00100 1.11184 D35 -0.96049 0.00086 0.00543 0.00674 0.01216 -0.94833 D36 -0.97493 -0.00051 -0.00074 0.00321 0.00247 -0.97246 D37 -3.08508 -0.00070 0.00144 -0.00051 0.00094 -3.08414 D38 1.12679 0.00076 0.00379 0.00832 0.01209 1.13888 D39 -0.04273 0.00016 0.01484 0.00333 0.01816 -0.02457 D40 -3.14105 0.00027 0.02002 0.00443 0.02446 -3.11659 D41 1.99226 0.00034 0.01331 0.00767 0.02097 2.01323 D42 -1.10606 0.00045 0.01849 0.00878 0.02727 -1.07879 D43 -2.18825 -0.00076 0.01400 -0.00163 0.01236 -2.17589 D44 0.99661 -0.00065 0.01917 -0.00052 0.01866 1.01528 D45 0.12078 0.00029 0.00479 0.00508 0.00986 0.13064 D46 -3.02591 0.00034 0.00568 0.00752 0.01320 -3.01271 D47 -1.90416 -0.00061 0.00058 0.00094 0.00153 -1.90263 D48 1.23234 -0.00056 0.00147 0.00339 0.00486 1.23720 D49 2.26633 0.00077 0.00387 0.00860 0.01246 2.27879 D50 -0.88036 0.00082 0.00476 0.01105 0.01580 -0.86456 D51 -3.11684 0.00016 0.00168 0.00264 0.00434 -3.11250 D52 -0.01385 -0.00011 -0.00435 0.00077 -0.00356 -0.01741 D53 -0.01636 -0.00009 -0.00356 0.00151 -0.00200 -0.01836 D54 3.08664 -0.00036 -0.00958 -0.00036 -0.00990 3.07673 D55 0.06118 -0.00039 -0.00115 -0.00901 -0.01014 0.05104 D56 -3.12920 0.00008 0.00001 -0.00229 -0.00226 -3.13145 D57 -3.03790 -0.00035 0.00395 -0.00809 -0.00413 -3.04203 D58 0.05491 0.00011 0.00511 -0.00137 0.00375 0.05866 D59 3.14123 -0.00001 -0.00151 0.00390 0.00241 -3.13955 D60 -0.04697 0.00001 -0.00118 0.00103 -0.00012 -0.04708 D61 0.03693 0.00024 0.00432 0.00564 0.00998 0.04691 D62 3.13192 0.00025 0.00465 0.00278 0.00745 3.13937 D63 -3.11466 0.00002 0.00397 -0.00601 -0.00201 -3.11667 D64 0.07264 0.00001 0.00619 -0.00671 -0.00050 0.07214 D65 0.07427 -0.00001 0.00363 -0.00315 0.00049 0.07476 D66 -3.02161 -0.00002 0.00585 -0.00385 0.00200 -3.01961 D67 -0.03590 0.00002 -0.00197 0.00311 0.00114 -0.03477 D68 3.05775 0.00003 -0.00427 0.00383 -0.00044 3.05731 D69 3.06382 0.00025 -0.00129 0.00565 0.00439 3.06821 D70 -0.02832 -0.00008 -0.00235 -0.00095 -0.00332 -0.03164 D71 0.06969 -0.00007 -0.00077 -0.00113 -0.00190 0.06779 D72 -3.13147 0.00015 0.00049 0.00469 0.00518 -3.12629 D73 -3.06689 -0.00011 -0.00165 -0.00353 -0.00518 -3.07207 D74 0.01514 0.00011 -0.00039 0.00229 0.00190 0.01704 D75 0.01686 -0.00054 -0.00601 -0.01192 -0.01793 -0.00107 D76 -3.13858 -0.00036 -0.00352 -0.00743 -0.01096 3.13365 D77 -3.13118 -0.00002 0.00076 -0.00202 -0.00126 -3.13244 D78 -0.00343 0.00016 0.00325 0.00247 0.00571 0.00228 D79 -3.08709 0.00011 0.00277 0.00146 0.00423 -3.08286 D80 0.05453 0.00009 0.00266 0.00106 0.00373 0.05826 D81 0.06915 -0.00009 0.00011 -0.00327 -0.00316 0.06600 D82 -3.07242 -0.00011 0.00001 -0.00366 -0.00366 -3.07607 D83 -3.13974 0.00000 0.00011 -0.00002 0.00009 -3.13965 D84 0.00624 0.00001 0.00037 0.00004 0.00041 0.00666 D85 0.00183 0.00002 0.00022 0.00038 0.00059 0.00242 D86 -3.13538 0.00003 0.00048 0.00044 0.00091 -3.13446 D87 3.13987 0.00000 -0.00001 -0.00004 -0.00005 3.13982 D88 -0.00037 0.00000 -0.00022 0.00020 -0.00003 -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 3.13664 -0.00001 -0.00040 -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 -0.00195 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 0.00007 0.00012 0.00019 -3.14103 D102 -0.00000 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 0.00024 -0.00032 Item Value Threshold Converged? Maximum Force 0.004838 0.000002 NO RMS Force 0.000751 0.000001 NO Maximum Displacement 0.116344 0.000006 NO RMS Displacement 0.031144 0.000004 NO Predicted change in Energy=-2.088758D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174431 5.326524 7.735122 2 9 0 -0.364988 7.458587 1.376356 3 9 0 2.925504 10.167231 4.794839 4 8 0 2.664310 5.916528 5.004958 5 1 0 1.716005 5.720903 4.968147 6 7 0 5.257509 6.060782 1.660209 7 7 0 4.965640 8.137222 2.536109 8 7 0 4.756188 7.180425 3.484694 9 7 0 1.848215 7.714007 8.752715 10 7 0 -0.051877 9.172797 15.991864 11 6 0 5.264292 7.412192 1.468987 12 6 0 4.931005 5.956048 2.940069 13 6 0 4.374929 7.537921 4.837912 14 6 0 2.855225 7.316814 5.113034 15 6 0 1.978626 8.111057 4.076337 16 6 0 1.161629 7.417971 3.172653 17 6 0 0.424394 8.143479 2.244438 18 6 0 0.429048 9.541209 2.219414 19 6 0 1.263677 10.227945 3.092627 20 6 0 2.023600 9.505260 3.977780 21 6 0 2.500404 7.829750 6.460682 22 6 0 2.166827 7.108533 7.592356 23 6 0 1.765125 5.487705 9.369439 24 6 0 1.628833 6.838531 9.746888 25 6 0 1.270130 7.315719 11.096142 26 6 0 1.103446 6.425662 12.170936 27 6 0 0.763299 6.894756 13.433440 28 6 0 0.584526 8.272698 13.640678 29 6 0 0.750910 9.172058 12.572963 30 6 0 1.090652 8.692609 11.315420 31 6 0 0.233167 8.761006 14.941166 32 1 0 5.498535 7.873983 0.519604 33 1 0 4.812077 5.044153 3.505572 34 1 0 1.117095 6.336866 3.144705 35 1 0 -0.259586 10.045798 1.542192 36 1 0 2.501142 8.906670 6.585492 37 1 0 1.631725 4.609633 9.985390 38 1 0 1.241392 5.359413 12.035053 39 1 0 0.637307 6.201674 14.257116 40 1 0 0.613315 10.235181 12.733695 41 1 0 1.219265 9.381042 10.489065 42 1 0 4.629244 8.584827 4.982487 43 1 0 4.938807 6.922826 5.542249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.171349 0.000000 3 F 5.713302 5.463526 0.000000 4 O 2.835821 4.972057 4.263900 0.000000 5 H 2.832285 4.500116 4.611156 0.968972 0.000000 6 N 6.851939 5.800595 5.668074 4.234717 4.858005 7 N 6.536100 5.497377 3.658545 4.040150 4.723720 8 N 5.307406 5.545170 3.740173 2.878297 3.684230 9 N 2.615719 7.705465 4.779502 4.235874 4.279358 10 N 9.376783 14.719023 11.628717 11.776802 11.686031 11 C 7.291207 5.630233 4.911360 4.636810 5.262596 12 C 5.566645 5.722793 5.019588 3.066469 3.808493 13 C 4.257498 5.869878 3.002658 2.362844 3.223102 14 C 3.361560 4.934839 2.868983 1.417367 1.966151 15 C 4.602029 3.634301 2.375011 2.479608 2.564592 16 C 5.120160 2.357731 3.647077 2.805302 2.532029 17 C 6.414474 1.358590 4.105566 4.194879 3.867263 18 C 7.157720 2.382972 3.641018 5.088611 4.879193 19 C 6.812207 3.642455 2.379681 4.920071 4.902612 20 C 5.621584 4.081866 1.385360 3.787427 3.923876 21 C 2.827825 5.847958 2.901648 2.409650 2.700033 22 C 1.787734 6.720959 4.213945 2.891884 3.002538 23 C 1.692484 8.503596 6.646157 4.476730 4.407739 24 C 2.575081 8.627027 6.106094 4.940465 4.908468 25 C 4.008880 9.857397 7.111807 6.403436 6.347801 26 C 4.693779 10.942861 8.469123 7.351650 7.263064 27 C 6.076304 12.122880 9.487341 8.695405 8.599230 28 C 6.788470 12.327934 9.344426 9.189815 9.110692 29 C 6.341866 11.381794 8.137472 8.457794 8.406850 30 C 5.032260 10.120608 6.932472 7.071418 7.036333 31 C 8.215306 13.640314 10.591228 10.617427 10.531009 32 H 8.342836 5.940326 5.491549 5.655339 6.223569 33 H 4.992595 6.096315 5.609572 2.760815 3.490384 34 H 4.817747 2.565519 4.545875 2.455830 2.015700 35 H 8.157718 2.594661 4.554038 6.131133 5.860448 36 H 3.774365 6.119375 2.230591 3.386098 3.658054 37 H 2.423256 9.285412 7.713791 5.251563 5.139528 38 H 4.400119 10.981567 8.852798 7.194255 7.092045 39 H 6.757591 12.980694 10.511716 9.475889 9.363743 40 H 7.177585 11.732677 8.268995 9.087944 9.049772 41 H 4.993562 9.447072 5.996128 6.645784 6.642583 42 H 4.921346 6.262185 2.332797 3.313803 4.085245 43 H 3.872809 6.765497 3.890781 2.544534 3.487215 6 7 8 9 10 6 N 0.000000 7 N 2.272441 0.000000 8 N 2.198560 1.363504 0.000000 9 N 8.041149 6.967327 6.040949 0.000000 10 N 15.597133 14.398099 13.546821 7.625201 0.000000 11 C 1.364888 1.324239 2.091640 8.050675 15.565196 12 C 1.324996 2.218536 1.351397 6.810350 14.336176 13 C 3.613679 2.450796 1.450642 4.662722 12.111155 14 C 4.389827 3.430373 2.506742 3.797251 11.412487 15 C 4.559865 3.360839 2.988473 4.695016 12.133838 16 C 4.572273 3.923392 3.615889 5.629931 12.995544 17 C 5.295087 4.550607 4.607619 6.676031 13.794131 18 C 5.978304 4.759426 5.089045 6.930853 13.785768 19 C 5.947080 4.287816 4.651745 6.220785 13.009010 20 C 5.262484 3.550429 3.621469 5.102877 12.196571 21 C 5.811662 4.644804 3.790342 2.385825 9.957979 22 C 6.770558 5.870025 4.856218 1.347051 8.929477 23 C 8.482770 7.997352 6.814836 2.311638 7.793453 24 C 8.897558 8.050852 7.008018 1.342745 6.875559 25 C 10.320411 9.359799 8.372876 2.446317 5.400420 26 C 11.307730 10.520261 9.453201 3.728103 4.845721 27 C 12.629425 11.745434 10.723913 4.874156 3.521295 28 C 13.048409 11.938340 11.033578 5.079491 2.596779 29 C 12.209737 10.934957 10.129438 4.233709 3.511887 30 C 10.840309 9.612507 8.777422 2.845878 4.837880 31 C 14.454032 13.291759 12.418000 6.480858 1.163953 32 H 2.155637 2.102276 3.134304 9.007472 16.488931 33 H 2.153440 3.245076 2.137105 6.591291 14.021813 34 H 4.407150 4.292198 3.751024 5.820725 13.208274 35 H 6.806806 5.650975 6.094397 7.865858 14.477511 36 H 6.321001 4.802427 4.204772 2.558440 9.750311 37 H 9.195693 8.891044 7.657042 3.347162 7.728823 38 H 11.147129 10.574317 9.422235 4.084861 5.645422 39 H 13.418203 12.643687 11.574464 5.835398 3.508832 40 H 12.712837 11.284278 10.584846 4.871293 3.490960 41 H 10.260616 8.878735 8.149464 2.487870 5.651545 42 H 4.219366 2.509638 2.057145 4.765194 11.977687 43 H 3.989351 3.242277 2.081644 4.526016 11.796769 11 12 13 14 15 11 C 0.000000 12 C 2.096548 0.000000 13 C 3.486607 2.532459 0.000000 14 C 4.369413 3.298836 1.560153 0.000000 15 C 4.252327 3.827755 2.578904 1.572892 0.000000 16 C 4.442336 4.049631 3.621155 2.577513 1.401604 17 C 4.955877 5.057500 4.764403 3.849826 2.402611 18 C 5.336238 5.800029 5.141952 4.382613 2.809749 19 C 5.154570 5.632200 4.467901 3.884553 2.441322 20 C 4.601855 4.703909 3.184180 2.601864 1.398406 21 C 5.721054 4.670471 2.496476 1.484977 2.456927 22 C 6.868926 5.532872 3.556269 2.581533 3.660993 23 C 8.852398 7.181848 5.616867 4.759301 5.911386 24 C 9.059210 7.616817 5.668177 4.817198 5.822098 25 C 10.423279 9.042801 6.989606 6.189517 7.100155 26 C 11.524652 10.003982 8.106354 7.326450 8.314387 27 C 12.793545 11.329685 9.345621 8.589729 9.513768 28 C 13.068693 11.779719 9.612270 8.876402 9.666761 29 C 12.114703 10.982194 8.696835 7.969983 8.650184 30 C 10.770840 9.611638 7.353767 6.593643 7.316490 31 C 14.444069 13.189534 10.987533 10.273902 11.023320 32 H 1.081411 3.139939 4.474730 5.328895 5.009622 33 H 3.155912 1.079579 2.860962 3.402675 4.214276 34 H 4.600391 3.838334 3.863025 2.802805 2.181267 35 H 6.120006 6.754432 6.215299 5.468118 3.895473 36 H 6.003923 5.281999 2.904925 2.195712 2.683633 37 H 9.673624 7.895228 6.526605 5.706631 6.877297 38 H 11.490838 9.833003 8.146397 7.372261 8.453178 39 H 13.653226 12.106681 10.221388 9.475069 10.444766 40 H 12.509776 11.526862 9.152505 8.462713 9.018084 41 H 10.079703 9.082673 6.729847 5.986578 6.581229 42 H 3.758064 3.342605 1.087011 2.184501 2.841011 43 H 4.115445 2.775980 1.091967 2.163508 3.510480 16 17 18 19 20 16 C 0.000000 17 C 1.389770 0.000000 18 C 2.439975 1.397962 0.000000 19 C 2.812965 2.401837 1.389501 0.000000 20 C 2.397498 2.723304 2.373971 1.372316 0.000000 21 C 3.573935 4.710091 5.020753 4.315626 3.033065 22 C 4.543121 5.719040 6.148682 5.549232 4.339352 23 C 6.518457 7.721161 8.326995 7.881605 6.728859 24 C 6.616236 7.709754 8.087447 7.476674 6.367879 25 C 7.924891 8.930460 9.190023 8.516887 7.485512 26 C 9.053019 10.096899 10.449605 9.843715 8.801046 27 C 10.281836 11.263566 11.526917 10.876256 9.890025 28 C 10.518705 11.398097 11.492544 10.749215 9.846915 29 C 9.571381 10.384750 10.365126 9.552728 8.695282 30 C 8.242232 9.111979 9.159430 8.366691 7.441220 31 C 11.881232 12.713175 12.747159 11.983395 11.133526 32 H 5.104446 5.366059 5.600776 5.485947 5.166742 33 H 4.367106 5.517975 6.410044 6.295504 5.282051 34 H 1.082383 2.134049 3.405493 3.894187 3.399189 35 H 3.403488 2.140045 1.089705 2.181137 3.381895 36 H 3.957017 4.872381 4.874305 3.934107 2.717815 37 H 7.383843 8.594652 9.277782 8.900060 7.759646 38 H 9.098689 10.211496 10.700191 10.181851 9.095028 39 H 11.163315 12.170471 12.494083 11.884822 10.885781 40 H 9.982527 10.697450 10.538769 9.662982 8.898749 41 H 7.575411 8.374799 8.308864 7.444898 6.561952 42 H 4.081839 5.037110 5.117703 4.195051 2.940411 43 H 4.486338 5.722367 6.183453 5.516435 4.197019 21 22 23 24 25 21 C 0.000000 22 C 1.382792 0.000000 23 C 3.806136 2.438538 0.000000 24 C 3.541369 2.237039 1.409175 0.000000 25 C 4.823411 3.622638 2.562842 1.475420 0.000000 26 C 6.044002 4.749788 3.027535 2.514459 1.405407 27 C 7.246454 6.011144 4.415829 3.787212 2.428384 28 C 7.444402 6.359336 5.233878 4.278903 2.803662 29 C 6.497884 5.573994 4.986548 3.768661 2.428289 30 C 5.128392 4.186724 3.809615 2.487476 1.405745 31 C 8.827582 7.776549 6.641200 5.711771 4.236550 32 H 6.654860 7.855572 9.897083 10.059300 11.404132 33 H 4.672907 5.287799 6.623111 7.232348 8.678834 34 H 3.890752 4.634545 6.315721 6.640961 8.012923 35 H 6.059700 7.149790 9.281243 9.009424 10.053424 36 H 1.084129 2.087783 4.470056 3.877182 4.938874 37 H 4.852558 3.501063 1.080834 2.241624 2.947444 38 H 6.225856 4.863476 2.719605 2.752018 2.170141 39 H 8.179617 6.897887 5.066666 4.661638 3.410765 40 H 6.978388 6.214716 5.931561 4.635680 3.411194 41 H 4.502854 3.801723 4.087738 2.680100 2.153297 42 H 2.699475 3.879995 6.086106 5.895043 7.090209 43 H 2.758957 3.452724 5.174863 5.351824 6.667780 26 27 28 29 30 26 C 0.000000 27 C 1.389123 0.000000 28 C 2.416808 1.404861 0.000000 29 C 2.797964 2.434478 1.405897 0.000000 30 C 2.423039 2.797399 2.416467 1.388060 0.000000 31 C 3.726311 2.457066 1.432888 2.458741 3.726391 32 H 12.536666 13.789434 14.016742 13.019540 11.689706 33 H 9.526335 10.880253 11.446225 10.758730 9.389035 34 H 9.026679 10.309921 10.686278 9.852130 8.503577 35 H 11.310767 12.344114 12.256826 11.111366 9.958427 36 H 6.269461 7.345902 7.338323 6.243681 4.940397 37 H 2.890269 4.226700 5.279754 5.318562 4.328098 38 H 1.083688 2.131040 3.390683 3.881518 3.413325 39 H 2.149325 1.083826 2.161463 3.416498 3.881218 40 H 3.881928 3.416223 2.162125 1.083973 2.149159 41 H 3.402408 3.880576 3.400586 2.146081 1.083210 42 H 8.292590 9.445659 9.561456 8.544100 7.255294 43 H 7.674416 8.927852 9.293356 8.486959 7.160303 31 32 33 34 35 31 C 0.000000 32 H 15.378309 0.000000 33 H 12.866788 4.170751 0.000000 34 H 12.075359 5.333938 3.931186 0.000000 35 H 13.469448 6.238463 7.388713 4.268427 0.000000 36 H 8.659227 6.844400 5.453932 4.512039 5.861238 37 H 6.614347 10.733560 7.231286 7.074118 10.218441 38 H 4.586158 12.532035 9.252094 8.944784 11.589447 39 H 2.679820 14.667903 11.591560 11.123585 13.313565 40 H 2.681536 13.365054 11.390112 10.363368 11.227092 41 H 4.601960 10.953243 8.971404 7.950917 9.092604 42 H 10.887232 4.601988 3.840714 4.556969 6.153920 43 H 10.670595 5.142467 2.773721 4.549402 7.264758 36 37 38 39 40 36 H 0.000000 37 H 5.547947 0.000000 38 H 6.623270 2.217126 0.000000 39 H 8.345339 4.665951 2.451914 0.000000 40 H 6.567285 6.343274 4.965450 4.311678 0.000000 41 H 4.135954 4.815616 4.308604 4.964400 2.476912 42 H 2.683660 7.058068 8.462832 10.374667 8.884401 43 H 3.311527 6.002429 7.633586 9.745351 9.022110 41 42 43 41 H 0.000000 42 H 6.525666 0.000000 43 H 6.659490 1.780846 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): 0.3092203 0.0577939 0.0546094 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 2787.1603532301 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-59935.chk" B after Tr= -0.028876 0.009226 -0.001418 Rot= 0.999999 -0.000098 0.000137 0.001176 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 3.55D-15 for 3049. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3364 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3049. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 3345 1786. EnCoef did 4 forward-backward iterations Error on total polarization charges = 0.01041 SCF Done: E(RB3LYP) = -1754.75205580 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 0.000608215 -0.000503888 -0.000711574 2 9 0.000424461 0.000400320 0.000373519 3 9 -0.000086003 -0.000064363 0.000462354 4 8 0.000274803 -0.000603319 0.000481276 5 1 -0.000258468 0.000040605 0.000043898 6 7 0.000059744 0.000551500 0.000705608 7 7 0.000545471 -0.000694295 -0.000214595 8 7 -0.000579889 -0.000036695 0.001298317 9 7 0.000149672 0.000023083 0.000347385 10 7 0.000027024 -0.000557828 0.000014212 11 6 -0.000273866 0.000422341 -0.001124047 12 6 0.000138133 -0.000305227 -0.000273237 13 6 0.000258633 0.000020946 -0.000475828 14 6 0.000415351 0.001011340 -0.000929592 15 6 -0.000088829 -0.000788241 0.000211560 16 6 -0.000106275 0.000126272 0.000225771 17 6 -0.000371287 -0.000511907 -0.000100587 18 6 0.000012456 0.000752212 -0.000000351 19 6 0.000014737 -0.001237900 -0.000033220 20 6 -0.000083524 0.000753452 -0.000350201 21 6 -0.000459002 0.000115183 0.000568190 22 6 -0.000464807 0.000412492 -0.000019522 23 6 -0.000531211 0.000167941 0.000270368 24 6 0.000413996 0.000022852 -0.000555119 25 6 0.000061820 -0.000272738 -0.000006111 26 6 -0.000081477 0.000193030 0.000169284 27 6 0.000116553 -0.000066353 -0.000472991 28 6 -0.000059022 -0.000413711 0.000373549 29 6 0.000051261 -0.000183233 -0.000182930 30 6 -0.000111862 0.000324052 0.000274013 31 6 -0.000001692 0.001100150 -0.000226202 32 1 0.000052934 0.000039528 -0.000098470 33 1 -0.000038479 -0.000079562 0.000060491 34 1 0.000059502 -0.000076768 -0.000250501 35 1 0.000076243 0.000048669 0.000032984 36 1 0.000054051 0.000103914 -0.000035981 37 1 -0.000052833 0.000052774 0.000064049 38 1 0.000016265 -0.000120793 -0.000049331 39 1 -0.000010650 -0.000038710 0.000059842 40 1 -0.000017682 0.000088694 0.000048106 41 1 0.000023215 -0.000039794 -0.000028944 42 1 -0.000089665 -0.000035358 0.000007963 43 1 -0.000088014 -0.000140666 0.000046597 ------------------------------------------------------------------- Cartesian Forces: Max 0.001298317 RMS 0.000383147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001152779 RMS 0.000252810 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= -1.86D-04 DEPred=-2.09D-04 R= 8.89D-01 TightC=F SS= 1.41D+00 RLast= 8.98D-02 DXNew= 4.2426D-01 2.6930D-01 Trust test= 8.89D-01 RLast= 8.98D-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 0.01373 0.01464 0.01493 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 0.02122 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 0.03546 0.04455 0.05458 0.06681 Eigenvalues --- 0.07264 0.08010 0.09456 0.12104 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 --- 0.16174 0.17017 0.19337 0.22001 0.22075 Eigenvalues --- 0.22852 0.22973 0.23480 0.23550 0.23702 Eigenvalues --- 0.23801 0.23962 0.24619 0.24960 0.24976 Eigenvalues --- 0.24987 0.24997 0.24999 0.24999 0.25310 Eigenvalues --- 0.26096 0.26391 0.27285 0.27748 0.33190 Eigenvalues --- 0.33975 0.34355 0.34772 0.34990 0.35000 Eigenvalues --- 0.35128 0.35346 0.35385 0.35402 0.35540 Eigenvalues --- 0.35622 0.35805 0.35875 0.35935 0.36902 Eigenvalues --- 0.38676 0.40557 0.41129 0.41366 0.41894 Eigenvalues --- 0.42559 0.43515 0.43990 0.44776 0.44954 Eigenvalues --- 0.45553 0.45776 0.46085 0.46144 0.47667 Eigenvalues --- 0.47991 0.48636 0.50171 0.50394 0.51364 Eigenvalues --- 0.52463 0.52854 0.53222 0.54610 0.55190 Eigenvalues --- 0.58301 0.61867 1.25597 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-9.98460116D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.83648 0.16352 Iteration 1 RMS(Cart)= 0.00950580 RMS(Int)= 0.00013220 Iteration 2 RMS(Cart)= 0.00013668 RMS(Int)= 0.00000142 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37833 0.00029 -0.00040 0.00172 0.00132 3.37965 R2 3.19833 0.00038 -0.00045 0.00157 0.00112 3.19945 R3 2.56736 -0.00069 0.00025 -0.00126 -0.00102 2.56634 R4 2.61795 0.00018 -0.00012 0.00119 0.00107 2.61902 R5 1.83109 0.00024 -0.00028 0.00106 0.00078 1.83188 R6 2.67844 0.00051 -0.00018 0.00112 0.00094 2.67937 R7 2.57926 -0.00008 0.00008 -0.00036 -0.00028 2.57899 R8 2.50388 0.00008 0.00010 -0.00008 0.00002 2.50390 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 2.55377 0.00013 -0.00017 0.00054 0.00037 2.55414 R12 2.74132 -0.00033 0.00017 -0.00100 -0.00082 2.74049 R13 2.54556 -0.00020 -0.00010 0.00021 0.00011 2.54566 R14 2.53742 -0.00048 0.00010 -0.00115 -0.00105 2.53637 R15 2.19955 -0.00019 0.00006 -0.00027 -0.00021 2.19935 R16 2.04357 0.00012 -0.00007 0.00042 0.00035 2.04392 R17 2.04011 0.00010 -0.00008 0.00041 0.00033 2.04043 R18 2.94826 -0.00003 0.00015 -0.00043 -0.00028 2.94798 R19 2.05415 -0.00005 -0.00022 0.00056 0.00034 2.05450 R20 2.06352 0.00006 -0.00019 0.00060 0.00041 2.06393 R21 2.97233 -0.00060 0.00119 -0.00462 -0.00342 2.96891 R22 2.80620 0.00012 -0.00036 0.00153 0.00117 2.80737 R23 2.64865 0.00000 -0.00016 0.00046 0.00030 2.64895 R24 2.64260 0.00001 0.00070 -0.00156 -0.00086 2.64175 R25 2.62629 0.00007 -0.00013 0.00047 0.00034 2.62662 R26 2.04541 0.00008 -0.00003 0.00026 0.00024 2.04564 R27 2.64176 0.00021 0.00015 -0.00026 -0.00012 2.64165 R28 2.62578 -0.00060 0.00010 -0.00070 -0.00060 2.62518 R29 2.05924 -0.00005 -0.00001 -0.00001 -0.00002 2.05923 R30 2.59330 -0.00063 0.00003 -0.00072 -0.00069 2.59261 R31 2.61310 -0.00065 -0.00014 -0.00075 -0.00089 2.61221 R32 2.04871 0.00010 -0.00014 0.00029 0.00015 2.04886 R33 2.66296 -0.00007 0.00006 0.00006 0.00013 2.66308 R34 2.04248 0.00000 -0.00006 0.00016 0.00010 2.04258 R35 2.78814 -0.00002 0.00005 -0.00020 -0.00015 2.78799 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 2.04787 0.00013 -0.00014 0.00060 0.00046 2.04833 R40 2.65480 0.00014 0.00008 -0.00002 0.00007 2.65487 R41 2.04813 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 2.62305 -0.00020 -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 -0.00073 -0.00085 1.55111 A2 1.91153 -0.00017 0.00064 -0.00237 -0.00174 1.90979 A3 1.78730 0.00070 -0.00032 0.00279 0.00247 1.78977 A4 1.78346 0.00073 -0.00033 0.00310 0.00277 1.78623 A5 1.91295 -0.00050 0.00025 -0.00189 -0.00164 1.91131 A6 2.11346 0.00022 0.00007 0.00040 0.00047 2.11392 A7 2.25650 0.00029 -0.00031 0.00149 0.00119 2.25769 A8 1.96424 -0.00033 -0.00034 -0.00012 -0.00046 1.96377 A9 2.01316 -0.00080 0.00035 -0.00345 -0.00310 2.01006 A10 2.14943 0.00039 -0.00016 0.00163 0.00147 2.15090 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 2.21416 0.00008 0.00011 -0.00002 0.00009 2.21425 A14 2.14115 0.00005 -0.00016 0.00055 0.00039 2.14154 A15 1.96663 -0.00007 -0.00020 0.00019 -0.00001 1.96663 A16 1.87541 0.00010 0.00041 -0.00014 0.00027 1.87568 A17 1.90410 0.00002 -0.00053 0.00109 0.00056 1.90466 A18 1.91870 -0.00001 0.00061 -0.00167 -0.00106 1.91765 A19 1.88539 -0.00009 -0.00004 -0.00071 -0.00076 1.88463 A20 1.91336 0.00005 -0.00026 0.00132 0.00106 1.91442 A21 1.83151 -0.00023 -0.00070 0.00146 0.00076 1.83227 A22 1.95362 0.00033 -0.00026 0.00134 0.00107 1.95470 A23 1.95872 -0.00021 -0.00110 -0.00043 -0.00153 1.95719 A24 1.93379 0.00021 0.00090 -0.00091 0.00000 1.93379 A25 1.92179 0.00033 0.00028 0.00049 0.00077 1.92256 A26 1.86561 -0.00040 0.00087 -0.00190 -0.00103 1.86459 A27 2.09453 0.00085 -0.00133 0.00440 0.00307 2.09760 A28 2.13172 -0.00087 0.00168 -0.00510 -0.00341 2.12831 A29 2.05592 0.00003 -0.00031 0.00057 0.00025 2.05617 A30 2.07338 -0.00018 0.00021 -0.00091 -0.00070 2.07268 A31 2.13476 0.00024 -0.00028 0.00123 0.00095 2.13571 A32 2.07413 -0.00006 0.00011 -0.00055 -0.00044 2.07369 A33 2.06214 0.00004 -0.00016 0.00040 0.00024 2.06238 A34 2.08809 -0.00012 0.00023 -0.00103 -0.00080 2.08730 A35 2.13192 0.00008 -0.00006 0.00072 0.00066 2.13258 A36 2.07705 -0.00030 0.00027 -0.00116 -0.00089 2.07616 A37 2.06235 0.00023 -0.00018 0.00102 0.00084 2.06319 A38 2.14277 0.00007 -0.00008 0.00016 0.00008 2.14285 A39 2.06883 0.00051 -0.00042 0.00133 0.00091 2.06974 A40 2.04403 -0.00021 0.00082 -0.00235 -0.00153 2.04250 A41 2.08207 0.00035 -0.00120 0.00304 0.00184 2.08390 A42 2.15638 -0.00013 0.00033 -0.00051 -0.00018 2.15620 A43 2.23979 -0.00092 -0.00076 -0.00135 -0.00210 2.23769 A44 2.03469 0.00040 0.00060 0.00003 0.00063 2.03532 A45 2.00870 0.00052 0.00016 0.00131 0.00147 2.01017 A46 1.96087 0.00046 0.00037 0.00024 0.00062 1.96149 A47 2.19472 -0.00072 -0.00053 -0.00057 -0.00110 2.19363 A48 2.12657 0.00025 0.00010 0.00034 0.00045 2.12701 A49 1.95339 0.00006 0.00015 -0.00014 0.00002 1.95340 A50 2.09761 0.00006 -0.00031 0.00113 0.00083 2.09844 A51 2.23215 -0.00012 0.00015 -0.00097 -0.00082 2.23133 A52 1.99422 0.00029 -0.00007 0.00081 0.00074 1.99496 A53 2.10126 -0.00017 0.00014 -0.00068 -0.00054 2.10073 A54 2.18768 -0.00011 -0.00008 -0.00013 -0.00021 2.18746 A55 2.12159 0.00001 -0.00027 0.00070 0.00043 2.12203 A56 2.08343 0.00001 0.00011 -0.00030 -0.00019 2.08324 A57 2.07816 -0.00002 0.00015 -0.00040 -0.00025 2.07791 A58 2.10625 -0.00003 -0.00010 0.00012 0.00002 2.10627 A59 2.10846 -0.00002 0.00015 -0.00043 -0.00028 2.10817 A60 2.06847 0.00005 -0.00005 0.00032 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 2.09819 A63 2.09477 -0.00006 0.00026 -0.00081 -0.00056 2.09421 A64 2.09481 -0.00008 0.00029 -0.00095 -0.00066 2.09415 A65 2.09364 0.00025 -0.00007 0.00087 0.00080 2.09444 A66 2.09474 -0.00017 -0.00022 0.00008 -0.00015 2.09459 A67 2.08984 0.00002 -0.00022 0.00059 0.00037 2.09021 A68 2.09413 -0.00004 0.00027 -0.00086 -0.00059 2.09354 A69 2.09922 0.00003 -0.00005 0.00027 0.00021 2.09943 A70 2.10702 0.00001 0.00001 0.00002 0.00003 2.10704 A71 2.08099 -0.00006 0.00023 -0.00082 -0.00059 2.08040 A72 2.09518 0.00005 -0.00024 0.00080 0.00056 2.09574 A73 3.15548 -0.00115 -0.00336 -0.03855 -0.04191 3.11358 A74 3.14209 -0.00004 -0.00022 -0.00118 -0.00140 3.14069 D1 -0.01258 0.00025 0.00310 0.00336 0.00646 -0.00612 D2 3.08081 0.00017 0.00203 0.00369 0.00571 3.08652 D3 0.00746 -0.00026 -0.00327 -0.00308 -0.00635 0.00111 D4 3.13972 -0.00008 -0.00078 -0.00174 -0.00251 3.13721 D5 -2.92341 -0.00008 -0.00218 0.00512 0.00294 -2.92047 D6 -0.82484 0.00021 -0.00167 0.00566 0.00400 -0.82084 D7 1.27295 -0.00022 -0.00150 0.00385 0.00235 1.27530 D8 -0.00071 0.00020 0.00116 0.00273 0.00389 0.00318 D9 3.13718 -0.00004 -0.00015 -0.00105 -0.00121 3.13597 D10 -0.00307 -0.00008 -0.00029 -0.00109 -0.00138 -0.00446 D11 3.13949 -0.00009 -0.00003 -0.00239 -0.00242 3.13707 D12 -0.00570 0.00017 0.00120 0.00224 0.00345 -0.00226 D13 -3.12429 0.00013 0.00066 0.00239 0.00305 -3.12124 D14 0.00400 -0.00023 -0.00148 -0.00312 -0.00460 -0.00060 D15 -3.13396 0.00001 -0.00019 0.00060 0.00040 -3.13356 D16 0.00579 -0.00006 -0.00059 -0.00074 -0.00133 0.00446 D17 -3.13672 -0.00005 -0.00084 0.00049 -0.00035 -3.13707 D18 3.12193 -0.00003 0.00002 -0.00093 -0.00091 3.12102 D19 -0.02058 -0.00001 -0.00023 0.00030 0.00007 -0.02051 D20 1.79107 0.00007 0.00135 -0.00252 -0.00117 1.78990 D21 -0.32508 0.00006 0.00043 -0.00046 -0.00003 -0.32511 D22 -2.39822 -0.00008 0.00080 -0.00255 -0.00174 -2.39996 D23 -1.32252 0.00004 0.00068 -0.00228 -0.00160 -1.32412 D24 2.84451 0.00003 -0.00024 -0.00022 -0.00046 2.84405 D25 0.77138 -0.00011 0.00013 -0.00231 -0.00218 0.76920 D26 0.01439 -0.00018 -0.00203 -0.00270 -0.00473 0.00966 D27 -3.08115 -0.00007 -0.00098 -0.00298 -0.00397 -3.08512 D28 -0.00882 -0.00002 -0.00050 0.00034 -0.00016 -0.00898 D29 3.13927 0.00005 0.00058 0.00116 0.00174 3.14101 D30 1.13220 0.00011 -0.00122 -0.00246 -0.00369 1.12851 D31 -0.97948 -0.00025 -0.00097 -0.00446 -0.00543 -0.98491 D32 -3.03965 -0.00009 -0.00280 -0.00185 -0.00465 -3.04430 D33 -3.05967 0.00019 -0.00042 -0.00367 -0.00408 -3.06375 D34 1.11184 -0.00017 -0.00016 -0.00566 -0.00583 1.10601 D35 -0.94833 -0.00002 -0.00199 -0.00306 -0.00504 -0.95337 D36 -0.97246 0.00020 -0.00040 -0.00347 -0.00387 -0.97633 D37 -3.08414 -0.00017 -0.00015 -0.00546 -0.00562 -3.08975 D38 1.13888 -0.00001 -0.00198 -0.00286 -0.00483 1.13405 D39 -0.02457 -0.00032 -0.00297 0.00166 -0.00131 -0.02588 D40 -3.11659 -0.00038 -0.00400 0.00468 0.00068 -3.11591 D41 2.01323 -0.00026 -0.00343 0.00374 0.00031 2.01354 D42 -1.07879 -0.00033 -0.00446 0.00676 0.00231 -1.07649 D43 -2.17589 0.00001 -0.00202 0.00265 0.00062 -2.17526 D44 1.01528 -0.00005 -0.00305 0.00567 0.00262 1.01789 D45 0.13064 -0.00015 -0.00161 -0.00056 -0.00218 0.12846 D46 -3.01271 -0.00014 -0.00216 0.00080 -0.00136 -3.01408 D47 -1.90263 0.00006 -0.00025 -0.00243 -0.00268 -1.90531 D48 1.23720 0.00006 -0.00080 -0.00107 -0.00187 1.23534 D49 2.27879 -0.00015 -0.00204 -0.00047 -0.00250 2.27629 D50 -0.86456 -0.00014 -0.00258 0.00089 -0.00169 -0.86625 D51 -3.11250 0.00001 -0.00071 0.00187 0.00116 -3.11134 D52 -0.01741 -0.00012 0.00058 -0.00402 -0.00344 -0.02085 D53 -0.01836 0.00005 0.00033 -0.00119 -0.00086 -0.01922 D54 3.07673 -0.00009 0.00162 -0.00708 -0.00546 3.07127 D55 0.05104 -0.00025 0.00166 -0.00706 -0.00540 0.04564 D56 -3.13145 0.00002 0.00037 -0.00205 -0.00169 -3.13314 D57 -3.04203 -0.00034 0.00067 -0.00421 -0.00353 -3.04556 D58 0.05866 -0.00006 -0.00061 0.00079 0.00018 0.05884 D59 -3.13955 -0.00008 -0.00039 -0.00073 -0.00113 -3.14068 D60 -0.04708 0.00001 0.00002 0.00138 0.00140 -0.04569 D61 0.04691 0.00003 -0.00163 0.00490 0.00327 0.05017 D62 3.13937 0.00013 -0.00122 0.00701 0.00579 -3.13802 D63 -3.11667 0.00004 0.00033 0.00100 0.00133 -3.11535 D64 0.07214 0.00005 0.00008 0.00038 0.00046 0.07261 D65 0.07476 -0.00006 -0.00008 -0.00118 -0.00126 0.07349 D66 -3.01961 -0.00005 -0.00033 -0.00180 -0.00213 -3.02174 D67 -0.03477 0.00005 -0.00019 0.00074 0.00055 -0.03421 D68 3.05731 0.00004 0.00007 0.00141 0.00148 3.05879 D69 3.06821 0.00029 -0.00072 0.00442 0.00370 3.07191 D70 -0.03164 0.00002 0.00054 -0.00056 -0.00002 -0.03166 D71 0.06779 -0.00003 0.00031 -0.00192 -0.00161 0.06618 D72 -3.12629 -0.00012 -0.00085 -0.00157 -0.00242 -3.12871 D73 -3.07207 -0.00003 0.00085 -0.00326 -0.00242 -3.07448 D74 0.01704 -0.00012 -0.00031 -0.00291 -0.00322 0.01381 D75 -0.00107 0.00022 0.00293 0.00230 0.00524 0.00417 D76 3.13365 0.00014 0.00179 0.00143 0.00322 3.13688 D77 -3.13244 0.00002 0.00021 0.00082 0.00103 -3.13141 D78 0.00228 -0.00005 -0.00093 -0.00005 -0.00098 0.00130 D79 -3.08286 -0.00006 -0.00069 -0.00136 -0.00206 -3.08492 D80 0.05826 -0.00005 -0.00061 -0.00118 -0.00179 0.05646 D81 0.06600 0.00002 0.00052 -0.00045 0.00006 0.06606 D82 -3.07607 0.00003 0.00060 -0.00027 0.00033 -3.07575 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 -0.00018 0.00224 D86 -3.13446 -0.00001 -0.00015 0.00008 -0.00007 -3.13454 D87 3.13982 -0.00000 0.00001 -0.00014 -0.00013 3.13968 D88 -0.00040 -0.00001 0.00000 -0.00034 -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 3.14066 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 -0.00195 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 0.001153 0.000002 NO RMS Force 0.000253 0.000001 NO Maximum Displacement 0.084408 0.000006 NO RMS Displacement 0.009518 0.000004 NO Predicted change in Energy=-5.005427D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178857 5.332104 7.732100 2 9 0 -0.368458 7.457770 1.380609 3 9 0 2.924840 10.163988 4.797897 4 8 0 2.670035 5.919319 5.010987 5 1 0 1.721473 5.722921 4.973990 6 7 0 5.260912 6.051754 1.666143 7 7 0 4.960638 8.130553 2.527393 8 7 0 4.757096 7.180150 3.484297 9 7 0 1.853339 7.719426 8.753325 10 7 0 -0.055655 9.128130 16.006725 11 6 0 5.257913 7.401257 1.462783 12 6 0 4.938104 5.953034 2.947427 13 6 0 4.376059 7.545971 4.834885 14 6 0 2.857682 7.320981 5.113318 15 6 0 1.977800 8.109603 4.077860 16 6 0 1.159427 7.415934 3.175622 17 6 0 0.421190 8.141843 2.248249 18 6 0 0.427196 9.539473 2.221386 19 6 0 1.263439 10.225307 3.093257 20 6 0 2.023711 9.503232 3.978044 21 6 0 2.502439 7.836501 6.460551 22 6 0 2.170181 7.115010 7.591865 23 6 0 1.761533 5.491959 9.365134 24 6 0 1.630442 6.842725 9.744883 25 6 0 1.270837 7.318618 11.094267 26 6 0 1.097754 6.427620 12.167046 27 6 0 0.756764 6.896042 13.429460 28 6 0 0.583328 8.274315 13.639254 29 6 0 0.756022 9.174478 12.573330 30 6 0 1.096620 8.695944 11.315739 31 6 0 0.231097 8.762437 14.939685 32 1 0 5.487761 7.857644 0.509511 33 1 0 4.825277 5.043863 3.518864 34 1 0 1.117261 6.334687 3.144797 35 1 0 -0.260609 10.044644 1.543772 36 1 0 2.501221 8.913698 6.583651 37 1 0 1.623416 4.613810 9.980031 38 1 0 1.231505 5.360818 12.029387 39 1 0 0.625872 6.202112 14.251850 40 1 0 0.622510 10.237993 12.735976 41 1 0 1.230341 9.384946 10.490580 42 1 0 4.625305 8.595366 4.971394 43 1 0 4.942525 6.938016 5.543670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165801 0.000000 3 F 5.702029 5.463268 0.000000 4 O 2.826753 4.977843 4.257646 0.000000 5 H 2.822961 4.504431 4.604582 0.969387 0.000000 6 N 6.841987 5.809322 5.672353 4.232985 4.855678 7 N 6.531354 5.492451 3.665313 4.037902 4.719610 8 N 5.301548 5.547421 3.739785 2.876856 3.682079 9 N 2.616901 7.704660 4.771730 4.232312 4.276306 10 N 9.374022 14.724511 11.644491 11.774214 11.682246 11 C 7.284663 5.627255 4.919238 4.634976 5.258498 12 C 5.558065 5.733999 5.020917 3.066522 3.808757 13 C 4.257083 5.869433 2.993563 2.363795 3.223304 14 C 3.357745 4.935565 2.861240 1.417864 1.965751 15 C 4.594387 3.633866 2.373992 2.479366 2.562226 16 C 5.113029 2.357595 3.646952 2.808978 2.533044 17 C 6.407546 1.358051 4.105854 4.198766 3.869313 18 C 7.151100 2.381903 3.642341 5.090944 4.880373 19 C 6.804431 3.640813 2.381136 4.919119 4.900860 20 C 5.613850 4.080816 1.385926 3.785384 3.920970 21 C 2.827286 5.847333 2.891373 2.409338 2.699443 22 C 1.788433 6.718771 4.203812 2.887986 2.998753 23 C 1.693078 8.494346 6.636323 4.468401 4.397397 24 C 2.575661 8.621773 6.097452 4.933883 4.901394 25 C 4.009353 9.851995 7.104655 6.397037 6.340908 26 C 4.694432 10.934268 8.461858 7.344359 7.254356 27 C 6.076855 12.114310 9.480713 8.688227 8.590801 28 C 6.789462 12.322623 9.339333 9.184081 9.104493 29 C 6.342382 11.379304 8.132666 8.452724 8.402102 30 C 5.032805 10.118614 6.926746 7.066483 7.031863 31 C 8.216462 13.634889 10.586617 10.611823 10.524969 32 H 8.336245 5.934139 5.502549 5.653315 6.218805 33 H 4.983772 6.113425 5.609213 2.763680 3.494584 34 H 4.814094 2.565353 4.545726 2.462986 2.021206 35 H 8.151958 2.594258 4.555289 6.134212 5.862792 36 H 3.775006 6.117715 2.220719 3.386455 3.657879 37 H 2.424388 9.273928 7.704070 5.243202 5.128372 38 H 4.400566 10.970578 8.844901 7.186044 7.081654 39 H 6.758390 12.970514 10.505186 9.468481 9.354607 40 H 7.178352 11.732690 8.265548 9.083983 9.046658 41 H 4.993438 9.447843 5.990398 6.641477 6.639608 42 H 4.924985 6.255041 2.319970 3.314494 4.084506 43 H 3.873763 6.768144 3.877386 2.546705 3.489437 6 7 8 9 10 6 N 0.000000 7 N 2.270093 0.000000 8 N 2.198361 1.363950 0.000000 9 N 8.038708 6.970406 6.040304 0.000000 10 N 15.600714 14.417030 13.556120 7.631548 0.000000 11 C 1.364742 1.324251 2.094332 8.052600 15.580191 12 C 1.325005 2.217775 1.351595 6.807670 14.337508 13 C 3.613388 2.451120 1.450207 4.663515 12.122431 14 C 4.389700 3.429991 2.506255 3.796988 11.420142 15 C 4.563984 3.361802 2.990098 4.693367 12.143729 16 C 4.578395 3.921746 3.618576 5.628889 13.001740 17 C 5.303794 4.548036 4.610070 6.674241 13.802022 18 C 5.986425 4.757183 5.090125 6.929118 13.799924 19 C 5.952730 4.286896 4.650971 6.218021 13.026951 20 C 5.266598 3.551644 3.621034 5.100421 12.212847 21 C 5.812129 4.647466 3.791090 2.385759 9.967025 22 C 6.767371 5.870848 4.854738 1.347107 8.934029 23 C 8.475463 7.996946 6.812314 2.311784 7.786825 24 C 8.892243 8.052382 7.006051 1.342190 6.875803 25 C 10.315772 9.362969 8.371667 2.445397 5.400570 26 C 11.302306 10.523534 9.452365 3.727353 4.833864 27 C 12.624413 11.749538 10.723322 4.873057 3.504930 28 C 13.045112 11.943826 11.033616 5.078694 2.596578 29 C 12.207054 10.940266 10.128991 4.232461 3.528338 30 C 10.837332 9.616929 8.776571 2.844675 4.849729 31 C 14.451082 13.297851 12.418301 6.480015 1.163844 32 H 2.156501 2.103375 3.137232 9.010471 16.507793 33 H 2.153647 3.244841 2.137655 6.587157 14.016113 34 H 4.408663 4.286941 3.752128 5.823650 13.213941 35 H 6.815082 5.647360 6.094943 7.864672 14.493412 36 H 6.323646 4.807835 4.207155 2.559985 9.766162 37 H 9.188025 8.890801 7.655104 3.347017 7.714882 38 H 11.140482 10.576661 9.421164 4.084397 5.627489 39 H 13.412913 12.648003 11.574272 5.834612 3.479317 40 H 12.711434 11.290519 10.584836 4.870280 3.519873 41 H 10.257990 8.882621 8.147829 2.485988 5.669885 42 H 4.218843 2.510306 2.057100 4.770122 11.998907 43 H 3.990244 3.243517 2.081833 4.522782 11.800590 11 12 13 14 15 11 C 0.000000 12 C 2.098522 0.000000 13 C 3.488507 2.532951 0.000000 14 C 4.369663 3.300078 1.560005 0.000000 15 C 4.254354 3.833024 2.577289 1.571079 0.000000 16 C 4.442030 4.058393 3.621710 2.578323 1.401765 17 C 4.955736 5.067765 4.763060 3.849536 2.402405 18 C 5.336972 5.808439 5.137893 4.380894 2.809874 19 C 5.156504 5.637087 4.460999 3.880382 2.440483 20 C 4.604878 4.707416 3.177828 2.597417 1.397953 21 C 5.723615 4.671398 2.497529 1.485597 2.455004 22 C 6.868892 5.530135 3.557044 2.580364 3.657110 23 C 8.849703 7.175664 5.619418 4.756554 5.903735 24 C 9.058901 7.611674 5.669307 4.815210 5.817283 25 C 10.424447 9.037957 6.990991 6.187878 7.096155 26 C 11.525456 9.998745 8.109166 7.324652 8.308939 27 C 12.795193 11.324571 9.348178 8.587937 9.508737 28 C 13.072124 11.775721 9.614167 8.875423 9.663950 29 C 12.118399 10.978412 8.697139 7.968953 8.648682 30 C 10.773733 9.607768 7.353817 6.592564 7.314859 31 C 14.448135 13.185709 10.989426 10.272986 11.020726 32 H 1.081594 3.142148 4.476816 5.329198 5.011629 33 H 3.157839 1.079751 2.862561 3.405728 4.221300 34 H 4.594751 3.844926 3.865665 2.806584 2.182077 35 H 6.119489 6.762998 6.210756 5.466602 3.895698 36 H 6.009170 5.284511 2.905835 2.196746 2.683193 37 H 9.670727 7.889119 6.530478 5.704129 6.868900 38 H 11.490365 9.827085 8.150090 7.370123 8.446275 39 H 13.654816 12.101544 10.224925 9.473417 10.439171 40 H 12.514748 11.523928 9.152232 8.462262 9.018304 41 H 10.082533 9.078804 6.727871 5.985243 6.580894 42 H 3.759846 3.343083 1.087193 2.183733 2.836133 43 H 4.119187 2.776813 1.092185 2.162970 3.508677 16 17 18 19 20 16 C 0.000000 17 C 1.389949 0.000000 18 C 2.440522 1.397901 0.000000 19 C 2.812504 2.400884 1.389183 0.000000 20 C 2.397432 2.722800 2.374030 1.371952 0.000000 21 C 3.573698 4.708324 5.017695 4.310473 3.028203 22 C 4.540416 5.715557 6.144759 5.543790 4.334139 23 C 6.509552 7.711579 8.318410 7.873317 6.721591 24 C 6.611022 7.703864 8.082280 7.471324 6.363127 25 C 7.920026 8.924776 9.185419 8.512640 7.481977 26 C 9.045787 10.088549 10.442673 9.837861 8.796393 27 C 10.274903 11.255404 11.520298 10.870963 9.885943 28 C 10.514576 11.392929 11.488808 10.746486 9.844995 29 C 9.569332 10.381991 10.363594 9.551623 8.694484 30 C 8.240381 9.109479 9.157889 8.365165 7.439959 31 C 11.877207 12.708022 12.743523 11.980967 11.131928 32 H 5.102718 5.364151 5.600748 5.488758 5.170911 33 H 4.379840 5.532443 6.421610 6.301999 5.286359 34 H 1.082507 2.134040 3.405808 3.893706 3.399357 35 H 3.404344 2.140511 1.089695 2.180887 3.381852 36 H 3.957066 4.870113 4.870578 3.928775 2.713808 37 H 7.373410 8.583288 9.267668 8.890790 7.751809 38 H 9.089436 10.201048 10.691350 10.174414 9.089077 39 H 11.155307 12.161040 12.486373 11.878838 10.881289 40 H 9.982618 10.697046 10.539576 9.664004 8.899697 41 H 7.575661 8.374727 8.309541 7.444977 6.561749 42 H 4.077765 5.029491 5.106662 4.181656 2.929037 43 H 4.488640 5.722890 6.180076 5.508764 4.189391 21 22 23 24 25 21 C 0.000000 22 C 1.382323 0.000000 23 C 3.805578 2.438395 0.000000 24 C 3.540453 2.236279 1.409241 0.000000 25 C 4.822485 3.621753 2.562687 1.475340 0.000000 26 C 6.043357 4.749198 3.027668 2.514546 1.405237 27 C 7.245519 6.010259 4.415853 3.787119 2.428162 28 C 7.443685 6.358695 5.234289 4.279256 2.804102 29 C 6.496631 5.572813 4.986434 3.768528 2.428349 30 C 5.127165 4.185585 3.809526 2.487363 1.405855 31 C 8.826781 7.775894 6.641828 5.712218 4.237088 32 H 6.657888 7.856054 9.894609 10.059874 11.406579 33 H 4.674178 5.284745 6.615603 7.225385 8.671522 34 H 3.894661 4.636158 6.310140 6.639472 8.011603 35 H 6.056818 7.146393 9.273063 9.004809 10.049303 36 H 1.084209 2.088388 4.471251 3.878218 4.940018 37 H 4.852336 3.501184 1.080889 2.241295 2.946493 38 H 6.225449 4.863117 2.719628 2.752119 2.170018 39 H 8.179063 6.897367 5.066956 4.661792 3.410704 40 H 6.977266 6.213709 5.931676 4.635775 3.411493 41 H 4.500782 3.799797 4.087070 2.679372 2.153088 42 H 2.701856 3.884065 6.094036 5.901453 7.097332 43 H 2.757167 3.451423 5.178164 5.350623 6.665979 26 27 28 29 30 26 C 0.000000 27 C 1.389023 0.000000 28 C 2.417088 1.404896 0.000000 29 C 2.797691 2.433975 1.405813 0.000000 30 C 2.422812 2.796957 2.416601 1.387997 0.000000 31 C 3.726928 2.457750 1.432987 2.458650 3.726464 32 H 12.538550 13.792465 14.022027 13.025327 11.694419 33 H 9.518417 10.872134 11.439068 10.751939 9.382529 34 H 9.022748 10.306279 10.685545 9.853535 8.505308 35 H 11.304068 12.337679 12.253448 11.110440 9.957530 36 H 6.270933 7.347052 7.339527 6.244196 4.940949 37 H 2.889509 4.225900 5.279299 5.317637 4.327291 38 H 1.083931 2.131313 3.391205 3.881490 3.413290 39 H 2.149404 1.083972 2.161275 3.416040 3.880921 40 H 3.881814 3.415785 2.161823 1.084132 2.149364 41 H 3.402043 3.880199 3.400923 2.146421 1.083279 42 H 8.301816 9.454745 9.569350 8.549629 7.260334 43 H 7.675407 8.927936 9.291220 8.482022 7.155283 31 32 33 34 35 31 C 0.000000 32 H 15.384443 0.000000 33 H 12.859606 4.172823 0.000000 34 H 12.074711 5.325917 3.944051 0.000000 35 H 13.466117 6.236700 7.401016 4.269144 0.000000 36 H 8.660234 6.850536 5.456170 4.515790 5.857229 37 H 6.614214 10.730628 7.223818 7.066685 10.208525 38 H 4.587119 12.532254 9.243629 8.938536 11.580706 39 H 2.680341 14.670741 11.583331 11.118708 13.305869 40 H 2.680822 13.372478 11.384085 10.366836 11.228655 41 H 4.602233 10.958102 8.965121 7.954709 9.094146 42 H 10.895128 4.603961 3.842266 4.555600 6.141755 43 H 10.668232 5.146431 2.775141 4.555353 7.261056 36 37 38 39 40 36 H 0.000000 37 H 5.549323 0.000000 38 H 6.625042 2.216185 0.000000 39 H 8.346910 4.665430 2.452327 0.000000 40 H 6.567679 6.342592 4.965579 4.311174 0.000000 41 H 4.135372 4.814448 4.308310 4.964169 2.477691 42 H 2.685599 7.067572 8.473220 10.385085 8.888719 43 H 3.308299 6.008304 7.636999 9.747177 9.015633 41 42 43 41 H 0.000000 42 H 6.527682 0.000000 43 H 6.651292 1.781835 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): 0.3097000 0.0578066 0.0546162 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7062076680 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-59935.chk" B after Tr= 0.003483 0.000136 -0.001764 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 3.66D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2924 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 4.44D-15 for 2924 229. Error on total polarization charges = 0.01041 SCF Done: E(RB3LYP) = -1754.75205090 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 0.000007269 -0.000222997 -0.000206128 2 9 0.000172167 0.000100098 0.000189026 3 9 -0.000220450 0.000290487 -0.000020946 4 8 -0.000129315 -0.000353643 0.000179690 5 1 0.000116387 -0.000008788 -0.000048332 6 7 -0.000159730 -0.000323265 0.000154320 7 7 -0.000159119 0.000315685 0.000003469 8 7 0.000018668 -0.000013909 0.000006875 9 7 -0.000004073 0.000016853 -0.000167814 10 7 -0.000004411 0.001071705 -0.000274356 11 6 0.000078525 -0.000099159 0.000512087 12 6 0.000110146 -0.000057085 -0.000499586 13 6 0.000311528 0.000015827 -0.000106229 14 6 0.000299627 0.000651190 -0.000459615 15 6 -0.000174951 -0.000784845 -0.000159527 16 6 0.000074420 0.000197371 0.000103997 17 6 -0.000145056 -0.000452694 -0.000117489 18 6 0.000125770 0.000617404 0.000058893 19 6 0.000160463 -0.000579177 0.000101202 20 6 -0.000343330 0.000760345 -0.000104080 21 6 -0.000166047 0.000055480 0.000298979 22 6 -0.000038656 0.000261010 0.000133042 23 6 -0.000009247 0.000145589 0.000191593 24 6 0.000065019 -0.000223367 -0.000196405 25 6 0.000007862 -0.000026835 0.000042398 26 6 -0.000042316 0.000040552 0.000142009 27 6 -0.000012614 -0.000244247 0.000157593 28 6 0.000003340 0.001359542 -0.000428376 29 6 0.000084075 -0.000170122 -0.000264824 30 6 -0.000048399 0.000297096 0.000084530 31 6 0.000008617 -0.002290030 0.000621101 32 1 -0.000028275 -0.000018644 0.000076570 33 1 0.000022468 0.000020038 -0.000025915 34 1 -0.000013145 -0.000041469 -0.000027992 35 1 0.000027427 -0.000005409 0.000060526 36 1 0.000058316 -0.000054586 0.000014747 37 1 -0.000003989 0.000045006 -0.000012033 38 1 -0.000021526 0.000039463 0.000048304 39 1 0.000005907 -0.000004852 -0.000023870 40 1 0.000011392 0.000003695 -0.000031941 41 1 -0.000005108 -0.000037221 0.000034588 42 1 -0.000011713 -0.000254535 0.000060405 43 1 -0.000027925 -0.000037556 -0.000100488 ------------------------------------------------------------------- Cartesian Forces: Max 0.002290030 RMS 0.000332880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002426298 RMS 0.000220974 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= 4.90D-06 DEPred=-5.01D-05 R=-9.79D-02 Trust test=-9.79D-02 RLast= 5.13D-02 DXMaxT set to 1.35D-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 0.05834 0.07074 Eigenvalues --- 0.07278 0.07961 0.09398 0.11644 0.12907 Eigenvalues --- 0.15628 0.15990 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16014 0.16030 Eigenvalues --- 0.16175 0.17116 0.19664 0.21376 0.22088 Eigenvalues --- 0.22274 0.22971 0.23356 0.23491 0.23636 Eigenvalues --- 0.23703 0.23928 0.24420 0.24885 0.24978 Eigenvalues --- 0.24985 0.24997 0.24999 0.25132 0.25663 Eigenvalues --- 0.26081 0.26363 0.27164 0.27990 0.31887 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 0.36402 Eigenvalues --- 0.38708 0.40546 0.41131 0.41548 0.41880 Eigenvalues --- 0.42318 0.43278 0.43529 0.44767 0.44855 Eigenvalues --- 0.45171 0.45776 0.46086 0.46142 0.47596 Eigenvalues --- 0.47861 0.48718 0.50148 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=-9.50557387D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.52153 0.44971 0.02876 Iteration 1 RMS(Cart)= 0.00672895 RMS(Int)= 0.00007550 Iteration 2 RMS(Cart)= 0.00007779 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37965 0.00016 -0.00070 0.00131 0.00061 3.38026 R2 3.19945 0.00011 -0.00062 0.00096 0.00035 3.19980 R3 2.56634 -0.00027 0.00053 -0.00096 -0.00043 2.56591 R4 2.61902 -0.00002 -0.00053 0.00115 0.00061 2.61964 R5 1.83188 -0.00011 -0.00042 0.00064 0.00021 1.83209 R6 2.67937 0.00035 -0.00048 0.00101 0.00053 2.67990 R7 2.57899 0.00010 0.00015 -0.00019 -0.00005 2.57894 R8 2.50390 -0.00048 0.00001 -0.00023 -0.00022 2.50368 R9 2.57749 -0.00019 -0.00042 0.00060 0.00018 2.57767 R10 2.50247 -0.00008 -0.00001 -0.00002 -0.00003 2.50244 R11 2.55414 0.00022 -0.00021 0.00045 0.00025 2.55439 R12 2.74049 -0.00020 0.00042 -0.00086 -0.00044 2.74005 R13 2.54566 -0.00018 -0.00007 0.00007 0.00001 2.54567 R14 2.53637 0.00001 0.00052 -0.00098 -0.00046 2.53591 R15 2.19935 0.00009 0.00011 -0.00016 -0.00005 2.19930 R16 2.04392 -0.00008 -0.00018 0.00023 0.00005 2.04396 R17 2.04043 -0.00003 -0.00017 0.00025 0.00008 2.04051 R18 2.94798 0.00008 0.00016 -0.00014 0.00002 2.94800 R19 2.05450 -0.00024 -0.00020 0.00013 -0.00007 2.05442 R20 2.06393 -0.00006 -0.00023 0.00031 0.00008 2.06401 R21 2.96891 0.00018 0.00185 -0.00277 -0.00092 2.96799 R22 2.80737 0.00020 -0.00062 0.00136 0.00074 2.80811 R23 2.64895 -0.00015 -0.00017 0.00019 0.00001 2.64896 R24 2.64175 0.00077 0.00053 -0.00016 0.00037 2.64212 R25 2.62662 -0.00006 -0.00018 0.00025 0.00007 2.62669 R26 2.04564 0.00004 -0.00012 0.00025 0.00014 2.04578 R27 2.64165 0.00029 0.00008 -0.00001 0.00008 2.64173 R28 2.62518 -0.00036 0.00030 -0.00061 -0.00030 2.62487 R29 2.05923 -0.00006 0.00001 -0.00005 -0.00004 2.05918 R30 2.59261 -0.00049 0.00033 -0.00080 -0.00046 2.59215 R31 2.61221 -0.00016 0.00040 -0.00089 -0.00049 2.61172 R32 2.04886 -0.00005 -0.00010 -0.00000 -0.00010 2.04876 R33 2.66308 -0.00015 -0.00005 0.00013 0.00008 2.66316 R34 2.04258 -0.00004 -0.00006 0.00006 -0.00000 2.04258 R35 2.78799 0.00012 0.00008 -0.00004 0.00005 2.78803 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 2.04833 -0.00005 -0.00024 0.00035 0.00011 2.04844 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 2.62278 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 1.55111 -0.00013 0.00038 -0.00081 -0.00043 1.55068 A2 1.90979 0.00007 0.00094 -0.00139 -0.00045 1.90934 A3 1.78977 -0.00023 -0.00124 0.00176 0.00052 1.79030 A4 1.78623 -0.00036 -0.00138 0.00188 0.00050 1.78673 A5 1.91131 0.00015 0.00083 -0.00118 -0.00035 1.91096 A6 2.11392 -0.00016 -0.00021 0.00016 -0.00005 2.11387 A7 2.25769 0.00001 -0.00062 0.00102 0.00040 2.25808 A8 1.96377 -0.00008 0.00016 -0.00045 -0.00028 1.96349 A9 2.01006 0.00037 0.00155 -0.00212 -0.00057 2.00949 A10 2.15090 -0.00017 -0.00073 0.00103 0.00030 2.15120 A11 2.12219 -0.00020 -0.00081 0.00107 0.00026 2.12246 A12 1.92740 0.00007 0.00024 -0.00034 -0.00010 1.92730 A13 2.21425 -0.00005 -0.00002 -0.00001 -0.00004 2.21421 A14 2.14154 -0.00002 -0.00021 0.00035 0.00014 2.14168 A15 1.96663 -0.00019 -0.00003 -0.00027 -0.00030 1.96632 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 1.91765 0.00009 0.00061 -0.00067 -0.00006 1.91759 A19 1.88463 0.00003 0.00035 -0.00074 -0.00038 1.88425 A20 1.91442 -0.00003 -0.00055 0.00094 0.00039 1.91481 A21 1.83227 -0.00033 -0.00049 -0.00010 -0.00059 1.83169 A22 1.95470 -0.00003 -0.00056 0.00028 -0.00028 1.95441 A23 1.95719 0.00003 0.00054 -0.00201 -0.00148 1.95571 A24 1.93379 0.00045 0.00016 0.00103 0.00119 1.93498 A25 1.92256 0.00011 -0.00032 0.00107 0.00075 1.92331 A26 1.86459 -0.00021 0.00064 -0.00020 0.00045 1.86503 A27 2.09760 -0.00029 -0.00170 0.00186 0.00016 2.09776 A28 2.12831 0.00047 0.00193 -0.00183 0.00010 2.12841 A29 2.05617 -0.00018 -0.00018 -0.00007 -0.00025 2.05592 A30 2.07268 0.00009 0.00037 -0.00044 -0.00007 2.07261 A31 2.13571 -0.00002 -0.00050 0.00071 0.00021 2.13592 A32 2.07369 -0.00007 0.00023 -0.00043 -0.00020 2.07349 A33 2.06238 -0.00005 -0.00014 0.00013 -0.00002 2.06236 A34 2.08730 0.00006 0.00042 -0.00064 -0.00021 2.08708 A35 2.13258 -0.00001 -0.00032 0.00060 0.00028 2.13285 A36 2.07616 -0.00010 0.00047 -0.00078 -0.00031 2.07585 A37 2.06319 0.00007 -0.00043 0.00076 0.00032 2.06351 A38 2.14285 0.00003 -0.00005 0.00004 -0.00001 2.14284 A39 2.06974 0.00029 -0.00051 0.00081 0.00029 2.07004 A40 2.04250 0.00047 0.00088 -0.00069 0.00019 2.04269 A41 2.08390 -0.00038 -0.00109 0.00077 -0.00032 2.08358 A42 2.15620 -0.00009 0.00015 -0.00001 0.00014 2.15634 A43 2.23769 -0.00016 0.00087 -0.00204 -0.00117 2.23652 A44 2.03532 0.00008 -0.00020 0.00072 0.00052 2.03585 A45 2.01017 0.00007 -0.00068 0.00132 0.00064 2.01082 A46 1.96149 0.00010 -0.00023 0.00056 0.00033 1.96182 A47 2.19363 -0.00014 0.00043 -0.00098 -0.00055 2.19308 A48 2.12701 0.00004 -0.00020 0.00040 0.00020 2.12722 A49 1.95340 0.00003 0.00002 0.00004 0.00006 1.95347 A50 2.09844 0.00000 -0.00045 0.00076 0.00031 2.09875 A51 2.23133 -0.00003 0.00042 -0.00079 -0.00037 2.23095 A52 1.99496 0.00007 -0.00037 0.00068 0.00032 1.99528 A53 2.10073 0.00001 0.00028 -0.00039 -0.00011 2.10062 A54 2.18746 -0.00008 0.00009 -0.00030 -0.00021 2.18725 A55 2.12203 -0.00006 -0.00025 0.00032 0.00006 2.12209 A56 2.08324 0.00005 0.00011 -0.00013 -0.00002 2.08323 A57 2.07791 0.00001 0.00014 -0.00019 -0.00005 2.07787 A58 2.10627 0.00006 -0.00003 0.00012 0.00009 2.10635 A59 2.10817 0.00001 0.00016 -0.00019 -0.00003 2.10814 A60 2.06874 -0.00008 -0.00014 0.00008 -0.00006 2.06868 A61 2.09078 -0.00009 -0.00025 0.00028 0.00003 2.09081 A62 2.09819 0.00002 -0.00006 0.00011 0.00005 2.09824 A63 2.09421 0.00006 0.00031 -0.00039 -0.00007 2.09414 A64 2.09415 0.00006 0.00037 -0.00049 -0.00013 2.09402 A65 2.09444 -0.00053 -0.00040 -0.00002 -0.00042 2.09402 A66 2.09459 0.00046 0.00003 0.00052 0.00055 2.09514 A67 2.09021 0.00002 -0.00022 0.00037 0.00016 2.09037 A68 2.09354 0.00002 0.00033 -0.00047 -0.00014 2.09340 A69 2.09943 -0.00005 -0.00011 0.00010 -0.00002 2.09942 A70 2.10704 -0.00007 -0.00001 -0.00009 -0.00010 2.10695 A71 2.08040 0.00003 0.00032 -0.00047 -0.00015 2.08025 A72 2.09574 0.00004 -0.00031 0.00056 0.00025 2.09599 A73 3.11358 0.00243 0.01946 0.01446 0.03392 3.14749 A74 3.14069 0.00004 0.00063 -0.00025 0.00038 3.14107 D1 -0.00612 -0.00003 -0.00254 0.00428 0.00174 -0.00439 D2 3.08652 -0.00002 -0.00238 0.00392 0.00154 3.08806 D3 0.00111 0.00002 0.00246 -0.00423 -0.00177 -0.00065 D4 3.13721 0.00000 0.00107 -0.00180 -0.00073 3.13647 D5 -2.92047 -0.00010 -0.00179 0.00373 0.00194 -2.91853 D6 -0.82084 0.00022 -0.00221 0.00506 0.00285 -0.81799 D7 1.27530 -0.00004 -0.00139 0.00358 0.00219 1.27750 D8 0.00318 -0.00008 -0.00166 0.00188 0.00022 0.00340 D9 3.13597 0.00001 0.00055 -0.00083 -0.00028 3.13570 D10 -0.00446 0.00004 0.00061 -0.00054 0.00007 -0.00438 D11 3.13707 0.00004 0.00115 -0.00149 -0.00034 3.13673 D12 -0.00226 -0.00005 -0.00144 0.00187 0.00043 -0.00182 D13 -3.12124 -0.00004 -0.00134 0.00186 0.00051 -3.12073 D14 -0.00060 0.00009 0.00194 -0.00235 -0.00041 -0.00101 D15 -3.13356 -0.00001 -0.00023 0.00031 0.00008 -3.13348 D16 0.00446 0.00001 0.00053 -0.00086 -0.00033 0.00413 D17 -3.13707 0.00001 0.00002 0.00004 0.00006 -3.13700 D18 3.12102 -0.00001 0.00044 -0.00087 -0.00043 3.12059 D19 -0.02051 -0.00000 -0.00007 0.00004 -0.00003 -0.02054 D20 1.78990 0.00006 0.00080 -0.00087 -0.00007 1.78983 D21 -0.32511 -0.00001 0.00009 -0.00028 -0.00019 -0.32530 D22 -2.39996 -0.00004 0.00098 -0.00185 -0.00087 -2.40084 D23 -1.32412 0.00007 0.00089 -0.00085 0.00004 -1.32409 D24 2.84405 -0.00000 0.00018 -0.00026 -0.00008 2.84396 D25 0.76920 -0.00002 0.00107 -0.00183 -0.00077 0.76843 D26 0.00966 0.00002 0.00191 -0.00312 -0.00121 0.00845 D27 -3.08512 0.00002 0.00173 -0.00272 -0.00100 -3.08612 D28 -0.00898 -0.00001 -0.00001 -0.00014 -0.00015 -0.00913 D29 3.14101 -0.00001 -0.00073 0.00123 0.00050 3.14151 D30 1.12851 -0.00003 0.00155 -0.00248 -0.00093 1.12758 D31 -0.98491 -0.00004 0.00243 -0.00331 -0.00088 -0.98579 D32 -3.04430 -0.00013 0.00173 -0.00436 -0.00263 -3.04693 D33 -3.06375 0.00006 0.00188 -0.00233 -0.00045 -3.06420 D34 1.10601 0.00005 0.00276 -0.00316 -0.00040 1.10561 D35 -0.95337 -0.00004 0.00206 -0.00422 -0.00216 -0.95553 D36 -0.97633 0.00009 0.00178 -0.00203 -0.00025 -0.97658 D37 -3.08975 0.00008 0.00266 -0.00285 -0.00019 -3.08995 D38 1.13405 -0.00001 0.00196 -0.00391 -0.00195 1.13210 D39 -0.02588 -0.00013 0.00011 -0.00757 -0.00747 -0.03335 D40 -3.11591 -0.00021 -0.00103 -0.00669 -0.00771 -3.12363 D41 2.01354 -0.00027 -0.00075 -0.00686 -0.00761 2.00593 D42 -1.07649 -0.00035 -0.00189 -0.00597 -0.00786 -1.08435 D43 -2.17526 -0.00001 -0.00065 -0.00510 -0.00575 -2.18102 D44 1.01789 -0.00009 -0.00179 -0.00421 -0.00600 1.01189 D45 0.12846 -0.00008 0.00076 -0.00233 -0.00157 0.12689 D46 -3.01408 -0.00010 0.00027 -0.00202 -0.00175 -3.01582 D47 -1.90531 0.00024 0.00124 -0.00166 -0.00042 -1.90573 D48 1.23534 0.00023 0.00075 -0.00135 -0.00059 1.23475 D49 2.27629 -0.00024 0.00084 -0.00338 -0.00254 2.27375 D50 -0.86625 -0.00025 0.00035 -0.00307 -0.00272 -0.86896 D51 -3.11134 -0.00002 -0.00068 0.00073 0.00004 -3.11130 D52 -0.02085 -0.00005 0.00175 -0.00315 -0.00140 -0.02225 D53 -0.01922 0.00008 0.00047 -0.00018 0.00029 -0.01893 D54 3.07127 0.00005 0.00290 -0.00405 -0.00115 3.07012 D55 0.04564 -0.00009 0.00288 -0.00392 -0.00105 0.04459 D56 -3.13314 -0.00001 0.00087 -0.00162 -0.00075 -3.13389 D57 -3.04556 -0.00017 0.00181 -0.00311 -0.00130 -3.04686 D58 0.05884 -0.00008 -0.00019 -0.00081 -0.00100 0.05784 D59 -3.14068 -0.00002 0.00047 -0.00094 -0.00047 -3.14115 D60 -0.04569 -0.00001 -0.00067 0.00135 0.00068 -0.04500 D61 0.05017 0.00000 -0.00185 0.00275 0.00091 0.05108 D62 -3.13802 0.00001 -0.00299 0.00505 0.00206 -3.13596 D63 -3.11535 -0.00003 -0.00058 0.00076 0.00018 -3.11516 D64 0.07261 0.00002 -0.00021 0.00029 0.00008 0.07269 D65 0.07349 -0.00004 0.00059 -0.00159 -0.00099 0.07250 D66 -3.02174 0.00001 0.00096 -0.00206 -0.00110 -3.02284 D67 -0.03421 0.00004 -0.00030 0.00060 0.00030 -0.03391 D68 3.05879 -0.00002 -0.00069 0.00111 0.00042 3.05921 D69 3.07191 0.00013 -0.00190 0.00292 0.00102 3.07293 D70 -0.03166 0.00003 0.00011 0.00060 0.00070 -0.03095 D71 0.06618 -0.00002 0.00083 -0.00185 -0.00103 0.06515 D72 -3.12871 -0.00001 0.00101 -0.00225 -0.00125 -3.12996 D73 -3.07448 -0.00001 0.00130 -0.00216 -0.00086 -3.07534 D74 0.01381 -0.00000 0.00149 -0.00256 -0.00107 0.01274 D75 0.00417 -0.00001 -0.00199 0.00351 0.00152 0.00569 D76 3.13688 -0.00001 -0.00123 0.00206 0.00083 3.13771 D77 -3.13141 0.00001 -0.00046 0.00084 0.00039 -3.13102 D78 0.00130 0.00000 0.00031 -0.00061 -0.00030 0.00100 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 0.06606 -0.00001 0.00006 -0.00036 -0.00030 0.06576 D82 -3.07575 -0.00000 -0.00005 -0.00006 -0.00012 -3.07586 D83 -3.13956 0.00000 -0.00005 0.00014 0.00010 -3.13947 D84 0.00685 0.00000 -0.00010 0.00017 0.00007 0.00691 D85 0.00224 -0.00000 0.00007 -0.00015 -0.00009 0.00215 D86 -3.13454 -0.00000 0.00001 -0.00013 -0.00012 -3.13465 D87 3.13968 -0.00000 0.00007 -0.00016 -0.00010 3.13959 D88 -0.00073 -0.00000 0.00016 -0.00031 -0.00015 -0.00088 D89 -0.00212 0.00000 -0.00004 0.00013 0.00009 -0.00203 D90 3.14066 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 0.002426 0.000002 NO RMS Force 0.000221 0.000001 NO Maximum Displacement 0.050520 0.000006 NO RMS Displacement 0.006733 0.000004 NO Predicted change in Energy=-4.758009D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177575 5.335023 7.728539 2 9 0 -0.358354 7.454168 1.373772 3 9 0 2.910027 10.170020 4.807142 4 8 0 2.671202 5.923187 5.014182 5 1 0 1.722517 5.727021 4.976142 6 7 0 5.259006 6.046865 1.669172 7 7 0 4.960143 8.127505 2.525274 8 7 0 4.757005 7.179712 3.484981 9 7 0 1.855324 7.721391 8.754477 10 7 0 -0.053370 9.154864 15.996924 11 6 0 5.256065 7.395761 1.461986 12 6 0 4.937488 5.951164 2.950888 13 6 0 4.376921 7.549328 4.834553 14 6 0 2.858583 7.325342 5.114067 15 6 0 1.977231 8.111422 4.078663 16 6 0 1.164756 7.415685 3.172685 17 6 0 0.424988 8.140093 2.245303 18 6 0 0.424116 9.537825 2.221180 19 6 0 1.254274 10.225648 3.097036 20 6 0 2.015521 9.505727 3.982359 21 6 0 2.503444 7.841130 6.461657 22 6 0 2.170776 7.118532 7.591826 23 6 0 1.758494 5.492762 9.361519 24 6 0 1.630622 6.843131 9.743917 25 6 0 1.271493 7.316944 11.094186 26 6 0 1.095280 6.424064 12.164857 27 6 0 0.754715 6.890466 13.428028 28 6 0 0.584765 8.268731 13.640899 29 6 0 0.760559 9.170768 12.577047 30 6 0 1.100709 8.694311 11.318636 31 6 0 0.232880 8.754198 14.942411 32 1 0 5.485275 7.849714 0.507371 33 1 0 4.824892 5.043267 3.524473 34 1 0 1.129219 6.334243 3.138031 35 1 0 -0.263893 10.041199 1.542471 36 1 0 2.502993 8.918198 6.585438 37 1 0 1.617995 4.613977 9.974967 38 1 0 1.226236 5.357157 12.024886 39 1 0 0.621402 6.195017 14.248798 40 1 0 0.629707 10.234299 12.742079 41 1 0 1.236846 9.384682 10.495019 42 1 0 4.626407 8.598943 4.968604 43 1 0 4.943168 6.942512 5.544553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.162735 0.000000 3 F 5.696336 5.463167 0.000000 4 O 2.820875 4.977418 4.258579 0.000000 5 H 2.817167 4.504456 4.602062 0.969500 0.000000 6 N 6.835047 5.798491 5.689022 4.230972 4.852330 7 N 6.527987 5.483224 3.685345 4.036451 4.717128 8 N 5.297559 5.540706 3.755180 2.875394 3.679944 9 N 2.617470 7.710160 4.763363 4.229538 4.274455 10 N 9.377339 14.724875 11.619960 11.768077 11.677394 11 C 7.279659 5.615415 4.938672 4.633367 5.255468 12 C 5.551820 5.726452 5.035378 3.064967 3.806302 13 C 4.256222 5.865909 3.003424 2.363489 3.222842 14 C 3.355683 4.935087 2.861651 1.418142 1.965781 15 C 4.590221 3.633644 2.374577 2.478944 2.560413 16 C 5.109869 2.357420 3.647436 2.808565 2.532812 17 C 6.403582 1.357823 4.105977 4.198433 3.868330 18 C 7.146269 2.381593 3.642338 5.090762 4.878307 19 C 6.798641 3.640235 2.380982 4.918771 4.897748 20 C 5.608467 4.080306 1.386252 3.785389 3.918172 21 C 2.826969 5.850316 2.885560 2.408698 2.699270 22 C 1.788754 6.721112 4.196729 2.885052 2.996505 23 C 1.693262 8.493071 6.629112 4.462918 4.391777 24 C 2.575907 8.624889 6.089073 4.929451 4.897533 25 C 4.009560 9.857062 7.095897 6.392823 6.337329 26 C 4.694496 10.937170 8.453488 7.339384 7.249616 27 C 6.076850 12.118654 9.472091 8.683395 8.586305 28 C 6.789675 12.330263 9.330434 9.180143 9.101252 29 C 6.342626 11.389120 8.123432 8.449513 8.399912 30 C 5.033215 10.127543 6.917435 7.063406 7.029843 31 C 8.216602 13.643591 10.578059 10.608004 10.521851 32 H 8.331256 5.920735 5.523021 5.651713 6.215632 33 H 4.976703 6.107699 5.620991 2.762584 3.492791 34 H 4.813549 2.565096 4.546470 2.463051 2.024690 35 H 8.147165 2.594246 4.555045 6.133969 5.860720 36 H 3.775145 6.123083 2.212481 3.386329 3.658221 37 H 2.424763 9.271094 7.697102 5.237619 5.122309 38 H 4.400470 10.970624 8.837116 7.180409 7.075867 39 H 6.758331 12.973499 10.496824 9.463282 9.349526 40 H 7.178746 11.744948 8.256343 9.081507 9.045417 41 H 4.993809 9.458789 5.980655 6.639194 6.638702 42 H 4.926174 6.251493 2.332448 3.314298 4.084185 43 H 3.873283 6.764860 3.885131 2.546006 3.488997 6 7 8 9 10 6 N 0.000000 7 N 2.269646 0.000000 8 N 2.198297 1.364043 0.000000 9 N 8.036830 6.971929 6.039930 0.000000 10 N 15.593764 14.410973 13.549526 7.625681 0.000000 11 C 1.364717 1.324236 2.094814 8.053043 15.573984 12 C 1.324888 2.217684 1.351725 6.805518 14.330786 13 C 3.613185 2.450961 1.449974 4.664103 12.116260 14 C 4.389059 3.429559 2.505821 3.796836 11.413290 15 C 4.564876 3.363189 2.991268 4.693636 12.134952 16 C 4.571336 3.915457 3.613512 5.632649 12.998833 17 C 5.299175 4.543806 4.607115 6.677613 13.797307 18 C 5.988963 4.759939 5.092329 6.930494 13.789335 19 C 5.961451 4.296811 4.658042 6.216044 13.010136 20 C 5.275866 3.562779 3.629527 5.097315 12.196441 21 C 5.812093 4.648924 3.791650 2.385670 9.959142 22 C 6.764870 5.870992 4.853710 1.347110 8.929678 23 C 8.469523 7.995416 6.809594 2.311853 7.792461 24 C 8.888235 8.052586 7.004416 1.341948 6.876048 25 C 10.312335 9.364262 8.370641 2.445133 5.400931 26 C 11.297713 10.524279 9.450899 3.727120 4.843697 27 C 12.620262 11.750997 10.722228 4.872767 3.518484 28 C 13.042526 11.946590 11.033414 5.078487 2.596787 29 C 12.205595 10.943631 10.129243 4.232169 3.515436 30 C 10.835708 9.619757 8.776598 2.844456 4.840494 31 C 14.448892 13.301318 12.418511 6.479934 1.163817 32 H 2.156674 2.103536 3.137745 9.011535 16.501705 33 H 2.153557 3.244875 2.137888 6.583586 14.009450 34 H 4.392639 4.274019 3.741126 5.830597 13.217622 35 H 6.817123 5.649662 6.096792 7.866741 14.483132 36 H 6.325333 4.811208 4.209007 2.560575 9.755361 37 H 9.181305 8.888912 7.652209 3.346931 7.725095 38 H 11.134619 10.576366 9.419024 4.084230 5.642434 39 H 13.408069 12.649119 11.572925 5.834377 3.503135 40 H 12.711188 11.294882 10.585790 4.870094 3.496540 41 H 10.257406 8.885960 8.148254 2.485667 5.655831 42 H 4.218950 2.510677 2.057282 4.773031 11.993048 43 H 3.990052 3.243539 2.081527 4.521619 11.794573 11 12 13 14 15 11 C 0.000000 12 C 2.098852 0.000000 13 C 3.488651 2.533093 0.000000 14 C 4.369276 3.299933 1.560016 0.000000 15 C 4.255575 3.834281 2.577951 1.570594 0.000000 16 C 4.434603 4.053089 3.619071 2.578018 1.401771 17 C 4.950446 5.064772 4.761407 3.849157 2.402392 18 C 5.339714 5.810950 5.138921 4.380697 2.810166 19 C 5.166815 5.644346 4.464592 3.879948 2.440535 20 C 4.615774 4.715586 3.182758 2.597229 1.398151 21 C 5.724682 4.671406 2.498506 1.485988 2.455325 22 C 6.868101 5.527726 3.557417 2.579756 3.655901 23 C 8.846301 7.170239 5.619524 4.754934 5.900322 24 C 9.057572 7.607641 5.669455 4.814138 5.815824 25 C 10.424121 9.034278 6.991472 6.187144 7.095550 26 C 11.524226 9.994170 8.109793 7.323604 8.307320 27 C 12.794672 11.320262 9.348919 8.587044 9.507677 28 C 13.073219 11.772581 9.615078 8.875083 9.664371 29 C 12.120430 10.976135 8.697894 7.968901 8.650147 30 C 10.775285 9.605464 7.354447 6.592486 7.316097 31 C 14.449900 13.182828 10.990613 10.272891 11.021658 32 H 1.081620 3.142505 4.476962 5.328802 5.012882 33 H 3.158162 1.079794 2.863097 3.406030 4.222543 34 H 4.578952 3.832060 3.860335 2.806723 2.182264 35 H 6.121663 6.765086 6.211633 5.466446 3.896016 36 H 6.012236 5.285831 2.907062 2.197400 2.685374 37 H 9.666681 7.883196 6.530835 5.702535 6.864953 38 H 11.487832 9.821592 8.150663 7.368699 8.443485 39 H 13.653734 12.096728 10.225756 9.472377 10.437554 40 H 12.518027 11.522571 9.153122 8.462653 9.020932 41 H 10.084921 9.077319 6.728259 5.985446 6.583236 42 H 3.760384 3.343454 1.087154 2.183671 2.836865 43 H 4.119550 2.776671 1.092227 2.162723 3.508841 16 17 18 19 20 16 C 0.000000 17 C 1.389986 0.000000 18 C 2.440777 1.397941 0.000000 19 C 2.812407 2.400564 1.389023 0.000000 20 C 2.397426 2.722520 2.373889 1.371707 0.000000 21 C 3.576370 4.710308 5.018368 4.308947 3.025867 22 C 4.541936 5.716352 6.143911 5.540513 4.330249 23 C 6.507828 7.708900 8.314297 7.867541 6.716049 24 C 6.612559 7.704861 8.081373 7.467536 6.358704 25 C 7.922835 8.927311 9.185891 8.509716 7.478130 26 C 9.046949 10.089183 10.441392 9.833753 8.791858 27 C 10.276966 11.257159 11.520036 10.867493 9.881796 28 C 10.518915 11.397442 11.491144 10.744804 9.841982 29 C 9.575266 10.388448 10.367831 9.551290 8.692284 30 C 8.245938 9.115324 9.161495 8.364406 7.437489 31 C 11.882190 12.713402 12.746778 11.980038 11.129481 32 H 5.095014 5.358286 5.603766 5.500254 5.182386 33 H 4.375924 5.530439 6.423897 6.307859 5.292993 34 H 1.082580 2.134010 3.405984 3.893630 3.399519 35 H 3.404697 2.140732 1.089673 2.180716 3.381643 36 H 3.961730 4.874457 4.873645 3.929081 2.712718 37 H 7.370619 8.579305 9.262334 8.884204 7.745876 38 H 9.088606 10.199361 10.688032 10.169046 9.083823 39 H 11.156412 12.161653 12.485066 11.874692 10.876771 40 H 9.990203 10.705603 10.545931 9.665248 8.898539 41 H 7.582791 8.382478 8.315070 7.445649 6.560162 42 H 4.075347 5.027806 5.107748 4.185716 2.934564 43 H 4.486206 5.721293 6.180800 5.511557 4.193047 21 22 23 24 25 21 C 0.000000 22 C 1.382063 0.000000 23 C 3.805126 2.438220 0.000000 24 C 3.539922 2.235868 1.409282 0.000000 25 C 4.822116 3.621408 2.562605 1.475364 0.000000 26 C 6.042971 4.748851 3.027521 2.514590 1.405213 27 C 7.245146 6.009866 4.415614 3.787100 2.428119 28 C 7.443500 6.358433 5.234189 4.279325 2.804147 29 C 6.496429 5.572505 4.986304 3.768492 2.428291 30 C 5.126971 4.185360 3.809581 2.487452 1.405946 31 C 8.826797 7.775728 6.641597 5.712285 4.237128 32 H 6.659198 7.855574 9.891414 10.059093 11.407035 33 H 4.673778 5.281516 6.608778 7.219719 8.665840 34 H 3.899447 4.640715 6.311567 6.644403 8.017876 35 H 6.057792 7.145928 9.269080 9.004473 10.050583 36 H 1.084157 2.088535 4.471522 3.878520 4.940588 37 H 4.851998 3.501103 1.080889 2.241132 2.945972 38 H 6.225022 4.862779 2.719413 2.752175 2.170027 39 H 8.178713 6.897008 5.066719 4.661816 3.410706 40 H 6.977238 6.213534 5.931654 4.635820 3.411510 41 H 4.500537 3.799499 4.087051 2.679309 2.153077 42 H 2.703786 3.886262 6.096801 5.904338 7.100825 43 H 2.756963 3.450865 5.178142 5.349532 6.664820 26 27 28 29 30 26 C 0.000000 27 C 1.388926 0.000000 28 C 2.417048 1.404924 0.000000 29 C 2.797556 2.433922 1.405829 0.000000 30 C 2.422837 2.796981 2.416655 1.387917 0.000000 31 C 3.726669 2.457471 1.432981 2.459048 3.726722 32 H 12.538003 13.792815 14.024270 13.028631 11.697061 33 H 9.511721 10.865490 11.433475 10.747286 9.378093 34 H 9.027336 10.311822 10.693405 9.862901 8.514284 35 H 11.303366 12.338198 12.256990 11.116160 9.962412 36 H 6.271545 7.347735 7.340363 6.244938 4.941628 37 H 2.888818 4.225079 5.278622 5.316989 4.326911 38 H 1.083989 2.131238 3.391201 3.881413 3.413376 39 H 2.149380 1.084013 2.161289 3.416022 3.880986 40 H 3.881731 3.415754 2.161795 1.084185 2.149325 41 H 3.402008 3.880220 3.401047 2.146497 1.083278 42 H 8.305721 9.458897 9.573537 8.553372 7.263783 43 H 7.674859 8.927207 9.290068 8.480290 7.153554 31 32 33 34 35 31 C 0.000000 32 H 15.387532 0.000000 33 H 12.854060 4.173147 0.000000 34 H 12.083169 5.309637 3.933694 0.000000 35 H 13.470766 6.239148 7.402930 4.269437 0.000000 36 H 8.661368 6.854092 5.456721 4.522022 5.860743 37 H 6.613281 10.726659 7.216463 7.066959 10.203099 38 H 4.586785 12.530180 9.236117 8.940933 11.577640 39 H 2.679824 14.670450 11.576139 11.123237 13.305172 40 H 2.681349 13.377252 11.380274 10.377749 11.236860 41 H 4.602689 10.961679 8.961610 7.965051 9.101173 42 H 10.899725 4.604520 3.842881 4.550844 6.142762 43 H 10.667181 5.146853 2.775219 4.550554 7.261680 36 37 38 39 40 36 H 0.000000 37 H 5.549634 0.000000 38 H 6.625610 2.215392 0.000000 39 H 8.347645 4.664603 2.452268 0.000000 40 H 6.568527 6.342054 4.965554 4.311157 0.000000 41 H 4.135887 4.814080 4.308313 4.964231 2.477851 42 H 2.687929 7.070655 8.477113 10.389462 8.892407 43 H 3.307753 6.008945 7.636992 9.746809 9.013667 41 42 43 41 H 0.000000 42 H 6.530526 0.000000 43 H 6.648920 1.782082 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): 0.3097655 0.0578281 0.0546286 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 2787.8635377510 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-59935.chk" B after Tr= 0.003554 -0.002635 0.002726 Rot= 1.000000 0.000095 -0.000007 -0.000151 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 4.00D-15 for 543. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1786 1278. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 543. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 943 576. Error on total polarization charges = 0.01041 SCF Done: E(RB3LYP) = -1754.75209093 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 -0.000167467 -0.000107694 0.000055598 2 9 0.000052694 -0.000015424 0.000098465 3 9 -0.000126418 0.000145858 -0.000195059 4 8 -0.000240433 -0.000318138 0.000011294 5 1 0.000192401 -0.000013531 -0.000113852 6 7 -0.000116554 -0.000473587 -0.000018320 7 7 -0.000257165 0.000494096 0.000059138 8 7 0.000167445 0.000023273 -0.000339496 9 7 -0.000042092 0.000011639 -0.000309296 10 7 -0.000015732 -0.000160998 0.000184148 11 6 0.000079080 -0.000176640 0.000780572 12 6 0.000052912 0.000007395 -0.000430014 13 6 0.000136297 0.000004827 -0.000005979 14 6 0.000112766 0.000460913 -0.000127302 15 6 -0.000148082 -0.000488769 -0.000195651 16 6 0.000104446 0.000168359 0.000031440 17 6 -0.000049876 -0.000328594 -0.000148033 18 6 0.000112185 0.000469472 0.000056476 19 6 0.000105886 -0.000340405 0.000109857 20 6 -0.000177521 0.000587666 0.000050411 21 6 0.000018229 -0.000003189 0.000121392 22 6 0.000127171 0.000185961 0.000123479 23 6 0.000138715 0.000122859 0.000147527 24 6 -0.000071480 -0.000293282 0.000004867 25 6 -0.000011914 -0.000012225 0.000070401 26 6 0.000003193 -0.000128840 0.000052280 27 6 0.000005265 -0.000122649 0.000025901 28 6 -0.000004129 -0.000221310 0.000130239 29 6 0.000006669 0.000164960 -0.000060357 30 6 -0.000025372 0.000126485 0.000098876 31 6 0.000040028 0.000341229 -0.000388565 32 1 -0.000040888 -0.000030853 0.000102339 33 1 0.000032169 0.000054177 -0.000038909 34 1 -0.000016263 0.000000536 0.000051492 35 1 0.000003004 -0.000025456 0.000050350 36 1 0.000013975 -0.000070482 0.000009414 37 1 0.000009006 0.000030280 -0.000032819 38 1 -0.000017287 0.000079130 0.000033004 39 1 0.000012702 0.000001151 -0.000054805 40 1 0.000013231 -0.000027297 -0.000031797 41 1 -0.000017451 -0.000005676 0.000062925 42 1 0.000017468 -0.000154053 0.000057374 43 1 -0.000010815 0.000038828 -0.000089006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000780572 RMS 0.000181752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000572947 RMS 0.000133477 Search for a local minimum. Step number 7 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -4.00D-05 DEPred=-4.76D-05 R= 8.41D-01 TightC=F SS= 1.41D+00 RLast= 3.96D-02 DXNew= 2.2645D-01 1.1872D-01 Trust test= 8.41D-01 RLast= 3.96D-02 DXMaxT set to 1.35D-01 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00233 0.00801 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 --- 0.07763 0.08209 0.09414 0.12108 0.12939 Eigenvalues --- 0.15724 0.15990 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16013 0.16057 Eigenvalues --- 0.16166 0.17242 0.19204 0.21928 0.22059 Eigenvalues --- 0.22508 0.22971 0.23346 0.23515 0.23612 Eigenvalues --- 0.23703 0.24013 0.24383 0.24893 0.24979 Eigenvalues --- 0.24995 0.24999 0.25071 0.25285 0.25757 Eigenvalues --- 0.25911 0.26457 0.27298 0.30929 0.31723 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 0.36728 Eigenvalues --- 0.38659 0.40568 0.41130 0.41381 0.41889 Eigenvalues --- 0.42437 0.42883 0.43720 0.44782 0.44826 Eigenvalues --- 0.45747 0.45798 0.46138 0.46154 0.47474 Eigenvalues --- 0.48063 0.48903 0.50154 0.50454 0.52038 Eigenvalues --- 0.52400 0.52980 0.53433 0.54675 0.54930 Eigenvalues --- 0.58526 0.63153 1.25604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-1.74467369D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.97426 -0.00680 0.06789 -0.03534 Iteration 1 RMS(Cart)= 0.00479984 RMS(Int)= 0.00000794 Iteration 2 RMS(Cart)= 0.00001213 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38026 0.00012 0.00003 0.00057 0.00060 3.38085 R2 3.19980 0.00002 0.00005 0.00046 0.00051 3.20031 R3 2.56591 -0.00008 -0.00001 -0.00039 -0.00040 2.56551 R4 2.61964 -0.00013 -0.00003 -0.00056 -0.00059 2.61905 R5 1.83209 -0.00018 0.00003 -0.00017 -0.00014 1.83195 R6 2.67990 0.00034 -0.00000 0.00085 0.00084 2.68074 R7 2.57894 0.00014 -0.00001 0.00017 0.00017 2.57911 R8 2.50368 -0.00049 -0.00002 -0.00050 -0.00052 2.50316 R9 2.57767 -0.00031 -0.00001 -0.00020 -0.00021 2.57746 R10 2.50244 -0.00009 0.00000 -0.00012 -0.00012 2.50232 R11 2.55439 0.00018 0.00002 0.00027 0.00028 2.55467 R12 2.74005 -0.00011 0.00000 -0.00031 -0.00031 2.73974 R13 2.54567 -0.00012 0.00002 -0.00037 -0.00035 2.54532 R14 2.53591 0.00021 0.00002 0.00035 0.00038 2.53629 R15 2.19930 0.00012 -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 0.00001 -0.00010 -0.00009 2.04042 R18 2.94800 0.00002 -0.00002 -0.00009 -0.00011 2.94789 R19 2.05442 -0.00014 0.00004 -0.00025 -0.00021 2.05422 R20 2.06401 -0.00009 0.00003 -0.00015 -0.00013 2.06388 R21 2.96799 0.00022 -0.00012 0.00078 0.00066 2.96865 R22 2.80811 0.00019 0.00002 0.00033 0.00035 2.80846 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 2.62669 -0.00005 0.00001 -0.00005 -0.00003 2.62666 R26 2.04578 -0.00000 -0.00001 0.00004 0.00003 2.04581 R27 2.64173 0.00026 -0.00003 0.00062 0.00059 2.64231 R28 2.62487 -0.00018 0.00001 -0.00072 -0.00071 2.62416 R29 2.05918 -0.00005 0.00000 -0.00013 -0.00013 2.05906 R30 2.59215 -0.00031 0.00003 -0.00069 -0.00066 2.59149 R31 2.61172 0.00010 0.00007 0.00010 0.00017 2.61189 R32 2.04876 -0.00007 0.00003 -0.00018 -0.00016 2.04860 R33 2.66316 -0.00017 -0.00002 -0.00052 -0.00054 2.66261 R34 2.04258 -0.00004 0.00001 -0.00010 -0.00009 2.04250 R35 2.78803 0.00013 -0.00001 0.00026 0.00025 2.78829 R36 2.65547 0.00007 -0.00001 0.00010 0.00010 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 2.04844 -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 2.04843 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 2.62278 -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 0.00006 -0.00019 -0.00013 1.55055 A2 1.90934 0.00011 -0.00007 0.00034 0.00027 1.90961 A3 1.79030 -0.00041 -0.00003 -0.00072 -0.00075 1.78955 A4 1.78673 -0.00054 -0.00003 -0.00095 -0.00099 1.78574 A5 1.91096 0.00028 0.00001 0.00044 0.00045 1.91141 A6 2.11387 -0.00023 -0.00003 -0.00053 -0.00056 2.11331 A7 2.25808 -0.00005 0.00002 0.00007 0.00009 2.25817 A8 1.96349 0.00008 0.00010 -0.00004 0.00005 1.96354 A9 2.00949 0.00057 0.00004 0.00107 0.00111 2.01059 A10 2.15120 -0.00027 -0.00002 -0.00046 -0.00049 2.15072 A11 2.12246 -0.00031 -0.00002 -0.00058 -0.00060 2.12186 A12 1.92730 0.00010 0.00001 0.00017 0.00017 1.92747 A13 2.21421 -0.00006 -0.00003 -0.00005 -0.00007 2.21414 A14 2.14168 -0.00004 0.00002 -0.00012 -0.00010 2.14158 A15 1.96632 -0.00013 0.00005 -0.00041 -0.00036 1.96597 A16 1.87624 0.00007 -0.00011 0.00062 0.00051 1.87675 A17 1.90447 -0.00000 0.00010 -0.00029 -0.00018 1.90428 A18 1.91759 0.00006 -0.00010 0.00040 0.00030 1.91789 A19 1.88425 0.00005 0.00004 -0.00011 -0.00007 1.88418 A20 1.91481 -0.00004 0.00001 -0.00022 -0.00020 1.91460 A21 1.83169 -0.00014 0.00014 -0.00116 -0.00102 1.83067 A22 1.95441 -0.00011 0.00003 -0.00097 -0.00094 1.95348 A23 1.95571 0.00011 0.00033 -0.00038 -0.00005 1.95566 A24 1.93498 0.00021 -0.00023 0.00108 0.00085 1.93583 A25 1.92331 -0.00004 -0.00011 0.00061 0.00050 1.92381 A26 1.86503 -0.00001 -0.00017 0.00084 0.00068 1.86571 A27 2.09776 -0.00032 0.00018 -0.00106 -0.00087 2.09689 A28 2.12841 0.00043 -0.00026 0.00121 0.00095 2.12936 A29 2.05592 -0.00011 0.00007 -0.00012 -0.00005 2.05587 A30 2.07261 0.00013 -0.00002 0.00056 0.00054 2.07315 A31 2.13592 -0.00009 0.00002 -0.00045 -0.00043 2.13549 A32 2.07349 -0.00003 -0.00001 -0.00009 -0.00010 2.07339 A33 2.06236 -0.00006 0.00003 -0.00011 -0.00009 2.06228 A34 2.08708 0.00013 -0.00002 0.00037 0.00035 2.08743 A35 2.13285 -0.00007 -0.00002 -0.00026 -0.00028 2.13258 A36 2.07585 -0.00005 -0.00002 -0.00072 -0.00074 2.07511 A37 2.06351 0.00001 0.00000 0.00040 0.00040 2.06392 A38 2.14284 0.00003 0.00002 0.00029 0.00031 2.14314 A39 2.07004 0.00019 0.00005 0.00157 0.00163 2.07166 A40 2.04269 0.00036 -0.00013 0.00148 0.00135 2.04404 A41 2.08358 -0.00027 0.00021 -0.00053 -0.00033 2.08325 A42 2.15634 -0.00009 -0.00007 -0.00101 -0.00108 2.15526 A43 2.23652 0.00030 0.00026 0.00041 0.00067 2.23719 A44 2.03585 -0.00014 -0.00016 0.00002 -0.00014 2.03570 A45 2.01082 -0.00016 -0.00010 -0.00043 -0.00053 2.01029 A46 1.96182 -0.00010 -0.00011 0.00004 -0.00007 1.96175 A47 2.19308 0.00021 0.00016 0.00022 0.00038 2.19346 A48 2.12722 -0.00011 -0.00004 -0.00025 -0.00029 2.12693 A49 1.95347 0.00000 -0.00004 0.00004 -0.00000 1.95347 A50 2.09875 -0.00001 0.00003 -0.00006 -0.00003 2.09872 A51 2.23095 0.00001 0.00000 0.00002 0.00002 2.23098 A52 1.99528 -0.00002 -0.00002 0.00016 0.00014 1.99542 A53 2.10062 0.00005 -0.00001 -0.00007 -0.00008 2.10054 A54 2.18725 -0.00003 0.00003 -0.00008 -0.00005 2.18720 A55 2.12209 -0.00004 0.00004 -0.00018 -0.00013 2.12196 A56 2.08323 0.00003 -0.00002 0.00014 0.00012 2.08335 A57 2.07787 0.00002 -0.00002 0.00004 0.00001 2.07788 A58 2.10635 -0.00002 0.00002 -0.00003 -0.00001 2.10635 A59 2.10814 0.00004 -0.00002 0.00010 0.00008 2.10822 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 2.09824 -0.00002 0.00002 -0.00010 -0.00008 2.09816 A63 2.09414 0.00005 -0.00004 0.00020 0.00017 2.09430 A64 2.09402 0.00009 -0.00004 0.00021 0.00017 2.09419 A65 2.09402 0.00005 0.00000 -0.00003 -0.00003 2.09399 A66 2.09514 -0.00013 0.00004 -0.00018 -0.00014 2.09500 A67 2.09037 -0.00006 0.00003 -0.00016 -0.00013 2.09024 A68 2.09340 0.00006 -0.00004 0.00021 0.00017 2.09357 A69 2.09942 0.00000 0.00001 -0.00005 -0.00004 2.09938 A70 2.10695 0.00002 -0.00000 0.00005 0.00005 2.10699 A71 2.08025 0.00003 -0.00003 0.00009 0.00006 2.08031 A72 2.09599 -0.00005 0.00003 -0.00014 -0.00011 2.09588 A73 3.14749 -0.00047 0.00122 -0.00732 -0.00610 3.14139 A74 3.14107 0.00002 0.00008 0.00079 0.00087 3.14194 D1 -0.00439 -0.00010 -0.00092 -0.00298 -0.00390 -0.00829 D2 3.08806 -0.00007 -0.00066 -0.00278 -0.00344 3.08462 D3 -0.00065 0.00009 0.00096 0.00289 0.00385 0.00320 D4 3.13647 0.00003 0.00027 0.00079 0.00106 3.13753 D5 -2.91853 0.00000 0.00033 0.00286 0.00319 -2.91534 D6 -0.81799 0.00011 0.00016 0.00291 0.00307 -0.81492 D7 1.27750 0.00009 0.00019 0.00305 0.00324 1.28074 D8 0.00340 -0.00010 -0.00038 -0.00224 -0.00262 0.00078 D9 3.13570 0.00002 0.00008 0.00044 0.00052 3.13622 D10 -0.00438 0.00004 0.00011 0.00084 0.00095 -0.00344 D11 3.13673 0.00005 0.00009 0.00109 0.00118 3.13791 D12 -0.00182 -0.00008 -0.00038 -0.00192 -0.00230 -0.00413 D13 -3.12073 -0.00006 -0.00025 -0.00119 -0.00145 -3.12217 D14 -0.00101 0.00011 0.00048 0.00261 0.00309 0.00208 D15 -3.13348 -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 -3.13636 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 1.78983 0.00001 -0.00025 0.00020 -0.00005 1.78978 D21 -0.32530 -0.00003 -0.00009 -0.00046 -0.00055 -0.32585 D22 -2.40084 -0.00001 -0.00009 -0.00040 -0.00049 -2.40133 D23 -1.32409 0.00003 -0.00010 0.00108 0.00099 -1.32310 D24 2.84396 -0.00000 0.00007 0.00042 0.00049 2.84446 D25 0.76843 0.00001 0.00006 0.00049 0.00055 0.76898 D26 0.00845 0.00007 0.00062 0.00222 0.00284 0.01129 D27 -3.08612 0.00004 0.00037 0.00201 0.00238 -3.08374 D28 -0.00913 -0.00001 0.00012 0.00001 0.00012 -0.00901 D29 3.14151 -0.00003 -0.00020 -0.00077 -0.00097 3.14054 D30 1.12758 -0.00006 0.00041 0.00167 0.00207 1.12966 D31 -0.98579 0.00005 0.00041 0.00294 0.00335 -0.98244 D32 -3.04693 -0.00004 0.00082 0.00085 0.00168 -3.04525 D33 -3.06420 -0.00002 0.00023 0.00245 0.00269 -3.06151 D34 1.10561 0.00008 0.00024 0.00373 0.00397 1.10958 D35 -0.95553 -0.00000 0.00065 0.00164 0.00229 -0.95324 D36 -0.97658 -0.00001 0.00022 0.00235 0.00257 -0.97400 D37 -3.08995 0.00009 0.00022 0.00363 0.00385 -3.08610 D38 1.13210 0.00001 0.00063 0.00154 0.00217 1.13427 D39 -0.03335 0.00003 0.00088 -0.00577 -0.00490 -0.03825 D40 -3.12363 0.00000 0.00104 -0.00666 -0.00562 -3.12924 D41 2.00593 -0.00009 0.00093 -0.00714 -0.00621 1.99972 D42 -1.08435 -0.00011 0.00109 -0.00802 -0.00693 -1.09128 D43 -2.18102 -0.00003 0.00056 -0.00527 -0.00470 -2.18572 D44 1.01189 -0.00005 0.00073 -0.00615 -0.00542 1.00647 D45 0.12689 0.00001 0.00046 0.00093 0.00139 0.12828 D46 -3.01582 -0.00001 0.00056 0.00002 0.00058 -3.01524 D47 -1.90573 0.00015 0.00015 0.00221 0.00237 -1.90336 D48 1.23475 0.00013 0.00025 0.00131 0.00156 1.23630 D49 2.27375 -0.00007 0.00059 0.00006 0.00064 2.27439 D50 -0.86896 -0.00009 0.00068 -0.00085 -0.00016 -0.86913 D51 -3.11130 -0.00001 0.00011 -0.00045 -0.00034 -3.11164 D52 -0.02225 0.00001 0.00002 -0.00016 -0.00013 -0.02239 D53 -0.01893 0.00003 -0.00005 0.00043 0.00038 -0.01854 D54 3.07012 0.00005 -0.00014 0.00073 0.00059 3.07071 D55 0.04459 0.00004 -0.00016 0.00199 0.00184 0.04643 D56 -3.13389 -0.00001 -0.00001 0.00008 0.00008 -3.13381 D57 -3.04686 0.00002 0.00000 0.00115 0.00116 -3.04571 D58 0.05784 -0.00003 0.00015 -0.00076 -0.00060 0.05724 D59 -3.14115 0.00002 0.00013 0.00007 0.00020 -3.14095 D60 -0.04500 -0.00001 -0.00007 -0.00009 -0.00016 -0.04516 D61 0.05108 -0.00000 0.00022 -0.00021 0.00002 0.05110 D62 -3.13596 -0.00003 0.00002 -0.00036 -0.00034 -3.13630 D63 -3.11516 -0.00004 -0.00012 -0.00021 -0.00033 -3.11549 D64 0.07269 -0.00000 -0.00003 0.00048 0.00044 0.07313 D65 0.07250 -0.00000 0.00008 -0.00004 0.00004 0.07254 D66 -3.02284 0.00003 0.00017 0.00065 0.00082 -3.02202 D67 -0.03391 0.00000 0.00001 -0.00023 -0.00022 -0.03413 D68 3.05921 -0.00003 -0.00007 -0.00095 -0.00103 3.05818 D69 3.07293 -0.00002 0.00001 -0.00126 -0.00125 3.07168 D70 -0.03095 0.00001 -0.00013 0.00065 0.00051 -0.03044 D71 0.06515 0.00000 0.00001 -0.00023 -0.00022 0.06493 D72 -3.12996 0.00003 0.00029 0.00000 0.00030 -3.12966 D73 -3.07534 0.00002 -0.00008 0.00066 0.00058 -3.07476 D74 0.01274 0.00004 0.00020 0.00090 0.00110 0.01384 D75 0.00569 -0.00007 -0.00084 -0.00235 -0.00319 0.00249 D76 3.13771 -0.00005 -0.00051 -0.00153 -0.00204 3.13567 D77 -3.13102 -0.00000 -0.00009 -0.00005 -0.00014 -3.13116 D78 0.00100 0.00002 0.00024 0.00077 0.00102 0.00201 D79 -3.08594 0.00001 0.00024 0.00023 0.00047 -3.08548 D80 0.05562 0.00001 0.00021 0.00028 0.00049 0.05611 D81 0.06576 -0.00001 -0.00011 -0.00065 -0.00075 0.06501 D82 -3.07586 -0.00001 -0.00014 -0.00059 -0.00073 -3.07659 D83 -3.13947 0.00000 -0.00000 0.00009 0.00009 -3.13938 D84 0.00691 -0.00000 0.00001 0.00000 0.00001 0.00692 D85 0.00215 0.00000 0.00003 0.00004 0.00007 0.00222 D86 -3.13465 -0.00000 0.00004 -0.00005 -0.00001 -3.13466 D87 3.13959 -0.00000 0.00001 -0.00004 -0.00004 3.13955 D88 -0.00088 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 -0.00007 -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 3.14109 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 0.000573 0.000002 NO RMS Force 0.000133 0.000001 NO Maximum Displacement 0.021423 0.000006 NO RMS Displacement 0.004801 0.000004 NO Predicted change in Energy=-8.716864D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.173881 5.333719 7.729532 2 9 0 -0.347017 7.452871 1.364000 3 9 0 2.901044 10.173901 4.812662 4 8 0 2.667989 5.922729 5.012801 5 1 0 1.719275 5.727904 4.970740 6 7 0 5.254166 6.048699 1.667058 7 7 0 4.961571 8.128596 2.529274 8 7 0 4.755692 7.178388 3.485844 9 7 0 1.852228 7.720754 8.754290 10 7 0 -0.049755 9.151168 16.000308 11 6 0 5.257400 7.398451 1.464942 12 6 0 4.931807 5.950633 2.948102 13 6 0 4.376384 7.545477 4.836146 14 6 0 2.857323 7.324966 5.114164 15 6 0 1.977483 8.112124 4.077762 16 6 0 1.170331 7.416091 3.167476 17 6 0 0.431037 8.139763 2.239168 18 6 0 0.425350 9.537847 2.218328 19 6 0 1.250300 10.225412 3.098699 20 6 0 2.011196 9.507287 3.985241 21 6 0 2.501613 7.840022 6.462087 22 6 0 2.168212 7.117502 7.592202 23 6 0 1.759947 5.492631 9.363993 24 6 0 1.629632 6.842905 9.744840 25 6 0 1.271435 7.317545 11.095212 26 6 0 1.098026 6.425285 12.166923 27 6 0 0.758248 6.892209 13.430013 28 6 0 0.586308 8.270489 13.641772 29 6 0 0.759360 9.171993 12.576965 30 6 0 1.098682 8.694957 11.318680 31 6 0 0.235156 8.756554 14.943125 32 1 0 5.488576 7.854426 0.511861 33 1 0 4.815739 5.041565 3.519042 34 1 0 1.138566 6.334591 3.130508 35 1 0 -0.262491 10.040782 1.539230 36 1 0 2.502053 8.916923 6.586593 37 1 0 1.621530 4.614295 9.978475 38 1 0 1.230507 5.358514 12.027803 39 1 0 0.627069 6.197217 14.251475 40 1 0 0.626991 10.235459 12.741125 41 1 0 1.232611 9.384834 10.494357 42 1 0 4.629120 8.593745 4.973714 43 1 0 4.940424 6.934776 5.544465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.166989 0.000000 3 F 5.697741 5.463257 0.000000 4 O 2.823420 4.974469 4.262257 0.000000 5 H 2.823647 4.500405 4.603092 0.969425 0.000000 6 N 6.837612 5.782455 5.696429 4.230624 4.848988 7 N 6.528801 5.476822 3.693631 4.036617 4.715567 8 N 5.298815 5.533101 3.764740 2.875202 3.678132 9 N 2.617542 7.715233 4.759661 4.230496 4.278361 10 N 9.376738 14.737506 11.615361 11.770058 11.683303 11 C 7.281229 5.605590 4.945985 4.633585 5.253540 12 C 5.554171 5.712450 5.043469 3.064088 3.802767 13 C 4.256122 5.863011 3.014265 2.362866 3.222099 14 C 3.357426 4.934357 2.865178 1.418588 1.966299 15 C 4.592769 3.633514 2.375703 2.478820 2.559021 16 C 5.114268 2.357164 3.647948 2.806837 2.530430 17 C 6.407456 1.357611 4.106279 4.196693 3.864985 18 C 7.148806 2.381922 3.642004 5.089950 4.875006 19 C 6.798991 3.639723 2.380185 4.917999 4.894084 20 C 5.609354 4.080772 1.385940 3.786332 3.916652 21 C 2.827610 5.852783 2.885679 2.409175 2.701335 22 C 1.789071 6.725277 4.195767 2.886273 3.000765 23 C 1.693534 8.501866 6.628047 4.465691 4.399736 24 C 2.575911 8.632363 6.085919 4.931238 4.903396 25 C 4.009710 9.865809 7.091180 6.394654 6.343238 26 C 4.694616 10.947476 8.449151 7.341581 7.256538 27 C 6.076873 12.129494 9.466774 8.685416 8.592931 28 C 6.789667 12.340311 9.323849 9.181749 9.106873 29 C 6.342777 11.397808 8.116343 8.450867 8.404632 30 C 5.033483 10.135506 6.911154 7.064849 7.034549 31 C 8.216470 13.653980 10.570814 10.609457 10.527288 32 H 8.332823 5.911136 5.529211 5.652046 6.213802 33 H 4.979257 6.092015 5.628534 2.760543 3.488063 34 H 4.819196 2.564772 4.547117 2.460039 2.022807 35 H 8.149367 2.595213 4.554232 6.132842 5.856925 36 H 3.775361 6.126674 2.210434 3.386673 3.659722 37 H 2.424955 9.281264 7.696233 5.240705 5.130992 38 H 4.400648 10.981421 8.833850 7.182962 7.083606 39 H 6.758254 12.985089 10.491719 9.465400 9.356560 40 H 7.178857 11.752892 8.248371 9.082527 9.049310 41 H 4.994174 9.465259 5.973939 6.640326 6.642312 42 H 4.924479 6.252485 2.347143 3.313894 4.084147 43 H 3.871907 6.760307 3.896991 2.543791 3.487335 6 7 8 9 10 6 N 0.000000 7 N 2.270463 0.000000 8 N 2.198331 1.363931 0.000000 9 N 8.037276 6.970307 6.039933 0.000000 10 N 15.594837 14.409296 13.549760 7.626821 0.000000 11 C 1.364805 1.324171 2.093845 8.051936 15.572886 12 C 1.324616 2.218068 1.351875 6.806537 14.332462 13 C 3.613028 2.450333 1.449809 4.664111 12.116413 14 C 4.388195 3.428606 2.505338 3.797023 11.414651 15 C 4.561345 3.361974 2.990097 4.694546 12.138221 16 C 4.560561 3.910047 3.607309 5.636514 13.006948 17 C 5.287952 4.539827 4.602292 6.681479 13.806632 18 C 5.982935 4.760250 5.091710 6.932287 13.795587 19 C 5.960325 4.300514 4.660688 6.214607 13.011367 20 C 5.277562 3.567260 3.633927 5.095174 12.195744 21 C 5.811858 4.647762 3.791656 2.385397 9.960233 22 C 6.765559 5.870128 4.853961 1.346925 8.930365 23 C 8.471221 7.994504 6.809471 2.311880 7.791059 24 C 8.889239 8.051038 7.004273 1.342147 6.875994 25 C 10.313206 9.362169 8.370299 2.445366 5.400711 26 C 11.298783 10.522003 9.450229 3.727349 4.841764 27 C 12.621089 11.748306 10.721378 4.872952 3.515990 28 C 13.042968 11.943646 11.032648 5.078606 2.596703 29 C 12.205913 10.940903 10.128850 4.232411 3.517724 30 C 10.836260 9.617502 8.776504 2.844820 4.841970 31 C 14.449114 13.298009 12.417534 6.479929 1.163843 32 H 2.156404 2.103059 3.136673 9.009912 16.499898 33 H 2.153226 3.245099 2.137925 6.585460 14.012276 34 H 4.377395 4.265596 3.731201 5.835896 13.227886 35 H 6.810768 5.650439 6.096291 7.868395 14.489977 36 H 6.324766 4.809629 4.209042 2.559688 9.756261 37 H 9.183311 8.888013 7.651915 3.346930 7.722622 38 H 11.136033 10.574320 9.418277 4.084434 5.639511 39 H 13.408939 12.646270 11.571821 5.834486 3.498905 40 H 12.711202 11.292004 10.585465 4.870298 3.500849 41 H 10.257870 8.884021 8.148604 2.486145 5.658141 42 H 4.219232 2.510413 2.057428 4.771373 11.991179 43 H 3.989719 3.242997 2.081200 4.523018 11.795716 11 12 13 14 15 11 C 0.000000 12 C 2.098083 0.000000 13 C 3.487525 2.533127 0.000000 14 C 4.368363 3.299106 1.559957 0.000000 15 C 4.253706 3.830954 2.578946 1.570944 0.000000 16 C 4.427535 4.042820 3.616625 2.577564 1.401634 17 C 4.943961 5.054880 4.760593 3.849203 2.402643 18 C 5.337913 5.805931 5.141321 4.381461 2.810569 19 C 5.168919 5.643573 4.469136 3.880362 2.439948 20 C 4.619192 4.717564 3.188550 2.598639 1.398633 21 C 5.723706 4.671587 2.499041 1.486173 2.456370 22 C 6.867702 5.528716 3.557391 2.580424 3.657449 23 C 8.846431 7.171758 5.617946 4.756336 5.903669 24 C 9.056824 7.608952 5.668644 4.814849 5.817877 25 C 10.422887 9.035606 6.990606 6.187733 7.097497 26 C 11.523014 9.995491 8.108190 7.324341 8.309837 27 C 12.793028 11.321467 9.347310 8.587592 9.509959 28 C 13.071142 11.773685 9.614019 8.875338 9.665957 29 C 12.118369 10.977316 8.697625 7.969087 8.651219 30 C 10.773673 9.606807 7.354446 6.592853 7.317300 31 C 14.447450 13.183789 10.989426 10.272959 11.023026 32 H 1.081535 3.141606 4.475697 5.327758 5.010971 33 H 3.157421 1.079745 2.863106 3.404957 4.218555 34 H 4.568447 3.816986 3.854727 2.805327 2.181902 35 H 6.120182 6.759805 6.214126 5.467087 3.896325 36 H 6.010741 5.285943 2.908271 2.197406 2.686467 37 H 9.667023 7.884787 6.528751 5.704072 6.868764 38 H 11.487004 9.822993 8.148575 7.369659 8.446507 39 H 13.652047 12.097844 10.223678 9.472925 10.440063 40 H 12.515654 11.523648 9.153285 8.462617 9.021432 41 H 10.083401 9.078752 6.729182 5.985751 6.583867 42 H 3.759647 3.343765 1.087044 2.183756 2.840047 43 H 4.118007 2.776637 1.092159 2.162572 3.509471 16 17 18 19 20 16 C 0.000000 17 C 1.389969 0.000000 18 C 2.440846 1.398251 0.000000 19 C 2.811301 2.399983 1.388647 0.000000 20 C 2.397685 2.723196 2.374410 1.371358 0.000000 21 C 3.578616 4.712768 5.020256 4.309090 3.025731 22 C 4.545671 5.719945 6.146069 5.540148 4.329653 23 C 6.514919 7.715987 8.318982 7.868473 6.716514 24 C 6.618249 7.710616 8.084640 7.467024 6.357477 25 C 7.928993 8.933747 9.189379 8.508840 7.476223 26 C 9.054114 10.096764 10.445817 9.833456 8.790481 27 C 10.284159 11.264922 11.524413 10.866849 9.879890 28 C 10.525301 11.404411 11.494659 10.743324 9.839135 29 C 9.580740 10.394390 10.370476 9.549253 8.688915 30 C 8.251228 9.120940 9.164074 8.362618 7.434507 31 C 11.888537 12.720430 12.750179 11.978251 11.126237 32 H 5.088385 5.351982 5.601981 5.502389 5.185411 33 H 4.364742 5.519287 6.417470 6.305658 5.293909 34 H 1.082597 2.133947 3.406112 3.892555 3.399713 35 H 3.404873 2.141206 1.089606 2.180496 3.381898 36 H 3.964384 4.877827 4.876473 3.929941 2.712288 37 H 7.378573 8.587379 9.267799 8.885593 7.746745 38 H 9.096298 10.207442 10.693031 10.169365 9.083204 39 H 11.164042 12.169941 12.489882 11.874309 10.875107 40 H 9.994939 10.710810 10.547824 9.662557 8.894480 41 H 7.587029 8.386946 8.316714 7.443295 6.556659 42 H 4.075854 5.030681 5.114212 4.194574 2.943666 43 H 4.482783 5.719402 6.182642 5.516074 4.198734 21 22 23 24 25 21 C 0.000000 22 C 1.382154 0.000000 23 C 3.805440 2.438469 0.000000 24 C 3.539924 2.235917 1.408995 0.000000 25 C 4.822050 3.621506 2.562436 1.475498 0.000000 26 C 6.042904 4.748951 3.027276 2.514657 1.405263 27 C 7.244974 6.009891 4.415285 3.787115 2.428078 28 C 7.443223 6.358388 5.233863 4.279322 2.804009 29 C 6.496254 5.572581 4.986188 3.768681 2.428330 30 C 5.126951 4.185558 3.809589 2.487765 1.406074 31 C 8.826373 7.775556 6.641152 5.712161 4.236868 32 H 6.657878 7.854877 9.891460 10.057958 11.405255 33 H 4.674191 5.282949 6.610959 7.221958 8.668364 34 H 3.901749 4.645410 6.320708 6.651987 8.026230 35 H 6.059549 7.147891 9.273772 9.007695 10.054140 36 H 1.084074 2.088208 4.471068 3.877782 4.939643 37 H 4.852303 3.501315 1.080843 2.240838 2.945714 38 H 6.225013 4.862909 2.719224 2.752206 2.170070 39 H 8.178465 6.896954 5.066295 4.661739 3.410622 40 H 6.977008 6.213568 5.931528 4.635993 3.411533 41 H 4.500667 3.799822 4.087181 2.679702 2.153188 42 H 2.703635 3.884821 6.092915 5.901357 7.097568 43 H 2.758496 3.451344 5.175327 5.349106 6.664742 26 27 28 29 30 26 C 0.000000 27 C 1.388835 0.000000 28 C 2.416984 1.405012 0.000000 29 C 2.797720 2.434154 1.405870 0.000000 30 C 2.423000 2.797055 2.416496 1.387798 0.000000 31 C 3.726481 2.457421 1.432860 2.458881 3.726402 32 H 12.536341 13.790594 14.021408 13.025674 11.694657 33 H 9.514301 10.868094 11.436070 10.749913 9.380733 34 H 9.036962 10.321598 10.702307 9.870674 8.521683 35 H 11.307992 12.342857 12.260747 11.118928 9.965023 36 H 6.270537 7.346612 7.339176 6.243925 4.940786 37 H 2.888434 4.224602 5.278180 5.316776 4.326814 38 H 1.083930 2.131065 3.391089 3.881518 3.413514 39 H 2.149226 1.083985 2.161448 3.416252 3.881032 40 H 3.881882 3.416008 2.161927 1.084172 2.149183 41 H 3.402135 3.880241 3.400837 2.146281 1.083225 42 H 8.301392 9.454515 9.569956 8.550955 7.261737 43 H 7.673367 8.926044 9.290254 8.481892 7.155332 31 32 33 34 35 31 C 0.000000 32 H 15.384201 0.000000 33 H 12.856616 4.172293 0.000000 34 H 12.092146 5.299981 3.917203 0.000000 35 H 13.474468 6.237820 7.395961 4.269774 0.000000 36 H 8.660033 6.852049 5.457235 4.524606 5.863585 37 H 6.612723 10.727034 7.218712 7.077240 10.208679 38 H 4.586556 12.529072 9.238689 8.951148 11.582868 39 H 2.679959 14.668251 11.578671 11.133572 13.310352 40 H 2.681324 13.373826 11.382836 10.384722 11.238840 41 H 4.602303 10.959270 8.964252 7.971141 9.102740 42 H 10.895989 4.603628 3.843030 4.548094 6.149589 43 H 10.667391 5.145224 2.775273 4.543297 7.263573 36 37 38 39 40 36 H 0.000000 37 H 5.549125 0.000000 38 H 6.624641 2.215064 0.000000 39 H 8.346424 4.664025 2.451995 0.000000 40 H 6.567546 6.341832 4.965646 4.311445 0.000000 41 H 4.135340 4.814087 4.308446 4.964224 2.477560 42 H 2.688910 7.066063 8.472158 10.384441 8.890722 43 H 3.310678 6.005009 7.634249 9.744796 9.016214 41 42 43 41 H 0.000000 42 H 6.529900 0.000000 43 H 6.652224 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): 0.3100893 0.0578081 0.0546108 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 2787.7038925414 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-59935.chk" B after Tr= 0.000207 0.000499 -0.000509 Rot= 1.000000 -0.000019 0.000016 -0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37892748. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2684. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 945 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2684. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1721 222. Error on total polarization charges = 0.01041 SCF Done: E(RB3LYP) = -1754.75209804 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 0.000104710 0.000015121 0.000100582 2 9 -0.000013916 -0.000042194 0.000005488 3 9 0.000030673 -0.000052382 -0.000076658 4 8 -0.000153741 -0.000177731 0.000129403 5 1 0.000120900 0.000012434 -0.000028539 6 7 0.000138925 -0.000125763 -0.000005372 7 7 0.000175953 0.000096354 0.000052130 8 7 -0.000018568 -0.000001385 -0.000125707 9 7 0.000046368 -0.000002705 -0.000083413 10 7 -0.000034478 0.000041099 0.000049861 11 6 -0.000242327 -0.000001344 0.000105871 12 6 -0.000016175 0.000010043 -0.000067158 13 6 -0.000060157 -0.000001214 0.000012566 14 6 -0.000079040 0.000207328 -0.000038456 15 6 0.000009287 -0.000107218 0.000036726 16 6 0.000055031 0.000094647 -0.000012179 17 6 -0.000018412 -0.000049170 -0.000088769 18 6 0.000024024 0.000074155 0.000032253 19 6 0.000028588 -0.000010058 0.000072657 20 6 -0.000035025 0.000110221 -0.000027538 21 6 0.000028289 -0.000121104 0.000017355 22 6 -0.000060157 0.000041194 -0.000064711 23 6 -0.000124820 0.000024435 -0.000087876 24 6 0.000070185 -0.000070528 0.000087080 25 6 -0.000006971 0.000023007 0.000028830 26 6 0.000011308 -0.000059690 -0.000025288 27 6 -0.000017325 -0.000025526 0.000085374 28 6 -0.000017082 0.000008200 -0.000002273 29 6 -0.000010351 0.000070387 -0.000004140 30 6 0.000010576 -0.000007811 -0.000007286 31 6 0.000067971 -0.000080616 -0.000076821 32 1 -0.000007727 -0.000012174 0.000025023 33 1 0.000008739 0.000037685 0.000002606 34 1 -0.000016049 0.000027314 0.000019471 35 1 -0.000005038 -0.000020366 0.000004617 36 1 -0.000011960 -0.000011887 -0.000011108 37 1 0.000000502 0.000004065 -0.000021919 38 1 -0.000010870 0.000040967 0.000017498 39 1 0.000004491 0.000008760 -0.000025684 40 1 0.000008755 -0.000023513 -0.000014037 41 1 -0.000003280 0.000000770 0.000018719 42 1 0.000036598 0.000005384 0.000009450 43 1 -0.000018406 0.000050808 -0.000018628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242327 RMS 0.000064627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000160989 RMS 0.000038570 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= -7.11D-06 DEPred=-8.72D-06 R= 8.16D-01 TightC=F SS= 1.41D+00 RLast= 2.20D-02 DXNew= 2.2645D-01 6.6089D-02 Trust test= 8.16D-01 RLast= 2.20D-02 DXMaxT set to 1.35D-01 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00233 0.00784 0.01029 0.01069 0.01082 Eigenvalues --- 0.01197 0.01453 0.01491 0.01594 0.01640 Eigenvalues --- 0.01689 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 0.02239 0.02257 Eigenvalues --- 0.02304 0.02403 0.02443 0.02450 0.03232 Eigenvalues --- 0.03579 0.04428 0.05460 0.06794 0.07254 Eigenvalues --- 0.07703 0.08241 0.09433 0.11727 0.12922 Eigenvalues --- 0.15784 0.15990 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16016 0.16053 Eigenvalues --- 0.16105 0.17445 0.20318 0.21580 0.22042 Eigenvalues --- 0.22465 0.22969 0.23442 0.23549 0.23649 Eigenvalues --- 0.23706 0.23997 0.24408 0.24830 0.24976 Eigenvalues --- 0.24998 0.24999 0.25055 0.25294 0.25747 Eigenvalues --- 0.25800 0.26590 0.27318 0.30557 0.32578 Eigenvalues --- 0.33249 0.34349 0.34794 0.34993 0.35027 Eigenvalues --- 0.35288 0.35352 0.35389 0.35402 0.35535 Eigenvalues --- 0.35627 0.35798 0.35874 0.35938 0.36664 Eigenvalues --- 0.38500 0.40453 0.40596 0.41132 0.41885 Eigenvalues --- 0.42372 0.43036 0.43723 0.44794 0.44826 Eigenvalues --- 0.45615 0.45817 0.46107 0.46143 0.47509 Eigenvalues --- 0.48060 0.48939 0.50226 0.50440 0.51487 Eigenvalues --- 0.52399 0.52912 0.53121 0.54554 0.54930 Eigenvalues --- 0.58388 0.62088 1.25587 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-2.97911467D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90145 0.13223 -0.01400 -0.03145 0.01176 Iteration 1 RMS(Cart)= 0.00092737 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 3.38085 -0.00001 -0.00004 0.00017 0.00013 3.38098 R2 3.20031 -0.00006 -0.00005 0.00001 -0.00004 3.20028 R3 2.56551 0.00003 0.00002 -0.00008 -0.00006 2.56545 R4 2.61905 -0.00005 0.00009 -0.00028 -0.00018 2.61886 R5 1.83195 -0.00012 0.00002 -0.00022 -0.00020 1.83174 R6 2.68074 0.00016 -0.00006 0.00058 0.00052 2.68126 R7 2.57911 0.00006 -0.00002 0.00014 0.00012 2.57923 R8 2.50316 -0.00007 0.00005 -0.00024 -0.00019 2.50297 R9 2.57746 -0.00006 0.00004 -0.00016 -0.00012 2.57734 R10 2.50232 -0.00003 0.00001 -0.00008 -0.00006 2.50226 R11 2.55467 0.00001 -0.00002 0.00010 0.00007 2.55474 R12 2.73974 0.00002 0.00001 -0.00006 -0.00004 2.73970 R13 2.54532 -0.00002 0.00003 -0.00011 -0.00008 2.54524 R14 2.53629 0.00010 -0.00007 0.00026 0.00019 2.53648 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 2.94789 0.00001 0.00002 -0.00002 0.00000 2.94789 R19 2.05422 0.00002 0.00001 -0.00002 -0.00001 2.05420 R20 2.06388 -0.00005 0.00001 -0.00015 -0.00014 2.06375 R21 2.96865 -0.00000 -0.00008 0.00002 -0.00006 2.96860 R22 2.80846 -0.00007 -0.00001 -0.00005 -0.00007 2.80839 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 2.62666 0.00000 0.00000 0.00000 0.00001 2.62667 R26 2.04581 -0.00003 0.00000 -0.00006 -0.00005 2.04576 R27 2.64231 0.00006 -0.00005 0.00029 0.00025 2.64256 R28 2.62416 0.00002 0.00006 -0.00016 -0.00010 2.62406 R29 2.05906 -0.00001 0.00001 -0.00006 -0.00005 2.05901 R30 2.59149 -0.00006 0.00004 -0.00028 -0.00024 2.59125 R31 2.61189 -0.00004 -0.00006 0.00003 -0.00003 2.61187 R32 2.04860 -0.00001 0.00001 -0.00001 -0.00001 2.04860 R33 2.66261 -0.00003 0.00006 -0.00022 -0.00016 2.66246 R34 2.04250 -0.00002 0.00001 -0.00006 -0.00005 2.04244 R35 2.78829 0.00004 -0.00002 0.00017 0.00014 2.78843 R36 2.65556 0.00003 -0.00001 0.00008 0.00007 2.65563 R37 2.65709 0.00000 -0.00001 0.00007 0.00006 2.65716 R38 2.62452 0.00002 0.00000 -0.00001 -0.00001 2.62451 R39 2.04833 -0.00004 0.00001 -0.00013 -0.00012 2.04821 R40 2.65509 0.00000 -0.00001 0.00005 0.00004 2.65513 R41 2.04843 -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 1.90961 0.00003 -0.00003 0.00023 0.00020 1.90981 A3 1.78955 -0.00011 0.00012 -0.00057 -0.00046 1.78910 A4 1.78574 -0.00010 0.00014 -0.00065 -0.00051 1.78524 A5 1.91141 0.00006 -0.00007 0.00031 0.00024 1.91165 A6 2.11331 -0.00003 0.00007 -0.00027 -0.00020 2.11311 A7 2.25817 -0.00002 0.00001 -0.00004 -0.00003 2.25814 A8 1.96354 0.00002 -0.00005 0.00016 0.00011 1.96365 A9 2.01059 0.00012 -0.00016 0.00076 0.00059 2.01118 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 2.21414 0.00001 0.00002 0.00002 0.00004 2.21417 A14 2.14158 -0.00004 0.00001 -0.00018 -0.00017 2.14141 A15 1.96597 0.00004 0.00001 0.00009 0.00010 1.96606 A16 1.87675 -0.00002 0.00000 0.00002 0.00002 1.87677 A17 1.90428 -0.00001 -0.00002 0.00004 0.00003 1.90431 A18 1.91789 0.00001 -0.00001 0.00014 0.00014 1.91802 A19 1.88418 -0.00001 -0.00002 -0.00000 -0.00002 1.88415 A20 1.91460 -0.00001 0.00004 -0.00030 -0.00027 1.91434 A21 1.83067 0.00006 0.00005 0.00003 0.00007 1.83074 A22 1.95348 0.00005 0.00009 0.00042 0.00050 1.95398 A23 1.95566 -0.00010 -0.00015 -0.00018 -0.00034 1.95532 A24 1.93583 -0.00008 0.00002 -0.00009 -0.00007 1.93576 A25 1.92381 -0.00001 0.00001 -0.00027 -0.00025 1.92355 A26 1.86571 0.00008 -0.00001 0.00008 0.00008 1.86578 A27 2.09689 0.00007 0.00006 0.00033 0.00039 2.09728 A28 2.12936 -0.00003 -0.00004 -0.00026 -0.00030 2.12907 A29 2.05587 -0.00004 -0.00002 -0.00008 -0.00010 2.05577 A30 2.07315 0.00006 -0.00005 0.00029 0.00023 2.07338 A31 2.13549 -0.00003 0.00005 -0.00016 -0.00011 2.13538 A32 2.07339 -0.00002 0.00000 -0.00011 -0.00010 2.07329 A33 2.06228 -0.00002 0.00000 -0.00009 -0.00009 2.06218 A34 2.08743 0.00007 -0.00004 0.00032 0.00028 2.08771 A35 2.13258 -0.00005 0.00005 -0.00026 -0.00022 2.13236 A36 2.07511 0.00001 0.00006 -0.00018 -0.00011 2.07500 A37 2.06392 -0.00002 -0.00002 -0.00001 -0.00004 2.06388 A38 2.14314 0.00002 -0.00003 0.00018 0.00014 2.14328 A39 2.07166 -0.00001 -0.00016 0.00043 0.00026 2.07192 A40 2.04404 -0.00005 -0.00010 0.00002 -0.00008 2.04396 A41 2.08325 0.00002 -0.00003 0.00020 0.00018 2.08343 A42 2.15526 0.00003 0.00013 -0.00025 -0.00012 2.15514 A43 2.23719 -0.00005 -0.00020 0.00035 0.00015 2.23734 A44 2.03570 0.00002 0.00009 -0.00023 -0.00014 2.03556 A45 2.01029 0.00003 0.00011 -0.00013 -0.00001 2.01028 A46 1.96175 -0.00003 0.00006 -0.00017 -0.00012 1.96163 A47 2.19346 -0.00002 -0.00012 0.00018 0.00007 2.19353 A48 2.12693 0.00005 0.00005 -0.00003 0.00002 2.12695 A49 1.95347 0.00002 0.00001 0.00005 0.00006 1.95353 A50 2.09872 -0.00003 0.00001 -0.00010 -0.00009 2.09863 A51 2.23098 0.00000 -0.00002 0.00006 0.00004 2.23101 A52 1.99542 -0.00004 0.00001 -0.00009 -0.00008 1.99534 A53 2.10054 0.00003 0.00000 0.00007 0.00008 2.10061 A54 2.18720 0.00001 -0.00001 0.00001 -0.00000 2.18720 A55 2.12196 0.00000 0.00000 -0.00003 -0.00002 2.12193 A56 2.08335 -0.00001 -0.00001 0.00001 0.00001 2.08336 A57 2.07788 0.00001 0.00000 0.00001 0.00002 2.07790 A58 2.10635 -0.00000 -0.00000 0.00000 0.00000 2.10635 A59 2.10822 0.00001 -0.00000 0.00008 0.00008 2.10830 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 2.09816 0.00000 0.00000 -0.00003 -0.00003 2.09813 A63 2.09430 0.00002 -0.00001 0.00013 0.00011 2.09442 A64 2.09419 0.00003 -0.00001 0.00014 0.00013 2.09432 A65 2.09399 -0.00003 -0.00000 -0.00008 -0.00008 2.09391 A66 2.09500 -0.00000 0.00001 -0.00006 -0.00004 2.09496 A67 2.09024 -0.00002 0.00001 -0.00010 -0.00009 2.09015 A68 2.09357 0.00002 -0.00001 0.00013 0.00012 2.09369 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 2.08031 0.00001 -0.00001 0.00007 0.00006 2.08038 A72 2.09588 -0.00002 0.00001 -0.00010 -0.00009 2.09579 A73 3.14139 0.00005 0.00068 0.00007 0.00075 3.14214 A74 3.14194 -0.00004 -0.00012 -0.00134 -0.00145 3.14049 D1 -0.00829 0.00007 0.00079 0.00137 0.00216 -0.00613 D2 3.08462 0.00004 0.00065 0.00086 0.00151 3.08613 D3 0.00320 -0.00007 -0.00080 -0.00158 -0.00238 0.00081 D4 3.13753 -0.00002 -0.00023 -0.00037 -0.00061 3.13693 D5 -2.91534 0.00002 -0.00035 0.00201 0.00167 -2.91368 D6 -0.81492 -0.00002 -0.00025 0.00214 0.00189 -0.81302 D7 1.28074 0.00005 -0.00031 0.00241 0.00211 1.28285 D8 0.00078 0.00009 0.00043 0.00179 0.00222 0.00300 D9 3.13622 -0.00000 -0.00010 0.00003 -0.00007 3.13616 D10 -0.00344 -0.00004 -0.00014 -0.00086 -0.00100 -0.00443 D11 3.13791 -0.00002 -0.00018 -0.00026 -0.00044 3.13747 D12 -0.00413 0.00006 0.00040 0.00125 0.00165 -0.00248 D13 -3.12217 0.00005 0.00027 0.00104 0.00131 -3.12087 D14 0.00208 -0.00010 -0.00052 -0.00192 -0.00243 -0.00035 D15 -3.13348 -0.00001 -0.00000 -0.00018 -0.00019 -3.13366 D16 0.00500 -0.00001 -0.00017 -0.00024 -0.00041 0.00459 D17 -3.13636 -0.00003 -0.00013 -0.00080 -0.00093 -3.13729 D18 3.12050 0.00000 -0.00002 -0.00001 -0.00003 3.12047 D19 -0.02085 -0.00002 0.00001 -0.00057 -0.00056 -0.02141 D20 1.78978 0.00001 0.00008 -0.00006 0.00002 1.78979 D21 -0.32585 -0.00001 0.00008 -0.00030 -0.00023 -0.32608 D22 -2.40133 0.00002 0.00004 0.00002 0.00007 -2.40126 D23 -1.32310 -0.00001 -0.00008 -0.00032 -0.00040 -1.32350 D24 2.84446 -0.00003 -0.00008 -0.00057 -0.00065 2.84381 D25 0.76898 0.00000 -0.00011 -0.00024 -0.00036 0.76862 D26 0.01129 -0.00004 -0.00056 -0.00076 -0.00132 0.00998 D27 -3.08374 -0.00002 -0.00042 -0.00027 -0.00069 -3.08443 D28 -0.00901 -0.00001 -0.00006 -0.00047 -0.00053 -0.00954 D29 3.14054 0.00000 0.00019 -0.00001 0.00018 3.14072 D30 1.12966 0.00005 -0.00040 0.00088 0.00048 1.13014 D31 -0.98244 -0.00000 -0.00054 0.00042 -0.00012 -0.98256 D32 -3.04525 -0.00004 -0.00055 0.00054 -0.00001 -3.04526 D33 -3.06151 0.00005 -0.00039 0.00106 0.00067 -3.06085 D34 1.10958 0.00000 -0.00053 0.00059 0.00006 1.10964 D35 -0.95324 -0.00004 -0.00054 0.00071 0.00017 -0.95307 D36 -0.97400 0.00004 -0.00037 0.00077 0.00041 -0.97360 D37 -3.08610 -0.00001 -0.00051 0.00031 -0.00020 -3.08629 D38 1.13427 -0.00006 -0.00052 0.00043 -0.00009 1.13419 D39 -0.03825 -0.00001 -0.00001 0.00022 0.00022 -0.03803 D40 -3.12924 0.00001 0.00002 0.00039 0.00041 -3.12883 D41 1.99972 0.00005 0.00012 0.00046 0.00057 2.00030 D42 -1.09128 0.00006 0.00014 0.00063 0.00077 -1.09051 D43 -2.18572 0.00004 0.00014 0.00013 0.00027 -2.18545 D44 1.00647 0.00005 0.00016 0.00030 0.00047 1.00694 D45 0.12828 -0.00001 -0.00035 0.00107 0.00072 0.12900 D46 -3.01524 -0.00001 -0.00030 0.00092 0.00062 -3.01462 D47 -1.90336 -0.00002 -0.00032 0.00132 0.00100 -1.90237 D48 1.23630 -0.00001 -0.00027 0.00117 0.00090 1.23721 D49 2.27439 0.00004 -0.00035 0.00153 0.00118 2.27558 D50 -0.86913 0.00005 -0.00029 0.00138 0.00109 -0.86804 D51 -3.11164 -0.00000 0.00001 -0.00015 -0.00015 -3.11178 D52 -0.02239 0.00002 -0.00006 0.00045 0.00039 -0.02200 D53 -0.01854 -0.00002 -0.00002 -0.00032 -0.00034 -0.01888 D54 3.07071 0.00000 -0.00009 0.00028 0.00020 3.07090 D55 0.04643 0.00006 -0.00020 0.00138 0.00118 0.04760 D56 -3.13381 0.00001 -0.00004 0.00045 0.00041 -3.13340 D57 -3.04571 0.00007 -0.00018 0.00153 0.00135 -3.04435 D58 0.05724 0.00002 -0.00001 0.00060 0.00059 0.05783 D59 -3.14095 0.00002 -0.00009 0.00063 0.00054 -3.14041 D60 -0.04516 -0.00000 0.00007 -0.00026 -0.00020 -0.04536 D61 0.05110 -0.00000 -0.00002 0.00005 0.00003 0.05113 D62 -3.13630 -0.00002 0.00013 -0.00084 -0.00071 -3.13701 D63 -3.11549 -0.00000 0.00009 -0.00034 -0.00025 -3.11574 D64 0.07313 -0.00001 -0.00003 -0.00011 -0.00014 0.07299 D65 0.07254 0.00002 -0.00007 0.00058 0.00051 0.07305 D66 -3.02202 0.00001 -0.00018 0.00081 0.00063 -3.02139 D67 -0.03413 -0.00001 0.00003 -0.00031 -0.00028 -0.03441 D68 3.05818 -0.00001 0.00015 -0.00055 -0.00040 3.05778 D69 3.07168 -0.00006 0.00018 -0.00124 -0.00106 3.07062 D70 -0.03044 -0.00001 0.00001 -0.00029 -0.00027 -0.03071 D71 0.06493 0.00001 -0.00002 0.00047 0.00044 0.06538 D72 -3.12966 -0.00001 -0.00018 -0.00010 -0.00028 -3.12994 D73 -3.07476 0.00001 -0.00007 0.00061 0.00054 -3.07422 D74 0.01384 -0.00001 -0.00023 0.00005 -0.00018 0.01365 D75 0.00249 0.00007 0.00068 0.00155 0.00223 0.00472 D76 3.13567 0.00005 0.00042 0.00106 0.00148 3.13715 D77 -3.13116 0.00001 0.00006 0.00023 0.00029 -3.13087 D78 0.00201 -0.00001 -0.00020 -0.00027 -0.00046 0.00155 D79 -3.08548 -0.00001 -0.00017 -0.00055 -0.00072 -3.08620 D80 0.05611 -0.00001 -0.00016 -0.00058 -0.00073 0.05538 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 3.13954 D88 -0.00088 0.00000 -0.00001 0.00003 0.00001 -0.00086 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 3.14109 0.00000 0.00001 0.00004 0.00005 3.14114 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 0.000039 0.000001 NO Maximum Displacement 0.005044 0.000006 NO RMS Displacement 0.000927 0.000004 NO Predicted change in Energy=-1.489491D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176550 5.333328 7.730464 2 9 0 -0.348065 7.453480 1.363963 3 9 0 2.902824 10.172913 4.811110 4 8 0 2.667741 5.921983 5.012981 5 1 0 1.719284 5.726840 4.969130 6 7 0 5.255415 6.048930 1.667618 7 7 0 4.961709 8.129103 2.529977 8 7 0 4.755750 7.178603 3.486148 9 7 0 1.852539 7.720399 8.754208 10 7 0 -0.051080 9.152107 15.999521 11 6 0 5.256446 7.398753 1.465525 12 6 0 4.932797 5.950901 2.948496 13 6 0 4.375823 7.545464 4.836314 14 6 0 2.856728 7.324582 5.113855 15 6 0 1.977132 8.111779 4.077321 16 6 0 1.169754 7.416304 3.166919 17 6 0 0.430600 8.140204 2.238670 18 6 0 0.425229 9.538428 2.218302 19 6 0 1.250735 10.225343 3.098572 20 6 0 2.011601 9.507002 3.984765 21 6 0 2.500860 7.839539 6.461737 22 6 0 2.168492 7.117097 7.592188 23 6 0 1.760005 5.492421 9.364224 24 6 0 1.630166 6.842662 9.745046 25 6 0 1.271793 7.317446 11.095404 26 6 0 1.097812 6.425192 12.167075 27 6 0 0.757901 6.892194 13.430096 28 6 0 0.586425 8.270572 13.641745 29 6 0 0.760023 9.172113 12.577013 30 6 0 1.099483 8.694949 11.318856 31 6 0 0.235216 8.756706 14.942977 32 1 0 5.487257 7.854837 0.512463 33 1 0 4.817586 5.041939 3.519692 34 1 0 1.137297 6.334849 3.130099 35 1 0 -0.262857 10.041706 1.539750 36 1 0 2.500350 8.916477 6.585897 37 1 0 1.621450 4.614137 9.978700 38 1 0 1.229889 5.358424 12.028037 39 1 0 0.626286 6.197221 14.251459 40 1 0 0.628037 10.235607 12.741092 41 1 0 1.233834 9.384822 10.494634 42 1 0 4.628452 8.593710 4.974179 43 1 0 4.939729 6.934933 5.544775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.169453 0.000000 3 F 5.698393 5.463187 0.000000 4 O 2.823561 4.975530 4.262208 0.000000 5 H 2.826467 4.500271 4.603618 0.969316 0.000000 6 N 6.837368 5.784804 5.694160 4.231267 4.848499 7 N 6.528288 5.478116 3.690493 4.037199 4.715257 8 N 5.298257 5.534271 3.762280 2.875777 3.677904 9 N 2.617469 7.715544 4.760877 4.230323 4.280053 10 N 9.376710 14.736793 11.616718 11.769866 11.684869 11 C 7.280193 5.605699 4.942514 4.633216 5.251862 12 C 5.553874 5.714542 5.041379 3.064868 3.802608 13 C 4.255168 5.863514 3.012283 2.363143 3.222147 14 C 3.357734 4.934471 2.864746 1.418864 1.966597 15 C 4.594019 3.633485 2.375631 2.479436 2.559246 16 C 5.116481 2.357076 3.647709 2.808007 2.530660 17 C 6.409891 1.357579 4.106244 4.197869 3.865287 18 C 7.150799 2.382202 3.641936 5.090949 4.875432 19 C 6.800248 3.639815 2.380112 4.918514 4.894391 20 C 5.610439 4.080880 1.385843 3.786834 3.917148 21 C 2.827709 5.852581 2.886309 2.409100 2.702265 22 C 1.789138 6.725845 4.196624 2.886149 3.002505 23 C 1.693514 8.502581 6.629019 4.465627 4.401530 24 C 2.575880 8.633020 6.087196 4.931191 4.905341 25 C 4.009754 9.866275 7.092694 6.394674 6.345196 26 C 4.694609 10.947838 8.450663 7.341591 7.258398 27 C 6.076877 12.129705 9.468407 8.685426 8.594781 28 C 6.789634 12.340374 9.325488 9.181683 9.108688 29 C 6.342858 11.397984 8.118032 8.450876 8.406544 30 C 5.033599 10.135903 6.912827 7.064901 7.036536 31 C 8.216364 13.653872 10.572441 10.609319 10.529016 32 H 8.331766 5.910763 5.525499 5.651571 6.211913 33 H 4.979014 6.094804 5.626807 2.761561 3.488471 34 H 4.821458 2.564541 4.546825 2.461293 2.022478 35 H 8.151348 2.595588 4.554179 6.133828 5.857269 36 H 3.775425 6.125555 2.211445 3.386602 3.660298 37 H 2.424858 9.281947 7.697136 5.240568 5.132590 38 H 4.400674 10.981879 8.835274 7.183038 7.085437 39 H 6.758181 12.985188 10.493281 9.465346 9.358288 40 H 7.178901 11.752960 8.250043 9.082480 9.051144 41 H 4.994392 9.465814 5.975706 6.640471 6.644373 42 H 4.923314 6.252959 2.344838 3.314214 4.084388 43 H 3.870082 6.760832 3.895095 2.543777 3.487424 6 7 8 9 10 6 N 0.000000 7 N 2.270912 0.000000 8 N 2.198380 1.363867 0.000000 9 N 8.036985 6.969579 6.039423 0.000000 10 N 15.594615 14.408442 13.549348 7.626802 0.000000 11 C 1.364868 1.324137 2.093342 8.050773 15.571805 12 C 1.324514 2.218233 1.351912 6.806277 14.332341 13 C 3.613022 2.450120 1.449786 4.663417 12.115938 14 C 4.388341 3.428502 2.505399 3.797004 11.414592 15 C 4.561705 3.361886 2.990155 4.694888 12.138153 16 C 4.561824 3.910588 3.608015 5.637062 13.006887 17 C 5.289458 4.540477 4.603021 6.682094 13.806411 18 C 5.984191 4.760566 5.092114 6.932569 13.794858 19 C 5.960497 4.299867 4.660255 6.214752 13.010805 20 C 5.277287 3.566252 3.633238 5.095571 12.195694 21 C 5.811835 4.647404 3.791503 2.385360 9.960148 22 C 6.765397 5.869600 4.853581 1.346882 8.930342 23 C 8.471442 7.994369 6.809514 2.311833 7.791052 24 C 8.889166 8.050548 7.003994 1.342249 6.875942 25 C 10.313172 9.361667 8.370066 2.445575 5.400586 26 C 11.298930 10.521724 9.450218 3.727578 4.841865 27 C 12.621197 11.747959 10.721331 4.873201 3.516191 28 C 13.042809 11.942969 11.032308 5.078755 2.596656 29 C 12.205642 10.940063 10.128363 4.232600 3.517364 30 C 10.836031 9.616723 8.776041 2.845041 4.841633 31 C 14.448861 13.297225 12.417108 6.480010 1.163869 32 H 2.156254 2.102804 3.136112 9.008641 16.498637 33 H 2.153114 3.245133 2.137821 6.585272 14.012262 34 H 4.379440 4.266804 3.732545 5.836260 13.227668 35 H 6.812484 5.651079 6.096905 7.868403 14.488658 36 H 6.324766 4.809234 4.208976 2.559655 9.756107 37 H 9.183595 8.887958 7.652030 3.346887 7.722746 38 H 11.136424 10.574323 9.418525 4.084676 5.639644 39 H 13.409097 12.645996 11.571841 5.834684 3.499413 40 H 12.710732 11.290924 10.584767 4.870413 3.500361 41 H 10.257558 8.883110 8.148016 2.486399 5.657644 42 H 4.219281 2.510188 2.057418 4.770428 11.990329 43 H 3.989611 3.242766 2.081145 4.521965 11.795158 11 12 13 14 15 11 C 0.000000 12 C 2.097672 0.000000 13 C 3.487011 2.533122 0.000000 14 C 4.367432 3.299370 1.559957 0.000000 15 C 4.252504 3.831396 2.578857 1.570914 0.000000 16 C 4.426748 4.044206 3.616966 2.577762 1.401562 17 C 4.943308 5.056350 4.760909 3.849419 2.402750 18 C 5.337185 5.807039 5.141312 4.381499 2.810637 19 C 5.167415 5.643665 4.468521 3.880077 2.439828 20 C 4.617392 4.717318 3.187839 2.598469 1.398715 21 C 5.722734 4.671631 2.498793 1.486138 2.456388 22 C 6.866644 5.528587 3.556775 2.580475 3.657909 23 C 8.845827 7.172056 5.617781 4.756601 5.904195 24 C 9.055916 7.608922 5.668175 4.815042 5.818431 25 C 10.422027 9.035625 6.990222 6.187972 7.098025 26 C 11.522380 9.995712 8.108046 7.324657 8.310348 27 C 12.792360 11.321649 9.347150 8.587892 9.510431 28 C 13.070176 11.773589 9.613580 8.875476 9.666306 29 C 12.117252 10.977094 8.697035 7.969207 8.651613 30 C 10.772585 9.606613 7.353847 6.593015 7.317798 31 C 14.446401 13.183603 10.988920 10.273020 11.023279 32 H 1.081486 3.141122 4.475118 5.326693 5.009512 33 H 3.157019 1.079699 2.862915 3.405404 4.219365 34 H 4.568379 3.819190 3.855491 2.805585 2.181750 35 H 6.119920 6.761218 6.214170 5.467065 3.896336 36 H 6.009806 5.286031 2.908284 2.197280 2.685935 37 H 9.666511 7.885159 6.528659 5.704309 6.869227 38 H 11.486635 9.823474 8.148676 7.370095 8.447083 39 H 13.651454 12.098087 10.223588 9.473206 10.440469 40 H 12.514325 11.523221 9.152502 8.462617 9.021731 41 H 10.082197 9.078455 6.728441 5.985913 6.584454 42 H 3.759382 3.343719 1.087036 2.183849 2.840089 43 H 4.117732 2.776514 1.092087 2.162501 3.509326 16 17 18 19 20 16 C 0.000000 17 C 1.389973 0.000000 18 C 2.440819 1.398382 0.000000 19 C 2.811037 2.399970 1.388592 0.000000 20 C 2.397623 2.723334 2.374438 1.371229 0.000000 21 C 3.578658 4.712819 5.020080 4.308800 3.025756 22 C 4.546428 5.720767 6.146581 5.540403 4.330100 23 C 6.515851 7.716968 8.319615 7.868819 6.717049 24 C 6.619124 7.711566 8.085227 7.467404 6.358069 25 C 7.929759 8.934555 9.189797 8.509151 7.476809 26 C 9.054849 10.097508 10.446180 9.833732 8.791062 27 C 10.284801 11.265552 11.524649 10.867068 9.880449 28 C 10.525779 11.404885 11.494716 10.743414 9.839571 29 C 9.581264 10.394936 10.370591 9.549395 8.689380 30 C 8.251906 9.121673 9.164396 8.362898 7.435071 31 C 11.888885 12.720757 12.750080 11.978235 11.126585 32 H 5.087167 5.350795 5.600758 5.500489 5.183311 33 H 4.366776 5.521404 6.419098 6.306143 5.294018 34 H 1.082568 2.133863 3.406072 3.892275 3.399620 35 H 3.404818 2.141280 1.089580 2.180506 3.381888 36 H 3.963637 4.876971 4.875330 3.928882 2.711731 37 H 7.379467 8.588326 9.268407 8.885901 7.747233 38 H 9.097138 10.208275 10.693494 10.169695 9.083832 39 H 11.164612 12.170480 12.490034 11.874452 10.875604 40 H 9.995335 10.711236 10.547811 9.662612 8.894852 41 H 7.587791 8.387800 8.317157 7.443688 6.557305 42 H 4.076157 5.030968 5.114140 4.193936 2.942949 43 H 4.483150 5.719725 6.182582 5.515378 4.197988 21 22 23 24 25 21 C 0.000000 22 C 1.382140 0.000000 23 C 3.805557 2.438554 0.000000 24 C 3.540055 2.236047 1.408912 0.000000 25 C 4.822247 3.621703 2.562431 1.475574 0.000000 26 C 6.043162 4.749176 3.027298 2.514738 1.405299 27 C 7.245233 6.010118 4.415302 3.787202 2.428108 28 C 7.443344 6.358504 5.233794 4.279321 2.803931 29 C 6.496374 5.572733 4.986192 3.768757 2.428346 30 C 5.127103 4.185743 3.809601 2.487864 1.406106 31 C 8.826425 7.775601 6.641011 5.712087 4.236718 32 H 6.656775 7.853723 9.890758 10.056949 11.404278 33 H 4.674335 5.282916 6.611376 7.221999 8.668448 34 H 3.901693 4.646021 6.321532 6.652692 8.026810 35 H 6.059177 7.148203 9.274177 9.008013 10.054217 36 H 1.084071 2.088186 4.471171 3.877905 4.939829 37 H 4.852383 3.501358 1.080815 2.240757 2.945703 38 H 6.225352 4.863195 2.719353 2.752314 2.170098 39 H 8.178693 6.897135 5.066274 4.661774 3.410611 40 H 6.977028 6.213640 5.931476 4.636015 3.411507 41 H 4.500835 3.800047 4.087233 2.679840 2.153233 42 H 2.703377 3.884039 6.092494 5.900598 7.096859 43 H 2.758118 3.450340 5.174909 5.348271 6.664050 26 27 28 29 30 26 C 0.000000 27 C 1.388832 0.000000 28 C 2.416939 1.405035 0.000000 29 C 2.797808 2.434293 1.405904 0.000000 30 C 2.423071 2.797130 2.416431 1.387760 0.000000 31 C 3.726347 2.457318 1.432787 2.458815 3.726262 32 H 12.535593 13.789805 14.020308 13.024412 11.693437 33 H 9.514585 10.868330 11.436028 10.749754 9.380603 34 H 9.037514 10.322040 10.702579 9.870997 8.522162 35 H 11.307989 12.342678 12.260362 11.118617 9.964970 36 H 6.270818 7.346898 7.339298 6.244002 4.940891 37 H 2.888443 4.224618 5.278134 5.316807 4.326834 38 H 1.083868 2.130960 3.390974 3.881543 3.413552 39 H 2.149178 1.083950 2.161510 3.416378 3.881072 40 H 3.881939 3.416138 2.162006 1.084141 2.149104 41 H 3.402202 3.880289 3.400735 2.146170 1.083198 42 H 8.300942 9.454039 9.569174 8.549993 7.260771 43 H 7.673006 8.925683 9.289570 8.480996 7.154380 31 32 33 34 35 31 C 0.000000 32 H 15.383011 0.000000 33 H 12.856478 4.171843 0.000000 34 H 12.092280 5.299484 3.920194 0.000000 35 H 13.473893 6.237109 7.397887 4.269710 0.000000 36 H 8.660089 6.850933 5.457401 4.523854 5.862172 37 H 6.612607 10.726427 7.219216 7.078036 10.209064 38 H 4.586346 12.528595 9.239246 8.951832 11.582987 39 H 2.679943 14.667541 11.578968 11.133945 13.310078 40 H 2.681372 13.372339 11.382475 10.384915 11.238388 41 H 4.602122 10.957928 8.964024 7.971702 9.102830 42 H 10.895138 4.603302 3.842704 4.548763 6.149544 43 H 10.666654 5.144917 2.774762 4.544145 7.263551 36 37 38 39 40 36 H 0.000000 37 H 5.549208 0.000000 38 H 6.625006 2.215190 0.000000 39 H 8.346695 4.664009 2.451841 0.000000 40 H 6.567503 6.341815 4.965641 4.311586 0.000000 41 H 4.135412 4.814133 4.308506 4.964238 2.477378 42 H 2.688983 7.065713 8.471967 10.384046 8.889549 43 H 3.310743 6.004729 7.634199 9.744556 9.015106 41 42 43 41 H 0.000000 42 H 6.528760 0.000000 43 H 6.651069 1.781576 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): 0.3100097 0.0578092 0.0546091 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 2787.6738836019 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-59935.chk" B after Tr= 0.001402 -0.000707 0.000430 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 3.66D-15 for 3047. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2029 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3047. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3230 998. Error on total polarization charges = 0.01041 SCF Done: E(RB3LYP) = -1754.75209885 A.U. after 8 cycles NFock= 8 Conv=0.94D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000096649 0.000024898 -0.000014383 2 9 -0.000002186 -0.000013512 -0.000022345 3 9 0.000003992 0.000001869 -0.000009613 4 8 -0.000003098 -0.000013347 0.000051658 5 1 0.000022466 0.000019208 0.000012183 6 7 -0.000102117 0.000052950 -0.000048233 7 7 -0.000110118 -0.000118189 -0.000080533 8 7 0.000046890 -0.000026226 0.000078315 9 7 -0.000005383 0.000003098 0.000003253 10 7 0.000030451 -0.000000851 0.000021529 11 6 0.000179017 0.000097490 -0.000099011 12 6 -0.000004786 0.000010773 0.000101101 13 6 -0.000020028 -0.000038048 0.000024953 14 6 -0.000080999 0.000083114 -0.000036513 15 6 0.000052181 -0.000078597 0.000056351 16 6 0.000030353 0.000044095 0.000011346 17 6 -0.000027991 0.000038068 -0.000008954 18 6 0.000002923 -0.000052334 0.000011519 19 6 0.000005311 0.000063357 0.000029354 20 6 0.000006371 -0.000007909 -0.000051914 21 6 0.000016527 -0.000064258 0.000006309 22 6 0.000054689 -0.000025247 0.000002582 23 6 0.000088672 0.000002175 -0.000050895 24 6 -0.000057577 0.000016929 0.000034455 25 6 -0.000005018 0.000018247 -0.000003945 26 6 0.000007073 -0.000008294 -0.000041461 27 6 -0.000006408 0.000026968 0.000032246 28 6 0.000030162 -0.000025545 0.000005107 29 6 -0.000001835 0.000016879 0.000024818 30 6 0.000012403 -0.000045906 -0.000025529 31 6 -0.000058233 0.000008010 -0.000022337 32 1 0.000003258 0.000000192 -0.000020195 33 1 -0.000002799 0.000005622 0.000021044 34 1 -0.000013086 -0.000006027 0.000010580 35 1 -0.000008458 -0.000005177 -0.000008647 36 1 -0.000010386 -0.000003641 0.000004665 37 1 0.000003161 -0.000009882 -0.000002957 38 1 -0.000001400 0.000000126 -0.000001167 39 1 0.000001176 0.000003212 -0.000002230 40 1 0.000003745 -0.000007166 0.000001557 41 1 0.000001143 0.000003695 -0.000004382 42 1 0.000016885 0.000003105 -0.000003625 43 1 -0.000000295 0.000006075 0.000013944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179017 RMS 0.000041242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122776 RMS 0.000029283 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= -8.14D-07 DEPred=-1.49D-06 R= 5.47D-01 TightC=F SS= 1.41D+00 RLast= 8.65D-03 DXNew= 2.2645D-01 2.5955D-02 Trust test= 5.47D-01 RLast= 8.65D-03 DXMaxT set to 1.35D-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 0.02167 0.02234 0.02244 0.02289 Eigenvalues --- 0.02329 0.02405 0.02443 0.02451 0.03353 Eigenvalues --- 0.04414 0.04979 0.05443 0.06764 0.06973 Eigenvalues --- 0.07644 0.08259 0.09410 0.11801 0.12983 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 0.17381 0.20000 0.21257 0.22036 Eigenvalues --- 0.22401 0.22922 0.23240 0.23500 0.23573 Eigenvalues --- 0.23700 0.23988 0.24474 0.24827 0.24927 Eigenvalues --- 0.24998 0.24999 0.25058 0.25514 0.25776 Eigenvalues --- 0.26118 0.26458 0.27231 0.31960 0.33231 Eigenvalues --- 0.34152 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 0.36317 0.37038 Eigenvalues --- 0.38824 0.39857 0.40576 0.41156 0.41885 Eigenvalues --- 0.42459 0.43113 0.43710 0.44764 0.44910 Eigenvalues --- 0.45499 0.45803 0.46082 0.46168 0.47739 Eigenvalues --- 0.48079 0.48707 0.50349 0.50580 0.51152 Eigenvalues --- 0.52399 0.52702 0.53104 0.54565 0.54937 Eigenvalues --- 0.58912 0.64189 1.25502 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-1.12376741D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.73157 0.24915 0.02022 -0.00018 -0.00640 RFO-DIIS coefs: 0.00565 Iteration 1 RMS(Cart)= 0.00159543 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 3.38098 -0.00004 -0.00006 -0.00001 -0.00007 3.38091 R2 3.20028 -0.00005 -0.00001 -0.00011 -0.00013 3.20015 R3 2.56545 0.00002 0.00003 -0.00001 0.00002 2.56548 R4 2.61886 -0.00000 0.00006 -0.00004 0.00002 2.61888 R5 1.83174 -0.00003 0.00005 -0.00013 -0.00008 1.83166 R6 2.68126 -0.00001 -0.00016 0.00027 0.00011 2.68137 R7 2.57923 0.00001 -0.00003 0.00007 0.00004 2.57927 R8 2.50297 0.00012 0.00006 -0.00001 0.00005 2.50302 R9 2.57734 0.00008 0.00003 0.00001 0.00004 2.57738 R10 2.50226 0.00000 0.00002 -0.00003 -0.00001 2.50224 R11 2.55474 -0.00006 -0.00003 -0.00002 -0.00005 2.55469 R12 2.73970 0.00004 0.00002 0.00002 0.00005 2.73974 R13 2.54524 0.00001 0.00003 -0.00001 0.00001 2.54525 R14 2.53648 0.00000 -0.00006 0.00008 0.00002 2.53651 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 2.04032 R18 2.94789 0.00001 0.00001 0.00005 0.00005 2.94795 R19 2.05420 0.00001 0.00000 0.00000 0.00000 2.05420 R20 2.06375 0.00001 0.00003 -0.00006 -0.00002 2.06372 R21 2.96860 -0.00005 0.00004 -0.00026 -0.00022 2.96838 R22 2.80839 -0.00005 -0.00000 -0.00009 -0.00009 2.80831 R23 2.64857 -0.00002 0.00004 -0.00009 -0.00005 2.64852 R24 2.64319 0.00003 -0.00004 0.00009 0.00005 2.64324 R25 2.62667 0.00001 -0.00001 0.00002 0.00002 2.62668 R26 2.04576 0.00001 0.00001 -0.00001 -0.00000 2.04576 R27 2.64256 -0.00003 -0.00007 0.00007 -0.00000 2.64256 R28 2.62406 0.00004 0.00004 0.00002 0.00006 2.62412 R29 2.05901 0.00001 0.00002 -0.00001 0.00000 2.05901 R30 2.59125 0.00002 0.00008 -0.00011 -0.00003 2.59122 R31 2.61187 -0.00004 -0.00000 -0.00008 -0.00008 2.61179 R32 2.04860 -0.00000 0.00000 0.00001 0.00001 2.04860 R33 2.66246 0.00002 0.00005 -0.00003 0.00003 2.66249 R34 2.04244 0.00001 0.00001 -0.00002 -0.00000 2.04244 R35 2.78843 -0.00002 -0.00004 0.00005 0.00000 2.78844 R36 2.65563 -0.00001 -0.00002 0.00002 -0.00000 2.65563 R37 2.65716 -0.00003 -0.00002 -0.00001 -0.00003 2.65713 R38 2.62451 0.00004 0.00000 0.00005 0.00005 2.62456 R39 2.04821 -0.00000 0.00003 -0.00006 -0.00003 2.04818 R40 2.65513 -0.00002 -0.00001 -0.00000 -0.00002 2.65511 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 2.04870 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 1.90981 -0.00003 -0.00004 -0.00001 -0.00005 1.90976 A3 1.78910 0.00007 0.00013 -0.00008 0.00004 1.78914 A4 1.78524 0.00012 0.00015 -0.00003 0.00012 1.78535 A5 1.91165 -0.00006 -0.00007 -0.00000 -0.00007 1.91158 A6 2.11311 0.00006 0.00007 0.00003 0.00010 2.11321 A7 2.25814 -0.00001 -0.00000 -0.00003 -0.00003 2.25810 A8 1.96365 -0.00002 -0.00004 0.00003 -0.00001 1.96364 A9 2.01118 -0.00012 -0.00017 0.00006 -0.00011 2.01107 A10 2.15043 0.00005 0.00008 -0.00005 0.00004 2.15047 A11 2.12154 0.00007 0.00009 -0.00001 0.00008 2.12163 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 1.96606 0.00001 -0.00003 0.00009 0.00007 1.96613 A16 1.87677 -0.00001 -0.00000 -0.00006 -0.00006 1.87672 A17 1.90431 0.00001 -0.00002 0.00007 0.00005 1.90436 A18 1.91802 0.00001 -0.00002 0.00010 0.00008 1.91810 A19 1.88415 -0.00001 0.00001 -0.00003 -0.00003 1.88413 A20 1.91434 -0.00000 0.00007 -0.00018 -0.00011 1.91423 A21 1.83074 0.00002 -0.00002 -0.00001 -0.00003 1.83071 A22 1.95398 0.00001 -0.00012 0.00035 0.00023 1.95420 A23 1.95532 -0.00007 0.00005 -0.00060 -0.00055 1.95477 A24 1.93576 -0.00003 0.00004 0.00009 0.00012 1.93588 A25 1.92355 0.00002 0.00007 -0.00007 0.00000 1.92356 A26 1.86578 0.00005 -0.00000 0.00022 0.00022 1.86600 A27 2.09728 -0.00003 -0.00013 0.00026 0.00013 2.09740 A28 2.12907 0.00006 0.00012 -0.00012 -0.00000 2.12907 A29 2.05577 -0.00003 0.00002 -0.00014 -0.00012 2.05565 A30 2.07338 0.00003 -0.00007 0.00017 0.00010 2.07348 A31 2.13538 -0.00002 0.00003 -0.00005 -0.00002 2.13536 A32 2.07329 -0.00001 0.00003 -0.00010 -0.00007 2.07322 A33 2.06218 -0.00000 0.00002 -0.00004 -0.00002 2.06216 A34 2.08771 0.00001 -0.00007 0.00017 0.00009 2.08780 A35 2.13236 -0.00001 0.00006 -0.00014 -0.00007 2.13229 A36 2.07500 0.00002 0.00005 0.00001 0.00006 2.07506 A37 2.06388 -0.00002 -0.00000 -0.00010 -0.00011 2.06377 A38 2.14328 0.00001 -0.00005 0.00009 0.00005 2.14333 A39 2.07192 -0.00003 -0.00012 0.00001 -0.00011 2.07182 A40 2.04396 -0.00000 0.00002 -0.00014 -0.00011 2.04384 A41 2.08343 -0.00002 -0.00008 0.00008 0.00000 2.08343 A42 2.15514 0.00002 0.00006 0.00006 0.00012 2.15526 A43 2.23734 -0.00012 -0.00008 -0.00023 -0.00031 2.23703 A44 2.03556 0.00007 0.00006 0.00007 0.00013 2.03570 A45 2.01028 0.00005 0.00002 0.00016 0.00018 2.01046 A46 1.96163 0.00003 0.00005 -0.00002 0.00002 1.96165 A47 2.19353 -0.00008 -0.00005 -0.00012 -0.00017 2.19336 A48 2.12695 0.00006 0.00000 0.00017 0.00017 2.12712 A49 1.95353 0.00002 -0.00001 0.00008 0.00007 1.95359 A50 2.09863 -0.00002 0.00001 -0.00008 -0.00007 2.09856 A51 2.23101 -0.00000 -0.00001 0.00000 -0.00000 2.23101 A52 1.99534 -0.00002 0.00002 -0.00009 -0.00007 1.99527 A53 2.10061 0.00000 -0.00001 0.00006 0.00004 2.10066 A54 2.18720 0.00002 -0.00000 0.00003 0.00003 2.18723 A55 2.12193 0.00000 0.00000 0.00001 0.00001 2.12194 A56 2.08336 -0.00000 -0.00000 -0.00002 -0.00002 2.08334 A57 2.07790 0.00000 -0.00000 0.00001 0.00001 2.07791 A58 2.10635 -0.00000 -0.00000 0.00000 -0.00000 2.10635 A59 2.10830 0.00000 -0.00002 0.00004 0.00002 2.10832 A60 2.06853 0.00000 0.00002 -0.00004 -0.00002 2.06851 A61 2.09063 0.00000 0.00002 -0.00004 -0.00001 2.09062 A62 2.09813 0.00000 0.00000 -0.00001 -0.00000 2.09813 A63 2.09442 -0.00000 -0.00003 0.00004 0.00002 2.09443 A64 2.09432 -0.00001 -0.00003 0.00005 0.00002 2.09434 A65 2.09391 0.00001 0.00002 -0.00003 -0.00001 2.09390 A66 2.09496 -0.00000 0.00001 -0.00002 -0.00001 2.09495 A67 2.09015 -0.00000 0.00002 -0.00004 -0.00002 2.09013 A68 2.09369 -0.00000 -0.00003 0.00005 0.00002 2.09371 A69 2.09934 0.00000 0.00001 -0.00001 -0.00000 2.09934 A70 2.10702 0.00000 -0.00001 0.00002 0.00001 2.10703 A71 2.08038 -0.00000 -0.00001 0.00002 0.00001 2.08039 A72 2.09579 -0.00000 0.00002 -0.00004 -0.00002 2.09577 A73 3.14214 -0.00002 -0.00020 0.00002 -0.00018 3.14196 A74 3.14049 0.00006 0.00036 0.00133 0.00170 3.14218 D1 -0.00613 -0.00004 -0.00039 -0.00044 -0.00083 -0.00696 D2 3.08613 -0.00001 -0.00026 0.00005 -0.00021 3.08592 D3 0.00081 0.00004 0.00045 0.00036 0.00080 0.00162 D4 3.13693 0.00001 0.00011 0.00018 0.00029 3.13721 D5 -2.91368 -0.00000 -0.00058 0.00068 0.00010 -2.91358 D6 -0.81302 -0.00002 -0.00062 0.00097 0.00035 -0.81267 D7 1.28285 0.00000 -0.00068 0.00108 0.00041 1.28325 D8 0.00300 -0.00007 -0.00050 -0.00059 -0.00109 0.00191 D9 3.13616 0.00000 0.00000 0.00007 0.00008 3.13623 D10 -0.00443 0.00004 0.00024 0.00033 0.00057 -0.00386 D11 3.13747 0.00002 0.00009 0.00033 0.00042 3.13789 D12 -0.00248 -0.00004 -0.00035 -0.00033 -0.00069 -0.00316 D13 -3.12087 -0.00003 -0.00030 -0.00010 -0.00040 -3.12127 D14 -0.00035 0.00007 0.00054 0.00058 0.00112 0.00076 D15 -3.13366 0.00000 0.00004 -0.00007 -0.00003 -3.13369 D16 0.00459 0.00000 0.00007 -0.00001 0.00006 0.00465 D17 -3.13729 0.00001 0.00021 0.00000 0.00021 -3.13708 D18 3.12047 -0.00001 0.00001 -0.00026 -0.00025 3.12022 D19 -0.02141 0.00000 0.00015 -0.00025 -0.00011 -0.02152 D20 1.78979 -0.00001 0.00004 -0.00041 -0.00037 1.78943 D21 -0.32608 -0.00002 0.00009 -0.00056 -0.00047 -0.32655 D22 -2.40126 -0.00001 0.00002 -0.00035 -0.00033 -2.40159 D23 -1.32350 0.00001 0.00011 -0.00013 -0.00002 -1.32353 D24 2.84381 -0.00000 0.00016 -0.00028 -0.00012 2.84369 D25 0.76862 0.00001 0.00009 -0.00007 0.00002 0.76864 D26 0.00998 0.00003 0.00022 0.00040 0.00062 0.01060 D27 -3.08443 0.00000 0.00010 -0.00006 0.00004 -3.08439 D28 -0.00954 0.00000 0.00012 -0.00013 -0.00000 -0.00954 D29 3.14072 -0.00001 -0.00001 -0.00024 -0.00025 3.14048 D30 1.13014 0.00003 -0.00022 0.00020 -0.00002 1.13013 D31 -0.98256 0.00002 -0.00007 -0.00027 -0.00034 -0.98289 D32 -3.04526 -0.00004 -0.00013 -0.00056 -0.00069 -3.04595 D33 -3.06085 0.00002 -0.00025 0.00026 0.00001 -3.06084 D34 1.10964 0.00001 -0.00010 -0.00021 -0.00031 1.10933 D35 -0.95307 -0.00004 -0.00017 -0.00050 -0.00066 -0.95373 D36 -0.97360 0.00002 -0.00018 0.00008 -0.00010 -0.97369 D37 -3.08629 0.00001 -0.00003 -0.00039 -0.00042 -3.08671 D38 1.13419 -0.00005 -0.00009 -0.00068 -0.00077 1.13342 D39 -0.03803 -0.00001 -0.00007 0.00040 0.00032 -0.03771 D40 -3.12883 -0.00000 -0.00015 0.00036 0.00021 -3.12862 D41 2.00030 0.00001 -0.00016 0.00067 0.00051 2.00080 D42 -1.09051 0.00001 -0.00023 0.00063 0.00040 -1.09011 D43 -2.18545 0.00004 -0.00006 0.00078 0.00072 -2.18473 D44 1.00694 0.00004 -0.00013 0.00074 0.00061 1.00754 D45 0.12900 -0.00003 -0.00028 -0.00095 -0.00123 0.12776 D46 -3.01462 -0.00002 -0.00026 -0.00073 -0.00098 -3.01560 D47 -1.90237 -0.00001 -0.00032 -0.00053 -0.00086 -1.90322 D48 1.23721 -0.00001 -0.00030 -0.00031 -0.00061 1.23660 D49 2.27558 -0.00002 -0.00041 -0.00074 -0.00115 2.27443 D50 -0.86804 -0.00002 -0.00038 -0.00051 -0.00090 -0.86893 D51 -3.11178 -0.00001 0.00002 -0.00024 -0.00022 -3.11200 D52 -0.02200 0.00000 -0.00009 0.00016 0.00008 -0.02192 D53 -0.01888 -0.00001 0.00009 -0.00020 -0.00011 -0.01899 D54 3.07090 0.00000 -0.00001 0.00020 0.00019 3.07109 D55 0.04760 0.00001 -0.00030 0.00052 0.00022 0.04782 D56 -3.13340 0.00001 -0.00010 0.00057 0.00047 -3.13293 D57 -3.04435 0.00001 -0.00037 0.00047 0.00010 -3.04425 D58 0.05783 0.00001 -0.00017 0.00053 0.00036 0.05818 D59 -3.14041 -0.00001 -0.00016 0.00016 -0.00001 -3.14041 D60 -0.04536 -0.00000 0.00006 -0.00021 -0.00015 -0.04551 D61 0.05113 -0.00001 -0.00006 -0.00023 -0.00029 0.05083 D62 -3.13701 -0.00001 0.00016 -0.00060 -0.00044 -3.13745 D63 -3.11574 0.00001 0.00009 -0.00005 0.00004 -3.11570 D64 0.07299 0.00000 0.00003 0.00000 0.00003 0.07303 D65 0.07305 0.00001 -0.00014 0.00033 0.00019 0.07324 D66 -3.02139 0.00000 -0.00020 0.00038 0.00018 -3.02121 D67 -0.03441 0.00000 0.00007 -0.00003 0.00004 -0.03437 D68 3.05778 0.00000 0.00013 -0.00009 0.00005 3.05782 D69 3.07062 -0.00001 0.00029 -0.00035 -0.00006 3.07056 D70 -0.03071 -0.00001 0.00008 -0.00041 -0.00033 -0.03104 D71 0.06538 -0.00004 -0.00011 -0.00088 -0.00098 0.06439 D72 -3.12994 -0.00001 0.00004 -0.00035 -0.00031 -3.13024 D73 -3.07422 -0.00005 -0.00013 -0.00110 -0.00123 -3.07545 D74 0.01365 -0.00002 0.00001 -0.00057 -0.00056 0.01310 D75 0.00472 -0.00004 -0.00043 -0.00022 -0.00065 0.00407 D76 3.13715 -0.00002 -0.00029 -0.00010 -0.00039 3.13675 D77 -3.13087 -0.00000 -0.00007 -0.00002 -0.00009 -3.13096 D78 0.00155 0.00001 0.00007 0.00010 0.00017 0.00172 D79 -3.08620 0.00000 0.00016 -0.00026 -0.00010 -3.08630 D80 0.05538 0.00000 0.00016 -0.00033 -0.00017 0.05521 D81 0.06508 -0.00001 0.00001 -0.00039 -0.00037 0.06471 D82 -3.07653 -0.00001 0.00002 -0.00046 -0.00044 -3.07697 D83 -3.13938 -0.00000 -0.00000 -0.00006 -0.00006 -3.13944 D84 0.00688 -0.00000 0.00001 -0.00008 -0.00007 0.00681 D85 0.00223 0.00000 -0.00001 0.00001 0.00001 0.00223 D86 -3.13469 0.00000 0.00000 -0.00000 0.00000 -3.13469 D87 3.13954 0.00000 0.00000 0.00006 0.00006 3.13960 D88 -0.00086 0.00000 -0.00000 0.00006 0.00006 -0.00080 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 -0.00004 -0.00004 -0.00094 D96 3.14114 -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 -3.14093 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 0.005461 0.000006 NO RMS Displacement 0.001596 0.000004 NO Predicted change in Energy=-5.618313D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.173895 5.334594 7.728838 2 9 0 -0.349107 7.451594 1.365111 3 9 0 2.903109 10.173724 4.808842 4 8 0 2.668547 5.923002 5.014267 5 1 0 1.720200 5.727546 4.970418 6 7 0 5.256418 6.047816 1.669012 7 7 0 4.961757 8.128631 2.529309 8 7 0 4.756373 7.179013 3.486510 9 7 0 1.852310 7.721353 8.754051 10 7 0 -0.048190 9.150372 16.000772 11 6 0 5.257569 7.397479 1.465715 12 6 0 4.933940 5.950899 2.950038 13 6 0 4.376105 7.546951 4.836313 14 6 0 2.857030 7.325813 5.113922 15 6 0 1.977167 8.112047 4.077061 16 6 0 1.169475 7.415948 3.167457 17 6 0 0.429826 8.139085 2.238997 18 6 0 0.424182 9.537294 2.217820 19 6 0 1.250018 10.224962 3.097242 20 6 0 2.011493 9.507227 3.983379 21 6 0 2.501068 7.840994 6.461642 22 6 0 2.168016 7.118427 7.591761 23 6 0 1.758257 5.493124 9.362814 24 6 0 1.629235 6.843240 9.744415 25 6 0 1.271302 7.317511 11.095073 26 6 0 1.096500 6.424762 12.166196 27 6 0 0.757088 6.891323 13.429543 28 6 0 0.586947 8.269729 13.642025 29 6 0 0.761401 9.171769 12.577844 30 6 0 1.100349 8.695029 11.319377 31 6 0 0.236197 8.755399 14.943543 32 1 0 5.488242 7.852725 0.512217 33 1 0 4.819041 5.042500 3.522181 34 1 0 1.136891 6.334467 3.131538 35 1 0 -0.264395 10.039946 1.539298 36 1 0 2.500862 8.917929 6.585848 37 1 0 1.619134 4.614573 9.976777 38 1 0 1.227525 5.357965 12.026515 39 1 0 0.624829 6.195978 14.250472 40 1 0 0.630471 10.235280 12.742571 41 1 0 1.235342 9.385286 10.495581 42 1 0 4.628461 8.595385 4.973256 43 1 0 4.940118 6.937310 5.545434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165490 0.000000 3 F 5.698711 5.463166 0.000000 4 O 2.821312 4.975858 4.262142 0.000000 5 H 2.822966 4.500290 4.603681 0.969272 0.000000 6 N 6.836090 5.786610 5.693831 4.231239 4.848370 7 N 6.527934 5.478961 3.690082 4.037156 4.715073 8 N 5.297964 5.535391 3.761840 2.875869 3.677918 9 N 2.617460 7.714625 4.762664 4.229219 4.278855 10 N 9.376711 14.736993 11.619669 11.768597 11.683821 11 C 7.279509 5.607839 4.942420 4.633502 5.252104 12 C 5.552892 5.716176 5.040999 3.064935 3.802624 13 C 4.255697 5.863954 3.011711 2.363183 3.222119 14 C 3.356995 4.934442 2.864576 1.418920 1.966579 15 C 4.592214 3.633513 2.375581 2.479573 2.559290 16 C 5.113422 2.357077 3.647596 2.808346 2.530744 17 C 6.406661 1.357591 4.106214 4.198216 3.865391 18 C 7.148112 2.382274 3.641911 5.091207 4.875514 19 C 6.798598 3.639924 2.380107 4.918747 4.894549 20 C 5.609430 4.080856 1.385852 3.786967 3.917280 21 C 2.827519 5.852329 2.887043 2.408659 2.701882 22 C 1.789101 6.724439 4.197599 2.884969 3.001088 23 C 1.693448 8.499402 6.630035 4.463551 4.398812 24 C 2.575891 8.631145 6.088904 4.929636 4.903478 25 C 4.009759 9.864880 7.094888 6.393211 6.343572 26 C 4.694613 10.945666 8.452763 7.339836 7.256331 27 C 6.076906 12.127988 9.470800 8.683789 8.592949 28 C 6.789639 12.339698 9.328178 9.180326 9.107344 29 C 6.342863 11.398141 8.120851 8.449817 8.405648 30 C 5.033586 10.135801 6.915456 7.063837 7.035585 31 C 8.216358 13.653436 10.575265 10.607984 10.527744 32 H 8.330997 5.912950 5.525481 5.651811 6.212092 33 H 4.977759 6.096428 5.626344 2.761563 3.488481 34 H 4.817707 2.564454 4.546731 2.461695 2.022395 35 H 8.148374 2.595589 4.554217 6.134067 5.857302 36 H 3.775397 6.126055 2.212820 3.386380 3.660272 37 H 2.424752 9.278117 7.698072 5.238298 5.129577 38 H 4.400703 10.978824 8.837076 7.181047 7.082925 39 H 6.758202 12.982975 10.495589 9.463550 9.356211 40 H 7.178885 11.753938 8.253043 9.081639 9.050610 41 H 4.994383 9.466527 5.978468 6.639752 6.643914 42 H 4.924518 6.253251 2.344147 3.314298 4.084420 43 H 3.871426 6.761323 3.894400 2.543815 3.487412 6 7 8 9 10 6 N 0.000000 7 N 2.270843 0.000000 8 N 2.198398 1.363888 0.000000 9 N 8.036570 6.970075 6.039428 0.000000 10 N 15.593719 14.409158 13.549052 7.626858 0.000000 11 C 1.364888 1.324130 2.093451 8.051119 15.572142 12 C 1.324543 2.218175 1.351886 6.805697 14.331082 13 C 3.613053 2.450226 1.449810 4.663542 12.115712 14 C 4.388364 3.428501 2.505498 3.796900 11.414588 15 C 4.562153 3.362081 2.990533 4.694940 12.138990 16 C 4.562918 3.911081 3.608846 5.636449 13.007110 17 C 5.290962 4.541233 4.604024 6.681609 13.807160 18 C 5.985662 4.761402 5.093029 6.932496 13.796471 19 C 5.961512 4.300484 4.660886 6.215327 13.013115 20 C 5.277628 3.566358 3.633432 5.096468 12.197843 21 C 5.811776 4.647685 3.791573 2.385443 9.960331 22 C 6.764864 5.869746 4.853487 1.346889 8.930389 23 C 8.469912 7.994067 6.808955 2.311805 7.791097 24 C 8.888267 8.050819 7.003792 1.342262 6.875945 25 C 10.312318 9.362141 8.369894 2.445617 5.400585 26 C 11.297694 10.522024 9.449895 3.727618 4.841822 27 C 12.620046 11.748416 10.721051 4.873263 3.516105 28 C 13.042005 11.943673 11.032146 5.078794 2.596656 29 C 12.205199 10.940941 10.128338 4.232634 3.517432 30 C 10.835598 9.617514 8.776024 2.845064 4.841688 31 C 14.448073 13.298006 12.416947 6.480038 1.163878 32 H 2.156296 2.102849 3.136231 9.009167 16.499434 33 H 2.153182 3.245053 2.137730 6.584088 14.009989 34 H 4.380828 4.267471 3.733619 5.835060 13.226902 35 H 6.814198 5.652071 6.097924 7.868225 14.490421 36 H 6.325023 4.809834 4.209162 2.559983 9.756664 37 H 9.181666 8.887436 7.651287 3.346867 7.722821 38 H 11.134889 10.574403 9.418103 4.084726 5.639550 39 H 13.407711 12.646334 11.571468 5.834735 3.499279 40 H 12.710545 11.291976 10.584823 4.870422 3.500497 41 H 10.257489 8.884078 8.148152 2.486414 5.657717 42 H 4.219297 2.510343 2.057397 4.771305 11.991046 43 H 3.989724 3.242950 2.081190 4.521559 11.793852 11 12 13 14 15 11 C 0.000000 12 C 2.097747 0.000000 13 C 3.487155 2.533100 0.000000 14 C 4.367738 3.299445 1.559986 0.000000 15 C 4.253325 3.831873 2.578895 1.570798 0.000000 16 C 4.428180 4.045347 3.617280 2.577729 1.401534 17 C 4.945205 5.057745 4.761281 3.849406 2.402806 18 C 5.339110 5.808295 5.141562 4.381416 2.810670 19 C 5.168850 5.644516 4.468616 3.880020 2.439918 20 C 4.618082 4.717622 3.187721 2.598390 1.398743 21 C 5.723137 4.671476 2.498783 1.486093 2.456455 22 C 6.866705 5.528023 3.556934 2.580200 3.657434 23 C 8.845108 7.170650 5.617877 4.755958 5.903039 24 C 9.055874 7.607950 5.668330 4.814751 5.818061 25 C 10.422152 9.034608 6.990316 6.187792 7.098030 26 C 11.522195 9.994402 8.108163 7.324338 8.310031 27 C 12.792330 11.320358 9.347231 8.587671 9.510399 28 C 13.070503 11.772506 9.613567 8.875404 9.666753 29 C 12.117881 10.976281 8.696978 7.969276 8.652423 30 C 10.773150 9.605857 7.353827 6.593053 7.318457 31 C 14.446798 13.182495 10.988871 10.272971 11.023852 32 H 1.081489 3.141204 4.475283 5.326969 5.010291 33 H 3.157100 1.079693 2.862763 3.405384 4.219746 34 H 4.570005 3.820687 3.856019 2.805618 2.181712 35 H 6.122101 6.762631 6.214464 5.466969 3.896361 36 H 6.010571 5.286042 2.908090 2.197329 2.686581 37 H 9.665452 7.883449 6.528714 5.703558 6.867836 38 H 11.486138 9.821991 8.148878 7.369644 8.446346 39 H 13.651223 12.096624 10.223678 9.472898 10.440232 40 H 12.515216 11.522563 9.152365 8.462792 9.022903 41 H 10.083064 9.077988 6.728386 5.986114 6.585503 42 H 3.759468 3.343655 1.087037 2.183934 2.840095 43 H 4.117844 2.776531 1.092075 2.162496 3.509303 16 17 18 19 20 16 C 0.000000 17 C 1.389981 0.000000 18 C 2.440775 1.398381 0.000000 19 C 2.811045 2.400038 1.388624 0.000000 20 C 2.397534 2.723299 2.374376 1.371213 0.000000 21 C 3.578471 4.712711 5.020051 4.309016 3.026187 22 C 4.545334 5.719715 6.145821 5.540215 4.330275 23 C 6.513552 7.714572 8.317812 7.868036 6.716805 24 C 6.617835 7.710324 8.084535 7.467580 6.358654 25 C 7.928881 8.933821 9.189704 8.509936 7.477896 26 C 9.053457 10.096170 10.445576 9.834176 8.791888 27 C 10.283759 11.264650 11.524527 10.867961 9.881624 28 C 10.525438 11.404859 11.495462 10.745000 9.841248 29 C 9.581483 10.395583 10.371954 9.551428 8.691380 30 C 8.251946 9.122060 9.165421 8.364603 7.436848 31 C 11.888706 12.720961 12.751107 11.980079 11.128437 32 H 5.088499 5.352695 5.602817 5.502037 5.184027 33 H 4.367884 5.522736 6.420227 6.306854 5.294225 34 H 1.082568 2.133827 3.406014 3.892290 3.399554 35 H 3.404740 2.141213 1.089582 2.180565 3.381861 36 H 3.964080 4.877592 4.876052 3.929799 2.712858 37 H 7.376770 8.585447 9.266203 8.884859 7.746795 38 H 9.095140 10.206198 10.692177 10.169566 9.084218 39 H 11.163251 12.169192 12.489570 11.875105 10.876599 40 H 9.996097 10.712579 10.549887 9.665211 8.897231 41 H 7.588415 8.388866 8.318799 7.445851 6.559425 42 H 4.076341 5.031195 5.114253 4.193904 2.942760 43 H 4.483482 5.720099 6.182767 5.515355 4.197777 21 22 23 24 25 21 C 0.000000 22 C 1.382098 0.000000 23 C 3.805398 2.438471 0.000000 24 C 3.540085 2.236053 1.408928 0.000000 25 C 4.822348 3.621730 2.562466 1.475577 0.000000 26 C 6.043216 4.749187 3.027346 2.514748 1.405298 27 C 7.245342 6.010158 4.415380 3.787232 2.428128 28 C 7.443491 6.358535 5.233846 4.279322 2.803930 29 C 6.496563 5.572774 4.986238 3.768754 2.428350 30 C 5.127277 4.185775 3.809616 2.487840 1.406091 31 C 8.826575 7.775623 6.641057 5.712079 4.236707 32 H 6.657253 7.853855 9.890075 10.057061 11.404643 33 H 4.673864 5.281940 6.609422 7.220369 8.666650 34 H 3.901307 4.644502 6.318446 6.650669 8.025107 35 H 6.059096 7.147321 9.272115 9.007147 10.053996 36 H 1.084074 2.088266 4.471274 3.878223 4.940270 37 H 4.852193 3.501266 1.080814 2.240770 2.945751 38 H 6.225364 4.863208 2.719420 2.752343 2.170097 39 H 8.178766 6.897157 5.066346 4.661795 3.410617 40 H 6.977234 6.213667 5.931500 4.635990 3.411493 41 H 4.501063 3.800093 4.087240 2.679814 2.153225 42 H 2.703738 3.884811 6.093464 5.901637 7.097895 43 H 2.757724 3.450333 5.175162 5.348105 6.663576 26 27 28 29 30 26 C 0.000000 27 C 1.388858 0.000000 28 C 2.416944 1.405026 0.000000 29 C 2.797820 2.434306 1.405913 0.000000 30 C 2.423062 2.797139 2.416434 1.387771 0.000000 31 C 3.726345 2.457296 1.432778 2.458807 3.726256 32 H 12.535618 13.790049 14.021000 13.025447 11.694349 33 H 9.512464 10.866160 11.434022 10.748039 9.379014 34 H 9.035200 10.320042 10.701309 9.870359 8.521402 35 H 11.307190 12.342414 12.261094 11.120049 9.966005 36 H 6.271236 7.347384 7.339814 6.244532 4.941398 37 H 2.888509 4.224726 5.278221 5.316888 4.326873 38 H 1.083852 2.130959 3.390956 3.881538 3.413534 39 H 2.149191 1.083938 2.161501 3.416383 3.881069 40 H 3.881937 3.416140 2.162014 1.084128 2.149102 41 H 3.402196 3.880298 3.400734 2.146166 1.083198 42 H 8.302092 9.455165 9.570132 8.550797 7.261594 43 H 7.672717 8.925190 9.288714 8.479933 7.153447 31 32 33 34 35 31 C 0.000000 32 H 15.383822 0.000000 33 H 12.854400 4.171939 0.000000 34 H 12.091139 5.300963 3.921736 0.000000 35 H 13.474956 6.239524 7.399163 4.269590 0.000000 36 H 8.660612 6.851868 5.457010 4.524041 5.862869 37 H 6.612694 10.725369 7.216949 7.074454 10.206538 38 H 4.586321 12.528232 9.237002 8.948877 11.581385 39 H 2.679929 14.667558 11.576621 11.131581 13.309423 40 H 2.681376 13.373708 11.380891 10.384833 11.240652 41 H 4.602110 10.959173 8.962757 7.971595 9.104548 42 H 10.896064 4.603438 3.842516 4.549147 6.149704 43 H 10.665682 5.145066 2.774621 4.544761 7.263775 36 37 38 39 40 36 H 0.000000 37 H 5.549299 0.000000 38 H 6.625375 2.215268 0.000000 39 H 8.347154 4.664113 2.451835 0.000000 40 H 6.568030 6.341878 4.965623 4.311584 0.000000 41 H 4.135938 4.814163 4.308496 4.964234 2.477361 42 H 2.689082 7.066692 8.473235 10.385228 8.890187 43 H 3.309876 6.005068 7.634270 9.744176 9.013791 41 42 43 41 H 0.000000 42 H 6.529416 0.000000 43 H 6.649955 1.781496 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): 0.3099945 0.0578070 0.0546133 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 2787.7041226188 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-59935.chk" B after Tr= -0.000966 0.000180 -0.000165 Rot= 1.000000 -0.000001 -0.000013 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 2502. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2929 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2502. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 944 576. Error on total polarization charges = 0.01041 SCF Done: E(RB3LYP) = -1754.75209928 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 0.000003520 0.000002191 0.000042196 2 9 0.000003836 0.000000050 -0.000015769 3 9 -0.000003556 0.000000777 0.000000364 4 8 0.000021013 0.000015987 -0.000037432 5 1 -0.000024569 0.000006539 -0.000029343 6 7 0.000018142 0.000042187 -0.000005825 7 7 0.000012122 -0.000059757 -0.000025006 8 7 0.000002090 -0.000016803 0.000035720 9 7 0.000007071 0.000006791 0.000016156 10 7 -0.000024319 -0.000006855 -0.000014548 11 6 -0.000005788 0.000044699 -0.000082193 12 6 -0.000029532 0.000003508 0.000059006 13 6 -0.000018955 -0.000020177 0.000011766 14 6 -0.000026041 0.000021535 0.000007601 15 6 0.000030777 -0.000040800 0.000024588 16 6 0.000011583 0.000003845 0.000009952 17 6 -0.000019373 0.000038074 0.000013367 18 6 0.000000827 -0.000051342 -0.000000387 19 6 -0.000005477 0.000044802 -0.000002453 20 6 0.000022625 -0.000010701 -0.000000637 21 6 -0.000003049 0.000005656 -0.000009544 22 6 -0.000008504 -0.000018190 0.000007846 23 6 0.000009239 -0.000007728 -0.000031151 24 6 -0.000013067 0.000020712 0.000021647 25 6 0.000003631 0.000009830 -0.000010123 26 6 0.000005295 0.000006552 -0.000019521 27 6 -0.000005183 0.000021639 0.000001272 28 6 -0.000018992 -0.000013702 -0.000014390 29 6 -0.000005103 -0.000005220 0.000014273 30 6 0.000010644 -0.000026494 -0.000013841 31 6 0.000050211 0.000014690 0.000036179 32 1 0.000005871 0.000001164 -0.000013450 33 1 -0.000005197 -0.000006488 0.000009521 34 1 -0.000006326 -0.000012183 0.000003998 35 1 -0.000006074 0.000004036 -0.000005537 36 1 0.000003070 0.000003608 0.000009215 37 1 -0.000003812 -0.000008974 0.000001982 38 1 0.000000163 -0.000010120 -0.000004341 39 1 -0.000001446 -0.000001768 0.000003567 40 1 0.000000454 0.000000877 0.000003676 41 1 0.000002719 0.000003298 -0.000005306 42 1 0.000001823 0.000003907 -0.000000043 43 1 0.000007637 -0.000009653 0.000006947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082193 RMS 0.000020129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078938 RMS 0.000017212 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= -4.26D-07 DEPred=-5.62D-07 R= 7.58D-01 Trust test= 7.58D-01 RLast= 4.93D-03 DXMaxT set to 1.35D-01 ITU= 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00235 0.00777 0.00906 0.01076 0.01087 Eigenvalues --- 0.01158 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 0.02186 0.02241 0.02277 0.02288 Eigenvalues --- 0.02397 0.02411 0.02445 0.02464 0.03453 Eigenvalues --- 0.04418 0.05422 0.05682 0.06693 0.07379 Eigenvalues --- 0.07809 0.08261 0.09400 0.12143 0.12962 Eigenvalues --- 0.15756 0.15857 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16006 0.16009 0.16068 Eigenvalues --- 0.16258 0.17741 0.20237 0.21770 0.22029 Eigenvalues --- 0.22337 0.22818 0.23071 0.23570 0.23671 Eigenvalues --- 0.23876 0.24030 0.24468 0.24783 0.24917 Eigenvalues --- 0.24999 0.25007 0.25101 0.25423 0.25776 Eigenvalues --- 0.26093 0.27019 0.29682 0.32340 0.33101 Eigenvalues --- 0.34271 0.34418 0.34996 0.35095 0.35267 Eigenvalues --- 0.35374 0.35386 0.35401 0.35543 0.35635 Eigenvalues --- 0.35862 0.35891 0.36068 0.36657 0.37508 Eigenvalues --- 0.38726 0.39820 0.40614 0.41162 0.41886 Eigenvalues --- 0.42431 0.43063 0.43674 0.44723 0.44913 Eigenvalues --- 0.45448 0.45850 0.46063 0.46165 0.47403 Eigenvalues --- 0.48177 0.49274 0.50315 0.50481 0.51361 Eigenvalues --- 0.52398 0.52966 0.53173 0.54596 0.54948 Eigenvalues --- 0.58771 0.64070 1.25545 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-3.05896858D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09556 0.08373 -0.14551 -0.02939 0.00059 RFO-DIIS coefs: -0.00178 -0.00320 Iteration 1 RMS(Cart)= 0.00040592 RMS(Int)= 0.00000016 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 3.38091 0.00000 0.00005 -0.00008 -0.00002 3.38089 R2 3.20015 -0.00002 0.00001 -0.00013 -0.00011 3.20004 R3 2.56548 0.00001 -0.00003 0.00006 0.00003 2.56550 R4 2.61888 -0.00000 -0.00004 0.00008 0.00004 2.61892 R5 1.83166 0.00002 -0.00004 0.00003 -0.00001 1.83165 R6 2.68137 -0.00002 0.00014 -0.00013 0.00001 2.68139 R7 2.57927 -0.00000 0.00003 -0.00001 0.00002 2.57928 R8 2.50302 0.00007 -0.00005 0.00013 0.00008 2.50310 R9 2.57738 0.00004 -0.00002 0.00007 0.00006 2.57743 R10 2.50224 0.00000 -0.00002 0.00001 -0.00001 2.50224 R11 2.55469 -0.00003 0.00002 -0.00008 -0.00006 2.55464 R12 2.73974 0.00002 -0.00002 0.00006 0.00004 2.73978 R13 2.54525 0.00001 -0.00002 0.00005 0.00003 2.54528 R14 2.53651 -0.00001 0.00004 -0.00006 -0.00002 2.53649 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 2.04032 0.00001 -0.00002 0.00003 0.00001 2.04034 R18 2.94795 -0.00001 -0.00000 0.00002 0.00002 2.94797 R19 2.05420 0.00001 -0.00000 0.00001 0.00000 2.05420 R20 2.06372 0.00001 -0.00002 0.00004 0.00001 2.06374 R21 2.96838 -0.00005 -0.00005 -0.00018 -0.00024 2.96814 R22 2.80831 0.00003 0.00001 0.00004 0.00005 2.80835 R23 2.64852 -0.00000 -0.00003 0.00001 -0.00003 2.64849 R24 2.64324 0.00001 0.00005 0.00000 0.00005 2.64329 R25 2.62668 0.00001 0.00001 0.00001 0.00001 2.62670 R26 2.04576 0.00001 -0.00001 0.00003 0.00003 2.04578 R27 2.64256 -0.00003 0.00006 -0.00012 -0.00005 2.64250 R28 2.62412 0.00002 -0.00004 0.00012 0.00007 2.62419 R29 2.05901 0.00001 -0.00001 0.00003 0.00002 2.05903 R30 2.59122 0.00003 -0.00007 0.00010 0.00003 2.59125 R31 2.61179 0.00003 -0.00001 0.00001 -0.00000 2.61178 R32 2.04860 0.00000 -0.00000 0.00001 0.00001 2.04861 R33 2.66249 0.00001 -0.00004 0.00009 0.00005 2.66254 R34 2.04244 0.00001 -0.00001 0.00003 0.00001 2.04246 R35 2.78844 -0.00003 0.00003 -0.00008 -0.00004 2.78839 R36 2.65563 -0.00001 0.00001 -0.00003 -0.00002 2.65561 R37 2.65713 -0.00002 0.00002 -0.00005 -0.00004 2.65709 R38 2.62456 0.00001 -0.00000 0.00004 0.00004 2.62460 R39 2.04818 0.00001 -0.00002 0.00003 0.00000 2.04819 R40 2.65511 -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 2.65679 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 2.04870 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 1.90976 -0.00002 0.00002 -0.00010 -0.00008 1.90967 A3 1.78914 0.00005 -0.00008 0.00020 0.00012 1.78926 A4 1.78535 0.00006 -0.00009 0.00026 0.00017 1.78552 A5 1.91158 -0.00003 0.00004 -0.00011 -0.00008 1.91151 A6 2.11321 0.00003 -0.00004 0.00015 0.00011 2.11332 A7 2.25810 -0.00001 0.00001 -0.00004 -0.00004 2.25807 A8 1.96364 0.00000 0.00002 -0.00001 0.00002 1.96365 A9 2.01107 -0.00007 0.00011 -0.00029 -0.00019 2.01088 A10 2.15047 0.00003 -0.00005 0.00012 0.00007 2.15053 A11 2.12163 0.00004 -0.00006 0.00017 0.00012 2.12174 A12 1.92762 -0.00001 0.00003 -0.00005 -0.00002 1.92760 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 1.96613 -0.00001 0.00001 -0.00001 0.00000 1.96613 A16 1.87672 0.00000 0.00001 -0.00004 -0.00003 1.87669 A17 1.90436 0.00000 0.00002 -0.00001 0.00001 1.90436 A18 1.91810 -0.00000 0.00002 0.00001 0.00003 1.91813 A19 1.88413 0.00000 -0.00001 0.00003 0.00002 1.88414 A20 1.91423 -0.00000 -0.00005 0.00002 -0.00003 1.91419 A21 1.83071 -0.00000 -0.00001 -0.00007 -0.00008 1.83063 A22 1.95420 -0.00004 0.00009 -0.00028 -0.00019 1.95401 A23 1.95477 0.00004 -0.00011 0.00016 0.00006 1.95483 A24 1.93588 0.00002 0.00002 0.00008 0.00009 1.93598 A25 1.92356 -0.00002 -0.00003 0.00002 -0.00001 1.92355 A26 1.86600 0.00001 0.00004 0.00009 0.00013 1.86613 A27 2.09740 -0.00003 0.00009 -0.00012 -0.00003 2.09737 A28 2.12907 0.00003 -0.00007 0.00018 0.00011 2.12917 A29 2.05565 0.00000 -0.00002 -0.00004 -0.00007 2.05558 A30 2.07348 0.00000 0.00006 -0.00003 0.00004 2.07352 A31 2.13536 -0.00000 -0.00002 0.00003 0.00000 2.13537 A32 2.07322 -0.00000 -0.00003 0.00000 -0.00003 2.07318 A33 2.06216 0.00000 -0.00002 0.00002 -0.00000 2.06216 A34 2.08780 -0.00001 0.00006 -0.00003 0.00003 2.08783 A35 2.13229 0.00000 -0.00005 0.00003 -0.00002 2.13227 A36 2.07506 0.00001 -0.00005 0.00013 0.00008 2.07514 A37 2.06377 -0.00001 0.00001 -0.00009 -0.00009 2.06369 A38 2.14333 -0.00000 0.00004 -0.00004 0.00001 2.14334 A39 2.07182 -0.00002 0.00011 -0.00024 -0.00014 2.07168 A40 2.04384 0.00000 -0.00000 -0.00005 -0.00005 2.04379 A41 2.08343 -0.00000 0.00005 -0.00010 -0.00005 2.08339 A42 2.15526 -0.00000 -0.00005 0.00016 0.00010 2.15536 A43 2.23703 0.00008 0.00002 0.00009 0.00011 2.23714 A44 2.03570 -0.00003 -0.00002 -0.00002 -0.00004 2.03566 A45 2.01046 -0.00005 0.00000 -0.00007 -0.00007 2.01039 A46 1.96165 -0.00001 -0.00002 0.00000 -0.00002 1.96163 A47 2.19336 0.00005 0.00001 0.00005 0.00006 2.19343 A48 2.12712 -0.00004 0.00001 -0.00005 -0.00004 2.12708 A49 1.95359 0.00000 0.00001 0.00001 0.00003 1.95362 A50 2.09856 -0.00000 -0.00001 -0.00002 -0.00003 2.09853 A51 2.23101 0.00000 -0.00000 0.00001 0.00000 2.23102 A52 1.99527 -0.00000 -0.00001 -0.00003 -0.00004 1.99523 A53 2.10066 -0.00001 0.00001 -0.00001 0.00000 2.10066 A54 2.18723 0.00001 0.00000 0.00004 0.00004 2.18726 A55 2.12194 -0.00000 -0.00000 0.00000 0.00000 2.12195 A56 2.08334 -0.00000 0.00000 -0.00001 -0.00001 2.08332 A57 2.07791 0.00000 -0.00000 0.00001 0.00001 2.07792 A58 2.10635 -0.00000 0.00000 -0.00001 -0.00001 2.10634 A59 2.10832 -0.00000 0.00001 -0.00001 0.00001 2.10833 A60 2.06851 0.00000 -0.00002 0.00002 0.00000 2.06851 A61 2.09062 0.00001 -0.00002 0.00002 0.00001 2.09062 A62 2.09813 -0.00000 -0.00000 0.00000 -0.00000 2.09813 A63 2.09443 -0.00000 0.00002 -0.00003 -0.00001 2.09443 A64 2.09434 -0.00001 0.00002 -0.00003 -0.00001 2.09433 A65 2.09390 0.00001 -0.00001 0.00002 0.00001 2.09390 A66 2.09495 0.00000 -0.00001 0.00001 0.00000 2.09495 A67 2.09013 0.00000 -0.00002 0.00001 -0.00000 2.09013 A68 2.09371 -0.00000 0.00002 -0.00003 -0.00001 2.09370 A69 2.09934 0.00000 -0.00001 0.00001 0.00001 2.09935 A70 2.10703 -0.00000 0.00001 -0.00001 0.00000 2.10703 A71 2.08039 -0.00000 0.00001 -0.00000 0.00000 2.08039 A72 2.09577 0.00000 -0.00001 0.00001 -0.00000 2.09576 A73 3.14196 -0.00000 -0.00008 0.00006 -0.00002 3.14194 A74 3.14218 -0.00005 -0.00007 -0.00156 -0.00163 3.14056 D1 -0.00696 0.00001 0.00016 0.00002 0.00017 -0.00678 D2 3.08592 -0.00000 0.00013 0.00002 0.00015 3.08607 D3 0.00162 -0.00000 -0.00020 0.00009 -0.00011 0.00151 D4 3.13721 -0.00000 -0.00005 -0.00004 -0.00009 3.13713 D5 -2.91358 0.00002 0.00048 0.00054 0.00102 -2.91256 D6 -0.81267 0.00001 0.00054 0.00044 0.00098 -0.81169 D7 1.28325 0.00002 0.00058 0.00047 0.00105 1.28430 D8 0.00191 0.00001 0.00020 -0.00019 0.00001 0.00192 D9 3.13623 -0.00000 0.00001 -0.00001 -0.00000 3.13623 D10 -0.00386 -0.00001 -0.00009 0.00000 -0.00009 -0.00395 D11 3.13789 -0.00000 -0.00001 0.00003 0.00002 3.13790 D12 -0.00316 0.00000 0.00015 -0.00028 -0.00013 -0.00329 D13 -3.12127 0.00000 0.00015 -0.00010 0.00005 -3.12122 D14 0.00076 -0.00001 -0.00022 0.00029 0.00007 0.00084 D15 -3.13369 0.00000 -0.00003 0.00012 0.00009 -3.13360 D16 0.00465 0.00000 -0.00003 0.00018 0.00014 0.00480 D17 -3.13708 -0.00000 -0.00011 0.00015 0.00004 -3.13704 D18 3.12022 0.00000 -0.00004 -0.00001 -0.00005 3.12017 D19 -0.02152 -0.00000 -0.00012 -0.00004 -0.00015 -0.02167 D20 1.78943 -0.00001 -0.00007 -0.00024 -0.00031 1.78912 D21 -0.32655 -0.00000 -0.00011 -0.00022 -0.00033 -0.32688 D22 -2.40159 -0.00000 -0.00006 -0.00021 -0.00028 -2.40187 D23 -1.32353 -0.00000 -0.00006 -0.00003 -0.00009 -1.32362 D24 2.84369 0.00000 -0.00011 -0.00000 -0.00011 2.84357 D25 0.76864 0.00000 -0.00006 -0.00000 -0.00006 0.76858 D26 0.01060 -0.00001 -0.00007 -0.00012 -0.00019 0.01041 D27 -3.08439 -0.00000 -0.00004 -0.00013 -0.00018 -3.08457 D28 -0.00954 0.00000 -0.00008 0.00019 0.00011 -0.00943 D29 3.14048 0.00000 -0.00002 0.00012 0.00010 3.14057 D30 1.13013 -0.00003 0.00016 -0.00013 0.00002 1.13015 D31 -0.98289 0.00002 0.00005 0.00020 0.00025 -0.98264 D32 -3.04595 0.00001 0.00001 0.00003 0.00004 -3.04592 D33 -3.06084 -0.00003 0.00020 -0.00019 0.00001 -3.06083 D34 1.10933 0.00002 0.00009 0.00015 0.00024 1.10957 D35 -0.95373 0.00001 0.00005 -0.00002 0.00002 -0.95370 D36 -0.97369 -0.00003 0.00014 -0.00014 0.00000 -0.97369 D37 -3.08671 0.00002 0.00003 0.00020 0.00023 -3.08648 D38 1.13342 0.00001 -0.00001 0.00002 0.00001 1.13343 D39 -0.03771 0.00002 -0.00008 0.00042 0.00034 -0.03737 D40 -3.12862 0.00002 -0.00005 0.00019 0.00014 -3.12849 D41 2.00080 0.00000 -0.00002 0.00020 0.00018 2.00098 D42 -1.09011 0.00000 0.00001 -0.00003 -0.00003 -1.09014 D43 -2.18473 -0.00001 -0.00002 0.00033 0.00030 -2.18442 D44 1.00754 -0.00001 0.00000 0.00010 0.00010 1.00764 D45 0.12776 0.00002 0.00007 0.00010 0.00017 0.12793 D46 -3.01560 0.00001 0.00007 -0.00006 0.00001 -3.01559 D47 -1.90322 0.00001 0.00017 0.00008 0.00024 -1.90298 D48 1.23660 0.00001 0.00016 -0.00008 0.00008 1.23668 D49 2.27443 -0.00000 0.00014 -0.00009 0.00005 2.27448 D50 -0.86893 -0.00001 0.00013 -0.00024 -0.00011 -0.86904 D51 -3.11200 -0.00000 -0.00004 -0.00014 -0.00018 -3.11218 D52 -0.02192 -0.00000 0.00004 -0.00007 -0.00003 -0.02195 D53 -0.01899 -0.00000 -0.00007 0.00009 0.00002 -0.01897 D54 3.07109 0.00000 0.00001 0.00016 0.00017 3.07126 D55 0.04782 -0.00000 0.00023 -0.00021 0.00002 0.04784 D56 -3.13293 0.00000 0.00010 0.00021 0.00031 -3.13262 D57 -3.04425 -0.00000 0.00025 -0.00043 -0.00018 -3.04443 D58 0.05818 0.00000 0.00013 -0.00002 0.00011 0.05829 D59 -3.14041 -0.00001 0.00010 -0.00034 -0.00024 -3.14065 D60 -0.04551 -0.00000 -0.00005 -0.00003 -0.00008 -0.04558 D61 0.05083 -0.00001 0.00003 -0.00041 -0.00038 0.05045 D62 -3.13745 -0.00000 -0.00012 -0.00010 -0.00022 -3.13767 D63 -3.11570 0.00001 -0.00005 0.00022 0.00017 -3.11553 D64 0.07303 0.00001 -0.00001 0.00018 0.00017 0.07320 D65 0.07324 -0.00000 0.00010 -0.00009 0.00001 0.07325 D66 -3.02121 -0.00000 0.00015 -0.00014 0.00001 -3.02121 D67 -0.03437 0.00000 -0.00005 0.00016 0.00011 -0.03425 D68 3.05782 0.00000 -0.00010 0.00021 0.00011 3.05794 D69 3.07056 0.00000 -0.00020 0.00032 0.00012 3.07067 D70 -0.03104 -0.00000 -0.00007 -0.00011 -0.00018 -0.03122 D71 0.06439 0.00001 -0.00004 -0.00009 -0.00013 0.06426 D72 -3.13024 0.00000 -0.00007 -0.00009 -0.00016 -3.13040 D73 -3.07545 0.00001 -0.00003 0.00006 0.00003 -3.07542 D74 0.01310 0.00001 -0.00006 0.00007 0.00001 0.01311 D75 0.00407 0.00000 0.00021 -0.00018 0.00003 0.00410 D76 3.13675 0.00000 0.00014 -0.00010 0.00004 3.13679 D77 -3.13096 -0.00000 0.00004 -0.00004 0.00000 -3.13096 D78 0.00172 0.00000 -0.00002 0.00003 0.00001 0.00173 D79 -3.08630 -0.00000 -0.00012 -0.00015 -0.00027 -3.08657 D80 0.05521 -0.00000 -0.00013 -0.00012 -0.00026 0.05495 D81 0.06471 -0.00000 -0.00006 -0.00023 -0.00029 0.06442 D82 -3.07697 -0.00000 -0.00007 -0.00020 -0.00027 -3.07724 D83 -3.13944 0.00000 -0.00000 0.00001 0.00001 -3.13944 D84 0.00681 0.00000 -0.00001 -0.00001 -0.00002 0.00679 D85 0.00223 -0.00000 0.00000 -0.00001 -0.00001 0.00223 D86 -3.13469 -0.00000 -0.00000 -0.00003 -0.00004 -3.13473 D87 3.13960 -0.00000 0.00000 -0.00001 -0.00001 3.13958 D88 -0.00080 -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 3.14072 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 3.14114 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 -3.14093 -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 0.002513 0.000006 NO RMS Displacement 0.000406 0.000004 NO Predicted change in Energy=-1.529461D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.173895 5.334472 7.728975 2 9 0 -0.349193 7.451215 1.365330 3 9 0 2.903107 10.173785 4.808636 4 8 0 2.668527 5.923052 5.013966 5 1 0 1.720195 5.727776 4.969088 6 7 0 5.256512 6.048209 1.668882 7 7 0 4.961739 8.128804 2.529334 8 7 0 4.756493 7.179131 3.486552 9 7 0 1.852546 7.721255 8.754158 10 7 0 -0.049342 9.150487 16.000469 11 6 0 5.257605 7.397883 1.465599 12 6 0 4.934028 5.951108 2.949935 13 6 0 4.376177 7.546862 4.836420 14 6 0 2.857048 7.325846 5.113895 15 6 0 1.977289 8.111974 4.077054 16 6 0 1.169467 7.415811 3.167636 17 6 0 0.429650 8.138837 2.239213 18 6 0 0.423911 9.537016 2.217973 19 6 0 1.249800 10.224896 3.097241 20 6 0 2.011515 9.507173 3.983206 21 6 0 2.501057 7.840867 6.461695 22 6 0 2.168093 7.118288 7.591829 23 6 0 1.758183 5.493040 9.362868 24 6 0 1.629312 6.843185 9.744511 25 6 0 1.271405 7.317504 11.095134 26 6 0 1.096122 6.424765 12.166174 27 6 0 0.756724 6.891403 13.429520 28 6 0 0.587107 8.269851 13.642060 29 6 0 0.762018 9.171873 12.577940 30 6 0 1.100953 8.695057 11.319480 31 6 0 0.236446 8.755602 14.943583 32 1 0 5.488262 7.853220 0.512127 33 1 0 4.819188 5.042663 3.522032 34 1 0 1.136777 6.334315 3.131891 35 1 0 -0.264821 10.039513 1.539478 36 1 0 2.500904 8.917795 6.586003 37 1 0 1.618924 4.614478 9.976799 38 1 0 1.226726 5.357920 12.026445 39 1 0 0.624090 6.196069 14.250396 40 1 0 0.631478 10.235421 12.742709 41 1 0 1.236310 9.385308 10.495730 42 1 0 4.628678 8.595235 4.973560 43 1 0 4.940095 6.937037 5.545472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165372 0.000000 3 F 5.699042 5.463168 0.000000 4 O 2.821766 4.975386 4.262150 0.000000 5 H 2.824449 4.498853 4.603479 0.969268 0.000000 6 N 6.836423 5.786579 5.693588 4.231184 4.847636 7 N 6.528142 5.479054 3.689869 4.037024 4.714334 8 N 5.298182 5.535489 3.761768 2.875818 3.677424 9 N 2.617441 7.714620 4.762954 4.229468 4.279981 10 N 9.376692 14.736510 11.619863 11.768874 11.684930 11 C 7.279891 5.607948 4.942184 4.633504 5.251377 12 C 5.553179 5.716093 5.040874 3.064882 3.802049 13 C 4.255771 5.864020 3.011882 2.363123 3.221943 14 C 3.357218 4.934312 2.864623 1.418928 1.966528 15 C 4.592353 3.633534 2.375587 2.479314 2.558559 16 C 5.113381 2.357094 3.647575 2.807925 2.529425 17 C 6.406586 1.357605 4.106207 4.197801 3.864057 18 C 7.148074 2.382280 3.641898 5.090837 4.874351 19 C 6.798762 3.640000 2.380107 4.918586 4.893789 20 C 5.609687 4.080831 1.385873 3.786827 3.916717 21 C 2.827552 5.852238 2.887344 2.408730 2.702365 22 C 1.789090 6.724348 4.197913 2.885204 3.002151 23 C 1.693389 8.499182 6.630328 4.463920 4.400210 24 C 2.575883 8.631040 6.089197 4.929977 4.904800 25 C 4.009729 9.864751 7.095129 6.393516 6.344848 26 C 4.694578 10.945353 8.453029 7.340180 7.257638 27 C 6.076892 12.127700 9.471042 8.684137 8.594255 28 C 6.789619 12.339568 9.328355 9.180620 9.108594 29 C 6.342831 11.398161 8.120971 8.450048 8.406815 30 C 5.033534 10.135836 6.915597 7.064050 7.036739 31 C 8.216350 13.653328 10.575419 10.608282 10.528998 32 H 8.331387 5.913158 5.525218 5.651815 6.211307 33 H 4.978062 6.096281 5.626289 2.761575 3.488139 34 H 4.817518 2.564432 4.546749 2.461220 2.020781 35 H 8.148290 2.595522 4.554250 6.133666 5.856073 36 H 3.775385 6.126119 2.213212 3.386427 3.660621 37 H 2.424685 9.277821 7.698372 5.238677 5.130971 38 H 4.400674 10.978378 8.837396 7.181436 7.084250 39 H 6.758193 12.982588 10.495855 9.463926 9.357533 40 H 7.178850 11.754075 8.253097 9.081826 9.051705 41 H 4.994324 9.466718 5.978541 6.639894 6.644958 42 H 4.924515 6.253583 2.344486 3.314270 4.084313 43 H 3.871404 6.761252 3.894712 2.543754 3.487447 6 7 8 9 10 6 N 0.000000 7 N 2.270715 0.000000 8 N 2.198392 1.363918 0.000000 9 N 8.036617 6.970052 6.039411 0.000000 10 N 15.593928 14.409242 13.549185 7.626854 0.000000 11 C 1.364898 1.324127 2.093613 8.051217 15.572339 12 C 1.324584 2.218115 1.351857 6.805729 14.331309 13 C 3.613066 2.450345 1.449831 4.663453 12.115808 14 C 4.388382 3.428472 2.505526 3.796958 11.414636 15 C 4.561987 3.361944 2.990462 4.695053 12.138927 16 C 4.562952 3.911153 3.608944 5.636410 13.006775 17 C 5.290993 4.541377 4.604179 6.681581 13.806702 18 C 5.985592 4.761501 5.093150 6.932511 13.796034 19 C 5.961431 4.300536 4.661024 6.215484 13.012894 20 C 5.277360 3.566156 3.633366 5.096741 12.197908 21 C 5.811816 4.647723 3.791617 2.385427 9.960313 22 C 6.764961 5.869793 4.853537 1.346903 8.930402 23 C 8.470179 7.994199 6.809101 2.311790 7.791137 24 C 8.888439 8.050880 7.003869 1.342251 6.875938 25 C 10.312439 9.362142 8.369917 2.445589 5.400603 26 C 11.297954 10.522140 9.450038 3.727588 4.841845 27 C 12.620288 11.748505 10.721173 4.873242 3.516103 28 C 13.042087 11.943617 11.032126 5.078767 2.596667 29 C 12.205134 10.940756 10.128188 4.232594 3.517452 30 C 10.835521 9.617327 8.775862 2.845005 4.841720 31 C 14.448139 13.297927 12.416910 6.480018 1.163879 32 H 2.156353 2.102925 3.136413 9.009269 16.499596 33 H 2.153262 3.245001 2.137681 6.584145 14.010289 34 H 4.381149 4.267740 3.733878 5.834880 13.226413 35 H 6.814131 5.652217 6.098072 7.868239 14.489895 36 H 6.325028 4.809863 4.209184 2.559878 9.756540 37 H 9.182000 8.887612 7.651476 3.346863 7.722893 38 H 11.135295 10.574651 9.418378 4.084711 5.639572 39 H 13.408045 12.646500 11.571668 5.834717 3.499264 40 H 12.710363 11.291680 10.584569 4.870378 3.500514 41 H 10.257266 8.883755 8.147851 2.486341 5.657755 42 H 4.219290 2.510524 2.057396 4.771129 11.991034 43 H 3.989747 3.243126 2.081218 4.521462 11.794100 11 12 13 14 15 11 C 0.000000 12 C 2.097883 0.000000 13 C 3.487341 2.533072 0.000000 14 C 4.367828 3.299465 1.559997 0.000000 15 C 4.253246 3.831716 2.578886 1.570673 0.000000 16 C 4.428332 4.045326 3.617319 2.577585 1.401521 17 C 4.945366 5.057738 4.761407 3.849288 2.402825 18 C 5.339153 5.808241 5.141730 4.381301 2.810678 19 C 5.168825 5.644510 4.468875 3.880030 2.440023 20 C 4.617851 4.717449 3.187855 2.598379 1.398770 21 C 5.723265 4.671508 2.498806 1.486117 2.456490 22 C 6.866874 5.528099 3.556907 2.580290 3.657521 23 C 8.845407 7.170880 5.617900 4.756096 5.903105 24 C 9.056080 7.608101 5.668314 4.814863 5.818160 25 C 10.422293 9.034716 6.990258 6.187856 7.098091 26 C 11.522465 9.994645 8.108215 7.324442 8.310053 27 C 12.792570 11.320588 9.347268 8.587766 9.510425 28 C 13.070581 11.772588 9.613483 8.875437 9.666792 29 C 12.117816 10.976223 8.696777 7.969250 8.652475 30 C 10.773086 9.605779 7.353605 6.593018 7.318516 31 C 14.446851 13.182566 10.988775 10.273000 11.023894 32 H 1.081500 3.141356 4.475500 5.327070 5.010248 33 H 3.157243 1.079701 2.862671 3.405428 4.219610 34 H 4.570441 3.820873 3.856086 2.805496 2.181712 35 H 6.122162 6.762580 6.214660 5.466856 3.896377 36 H 6.010663 5.286049 2.908117 2.197327 2.686697 37 H 9.665809 7.883737 6.528768 5.703710 6.867889 38 H 11.486553 9.822372 8.149047 7.369806 8.446359 39 H 13.651551 12.096941 10.223783 9.473022 10.440245 40 H 12.515026 11.522400 9.152078 8.462718 9.022960 41 H 10.082854 9.077767 6.728034 5.986011 6.585577 42 H 3.759653 3.343606 1.087038 2.183967 2.840268 43 H 4.118076 2.776491 1.092082 2.162525 3.509266 16 17 18 19 20 16 C 0.000000 17 C 1.389988 0.000000 18 C 2.440742 1.398352 0.000000 19 C 2.811115 2.400104 1.388663 0.000000 20 C 2.397497 2.723261 2.374326 1.371229 0.000000 21 C 3.578355 4.712629 5.020023 4.309152 3.026407 22 C 4.545245 5.719633 6.145791 5.540361 4.330526 23 C 6.513411 7.714383 8.317664 7.868100 6.717009 24 C 6.617752 7.710214 8.084460 7.467677 6.358896 25 C 7.928763 8.933671 9.189585 8.509976 7.478097 26 C 9.053244 10.095879 10.445318 9.834132 8.792050 27 C 10.283560 11.264370 11.524271 10.867902 9.881781 28 C 10.525307 11.404687 11.495308 10.744979 9.841411 29 C 9.581419 10.395523 10.371912 9.551463 8.691555 30 C 8.251891 9.122021 9.165408 8.364674 7.437040 31 C 11.888587 12.720800 12.750957 11.980048 11.128594 32 H 5.088717 5.352939 5.602921 5.502019 5.183793 33 H 4.367824 5.522678 6.420143 6.306862 5.294106 34 H 1.082581 2.133824 3.405983 3.892377 3.399549 35 H 3.404687 2.141142 1.089592 2.180612 3.381848 36 H 3.964077 4.877648 4.876168 3.930042 2.713194 37 H 7.376596 8.585203 9.266003 8.884895 7.746983 38 H 9.094872 10.205819 10.691842 10.169497 9.084376 39 H 11.163009 12.168840 12.489243 11.875008 10.876743 40 H 9.996082 10.712601 10.549925 9.665273 8.897401 41 H 7.588435 8.388949 8.318911 7.445988 6.559632 42 H 4.076584 5.031579 5.114712 4.194422 2.943123 43 H 4.483409 5.720121 6.182884 5.515625 4.197958 21 22 23 24 25 21 C 0.000000 22 C 1.382096 0.000000 23 C 3.805385 2.438449 0.000000 24 C 3.540083 2.236069 1.408954 0.000000 25 C 4.822314 3.621724 2.562492 1.475553 0.000000 26 C 6.043200 4.749181 3.027369 2.514720 1.405287 27 C 7.245327 6.010164 4.415427 3.787218 2.428130 28 C 7.443445 6.358531 5.233888 4.279306 2.803937 29 C 6.496483 5.572752 4.986266 3.768728 2.428348 30 C 5.127183 4.185734 3.809618 2.487794 1.406072 31 C 8.826530 7.775625 6.641113 5.712072 4.236724 32 H 6.657394 7.854032 9.890376 10.057265 11.404775 33 H 4.673895 5.282024 6.609687 7.220557 8.666807 34 H 3.901097 4.644273 6.318145 6.650435 8.024838 35 H 6.059072 7.147278 9.271914 9.007043 10.053849 36 H 1.084079 2.088224 4.471193 3.878126 4.940128 37 H 4.852185 3.501247 1.080822 2.240803 2.945809 38 H 6.225383 4.863218 2.719439 2.752328 2.170093 39 H 8.178767 6.897169 5.066394 4.661784 3.410617 40 H 6.977131 6.213636 5.931523 4.635961 3.411488 41 H 4.500924 3.800032 4.087233 2.679770 2.153214 42 H 2.703773 3.884738 6.093388 5.901513 7.097714 43 H 2.757767 3.450279 5.175152 5.348086 6.663542 26 27 28 29 30 26 C 0.000000 27 C 1.388879 0.000000 28 C 2.416957 1.405014 0.000000 29 C 2.797817 2.434289 1.405912 0.000000 30 C 2.423043 2.797129 2.416448 1.387787 0.000000 31 C 3.726372 2.457299 1.432787 2.458816 3.726281 32 H 12.535876 13.790271 14.021057 13.025362 11.694273 33 H 9.512761 10.866452 11.434169 10.748045 9.378989 34 H 9.034827 10.319687 10.701033 9.870159 8.521209 35 H 11.306866 12.342092 12.260913 11.120020 9.966009 36 H 6.271118 7.347255 7.339646 6.244325 4.941182 37 H 2.888567 4.224814 5.278308 5.316961 4.326917 38 H 1.083854 2.130983 3.390968 3.881538 3.413517 39 H 2.149208 1.083936 2.161484 3.416364 3.881058 40 H 3.881931 3.416117 2.162005 1.084124 2.149119 41 H 3.402183 3.880295 3.400750 2.146184 1.083204 42 H 8.302023 9.455069 9.569904 8.550448 7.261233 43 H 7.672825 8.925295 9.288683 8.479766 7.153238 31 32 33 34 35 31 C 0.000000 32 H 15.383848 0.000000 33 H 12.854543 4.172099 0.000000 34 H 12.090877 5.301477 3.921827 0.000000 35 H 13.474781 6.239655 7.399066 4.269514 0.000000 36 H 8.660441 6.851977 5.457014 4.523948 5.863011 37 H 6.612798 10.725728 7.217275 7.074113 10.206267 38 H 4.586348 12.528636 9.237436 8.948438 11.580954 39 H 2.679923 14.667868 11.577002 11.131177 13.309006 40 H 2.681373 13.373495 11.380797 10.384690 11.240735 41 H 4.602136 10.958956 8.962591 7.971487 9.104715 42 H 10.895815 4.603678 3.842394 4.549382 6.150219 43 H 10.665645 5.145332 2.774451 4.544653 7.263917 36 37 38 39 40 36 H 0.000000 37 H 5.549228 0.000000 38 H 6.625304 2.215305 0.000000 39 H 8.347044 4.664199 2.451860 0.000000 40 H 6.567795 6.341948 4.965619 4.311559 0.000000 41 H 4.135666 4.814197 4.308483 4.964229 2.477384 42 H 2.689133 7.066643 8.473292 10.385201 8.889741 43 H 3.309948 6.005091 7.634509 9.744364 9.013531 41 42 43 41 H 0.000000 42 H 6.528916 0.000000 43 H 6.649594 1.781483 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099850 0.0578063 0.0546136 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 2787.6908956793 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-59935.chk" B after Tr= 0.000612 -0.000335 0.000193 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 187. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2324 2145. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 187. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3022 858. Error on total polarization charges = 0.01041 SCF Done: E(RB3LYP) = -1754.75209938 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 -0.000004366 0.000000772 -0.000002832 2 9 0.000000532 0.000006012 -0.000002199 3 9 -0.000002776 -0.000012892 -0.000004950 4 8 0.000021332 0.000003458 -0.000001646 5 1 -0.000019589 -0.000002474 -0.000004123 6 7 0.000012604 -0.000001342 -0.000002275 7 7 0.000016465 0.000012148 0.000008532 8 7 -0.000006036 0.000001879 -0.000015437 9 7 -0.000006451 0.000007140 0.000010476 10 7 0.000034126 -0.000002353 -0.000004594 11 6 -0.000029151 -0.000009951 0.000008932 12 6 -0.000001044 0.000001137 0.000007488 13 6 -0.000008993 0.000007448 -0.000000809 14 6 -0.000008875 -0.000016462 -0.000000362 15 6 0.000004694 0.000013038 0.000011170 16 6 -0.000002239 -0.000010148 -0.000000872 17 6 -0.000002373 0.000020674 0.000009984 18 6 -0.000002727 -0.000024195 -0.000004830 19 6 -0.000007682 0.000014967 -0.000015298 20 6 0.000019664 -0.000005614 0.000026775 21 6 0.000008916 0.000008986 -0.000011216 22 6 0.000002541 -0.000015438 0.000007698 23 6 0.000008102 -0.000007845 -0.000003766 24 6 -0.000004931 0.000014405 0.000000826 25 6 0.000004842 0.000001714 -0.000007262 26 6 -0.000005118 0.000006310 0.000001038 27 6 0.000005716 0.000006770 -0.000010585 28 6 0.000027111 -0.000000325 -0.000001625 29 6 0.000005556 -0.000009582 0.000003910 30 6 -0.000000843 -0.000002101 -0.000001009 31 6 -0.000060518 0.000002208 0.000007984 32 1 0.000000749 -0.000000472 -0.000001434 33 1 -0.000002275 -0.000007431 -0.000002871 34 1 -0.000003079 -0.000000542 -0.000012766 35 1 -0.000000774 0.000007360 -0.000001103 36 1 0.000001725 0.000005615 0.000004210 37 1 -0.000001432 -0.000004024 0.000001884 38 1 -0.000000871 -0.000008004 -0.000003004 39 1 0.000000506 -0.000003465 0.000003970 40 1 0.000002112 0.000003601 0.000002863 41 1 0.000001272 0.000000876 -0.000001283 42 1 0.000000078 0.000007397 0.000001113 43 1 0.000003499 -0.000009256 -0.000000701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060518 RMS 0.000010728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052861 RMS 0.000006976 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= -1.05D-07 DEPred=-1.53D-07 R= 6.84D-01 Trust test= 6.84D-01 RLast= 2.87D-03 DXMaxT set to 1.35D-01 ITU= 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00234 0.00633 0.00868 0.01076 0.01089 Eigenvalues --- 0.01145 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 0.02238 0.02258 0.02283 0.02363 Eigenvalues --- 0.02396 0.02444 0.02452 0.03279 0.03519 Eigenvalues --- 0.04422 0.05475 0.05783 0.06869 0.07496 Eigenvalues --- 0.07831 0.08260 0.09404 0.11975 0.12959 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 0.17719 0.20066 0.21772 0.22030 Eigenvalues --- 0.22417 0.22913 0.23037 0.23564 0.23700 Eigenvalues --- 0.23867 0.24033 0.24440 0.24775 0.24972 Eigenvalues --- 0.25005 0.25019 0.25118 0.25771 0.25801 Eigenvalues --- 0.26177 0.27080 0.29854 0.32463 0.33148 Eigenvalues --- 0.34337 0.34512 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 0.37493 Eigenvalues --- 0.38697 0.39881 0.40602 0.41152 0.41892 Eigenvalues --- 0.42328 0.43199 0.43771 0.44711 0.44842 Eigenvalues --- 0.45422 0.45864 0.46083 0.46143 0.47455 Eigenvalues --- 0.48166 0.49212 0.50416 0.50585 0.51783 Eigenvalues --- 0.52390 0.53125 0.53302 0.54568 0.55024 Eigenvalues --- 0.58571 0.63634 1.25647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.14833012D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80115 0.43211 -0.07911 -0.11791 -0.02978 RFO-DIIS coefs: -0.00079 -0.00063 -0.00504 Iteration 1 RMS(Cart)= 0.00032170 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 3.38089 -0.00000 0.00005 -0.00007 -0.00001 3.38088 R2 3.20004 0.00000 0.00003 -0.00008 -0.00005 3.19999 R3 2.56550 -0.00000 -0.00004 0.00005 0.00001 2.56551 R4 2.61892 -0.00001 -0.00004 0.00005 0.00001 2.61894 R5 1.83165 0.00002 -0.00004 0.00006 0.00002 1.83167 R6 2.68139 -0.00000 0.00015 -0.00013 0.00001 2.68140 R7 2.57928 -0.00000 0.00003 -0.00002 0.00001 2.57929 R8 2.50310 -0.00000 -0.00006 0.00008 0.00002 2.50312 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 2.55464 0.00000 0.00003 -0.00005 -0.00002 2.55462 R12 2.73978 -0.00001 -0.00003 0.00003 0.00000 2.73979 R13 2.54528 0.00000 -0.00002 0.00004 0.00002 2.54530 R14 2.53649 -0.00001 0.00004 -0.00007 -0.00003 2.53646 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 2.94797 -0.00001 -0.00000 -0.00000 -0.00000 2.94797 R19 2.05420 0.00001 -0.00000 0.00001 0.00001 2.05422 R20 2.06374 0.00001 -0.00003 0.00004 0.00001 2.06375 R21 2.96814 -0.00001 -0.00005 -0.00006 -0.00011 2.96803 R22 2.80835 -0.00000 -0.00000 0.00002 0.00002 2.80837 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 2.64250 -0.00002 0.00006 -0.00011 -0.00005 2.64246 R28 2.62419 0.00000 -0.00005 0.00009 0.00004 2.62423 R29 2.05903 0.00000 -0.00001 0.00003 0.00001 2.05905 R30 2.59125 0.00002 -0.00008 0.00011 0.00003 2.59128 R31 2.61178 0.00000 -0.00002 0.00001 -0.00001 2.61177 R32 2.04861 0.00001 -0.00000 0.00001 0.00001 2.04862 R33 2.66254 0.00001 -0.00005 0.00009 0.00004 2.66258 R34 2.04246 0.00000 -0.00001 0.00002 0.00001 2.04247 R35 2.78839 -0.00001 0.00004 -0.00007 -0.00003 2.78836 R36 2.65561 -0.00000 0.00001 -0.00003 -0.00001 2.65559 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 2.65679 -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 2.62255 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 1.90967 -0.00000 0.00001 -0.00005 -0.00004 1.90964 A3 1.78926 -0.00000 -0.00008 0.00011 0.00003 1.78928 A4 1.78552 -0.00001 -0.00009 0.00011 0.00002 1.78554 A5 1.91151 0.00001 0.00003 -0.00003 0.00000 1.91151 A6 2.11332 -0.00000 -0.00005 0.00008 0.00003 2.11335 A7 2.25807 -0.00001 0.00002 -0.00005 -0.00003 2.25804 A8 1.96365 -0.00001 0.00002 -0.00003 -0.00001 1.96364 A9 2.01088 0.00001 0.00011 -0.00014 -0.00003 2.01085 A10 2.15053 -0.00001 -0.00005 0.00006 0.00000 2.15054 A11 2.12174 -0.00000 -0.00006 0.00009 0.00003 2.12177 A12 1.92760 -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 1.96613 -0.00001 0.00002 -0.00005 -0.00003 1.96610 A16 1.87669 0.00000 0.00001 -0.00000 0.00001 1.87669 A17 1.90436 -0.00000 0.00003 -0.00005 -0.00002 1.90434 A18 1.91813 -0.00000 0.00002 -0.00001 0.00001 1.91815 A19 1.88414 0.00000 -0.00002 0.00004 0.00002 1.88417 A20 1.91419 0.00000 -0.00005 0.00006 0.00001 1.91420 A21 1.83063 0.00000 0.00001 -0.00002 -0.00002 1.83062 A22 1.95401 0.00000 0.00015 -0.00017 -0.00003 1.95399 A23 1.95483 0.00001 -0.00018 0.00023 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0.00002 0.00001 2.06852 A61 2.09062 0.00000 -0.00001 0.00002 0.00001 2.09063 A62 2.09813 -0.00000 -0.00000 -0.00000 -0.00000 2.09813 A63 2.09443 -0.00000 0.00002 -0.00002 -0.00001 2.09442 A64 2.09433 -0.00000 0.00002 -0.00003 -0.00001 2.09432 A65 2.09390 0.00000 -0.00001 0.00002 0.00001 2.09391 A66 2.09495 0.00000 -0.00000 0.00000 -0.00000 2.09495 A67 2.09013 0.00000 -0.00001 0.00002 0.00000 2.09013 A68 2.09370 -0.00000 0.00002 -0.00003 -0.00001 2.09369 A69 2.09935 0.00000 -0.00001 0.00001 0.00001 2.09936 A70 2.10703 -0.00000 0.00001 -0.00001 -0.00000 2.10703 A71 2.08039 0.00000 0.00000 0.00000 0.00000 2.08039 A72 2.09576 0.00000 -0.00001 0.00001 0.00000 2.09576 A73 3.14194 0.00000 -0.00006 0.00005 -0.00000 3.14194 A74 3.14056 0.00005 0.00053 0.00096 0.00149 3.14205 D1 -0.00678 -0.00000 -0.00008 0.00008 -0.00000 -0.00679 D2 3.08607 -0.00000 0.00001 0.00003 0.00004 3.08611 D3 0.00151 0.00000 0.00003 -0.00000 0.00003 0.00154 D4 3.13713 0.00000 0.00003 -0.00005 -0.00001 3.13711 D5 -2.91256 0.00000 0.00029 0.00022 0.00050 -2.91205 D6 -0.81169 0.00000 0.00038 0.00011 0.00049 -0.81120 D7 1.28430 0.00000 0.00040 0.00015 0.00055 1.28486 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 -0.00408 D11 3.13790 -0.00000 0.00005 -0.00016 -0.00011 3.13779 D12 -0.00329 0.00001 0.00002 0.00016 0.00019 -0.00310 D13 -3.12122 0.00001 0.00005 0.00018 0.00023 -3.12099 D14 0.00084 -0.00001 0.00000 -0.00029 -0.00029 0.00055 D15 -3.13360 0.00000 -0.00004 0.00007 0.00003 -3.13357 D16 0.00480 -0.00000 -0.00004 0.00000 -0.00003 0.00477 D17 -3.13704 -0.00000 -0.00006 0.00000 -0.00005 -3.13709 D18 3.12017 -0.00000 -0.00007 -0.00002 -0.00008 3.12009 D19 -0.02167 -0.00000 -0.00008 -0.00002 -0.00010 -0.02177 D20 1.78912 -0.00000 -0.00007 -0.00011 -0.00018 1.78894 D21 -0.32688 0.00000 -0.00011 -0.00007 -0.00018 -0.32706 D22 -2.40187 -0.00000 -0.00007 -0.00012 -0.00019 -2.40206 D23 -1.32362 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0.00001 -0.00003 -0.00003 2.00095 D42 -1.09014 0.00000 0.00006 -0.00006 0.00000 -1.09013 D43 -2.18442 -0.00001 0.00001 -0.00008 -0.00007 -2.18450 D44 1.00764 -0.00001 0.00007 -0.00011 -0.00004 1.00760 D45 0.12793 -0.00000 -0.00013 0.00016 0.00003 0.12796 D46 -3.01559 -0.00000 -0.00007 0.00003 -0.00003 -3.01563 D47 -1.90298 -0.00000 -0.00002 0.00007 0.00005 -1.90293 D48 1.23668 -0.00000 0.00005 -0.00006 -0.00001 1.23666 D49 2.27448 0.00001 -0.00004 0.00009 0.00005 2.27454 D50 -0.86904 0.00001 0.00003 -0.00004 -0.00001 -0.86905 D51 -3.11218 0.00000 -0.00002 -0.00002 -0.00005 -3.11222 D52 -0.02195 -0.00000 0.00003 -0.00008 -0.00004 -0.02199 D53 -0.01897 -0.00000 -0.00008 0.00001 -0.00007 -0.01904 D54 3.07126 -0.00000 -0.00003 -0.00005 -0.00007 3.07119 D55 0.04784 0.00000 0.00021 -0.00014 0.00007 0.04791 D56 -3.13262 -0.00000 0.00009 -0.00005 0.00004 -3.13258 D57 -3.04443 0.00000 0.00026 -0.00016 0.00010 -3.04434 D58 0.05829 -0.00000 0.00014 -0.00007 0.00007 0.05836 D59 -3.14065 -0.00000 0.00014 -0.00026 -0.00012 -3.14076 D60 -0.04558 0.00000 -0.00004 0.00009 0.00005 -0.04554 D61 0.05045 0.00000 0.00009 -0.00021 -0.00012 0.05033 D62 -3.13767 0.00000 -0.00010 0.00014 0.00004 -3.13763 D63 -3.11553 0.00000 -0.00008 0.00024 0.00016 -3.11537 D64 0.07320 0.00000 -0.00003 0.00014 0.00010 0.07330 D65 0.07325 -0.00000 0.00011 -0.00011 -0.00000 0.07325 D66 -3.02121 -0.00000 0.00016 -0.00022 -0.00006 -3.02127 D67 -0.03425 -0.00000 -0.00005 0.00005 -0.00001 -0.03426 D68 3.05794 0.00000 -0.00010 0.00016 0.00005 3.05799 D69 3.07067 -0.00000 -0.00020 0.00014 -0.00006 3.07062 D70 -0.03122 0.00000 -0.00008 0.00005 -0.00003 -0.03125 D71 0.06426 0.00000 -0.00017 0.00012 -0.00004 0.06422 D72 -3.13040 0.00000 -0.00007 0.00007 -0.00000 -3.13040 D73 -3.07542 0.00000 -0.00023 0.00025 0.00002 -3.07541 D74 0.01311 0.00000 -0.00014 0.00019 0.00006 0.01316 D75 0.00410 -0.00000 0.00002 -0.00008 -0.00006 0.00404 D76 3.13679 -0.00000 0.00002 -0.00006 -0.00004 3.13675 D77 -3.13096 -0.00000 0.00002 -0.00003 -0.00001 -3.13097 D78 0.00173 0.00000 0.00002 -0.00001 0.00001 0.00174 D79 -3.08657 -0.00000 -0.00006 -0.00019 -0.00025 -3.08682 D80 0.05495 -0.00000 -0.00008 -0.00014 -0.00022 0.05473 D81 0.06442 -0.00000 -0.00006 -0.00021 -0.00027 0.06415 D82 -3.07724 -0.00000 -0.00008 -0.00016 -0.00024 -3.07749 D83 -3.13944 0.00000 -0.00001 0.00002 0.00001 -3.13943 D84 0.00679 -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 3.14072 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 -3.14083 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 3.14114 -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 0.001782 0.000006 NO RMS Displacement 0.000322 0.000004 NO Predicted change in Energy=-5.730976D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.173925 5.334273 7.729146 2 9 0 -0.348908 7.451144 1.365125 3 9 0 2.903130 10.173531 4.808776 4 8 0 2.668581 5.922856 5.013879 5 1 0 1.720260 5.727607 4.968483 6 7 0 5.256466 6.048705 1.668703 7 7 0 4.961544 8.129119 2.529481 8 7 0 4.756487 7.179282 3.486587 9 7 0 1.852593 7.721122 8.754211 10 7 0 -0.048399 9.150876 16.000617 11 6 0 5.257188 7.398403 1.465547 12 6 0 4.934130 5.951364 2.949788 13 6 0 4.376174 7.546735 4.836533 14 6 0 2.857040 7.325658 5.113922 15 6 0 1.977332 8.111762 4.077109 16 6 0 1.169584 7.415645 3.167581 17 6 0 0.429754 8.138730 2.239205 18 6 0 0.423962 9.536886 2.218066 19 6 0 1.249805 10.224790 3.097390 20 6 0 2.011514 9.506976 3.983312 21 6 0 2.501043 7.840632 6.461751 22 6 0 2.168131 7.118075 7.591910 23 6 0 1.758233 5.492932 9.363007 24 6 0 1.629323 6.843114 9.744589 25 6 0 1.271375 7.317511 11.095153 26 6 0 1.095763 6.424808 12.166160 27 6 0 0.756316 6.891524 13.429469 28 6 0 0.586952 8.270000 13.641994 29 6 0 0.762202 9.171983 12.577900 30 6 0 1.101184 8.695093 11.319473 31 6 0 0.236149 8.755823 14.943463 32 1 0 5.487679 7.853897 0.512105 33 1 0 4.819494 5.042819 3.521777 34 1 0 1.136923 6.334145 3.131677 35 1 0 -0.264753 10.039385 1.539542 36 1 0 2.500895 8.917562 6.586089 37 1 0 1.618963 4.614391 9.976978 38 1 0 1.226123 5.357926 12.026434 39 1 0 0.623419 6.196215 14.250328 40 1 0 0.631860 10.235559 12.742660 41 1 0 1.236780 9.385318 10.495736 42 1 0 4.628684 8.595084 4.973897 43 1 0 4.940099 6.936741 5.545445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165653 0.000000 3 F 5.699010 5.463138 0.000000 4 O 2.822018 4.975371 4.262079 0.000000 5 H 2.825205 4.498469 4.603361 0.969276 0.000000 6 N 6.836771 5.786123 5.693192 4.231216 4.847309 7 N 6.528284 5.478711 3.689427 4.037017 4.714012 8 N 5.298395 5.535302 3.761469 2.875861 3.677234 9 N 2.617453 7.714796 4.762813 4.229619 4.280578 10 N 9.376696 14.736927 11.619581 11.769048 11.685671 11 C 7.280096 5.607244 4.941670 4.633442 5.250902 12 C 5.553538 5.715854 5.040585 3.064963 3.801862 13 C 4.255831 5.863976 3.011758 2.363114 3.221881 14 C 3.357329 4.934301 2.864545 1.418936 1.966517 15 C 4.592436 3.633548 2.375569 2.479249 2.558287 16 C 5.113578 2.357101 3.647553 2.807887 2.529024 17 C 6.406759 1.357610 4.106178 4.197769 3.863661 18 C 7.148169 2.382259 3.641891 5.090785 4.873991 19 C 6.798846 3.640019 2.380116 4.918586 4.893564 20 C 5.609732 4.080802 1.385881 3.786782 3.916507 21 C 2.827566 5.852309 2.887286 2.408789 2.702656 22 C 1.789082 6.724527 4.197841 2.885349 3.002726 23 C 1.693362 8.499456 6.630220 4.464132 4.400950 24 C 2.575888 8.631252 6.089049 4.930167 4.905488 25 C 4.009717 9.864919 7.094929 6.393679 6.345501 26 C 4.694549 10.945446 8.452845 7.340356 7.258281 27 C 6.076869 12.127782 9.470836 8.684309 8.594893 28 C 6.789605 12.339686 9.328121 9.180774 9.109223 29 C 6.342822 11.398341 8.120712 8.450178 8.407428 30 C 5.033521 10.136036 6.915342 7.064173 7.037351 31 C 8.216347 13.653415 10.575186 10.608443 10.529621 32 H 8.331575 5.912326 5.524670 5.651743 6.210785 33 H 4.978547 6.096192 5.626102 2.761749 3.488143 34 H 4.817867 2.564388 4.546762 2.461265 2.020403 35 H 8.148400 2.595477 4.554269 6.133619 5.855710 36 H 3.775374 6.126192 2.213163 3.386477 3.660855 37 H 2.424658 9.278130 7.698275 5.238905 5.131719 38 H 4.400633 10.978424 8.837250 7.181626 7.084879 39 H 6.758167 12.982631 10.495667 9.464110 9.358167 40 H 7.178850 11.754283 8.252819 9.081943 9.052297 41 H 4.994319 9.466969 5.978253 6.639988 6.645535 42 H 4.924441 6.253660 2.344418 3.314272 4.084285 43 H 3.871456 6.761160 3.894706 2.543682 3.487442 6 7 8 9 10 6 N 0.000000 7 N 2.270692 0.000000 8 N 2.198382 1.363925 0.000000 9 N 8.036650 6.969885 6.039375 0.000000 10 N 15.593871 14.408852 13.548988 7.626820 0.000000 11 C 1.364902 1.324125 2.093637 8.051088 15.572048 12 C 1.324596 2.218113 1.351848 6.805823 14.331316 13 C 3.613053 2.450371 1.449832 4.663375 12.115564 14 C 4.388324 3.428385 2.505503 3.796973 11.414601 15 C 4.561726 3.361692 2.990307 4.695044 12.138921 16 C 4.562649 3.910905 3.608809 5.636510 13.006972 17 C 5.290635 4.541087 4.604033 6.681629 13.806866 18 C 5.985173 4.761138 5.092957 6.932472 13.796045 19 C 5.961054 4.300158 4.660838 6.215411 13.012759 20 C 5.277003 3.565780 3.633149 5.096666 12.197773 21 C 5.811770 4.647584 3.791571 2.385401 9.960239 22 C 6.765038 5.869715 4.853557 1.346912 8.930377 23 C 8.470468 7.994233 6.809230 2.311789 7.791171 24 C 8.888598 8.050794 7.003910 1.342236 6.875929 25 C 10.312554 9.361987 8.369910 2.445553 5.400612 26 C 11.298207 10.522096 9.450138 3.727549 4.841861 27 C 12.620511 11.748418 10.721244 4.873202 3.516111 28 C 13.042170 11.943401 11.032088 5.078734 2.596675 29 C 12.205075 10.940419 10.128038 4.232559 3.517458 30 C 10.835455 9.616998 8.775707 2.844962 4.841734 31 C 14.448229 13.297709 12.416882 6.479996 1.163877 32 H 2.156362 2.102943 3.136445 9.009094 16.499222 33 H 2.153285 3.245008 2.137681 6.584388 14.010494 34 H 4.380914 4.267587 3.733827 5.835133 13.226813 35 H 6.813668 5.651838 6.097870 7.868223 14.489960 36 H 6.324887 4.809626 4.209065 2.559788 9.756366 37 H 9.182381 8.887709 7.651660 3.346867 7.722954 38 H 11.135682 10.574733 9.418587 4.084679 5.639593 39 H 13.408361 12.646489 11.571810 5.834682 3.499268 40 H 12.710202 11.291247 10.584340 4.870350 3.500511 41 H 10.257064 8.883305 8.147582 2.486299 5.657771 42 H 4.219296 2.510595 2.057406 4.770876 11.990520 43 H 3.989714 3.243187 2.081210 4.521518 11.793987 11 12 13 14 15 11 C 0.000000 12 C 2.097917 0.000000 13 C 3.487367 2.533047 0.000000 14 C 4.367681 3.299464 1.559996 0.000000 15 C 4.252833 3.831557 2.578841 1.570613 0.000000 16 C 4.427835 4.045165 3.617292 2.577566 1.401527 17 C 4.944769 5.057558 4.761386 3.849259 2.402835 18 C 5.338489 5.808011 5.141697 4.381253 2.810690 19 C 5.168219 5.644307 4.468868 3.880022 2.440088 20 C 4.617317 4.717227 3.187812 2.598334 1.398781 21 C 5.723107 4.671523 2.498765 1.486128 2.456482 22 C 6.866817 5.528224 3.556868 2.580331 3.657546 23 C 8.845528 7.171182 5.617890 4.756152 5.903135 24 C 9.056063 7.608304 5.668270 4.814895 5.818154 25 C 10.422214 9.034883 6.990182 6.187853 7.098039 26 C 11.522519 9.994934 8.108221 7.324458 8.309977 27 C 12.792584 11.320854 9.347258 8.587773 9.510337 28 C 13.070449 11.772735 9.613400 8.875420 9.666707 29 C 12.117544 10.976243 8.696608 7.969205 8.652402 30 C 10.772818 9.605787 7.353421 6.592969 7.318452 31 C 14.446717 13.182725 10.988710 10.272990 11.023801 32 H 1.081505 3.141392 4.475541 5.326914 5.009818 33 H 3.157282 1.079707 2.862640 3.405511 4.219560 34 H 4.570035 3.820784 3.856119 2.805566 2.181755 35 H 6.121445 6.762329 6.214632 5.466817 3.896398 36 H 6.010403 5.285986 2.908056 2.197333 2.686711 37 H 9.666015 7.884112 6.528785 5.703781 6.867932 38 H 11.486746 9.822778 8.149134 7.369849 8.446283 39 H 13.651655 12.097288 10.223826 9.473047 10.440153 40 H 12.514646 11.522334 9.151858 8.462658 9.022892 41 H 10.082451 9.077652 6.727760 5.985930 6.585525 42 H 3.759732 3.343586 1.087045 2.183980 2.840334 43 H 4.118160 2.776407 1.092090 2.162546 3.509227 16 17 18 19 20 16 C 0.000000 17 C 1.389994 0.000000 18 C 2.440737 1.398328 0.000000 19 C 2.811167 2.400127 1.388682 0.000000 20 C 2.397484 2.723228 2.374302 1.371246 0.000000 21 C 3.578401 4.712643 5.020001 4.309146 3.026384 22 C 4.545363 5.719715 6.145809 5.540371 4.330514 23 C 6.513573 7.714510 8.317694 7.868096 6.716980 24 C 6.617869 7.710278 8.084421 7.467599 6.358816 25 C 7.928833 8.933675 9.189473 8.509816 7.477958 26 C 9.053266 10.095817 10.445138 9.833930 8.791891 27 C 10.283571 11.264288 11.524060 10.867661 9.881599 28 C 10.525336 11.404628 11.495116 10.744731 9.841220 29 C 9.581482 10.395516 10.371776 9.551243 8.691372 30 C 8.251970 9.122041 9.165307 8.364491 7.436875 31 C 11.888598 12.720710 12.750728 11.979767 11.128390 32 H 5.088179 5.352252 5.602140 5.501309 5.183210 33 H 4.367791 5.522632 6.420046 6.306790 5.294002 34 H 1.082589 2.133804 3.405958 3.892433 3.399566 35 H 3.404680 2.141111 1.089600 2.180631 3.381843 36 H 3.964132 4.877664 4.876150 3.930024 2.713181 37 H 7.376778 8.585355 9.266051 8.884908 7.746968 38 H 9.094871 10.205730 10.691644 10.169304 9.084231 39 H 11.163000 12.168728 12.489003 11.874755 10.876560 40 H 9.996159 10.712614 10.549808 9.665051 8.897216 41 H 7.588543 8.389015 8.318862 7.445832 6.559472 42 H 4.076668 5.031681 5.114810 4.194525 2.943193 43 H 4.483343 5.720071 6.182855 5.515660 4.197973 21 22 23 24 25 21 C 0.000000 22 C 1.382092 0.000000 23 C 3.805358 2.438420 0.000000 24 C 3.540051 2.236056 1.408976 0.000000 25 C 4.822256 3.621693 2.562509 1.475535 0.000000 26 C 6.043148 4.749142 3.027363 2.514691 1.405280 27 C 7.245272 6.010129 4.415429 3.787192 2.428123 28 C 7.443385 6.358504 5.233902 4.279288 2.803938 29 C 6.496410 5.572726 4.986285 3.768711 2.428346 30 C 5.127101 4.185700 3.809634 2.487774 1.406065 31 C 8.826480 7.775610 6.641136 5.712065 4.236735 32 H 6.657211 7.853946 9.890469 10.057204 11.404641 33 H 4.674015 5.282271 6.610135 7.220916 8.667144 34 H 3.901247 4.644526 6.318476 6.650723 8.025089 35 H 6.059067 7.147316 9.271964 9.007023 10.053755 36 H 1.084084 2.088196 4.471120 3.878028 4.939994 37 H 4.852166 3.501224 1.080828 2.240829 2.945842 38 H 6.225346 4.863178 2.719413 2.752302 2.170093 39 H 8.178722 6.897136 5.066391 4.661759 3.410612 40 H 6.977057 6.213619 5.931550 4.635951 3.411490 41 H 4.500827 3.800001 4.087256 2.679760 2.153213 42 H 2.703657 3.884568 6.093202 5.901276 7.097428 43 H 2.757831 3.450320 5.175194 5.348160 6.663616 26 27 28 29 30 26 C 0.000000 27 C 1.388884 0.000000 28 C 2.416962 1.405008 0.000000 29 C 2.797814 2.434276 1.405909 0.000000 30 C 2.423036 2.797120 2.416453 1.387794 0.000000 31 C 3.726390 2.457308 1.432798 2.458822 3.726296 32 H 12.535877 13.790223 14.020850 13.025010 11.693936 33 H 9.513223 10.866898 11.434504 10.748254 9.379178 34 H 9.035032 10.319887 10.701251 9.870404 8.521465 35 H 11.306687 12.341879 12.260728 11.119909 9.965939 36 H 6.270997 7.347125 7.339503 6.244164 4.941013 37 H 2.888574 4.224830 5.278338 5.316999 4.326952 38 H 1.083861 2.130997 3.390980 3.881542 3.413516 39 H 2.149214 1.083940 2.161477 3.416353 3.881052 40 H 3.881930 3.416104 2.161999 1.084126 2.149130 41 H 3.402179 3.880290 3.400757 2.146193 1.083208 42 H 8.301823 9.454842 9.569596 8.550050 7.260825 43 H 7.672996 8.925465 9.288787 8.479773 7.153214 31 32 33 34 35 31 C 0.000000 32 H 15.383632 0.000000 33 H 12.854896 4.172141 0.000000 34 H 12.091080 5.301026 3.921866 0.000000 35 H 13.474551 6.238786 7.398952 4.269472 0.000000 36 H 8.660308 6.851682 5.457063 4.524095 5.863014 37 H 6.612836 10.725912 7.217795 7.074466 10.206335 38 H 4.586373 12.528786 9.238007 8.948612 11.580746 39 H 2.679927 14.667914 11.577528 11.131357 13.308752 40 H 2.681369 13.373023 11.380927 10.384947 11.240651 41 H 4.602152 10.958479 8.962657 7.971763 9.104714 42 H 10.895524 4.603783 3.842349 4.549507 6.150327 43 H 10.665784 5.145437 2.774295 4.544618 7.263893 36 37 38 39 40 36 H 0.000000 37 H 5.549163 0.000000 38 H 6.625210 2.215273 0.000000 39 H 8.346928 4.664203 2.451874 0.000000 40 H 6.567630 6.341994 4.965625 4.311547 0.000000 41 H 4.135471 4.814241 4.308484 4.964227 2.477399 42 H 2.688985 7.066481 8.473186 10.385031 8.889287 43 H 3.310032 6.005143 7.634755 9.744593 9.013491 41 42 43 41 H 0.000000 42 H 6.528413 0.000000 43 H 6.649472 1.781501 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): 0.3100023 0.0578058 0.0546142 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 2787.7026074835 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-59935.chk" B after Tr= 0.000163 -0.000143 0.000142 Rot= 1.000000 0.000003 -0.000002 -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= 37871427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 40. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 944 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 40. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3021 858. Error on total polarization charges = 0.01041 SCF Done: E(RB3LYP) = -1754.75209940 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 -0.000002624 0.000004823 -0.000018697 2 9 -0.000003054 0.000005466 0.000003747 3 9 -0.000006074 -0.000010000 -0.000004685 4 8 0.000009532 0.000004371 0.000010062 5 1 -0.000009820 -0.000003728 0.000006333 6 7 -0.000015525 -0.000011282 -0.000007724 7 7 -0.000020049 0.000020840 0.000007521 8 7 0.000007742 0.000007883 -0.000016819 9 7 -0.000006798 0.000002710 0.000002621 10 7 -0.000019852 -0.000004947 -0.000012600 11 6 0.000013437 -0.000022219 0.000033927 12 6 0.000007261 0.000001792 -0.000008749 13 6 0.000003723 0.000013087 -0.000003915 14 6 0.000002567 -0.000026607 0.000001763 15 6 -0.000008727 0.000029776 -0.000004350 16 6 -0.000008103 -0.000011891 -0.000000346 17 6 0.000009608 0.000005650 0.000004224 18 6 -0.000002801 -0.000001001 -0.000005115 19 6 -0.000007102 -0.000002126 -0.000010229 20 6 0.000016902 -0.000001775 0.000022960 21 6 0.000007861 0.000005406 -0.000009000 22 6 0.000002787 -0.000009224 -0.000000010 23 6 0.000000077 -0.000005489 0.000010543 24 6 -0.000000439 0.000003050 -0.000005380 25 6 0.000002006 -0.000001981 -0.000003251 26 6 -0.000001597 0.000003043 0.000010832 27 6 0.000000140 -0.000003521 -0.000011068 28 6 -0.000018223 0.000000097 -0.000007792 29 6 0.000000189 -0.000007514 -0.000002892 30 6 0.000002563 0.000008007 0.000005577 31 6 0.000044992 0.000006154 0.000021700 32 1 -0.000002075 -0.000001062 0.000002204 33 1 -0.000000299 -0.000004155 -0.000006178 34 1 -0.000000998 0.000003853 -0.000010810 35 1 0.000002099 0.000006517 0.000002298 36 1 0.000001103 0.000002367 0.000000987 37 1 0.000000248 -0.000000066 0.000000389 38 1 -0.000000775 -0.000002510 -0.000000779 39 1 -0.000000833 -0.000002677 0.000001778 40 1 0.000001052 0.000002284 0.000001075 41 1 0.000001651 -0.000000687 0.000001416 42 1 -0.000000317 0.000002443 0.000000308 43 1 -0.000001457 -0.000005154 -0.000001875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044992 RMS 0.000009915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043299 RMS 0.000006634 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= -1.25D-08 DEPred=-5.73D-08 R= 2.17D-01 Trust test= 2.17D-01 RLast= 2.06D-03 DXMaxT set to 1.35D-01 ITU= 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00234 0.00553 0.00859 0.01075 0.01092 Eigenvalues --- 0.01230 0.01451 0.01505 0.01589 0.01665 Eigenvalues --- 0.01733 0.01760 0.01917 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 0.02286 0.02368 Eigenvalues --- 0.02406 0.02444 0.02456 0.03325 0.04408 Eigenvalues --- 0.05468 0.05779 0.06222 0.06937 0.07466 Eigenvalues --- 0.07805 0.08259 0.09411 0.11888 0.12961 Eigenvalues --- 0.15575 0.15836 0.15997 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16007 0.16066 0.16082 Eigenvalues --- 0.16302 0.17750 0.19819 0.21776 0.22035 Eigenvalues --- 0.22445 0.22981 0.23152 0.23563 0.23685 Eigenvalues --- 0.23876 0.24038 0.24396 0.24737 0.24974 Eigenvalues --- 0.25004 0.25015 0.25089 0.25672 0.25771 Eigenvalues --- 0.26245 0.27107 0.31060 0.32718 0.34004 Eigenvalues --- 0.34359 0.34545 0.34966 0.35020 0.35202 Eigenvalues --- 0.35361 0.35391 0.35425 0.35539 0.35610 Eigenvalues --- 0.35865 0.35929 0.36116 0.36607 0.38409 Eigenvalues --- 0.38732 0.39963 0.40551 0.41185 0.41894 Eigenvalues --- 0.42253 0.43332 0.43970 0.44744 0.44841 Eigenvalues --- 0.45379 0.45869 0.46110 0.46142 0.47634 Eigenvalues --- 0.48177 0.49611 0.50465 0.50713 0.51773 Eigenvalues --- 0.52408 0.53154 0.53165 0.54528 0.55023 Eigenvalues --- 0.58887 0.64519 1.25664 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-6.00165970D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.62702 0.38575 -0.01303 -0.01582 0.02028 RFO-DIIS coefs: 0.00028 -0.00142 -0.00180 -0.00126 Iteration 1 RMS(Cart)= 0.00012848 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 3.38088 -0.00001 0.00002 -0.00002 -0.00001 3.38087 R2 3.19999 0.00001 0.00003 -0.00000 0.00003 3.20002 R3 2.56551 -0.00000 -0.00001 0.00001 -0.00000 2.56551 R4 2.61894 -0.00001 0.00000 -0.00002 -0.00002 2.61892 R5 1.83167 0.00001 0.00000 0.00001 0.00002 1.83168 R6 2.68140 -0.00000 -0.00000 -0.00001 -0.00002 2.68138 R7 2.57929 -0.00000 -0.00001 -0.00000 -0.00001 2.57928 R8 2.50312 -0.00002 -0.00001 -0.00001 -0.00002 2.50311 R9 2.57744 -0.00002 0.00000 -0.00002 -0.00002 2.57743 R10 2.50223 0.00000 0.00000 0.00000 0.00000 2.50224 R11 2.55462 0.00001 0.00001 0.00000 0.00001 2.55463 R12 2.73979 -0.00001 -0.00001 -0.00001 -0.00001 2.73977 R13 2.54530 0.00000 -0.00000 0.00000 -0.00000 2.54529 R14 2.53646 -0.00000 0.00000 -0.00001 -0.00001 2.53645 R15 2.19941 -0.00001 -0.00000 -0.00000 -0.00001 2.19940 R16 2.04375 -0.00000 -0.00000 -0.00000 -0.00000 2.04375 R17 2.04035 -0.00000 -0.00000 0.00000 0.00000 2.04035 R18 2.94797 0.00000 -0.00000 -0.00000 -0.00001 2.94796 R19 2.05422 0.00000 -0.00000 0.00001 0.00001 2.05422 R20 2.06375 0.00000 -0.00000 0.00000 0.00000 2.06376 R21 2.96803 0.00001 0.00002 0.00004 0.00006 2.96809 R22 2.80837 -0.00001 0.00000 -0.00002 -0.00002 2.80836 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 2.64246 -0.00000 0.00001 -0.00002 -0.00001 2.64245 R28 2.62423 -0.00001 -0.00002 0.00001 -0.00001 2.62422 R29 2.05905 0.00000 -0.00001 0.00001 0.00000 2.05905 R30 2.59128 0.00001 -0.00002 0.00003 0.00001 2.59129 R31 2.61177 -0.00001 0.00000 -0.00000 -0.00000 2.61177 R32 2.04862 0.00000 -0.00000 0.00000 0.00000 2.04862 R33 2.66258 0.00001 -0.00001 0.00002 0.00000 2.66258 R34 2.04247 0.00000 -0.00000 0.00000 0.00000 2.04247 R35 2.78836 0.00000 0.00001 -0.00001 -0.00000 2.78836 R36 2.65559 0.00000 0.00000 0.00000 0.00000 2.65560 R37 2.65708 0.00001 0.00001 0.00000 0.00001 2.65709 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 2.62255 -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 2.04696 A1 1.55059 -0.00000 -0.00000 -0.00001 -0.00001 1.55059 A2 1.90964 0.00000 -0.00000 0.00002 0.00002 1.90965 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 1.91151 0.00001 -0.00001 0.00004 0.00003 1.91153 A6 2.11335 -0.00001 -0.00001 -0.00002 -0.00002 2.11332 A7 2.25804 -0.00000 0.00002 -0.00002 -0.00000 2.25804 A8 1.96364 -0.00000 0.00000 -0.00002 -0.00001 1.96363 A9 2.01085 0.00003 -0.00001 0.00006 0.00005 2.01090 A10 2.15054 -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 -0.00001 -0.00002 -0.00003 2.21431 A14 2.14126 0.00001 0.00000 0.00003 0.00003 2.14128 A15 1.96610 -0.00000 0.00001 -0.00002 -0.00001 1.96609 A16 1.87669 0.00000 -0.00000 0.00002 0.00002 1.87671 A17 1.90434 -0.00000 0.00001 -0.00003 -0.00002 1.90433 A18 1.91815 -0.00000 -0.00001 0.00001 -0.00001 1.91814 A19 1.88417 0.00000 -0.00001 0.00001 -0.00000 1.88416 A20 1.91420 0.00000 0.00001 0.00002 0.00002 1.91423 A21 1.83062 0.00000 0.00000 0.00003 0.00003 1.83065 A22 1.95399 0.00001 -0.00000 0.00006 0.00006 1.95405 A23 1.95488 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0.00001 2.08338 A42 2.15542 -0.00000 -0.00003 0.00001 -0.00002 2.15541 A43 2.23720 -0.00002 -0.00002 -0.00001 -0.00003 2.23716 A44 2.03564 0.00001 0.00001 0.00002 0.00002 2.03567 A45 2.01034 0.00001 0.00002 -0.00001 0.00001 2.01035 A46 1.96164 0.00001 -0.00000 0.00002 0.00002 1.96166 A47 2.19346 -0.00001 -0.00001 -0.00000 -0.00002 2.19344 A48 2.12704 0.00000 0.00002 -0.00002 -0.00000 2.12704 A49 1.95363 -0.00000 -0.00001 -0.00000 -0.00001 1.95362 A50 2.09852 0.00000 0.00001 -0.00000 0.00001 2.09853 A51 2.23102 0.00000 -0.00001 0.00001 0.00000 2.23102 A52 1.99522 0.00000 0.00001 0.00000 0.00001 1.99523 A53 2.10065 -0.00000 -0.00000 -0.00001 -0.00001 2.10064 A54 2.18728 -0.00000 -0.00001 0.00000 -0.00000 2.18728 A55 2.12194 -0.00000 0.00001 -0.00001 -0.00001 2.12193 A56 2.08333 0.00000 -0.00000 0.00001 0.00001 2.08333 A57 2.07792 -0.00000 -0.00000 0.00000 -0.00000 2.07792 A58 2.10633 0.00000 0.00000 -0.00000 0.00000 2.10633 A59 2.10833 -0.00000 -0.00000 -0.00000 -0.00000 2.10832 A60 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-0.00002 -0.00003 -0.00005 3.13670 D77 -3.13097 -0.00000 0.00000 -0.00002 -0.00002 -3.13099 D78 0.00174 -0.00000 0.00001 -0.00002 -0.00001 0.00174 D79 -3.08682 -0.00000 0.00010 -0.00015 -0.00005 -3.08687 D80 0.05473 -0.00000 0.00009 -0.00013 -0.00004 0.05469 D81 0.06415 -0.00000 0.00009 -0.00016 -0.00007 0.06408 D82 -3.07749 -0.00000 0.00008 -0.00014 -0.00006 -3.07754 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 -0.00206 D90 3.14073 -0.00000 -0.00001 0.00001 0.00000 3.14073 D91 -0.00073 -0.00000 -0.00001 0.00000 -0.00001 -0.00073 D92 -3.14083 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 -0.00092 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 0.001096 0.000006 NO RMS Displacement 0.000128 0.000004 NO Predicted change in Energy=-3.000738D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.173950 5.334288 7.729110 2 9 0 -0.348885 7.451276 1.365092 3 9 0 2.903099 10.173464 4.808930 4 8 0 2.668663 5.922815 5.013968 5 1 0 1.720333 5.727498 4.968857 6 7 0 5.256366 6.048595 1.668702 7 7 0 4.961375 8.129078 2.529383 8 7 0 4.756442 7.179274 3.486536 9 7 0 1.852613 7.721141 8.754193 10 7 0 -0.048979 9.150823 16.000454 11 6 0 5.257059 7.398283 1.465512 12 6 0 4.934137 5.951324 2.949811 13 6 0 4.376178 7.546791 4.836471 14 6 0 2.857075 7.325620 5.113939 15 6 0 1.977295 8.111749 4.077160 16 6 0 1.169593 7.415656 3.167556 17 6 0 0.429776 8.138803 2.239217 18 6 0 0.423976 9.536957 2.218139 19 6 0 1.249801 10.224806 3.097513 20 6 0 2.011472 9.506959 3.983452 21 6 0 2.501132 7.840639 6.461754 22 6 0 2.168192 7.118088 7.591908 23 6 0 1.758335 5.492943 9.363006 24 6 0 1.629372 6.843127 9.744570 25 6 0 1.271417 7.317525 11.095132 26 6 0 1.095775 6.424814 12.166129 27 6 0 0.756312 6.891518 13.429430 28 6 0 0.586969 8.269996 13.641972 29 6 0 0.762239 9.171986 12.577891 30 6 0 1.101235 8.695111 11.319464 31 6 0 0.236186 8.755814 14.943452 32 1 0 5.487468 7.853732 0.512031 33 1 0 4.819569 5.042793 3.521838 34 1 0 1.137004 6.334160 3.131505 35 1 0 -0.264709 10.039510 1.539624 36 1 0 2.500994 8.917572 6.586081 37 1 0 1.619112 4.614406 9.976994 38 1 0 1.226120 5.357928 12.026390 39 1 0 0.623395 6.196200 14.250282 40 1 0 0.631906 10.235564 12.742663 41 1 0 1.236852 9.385343 10.495738 42 1 0 4.628610 8.595171 4.973765 43 1 0 4.940178 6.936859 5.545382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165686 0.000000 3 F 5.698836 5.463125 0.000000 4 O 2.821897 4.975548 4.262044 0.000000 5 H 2.824780 4.498910 4.603383 0.969285 0.000000 6 N 6.836671 5.786063 5.693281 4.231174 4.847438 7 N 6.528227 5.478490 3.689492 4.036990 4.714125 8 N 5.298365 5.535239 3.761487 2.875858 3.677348 9 N 2.617464 7.714807 4.762616 4.229563 4.280290 10 N 9.376699 14.736765 11.619413 11.768963 11.685280 11 C 7.279992 5.607094 4.941782 4.633393 5.251036 12 C 5.553474 5.715900 5.040626 3.064952 3.801998 13 C 4.255859 5.863942 3.011667 2.363136 3.221935 14 C 3.357258 4.934351 2.864501 1.418927 1.966527 15 C 4.592352 3.633545 2.375557 2.479320 2.558477 16 C 5.113570 2.357100 3.647556 2.808028 2.529403 17 C 6.406744 1.357609 4.106166 4.197910 3.864047 18 C 7.148121 2.382240 3.641894 5.090903 4.874317 19 C 6.798743 3.639993 2.380122 4.918647 4.893783 20 C 5.609593 4.080800 1.385873 3.786812 3.916646 21 C 2.827549 5.852364 2.887123 2.408776 2.702547 22 C 1.789077 6.724577 4.197664 2.885294 3.002452 23 C 1.693377 8.499534 6.630036 4.464037 4.400570 24 C 2.575896 8.631281 6.088848 4.930081 4.905134 25 C 4.009725 9.864936 7.094724 6.393596 6.345153 26 C 4.694554 10.945459 8.452643 7.340258 7.257896 27 C 6.076867 12.127780 9.470633 8.684209 8.594509 28 C 6.789612 12.339689 9.327930 9.180695 9.108883 29 C 6.342832 11.398346 8.120529 8.450118 8.407130 30 C 5.033537 10.136050 6.915150 7.064116 7.037061 31 C 8.216356 13.653425 10.575003 10.608369 10.529290 32 H 8.331460 5.912080 5.524804 5.651685 6.210916 33 H 4.978495 6.096332 5.626123 2.761755 3.488259 34 H 4.817985 2.564377 4.546769 2.461473 2.020934 35 H 8.148368 2.595477 4.554263 6.133751 5.856063 36 H 3.775367 6.126219 2.212966 3.386476 3.660795 37 H 2.424677 9.278238 7.698093 5.238809 5.131340 38 H 4.400631 10.978435 8.837045 7.181510 7.084462 39 H 6.758165 12.982630 10.495466 9.464003 9.357768 40 H 7.178866 11.754290 8.252653 9.081900 9.052039 41 H 4.994339 9.466989 5.978068 6.639954 6.645300 42 H 4.924494 6.253517 2.344263 3.314287 4.084318 43 H 3.871553 6.761186 3.894568 2.543711 3.487454 6 7 8 9 10 6 N 0.000000 7 N 2.270727 0.000000 8 N 2.198381 1.363916 0.000000 9 N 8.036612 6.969869 6.039376 0.000000 10 N 15.593897 14.408933 13.549067 7.626817 0.000000 11 C 1.364897 1.324127 2.093590 8.051047 15.572089 12 C 1.324588 2.218133 1.351854 6.805799 14.331348 13 C 3.613044 2.450341 1.449826 4.663403 12.115669 14 C 4.388285 3.428345 2.505484 3.796951 11.414584 15 C 4.561752 3.361644 2.990319 4.694972 12.138797 16 C 4.562579 3.910735 3.608755 5.636520 13.006883 17 C 5.290597 4.540890 4.603969 6.681603 13.806702 18 C 5.985193 4.760986 5.092912 6.932402 13.795833 19 C 5.961107 4.300073 4.660808 6.215284 13.012539 20 C 5.277091 3.565782 3.633167 5.096504 12.197567 21 C 5.811720 4.647530 3.791537 2.385400 9.960243 22 C 6.764983 5.869679 4.853541 1.346912 8.930370 23 C 8.470377 7.994190 6.809204 2.311797 7.791160 24 C 8.888533 8.050766 7.003896 1.342233 6.875929 25 C 10.312497 9.361969 8.369901 2.445545 5.400612 26 C 11.298143 10.522084 9.450134 3.727542 4.841863 27 C 12.620449 11.748410 10.721240 4.873191 3.516122 28 C 13.042127 11.943405 11.032093 5.078728 2.596675 29 C 12.205046 10.940425 10.128045 4.232556 3.517451 30 C 10.835422 9.616996 8.775709 2.844961 4.841728 31 C 14.448192 13.297719 12.416889 6.479993 1.163874 32 H 2.156344 2.102926 3.136395 9.009051 16.499271 33 H 2.153263 3.245031 2.137705 6.584370 14.010515 34 H 4.380694 4.267329 3.733711 5.835276 13.226867 35 H 6.813687 5.651666 6.097817 7.868157 14.489717 36 H 6.324849 4.809573 4.209026 2.559797 9.756393 37 H 9.182278 8.887663 7.651629 3.346874 7.722932 38 H 11.135600 10.574712 9.418576 4.084671 5.639602 39 H 13.408295 12.646484 11.571808 5.834673 3.499284 40 H 12.710191 11.291265 10.584356 4.870353 3.500496 41 H 10.257044 8.883303 8.147586 2.486304 5.657761 42 H 4.219309 2.510573 2.057415 4.770925 11.990682 43 H 3.989691 3.243159 2.081194 4.521573 11.794145 11 12 13 14 15 11 C 0.000000 12 C 2.097882 0.000000 13 C 3.487316 2.533046 0.000000 14 C 4.367633 3.299443 1.559993 0.000000 15 C 4.252834 3.831615 2.578832 1.570644 0.000000 16 C 4.427712 4.045179 3.617273 2.577617 1.401538 17 C 4.944659 5.057596 4.761333 3.849295 2.402827 18 C 5.338451 5.808068 5.141627 4.381283 2.810690 19 C 5.168247 5.644360 4.468778 3.880024 2.440075 20 C 4.617399 4.717301 3.187748 2.598324 1.398771 21 C 5.723045 4.671485 2.498738 1.486118 2.456460 22 C 6.866755 5.528188 3.556883 2.580303 3.657493 23 C 8.845440 7.171117 5.617910 4.756103 5.903072 24 C 9.055998 7.608255 5.668291 4.814852 5.818074 25 C 10.422161 9.034838 6.990203 6.187815 7.097956 26 C 11.522461 9.994886 8.108252 7.324412 8.309888 27 C 12.792532 11.320805 9.347286 8.587727 9.510243 28 C 13.070417 11.772699 9.613427 8.875392 9.666627 29 C 12.117524 10.976216 8.696631 7.969190 8.652334 30 C 10.772790 9.605759 7.353441 6.592953 7.318385 31 C 14.446693 13.182692 10.988737 10.272967 11.023728 32 H 1.081504 3.141354 4.475485 5.326859 5.009794 33 H 3.157246 1.079708 2.862667 3.405505 4.219644 34 H 4.569764 3.820707 3.856116 2.805652 2.181783 35 H 6.121396 6.762388 6.214554 5.466851 3.896400 36 H 6.010354 5.285950 2.908004 2.197341 2.686688 37 H 9.665917 7.884037 6.528803 5.703730 6.867877 38 H 11.486672 9.822718 8.149166 7.369790 8.446185 39 H 13.651600 12.097236 10.223860 9.472998 10.440057 40 H 12.514645 11.522320 9.151882 8.462659 9.022838 41 H 10.082432 9.077633 6.727774 5.985929 6.585471 42 H 3.759698 3.343601 1.087048 2.183975 2.840259 43 H 4.118089 2.776384 1.092092 2.162543 3.509233 16 17 18 19 20 16 C 0.000000 17 C 1.389993 0.000000 18 C 2.440749 1.398325 0.000000 19 C 2.811168 2.400109 1.388676 0.000000 20 C 2.397498 2.723227 2.374315 1.371253 0.000000 21 C 3.578457 4.712668 5.019994 4.309084 3.026280 22 C 4.545398 5.719724 6.145780 5.540282 4.330384 23 C 6.513605 7.714533 8.317673 7.868008 6.716845 24 C 6.617878 7.710261 8.084359 7.467476 6.358654 25 C 7.928838 8.933649 9.189398 8.509681 7.477787 26 C 9.053261 10.095785 10.445058 9.833792 8.791719 27 C 10.283560 11.264245 11.523969 10.867514 9.881420 28 C 10.525339 11.404593 11.495031 10.744592 9.841052 29 C 9.581495 10.395488 10.371696 9.551111 8.691212 30 C 8.251987 9.122018 9.165234 8.364361 7.436713 31 C 11.888609 12.720683 12.750649 11.979635 11.128229 32 H 5.088002 5.352073 5.602053 5.501320 5.183287 33 H 4.367874 5.522741 6.420154 6.306866 5.294079 34 H 1.082587 2.133795 3.405958 3.892429 3.399583 35 H 3.404702 2.141128 1.089600 2.180617 3.381849 36 H 3.964176 4.877668 4.876121 3.929943 2.713058 37 H 7.376823 8.585399 9.266050 8.884832 7.746842 38 H 9.094855 10.205693 10.691562 10.169164 9.084056 39 H 11.162985 12.168684 12.488911 11.874608 10.876382 40 H 9.996183 10.712593 10.549735 9.664928 8.897070 41 H 7.588574 8.389003 8.318798 7.445710 6.559321 42 H 4.076573 5.031524 5.114625 4.194328 2.943041 43 H 4.483371 5.720062 6.182809 5.515572 4.197899 21 22 23 24 25 21 C 0.000000 22 C 1.382091 0.000000 23 C 3.805350 2.438415 0.000000 24 C 3.540039 2.236042 1.408978 0.000000 25 C 4.822244 3.621679 2.562508 1.475535 0.000000 26 C 6.043135 4.749126 3.027353 2.514688 1.405282 27 C 7.245256 6.010109 4.415413 3.787185 2.428119 28 C 7.443379 6.358493 5.233896 4.279287 2.803937 29 C 6.496411 5.572721 4.986285 3.768714 2.428345 30 C 5.127102 4.185699 3.809644 2.487783 1.406069 31 C 8.826479 7.775603 6.641133 5.712068 4.236738 32 H 6.657145 7.853880 9.890376 10.057137 11.404588 33 H 4.673992 5.282246 6.610072 7.220870 8.667098 34 H 3.901396 4.644684 6.318648 6.650873 8.025238 35 H 6.059065 7.147297 9.271962 9.006972 10.053687 36 H 1.084085 2.088202 4.471123 3.878028 4.939996 37 H 4.852159 3.501221 1.080829 2.240832 2.945841 38 H 6.225325 4.863156 2.719392 2.752295 2.170095 39 H 8.178707 6.897117 5.066372 4.661753 3.410612 40 H 6.977069 6.213623 5.931558 4.635960 3.411493 41 H 4.500837 3.800009 4.087274 2.679774 2.153216 42 H 2.703626 3.884599 6.093254 5.901328 7.097483 43 H 2.757807 3.450365 5.175256 5.348215 6.663666 26 27 28 29 30 26 C 0.000000 27 C 1.388877 0.000000 28 C 2.416959 1.405009 0.000000 29 C 2.797811 2.434273 1.405907 0.000000 30 C 2.423039 2.797119 2.416451 1.387791 0.000000 31 C 3.726390 2.457314 1.432801 2.458824 3.726296 32 H 12.535820 13.790174 14.020825 13.024997 11.693912 33 H 9.513170 10.866842 11.434460 10.748221 9.379148 34 H 9.035173 10.320022 10.701398 9.870558 8.521623 35 H 11.306615 12.341792 12.260643 11.119827 9.965866 36 H 6.270998 7.347125 7.339513 6.244180 4.941026 37 H 2.888559 4.224806 5.278326 5.316995 4.326960 38 H 1.083864 2.130995 3.390982 3.881542 3.413521 39 H 2.149210 1.083943 2.161480 3.416354 3.881054 40 H 3.881930 3.416104 2.161998 1.084129 2.149130 41 H 3.402182 3.880288 3.400756 2.146192 1.083207 42 H 8.301896 9.454914 9.569661 8.550103 7.260872 43 H 7.673064 8.925526 9.288835 8.479808 7.153248 31 32 33 34 35 31 C 0.000000 32 H 15.383616 0.000000 33 H 12.854852 4.172098 0.000000 34 H 12.091236 5.300687 3.921897 0.000000 35 H 13.474471 6.238678 7.399070 4.269485 0.000000 36 H 8.660323 6.851632 5.457040 4.524221 5.862984 37 H 6.612826 10.725807 7.217720 7.074652 10.206358 38 H 4.586377 12.528710 9.237943 8.948740 11.580675 39 H 2.679933 14.667862 11.577467 11.131489 13.308666 40 H 2.681367 13.373031 11.380906 10.385107 11.240571 41 H 4.602152 10.958466 8.962638 7.971927 9.104647 42 H 10.895589 4.603742 3.842388 4.549441 6.150123 43 H 10.665827 5.145367 2.774304 4.544687 7.263840 36 37 38 39 40 36 H 0.000000 37 H 5.549166 0.000000 38 H 6.625204 2.215241 0.000000 39 H 8.346929 4.664174 2.451872 0.000000 40 H 6.567656 6.341997 4.965629 4.311549 0.000000 41 H 4.135491 4.814256 4.308490 4.964229 2.477400 42 H 2.688913 7.066532 8.473263 10.385114 8.889337 43 H 3.309968 6.005202 7.634835 9.744664 9.013518 41 42 43 41 H 0.000000 42 H 6.528444 0.000000 43 H 6.649490 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): 0.3100069 0.0578066 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 2787.7129840160 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-59935.chk" B after Tr= -0.000010 0.000030 -0.000042 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= 37871427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1099. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1706 176. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1099. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1720 222. Error on total polarization charges = 0.01041 SCF Done: E(RB3LYP) = -1754.75209943 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 0.000003758 0.000004775 -0.000003169 2 9 -0.000002830 0.000002156 0.000001020 3 9 -0.000005261 -0.000002770 -0.000002961 4 8 -0.000000101 0.000005664 0.000000389 5 1 -0.000004154 -0.000000328 -0.000001190 6 7 -0.000002474 -0.000000524 -0.000003766 7 7 -0.000006457 0.000000522 0.000001597 8 7 0.000004824 0.000002258 -0.000002274 9 7 -0.000000980 0.000000089 -0.000000183 10 7 0.000003333 -0.000001254 -0.000000851 11 6 0.000003415 -0.000006615 0.000003105 12 6 -0.000003072 0.000001372 0.000000172 13 6 0.000002811 0.000003043 -0.000001283 14 6 0.000001249 -0.000010064 0.000004550 15 6 -0.000004793 0.000011230 -0.000006050 16 6 -0.000003277 -0.000004396 0.000003398 17 6 0.000006157 0.000002856 0.000001817 18 6 -0.000000435 0.000002597 -0.000002086 19 6 -0.000003459 0.000000038 -0.000001300 20 6 0.000011546 0.000000560 0.000008668 21 6 0.000001392 0.000002682 -0.000004741 22 6 -0.000003062 -0.000004693 -0.000003324 23 6 -0.000005350 -0.000002676 0.000005134 24 6 0.000001823 -0.000001388 0.000000147 25 6 0.000001060 -0.000000600 -0.000001251 26 6 -0.000002310 -0.000000224 0.000004457 27 6 0.000001434 -0.000002472 -0.000002667 28 6 0.000001862 0.000000143 -0.000000333 29 6 0.000001826 -0.000002262 -0.000000258 30 6 0.000001831 0.000002612 0.000002138 31 6 -0.000000789 -0.000000030 0.000001993 32 1 -0.000000893 -0.000000644 0.000000040 33 1 -0.000000782 -0.000001228 -0.000002824 34 1 -0.000001105 0.000001601 -0.000002007 35 1 0.000001430 0.000003953 0.000002095 36 1 0.000001514 -0.000000302 0.000001056 37 1 -0.000000283 0.000000045 -0.000000735 38 1 -0.000001464 -0.000000004 -0.000000162 39 1 0.000000093 -0.000001090 0.000000362 40 1 0.000002190 0.000000142 0.000000735 41 1 0.000001306 -0.000000581 0.000001131 42 1 0.000000083 -0.000001782 0.000000161 43 1 -0.000001605 -0.000002410 -0.000000749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011546 RMS 0.000003155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007541 RMS 0.000001520 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= -3.06D-08 DEPred=-3.00D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.00D-03 DXMaxT set to 1.35D-01 ITU= 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00236 0.00601 0.00880 0.01058 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 0.02037 0.02084 0.02092 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 0.03524 0.04404 Eigenvalues --- 0.05473 0.05731 0.06485 0.06802 0.07637 Eigenvalues --- 0.07862 0.08264 0.09399 0.12180 0.12961 Eigenvalues --- 0.15618 0.15836 0.15856 0.15999 0.16000 Eigenvalues --- 0.16001 0.16005 0.16009 0.16014 0.16071 Eigenvalues --- 0.16239 0.17758 0.20243 0.21757 0.22030 Eigenvalues --- 0.22408 0.22949 0.23051 0.23572 0.23721 Eigenvalues --- 0.23878 0.24035 0.24315 0.24708 0.24977 Eigenvalues --- 0.25006 0.25048 0.25071 0.25625 0.25776 Eigenvalues --- 0.26414 0.27314 0.31277 0.32764 0.33556 Eigenvalues --- 0.34363 0.34633 0.34992 0.35083 0.35280 Eigenvalues --- 0.35374 0.35395 0.35425 0.35546 0.35614 Eigenvalues --- 0.35873 0.35926 0.36144 0.36942 0.38463 Eigenvalues --- 0.38834 0.39768 0.40542 0.41161 0.41900 Eigenvalues --- 0.42503 0.43139 0.44072 0.44752 0.44845 Eigenvalues --- 0.45376 0.45924 0.46137 0.46148 0.47576 Eigenvalues --- 0.48192 0.49611 0.50317 0.50578 0.51012 Eigenvalues --- 0.52455 0.53042 0.53258 0.54523 0.54952 Eigenvalues --- 0.58732 0.64372 1.25547 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.61219454D-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: 1.06456 -0.06456 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00019864 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 3.38087 -0.00000 -0.00000 -0.00002 -0.00002 3.38085 R2 3.20002 0.00001 0.00000 0.00002 0.00002 3.20004 R3 2.56551 0.00000 -0.00000 0.00000 0.00000 2.56551 R4 2.61892 -0.00001 -0.00000 -0.00002 -0.00002 2.61890 R5 1.83168 0.00000 0.00000 0.00001 0.00001 1.83169 R6 2.68138 -0.00000 -0.00000 -0.00001 -0.00001 2.68137 R7 2.57928 -0.00000 -0.00000 -0.00001 -0.00001 2.57927 R8 2.50311 -0.00000 -0.00000 0.00000 0.00000 2.50311 R9 2.57743 -0.00000 -0.00000 -0.00001 -0.00001 2.57742 R10 2.50224 0.00000 0.00000 0.00000 0.00000 2.50224 R11 2.55463 0.00000 0.00000 0.00000 0.00000 2.55464 R12 2.73977 0.00000 -0.00000 0.00000 0.00000 2.73978 R13 2.54529 0.00000 -0.00000 0.00000 0.00000 2.54530 R14 2.53645 0.00000 -0.00000 0.00000 0.00000 2.53646 R15 2.19940 -0.00000 -0.00000 -0.00000 -0.00000 2.19940 R16 2.04375 -0.00000 -0.00000 -0.00000 -0.00000 2.04375 R17 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R18 2.94796 0.00000 -0.00000 0.00001 0.00001 2.94797 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 2.96809 0.00000 0.00000 0.00002 0.00002 2.96811 R22 2.80836 -0.00000 -0.00000 -0.00001 -0.00001 2.80835 R23 2.64852 0.00000 0.00000 0.00001 0.00001 2.64853 R24 2.64329 -0.00000 -0.00000 -0.00001 -0.00001 2.64329 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 2.64245 0.00000 -0.00000 -0.00000 -0.00000 2.64245 R28 2.62422 -0.00000 -0.00000 -0.00000 -0.00000 2.62421 R29 2.05905 -0.00000 0.00000 -0.00000 -0.00000 2.05905 R30 2.59129 0.00000 0.00000 0.00001 0.00001 2.59130 R31 2.61177 0.00000 -0.00000 0.00001 0.00001 2.61178 R32 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04863 R33 2.66258 0.00000 0.00000 0.00000 0.00000 2.66259 R34 2.04247 -0.00000 0.00000 -0.00000 -0.00000 2.04247 R35 2.78836 0.00000 -0.00000 0.00000 0.00000 2.78836 R36 2.65560 0.00000 0.00000 0.00001 0.00001 2.65560 R37 2.65709 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 2.65678 R43 2.70760 0.00000 0.00000 0.00000 0.00000 2.70761 R44 2.62255 -0.00000 -0.00000 -0.00000 -0.00000 2.62254 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 1.55059 0.00000 -0.00000 0.00001 0.00001 1.55059 A2 1.90965 0.00000 0.00000 0.00000 0.00000 1.90966 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 2.11332 0.00000 -0.00000 0.00001 0.00000 2.11333 A7 2.25804 -0.00000 -0.00000 -0.00001 -0.00001 2.25803 A8 1.96363 0.00000 -0.00000 0.00001 0.00000 1.96363 A9 2.01090 0.00000 0.00000 0.00001 0.00001 2.01092 A10 2.15051 -0.00000 -0.00000 -0.00001 -0.00001 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 2.21431 -0.00000 -0.00000 -0.00002 -0.00002 2.21429 A14 2.14128 0.00000 0.00000 0.00001 0.00001 2.14130 A15 1.96609 0.00000 -0.00000 0.00001 0.00000 1.96609 A16 1.87671 0.00000 0.00000 0.00001 0.00001 1.87672 A17 1.90433 -0.00000 -0.00000 -0.00001 -0.00001 1.90431 A18 1.91814 -0.00000 -0.00000 -0.00000 -0.00000 1.91814 A19 1.88416 -0.00000 -0.00000 -0.00001 -0.00001 1.88415 A20 1.91423 0.00000 0.00000 0.00001 0.00001 1.91424 A21 1.83065 0.00000 0.00000 0.00002 0.00002 1.83067 A22 1.95405 -0.00000 0.00000 -0.00000 0.00000 1.95405 A23 1.95488 0.00000 0.00000 0.00001 0.00001 1.95489 A24 1.93595 0.00000 -0.00000 -0.00000 -0.00000 1.93594 A25 1.92347 0.00000 -0.00000 -0.00001 -0.00001 1.92347 A26 1.86612 -0.00000 -0.00000 -0.00002 -0.00002 1.86610 A27 2.09743 -0.00000 0.00000 -0.00001 -0.00001 2.09742 A28 2.12913 -0.00000 -0.00000 -0.00001 -0.00001 2.12912 A29 2.05556 0.00000 0.00000 0.00001 0.00002 2.05558 A30 2.07350 -0.00000 -0.00000 -0.00001 -0.00002 2.07348 A31 2.13545 0.00000 0.00000 0.00002 0.00002 2.13548 A32 2.07312 -0.00000 -0.00000 -0.00001 -0.00001 2.07311 A33 2.06216 -0.00000 0.00000 -0.00001 -0.00001 2.06215 A34 2.08780 -0.00000 -0.00000 -0.00001 -0.00001 2.08779 A35 2.13230 0.00000 0.00000 0.00001 0.00001 2.13232 A36 2.07516 -0.00000 -0.00000 -0.00001 -0.00001 2.07516 A37 2.06369 0.00000 0.00000 0.00002 0.00002 2.06371 A38 2.14331 -0.00000 -0.00000 -0.00001 -0.00001 2.14330 A39 2.07162 0.00000 0.00000 0.00001 0.00001 2.07163 A40 2.04375 0.00000 0.00000 0.00001 0.00001 2.04376 A41 2.08338 0.00000 0.00000 0.00001 0.00001 2.08338 A42 2.15541 -0.00000 -0.00000 -0.00001 -0.00002 2.15539 A43 2.23716 0.00000 -0.00000 0.00000 0.00000 2.23717 A44 2.03567 0.00000 0.00000 0.00001 0.00001 2.03568 A45 2.01035 -0.00000 0.00000 -0.00001 -0.00001 2.01034 A46 1.96166 -0.00000 0.00000 -0.00000 -0.00000 1.96166 A47 2.19344 0.00000 -0.00000 0.00001 0.00001 2.19345 A48 2.12704 0.00000 -0.00000 -0.00001 -0.00001 2.12703 A49 1.95362 -0.00000 -0.00000 -0.00001 -0.00001 1.95361 A50 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A51 2.23102 0.00000 0.00000 0.00001 0.00001 2.23102 A52 1.99523 -0.00000 0.00000 -0.00000 -0.00000 1.99523 A53 2.10064 -0.00000 -0.00000 -0.00000 -0.00000 2.10064 A54 2.18728 0.00000 -0.00000 0.00001 0.00001 2.18729 A55 2.12193 0.00000 -0.00000 0.00000 0.00000 2.12193 A56 2.08333 0.00000 0.00000 0.00000 0.00000 2.08334 A57 2.07792 -0.00000 -0.00000 -0.00000 -0.00000 2.07792 A58 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A59 2.10832 -0.00000 -0.00000 -0.00000 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0.05834 -0.00000 -0.00000 0.00001 0.00001 0.05835 D59 -3.14072 0.00000 0.00000 0.00003 0.00003 -3.14069 D60 -0.04549 -0.00000 0.00000 -0.00002 -0.00002 -0.04551 D61 0.05045 0.00000 0.00001 0.00006 0.00007 0.05052 D62 -3.13751 -0.00000 0.00001 0.00001 0.00002 -3.13749 D63 -3.11538 -0.00000 -0.00000 -0.00005 -0.00005 -3.11543 D64 0.07327 -0.00000 -0.00000 -0.00001 -0.00001 0.07326 D65 0.07324 -0.00000 -0.00000 -0.00000 -0.00000 0.07324 D66 -3.02129 0.00000 -0.00000 0.00004 0.00004 -3.02126 D67 -0.03429 0.00000 -0.00000 0.00003 0.00003 -0.03427 D68 3.05797 -0.00000 -0.00000 -0.00001 -0.00001 3.05796 D69 3.07058 0.00000 -0.00000 0.00003 0.00003 3.07061 D70 -0.03120 -0.00000 0.00000 -0.00003 -0.00003 -0.03122 D71 0.06425 0.00000 0.00000 0.00009 0.00009 0.06434 D72 -3.13032 0.00000 0.00001 0.00005 0.00006 -3.13026 D73 -3.07542 0.00000 -0.00000 0.00006 0.00006 -3.07536 D74 0.01319 0.00000 0.00000 0.00003 0.00003 0.01322 D75 0.00397 0.00000 -0.00000 0.00007 0.00007 0.00404 D76 3.13670 0.00000 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0.00000 0.00000 0.00002 0.00002 -0.00373 D95 -0.00092 -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 0.00000 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 0.00011 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 0.001084 0.000006 NO RMS Displacement 0.000199 0.000004 NO Predicted change in Energy=-3.369014D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174207 5.334281 7.729134 2 9 0 -0.349088 7.451276 1.365302 3 9 0 2.903023 10.173486 4.808995 4 8 0 2.668782 5.922827 5.013930 5 1 0 1.720453 5.727476 4.968821 6 7 0 5.256485 6.048497 1.668735 7 7 0 4.961237 8.129033 2.529220 8 7 0 4.756502 7.179300 3.486481 9 7 0 1.852708 7.721121 8.754177 10 7 0 -0.049135 9.150859 16.000361 11 6 0 5.257046 7.398164 1.465432 12 6 0 4.934311 5.951318 2.949865 13 6 0 4.376237 7.546893 4.836396 14 6 0 2.857152 7.325631 5.113917 15 6 0 1.977288 8.111758 4.077193 16 6 0 1.169543 7.415649 3.167632 17 6 0 0.429644 8.138803 2.239365 18 6 0 0.423780 9.536956 2.218327 19 6 0 1.249627 10.224807 3.097674 20 6 0 2.011409 9.506969 3.983533 21 6 0 2.501238 7.840632 6.461742 22 6 0 2.168324 7.118068 7.591899 23 6 0 1.758442 5.492923 9.363003 24 6 0 1.629453 6.843110 9.744556 25 6 0 1.271439 7.317520 11.095100 26 6 0 1.095489 6.424794 12.166038 27 6 0 0.755975 6.891504 13.429319 28 6 0 0.586882 8.270005 13.641907 29 6 0 0.762453 9.172009 12.577889 30 6 0 1.101500 8.695130 11.319479 31 6 0 0.236043 8.755835 14.943370 32 1 0 5.487361 7.853546 0.511896 33 1 0 4.819879 5.042821 3.521972 34 1 0 1.136997 6.334154 3.131524 35 1 0 -0.264986 10.039516 1.539899 36 1 0 2.501071 8.917564 6.586082 37 1 0 1.619242 4.614384 9.976992 38 1 0 1.225619 5.357887 12.026261 39 1 0 0.622821 6.196171 14.250123 40 1 0 0.632313 10.235607 12.742698 41 1 0 1.237349 9.385377 10.495805 42 1 0 4.628598 8.595300 4.973620 43 1 0 4.940290 6.937037 5.545331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165685 0.000000 3 F 5.698797 5.463119 0.000000 4 O 2.821936 4.975558 4.262038 0.000000 5 H 2.824859 4.498870 4.603371 0.969291 0.000000 6 N 6.836591 5.786390 5.693465 4.231115 4.847385 7 N 6.528191 5.478468 3.689635 4.036890 4.714001 8 N 5.298344 5.535379 3.761592 2.875831 3.677325 9 N 2.617456 7.714674 4.762533 4.229573 4.280308 10 N 9.376711 14.736468 11.619281 11.768981 11.685285 11 C 7.279936 5.607280 4.941988 4.633311 5.250944 12 C 5.553406 5.716207 5.040754 3.064931 3.801996 13 C 4.255880 5.863986 3.011661 2.363157 3.221956 14 C 3.357267 4.934357 2.864500 1.418922 1.966529 15 C 4.592367 3.633540 2.375551 2.479327 2.558470 16 C 5.113584 2.357096 3.647559 2.808033 2.529370 17 C 6.406747 1.357609 4.106158 4.197916 3.864015 18 C 7.148110 2.382234 3.641892 5.090910 4.874292 19 C 6.798715 3.639983 2.380120 4.918646 4.893757 20 C 5.609577 4.080803 1.385860 3.786810 3.916633 21 C 2.827548 5.852320 2.887077 2.408777 2.702567 22 C 1.789068 6.724500 4.197609 2.885305 3.002479 23 C 1.693386 8.499414 6.629987 4.464076 4.400602 24 C 2.575897 8.631129 6.088773 4.930106 4.905158 25 C 4.009732 9.864733 7.094627 6.393619 6.345168 26 C 4.694567 10.945152 8.452571 7.340290 7.257876 27 C 6.076877 12.127449 9.470545 8.684235 8.594488 28 C 6.789621 12.339424 9.327813 9.180715 9.108890 29 C 6.342840 11.398182 8.120389 8.450133 8.407169 30 C 5.033546 10.135927 6.915015 7.064134 7.037112 31 C 8.216368 13.653138 10.574880 10.608390 10.529296 32 H 8.331399 5.912213 5.525032 5.651582 6.210793 33 H 4.978428 6.096729 5.626232 2.761805 3.488347 34 H 4.818046 2.564361 4.546782 2.461505 2.020925 35 H 8.148345 2.595486 4.554252 6.133761 5.856037 36 H 3.775357 6.126169 2.212904 3.386478 3.660814 37 H 2.424687 9.278118 7.698046 5.238849 5.131374 38 H 4.400645 10.978070 8.837003 7.181550 7.084414 39 H 6.758176 12.982237 10.495392 9.464033 9.357726 40 H 7.178875 11.754181 8.252493 9.081912 9.052098 41 H 4.994351 9.466974 5.977909 6.639970 6.645388 42 H 4.924544 6.253488 2.344223 3.314305 4.084329 43 H 3.871568 6.761257 3.894515 2.543768 3.487514 6 7 8 9 10 6 N 0.000000 7 N 2.270734 0.000000 8 N 2.198385 1.363912 0.000000 9 N 8.036595 6.969895 6.039389 0.000000 10 N 15.593901 14.409011 13.549110 7.626817 0.000000 11 C 1.364893 1.324129 2.093581 8.051064 15.572144 12 C 1.324588 2.218132 1.351855 6.805771 14.331338 13 C 3.613046 2.450342 1.449827 4.663428 12.115723 14 C 4.388297 3.428307 2.505493 3.796948 11.414579 15 C 4.561891 3.361617 2.990393 4.694923 12.138701 16 C 4.562772 3.910681 3.608851 5.636445 13.006731 17 C 5.290878 4.540864 4.604090 6.681492 13.806465 18 C 5.985519 4.761032 5.093059 6.932275 13.795550 19 C 5.961405 4.300170 4.660951 6.215158 13.012282 20 C 5.277294 3.565840 3.633268 5.096419 12.197411 21 C 5.811716 4.647526 3.791537 2.385400 9.960239 22 C 6.764954 5.869680 4.853543 1.346913 8.930374 23 C 8.470344 7.994221 6.809240 2.311800 7.791171 24 C 8.888513 8.050805 7.003925 1.342236 6.875933 25 C 10.312486 9.362023 8.369938 2.445545 5.400614 26 C 11.298179 10.522200 9.450238 3.727551 4.841862 27 C 12.620483 11.748526 10.721338 4.873196 3.516126 28 C 13.042129 11.943478 11.032137 5.078729 2.596676 29 C 12.205011 10.940445 10.128031 4.232553 3.517448 30 C 10.835379 9.617001 8.775685 2.844957 4.841725 31 C 14.448199 13.297800 12.416937 6.479996 1.163873 32 H 2.156336 2.102925 3.136386 9.009076 16.499344 33 H 2.153253 3.245034 2.137714 6.584327 14.010477 34 H 4.380813 4.267220 3.733776 5.835251 13.226780 35 H 6.814065 5.651735 6.097981 7.867998 14.489350 36 H 6.324883 4.809608 4.209044 2.559783 9.756364 37 H 9.182230 8.887688 7.651663 3.346879 7.722957 38 H 11.135671 10.574871 9.418733 4.084685 5.639601 39 H 13.408354 12.646635 11.571942 5.834682 3.499291 40 H 12.710134 11.291252 10.584305 4.870349 3.500489 41 H 10.256967 8.883255 8.147505 2.486299 5.657754 42 H 4.219326 2.510607 2.057425 4.770992 11.990782 43 H 3.989672 3.243181 2.081186 4.521575 11.794194 11 12 13 14 15 11 C 0.000000 12 C 2.097871 0.000000 13 C 3.487312 2.533043 0.000000 14 C 4.367631 3.299462 1.559998 0.000000 15 C 4.252919 3.831756 2.578841 1.570655 0.000000 16 C 4.427806 4.045388 3.617303 2.577625 1.401542 17 C 4.944828 5.057858 4.761357 3.849298 2.402819 18 C 5.338703 5.808343 5.141650 4.381291 2.810687 19 C 5.168514 5.644595 4.468789 3.880026 2.440067 20 C 4.617580 4.717465 3.187740 2.598324 1.398767 21 C 5.723056 4.671470 2.498730 1.486113 2.456442 22 C 6.866750 5.528153 3.556904 2.580302 3.657469 23 C 8.845440 7.171096 5.617990 4.756123 5.903049 24 C 9.056015 7.608233 5.668348 4.814861 5.818029 25 C 10.422192 9.034821 6.990262 6.187819 7.097892 26 C 11.522542 9.994927 8.108394 7.324436 8.309803 27 C 12.792613 11.320839 9.347414 8.587742 9.510147 28 C 13.070466 11.772689 9.613487 8.875392 9.666542 29 C 12.117532 10.976160 8.696617 7.969175 8.652271 30 C 10.772787 9.605696 7.353416 6.592939 7.318336 31 C 14.446749 13.182686 10.988798 10.272967 11.023638 32 H 1.081503 3.141342 4.475482 5.326847 5.009853 33 H 3.157232 1.079708 2.862674 3.405555 4.219831 34 H 4.569768 3.820884 3.856164 2.805680 2.181801 35 H 6.121693 6.762697 6.214581 5.466857 3.896396 36 H 6.010410 5.285957 2.907986 2.197342 2.686670 37 H 9.665904 7.884009 6.528887 5.703751 6.867857 38 H 11.486786 9.822806 8.149374 7.369831 8.446094 39 H 13.651708 12.097302 10.224032 9.473023 10.439950 40 H 12.514630 11.522235 9.151817 8.462633 9.022786 41 H 10.082391 9.077527 6.727670 5.985902 6.585453 42 H 3.759716 3.343604 1.087049 2.183979 2.840219 43 H 4.118076 2.776351 1.092093 2.162541 3.509242 16 17 18 19 20 16 C 0.000000 17 C 1.389993 0.000000 18 C 2.440755 1.398324 0.000000 19 C 2.811170 2.400100 1.388674 0.000000 20 C 2.397509 2.723230 2.374325 1.371259 0.000000 21 C 3.578433 4.712629 5.019953 4.309035 3.026241 22 C 4.545356 5.719661 6.145709 5.540207 4.330332 23 C 6.513547 7.714441 8.317567 7.867908 6.716789 24 C 6.617798 7.710139 8.084218 7.467342 6.358571 25 C 7.928730 8.933485 9.189207 8.509502 7.477676 26 C 9.053098 10.095544 10.444793 9.833569 8.791593 27 C 10.283384 11.263983 11.523677 10.867267 9.881278 28 C 10.525201 11.404380 11.494779 10.744363 9.840912 29 C 9.581412 10.395352 10.371520 9.550927 8.691090 30 C 8.251928 9.121917 9.165095 8.364206 7.436608 31 C 11.888462 12.720454 12.750378 11.979389 11.128080 32 H 5.088049 5.352198 5.602288 5.501592 5.183465 33 H 4.368160 5.523074 6.420470 6.307116 5.294257 34 H 1.082587 2.133788 3.405958 3.892431 3.399598 35 H 3.404713 2.141139 1.089600 2.180607 3.381853 36 H 3.964153 4.877625 4.876071 3.929884 2.713011 37 H 7.376768 8.585310 9.265945 8.884734 7.746789 38 H 9.094660 10.205410 10.691265 10.168932 9.083933 39 H 11.162779 12.168378 12.488578 11.874338 10.876232 40 H 9.996132 10.712500 10.549597 9.664765 8.896955 41 H 7.588579 8.388988 8.318745 7.445612 6.559241 42 H 4.076546 5.031476 5.114573 4.194272 2.942973 43 H 4.483420 5.720103 6.182831 5.515564 4.197869 21 22 23 24 25 21 C 0.000000 22 C 1.382095 0.000000 23 C 3.805365 2.438423 0.000000 24 C 3.540046 2.236049 1.408980 0.000000 25 C 4.822247 3.621685 2.562515 1.475536 0.000000 26 C 6.043155 4.749142 3.027357 2.514693 1.405284 27 C 7.245269 6.010119 4.415416 3.787187 2.428121 28 C 7.443379 6.358499 5.233904 4.279291 2.803939 29 C 6.496398 5.572723 4.986297 3.768718 2.428345 30 C 5.127090 4.185701 3.809659 2.487790 1.406071 31 C 8.826479 7.775610 6.641144 5.712073 4.236742 32 H 6.657159 7.853877 9.890373 10.057159 11.404628 33 H 4.673980 5.282206 6.610040 7.220832 8.667061 34 H 3.901408 4.644686 6.318639 6.650846 8.025187 35 H 6.059012 7.147207 9.271824 9.006792 10.053444 36 H 1.084086 2.088198 4.471124 3.878020 4.939978 37 H 4.852173 3.501228 1.080829 2.240837 2.945857 38 H 6.225360 4.863178 2.719389 2.752299 2.170097 39 H 8.178727 6.897131 5.066373 4.661756 3.410615 40 H 6.977048 6.213622 5.931573 4.635966 3.411495 41 H 4.500813 3.800009 4.087294 2.679784 2.153219 42 H 2.703644 3.884656 6.093375 5.901430 7.097588 43 H 2.757764 3.450363 5.175349 5.348266 6.663720 26 27 28 29 30 26 C 0.000000 27 C 1.388873 0.000000 28 C 2.416956 1.405009 0.000000 29 C 2.797807 2.434272 1.405906 0.000000 30 C 2.423040 2.797120 2.416450 1.387790 0.000000 31 C 3.726389 2.457318 1.432803 2.458823 3.726297 32 H 12.535904 13.790263 14.020889 13.025025 11.693926 33 H 9.513191 10.866852 11.434424 10.748141 9.379063 34 H 9.035064 10.319904 10.701323 9.870538 8.521625 35 H 11.306278 12.341420 12.260320 11.119596 9.965683 36 H 6.271002 7.347120 7.339491 6.244140 4.940985 37 H 2.888568 4.224816 5.278346 5.317020 4.326988 38 H 1.083865 2.130990 3.390978 3.881539 3.413523 39 H 2.149208 1.083945 2.161482 3.416354 3.881057 40 H 3.881928 3.416104 2.161997 1.084131 2.149129 41 H 3.402184 3.880288 3.400753 2.146189 1.083206 42 H 8.302098 9.455103 9.569769 8.550121 7.260876 43 H 7.673242 8.925684 9.288891 8.479757 7.153180 31 32 33 34 35 31 C 0.000000 32 H 15.383690 0.000000 33 H 12.854819 4.172082 0.000000 34 H 12.091153 5.300629 3.922194 0.000000 35 H 13.474120 6.238971 7.399421 4.269489 0.000000 36 H 8.660299 6.851700 5.457038 4.524232 5.862918 37 H 6.612849 10.725790 7.217681 7.074645 10.206219 38 H 4.586375 12.528822 9.238014 8.948593 11.580300 39 H 2.679938 14.667976 11.577509 11.131337 13.308241 40 H 2.681364 13.373041 11.380796 10.385120 11.240387 41 H 4.602149 10.958446 8.962514 7.971993 9.104567 42 H 10.895698 4.603765 3.842392 4.549437 6.150071 43 H 10.665885 5.145362 2.774263 4.544773 7.263867 36 37 38 39 40 36 H 0.000000 37 H 5.549167 0.000000 38 H 6.625227 2.215229 0.000000 39 H 8.346935 4.664177 2.451866 0.000000 40 H 6.567604 6.342027 4.965627 4.311550 0.000000 41 H 4.135429 4.814290 4.308493 4.964231 2.477396 42 H 2.688914 7.066658 8.473539 10.385354 8.889290 43 H 3.309899 6.005306 7.635113 9.744887 9.013396 41 42 43 41 H 0.000000 42 H 6.528347 0.000000 43 H 6.649310 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): 0.3099927 0.0578076 0.0546149 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 2787.7101972713 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-59935.chk" B after Tr= 0.000231 -0.000122 0.000073 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 3.11D-15 for 784. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2609 1224. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 784. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3020 858. Error on total polarization charges = 0.01041 SCF Done: E(RB3LYP) = -1754.75209943 A.U. after 6 cycles NFock= 6 Conv=0.83D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005436 0.000001629 -0.000002940 2 9 -0.000001532 0.000001621 -0.000000610 3 9 -0.000000097 0.000000938 -0.000001504 4 8 -0.000002484 0.000004072 0.000000490 5 1 0.000001420 0.000001376 0.000000472 6 7 0.000003935 0.000001332 0.000001702 7 7 0.000009437 -0.000001373 0.000002117 8 7 -0.000005127 -0.000000393 -0.000001158 9 7 -0.000002006 -0.000000260 -0.000001068 10 7 0.000001239 -0.000000307 0.000002123 11 6 -0.000010700 -0.000001055 -0.000006131 12 6 -0.000000907 -0.000001392 0.000001098 13 6 0.000000396 -0.000002498 -0.000001194 14 6 0.000000969 -0.000004101 0.000000855 15 6 -0.000003187 0.000003655 -0.000003290 16 6 -0.000000028 0.000001181 0.000000896 17 6 0.000000617 0.000000731 0.000001447 18 6 0.000000468 0.000004277 0.000000653 19 6 0.000001235 0.000000831 0.000000300 20 6 0.000001013 0.000000054 0.000002883 21 6 -0.000000367 0.000001298 0.000000227 22 6 0.000001860 -0.000002320 0.000000406 23 6 0.000003738 0.000000877 0.000003363 24 6 -0.000002467 -0.000002258 -0.000002106 25 6 0.000000216 -0.000000547 0.000000231 26 6 -0.000000928 -0.000001022 0.000000020 27 6 0.000000330 -0.000001746 0.000000994 28 6 0.000000534 0.000000097 0.000001601 29 6 0.000001279 0.000000049 0.000000662 30 6 0.000002582 -0.000000164 0.000000768 31 6 0.000002789 -0.000001506 -0.000002283 32 1 -0.000000525 -0.000000110 -0.000000092 33 1 -0.000001445 -0.000000268 -0.000001281 34 1 -0.000000758 0.000001820 0.000000334 35 1 0.000001436 0.000002095 0.000001302 36 1 0.000001172 -0.000001123 0.000000291 37 1 -0.000000213 -0.000000295 -0.000001203 38 1 -0.000001452 0.000000535 -0.000000048 39 1 0.000000131 -0.000000255 -0.000000580 40 1 0.000002279 -0.000000966 0.000000549 41 1 0.000001316 -0.000000531 0.000000597 42 1 0.000000134 -0.000002688 0.000000283 43 1 -0.000000864 -0.000001292 -0.000001172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010700 RMS 0.000002183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005197 RMS 0.000001215 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= -2.89D-09 DEPred=-3.37D-09 R= 8.59D-01 Trust test= 8.59D-01 RLast= 6.84D-04 DXMaxT set to 1.35D-01 ITU= 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00244 0.00323 0.00796 0.00973 0.01089 Eigenvalues --- 0.01163 0.01458 0.01492 0.01604 0.01731 Eigenvalues --- 0.01739 0.01761 0.01935 0.02011 0.02018 Eigenvalues --- 0.02019 0.02075 0.02084 0.02098 0.02127 Eigenvalues --- 0.02129 0.02143 0.02161 0.02165 0.02197 Eigenvalues --- 0.02230 0.02245 0.02299 0.02350 0.02407 Eigenvalues --- 0.02444 0.02454 0.03380 0.03847 0.04645 Eigenvalues --- 0.05482 0.06114 0.06645 0.06890 0.07665 Eigenvalues --- 0.07934 0.08265 0.09407 0.12021 0.12888 Eigenvalues --- 0.15651 0.15709 0.15903 0.16000 0.16000 Eigenvalues --- 0.16004 0.16006 0.16010 0.16076 0.16097 Eigenvalues --- 0.16219 0.17876 0.20084 0.21183 0.22032 Eigenvalues --- 0.22417 0.23002 0.23083 0.23643 0.23745 Eigenvalues --- 0.23899 0.24044 0.24258 0.24750 0.24968 Eigenvalues --- 0.25014 0.25088 0.25123 0.25711 0.25780 Eigenvalues --- 0.26512 0.27338 0.31214 0.32803 0.33537 Eigenvalues --- 0.34363 0.34744 0.35000 0.35079 0.35307 Eigenvalues --- 0.35366 0.35394 0.35520 0.35555 0.35657 Eigenvalues --- 0.35877 0.35944 0.36093 0.37919 0.38545 Eigenvalues --- 0.38900 0.39542 0.40769 0.41175 0.41912 Eigenvalues --- 0.42485 0.43278 0.44321 0.44777 0.44893 Eigenvalues --- 0.45315 0.45846 0.46136 0.46169 0.47696 Eigenvalues --- 0.48172 0.49622 0.50506 0.50715 0.52084 Eigenvalues --- 0.52500 0.53303 0.54020 0.54517 0.55358 Eigenvalues --- 0.58738 0.64678 1.25820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.89304771D-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: 2.18030 -1.18030 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00037888 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38085 -0.00000 -0.00002 -0.00001 -0.00003 3.38082 R2 3.20004 0.00000 0.00002 -0.00000 0.00002 3.20005 R3 2.56551 0.00000 0.00000 0.00000 0.00000 2.56551 R4 2.61890 -0.00000 -0.00003 -0.00001 -0.00004 2.61886 R5 1.83169 -0.00000 0.00001 -0.00000 0.00001 1.83170 R6 2.68137 -0.00000 -0.00001 -0.00001 -0.00002 2.68136 R7 2.57927 -0.00000 -0.00001 0.00000 -0.00001 2.57927 R8 2.50311 0.00000 0.00000 0.00000 0.00000 2.50311 R9 2.57742 0.00000 -0.00001 0.00000 -0.00001 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 2.55463 R12 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R13 2.54530 0.00000 0.00000 0.00000 0.00001 2.54530 R14 2.53646 0.00000 0.00000 0.00000 0.00001 2.53646 R15 2.19940 0.00000 -0.00000 0.00000 -0.00000 2.19940 R16 2.04375 -0.00000 -0.00000 0.00000 0.00000 2.04375 R17 2.04035 -0.00000 -0.00000 0.00000 -0.00000 2.04035 R18 2.94797 0.00000 0.00001 0.00000 0.00002 2.94798 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 2.96811 0.00000 0.00002 -0.00000 0.00002 2.96813 R22 2.80835 0.00000 -0.00001 -0.00000 -0.00001 2.80833 R23 2.64853 -0.00000 0.00001 -0.00000 0.00001 2.64854 R24 2.64329 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 2.64245 0.00000 -0.00000 -0.00000 -0.00001 2.64244 R28 2.62421 -0.00000 -0.00001 0.00000 -0.00000 2.62421 R29 2.05905 -0.00000 -0.00000 -0.00000 -0.00000 2.05905 R30 2.59130 -0.00000 0.00001 0.00001 0.00002 2.59132 R31 2.61178 0.00000 0.00001 0.00000 0.00001 2.61179 R32 2.04863 -0.00000 0.00000 0.00000 0.00000 2.04863 R33 2.66259 -0.00000 0.00000 0.00000 0.00001 2.66259 R34 2.04247 -0.00000 -0.00000 0.00000 0.00000 2.04247 R35 2.78836 0.00000 0.00000 -0.00000 0.00000 2.78836 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 2.65678 -0.00000 -0.00000 -0.00000 -0.00000 2.65677 R43 2.70761 -0.00000 0.00000 0.00000 0.00001 2.70761 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 1.55059 0.00000 0.00001 0.00000 0.00001 1.55060 A2 1.90966 -0.00000 0.00001 -0.00001 -0.00000 1.90966 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 2.11333 0.00000 0.00001 0.00001 0.00001 2.11334 A7 2.25803 0.00000 -0.00001 -0.00001 -0.00001 2.25801 A8 1.96363 0.00000 0.00001 -0.00000 0.00000 1.96364 A9 2.01092 -0.00000 0.00001 -0.00001 0.00001 2.01092 A10 2.15051 0.00000 -0.00001 0.00000 -0.00001 2.15050 A11 2.12174 0.00000 -0.00001 0.00000 -0.00000 2.12174 A12 1.92759 -0.00000 0.00000 -0.00000 0.00000 1.92759 A13 2.21429 0.00000 -0.00002 0.00000 -0.00002 2.21427 A14 2.14130 0.00000 0.00002 0.00000 0.00002 2.14132 A15 1.96609 0.00000 0.00001 0.00000 0.00001 1.96610 A16 1.87672 -0.00000 0.00001 -0.00000 0.00001 1.87673 A17 1.90431 -0.00000 -0.00002 -0.00000 -0.00002 1.90429 A18 1.91814 -0.00000 -0.00000 -0.00000 -0.00000 1.91813 A19 1.88415 0.00000 -0.00001 0.00001 -0.00001 1.88415 A20 1.91424 0.00000 0.00001 -0.00000 0.00001 1.91424 A21 1.83067 -0.00000 0.00003 -0.00001 0.00002 1.83070 A22 1.95405 0.00000 0.00000 0.00000 0.00001 1.95406 A23 1.95489 -0.00000 0.00001 -0.00001 0.00000 1.95489 A24 1.93594 0.00000 -0.00001 0.00001 0.00000 1.93594 A25 1.92347 0.00000 -0.00001 0.00001 -0.00000 1.92346 A26 1.86610 -0.00000 -0.00003 0.00000 -0.00003 1.86607 A27 2.09742 -0.00000 -0.00001 -0.00000 -0.00001 2.09741 A28 2.12912 0.00000 -0.00001 0.00001 -0.00000 2.12912 A29 2.05558 0.00000 0.00002 -0.00000 0.00002 2.05559 A30 2.07348 0.00000 -0.00002 0.00000 -0.00001 2.07347 A31 2.13548 -0.00000 0.00003 0.00001 0.00004 2.13551 A32 2.07311 0.00000 -0.00001 -0.00001 -0.00002 2.07309 A33 2.06215 0.00000 -0.00001 -0.00000 -0.00001 2.06215 A34 2.08779 0.00000 -0.00001 0.00000 -0.00001 2.08778 A35 2.13232 -0.00000 0.00001 -0.00000 0.00001 2.13233 A36 2.07516 -0.00000 -0.00001 0.00000 -0.00001 2.07515 A37 2.06371 0.00000 0.00002 -0.00000 0.00002 2.06373 A38 2.14330 0.00000 -0.00002 -0.00000 -0.00002 2.14328 A39 2.07163 0.00000 0.00001 -0.00000 0.00001 2.07164 A40 2.04376 0.00000 0.00001 0.00000 0.00002 2.04378 A41 2.08338 -0.00000 0.00001 -0.00000 0.00000 2.08339 A42 2.15539 -0.00000 -0.00002 0.00000 -0.00002 2.15537 A43 2.23717 -0.00000 0.00000 -0.00001 -0.00000 2.23716 A44 2.03568 0.00000 0.00001 0.00001 0.00002 2.03569 A45 2.01034 0.00000 -0.00001 -0.00000 -0.00001 2.01033 A46 1.96166 -0.00000 -0.00000 0.00000 0.00000 1.96166 A47 2.19345 -0.00000 0.00001 0.00000 0.00001 2.19346 A48 2.12703 0.00000 -0.00001 -0.00000 -0.00001 2.12702 A49 1.95361 -0.00000 -0.00001 0.00000 -0.00001 1.95360 A50 2.09853 -0.00000 0.00000 -0.00001 -0.00000 2.09853 A51 2.23102 0.00000 0.00001 0.00001 0.00001 2.23104 A52 1.99523 -0.00000 -0.00000 -0.00000 -0.00000 1.99523 A53 2.10064 -0.00000 -0.00001 -0.00000 -0.00001 2.10062 A54 2.18729 0.00000 0.00001 0.00001 0.00001 2.18730 A55 2.12193 0.00000 0.00000 0.00000 0.00000 2.12194 A56 2.08334 -0.00000 0.00000 -0.00000 0.00000 2.08334 A57 2.07792 -0.00000 -0.00001 -0.00000 -0.00001 2.07791 A58 2.10633 0.00000 0.00000 0.00000 0.00001 2.10634 A59 2.10832 0.00000 -0.00000 0.00000 -0.00000 2.10832 A60 2.06852 -0.00000 -0.00000 -0.00000 -0.00001 2.06851 A61 2.09063 -0.00000 -0.00000 0.00000 0.00000 2.09063 A62 2.09813 0.00000 0.00000 0.00000 0.00000 2.09813 A63 2.09442 0.00000 0.00000 -0.00000 -0.00000 2.09442 A64 2.09432 -0.00000 -0.00000 -0.00000 -0.00000 2.09432 A65 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A66 2.09495 0.00000 -0.00000 0.00000 -0.00000 2.09495 A67 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A68 2.09369 0.00000 -0.00000 -0.00000 -0.00000 2.09369 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 2.08039 -0.00000 0.00000 -0.00000 0.00000 2.08040 A72 2.09577 -0.00000 -0.00000 -0.00000 -0.00000 2.09576 A73 3.14196 -0.00000 0.00000 -0.00000 0.00000 3.14196 A74 3.14138 -0.00000 0.00004 -0.00011 -0.00006 3.14132 D1 -0.00679 -0.00000 0.00010 -0.00018 -0.00007 -0.00687 D2 3.08611 -0.00000 0.00007 -0.00010 -0.00003 3.08608 D3 0.00154 0.00000 -0.00010 0.00019 0.00009 0.00163 D4 3.13717 0.00000 0.00001 0.00007 0.00008 3.13725 D5 -2.91227 -0.00000 0.00004 0.00004 0.00008 -2.91219 D6 -0.81140 0.00000 0.00006 0.00005 0.00010 -0.81130 D7 1.28463 -0.00000 0.00003 0.00004 0.00007 1.28470 D8 0.00199 0.00000 -0.00010 0.00017 0.00007 0.00207 D9 3.13620 -0.00000 0.00002 -0.00003 -0.00001 3.13619 D10 -0.00399 -0.00000 0.00002 -0.00006 -0.00004 -0.00402 D11 3.13784 -0.00000 0.00004 -0.00006 -0.00002 3.13782 D12 -0.00324 0.00000 -0.00011 0.00016 0.00005 -0.00319 D13 -3.12107 0.00000 -0.00005 0.00014 0.00009 -3.12098 D14 0.00076 -0.00001 0.00013 -0.00021 -0.00008 0.00068 D15 -3.13358 -0.00000 0.00001 -0.00001 0.00000 -3.13358 D16 0.00479 -0.00000 0.00006 -0.00007 -0.00001 0.00478 D17 -3.13703 -0.00000 0.00004 -0.00007 -0.00003 -3.13705 D18 3.12006 -0.00000 -0.00001 -0.00004 -0.00005 3.12001 D19 -0.02176 -0.00000 -0.00003 -0.00004 -0.00007 -0.02183 D20 1.78884 -0.00000 -0.00012 -0.00006 -0.00018 1.78867 D21 -0.32716 0.00000 -0.00013 -0.00006 -0.00018 -0.32734 D22 -2.40219 0.00000 -0.00014 -0.00005 -0.00019 -2.40238 D23 -1.32377 -0.00000 -0.00004 -0.00009 -0.00013 -1.32390 D24 2.84341 -0.00000 -0.00005 -0.00009 -0.00014 2.84327 D25 0.76838 -0.00000 -0.00006 -0.00009 -0.00015 0.76823 D26 0.01038 0.00000 -0.00008 0.00012 0.00004 0.01042 D27 -3.08464 0.00000 -0.00005 0.00004 -0.00000 -3.08464 D28 -0.00938 0.00000 -0.00000 0.00003 0.00003 -0.00935 D29 3.14061 -0.00000 0.00002 -0.00003 -0.00001 3.14060 D30 1.13016 0.00000 -0.00012 0.00015 0.00003 1.13019 D31 -0.98268 0.00000 -0.00014 0.00014 0.00001 -0.98268 D32 -3.04584 -0.00000 -0.00009 0.00013 0.00004 -3.04580 D33 -3.06079 0.00000 -0.00010 0.00015 0.00005 -3.06074 D34 1.10955 0.00000 -0.00012 0.00014 0.00002 1.10957 D35 -0.95361 -0.00000 -0.00007 0.00013 0.00006 -0.95355 D36 -0.97360 0.00000 -0.00010 0.00015 0.00005 -0.97354 D37 -3.08644 0.00000 -0.00011 0.00014 0.00003 -3.08641 D38 1.13359 -0.00000 -0.00007 0.00013 0.00006 1.13365 D39 -0.03747 -0.00000 0.00002 -0.00003 -0.00000 -0.03748 D40 -3.12852 -0.00000 -0.00002 -0.00003 -0.00005 -3.12857 D41 2.00093 -0.00000 0.00006 -0.00003 0.00003 2.00096 D42 -1.09011 -0.00000 0.00001 -0.00003 -0.00001 -1.09013 D43 -2.18462 0.00000 0.00003 -0.00002 0.00001 -2.18461 D44 1.00752 0.00000 -0.00002 -0.00001 -0.00003 1.00749 D45 0.12782 -0.00000 -0.00003 -0.00012 -0.00015 0.12767 D46 -3.01568 -0.00000 0.00000 -0.00009 -0.00009 -3.01577 D47 -1.90313 -0.00000 -0.00007 -0.00011 -0.00018 -1.90331 D48 1.23655 0.00000 -0.00004 -0.00008 -0.00011 1.23644 D49 2.27444 -0.00000 -0.00004 -0.00012 -0.00016 2.27428 D50 -0.86906 -0.00000 -0.00001 -0.00009 -0.00010 -0.86916 D51 -3.11220 -0.00000 -0.00002 -0.00001 -0.00003 -3.11223 D52 -0.02208 -0.00000 -0.00007 -0.00001 -0.00008 -0.02216 D53 -0.01906 0.00000 0.00002 -0.00001 0.00001 -0.01905 D54 3.07106 0.00000 -0.00003 -0.00001 -0.00004 3.07102 D55 0.04789 0.00000 -0.00001 0.00003 0.00002 0.04791 D56 -3.13263 -0.00000 0.00005 0.00000 0.00005 -3.13257 D57 -3.04432 0.00000 -0.00006 0.00004 -0.00002 -3.04434 D58 0.05835 -0.00000 0.00001 0.00000 0.00001 0.05837 D59 -3.14069 -0.00000 0.00004 -0.00002 0.00002 -3.14067 D60 -0.04551 0.00000 -0.00002 0.00001 -0.00002 -0.04553 D61 0.05052 -0.00000 0.00008 -0.00001 0.00007 0.05059 D62 -3.13749 0.00000 0.00002 0.00001 0.00003 -3.13746 D63 -3.11543 -0.00000 -0.00006 0.00002 -0.00004 -3.11547 D64 0.07326 -0.00000 -0.00002 0.00001 -0.00000 0.07326 D65 0.07324 -0.00000 -0.00000 0.00000 -0.00000 0.07324 D66 -3.02126 -0.00000 0.00004 -0.00001 0.00004 -3.02122 D67 -0.03427 -0.00000 0.00003 -0.00001 0.00002 -0.03425 D68 3.05796 0.00000 -0.00002 0.00000 -0.00001 3.05795 D69 3.07061 -0.00000 0.00003 -0.00003 0.00001 3.07061 D70 -0.03122 0.00000 -0.00003 0.00000 -0.00003 -0.03125 D71 0.06434 -0.00000 0.00010 -0.00004 0.00006 0.06440 D72 -3.13026 0.00000 0.00007 0.00004 0.00010 -3.13016 D73 -3.07536 -0.00000 0.00007 -0.00007 -0.00000 -3.07537 D74 0.01322 0.00000 0.00003 0.00001 0.00004 0.01326 D75 0.00404 -0.00000 0.00008 -0.00017 -0.00009 0.00395 D76 3.13676 -0.00000 0.00006 -0.00011 -0.00005 3.13671 D77 -3.13102 -0.00000 -0.00004 -0.00004 -0.00008 -3.13110 D78 0.00169 0.00000 -0.00006 0.00002 -0.00004 0.00165 D79 -3.08712 -0.00000 -0.00029 -0.00019 -0.00048 -3.08760 D80 0.05445 -0.00000 -0.00028 -0.00019 -0.00047 0.05398 D81 0.06385 -0.00000 -0.00027 -0.00026 -0.00053 0.06332 D82 -3.07776 -0.00000 -0.00026 -0.00025 -0.00051 -3.07828 D83 -3.13942 -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 0.00219 D86 -3.13480 -0.00000 -0.00003 -0.00002 -0.00005 -3.13486 D87 3.13956 0.00000 -0.00000 0.00000 -0.00000 3.13956 D88 -0.00083 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 0.00004 3.13642 D94 -0.00373 0.00000 0.00002 0.00001 0.00003 -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 0.00000 0.00001 0.00001 -0.00197 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 0.00011 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 0.002218 0.000006 NO RMS Displacement 0.000379 0.000004 NO Predicted change in Energy=-3.763888D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174288 5.334249 7.729135 2 9 0 -0.349272 7.451070 1.365614 3 9 0 2.902954 10.173460 4.809039 4 8 0 2.669017 5.922784 5.013974 5 1 0 1.720692 5.727392 4.968853 6 7 0 5.256568 6.048663 1.668592 7 7 0 4.961018 8.129167 2.529060 8 7 0 4.756598 7.179422 3.486372 9 7 0 1.852810 7.721083 8.754168 10 7 0 -0.049374 9.150986 16.000226 11 6 0 5.256775 7.398319 1.465241 12 6 0 4.934587 5.951460 2.949771 13 6 0 4.376384 7.546957 4.836319 14 6 0 2.857324 7.325589 5.113935 15 6 0 1.977331 8.111679 4.077273 16 6 0 1.169550 7.415515 3.167781 17 6 0 0.429515 8.138639 2.239599 18 6 0 0.423529 9.536789 2.218588 19 6 0 1.249395 10.224684 3.097881 20 6 0 2.011343 9.506891 3.983648 21 6 0 2.501460 7.840586 6.461766 22 6 0 2.168484 7.118020 7.591909 23 6 0 1.758536 5.492889 9.363018 24 6 0 1.629497 6.843082 9.744547 25 6 0 1.271426 7.317523 11.095066 26 6 0 1.094848 6.424776 12.165887 27 6 0 0.755291 6.891514 13.429142 28 6 0 0.586778 8.270070 13.641831 29 6 0 0.762969 9.172095 12.577935 30 6 0 1.102055 8.695189 11.319547 31 6 0 0.235896 8.755937 14.943271 32 1 0 5.486860 7.853718 0.511657 33 1 0 4.820441 5.042946 3.521909 34 1 0 1.137092 6.334019 3.131605 35 1 0 -0.265354 10.039325 1.540262 36 1 0 2.501325 8.917515 6.586133 37 1 0 1.619375 4.614346 9.977012 38 1 0 1.224482 5.357819 12.026028 39 1 0 0.621647 6.196160 14.249850 40 1 0 0.633276 10.235737 12.742822 41 1 0 1.238380 9.385458 10.495970 42 1 0 4.628686 8.595376 4.973568 43 1 0 4.940519 6.937102 5.545191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165451 0.000000 3 F 5.698761 5.463108 0.000000 4 O 2.821919 4.975566 4.262039 0.000000 5 H 2.824795 4.498795 4.603348 0.969296 0.000000 6 N 6.836741 5.786534 5.693492 4.231176 4.847408 7 N 6.528262 5.478376 3.689588 4.036854 4.713897 8 N 5.298493 5.535460 3.761610 2.875883 3.677345 9 N 2.617445 7.714454 4.762458 4.229554 4.280289 10 N 9.376732 14.736062 11.619138 11.768970 11.685261 11 C 7.280005 5.607180 4.941950 4.633271 5.250826 12 C 5.553604 5.716429 5.040803 3.065056 3.802108 13 C 4.256018 5.864027 3.011688 2.363177 3.221969 14 C 3.357267 4.934361 2.864510 1.418912 1.966524 15 C 4.592277 3.633535 2.375542 2.479334 2.558438 16 C 5.113426 2.357093 3.647558 2.808038 2.529304 17 C 6.406547 1.357612 4.106144 4.197921 3.863946 18 C 7.147911 2.382228 3.641885 5.090917 4.874228 19 C 6.798552 3.639975 2.380114 4.918647 4.893700 20 C 5.609471 4.080809 1.385840 3.786810 3.916596 21 C 2.827542 5.852278 2.887041 2.408763 2.702587 22 C 1.789051 6.724341 4.197562 2.885285 3.002463 23 C 1.693396 8.499164 6.629944 4.464075 4.400580 24 C 2.575900 8.630857 6.088707 4.930098 4.905133 25 C 4.009742 9.864418 7.094533 6.393609 6.345143 26 C 4.694593 10.944618 8.452520 7.340290 7.257776 27 C 6.076899 12.126907 9.470470 8.684229 8.594397 28 C 6.789639 12.339062 9.327688 9.180707 9.108870 29 C 6.342850 11.398033 8.120223 8.450121 8.407220 30 C 5.033554 10.135826 6.914857 7.064124 7.037176 31 C 8.216391 13.652761 10.574745 10.608382 10.529279 32 H 8.331437 5.912005 5.524967 5.651513 6.210626 33 H 4.978728 6.097098 5.626334 2.762064 3.488633 34 H 4.817946 2.564333 4.546797 2.461549 2.020907 35 H 8.148113 2.595498 4.554236 6.133769 5.855970 36 H 3.775342 6.126188 2.212864 3.386476 3.660857 37 H 2.424693 9.277863 7.698004 5.238845 5.131353 38 H 4.400679 10.977379 8.837002 7.181558 7.084245 39 H 6.758203 12.981565 10.495341 9.464030 9.357593 40 H 7.178883 11.754175 8.252287 9.081899 9.052196 41 H 4.994356 9.467096 5.977704 6.639963 6.645532 42 H 4.924649 6.253546 2.344264 3.314315 4.084334 43 H 3.871793 6.761281 3.894561 2.543768 3.487528 6 7 8 9 10 6 N 0.000000 7 N 2.270738 0.000000 8 N 2.198388 1.363910 0.000000 9 N 8.036663 6.969897 6.039459 0.000000 10 N 15.594011 14.409040 13.549206 7.626813 0.000000 11 C 1.364889 1.324131 2.093576 8.051063 15.572182 12 C 1.324591 2.218131 1.351854 6.805876 14.331476 13 C 3.613046 2.450348 1.449828 4.663507 12.115819 14 C 4.388314 3.428242 2.505508 3.796942 11.414565 15 C 4.561926 3.361496 2.990417 4.694829 12.138554 16 C 4.562846 3.910561 3.608899 5.636306 13.006509 17 C 5.290981 4.540748 4.604149 6.681297 13.806123 18 C 5.985631 4.760945 5.093127 6.932059 13.795145 19 C 5.961497 4.300103 4.661011 6.214959 13.011923 20 C 5.277339 3.565743 3.633293 5.096284 12.197187 21 C 5.811723 4.647459 3.791537 2.385401 9.960227 22 C 6.765018 5.869676 4.853611 1.346916 8.930378 23 C 8.470496 7.994300 6.809386 2.311803 7.791197 24 C 8.888633 8.050856 7.004044 1.342238 6.875940 25 C 10.312603 9.362068 8.370049 2.445541 5.400620 26 C 11.298433 10.522388 9.450497 3.727565 4.841861 27 C 12.620714 11.748689 10.721568 4.873203 3.516130 28 C 13.042240 11.943512 11.032237 5.078726 2.596677 29 C 12.205000 10.940347 10.127998 4.232538 3.517445 30 C 10.835360 9.616893 8.775641 2.844940 4.841724 31 C 14.448308 13.297829 12.417033 6.479994 1.163871 32 H 2.156329 2.102926 3.136381 9.009046 16.499350 33 H 2.153243 3.245038 2.137725 6.584512 14.010692 34 H 4.380858 4.267087 3.733817 5.835188 13.226655 35 H 6.814211 5.651671 6.098065 7.867738 14.488835 36 H 6.324862 4.809513 4.209007 2.559766 9.756317 37 H 9.182390 8.887774 7.651809 3.346887 7.723013 38 H 11.136044 10.575182 9.419120 4.084713 5.639598 39 H 13.408665 12.646880 11.572255 5.834695 3.499297 40 H 12.710035 11.291055 10.584173 4.870329 3.500482 41 H 10.256834 8.883015 8.147326 2.486270 5.657749 42 H 4.219342 2.510660 2.057435 4.771039 11.990835 43 H 3.989641 3.243222 2.081174 4.521737 11.794408 11 12 13 14 15 11 C 0.000000 12 C 2.097864 0.000000 13 C 3.487312 2.533034 0.000000 14 C 4.367564 3.299524 1.560006 0.000000 15 C 4.252804 3.831863 2.578860 1.570667 0.000000 16 C 4.427679 4.045552 3.617331 2.577632 1.401545 17 C 4.944708 5.058040 4.761388 3.849300 2.402812 18 C 5.338619 5.808516 5.141693 4.381301 2.810685 19 C 5.168457 5.644734 4.468831 3.880034 2.440060 20 C 4.617497 4.717557 3.187759 2.598329 1.398764 21 C 5.722990 4.671511 2.498727 1.486106 2.456422 22 C 6.866743 5.528258 3.556977 2.580298 3.657398 23 C 8.845519 7.171284 5.618125 4.756136 5.902968 24 C 9.056066 7.608389 5.668468 4.814866 5.817931 25 C 10.422239 9.034972 6.990374 6.187816 7.097775 26 C 11.522727 9.995220 8.108659 7.324467 8.309639 27 C 12.792776 11.321106 9.347649 8.587761 9.509976 28 C 13.070506 11.772830 9.613586 8.875383 9.666410 29 C 12.117448 10.976176 8.696578 7.969141 8.652191 30 C 10.772693 9.605702 7.353361 6.592905 7.318274 31 C 14.446787 13.182824 10.988893 10.272957 11.023502 32 H 1.081504 3.141336 4.475484 5.326757 5.009686 33 H 3.157222 1.079708 2.862679 3.405706 4.220050 34 H 4.569605 3.821046 3.856201 2.805716 2.181826 35 H 6.121638 6.762895 6.214630 5.466866 3.896393 36 H 6.010324 5.285960 2.907942 2.197347 2.686693 37 H 9.665993 7.884200 6.529014 5.703759 6.867779 38 H 11.487090 9.823224 8.149769 7.369893 8.445901 39 H 13.651953 12.097649 10.224347 9.473057 10.439752 40 H 12.514452 11.522159 9.151677 8.462581 9.022741 41 H 10.082177 9.077412 6.727467 5.985845 6.585457 42 H 3.759760 3.343594 1.087049 2.183984 2.840245 43 H 4.118098 2.776280 1.092095 2.162546 3.509259 16 17 18 19 20 16 C 0.000000 17 C 1.389993 0.000000 18 C 2.440761 1.398321 0.000000 19 C 2.811173 2.400091 1.388672 0.000000 20 C 2.397521 2.723233 2.374339 1.371268 0.000000 21 C 3.578409 4.712588 5.019906 4.308981 3.026195 22 C 4.545248 5.719518 6.145558 5.540070 4.330236 23 C 6.513398 7.714232 8.317346 7.867722 6.716676 24 C 6.617634 7.709907 8.083963 7.467120 6.358430 25 C 7.928546 8.933216 9.188903 8.509233 7.477505 26 C 9.052793 10.095107 10.444331 9.833205 8.791384 27 C 10.283079 11.263539 11.523196 10.866882 9.881053 28 C 10.524999 11.404073 11.494420 10.744043 9.840711 29 C 9.581330 10.395211 10.371321 9.550706 8.690932 30 C 8.251874 9.121816 9.164941 8.364022 7.436470 31 C 11.888255 12.720135 12.750000 11.979052 11.127870 32 H 5.087846 5.351980 5.602112 5.501467 5.183331 33 H 4.368466 5.523392 6.420756 6.307343 5.294434 34 H 1.082588 2.133774 3.405952 3.892432 3.399619 35 H 3.404724 2.141150 1.089600 2.180596 3.381859 36 H 3.964185 4.877643 4.876083 3.929876 2.713001 37 H 7.376620 8.585101 9.265723 8.884550 7.746679 38 H 9.094266 10.204858 10.690706 10.168521 9.083712 39 H 11.162405 12.167837 12.488007 11.873900 10.875987 40 H 9.996132 10.712471 10.549503 9.664607 8.896821 41 H 7.588661 8.389069 8.318770 7.445546 6.559158 42 H 4.076587 5.031524 5.114637 4.194336 2.943006 43 H 4.483432 5.720121 6.182868 5.515607 4.197892 21 22 23 24 25 21 C 0.000000 22 C 1.382099 0.000000 23 C 3.805375 2.438429 0.000000 24 C 3.540054 2.236056 1.408984 0.000000 25 C 4.822246 3.621688 2.562529 1.475538 0.000000 26 C 6.043184 4.749164 3.027370 2.514700 1.405288 27 C 7.245286 6.010134 4.415430 3.787192 2.428124 28 C 7.443372 6.358504 5.233927 4.279297 2.803943 29 C 6.496368 5.572715 4.986322 3.768722 2.428346 30 C 5.127058 4.185693 3.809685 2.487795 1.406073 31 C 8.826471 7.775616 6.641171 5.712082 4.236749 32 H 6.657069 7.853842 9.890424 10.057180 11.404645 33 H 4.674101 5.282396 6.610315 7.221069 8.667290 34 H 3.901438 4.644646 6.318560 6.650760 8.025088 35 H 6.058953 7.147028 9.271554 9.006482 10.053068 36 H 1.084086 2.088194 4.471117 3.878007 4.939950 37 H 4.852180 3.501231 1.080829 2.240849 2.945892 38 H 6.225418 4.863215 2.719390 2.752309 2.170100 39 H 8.178758 6.897152 5.066383 4.661762 3.410620 40 H 6.977000 6.213609 5.931601 4.635970 3.411497 41 H 4.500756 3.799992 4.087326 2.679792 2.153221 42 H 2.703614 3.884698 6.093476 5.901517 7.097664 43 H 2.757789 3.450501 5.175574 5.348485 6.663938 26 27 28 29 30 26 C 0.000000 27 C 1.388869 0.000000 28 C 2.416952 1.405009 0.000000 29 C 2.797801 2.434267 1.405903 0.000000 30 C 2.423039 2.797119 2.416451 1.387789 0.000000 31 C 3.726389 2.457322 1.432806 2.458822 3.726298 32 H 12.536056 13.790395 14.020899 13.024912 11.693805 33 H 9.513562 10.867195 11.434643 10.748236 9.379149 34 H 9.034837 10.319682 10.701214 9.870552 8.521664 35 H 11.305707 12.340822 12.259867 11.119342 9.965487 36 H 6.271011 7.347114 7.339451 6.244068 4.940911 37 H 2.888591 4.224848 5.278397 5.317077 4.327043 38 H 1.083864 2.130983 3.390972 3.881532 3.413523 39 H 2.149206 1.083947 2.161483 3.416352 3.881058 40 H 3.881923 3.416101 2.161995 1.084132 2.149129 41 H 3.402185 3.880286 3.400751 2.146187 1.083206 42 H 8.302347 9.455319 9.569828 8.550016 7.260753 43 H 7.673674 8.926079 9.289102 8.479776 7.153171 31 32 33 34 35 31 C 0.000000 32 H 15.383696 0.000000 33 H 12.855033 4.172070 0.000000 34 H 12.091042 5.300386 3.922533 0.000000 35 H 13.473641 6.238819 7.399732 4.269487 0.000000 36 H 8.660256 6.851594 5.457110 4.524307 5.862916 37 H 6.612906 10.725852 7.217955 7.074565 10.205947 38 H 4.586373 12.529091 9.238513 8.948261 11.579612 39 H 2.679943 14.668188 11.577931 11.131040 13.307528 40 H 2.681361 13.372834 11.380803 10.385217 11.240261 41 H 4.602147 10.958208 8.962483 7.972165 9.104585 42 H 10.895750 4.603821 3.842375 4.549483 6.150139 43 H 10.666093 5.145400 2.774152 4.544796 7.263908 36 37 38 39 40 36 H 0.000000 37 H 5.549158 0.000000 38 H 6.625272 2.215211 0.000000 39 H 8.346947 4.664198 2.451858 0.000000 40 H 6.567506 6.342092 4.965622 4.311549 0.000000 41 H 4.135315 4.814351 4.308497 4.964231 2.477392 42 H 2.688829 7.066753 8.473935 10.385663 8.889060 43 H 3.309873 6.005516 7.635726 9.745395 9.013280 41 42 43 41 H 0.000000 42 H 6.528042 0.000000 43 H 6.649097 1.781534 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): 0.3099876 0.0578082 0.0546160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7135262611 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-59935.chk" B after Tr= 0.000396 -0.000235 0.000136 Rot= 1.000000 0.000004 -0.000001 -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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1641. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1752 551. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2399 1534. Error on total polarization charges = 0.01041 SCF Done: E(RB3LYP) = -1754.75209943 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 0.000000935 -0.000003540 0.000003424 2 9 0.000000076 0.000001586 -0.000001220 3 9 0.000006868 0.000004950 0.000002346 4 8 -0.000006899 0.000000500 -0.000002924 5 1 0.000006309 0.000002281 0.000000088 6 7 -0.000004448 0.000000973 0.000003680 7 7 0.000000034 -0.000003371 -0.000002512 8 7 -0.000004007 -0.000002676 0.000003487 9 7 0.000000829 -0.000001120 -0.000001541 10 7 0.000002641 0.000001096 0.000006000 11 6 0.000002237 0.000004205 -0.000006458 12 6 0.000000635 -0.000003228 -0.000001675 13 6 -0.000000643 -0.000005962 -0.000001678 14 6 0.000005833 0.000002339 -0.000000817 15 6 -0.000002487 -0.000003157 -0.000000534 16 6 0.000002138 0.000006674 -0.000002216 17 6 -0.000004381 -0.000003432 -0.000000456 18 6 0.000001861 0.000008254 0.000004071 19 6 0.000006245 -0.000000118 0.000003190 20 6 -0.000011230 -0.000000594 -0.000006560 21 6 -0.000004999 0.000000142 0.000005474 22 6 -0.000003332 0.000003080 0.000001528 23 6 -0.000001801 0.000005107 -0.000001245 24 6 0.000001885 -0.000004101 -0.000003440 25 6 -0.000000054 -0.000001271 0.000002863 26 6 0.000000090 -0.000001767 -0.000004998 27 6 -0.000000095 -0.000001982 0.000004521 28 6 0.000001990 0.000000774 0.000004461 29 6 0.000001180 0.000002955 0.000000450 30 6 0.000002516 -0.000002339 -0.000000360 31 6 -0.000000455 -0.000003879 -0.000008090 32 1 -0.000000664 0.000000285 0.000000020 33 1 -0.000002071 0.000000514 0.000000794 34 1 -0.000000008 0.000002063 0.000003922 35 1 0.000001169 0.000000065 0.000000536 36 1 0.000001457 -0.000001821 -0.000000869 37 1 -0.000000761 -0.000000354 -0.000001904 38 1 -0.000001666 0.000001086 0.000000197 39 1 0.000000276 0.000000493 -0.000001517 40 1 0.000002523 -0.000001929 0.000000387 41 1 0.000001314 -0.000000510 0.000000316 42 1 0.000000489 -0.000002802 0.000000034 43 1 -0.000001525 0.000000529 -0.000000774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011230 RMS 0.000003184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007727 RMS 0.000001851 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= -4.02D-09 DEPred=-3.76D-09 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.20D-03 DXMaxT set to 1.35D-01 ITU= 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00160 0.00245 0.00794 0.00964 0.01095 Eigenvalues --- 0.01165 0.01465 0.01497 0.01612 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 0.02253 0.02332 0.02372 0.02443 Eigenvalues --- 0.02449 0.02486 0.03629 0.04246 0.04753 Eigenvalues --- 0.05490 0.06477 0.06520 0.06960 0.07697 Eigenvalues --- 0.07865 0.08262 0.09404 0.12079 0.12955 Eigenvalues --- 0.15739 0.15776 0.15965 0.16000 0.16001 Eigenvalues --- 0.16004 0.16007 0.16010 0.16078 0.16238 Eigenvalues --- 0.16719 0.18098 0.20077 0.21555 0.22038 Eigenvalues --- 0.22412 0.23010 0.23329 0.23696 0.23778 Eigenvalues --- 0.23901 0.24086 0.24381 0.24782 0.24968 Eigenvalues --- 0.25019 0.25115 0.25241 0.25775 0.26128 Eigenvalues --- 0.26501 0.27770 0.31077 0.32841 0.34002 Eigenvalues --- 0.34352 0.34600 0.35017 0.35116 0.35279 Eigenvalues --- 0.35377 0.35396 0.35532 0.35562 0.35752 Eigenvalues --- 0.35889 0.35986 0.36165 0.36916 0.38690 Eigenvalues --- 0.38865 0.39699 0.40770 0.41337 0.41903 Eigenvalues --- 0.42475 0.43716 0.44702 0.44735 0.45077 Eigenvalues --- 0.45422 0.45984 0.46124 0.46192 0.47725 Eigenvalues --- 0.48290 0.49610 0.50472 0.50753 0.52218 Eigenvalues --- 0.52448 0.53347 0.54473 0.54753 0.58178 Eigenvalues --- 0.61773 0.65611 1.26756 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.76157150D-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: 2.04408 -1.04408 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00044367 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38082 0.00000 -0.00003 0.00001 -0.00002 3.38080 R2 3.20005 -0.00000 0.00002 -0.00002 0.00000 3.20006 R3 2.56551 0.00000 0.00000 0.00000 0.00001 2.56552 R4 2.61886 0.00001 -0.00004 0.00002 -0.00002 2.61884 R5 1.83170 -0.00001 0.00001 -0.00001 -0.00000 1.83170 R6 2.68136 -0.00000 -0.00002 0.00001 -0.00001 2.68134 R7 2.57927 0.00000 -0.00001 0.00001 -0.00000 2.57926 R8 2.50311 0.00000 0.00001 -0.00000 0.00000 2.50312 R9 2.57742 0.00000 -0.00001 0.00000 -0.00000 2.57741 R10 2.50224 -0.00000 0.00000 -0.00000 0.00000 2.50225 R11 2.55463 -0.00000 -0.00000 -0.00000 -0.00000 2.55463 R12 2.73978 -0.00000 0.00000 -0.00001 -0.00000 2.73977 R13 2.54530 -0.00000 0.00001 -0.00000 0.00000 2.54530 R14 2.53646 -0.00000 0.00001 -0.00000 0.00000 2.53646 R15 2.19940 0.00001 -0.00000 0.00000 0.00000 2.19940 R16 2.04375 -0.00000 0.00000 -0.00000 0.00000 2.04375 R17 2.04035 -0.00000 -0.00000 0.00000 0.00000 2.04035 R18 2.94798 -0.00000 0.00002 -0.00002 0.00000 2.94798 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 2.96813 0.00000 0.00002 -0.00001 0.00001 2.96814 R22 2.80833 0.00000 -0.00001 0.00001 -0.00000 2.80833 R23 2.64854 -0.00000 0.00001 -0.00001 -0.00000 2.64854 R24 2.64328 0.00000 -0.00001 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 2.64244 0.00000 -0.00001 0.00000 -0.00000 2.64244 R28 2.62421 0.00000 -0.00000 0.00000 0.00000 2.62421 R29 2.05905 -0.00000 -0.00000 -0.00000 -0.00000 2.05904 R30 2.59132 -0.00001 0.00002 -0.00001 0.00001 2.59133 R31 2.61179 -0.00000 0.00001 -0.00000 0.00000 2.61179 R32 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R33 2.66259 -0.00000 0.00001 -0.00001 0.00000 2.66260 R34 2.04247 -0.00000 0.00000 -0.00000 -0.00000 2.04247 R35 2.78836 0.00000 0.00000 -0.00000 0.00000 2.78836 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 2.04820 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 2.65677 R43 2.70761 -0.00000 0.00001 -0.00001 0.00000 2.70761 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 0.00001 -0.00001 0.00000 1.55060 A2 1.90966 -0.00000 -0.00000 -0.00000 -0.00000 1.90965 A3 1.78923 0.00000 -0.00001 0.00001 0.00000 1.78924 A4 1.78548 0.00000 -0.00001 0.00001 -0.00000 1.78548 A5 1.91154 -0.00000 0.00000 0.00000 0.00000 1.91154 A6 2.11334 0.00000 0.00001 -0.00000 0.00001 2.11335 A7 2.25801 0.00000 -0.00002 -0.00000 -0.00002 2.25800 A8 1.96364 -0.00000 0.00000 -0.00000 -0.00000 1.96363 A9 2.01092 -0.00000 0.00001 -0.00001 -0.00000 2.01092 A10 2.15050 0.00000 -0.00001 0.00001 0.00000 2.15050 A11 2.12174 0.00000 -0.00000 0.00000 -0.00000 2.12174 A12 1.92759 -0.00000 0.00000 -0.00001 -0.00000 1.92759 A13 2.21427 0.00000 -0.00002 0.00002 -0.00001 2.21427 A14 2.14132 -0.00000 0.00002 -0.00001 0.00001 2.14133 A15 1.96610 -0.00000 0.00001 -0.00001 -0.00000 1.96610 A16 1.87673 0.00000 0.00001 -0.00000 0.00001 1.87675 A17 1.90429 0.00000 -0.00002 0.00001 -0.00001 1.90428 A18 1.91813 0.00000 -0.00000 0.00001 0.00000 1.91814 A19 1.88415 0.00000 -0.00001 0.00000 -0.00000 1.88415 A20 1.91424 -0.00000 0.00001 -0.00001 0.00000 1.91425 A21 1.83070 -0.00000 0.00002 -0.00003 -0.00000 1.83069 A22 1.95406 -0.00000 0.00001 -0.00000 0.00000 1.95406 A23 1.95489 -0.00000 0.00000 0.00000 0.00000 1.95489 A24 1.93594 0.00000 0.00000 0.00001 0.00001 1.93595 A25 1.92346 0.00000 -0.00000 0.00002 0.00001 1.92348 A26 1.86607 -0.00000 -0.00003 0.00001 -0.00002 1.86605 A27 2.09741 -0.00001 -0.00001 0.00000 -0.00001 2.09741 A28 2.12912 0.00001 -0.00000 0.00001 0.00000 2.12912 A29 2.05559 -0.00000 0.00002 -0.00001 0.00001 2.05560 A30 2.07347 0.00000 -0.00002 0.00001 -0.00000 2.07346 A31 2.13551 -0.00001 0.00004 -0.00002 0.00001 2.13553 A32 2.07309 0.00000 -0.00002 0.00001 -0.00001 2.07307 A33 2.06215 0.00000 -0.00001 0.00001 -0.00000 2.06214 A34 2.08778 0.00000 -0.00001 0.00001 0.00000 2.08779 A35 2.13233 -0.00000 0.00001 -0.00001 0.00000 2.13233 A36 2.07515 0.00000 -0.00001 0.00001 0.00000 2.07515 A37 2.06373 -0.00000 0.00002 -0.00002 0.00000 2.06374 A38 2.14328 0.00000 -0.00002 0.00001 -0.00000 2.14328 A39 2.07164 -0.00000 0.00001 -0.00001 -0.00000 2.07164 A40 2.04378 0.00000 0.00002 -0.00001 0.00000 2.04378 A41 2.08339 -0.00000 0.00000 -0.00000 -0.00000 2.08339 A42 2.15537 0.00000 -0.00002 0.00001 -0.00001 2.15537 A43 2.23716 -0.00000 -0.00000 0.00001 0.00000 2.23717 A44 2.03569 -0.00000 0.00002 -0.00001 0.00000 2.03570 A45 2.01033 0.00000 -0.00002 0.00001 -0.00001 2.01032 A46 1.96166 -0.00000 0.00000 0.00000 0.00000 1.96166 A47 2.19346 0.00000 0.00001 -0.00000 0.00001 2.19347 A48 2.12702 0.00000 -0.00001 -0.00000 -0.00001 2.12701 A49 1.95360 0.00000 -0.00001 0.00001 -0.00000 1.95360 A50 2.09853 -0.00000 -0.00000 -0.00001 -0.00001 2.09851 A51 2.23104 0.00000 0.00002 0.00000 0.00002 2.23105 A52 1.99523 0.00000 -0.00000 0.00000 -0.00000 1.99522 A53 2.10062 -0.00000 -0.00001 -0.00000 -0.00001 2.10061 A54 2.18730 -0.00000 0.00001 -0.00000 0.00001 2.18731 A55 2.12194 0.00000 0.00001 0.00000 0.00001 2.12195 A56 2.08334 -0.00000 0.00000 -0.00001 -0.00000 2.08334 A57 2.07791 0.00000 -0.00001 0.00000 -0.00001 2.07790 A58 2.10634 -0.00000 0.00001 -0.00000 0.00000 2.10634 A59 2.10832 0.00000 -0.00000 0.00000 0.00000 2.10833 A60 2.06851 -0.00000 -0.00001 -0.00000 -0.00001 2.06851 A61 2.09063 -0.00000 0.00000 0.00000 0.00000 2.09064 A62 2.09813 0.00000 0.00000 -0.00000 0.00000 2.09813 A63 2.09442 0.00000 -0.00000 -0.00000 -0.00000 2.09442 A64 2.09432 -0.00000 -0.00000 -0.00000 -0.00000 2.09432 A65 2.09392 -0.00000 0.00000 -0.00000 0.00000 2.09392 A66 2.09495 0.00000 -0.00000 0.00000 0.00000 2.09495 A67 2.09014 -0.00000 0.00000 -0.00000 0.00000 2.09015 A68 2.09369 0.00000 -0.00000 0.00000 -0.00000 2.09369 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 2.08040 -0.00000 0.00000 -0.00000 -0.00000 2.08039 A72 2.09576 -0.00000 -0.00000 0.00000 -0.00000 2.09576 A73 3.14196 -0.00000 0.00000 -0.00000 -0.00000 3.14196 A74 3.14132 0.00000 -0.00007 0.00010 0.00003 3.14135 D1 -0.00687 0.00000 -0.00008 0.00012 0.00004 -0.00683 D2 3.08608 0.00000 -0.00004 0.00009 0.00005 3.08613 D3 0.00163 -0.00000 0.00009 -0.00012 -0.00002 0.00161 D4 3.13725 -0.00000 0.00008 -0.00004 0.00004 3.13729 D5 -2.91219 0.00000 0.00008 0.00004 0.00012 -2.91207 D6 -0.81130 0.00000 0.00010 0.00003 0.00013 -0.81117 D7 1.28470 -0.00000 0.00007 0.00003 0.00011 1.28481 D8 0.00207 -0.00000 0.00008 -0.00011 -0.00004 0.00203 D9 3.13619 -0.00000 -0.00001 -0.00000 -0.00001 3.13618 D10 -0.00402 0.00000 -0.00004 0.00007 0.00003 -0.00399 D11 3.13782 0.00000 -0.00002 0.00004 0.00002 3.13784 D12 -0.00319 -0.00000 0.00005 -0.00006 -0.00001 -0.00320 D13 -3.12098 -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 -3.13358 D16 0.00478 -0.00000 -0.00001 -0.00000 -0.00002 0.00477 D17 -3.13705 -0.00000 -0.00003 0.00002 -0.00000 -3.13706 D18 3.12001 -0.00000 -0.00005 -0.00001 -0.00006 3.11994 D19 -0.02183 0.00000 -0.00007 0.00002 -0.00005 -0.02188 D20 1.78867 0.00000 -0.00018 0.00001 -0.00018 1.78849 D21 -0.32734 0.00000 -0.00019 0.00001 -0.00019 -0.32753 D22 -2.40238 0.00000 -0.00020 0.00001 -0.00019 -2.40257 D23 -1.32390 -0.00000 -0.00014 0.00001 -0.00012 -1.32403 D24 2.84327 -0.00000 -0.00015 0.00001 -0.00013 2.84314 D25 0.76823 -0.00000 -0.00015 0.00002 -0.00014 0.76809 D26 0.01042 -0.00000 0.00004 -0.00009 -0.00005 0.01037 D27 -3.08464 -0.00000 -0.00000 -0.00006 -0.00006 -3.08469 D28 -0.00935 0.00000 0.00003 -0.00000 0.00003 -0.00932 D29 3.14060 0.00000 -0.00001 0.00004 0.00003 3.14062 D30 1.13019 -0.00000 0.00003 -0.00001 0.00002 1.13021 D31 -0.98268 0.00000 0.00001 0.00001 0.00001 -0.98266 D32 -3.04580 -0.00000 0.00004 -0.00002 0.00003 -3.04578 D33 -3.06074 -0.00000 0.00005 -0.00001 0.00003 -3.06071 D34 1.10957 0.00000 0.00003 0.00000 0.00003 1.10960 D35 -0.95355 -0.00000 0.00006 -0.00002 0.00004 -0.95351 D36 -0.97354 -0.00000 0.00005 -0.00002 0.00004 -0.97351 D37 -3.08641 0.00000 0.00003 0.00000 0.00003 -3.08638 D38 1.13365 -0.00000 0.00007 -0.00002 0.00004 1.13369 D39 -0.03748 0.00000 -0.00001 0.00000 -0.00001 -0.03748 D40 -3.12857 0.00000 -0.00005 0.00005 -0.00000 -3.12857 D41 2.00096 -0.00000 0.00003 -0.00003 -0.00000 2.00096 D42 -1.09013 -0.00000 -0.00001 0.00002 0.00000 -1.09013 D43 -2.18461 0.00000 0.00001 -0.00000 0.00001 -2.18460 D44 1.00749 0.00000 -0.00003 0.00005 0.00001 1.00750 D45 0.12767 0.00000 -0.00016 0.00004 -0.00012 0.12755 D46 -3.01577 -0.00000 -0.00009 0.00002 -0.00008 -3.01584 D47 -1.90331 0.00000 -0.00018 0.00006 -0.00012 -1.90343 D48 1.23644 0.00000 -0.00012 0.00004 -0.00008 1.23636 D49 2.27428 -0.00000 -0.00017 0.00004 -0.00013 2.27415 D50 -0.86916 -0.00000 -0.00010 0.00002 -0.00009 -0.86924 D51 -3.11223 0.00000 -0.00003 0.00002 -0.00001 -3.11224 D52 -0.02216 0.00000 -0.00008 0.00006 -0.00003 -0.02219 D53 -0.01905 -0.00000 0.00001 -0.00002 -0.00001 -0.01906 D54 3.07102 0.00000 -0.00004 0.00001 -0.00003 3.07098 D55 0.04791 0.00000 0.00002 0.00004 0.00006 0.04797 D56 -3.13257 -0.00000 0.00006 -0.00005 0.00000 -3.13257 D57 -3.04434 0.00000 -0.00002 0.00009 0.00006 -3.04427 D58 0.05837 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0.00006 0.00001 3.13671 D77 -3.13110 -0.00000 -0.00008 0.00002 -0.00007 -3.13117 D78 0.00165 -0.00000 -0.00004 -0.00002 -0.00006 0.00159 D79 -3.08760 -0.00000 -0.00051 -0.00010 -0.00060 -3.08821 D80 0.05398 -0.00000 -0.00049 -0.00009 -0.00058 0.05340 D81 0.06332 -0.00000 -0.00055 -0.00006 -0.00061 0.06271 D82 -3.07828 -0.00000 -0.00054 -0.00005 -0.00059 -3.07887 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 0.00219 -0.00000 -0.00001 -0.00001 -0.00002 0.00217 D86 -3.13486 -0.00000 -0.00005 -0.00001 -0.00007 -3.13492 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 -3.14084 D93 3.13642 0.00000 0.00004 0.00001 0.00005 3.13647 D94 -0.00369 0.00000 0.00003 0.00000 0.00004 -0.00366 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 3.13922 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 0.00000 -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 0.00043 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 0.002722 0.000006 NO RMS Displacement 0.000444 0.000004 NO Predicted change in Energy=-2.542606D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174555 5.334225 7.729192 2 9 0 -0.349409 7.450783 1.365902 3 9 0 2.902920 10.173455 4.808994 4 8 0 2.669299 5.922767 5.014026 5 1 0 1.720990 5.727311 4.968867 6 7 0 5.256546 6.048845 1.668435 7 7 0 4.960731 8.129321 2.528874 8 7 0 4.756653 7.179570 3.486252 9 7 0 1.852980 7.721053 8.754196 10 7 0 -0.049636 9.151100 16.000098 11 6 0 5.256477 7.398492 1.465038 12 6 0 4.934804 5.951624 2.949675 13 6 0 4.376525 7.547061 4.836234 14 6 0 2.857502 7.325581 5.113965 15 6 0 1.977355 8.111602 4.077373 16 6 0 1.169559 7.415366 3.167951 17 6 0 0.429378 8.138424 2.239835 18 6 0 0.423270 9.536573 2.218822 19 6 0 1.249162 10.224543 3.098033 20 6 0 2.011249 9.506816 3.983742 21 6 0 2.501681 7.840561 6.461813 22 6 0 2.168703 7.117984 7.591951 23 6 0 1.758684 5.492861 9.363046 24 6 0 1.629605 6.843054 9.744563 25 6 0 1.271442 7.317516 11.095052 26 6 0 1.094088 6.424736 12.165718 27 6 0 0.754456 6.891505 13.428942 28 6 0 0.586638 8.270126 13.641757 29 6 0 0.763591 9.172181 12.578015 30 6 0 1.102748 8.695244 11.319657 31 6 0 0.235673 8.756025 14.943163 32 1 0 5.486323 7.853902 0.511401 33 1 0 4.820935 5.043105 3.521861 34 1 0 1.137200 6.333868 3.131753 35 1 0 -0.265712 10.039052 1.540555 36 1 0 2.501539 8.917488 6.586195 37 1 0 1.619549 4.614309 9.977034 38 1 0 1.223127 5.357723 12.025758 39 1 0 0.620206 6.196121 14.249526 40 1 0 0.634433 10.235873 12.742997 41 1 0 1.239657 9.385540 10.496200 42 1 0 4.628768 8.595492 4.973491 43 1 0 4.940754 6.937222 5.545043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165310 0.000000 3 F 5.698791 5.463100 0.000000 4 O 2.821929 4.975563 4.262037 0.000000 5 H 2.824825 4.498695 4.603337 0.969294 0.000000 6 N 6.836821 5.786508 5.693423 4.231160 4.847307 7 N 6.528296 5.478184 3.689446 4.036771 4.713718 8 N 5.298591 5.535459 3.761557 2.875882 3.677289 9 N 2.617440 7.714301 4.762485 4.229548 4.280321 10 N 9.376750 14.735692 11.619105 11.768964 11.685269 11 C 7.280046 5.607006 4.941831 4.633204 5.250651 12 C 5.553732 5.716530 5.040781 3.065109 3.802111 13 C 4.256116 5.864036 3.011677 2.363168 3.221948 14 C 3.357280 4.934362 2.864517 1.418906 1.966515 15 C 4.592222 3.633536 2.375536 2.479335 2.558385 16 C 5.113325 2.357095 3.647549 2.808036 2.529211 17 C 6.406420 1.357615 4.106134 4.197918 3.863851 18 C 7.147791 2.382231 3.641877 5.090914 4.874147 19 C 6.798471 3.639979 2.380108 4.918648 4.893643 20 C 5.609420 4.080816 1.385830 3.786809 3.916552 21 C 2.827540 5.852259 2.887074 2.408758 2.702627 22 C 1.789041 6.724234 4.197597 2.885280 3.002498 23 C 1.693397 8.498931 6.629979 4.464081 4.400591 24 C 2.575899 8.630630 6.088738 4.930098 4.905151 25 C 4.009746 9.864140 7.094549 6.393606 6.345155 26 C 4.694612 10.944061 8.452582 7.340297 7.257691 27 C 6.076919 12.126345 9.470512 8.684232 8.594324 28 C 6.789655 12.338724 9.327675 9.180703 9.108879 29 C 6.342855 11.397958 8.120158 8.450109 8.407312 30 C 5.033553 10.135812 6.914800 7.064113 7.037286 31 C 8.216408 13.652399 10.574720 10.608376 10.529286 32 H 8.331452 5.911721 5.524817 5.651419 6.210404 33 H 4.978927 6.097337 5.626364 2.762227 3.488785 34 H 4.817867 2.564319 4.546794 2.461561 2.020819 35 H 8.147977 2.595505 4.554227 6.133766 5.855887 36 H 3.775333 6.126221 2.212917 3.386475 3.660907 37 H 2.424686 9.277605 7.698037 5.238843 5.131354 38 H 4.400709 10.976624 8.837118 7.181578 7.084079 39 H 6.758226 12.980836 10.495409 9.464035 9.357465 40 H 7.178884 11.754274 8.252171 9.081880 9.052339 41 H 4.994349 9.467352 5.977589 6.639948 6.645731 42 H 4.924725 6.253583 2.344265 3.314306 4.084319 43 H 3.871946 6.761271 3.894578 2.543739 3.487513 6 7 8 9 10 6 N 0.000000 7 N 2.270737 0.000000 8 N 2.198384 1.363909 0.000000 9 N 8.036700 6.969895 6.039516 0.000000 10 N 15.594105 14.409083 13.549305 7.626800 0.000000 11 C 1.364888 1.324132 2.093575 8.051066 15.572233 12 C 1.324592 2.218132 1.351852 6.805952 14.331602 13 C 3.613037 2.450354 1.449826 4.663580 12.115928 14 C 4.388296 3.428158 2.505503 3.796938 11.414546 15 C 4.561912 3.361353 2.990418 4.694749 12.138394 16 C 4.562826 3.910388 3.608900 5.636191 13.006276 17 C 5.290972 4.540570 4.604157 6.681148 13.805789 18 C 5.985627 4.760781 5.093137 6.931904 13.794774 19 C 5.961487 4.299958 4.661015 6.214841 13.011627 20 C 5.277325 3.565609 3.633292 5.096198 12.196992 21 C 5.811711 4.647399 3.791539 2.385397 9.960202 22 C 6.765048 5.869665 4.853663 1.346917 8.930371 23 C 8.470607 7.994369 6.809517 2.311802 7.791225 24 C 8.888718 8.050904 7.004151 1.342238 6.875947 25 C 10.312695 9.362120 8.370159 2.445533 5.400626 26 C 11.298685 10.522609 9.450782 3.727578 4.841863 27 C 12.620951 11.748890 10.721830 4.873208 3.516131 28 C 13.042337 11.943562 11.032344 5.078716 2.596677 29 C 12.204950 10.940237 10.127941 4.232509 3.517447 30 C 10.835292 9.616765 8.775564 2.844906 4.841727 31 C 14.448404 13.297876 12.417136 6.479982 1.163871 32 H 2.156330 2.102926 3.136380 9.009023 16.499373 33 H 2.153243 3.245042 2.137729 6.584641 14.010870 34 H 4.380815 4.266908 3.733808 5.835109 13.226477 35 H 6.814208 5.651508 6.098075 7.867566 14.488393 36 H 6.324835 4.809437 4.208984 2.559749 9.756261 37 H 9.182507 8.887851 7.651943 3.346890 7.723079 38 H 11.136438 10.575549 9.419559 4.084747 5.639593 39 H 13.408996 12.647178 11.572616 5.834706 3.499298 40 H 12.709880 11.290825 10.583998 4.870289 3.500485 41 H 10.256625 8.882723 8.147081 2.486214 5.657749 42 H 4.219350 2.510710 2.057442 4.771098 11.990923 43 H 3.989615 3.243267 2.081165 4.521880 11.794635 11 12 13 14 15 11 C 0.000000 12 C 2.097868 0.000000 13 C 3.487313 2.533021 0.000000 14 C 4.367502 3.299560 1.560006 0.000000 15 C 4.252701 3.831933 2.578874 1.570672 0.000000 16 C 4.427539 4.045646 3.617339 2.577632 1.401545 17 C 4.944562 5.058145 4.761403 3.849302 2.402811 18 C 5.338490 5.808609 5.141714 4.381304 2.810682 19 C 5.168347 5.644803 4.468853 3.880042 2.440060 20 C 4.617402 4.717611 3.187775 2.598333 1.398762 21 C 5.722944 4.671539 2.498737 1.486104 2.456406 22 C 6.866739 5.528330 3.557044 2.580301 3.657342 23 C 8.845593 7.171438 5.618261 4.756149 5.902878 24 C 9.056117 7.608514 5.668588 4.814872 5.817833 25 C 10.422295 9.035100 6.990496 6.187814 7.097655 26 C 11.522944 9.995518 8.108967 7.324504 8.309453 27 C 12.792976 11.321383 9.347929 8.587785 9.509782 28 C 13.070563 11.772961 9.613704 8.875371 9.666264 29 C 12.117354 10.976153 8.696522 7.969092 8.652108 30 C 10.772583 9.605660 7.353280 6.592856 7.318214 31 C 14.446842 13.182953 10.989007 10.272940 11.023345 32 H 1.081504 3.141340 4.475486 5.326671 5.009533 33 H 3.157224 1.079708 2.862669 3.405813 4.220215 34 H 4.569443 3.821133 3.856205 2.805726 2.181834 35 H 6.121505 6.762991 6.214650 5.466868 3.896390 36 H 6.010265 5.285963 2.907922 2.197348 2.686710 37 H 9.666074 7.884357 6.529148 5.703767 6.867684 38 H 11.487448 9.823672 8.150238 7.369974 8.445681 39 H 13.652247 12.098023 10.224727 9.473101 10.439522 40 H 12.514247 11.522028 9.151495 8.462503 9.022694 41 H 10.081919 9.077220 6.727196 5.985759 6.585473 42 H 3.759797 3.343580 1.087048 2.183986 2.840276 43 H 4.118118 2.776216 1.092094 2.162543 3.509267 16 17 18 19 20 16 C 0.000000 17 C 1.389993 0.000000 18 C 2.440760 1.398320 0.000000 19 C 2.811174 2.400091 1.388672 0.000000 20 C 2.397524 2.723237 2.374343 1.371273 0.000000 21 C 3.578389 4.712564 5.019882 4.308966 3.026180 22 C 4.545163 5.719414 6.145456 5.539997 4.330183 23 C 6.513241 7.714026 8.317144 7.867581 6.716587 24 C 6.617478 7.709700 8.083753 7.466965 6.358329 25 C 7.928360 8.932963 9.188638 8.509031 7.477371 26 C 9.052450 10.094638 10.443862 9.832878 8.791197 27 C 10.282737 11.263064 11.522711 10.866534 9.880850 28 C 10.524781 11.403767 11.494086 10.743780 9.840537 29 C 9.581259 10.395111 10.371185 9.550566 8.690810 30 C 8.251840 9.121768 9.164864 8.363929 7.436376 31 C 11.888025 12.719808 12.749640 11.978766 11.127681 32 H 5.087634 5.351740 5.601890 5.501285 5.183185 33 H 4.368686 5.523618 6.420951 6.307495 5.294561 34 H 1.082588 2.133765 3.405945 3.892432 3.399625 35 H 3.404724 2.141151 1.089599 2.180593 3.381861 36 H 3.964207 4.877667 4.876107 3.929901 2.713016 37 H 7.376450 8.584878 9.265506 8.884400 7.746586 38 H 9.093817 10.204245 10.690115 10.168131 9.083509 39 H 11.161974 12.167236 12.487403 11.873482 10.875754 40 H 9.996156 10.712504 10.549496 9.664541 8.896724 41 H 7.588790 8.389244 8.318912 7.445596 6.559130 42 H 4.076616 5.031566 5.114689 4.194388 2.943046 43 H 4.483426 5.720123 6.182883 5.515632 4.197913 21 22 23 24 25 21 C 0.000000 22 C 1.382102 0.000000 23 C 3.805378 2.438426 0.000000 24 C 3.540055 2.236057 1.408985 0.000000 25 C 4.822237 3.621685 2.562540 1.475539 0.000000 26 C 6.043212 4.749182 3.027383 2.514709 1.405289 27 C 7.245302 6.010145 4.415448 3.787200 2.428128 28 C 7.443354 6.358499 5.233952 4.279303 2.803949 29 C 6.496315 5.572692 4.986345 3.768722 2.428349 30 C 5.127002 4.185666 3.809703 2.487792 1.406072 31 C 8.826448 7.775609 6.641198 5.712088 4.236754 32 H 6.657001 7.853812 9.890472 10.057205 11.404674 33 H 4.674186 5.282527 6.610530 7.221248 8.667472 34 H 3.901440 4.644589 6.318430 6.650639 8.024943 35 H 6.058927 7.146916 9.271322 9.006241 10.052761 36 H 1.084086 2.088190 4.471108 3.877993 4.939923 37 H 4.852178 3.501225 1.080829 2.240859 2.945924 38 H 6.225486 4.863258 2.719396 2.752323 2.170101 39 H 8.178790 6.897172 5.066398 4.661770 3.410622 40 H 6.976920 6.213573 5.931625 4.635967 3.411497 41 H 4.500661 3.799947 4.087343 2.679786 2.153220 42 H 2.703613 3.884750 6.093595 5.901622 7.097772 43 H 2.757819 3.450619 5.175799 5.348695 6.664163 26 27 28 29 30 26 C 0.000000 27 C 1.388869 0.000000 28 C 2.416952 1.405009 0.000000 29 C 2.797797 2.434265 1.405903 0.000000 30 C 2.423035 2.797117 2.416452 1.387790 0.000000 31 C 3.726391 2.457323 1.432806 2.458822 3.726300 32 H 12.536241 13.790563 14.020927 13.024793 11.693673 33 H 9.513914 10.867524 11.434825 10.748267 9.379161 34 H 9.034525 10.319378 10.701047 9.870536 8.521682 35 H 11.305150 12.340241 12.259473 11.119193 9.965407 36 H 6.271029 7.347114 7.339405 6.243976 4.940817 37 H 2.888615 4.224888 5.278456 5.317139 4.327095 38 H 1.083862 2.130977 3.390968 3.881527 3.413520 39 H 2.149206 1.083946 2.161482 3.416349 3.881055 40 H 3.881920 3.416098 2.161994 1.084132 2.149129 41 H 3.402181 3.880284 3.400751 2.146186 1.083205 42 H 8.302667 9.455608 9.569928 8.549910 7.260620 43 H 7.674165 8.926536 9.289334 8.479766 7.153118 31 32 33 34 35 31 C 0.000000 32 H 15.383722 0.000000 33 H 12.855215 4.172072 0.000000 34 H 12.090865 5.300153 3.922774 0.000000 35 H 13.473212 6.238585 7.399934 4.269480 0.000000 36 H 8.660204 6.851516 5.457159 4.524344 5.862940 37 H 6.612970 10.725908 7.218171 7.074419 10.205695 38 H 4.586369 12.529412 9.239019 8.947825 11.578901 39 H 2.679945 14.668449 11.578358 11.130640 13.306800 40 H 2.681360 13.372605 11.380729 10.385299 11.240271 41 H 4.602146 10.957933 8.962349 7.972345 9.104768 42 H 10.895844 4.603868 3.842345 4.549505 6.150191 43 H 10.666325 5.145435 2.774041 4.544781 7.263922 36 37 38 39 40 36 H 0.000000 37 H 5.549148 0.000000 38 H 6.625338 2.215194 0.000000 39 H 8.346969 4.664226 2.451851 0.000000 40 H 6.567376 6.342160 4.965616 4.311546 0.000000 41 H 4.135161 4.814405 4.308495 4.964228 2.477389 42 H 2.688792 7.066871 8.474433 10.386067 8.888801 43 H 3.309867 6.005736 7.636441 9.745993 9.013103 41 42 43 41 H 0.000000 42 H 6.527677 0.000000 43 H 6.648784 1.781535 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099868 0.0578086 0.0546169 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 2787.7191892406 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-59935.chk" B after Tr= 0.000576 -0.000324 0.000189 Rot= 1.000000 0.000006 -0.000002 -0.000021 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3063. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1913 753. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3063. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2926 230. Error on total polarization charges = 0.01041 SCF Done: E(RB3LYP) = -1754.75209944 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001885 -0.000005308 0.000002450 2 9 0.000000848 0.000002956 0.000000737 3 9 0.000008352 0.000006694 0.000007081 4 8 -0.000007688 -0.000002049 -0.000004062 5 1 0.000005179 0.000001249 0.000001204 6 7 0.000001210 -0.000000445 0.000004929 7 7 0.000002747 -0.000003335 -0.000001824 8 7 -0.000004108 -0.000002519 0.000005795 9 7 0.000000191 -0.000002548 -0.000003539 10 7 0.000001664 0.000000944 0.000005265 11 6 -0.000002739 0.000003832 -0.000006184 12 6 -0.000002251 -0.000002893 -0.000006859 13 6 -0.000000722 -0.000004274 -0.000001707 14 6 0.000007711 0.000004580 -0.000000572 15 6 -0.000000659 -0.000005238 0.000001382 16 6 -0.000000300 0.000007225 -0.000003405 17 6 -0.000003693 -0.000005674 -0.000003058 18 6 0.000002499 0.000009939 0.000004789 19 6 0.000006555 -0.000002046 0.000005413 20 6 -0.000013483 -0.000000078 -0.000014296 21 6 -0.000005255 -0.000000857 0.000005649 22 6 -0.000000561 0.000007254 0.000002004 23 6 0.000000677 0.000005559 -0.000000838 24 6 0.000000033 -0.000004753 -0.000003095 25 6 -0.000000187 -0.000002011 0.000004005 26 6 0.000000360 -0.000001562 -0.000005048 27 6 -0.000000235 -0.000001585 0.000004053 28 6 0.000000966 0.000000737 0.000004148 29 6 0.000001336 0.000002790 -0.000000307 30 6 0.000002216 -0.000001100 0.000000515 31 6 0.000001642 -0.000003970 -0.000007371 32 1 -0.000000619 0.000000026 0.000000080 33 1 -0.000002561 0.000000985 0.000001047 34 1 0.000000125 0.000001667 0.000005135 35 1 0.000000395 -0.000000003 0.000000447 36 1 0.000001074 -0.000001307 -0.000001657 37 1 -0.000000682 -0.000000387 -0.000001594 38 1 -0.000001549 0.000000786 0.000000400 39 1 0.000000232 0.000000190 -0.000001399 40 1 0.000002450 -0.000001708 0.000000370 41 1 0.000001276 -0.000000467 0.000000451 42 1 0.000000855 -0.000002265 -0.000000135 43 1 -0.000001415 0.000000970 -0.000000397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014296 RMS 0.000003806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011769 RMS 0.000001886 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= -4.15D-09 DEPred=-2.54D-09 R= 1.63D+00 Trust test= 1.63D+00 RLast= 1.34D-03 DXMaxT set to 1.35D-01 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00071 0.00252 0.00816 0.00995 0.01103 Eigenvalues --- 0.01190 0.01470 0.01501 0.01613 0.01732 Eigenvalues --- 0.01747 0.01761 0.01947 0.02016 0.02018 Eigenvalues --- 0.02023 0.02083 0.02087 0.02127 0.02129 Eigenvalues --- 0.02136 0.02158 0.02162 0.02165 0.02203 Eigenvalues --- 0.02244 0.02291 0.02337 0.02408 0.02445 Eigenvalues --- 0.02452 0.02748 0.03741 0.04398 0.04789 Eigenvalues --- 0.05492 0.06470 0.06758 0.06879 0.07602 Eigenvalues --- 0.07978 0.08264 0.09420 0.12096 0.13024 Eigenvalues --- 0.15746 0.15780 0.15980 0.16000 0.16003 Eigenvalues --- 0.16006 0.16007 0.16014 0.16089 0.16244 Eigenvalues --- 0.17062 0.18084 0.20123 0.22015 0.22365 Eigenvalues --- 0.22449 0.23002 0.23341 0.23684 0.23860 Eigenvalues --- 0.23921 0.24082 0.24623 0.24899 0.24967 Eigenvalues --- 0.25034 0.25104 0.25204 0.25780 0.26465 Eigenvalues --- 0.26968 0.27896 0.31317 0.32831 0.34158 Eigenvalues --- 0.34442 0.34682 0.35014 0.35132 0.35284 Eigenvalues --- 0.35379 0.35397 0.35535 0.35564 0.35741 Eigenvalues --- 0.35898 0.36026 0.36164 0.36919 0.38614 Eigenvalues --- 0.38894 0.40162 0.40738 0.41283 0.41917 Eigenvalues --- 0.42495 0.44045 0.44579 0.44848 0.45038 Eigenvalues --- 0.45711 0.46103 0.46126 0.46611 0.47762 Eigenvalues --- 0.48692 0.49968 0.50516 0.50836 0.52402 Eigenvalues --- 0.52667 0.53509 0.54440 0.55046 0.58576 Eigenvalues --- 0.62908 0.65085 1.26530 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.66653023D-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)= 0.00093125 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38080 0.00000 -0.00004 0.00001 -0.00003 3.38077 R2 3.20006 -0.00000 0.00000 0.00000 0.00001 3.20006 R3 2.56552 -0.00000 0.00001 -0.00001 0.00000 2.56552 R4 2.61884 0.00001 -0.00004 0.00002 -0.00002 2.61882 R5 1.83170 -0.00001 -0.00001 0.00000 -0.00000 1.83170 R6 2.68134 0.00000 -0.00002 0.00001 -0.00001 2.68133 R7 2.57926 0.00000 -0.00000 0.00000 -0.00000 2.57926 R8 2.50312 -0.00000 0.00001 -0.00000 0.00000 2.50312 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 2.55463 -0.00000 -0.00001 0.00000 -0.00000 2.55463 R12 2.73977 -0.00000 -0.00001 -0.00000 -0.00001 2.73977 R13 2.54530 -0.00000 0.00000 -0.00000 -0.00000 2.54530 R14 2.53646 0.00000 0.00000 0.00000 0.00000 2.53647 R15 2.19940 0.00000 0.00000 0.00000 0.00000 2.19940 R16 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R17 2.04035 -0.00000 0.00000 -0.00000 0.00000 2.04035 R18 2.94798 -0.00000 0.00000 -0.00000 -0.00000 2.94798 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 2.96814 0.00000 0.00002 0.00000 0.00002 2.96816 R22 2.80833 0.00000 -0.00001 -0.00000 -0.00001 2.80832 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 2.04580 R27 2.64244 0.00000 -0.00000 0.00001 0.00000 2.64244 R28 2.62421 -0.00000 0.00000 -0.00000 -0.00000 2.62421 R29 2.05904 -0.00000 -0.00000 0.00000 -0.00000 2.05904 R30 2.59133 -0.00001 0.00002 -0.00001 0.00001 2.59134 R31 2.61179 -0.00000 0.00001 -0.00000 0.00001 2.61180 R32 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 R33 2.66260 -0.00000 0.00000 -0.00000 -0.00000 2.66260 R34 2.04247 -0.00000 -0.00000 0.00000 0.00000 2.04247 R35 2.78836 0.00000 0.00000 0.00000 0.00001 2.78837 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 -0.00001 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 2.65677 R43 2.70761 -0.00000 0.00000 -0.00000 -0.00000 2.70761 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 0.00001 -0.00000 0.00000 1.55061 A2 1.90965 0.00000 -0.00001 0.00001 0.00001 1.90966 A3 1.78924 0.00000 0.00001 -0.00001 -0.00000 1.78924 A4 1.78548 0.00000 -0.00000 0.00000 -0.00000 1.78548 A5 1.91154 -0.00000 0.00001 -0.00001 0.00000 1.91154 A6 2.11335 0.00000 0.00002 -0.00000 0.00002 2.11337 A7 2.25800 0.00000 -0.00003 0.00001 -0.00002 2.25797 A8 1.96363 0.00000 -0.00000 0.00000 -0.00000 1.96363 A9 2.01092 -0.00000 -0.00000 0.00000 -0.00000 2.01092 A10 2.15050 0.00000 0.00001 -0.00000 0.00000 2.15051 A11 2.12174 0.00000 -0.00000 -0.00000 -0.00000 2.12173 A12 1.92759 0.00000 -0.00001 0.00001 -0.00000 1.92759 A13 2.21427 0.00000 -0.00001 0.00000 -0.00001 2.21426 A14 2.14133 -0.00000 0.00002 -0.00001 0.00001 2.14134 A15 1.96610 -0.00000 -0.00001 -0.00000 -0.00001 1.96609 A16 1.87675 -0.00000 0.00002 0.00001 0.00003 1.87677 A17 1.90428 0.00000 -0.00002 -0.00000 -0.00002 1.90426 A18 1.91814 0.00000 0.00001 0.00001 0.00002 1.91816 A19 1.88415 -0.00000 -0.00001 -0.00001 -0.00002 1.88413 A20 1.91425 -0.00000 0.00001 -0.00000 0.00000 1.91425 A21 1.83069 -0.00000 -0.00001 0.00001 -0.00000 1.83069 A22 1.95406 -0.00000 0.00000 -0.00000 -0.00000 1.95406 A23 1.95489 -0.00000 0.00000 0.00000 0.00000 1.95490 A24 1.93595 0.00000 0.00002 0.00000 0.00002 1.93598 A25 1.92348 0.00000 0.00003 0.00001 0.00004 1.92351 A26 1.86605 -0.00000 -0.00004 -0.00001 -0.00006 1.86599 A27 2.09741 -0.00000 -0.00001 -0.00000 -0.00001 2.09739 A28 2.12912 0.00001 0.00000 0.00000 0.00001 2.12913 A29 2.05560 -0.00000 0.00001 -0.00000 0.00001 2.05561 A30 2.07346 0.00000 -0.00000 0.00000 -0.00000 2.07346 A31 2.13553 -0.00001 0.00003 -0.00002 0.00001 2.13554 A32 2.07307 0.00000 -0.00003 0.00002 -0.00001 2.07306 A33 2.06214 0.00000 -0.00000 0.00000 -0.00000 2.06214 A34 2.08779 0.00000 0.00000 -0.00000 0.00000 2.08779 A35 2.13233 -0.00000 0.00000 -0.00000 -0.00000 2.13233 A36 2.07515 0.00000 0.00000 0.00000 0.00000 2.07515 A37 2.06374 -0.00000 0.00001 -0.00001 0.00000 2.06374 A38 2.14328 0.00000 -0.00001 0.00000 -0.00000 2.14327 A39 2.07164 -0.00000 -0.00000 0.00000 0.00000 2.07164 A40 2.04378 0.00000 0.00001 0.00000 0.00001 2.04380 A41 2.08339 -0.00000 -0.00000 0.00000 -0.00000 2.08338 A42 2.15537 0.00000 -0.00001 0.00000 -0.00001 2.15536 A43 2.23717 -0.00000 0.00001 -0.00001 0.00000 2.23717 A44 2.03570 -0.00000 0.00001 -0.00000 0.00001 2.03570 A45 2.01032 0.00000 -0.00002 0.00001 -0.00001 2.01031 A46 1.96166 -0.00000 0.00001 -0.00000 0.00001 1.96167 A47 2.19347 -0.00000 0.00002 -0.00001 0.00001 2.19348 A48 2.12701 0.00000 -0.00002 0.00001 -0.00001 2.12700 A49 1.95360 0.00000 -0.00001 0.00000 -0.00000 1.95360 A50 2.09851 -0.00000 -0.00003 -0.00000 -0.00003 2.09848 A51 2.23105 0.00000 0.00003 0.00000 0.00003 2.23109 A52 1.99522 0.00000 -0.00000 -0.00000 -0.00001 1.99522 A53 2.10061 0.00000 -0.00002 0.00000 -0.00002 2.10059 A54 2.18731 -0.00000 0.00003 -0.00000 0.00003 2.18734 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 2.07790 0.00000 -0.00001 0.00000 -0.00001 2.07789 A58 2.10634 -0.00000 0.00001 -0.00000 0.00001 2.10635 A59 2.10833 0.00000 0.00001 0.00000 0.00001 2.10834 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 2.09813 -0.00000 0.00000 -0.00000 -0.00000 2.09813 A63 2.09442 0.00000 -0.00000 0.00000 -0.00000 2.09442 A64 2.09432 -0.00000 -0.00001 0.00000 -0.00001 2.09431 A65 2.09392 -0.00000 0.00000 -0.00000 0.00000 2.09392 A66 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A67 2.09015 -0.00000 0.00000 -0.00000 0.00000 2.09015 A68 2.09369 0.00000 -0.00000 0.00000 0.00000 2.09369 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 2.08039 -0.00000 -0.00000 0.00000 -0.00000 2.08039 A72 2.09576 -0.00000 -0.00000 -0.00000 -0.00001 2.09576 A73 3.14196 -0.00000 -0.00001 0.00000 -0.00000 3.14195 A74 3.14135 0.00000 0.00006 -0.00003 0.00003 3.14138 D1 -0.00683 -0.00000 0.00008 -0.00007 0.00001 -0.00681 D2 3.08613 0.00000 0.00010 -0.00004 0.00006 3.08618 D3 0.00161 0.00000 -0.00005 0.00007 0.00003 0.00163 D4 3.13729 0.00000 0.00008 0.00004 0.00012 3.13740 D5 -2.91207 0.00000 0.00024 -0.00007 0.00017 -2.91190 D6 -0.81117 -0.00000 0.00026 -0.00007 0.00020 -0.81097 D7 1.28481 -0.00000 0.00021 -0.00009 0.00013 1.28493 D8 0.00203 0.00000 -0.00007 0.00012 0.00004 0.00207 D9 3.13618 0.00000 -0.00002 0.00003 0.00001 3.13619 D10 -0.00399 -0.00000 0.00006 -0.00012 -0.00006 -0.00406 D11 3.13784 -0.00000 0.00004 -0.00003 0.00001 3.13785 D12 -0.00320 0.00000 -0.00001 -0.00002 -0.00003 -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 -3.13358 0.00000 -0.00000 0.00003 0.00003 -3.13355 D16 0.00477 0.00000 -0.00003 0.00010 0.00007 0.00483 D17 -3.13706 -0.00000 -0.00001 0.00000 -0.00000 -3.13706 D18 3.11994 0.00000 -0.00013 0.00010 -0.00003 3.11992 D19 -0.02188 0.00000 -0.00010 0.00001 -0.00010 -0.02198 D20 1.78849 0.00000 -0.00035 0.00006 -0.00030 1.78819 D21 -0.32753 0.00000 -0.00037 0.00004 -0.00034 -0.32786 D22 -2.40257 0.00000 -0.00038 0.00004 -0.00034 -2.40292 D23 -1.32403 0.00000 -0.00025 0.00005 -0.00020 -1.32422 D24 2.84314 -0.00000 -0.00027 0.00003 -0.00023 2.84291 D25 0.76809 0.00000 -0.00028 0.00004 -0.00024 0.76785 D26 0.01037 -0.00000 -0.00010 0.00005 -0.00005 0.01033 D27 -3.08469 -0.00000 -0.00011 0.00002 -0.00009 -3.08478 D28 -0.00932 0.00000 0.00006 0.00001 0.00007 -0.00925 D29 3.14062 0.00000 0.00005 -0.00003 0.00003 3.14065 D30 1.13021 -0.00000 0.00004 -0.00013 -0.00009 1.13012 D31 -0.98266 0.00000 0.00003 -0.00013 -0.00010 -0.98277 D32 -3.04578 -0.00000 0.00005 -0.00012 -0.00007 -3.04585 D33 -3.06071 -0.00000 0.00007 -0.00011 -0.00005 -3.06076 D34 1.10960 0.00000 0.00006 -0.00012 -0.00006 1.10954 D35 -0.95351 -0.00000 0.00008 -0.00011 -0.00003 -0.95354 D36 -0.97351 -0.00000 0.00007 -0.00012 -0.00004 -0.97355 D37 -3.08638 0.00000 0.00006 -0.00012 -0.00005 -3.08644 D38 1.13369 -0.00000 0.00009 -0.00011 -0.00002 1.13367 D39 -0.03748 0.00000 -0.00001 0.00007 0.00006 -0.03743 D40 -3.12857 0.00000 -0.00000 0.00004 0.00004 -3.12853 D41 2.00096 -0.00000 -0.00001 0.00007 0.00007 2.00103 D42 -1.09013 -0.00000 0.00000 0.00004 0.00005 -1.09008 D43 -2.18460 0.00000 0.00001 0.00008 0.00009 -2.18451 D44 1.00750 0.00000 0.00002 0.00005 0.00007 1.00757 D45 0.12755 0.00000 -0.00024 0.00001 -0.00023 0.12733 D46 -3.01584 0.00000 -0.00015 0.00002 -0.00013 -3.01597 D47 -1.90343 0.00000 -0.00025 -0.00000 -0.00025 -1.90368 D48 1.23636 0.00000 -0.00016 0.00001 -0.00015 1.23621 D49 2.27415 -0.00000 -0.00026 -0.00000 -0.00026 2.27389 D50 -0.86924 -0.00000 -0.00017 0.00001 -0.00017 -0.86941 D51 -3.11224 0.00000 -0.00002 -0.00001 -0.00003 -3.11226 D52 -0.02219 0.00000 -0.00006 0.00001 -0.00005 -0.02224 D53 -0.01906 0.00000 -0.00003 0.00002 -0.00001 -0.01907 D54 3.07098 0.00000 -0.00007 0.00004 -0.00003 3.07095 D55 0.04797 -0.00000 0.00012 -0.00007 0.00005 0.04801 D56 -3.13257 -0.00000 0.00000 0.00004 0.00005 -3.13253 D57 -3.04427 0.00000 0.00013 -0.00010 0.00003 -3.04424 D58 0.05837 0.00000 0.00001 0.00001 0.00003 0.05840 D59 -3.14068 -0.00000 -0.00003 0.00002 -0.00001 -3.14070 D60 -0.04552 -0.00000 0.00001 -0.00003 -0.00002 -0.04554 D61 0.05059 -0.00000 0.00000 0.00000 0.00000 0.05059 D62 -3.13743 -0.00000 0.00005 -0.00005 0.00000 -3.13743 D63 -3.11544 0.00000 0.00006 -0.00004 0.00002 -3.11542 D64 0.07327 0.00000 0.00004 -0.00001 0.00003 0.07330 D65 0.07324 0.00000 0.00001 0.00001 0.00003 0.07327 D66 -3.02123 -0.00000 -0.00001 0.00004 0.00003 -3.02119 D67 -0.03426 -0.00000 -0.00002 0.00002 -0.00001 -0.03426 D68 3.05795 -0.00000 0.00000 -0.00001 -0.00001 3.05793 D69 3.07056 0.00000 -0.00010 0.00008 -0.00002 3.07054 D70 -0.03125 0.00000 0.00001 -0.00003 -0.00002 -0.03127 D71 0.06448 0.00000 0.00015 -0.00000 0.00015 0.06462 D72 -3.13008 0.00000 0.00017 0.00003 0.00020 -3.12988 D73 -3.07533 0.00000 0.00006 -0.00001 0.00005 -3.07528 D74 0.01330 0.00000 0.00008 0.00002 0.00010 0.01340 D75 0.00395 -0.00000 0.00000 -0.00006 -0.00006 0.00390 D76 3.13671 -0.00000 0.00001 -0.00003 -0.00001 3.13670 D77 -3.13117 -0.00000 -0.00013 -0.00003 -0.00016 -3.13133 D78 0.00159 -0.00000 -0.00012 0.00001 -0.00011 0.00148 D79 -3.08821 -0.00000 -0.00121 -0.00012 -0.00133 -3.08954 D80 0.05340 -0.00000 -0.00117 -0.00012 -0.00128 0.05211 D81 0.06271 -0.00000 -0.00122 -0.00016 -0.00138 0.06134 D82 -3.07887 -0.00000 -0.00118 -0.00015 -0.00133 -3.08020 D83 -3.13941 -0.00000 0.00000 0.00000 0.00000 -3.13941 D84 0.00668 -0.00000 -0.00009 -0.00001 -0.00010 0.00658 D85 0.00217 -0.00000 -0.00004 -0.00000 -0.00004 0.00212 D86 -3.13492 -0.00000 -0.00013 -0.00001 -0.00015 -3.13507 D87 3.13956 0.00000 -0.00000 0.00000 -0.00000 3.13956 D88 -0.00085 0.00000 -0.00001 -0.00000 -0.00002 -0.00086 D89 -0.00202 0.00000 0.00004 0.00000 0.00004 -0.00198 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 -3.14084 -0.00000 -0.00001 -0.00000 -0.00002 -3.14086 D93 3.13647 0.00000 0.00011 0.00001 0.00012 3.13659 D94 -0.00366 0.00000 0.00008 0.00001 0.00009 -0.00357 D95 -0.00091 0.00000 0.00001 0.00000 0.00001 -0.00090 D96 3.14109 -0.00000 -0.00001 0.00000 -0.00001 3.14108 D97 3.13922 0.00000 0.00004 0.00000 0.00004 3.13927 D98 -0.00196 0.00000 0.00002 0.00001 0.00002 -0.00194 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 0.00043 -0.00000 -0.00001 -0.00000 -0.00001 0.00041 D104 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D105 -3.14064 -0.00000 -0.00002 -0.00000 -0.00002 -3.14066 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 0.005717 0.000006 NO RMS Displacement 0.000931 0.000004 NO Predicted change in Energy=-3.962563D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175153 5.334229 7.729251 2 9 0 -0.349871 7.450230 1.366620 3 9 0 2.902800 10.173540 4.808874 4 8 0 2.669901 5.922808 5.014094 5 1 0 1.721629 5.727188 4.968931 6 7 0 5.256701 6.048988 1.668289 7 7 0 4.960222 8.129500 2.528415 8 7 0 4.756798 7.179842 3.486021 9 7 0 1.853280 7.721027 8.754209 10 7 0 -0.050207 9.151222 15.999828 11 6 0 5.256000 7.398596 1.464637 12 6 0 4.935286 5.951871 2.949620 13 6 0 4.376809 7.547391 4.836022 14 6 0 2.857870 7.325648 5.113995 15 6 0 1.977385 8.111516 4.077555 16 6 0 1.169498 7.415118 3.168337 17 6 0 0.428988 8.138027 2.240370 18 6 0 0.422628 9.536176 2.219336 19 6 0 1.248610 10.224308 3.098332 20 6 0 2.011038 9.506732 3.983878 21 6 0 2.502116 7.840585 6.461873 22 6 0 2.169155 7.117973 7.591999 23 6 0 1.759109 5.492835 9.363067 24 6 0 1.629840 6.843018 9.744554 25 6 0 1.271481 7.317496 11.094989 26 6 0 1.092499 6.424627 12.165309 27 6 0 0.752706 6.891431 13.428476 28 6 0 0.586345 8.270183 13.641587 29 6 0 0.764901 9.172327 12.578189 30 6 0 1.104205 8.695350 11.319885 31 6 0 0.235210 8.756120 14.942932 32 1 0 5.485425 7.853929 0.510862 33 1 0 4.821949 5.043406 3.521998 34 1 0 1.137316 6.333613 3.132153 35 1 0 -0.266611 10.038522 1.541234 36 1 0 2.501920 8.917509 6.586279 37 1 0 1.620106 4.614256 9.977044 38 1 0 1.220281 5.357497 12.025114 39 1 0 0.617181 6.195970 14.248784 40 1 0 0.636866 10.236120 12.743392 41 1 0 1.242341 9.385719 10.496696 42 1 0 4.628902 8.595871 4.973182 43 1 0 4.941239 6.937684 5.544784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164933 0.000000 3 F 5.698859 5.463094 0.000000 4 O 2.821928 4.975550 4.262050 0.000000 5 H 2.824795 4.498514 4.603350 0.969292 0.000000 6 N 6.836818 5.786894 5.693509 4.231060 4.847115 7 N 6.528311 5.477980 3.689387 4.036541 4.713354 8 N 5.298695 5.535616 3.761579 2.875809 3.677156 9 N 2.617431 7.713862 4.762560 4.229530 4.280311 10 N 9.376786 14.734787 11.619072 11.768942 11.685209 11 C 7.280015 5.606966 4.941840 4.632980 5.250282 12 C 5.553800 5.716980 5.040865 3.065105 3.802064 13 C 4.256306 5.864102 3.011660 2.363158 3.221923 14 C 3.357292 4.934364 2.864542 1.418898 1.966511 15 C 4.592092 3.633536 2.375534 2.479340 2.558316 16 C 5.113059 2.357095 3.647546 2.808027 2.529050 17 C 6.406105 1.357617 4.106127 4.197908 3.863691 18 C 7.147507 2.382236 3.641867 5.090907 4.874019 19 C 6.798291 3.639984 2.380100 4.918650 4.893565 20 C 5.609326 4.080825 1.385818 3.786814 3.916509 21 C 2.827537 5.852163 2.887149 2.408751 2.702681 22 C 1.789026 6.723929 4.197679 2.885266 3.002507 23 C 1.693400 8.498373 6.630060 4.464077 4.400541 24 C 2.575899 8.630048 6.088820 4.930088 4.905108 25 C 4.009759 9.863445 7.094605 6.393592 6.345101 26 C 4.694648 10.942759 8.452731 7.340292 7.257416 27 C 6.076957 12.125028 9.470622 8.684221 8.594079 28 C 6.789687 12.337894 9.327676 9.180686 9.108823 29 C 6.342871 11.397702 8.120055 8.450085 8.407445 30 C 5.033559 10.135687 6.914713 7.064092 7.037459 31 C 8.216441 13.651517 10.574698 10.608355 10.529225 32 H 8.331382 5.911513 5.524803 5.651151 6.209957 33 H 4.979065 6.098047 5.626496 2.762429 3.489005 34 H 4.817590 2.564306 4.546797 2.461560 2.020625 35 H 8.147646 2.595512 4.554215 6.133756 5.855750 36 H 3.775321 6.126211 2.213027 3.386475 3.660986 37 H 2.424668 9.277012 7.698111 5.238822 5.131289 38 H 4.400768 10.974898 8.837378 7.181600 7.083625 39 H 6.758268 12.979156 10.495571 9.464025 9.357096 40 H 7.178891 11.754394 8.251967 9.081847 9.052593 41 H 4.994343 9.467816 5.977383 6.639925 6.646109 42 H 4.924947 6.253636 2.344240 3.314306 4.084311 43 H 3.872234 6.761332 3.894555 2.543734 3.487520 6 7 8 9 10 6 N 0.000000 7 N 2.270737 0.000000 8 N 2.198382 1.363907 0.000000 9 N 8.036744 6.969968 6.039627 0.000000 10 N 15.594234 14.409278 13.549501 7.626776 0.000000 11 C 1.364887 1.324133 2.093574 8.051107 15.572389 12 C 1.324594 2.218131 1.351850 6.806022 14.331745 13 C 3.613026 2.450362 1.449823 4.663747 12.116159 14 C 4.388296 3.428015 2.505491 3.796930 11.414507 15 C 4.562072 3.361172 2.990496 4.694569 12.138068 16 C 4.563078 3.910170 3.609016 5.635877 13.005726 17 C 5.291330 4.540388 4.604314 6.680763 13.805031 18 C 5.986017 4.760674 5.093313 6.931529 13.793974 19 C 5.961805 4.299894 4.661166 6.214578 13.011035 20 C 5.277526 3.565505 3.633384 5.096047 12.196646 21 C 5.811713 4.647349 3.791552 2.385390 9.960156 22 C 6.765058 5.869679 4.853739 1.346916 8.930356 23 C 8.470659 7.994473 6.809684 2.311800 7.791279 24 C 8.888794 8.051034 7.004323 1.342240 6.875959 25 C 10.312796 9.362284 8.370351 2.445522 5.400635 26 C 11.299076 10.523099 9.451321 3.727606 4.841863 27 C 12.621319 11.749355 10.722329 4.873220 3.516131 28 C 13.042461 11.943751 11.032544 5.078696 2.596677 29 C 12.204812 10.940118 10.127821 4.232454 3.517450 30 C 10.835118 9.616601 8.775399 2.844840 4.841730 31 C 14.448532 13.298069 12.417335 6.479958 1.163872 32 H 2.156331 2.102926 3.136378 9.009046 16.499523 33 H 2.153240 3.245043 2.137732 6.584731 14.011006 34 H 4.381009 4.266652 3.733895 5.834812 13.225966 35 H 6.814654 5.651431 6.098270 7.867130 14.487411 36 H 6.324860 4.809415 4.208986 2.559730 9.756171 37 H 9.182521 8.887936 7.652088 3.346898 7.723207 38 H 11.137085 10.576316 9.420403 4.084824 5.639579 39 H 13.409534 12.647830 11.573309 5.834732 3.499297 40 H 12.709558 11.290484 10.583647 4.870209 3.500492 41 H 10.256200 8.882243 8.146586 2.486103 5.657749 42 H 4.219367 2.510809 2.057460 4.771330 11.991222 43 H 3.989550 3.243343 2.081144 4.522116 11.795009 11 12 13 14 15 11 C 0.000000 12 C 2.097867 0.000000 13 C 3.487314 2.533002 0.000000 14 C 4.367398 3.299613 1.560005 0.000000 15 C 4.252637 3.832165 2.578904 1.570685 0.000000 16 C 4.427456 4.045997 3.617390 2.577633 1.401545 17 C 4.944549 5.058561 4.761466 3.849305 2.402808 18 C 5.338568 5.809014 5.141776 4.381311 2.810676 19 C 5.168442 5.645124 4.468902 3.880058 2.440058 20 C 4.617423 4.717834 3.187796 2.598349 1.398763 21 C 5.722902 4.671561 2.498765 1.486101 2.456363 22 C 6.866726 5.528378 3.557182 2.580302 3.657215 23 C 8.845641 7.171549 5.618513 4.756163 5.902691 24 C 9.056198 7.608630 5.668833 4.814879 5.817624 25 C 10.422411 9.035233 6.990750 6.187809 7.097404 26 C 11.523356 9.995971 8.109608 7.324575 8.309054 27 C 12.793371 11.321801 9.348512 8.587832 9.509373 28 C 13.070710 11.773106 9.613949 8.875347 9.665964 29 C 12.117225 10.976011 8.696404 7.968998 8.651949 30 C 10.772414 9.605478 7.353110 6.592761 7.318104 31 C 14.446994 13.183098 10.989244 10.272906 11.023026 32 H 1.081504 3.141340 4.475489 5.326534 5.009391 33 H 3.157223 1.079709 2.862648 3.405979 4.220603 34 H 4.569284 3.821469 3.856260 2.805733 2.181843 35 H 6.121627 6.763432 6.214718 5.466872 3.896382 36 H 6.010264 5.285979 2.907891 2.197348 2.686719 37 H 9.666093 7.884436 6.529380 5.703767 6.867492 38 H 11.488115 9.824415 8.151217 7.370134 8.445207 39 H 13.652815 12.098625 10.225518 9.473184 10.439031 40 H 12.513923 11.521684 9.151117 8.462352 9.022620 41 H 10.081479 9.076758 6.726632 5.985591 6.585534 42 H 3.759868 3.343563 1.087048 2.183998 2.840298 43 H 4.118144 2.776102 1.092093 2.162527 3.509284 16 17 18 19 20 16 C 0.000000 17 C 1.389991 0.000000 18 C 2.440759 1.398321 0.000000 19 C 2.811176 2.400094 1.388671 0.000000 20 C 2.397529 2.723244 2.374346 1.371278 0.000000 21 C 3.578306 4.712475 5.019803 4.308924 3.026164 22 C 4.544931 5.719146 6.145207 5.539834 4.330094 23 C 6.512871 7.713564 8.316710 7.867296 6.716436 24 C 6.617087 7.709207 8.083277 7.466641 6.358150 25 C 7.927909 8.932376 9.188052 8.508619 7.477139 26 C 9.051658 10.093582 10.442837 9.832193 8.790842 27 C 10.281947 11.261995 11.521651 10.865812 9.880468 28 C 10.524266 11.403068 11.493361 10.743249 9.840231 29 C 9.581065 10.394860 10.370891 9.550305 8.690620 30 C 8.251727 9.121630 9.164689 8.363761 7.436242 31 C 11.887484 12.719067 12.748863 11.978193 11.127347 32 H 5.087431 5.351586 5.601853 5.501300 5.183142 33 H 4.369267 5.524252 6.421521 6.307931 5.294888 34 H 1.082588 2.133756 3.405939 3.892433 3.399634 35 H 3.404721 2.141152 1.089599 2.180588 3.381862 36 H 3.964197 4.877660 4.876105 3.929922 2.713051 37 H 7.376068 8.584396 9.265057 8.884108 7.746431 38 H 9.092793 10.202877 10.688820 10.167305 9.083112 39 H 11.160989 12.165895 12.486090 11.872606 10.875306 40 H 9.996171 10.712548 10.549483 9.664448 8.896598 41 H 7.589034 8.389589 8.319210 7.445741 6.559142 42 H 4.076655 5.031616 5.114742 4.194430 2.943060 43 H 4.483467 5.720174 6.182929 5.515663 4.197919 21 22 23 24 25 21 C 0.000000 22 C 1.382105 0.000000 23 C 3.805379 2.438420 0.000000 24 C 3.540056 2.236057 1.408985 0.000000 25 C 4.822224 3.621680 2.562562 1.475542 0.000000 26 C 6.043272 4.749219 3.027403 2.514725 1.405288 27 C 7.245336 6.010168 4.415481 3.787214 2.428131 28 C 7.443320 6.358489 5.234002 4.279316 2.803959 29 C 6.496212 5.572647 4.986394 3.768725 2.428354 30 C 5.126896 4.185615 3.809743 2.487789 1.406073 31 C 8.826405 7.775595 6.641249 5.712100 4.236763 32 H 6.656940 7.853775 9.890486 10.057263 11.404772 33 H 4.674259 5.282618 6.610678 7.221383 8.667612 34 H 3.901368 4.644366 6.318055 6.650257 8.024511 35 H 6.058834 7.146630 9.270808 9.005678 10.052062 36 H 1.084086 2.088189 4.471097 3.877980 4.939887 37 H 4.852171 3.501213 1.080829 2.240877 2.945989 38 H 6.225630 4.863347 2.719402 2.752357 2.170104 39 H 8.178858 6.897209 5.066422 4.661785 3.410623 40 H 6.976764 6.213502 5.931676 4.635965 3.411500 41 H 4.500475 3.799858 4.087385 2.679777 2.153219 42 H 2.703679 3.884938 6.093901 5.901936 7.098101 43 H 2.757827 3.450804 5.176178 5.349056 6.664545 26 27 28 29 30 26 C 0.000000 27 C 1.388869 0.000000 28 C 2.416954 1.405009 0.000000 29 C 2.797793 2.434260 1.405902 0.000000 30 C 2.423028 2.797111 2.416452 1.387791 0.000000 31 C 3.726391 2.457324 1.432805 2.458823 3.726300 32 H 12.536620 13.790931 14.021062 13.024665 11.693505 33 H 9.514378 10.867946 11.434969 10.748127 9.378985 34 H 9.033725 10.318593 10.700564 9.870389 8.521611 35 H 11.303910 12.338951 12.258592 11.118844 9.965203 36 H 6.271084 7.347135 7.339334 6.243809 4.940646 37 H 2.888653 4.224961 5.278574 5.317269 4.327206 38 H 1.083859 2.130964 3.390959 3.881520 3.413515 39 H 2.149204 1.083946 2.161482 3.416345 3.881049 40 H 3.881915 3.416095 2.161992 1.084131 2.149128 41 H 3.402174 3.880277 3.400748 2.146182 1.083204 42 H 8.303441 9.456321 9.570244 8.549792 7.260443 43 H 7.675115 8.927405 9.289719 8.479636 7.152903 31 32 33 34 35 31 C 0.000000 32 H 15.383866 0.000000 33 H 12.855355 4.172071 0.000000 34 H 12.090361 5.299866 3.923408 0.000000 35 H 13.472264 6.238593 7.400544 4.269472 0.000000 36 H 8.660119 6.851511 5.457200 4.524339 5.862928 37 H 6.613094 10.725893 7.218282 7.074024 10.205159 38 H 4.586357 12.530029 9.239786 8.946755 11.577331 39 H 2.679946 14.668985 11.578964 11.129643 13.305192 40 H 2.681362 13.372291 11.380392 10.385371 11.240270 41 H 4.602143 10.957510 8.961903 7.972633 9.105130 42 H 10.896152 4.603956 3.842292 4.549546 6.150249 43 H 10.666706 5.145484 2.773839 4.544834 7.263974 36 37 38 39 40 36 H 0.000000 37 H 5.549132 0.000000 38 H 6.625496 2.215142 0.000000 39 H 8.347035 4.664272 2.451831 0.000000 40 H 6.567130 6.342302 4.965608 4.311543 0.000000 41 H 4.134866 4.814521 4.308495 4.964221 2.477383 42 H 2.688789 7.067160 8.475583 10.387022 8.888360 43 H 3.309788 6.006095 7.637879 9.747165 9.012618 41 42 43 41 H 0.000000 42 H 6.527011 0.000000 43 H 6.648020 1.781535 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099701 0.0578101 0.0546189 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 2787.7252235024 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-59935.chk" B after Tr= 0.001162 -0.000643 0.000361 Rot= 1.000000 0.000011 -0.000004 -0.000043 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 807. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2857 1260. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3017 857. Error on total polarization charges = 0.01041 SCF Done: E(RB3LYP) = -1754.75209944 A.U. after 7 cycles NFock= 7 Conv=0.98D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001672 -0.000007294 0.000002967 2 9 0.000001720 0.000004312 0.000002432 3 9 0.000011418 0.000007219 0.000011271 4 8 -0.000006893 -0.000004472 -0.000004636 5 1 0.000003463 0.000000941 0.000002625 6 7 -0.000006164 -0.000001526 0.000003816 7 7 0.000005080 -0.000003212 -0.000002353 8 7 -0.000010351 -0.000002742 0.000005122 9 7 0.000000769 -0.000004927 -0.000005423 10 7 0.000000770 0.000000577 0.000003832 11 6 0.000001160 0.000005785 -0.000004165 12 6 0.000006862 -0.000003639 -0.000007647 13 6 -0.000002052 -0.000005386 -0.000000249 14 6 0.000007310 0.000008525 -0.000001544 15 6 0.000002612 -0.000007528 0.000003832 16 6 -0.000001591 0.000008090 -0.000005028 17 6 -0.000004166 -0.000007009 -0.000005041 18 6 0.000003098 0.000010211 0.000004733 19 6 0.000007653 -0.000003585 0.000006498 20 6 -0.000018677 -0.000000516 -0.000018833 21 6 -0.000005158 -0.000002225 0.000004175 22 6 -0.000000260 0.000013029 0.000001901 23 6 0.000000330 0.000004704 -0.000001625 24 6 -0.000000234 -0.000004197 -0.000000529 25 6 -0.000000390 -0.000002290 0.000004273 26 6 0.000000537 -0.000001520 -0.000004809 27 6 -0.000000347 -0.000000688 0.000003725 28 6 0.000000108 -0.000000011 0.000003276 29 6 0.000001429 0.000002302 -0.000001228 30 6 0.000001947 -0.000000122 0.000001025 31 6 0.000003464 -0.000003538 -0.000005163 32 1 -0.000000906 -0.000000271 -0.000000254 33 1 -0.000003041 0.000001612 0.000001030 34 1 0.000000095 0.000001654 0.000005269 35 1 -0.000000299 -0.000000015 0.000000196 36 1 0.000000664 -0.000000235 -0.000002572 37 1 -0.000000893 -0.000000408 -0.000001169 38 1 -0.000001330 0.000000649 0.000000692 39 1 0.000000140 -0.000000136 -0.000001074 40 1 0.000002281 -0.000001366 0.000000427 41 1 0.000001271 -0.000000424 0.000000530 42 1 0.000000097 -0.000001831 -0.000000614 43 1 0.000000147 0.000001500 0.000000309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018833 RMS 0.000004697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016508 RMS 0.000002112 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= -4.34D-09 DEPred=-3.96D-09 R= 1.10D+00 Trust test= 1.10D+00 RLast= 2.86D-03 DXMaxT set to 1.35D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00054 0.00264 0.00788 0.00993 0.01105 Eigenvalues --- 0.01226 0.01471 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 0.02352 0.02402 0.02449 Eigenvalues --- 0.02476 0.03020 0.03719 0.04458 0.04831 Eigenvalues --- 0.05501 0.06474 0.06772 0.06902 0.07533 Eigenvalues --- 0.07949 0.08263 0.09420 0.12150 0.13070 Eigenvalues --- 0.15705 0.15787 0.15978 0.16000 0.16003 Eigenvalues --- 0.16007 0.16009 0.16014 0.16085 0.16220 Eigenvalues --- 0.16848 0.17968 0.20034 0.22023 0.22357 Eigenvalues --- 0.22740 0.22993 0.23324 0.23692 0.23846 Eigenvalues --- 0.23930 0.24089 0.24629 0.24892 0.24997 Eigenvalues --- 0.25119 0.25121 0.25230 0.25779 0.26430 Eigenvalues --- 0.27409 0.27905 0.31260 0.32869 0.34135 Eigenvalues --- 0.34377 0.34799 0.35007 0.35133 0.35308 Eigenvalues --- 0.35385 0.35400 0.35517 0.35553 0.35686 Eigenvalues --- 0.35888 0.35985 0.36183 0.37180 0.38604 Eigenvalues --- 0.38886 0.40261 0.40638 0.41293 0.41928 Eigenvalues --- 0.42500 0.44092 0.44296 0.44876 0.44953 Eigenvalues --- 0.45776 0.46110 0.46133 0.46761 0.47786 Eigenvalues --- 0.48748 0.50162 0.50460 0.50860 0.52023 Eigenvalues --- 0.52673 0.53640 0.54410 0.55160 0.58000 Eigenvalues --- 0.60955 0.64647 1.25981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.27479963D-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: 1.55557 -0.55557 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00053927 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38077 0.00001 -0.00002 0.00001 -0.00000 3.38077 R2 3.20006 -0.00000 0.00000 0.00000 0.00001 3.20007 R3 2.56552 -0.00000 0.00000 -0.00001 -0.00000 2.56552 R4 2.61882 0.00002 -0.00001 0.00002 0.00000 2.61882 R5 1.83170 -0.00000 -0.00000 -0.00000 -0.00000 1.83169 R6 2.68133 0.00000 -0.00001 0.00000 -0.00000 2.68132 R7 2.57926 0.00000 -0.00000 0.00000 0.00000 2.57926 R8 2.50312 -0.00000 0.00000 -0.00000 -0.00000 2.50312 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 2.55463 0.00000 -0.00000 0.00000 0.00000 2.55463 R12 2.73977 0.00000 -0.00000 0.00000 -0.00000 2.73977 R13 2.54530 -0.00000 -0.00000 -0.00001 -0.00001 2.54530 R14 2.53647 0.00000 0.00000 0.00000 0.00001 2.53647 R15 2.19940 0.00000 0.00000 0.00000 0.00000 2.19940 R16 2.04375 -0.00000 -0.00000 -0.00000 -0.00000 2.04375 R17 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R18 2.94798 -0.00000 -0.00000 -0.00000 -0.00001 2.94798 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 2.96816 -0.00000 0.00001 0.00001 0.00002 2.96818 R22 2.80832 0.00000 -0.00000 0.00000 -0.00000 2.80832 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 2.62670 -0.00000 -0.00000 -0.00000 -0.00000 2.62670 R26 2.04580 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R27 2.64244 0.00001 0.00000 0.00001 0.00001 2.64245 R28 2.62421 -0.00000 -0.00000 -0.00000 -0.00000 2.62420 R29 2.05904 -0.00000 -0.00000 -0.00000 -0.00000 2.05904 R30 2.59134 -0.00001 0.00000 -0.00001 -0.00001 2.59133 R31 2.61180 -0.00000 0.00000 0.00000 0.00000 2.61180 R32 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R33 2.66260 -0.00000 -0.00000 -0.00000 -0.00001 2.66259 R34 2.04247 -0.00000 0.00000 -0.00000 -0.00000 2.04247 R35 2.78837 0.00000 0.00000 0.00001 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 2.65710 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 2.65677 0.00000 -0.00000 0.00000 0.00000 2.65677 R43 2.70761 -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 1.55061 -0.00000 0.00000 0.00000 0.00000 1.55061 A2 1.90966 0.00000 0.00000 0.00000 0.00001 1.90967 A3 1.78924 0.00000 -0.00000 0.00000 0.00000 1.78924 A4 1.78548 0.00000 -0.00000 0.00001 0.00000 1.78548 A5 1.91154 -0.00000 0.00000 -0.00001 -0.00000 1.91154 A6 2.11337 -0.00000 0.00001 -0.00001 0.00000 2.11337 A7 2.25797 0.00000 -0.00001 0.00001 0.00000 2.25798 A8 1.96363 0.00000 -0.00000 0.00001 0.00001 1.96364 A9 2.01092 -0.00000 -0.00000 -0.00000 -0.00000 2.01092 A10 2.15051 0.00000 0.00000 0.00000 0.00001 2.15051 A11 2.12173 0.00000 -0.00000 0.00000 -0.00000 2.12173 A12 1.92759 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 2.14133 A15 1.96609 0.00000 -0.00000 0.00001 0.00000 1.96609 A16 1.87677 -0.00000 0.00002 -0.00001 0.00000 1.87678 A17 1.90426 0.00000 -0.00001 0.00001 0.00000 1.90426 A18 1.91816 0.00000 0.00001 -0.00001 0.00000 1.91816 A19 1.88413 -0.00000 -0.00001 0.00001 -0.00000 1.88412 A20 1.91425 -0.00000 0.00000 -0.00001 -0.00000 1.91424 A21 1.83069 -0.00000 -0.00000 0.00000 0.00000 1.83069 A22 1.95406 0.00000 -0.00000 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0.00001 2.10835 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 2.09442 0.00000 -0.00000 0.00000 0.00000 2.09442 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 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A67 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A68 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 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 2.08039 -0.00000 -0.00000 -0.00000 -0.00000 2.08039 A72 2.09576 -0.00000 -0.00000 -0.00000 -0.00000 2.09575 A73 3.14195 0.00000 -0.00000 0.00000 -0.00000 3.14195 A74 3.14138 -0.00000 0.00002 -0.00001 0.00001 3.14139 D1 -0.00681 -0.00000 0.00001 0.00002 0.00002 -0.00679 D2 3.08618 -0.00000 0.00003 -0.00000 0.00003 3.08621 D3 0.00163 0.00000 0.00001 -0.00002 -0.00001 0.00163 D4 3.13740 0.00000 0.00007 0.00000 0.00007 3.13747 D5 -2.91190 -0.00000 0.00009 -0.00011 -0.00001 -2.91191 D6 -0.81097 -0.00000 0.00011 -0.00011 0.00000 -0.81097 D7 1.28493 -0.00000 0.00007 -0.00012 -0.00005 1.28488 D8 0.00207 -0.00000 0.00002 -0.00007 -0.00004 0.00203 D9 3.13619 -0.00000 0.00001 -0.00002 -0.00002 3.13618 D10 -0.00406 0.00000 -0.00004 0.00010 0.00007 -0.00399 D11 3.13785 -0.00000 0.00001 0.00000 0.00001 3.13786 D12 -0.00323 0.00000 -0.00002 0.00006 0.00004 -0.00319 D13 -3.12089 0.00000 0.00003 -0.00000 0.00002 -3.12087 D14 0.00070 -0.00000 -0.00000 0.00000 0.00000 0.00070 D15 -3.13355 -0.00000 0.00001 -0.00004 -0.00002 -3.13358 D16 0.00483 -0.00000 0.00004 -0.00011 -0.00007 0.00476 D17 -3.13706 -0.00000 -0.00000 -0.00001 -0.00001 -3.13707 D18 3.11992 -0.00000 -0.00001 -0.00004 -0.00005 3.11986 D19 -0.02198 0.00000 -0.00005 0.00006 0.00001 -0.02197 D20 1.78819 0.00000 -0.00016 0.00009 -0.00008 1.78812 D21 -0.32786 0.00000 -0.00019 0.00011 -0.00008 -0.32795 D22 -2.40292 0.00000 -0.00019 0.00011 -0.00008 -2.40299 D23 -1.32422 -0.00000 -0.00011 0.00001 -0.00010 -1.32432 D24 2.84291 -0.00000 -0.00013 0.00003 -0.00010 2.84280 D25 0.76785 0.00000 -0.00013 0.00003 -0.00010 0.76775 D26 0.01033 0.00000 -0.00003 -0.00001 -0.00004 0.01029 D27 -3.08478 0.00000 -0.00005 0.00001 -0.00004 -3.08482 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 1.13012 0.00000 -0.00005 0.00015 0.00010 1.13022 D31 -0.98277 0.00000 -0.00006 0.00015 0.00010 -0.98267 D32 -3.04585 0.00000 -0.00004 0.00016 0.00012 -3.04572 D33 -3.06076 -0.00000 -0.00003 0.00013 0.00011 -3.06065 D34 1.10954 0.00000 -0.00003 0.00013 0.00010 1.10965 D35 -0.95354 0.00000 -0.00001 0.00014 0.00013 -0.95341 D36 -0.97355 -0.00000 -0.00002 0.00013 0.00010 -0.97345 D37 -3.08644 -0.00000 -0.00003 0.00013 0.00010 -3.08634 D38 1.13367 -0.00000 -0.00001 0.00014 0.00012 1.13379 D39 -0.03743 0.00000 0.00003 -0.00000 0.00003 -0.03740 D40 -3.12853 0.00000 0.00002 -0.00000 0.00002 -3.12851 D41 2.00103 -0.00000 0.00004 0.00000 0.00004 2.00107 D42 -1.09008 -0.00000 0.00003 0.00000 0.00003 -1.09005 D43 -2.18451 0.00000 0.00005 0.00001 0.00006 -2.18445 D44 1.00757 0.00000 0.00004 0.00001 0.00005 1.00762 D45 0.12733 0.00000 -0.00013 0.00006 -0.00007 0.12726 D46 -3.01597 0.00000 -0.00007 0.00005 -0.00002 -3.01599 D47 -1.90368 0.00000 -0.00014 0.00004 -0.00009 -1.90377 D48 1.23621 0.00000 -0.00008 0.00004 -0.00005 1.23616 D49 2.27389 0.00000 -0.00015 0.00005 -0.00010 2.27379 D50 -0.86941 0.00000 -0.00009 0.00004 -0.00005 -0.86946 D51 -3.11226 0.00000 -0.00001 0.00002 0.00000 -3.11226 D52 -0.02224 0.00000 -0.00003 0.00003 0.00000 -0.02224 D53 -0.01907 0.00000 -0.00000 0.00002 0.00001 -0.01906 D54 3.07095 0.00000 -0.00002 0.00003 0.00001 3.07097 D55 0.04801 -0.00000 0.00003 -0.00002 0.00000 0.04802 D56 -3.13253 -0.00000 0.00003 -0.00002 0.00001 -3.13252 D57 -3.04424 -0.00000 0.00002 -0.00002 -0.00001 -3.04425 D58 0.05840 -0.00000 0.00001 -0.00002 -0.00000 0.05840 D59 -3.14070 -0.00000 -0.00001 0.00001 0.00000 -3.14070 D60 -0.04554 -0.00000 -0.00001 -0.00001 -0.00002 -0.04556 D61 0.05059 -0.00000 0.00000 -0.00000 0.00000 0.05060 D62 -3.13743 -0.00000 0.00000 -0.00002 -0.00002 -3.13745 D63 -3.11542 -0.00000 0.00001 -0.00002 -0.00001 -3.11543 D64 0.07330 -0.00000 0.00002 -0.00001 0.00001 0.07331 D65 0.07327 0.00000 0.00001 -0.00000 0.00001 0.07328 D66 -3.02119 0.00000 0.00002 0.00001 0.00003 -3.02116 D67 -0.03426 -0.00000 -0.00000 -0.00000 -0.00001 -0.03427 D68 3.05793 -0.00000 -0.00001 -0.00002 -0.00002 3.05791 D69 3.07054 0.00000 -0.00001 0.00002 0.00000 3.07054 D70 -0.03127 0.00000 -0.00001 0.00001 0.00000 -0.03127 D71 0.06462 0.00000 0.00008 0.00002 0.00010 0.06473 D72 -3.12988 -0.00000 0.00011 -0.00000 0.00010 -3.12977 D73 -3.07528 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 -0.00001 0.00388 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 -0.00006 -0.00001 -0.00007 0.00140 D79 -3.08954 -0.00000 -0.00074 -0.00006 -0.00080 -3.09034 D80 0.05211 -0.00000 -0.00071 -0.00006 -0.00078 0.05134 D81 0.06134 -0.00000 -0.00076 -0.00006 -0.00083 0.06051 D82 -3.08020 -0.00000 -0.00074 -0.00006 -0.00080 -3.08100 D83 -3.13941 -0.00000 0.00000 -0.00000 -0.00000 -3.13941 D84 0.00658 -0.00000 -0.00006 -0.00001 -0.00006 0.00652 D85 0.00212 -0.00000 -0.00002 -0.00000 -0.00002 0.00210 D86 -3.13507 -0.00000 -0.00008 -0.00000 -0.00009 -3.13516 D87 3.13956 0.00000 -0.00000 0.00000 0.00000 3.13956 D88 -0.00086 0.00000 -0.00001 0.00000 -0.00001 -0.00087 D89 -0.00198 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 3.13659 0.00000 0.00007 0.00000 0.00007 3.13666 D94 -0.00357 0.00000 0.00005 0.00000 0.00005 -0.00352 D95 -0.00090 0.00000 0.00001 0.00000 0.00001 -0.00089 D96 3.14108 0.00000 -0.00000 0.00000 -0.00000 3.14108 D97 3.13927 0.00000 0.00002 0.00000 0.00003 3.13929 D98 -0.00194 0.00000 0.00001 0.00000 0.00002 -0.00192 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 -3.14066 -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 0.003332 0.000006 NO RMS Displacement 0.000539 0.000004 NO Predicted change in Energy=-2.519026D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175536 5.334176 7.729362 2 9 0 -0.350101 7.449869 1.367002 3 9 0 2.902781 10.173487 4.808822 4 8 0 2.670186 5.922730 5.014159 5 1 0 1.721928 5.727033 4.969084 6 7 0 5.256634 6.049357 1.667985 7 7 0 4.960042 8.129772 2.528298 8 7 0 4.756844 7.180024 3.485865 9 7 0 1.853418 7.720974 8.754226 10 7 0 -0.050536 9.151399 15.999666 11 6 0 5.255764 7.398979 1.464428 12 6 0 4.935448 5.952114 2.949363 13 6 0 4.376960 7.547432 4.835933 14 6 0 2.858062 7.325582 5.114030 15 6 0 1.977417 8.111380 4.077657 16 6 0 1.169471 7.414905 3.168551 17 6 0 0.428818 8.137738 2.240640 18 6 0 0.422364 9.535890 2.219576 19 6 0 1.248400 10.224096 3.098461 20 6 0 2.010972 9.506596 3.983940 21 6 0 2.502329 7.840520 6.461911 22 6 0 2.169390 7.117913 7.592050 23 6 0 1.759375 5.492797 9.363149 24 6 0 1.629970 6.842979 9.744585 25 6 0 1.271496 7.317492 11.094983 26 6 0 1.091566 6.424594 12.165119 27 6 0 0.751685 6.891445 13.428245 28 6 0 0.586176 8.270278 13.641500 29 6 0 0.765664 9.172452 12.578284 30 6 0 1.105049 8.695425 11.320022 31 6 0 0.234950 8.756260 14.942801 32 1 0 5.484995 7.854407 0.510652 33 1 0 4.822305 5.043598 3.521697 34 1 0 1.137352 6.333397 3.132416 35 1 0 -0.266997 10.038172 1.541552 36 1 0 2.502089 8.917446 6.586295 37 1 0 1.620477 4.614215 9.977145 38 1 0 1.218613 5.357393 12.024811 39 1 0 0.615418 6.195955 14.248405 40 1 0 0.638287 10.236306 12.743595 41 1 0 1.243901 9.385819 10.496976 42 1 0 4.629012 8.595911 4.973167 43 1 0 4.941488 6.937692 5.544588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164818 0.000000 3 F 5.698892 5.463100 0.000000 4 O 2.821950 4.975543 4.262065 0.000000 5 H 2.824753 4.498495 4.603375 0.969289 0.000000 6 N 6.837027 5.786839 5.693324 4.231150 4.847195 7 N 6.528391 5.478001 3.689158 4.036580 4.713383 8 N 5.298827 5.535637 3.761461 2.875867 3.677205 9 N 2.617425 7.713629 4.762583 4.229526 4.280233 10 N 9.376807 14.734306 11.619024 11.768941 11.685104 11 C 7.280152 5.606942 4.941599 4.633046 5.250335 12 C 5.554039 5.717006 5.040766 3.065234 3.802190 13 C 4.256371 5.864137 3.011662 2.363155 3.221922 14 C 3.357306 4.934366 2.864562 1.418896 1.966513 15 C 4.592065 3.633536 2.375540 2.479345 2.558325 16 C 5.112983 2.357095 3.647551 2.808024 2.529040 17 C 6.406016 1.357616 4.106133 4.197903 3.863682 18 C 7.147429 2.382240 3.641866 5.090905 4.874018 19 C 6.798245 3.639984 2.380099 4.918650 4.893571 20 C 5.609309 4.080827 1.385820 3.786820 3.916523 21 C 2.827540 5.852099 2.887179 2.408750 2.702663 22 C 1.789025 6.723782 4.197708 2.885270 3.002453 23 C 1.693402 8.498139 6.630093 4.464094 4.400463 24 C 2.575899 8.629768 6.088850 4.930096 4.905019 25 C 4.009768 9.863098 7.094619 6.393599 6.345005 26 C 4.694672 10.942071 8.452799 7.340309 7.257194 27 C 6.076982 12.124328 9.470663 8.684233 8.593872 28 C 6.789708 12.337462 9.327650 9.180691 9.108723 29 C 6.342882 11.397590 8.119968 8.450082 8.407454 30 C 5.033566 10.135654 6.914639 7.064092 7.037493 31 C 8.216462 13.651053 10.574658 10.608355 10.529120 32 H 8.331497 5.911457 5.524511 5.651203 6.209993 33 H 4.979384 6.098084 5.626458 2.762596 3.489176 34 H 4.817486 2.564315 4.546798 2.461541 2.020583 35 H 8.147548 2.595513 4.554213 6.133751 5.855743 36 H 3.775322 6.126156 2.213053 3.386472 3.660978 37 H 2.424658 9.276781 7.698141 5.238830 5.131212 38 H 4.400810 10.973979 8.837516 7.181637 7.083308 39 H 6.758295 12.978253 10.495642 9.464038 9.356818 40 H 7.178896 11.754489 8.251818 9.081835 9.052671 41 H 4.994341 9.468112 5.977240 6.639921 6.646263 42 H 4.924943 6.253751 2.344277 3.314299 4.084314 43 H 3.872336 6.761321 3.894618 2.543681 3.487473 6 7 8 9 10 6 N 0.000000 7 N 2.270734 0.000000 8 N 2.198383 1.363908 0.000000 9 N 8.036853 6.969965 6.039713 0.000000 10 N 15.594415 14.409280 13.549628 7.626765 0.000000 11 C 1.364887 1.324134 2.093579 8.051136 15.572441 12 C 1.324593 2.218129 1.351850 6.806190 14.331987 13 C 3.613025 2.450364 1.449822 4.663840 12.116285 14 C 4.388294 3.427980 2.505489 3.796930 11.414492 15 C 4.561987 3.361087 2.990461 4.694475 12.137896 16 C 4.563039 3.910165 3.609031 5.635711 13.005435 17 C 5.291227 4.540353 4.604303 6.680567 13.804639 18 C 5.985845 4.760567 5.093261 6.931340 13.793561 19 C 5.961598 4.299717 4.661076 6.214446 13.010726 20 C 5.277355 3.565327 3.633294 5.095969 12.196460 21 C 5.811729 4.647293 3.791562 2.385390 9.960135 22 C 6.765163 5.869683 4.853816 1.346913 8.930349 23 C 8.470899 7.994566 6.809847 2.311797 7.791309 24 C 8.888982 8.051088 7.004464 1.342243 6.875967 25 C 10.312991 9.362332 8.370497 2.445521 5.400638 26 C 11.299487 10.523358 9.451687 3.727628 4.841860 27 C 12.621703 11.749577 10.722663 4.873232 3.516127 28 C 13.042650 11.943772 11.032680 5.078689 2.596675 29 C 12.204801 10.939937 10.127752 4.232424 3.517453 30 C 10.835089 9.616410 8.775310 2.844806 4.841730 31 C 14.448715 13.298077 12.417464 6.479947 1.163873 32 H 2.156334 2.102926 3.136382 9.009032 16.499510 33 H 2.153240 3.245040 2.137730 6.584983 14.011364 34 H 4.381065 4.266718 3.733956 5.834627 13.225669 35 H 6.814480 5.651337 6.098225 7.866908 14.486900 36 H 6.324811 4.809293 4.208945 2.559735 9.756135 37 H 9.182778 8.888035 7.652248 3.346901 7.723281 38 H 11.137696 10.576773 9.420969 4.084877 5.639564 39 H 13.410046 12.648174 11.573766 5.834751 3.499294 40 H 12.709399 11.290144 10.583427 4.870165 3.500499 41 H 10.255978 8.881846 8.146285 2.486040 5.657748 42 H 4.219369 2.510826 2.057460 4.771357 11.991264 43 H 3.989550 3.243363 2.081144 4.522331 11.795314 11 12 13 14 15 11 C 0.000000 12 C 2.097869 0.000000 13 C 3.487317 2.533002 0.000000 14 C 4.367374 3.299656 1.560002 0.000000 15 C 4.252533 3.832157 2.578920 1.570695 0.000000 16 C 4.427423 4.046033 3.617418 2.577636 1.401545 17 C 4.944459 5.058553 4.761495 3.849310 2.402807 18 C 5.338389 5.808956 5.141801 4.381318 2.810673 19 C 5.168202 5.645032 4.468918 3.880066 2.440053 20 C 4.617214 4.717760 3.187807 2.598362 1.398763 21 C 5.722867 4.671632 2.498789 1.486100 2.456332 22 C 6.866765 5.528536 3.557251 2.580306 3.657155 23 C 8.845793 7.171824 5.618626 4.756178 5.902621 24 C 9.056298 7.608869 5.668958 4.814890 5.817529 25 C 10.422506 9.035482 6.990886 6.187816 7.097284 26 C 11.523661 9.996441 8.109966 7.324626 8.308852 27 C 12.793641 11.322243 9.348838 8.587868 9.509162 28 C 13.070780 11.773353 9.614081 8.875340 9.665810 29 C 12.117096 10.976056 8.696330 7.968950 8.651872 30 C 10.772277 9.605501 7.353006 6.592713 7.318059 31 C 14.447053 13.183341 10.989372 10.272892 11.022859 32 H 1.081503 3.141342 4.475492 5.326492 5.009257 33 H 3.157224 1.079708 2.862645 3.406057 4.220636 34 H 4.569351 3.821573 3.856282 2.805720 2.181836 35 H 6.121453 6.763375 6.214747 5.466877 3.896377 36 H 6.010157 5.285992 2.907894 2.197342 2.686688 37 H 9.666260 7.884715 6.529474 5.703773 6.867425 38 H 11.488619 9.825086 8.151773 7.370242 8.444968 39 H 13.653210 12.099193 10.225962 9.473242 10.438774 40 H 12.513638 11.521584 9.150893 8.462269 9.022587 41 H 10.081146 9.076581 6.726301 5.985499 6.585582 42 H 3.759882 3.343553 1.087047 2.183996 2.840364 43 H 4.118163 2.776076 1.092093 2.162522 3.509294 16 17 18 19 20 16 C 0.000000 17 C 1.389990 0.000000 18 C 2.440758 1.398326 0.000000 19 C 2.811173 2.400096 1.388669 0.000000 20 C 2.397531 2.723248 2.374345 1.371275 0.000000 21 C 3.578251 4.712421 5.019755 4.308894 3.026150 22 C 4.544820 5.719022 6.145094 5.539759 4.330053 23 C 6.512721 7.713379 8.316539 7.867184 6.716380 24 C 6.616902 7.708979 8.083059 7.466492 6.358070 25 C 7.927687 8.932093 9.187772 8.508421 7.477027 26 C 9.051245 10.093036 10.442309 9.831841 8.790662 27 C 10.281531 11.261438 11.521102 10.865437 9.880269 28 C 10.523999 11.402716 11.492995 10.742979 9.840070 29 C 9.580977 10.394757 10.370765 9.550185 8.690523 30 C 8.251689 9.121594 9.164636 8.363698 7.436182 31 C 11.887201 12.718689 12.748466 11.977897 11.127169 32 H 5.087370 5.351454 5.601610 5.500992 5.182884 33 H 4.369326 5.524268 6.421502 6.307891 5.294867 34 H 1.082588 2.133759 3.405943 3.892431 3.399632 35 H 3.404717 2.141153 1.089598 2.180588 3.381860 36 H 3.964149 4.877614 4.876060 3.929893 2.713033 37 H 7.375922 8.584216 9.264892 8.884002 7.746379 38 H 9.092256 10.202161 10.688147 10.166878 9.082914 39 H 11.160465 12.165186 12.485397 11.872144 10.875070 40 H 9.996196 10.712606 10.549511 9.664419 8.896533 41 H 7.589193 8.389823 8.319422 7.445854 6.559163 42 H 4.076744 5.031725 5.114852 4.194526 2.943137 43 H 4.483458 5.720172 6.182945 5.515694 4.197954 21 22 23 24 25 21 C 0.000000 22 C 1.382108 0.000000 23 C 3.805386 2.438423 0.000000 24 C 3.540063 2.236062 1.408982 0.000000 25 C 4.822226 3.621683 2.562574 1.475547 0.000000 26 C 6.043317 4.749248 3.027416 2.514738 1.405288 27 C 7.245364 6.010187 4.415502 3.787226 2.428133 28 C 7.443308 6.358487 5.234031 4.279326 2.803964 29 C 6.496158 5.572621 4.986423 3.768729 2.428358 30 C 5.126841 4.185587 3.809766 2.487790 1.406075 31 C 8.826385 7.775589 6.641278 5.712107 4.236766 32 H 6.656874 7.853780 9.890609 10.057322 11.404820 33 H 4.674390 5.282851 6.611043 7.221712 8.667959 34 H 3.901297 4.644233 6.317875 6.650047 8.024270 35 H 6.058777 7.146497 9.270598 9.005415 10.051722 36 H 1.084085 2.088192 4.471102 3.877989 4.939886 37 H 4.852172 3.501213 1.080829 2.240885 2.946024 38 H 6.225729 4.863413 2.719413 2.752383 2.170107 39 H 8.178906 6.897238 5.066438 4.661796 3.410623 40 H 6.976675 6.213459 5.931705 4.635964 3.411503 41 H 4.500371 3.799805 4.087407 2.679771 2.153218 42 H 2.703656 3.884941 6.093937 5.901988 7.098162 43 H 2.757911 3.450957 5.176385 5.349308 6.664831 26 27 28 29 30 26 C 0.000000 27 C 1.388869 0.000000 28 C 2.416955 1.405009 0.000000 29 C 2.797792 2.434259 1.405902 0.000000 30 C 2.423024 2.797108 2.416451 1.387790 0.000000 31 C 3.726389 2.457322 1.432802 2.458823 3.726298 32 H 12.536873 13.791147 14.021075 13.024480 11.693319 33 H 9.514952 10.868495 11.435326 10.748281 9.379111 34 H 9.033279 10.318151 10.700287 9.870299 8.521567 35 H 11.303266 12.338277 12.258144 11.118692 9.965138 36 H 6.271137 7.347167 7.339309 6.243728 4.940565 37 H 2.888675 4.225005 5.278643 5.317344 4.327269 38 H 1.083856 2.130954 3.390952 3.881516 3.413514 39 H 2.149202 1.083945 2.161482 3.416344 3.881045 40 H 3.881913 3.416094 2.161993 1.084130 2.149126 41 H 3.402171 3.880273 3.400745 2.146179 1.083203 42 H 8.303753 9.456597 9.570296 8.549601 7.260220 43 H 7.675714 8.927969 9.290022 8.479654 7.152868 31 32 33 34 35 31 C 0.000000 32 H 15.383863 0.000000 33 H 12.855711 4.172074 0.000000 34 H 12.090069 5.299917 3.923519 0.000000 35 H 13.471775 6.238349 7.400523 4.269473 0.000000 36 H 8.660086 6.851366 5.457276 4.524279 5.862875 37 H 6.613165 10.726036 7.218649 7.073847 10.204955 38 H 4.586344 12.530481 9.240564 8.946165 11.576505 39 H 2.679944 14.669325 11.579641 11.129083 13.304337 40 H 2.681366 13.371945 11.380406 10.385400 11.240310 41 H 4.602140 10.957133 8.961829 7.972789 9.105383 42 H 10.896197 4.603973 3.842272 4.549618 6.150367 43 H 10.667009 5.145511 2.773786 4.544799 7.263993 36 37 38 39 40 36 H 0.000000 37 H 5.549135 0.000000 38 H 6.625612 2.215117 0.000000 39 H 8.347093 4.664301 2.451815 0.000000 40 H 6.567000 6.342385 4.965604 4.311544 0.000000 41 H 4.134711 4.814586 4.308496 4.964216 2.477377 42 H 2.688749 7.067177 8.476114 10.387433 8.887989 43 H 3.309871 6.006265 7.638745 9.747896 9.012441 41 42 43 41 H 0.000000 42 H 6.526515 0.000000 43 H 6.647678 1.781531 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099689 0.0578102 0.0546200 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 2787.7287955173 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-59935.chk" B after Tr= 0.000769 -0.000426 0.000243 Rot= 1.000000 0.000007 -0.000002 -0.000028 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2905 666. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2606 1223. Error on total polarization charges = 0.01041 SCF Done: E(RB3LYP) = -1754.75209945 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003525 -0.000006933 0.000002419 2 9 0.000001783 0.000004360 0.000002130 3 9 0.000010733 0.000005016 0.000010108 4 8 -0.000003614 -0.000005651 -0.000005760 5 1 0.000001528 0.000001122 0.000002514 6 7 0.000002697 -0.000002083 0.000004637 7 7 0.000002445 -0.000001758 -0.000002672 8 7 -0.000002551 -0.000003245 0.000004102 9 7 0.000000340 -0.000004566 -0.000004996 10 7 0.000000917 0.000000118 0.000002502 11 6 -0.000003166 0.000004989 -0.000002012 12 6 -0.000004008 -0.000003226 -0.000009209 13 6 -0.000002336 -0.000003840 0.000000641 14 6 0.000004706 0.000009656 -0.000001751 15 6 0.000004302 -0.000007671 0.000005602 16 6 -0.000001075 0.000007263 -0.000004643 17 6 -0.000004398 -0.000004380 -0.000004396 18 6 0.000002451 0.000006911 0.000003986 19 6 0.000006650 -0.000002197 0.000005330 20 6 -0.000016539 -0.000000401 -0.000015903 21 6 -0.000003315 -0.000002733 0.000003106 22 6 0.000001285 0.000012355 0.000003170 23 6 0.000002296 0.000003210 -0.000002627 24 6 -0.000001618 -0.000002340 0.000000971 25 6 -0.000000131 -0.000001558 0.000002777 26 6 0.000000649 -0.000001173 -0.000004592 27 6 -0.000000413 0.000000478 0.000003142 28 6 0.000000321 -0.000000779 0.000002106 29 6 0.000001405 0.000001462 -0.000000632 30 6 0.000001878 -0.000000759 0.000000490 31 6 0.000003075 -0.000002429 -0.000002619 32 1 -0.000000460 -0.000000529 -0.000000260 33 1 -0.000003232 0.000000708 0.000001149 34 1 -0.000000296 0.000001517 0.000004009 35 1 -0.000000343 0.000000433 -0.000000028 36 1 0.000000126 0.000000340 -0.000002144 37 1 -0.000001038 -0.000000663 -0.000000777 38 1 -0.000001134 0.000000059 0.000000331 39 1 0.000000075 -0.000000326 -0.000000709 40 1 0.000002133 -0.000001069 0.000000609 41 1 0.000001302 -0.000000303 0.000000317 42 1 0.000000087 -0.000000732 -0.000001147 43 1 0.000000007 0.000001347 0.000000731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016539 RMS 0.000004055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014328 RMS 0.000001825 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= -3.38D-09 DEPred=-2.52D-09 R= 1.34D+00 Trust test= 1.34D+00 RLast= 1.69D-03 DXMaxT set to 1.35D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00038 0.00287 0.00735 0.00970 0.01127 Eigenvalues --- 0.01225 0.01467 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 0.02128 Eigenvalues --- 0.02129 0.02148 0.02159 0.02165 0.02214 Eigenvalues --- 0.02244 0.02340 0.02345 0.02415 0.02452 Eigenvalues --- 0.02485 0.03696 0.03851 0.04830 0.04930 Eigenvalues --- 0.05485 0.06477 0.06894 0.07106 0.07578 Eigenvalues --- 0.07936 0.08264 0.09425 0.12308 0.13166 Eigenvalues --- 0.15682 0.15800 0.15978 0.15998 0.16000 Eigenvalues --- 0.16004 0.16008 0.16012 0.16057 0.16140 Eigenvalues --- 0.16521 0.17824 0.20131 0.22035 0.22373 Eigenvalues --- 0.22770 0.22993 0.23309 0.23717 0.23860 Eigenvalues --- 0.23940 0.24104 0.24571 0.24779 0.24967 Eigenvalues --- 0.25078 0.25138 0.25286 0.25777 0.26017 Eigenvalues --- 0.26697 0.27963 0.31261 0.32905 0.33690 Eigenvalues --- 0.34390 0.34822 0.35014 0.35129 0.35329 Eigenvalues --- 0.35386 0.35400 0.35487 0.35560 0.35671 Eigenvalues --- 0.35891 0.35953 0.36214 0.37916 0.38561 Eigenvalues --- 0.38937 0.40124 0.40707 0.41296 0.41932 Eigenvalues --- 0.42629 0.43448 0.44403 0.44868 0.44931 Eigenvalues --- 0.45730 0.46086 0.46139 0.46652 0.47789 Eigenvalues --- 0.48589 0.50179 0.50424 0.50856 0.51029 Eigenvalues --- 0.52697 0.53617 0.53942 0.55004 0.55836 Eigenvalues --- 0.58959 0.64429 1.25773 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.22375921D-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: 2.49668 -1.49668 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00078335 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 3.38077 0.00001 -0.00000 0.00001 0.00001 3.38078 R2 3.20007 -0.00000 0.00001 -0.00000 0.00000 3.20007 R3 2.56552 -0.00000 -0.00000 -0.00000 -0.00001 2.56552 R4 2.61882 0.00001 0.00001 0.00001 0.00002 2.61884 R5 1.83169 -0.00000 -0.00001 -0.00000 -0.00001 1.83168 R6 2.68132 0.00001 -0.00001 0.00000 -0.00001 2.68132 R7 2.57926 0.00000 0.00000 0.00000 0.00000 2.57927 R8 2.50312 -0.00000 -0.00000 -0.00000 -0.00001 2.50311 R9 2.57741 0.00000 0.00000 0.00000 0.00000 2.57742 R10 2.50225 -0.00000 0.00000 -0.00000 -0.00000 2.50225 R11 2.55463 0.00000 0.00000 0.00000 0.00000 2.55463 R12 2.73977 0.00000 -0.00000 0.00000 -0.00000 2.73976 R13 2.54530 -0.00000 -0.00001 -0.00000 -0.00001 2.54528 R14 2.53647 0.00000 0.00001 0.00000 0.00001 2.53648 R15 2.19940 0.00000 0.00000 0.00000 0.00000 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 2.94798 -0.00000 -0.00001 -0.00001 -0.00002 2.94796 R19 2.05422 -0.00000 -0.00000 -0.00000 -0.00000 2.05422 R20 2.06376 -0.00000 -0.00000 -0.00000 -0.00000 2.06375 R21 2.96818 -0.00000 0.00003 -0.00001 0.00002 2.96821 R22 2.80832 0.00000 -0.00000 0.00000 0.00000 2.80832 R23 2.64854 -0.00000 -0.00000 -0.00000 -0.00000 2.64853 R24 2.64328 0.00000 0.00000 -0.00000 -0.00000 2.64328 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 2.64245 0.00000 0.00001 0.00000 0.00002 2.64247 R28 2.62420 0.00000 -0.00001 0.00000 -0.00001 2.62420 R29 2.05904 0.00000 -0.00000 -0.00000 -0.00000 2.05904 R30 2.59133 -0.00001 -0.00001 -0.00001 -0.00001 2.59132 R31 2.61180 -0.00000 0.00001 -0.00000 0.00001 2.61181 R32 2.04862 0.00000 -0.00000 -0.00000 -0.00000 2.04862 R33 2.66259 -0.00000 -0.00001 -0.00000 -0.00001 2.66258 R34 2.04247 0.00000 -0.00000 -0.00000 -0.00000 2.04247 R35 2.78838 0.00000 0.00001 0.00000 0.00001 2.78839 R36 2.65561 -0.00000 -0.00000 -0.00000 -0.00000 2.65561 R37 2.65710 -0.00000 0.00000 -0.00000 0.00000 2.65710 R38 2.62458 0.00000 -0.00000 0.00000 0.00000 2.62458 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 2.65677 0.00000 0.00000 0.00000 0.00000 2.65677 R43 2.70760 -0.00000 -0.00001 -0.00000 -0.00001 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 1.55061 -0.00000 0.00000 -0.00000 0.00000 1.55061 A2 1.90967 -0.00000 0.00001 -0.00000 0.00001 1.90968 A3 1.78924 0.00000 0.00000 0.00000 0.00001 1.78925 A4 1.78548 0.00000 0.00001 -0.00000 0.00001 1.78549 A5 1.91154 -0.00000 -0.00001 0.00000 -0.00000 1.91154 A6 2.11337 -0.00000 0.00001 -0.00000 0.00000 2.11337 A7 2.25798 0.00000 0.00000 0.00000 0.00000 2.25798 A8 1.96364 0.00000 0.00001 0.00000 0.00001 1.96365 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 2.14133 -0.00000 -0.00001 -0.00000 -0.00001 2.14132 A15 1.96609 -0.00000 0.00000 -0.00000 -0.00000 1.96609 A16 1.87678 -0.00000 0.00000 0.00000 0.00000 1.87678 A17 1.90426 0.00000 0.00000 0.00000 0.00001 1.90427 A18 1.91816 0.00000 0.00000 0.00000 0.00001 1.91817 A19 1.88412 -0.00000 -0.00000 -0.00001 -0.00001 1.88411 A20 1.91424 -0.00000 -0.00001 -0.00000 -0.00001 1.91424 A21 1.83069 -0.00000 0.00000 -0.00001 -0.00001 1.83068 A22 1.95406 0.00000 -0.00000 0.00000 -0.00000 1.95406 A23 1.95490 0.00000 0.00000 0.00001 0.00001 1.95491 A24 1.93599 0.00000 0.00002 -0.00000 0.00002 1.93601 A25 1.92354 0.00000 0.00005 0.00001 0.00005 1.92360 A26 1.86595 -0.00000 -0.00006 -0.00000 -0.00007 1.86589 A27 2.09739 0.00000 -0.00001 0.00001 -0.00000 2.09738 A28 2.12913 -0.00000 0.00001 -0.00001 0.00000 2.12913 A29 2.05561 -0.00000 0.00000 -0.00000 0.00000 2.05561 A30 2.07346 0.00000 0.00000 0.00000 0.00000 2.07347 A31 2.13553 -0.00000 -0.00001 -0.00001 -0.00002 2.13551 A32 2.07307 0.00000 0.00001 0.00001 0.00002 2.07309 A33 2.06215 0.00000 0.00000 0.00000 0.00001 2.06215 A34 2.08779 0.00000 0.00000 0.00000 0.00000 2.08779 A35 2.13232 -0.00000 -0.00001 -0.00000 -0.00001 2.13231 A36 2.07515 0.00000 0.00000 0.00000 0.00000 2.07516 A37 2.06373 -0.00000 -0.00001 -0.00001 -0.00001 2.06372 A38 2.14328 0.00000 0.00001 0.00000 0.00001 2.14329 A39 2.07164 -0.00000 0.00001 -0.00000 0.00000 2.07164 A40 2.04380 -0.00000 0.00001 -0.00001 -0.00000 2.04380 A41 2.08338 0.00000 -0.00000 0.00000 0.00000 2.08338 A42 2.15536 0.00000 -0.00001 0.00001 0.00000 2.15536 A43 2.23717 0.00000 0.00001 0.00000 0.00001 2.23718 A44 2.03570 -0.00000 -0.00001 -0.00001 -0.00002 2.03568 A45 2.01032 0.00000 0.00000 0.00000 0.00001 2.01032 A46 1.96167 -0.00000 -0.00000 -0.00000 -0.00001 1.96166 A47 2.19348 -0.00000 0.00000 -0.00000 0.00000 2.19348 A48 2.12700 0.00000 0.00000 0.00001 0.00001 2.12700 A49 1.95360 0.00000 -0.00000 0.00000 0.00000 1.95360 A50 2.09846 -0.00000 -0.00003 -0.00000 -0.00003 2.09843 A51 2.23111 -0.00000 0.00003 0.00000 0.00003 2.23114 A52 1.99522 -0.00000 -0.00001 -0.00000 -0.00001 1.99521 A53 2.10058 0.00000 -0.00002 -0.00000 -0.00002 2.10056 A54 2.18736 0.00000 0.00002 0.00000 0.00002 2.18738 A55 2.12198 0.00000 0.00002 0.00000 0.00002 2.12200 A56 2.08332 -0.00000 -0.00001 -0.00000 -0.00001 2.08331 A57 2.07788 0.00000 -0.00001 -0.00000 -0.00001 2.07787 A58 2.10635 -0.00000 0.00000 0.00000 0.00000 2.10636 A59 2.10835 0.00000 0.00001 0.00000 0.00002 2.10836 A60 2.06848 -0.00000 -0.00002 -0.00000 -0.00002 2.06846 A61 2.09064 0.00000 0.00000 -0.00000 0.00000 2.09064 A62 2.09813 -0.00000 -0.00000 -0.00000 -0.00000 2.09812 A63 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 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 2.09495 0.00000 0.00001 0.00000 0.00001 2.09496 A67 2.09015 -0.00000 -0.00000 -0.00000 -0.00000 2.09014 A68 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 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 2.08039 -0.00000 -0.00000 -0.00000 -0.00000 2.08039 A72 2.09575 -0.00000 -0.00001 0.00000 -0.00000 2.09575 A73 3.14195 0.00000 -0.00000 0.00000 -0.00000 3.14195 A74 3.14139 -0.00000 0.00001 -0.00001 0.00000 3.14139 D1 -0.00679 -0.00000 0.00004 -0.00003 0.00000 -0.00679 D2 3.08621 -0.00000 0.00004 -0.00003 0.00001 3.08622 D3 0.00163 0.00000 -0.00001 0.00004 0.00003 0.00166 D4 3.13747 0.00000 0.00010 0.00002 0.00012 3.13759 D5 -2.91191 -0.00000 -0.00002 -0.00007 -0.00008 -2.91200 D6 -0.81097 -0.00000 0.00000 -0.00008 -0.00007 -0.81104 D7 1.28488 -0.00000 -0.00008 -0.00007 -0.00015 1.28473 D8 0.00203 0.00000 -0.00007 0.00008 0.00002 0.00205 D9 3.13618 0.00000 -0.00003 0.00003 0.00001 3.13619 D10 -0.00399 -0.00000 0.00010 -0.00013 -0.00003 -0.00402 D11 3.13786 -0.00000 0.00001 -0.00001 0.00000 3.13786 D12 -0.00319 -0.00000 0.00006 -0.00007 -0.00001 -0.00320 D13 -3.12087 -0.00000 0.00004 -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 -3.13357 D16 0.00476 0.00000 -0.00011 0.00013 0.00002 0.00478 D17 -3.13707 0.00000 -0.00002 0.00002 0.00000 -3.13707 D18 3.11986 0.00000 -0.00008 0.00012 0.00004 3.11990 D19 -0.02197 0.00000 0.00001 0.00000 0.00001 -0.02196 D20 1.78812 0.00000 -0.00011 0.00007 -0.00004 1.78808 D21 -0.32795 0.00000 -0.00012 0.00007 -0.00005 -0.32800 D22 -2.40299 0.00000 -0.00012 0.00007 -0.00005 -2.40304 D23 -1.32432 0.00000 -0.00015 0.00009 -0.00005 -1.32437 D24 2.84280 0.00000 -0.00015 0.00009 -0.00006 2.84274 D25 0.76775 0.00000 -0.00015 0.00009 -0.00006 0.76769 D26 0.01029 0.00000 -0.00006 0.00002 -0.00003 0.01026 D27 -3.08482 0.00000 -0.00006 0.00002 -0.00004 -3.08486 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 1.13022 -0.00000 0.00015 -0.00018 -0.00003 1.13019 D31 -0.98267 0.00000 0.00015 -0.00017 -0.00003 -0.98270 D32 -3.04572 0.00000 0.00018 -0.00018 0.00001 -3.04571 D33 -3.06065 -0.00000 0.00016 -0.00018 -0.00002 -3.06067 D34 1.10965 -0.00000 0.00015 -0.00017 -0.00002 1.10963 D35 -0.95341 0.00000 0.00019 -0.00017 0.00002 -0.95339 D36 -0.97345 -0.00000 0.00015 -0.00018 -0.00003 -0.97348 D37 -3.08634 -0.00000 0.00015 -0.00017 -0.00003 -3.08637 D38 1.13379 -0.00000 0.00018 -0.00017 0.00001 1.13380 D39 -0.03740 0.00000 0.00005 -0.00001 0.00004 -0.03736 D40 -3.12851 0.00000 0.00003 0.00001 0.00004 -3.12847 D41 2.00107 -0.00000 0.00006 -0.00003 0.00003 2.00110 D42 -1.09005 -0.00000 0.00004 -0.00001 0.00004 -1.09001 D43 -2.18445 -0.00000 0.00009 -0.00002 0.00006 -2.18439 D44 1.00762 0.00000 0.00007 -0.00000 0.00007 1.00769 D45 0.12726 0.00000 -0.00010 0.00003 -0.00008 0.12718 D46 -3.01599 0.00000 -0.00003 0.00003 -0.00001 -3.01600 D47 -1.90377 0.00000 -0.00014 0.00004 -0.00010 -1.90387 D48 1.23616 0.00000 -0.00007 0.00003 -0.00004 1.23613 D49 2.27379 0.00000 -0.00015 0.00003 -0.00011 2.27368 D50 -0.86946 0.00000 -0.00008 0.00003 -0.00005 -0.86951 D51 -3.11226 0.00000 0.00000 0.00002 0.00002 -3.11225 D52 -0.02224 0.00000 0.00000 0.00003 0.00003 -0.02221 D53 -0.01906 0.00000 0.00002 -0.00000 0.00001 -0.01904 D54 3.07097 0.00000 0.00002 0.00001 0.00003 3.07099 D55 0.04802 -0.00000 0.00001 0.00002 0.00002 0.04804 D56 -3.13252 -0.00000 0.00001 -0.00004 -0.00003 -3.13254 D57 -3.04425 -0.00000 -0.00001 0.00004 0.00003 -3.04422 D58 0.05840 -0.00000 -0.00001 -0.00002 -0.00002 0.05838 D59 -3.14070 -0.00000 0.00001 -0.00001 0.00000 -3.14070 D60 -0.04556 -0.00000 -0.00002 0.00001 -0.00001 -0.04557 D61 0.05060 -0.00000 0.00000 -0.00001 -0.00001 0.05058 D62 -3.13745 -0.00000 -0.00003 0.00000 -0.00003 -3.13748 D63 -3.11543 0.00000 -0.00001 0.00002 0.00001 -3.11542 D64 0.07331 0.00000 0.00001 -0.00000 0.00001 0.07332 D65 0.07328 0.00000 0.00002 -0.00000 0.00002 0.07330 D66 -3.02116 -0.00000 0.00004 -0.00002 0.00003 -3.02114 D67 -0.03427 -0.00000 -0.00001 -0.00002 -0.00002 -0.03429 D68 3.05791 -0.00000 -0.00003 0.00000 -0.00003 3.05788 D69 3.07054 0.00000 0.00001 -0.00003 -0.00002 3.07052 D70 -0.03127 0.00000 0.00000 0.00003 0.00003 -0.03124 D71 0.06473 -0.00000 0.00015 -0.00001 0.00014 0.06487 D72 -3.12977 -0.00000 0.00016 -0.00000 0.00015 -3.12962 D73 -3.07523 -0.00000 0.00008 -0.00001 0.00008 -3.07515 D74 0.01346 -0.00000 0.00009 -0.00000 0.00009 0.01354 D75 0.00388 -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 -3.09034 -0.00000 -0.00120 -0.00007 -0.00127 -3.09161 D80 0.05134 -0.00000 -0.00116 -0.00008 -0.00124 0.05010 D81 0.06051 -0.00000 -0.00124 -0.00009 -0.00132 0.05919 D82 -3.08100 -0.00000 -0.00120 -0.00009 -0.00129 -3.08229 D83 -3.13941 -0.00000 -0.00000 -0.00000 -0.00001 -3.13942 D84 0.00652 -0.00000 -0.00009 -0.00001 -0.00010 0.00642 D85 0.00210 -0.00000 -0.00004 -0.00000 -0.00004 0.00206 D86 -3.13516 -0.00000 -0.00013 -0.00001 -0.00014 -3.13529 D87 3.13956 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 -0.00192 D90 3.14081 0.00000 0.00002 0.00000 0.00003 3.14083 D91 -0.00069 -0.00000 0.00001 0.00000 0.00002 -0.00068 D92 -3.14087 -0.00000 -0.00001 -0.00000 -0.00002 -3.14089 D93 3.13666 0.00000 0.00010 0.00001 0.00011 3.13677 D94 -0.00352 0.00000 0.00007 0.00000 0.00008 -0.00344 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 3.13929 0.00000 0.00004 0.00000 0.00004 3.13934 D98 -0.00192 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 -3.14070 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 0.004935 0.000006 NO RMS Displacement 0.000783 0.000004 NO Predicted change in Energy=-3.250903D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176187 5.334148 7.729490 2 9 0 -0.350429 7.449400 1.367476 3 9 0 2.902633 10.173501 4.808755 4 8 0 2.670615 5.922714 5.014197 5 1 0 1.722385 5.726862 4.969311 6 7 0 5.256706 6.049617 1.667780 7 7 0 4.959802 8.130005 2.528038 8 7 0 4.756895 7.180257 3.485669 9 7 0 1.853568 7.720923 8.754231 10 7 0 -0.051004 9.151551 15.999448 11 6 0 5.255546 7.399232 1.464161 12 6 0 4.935664 5.952360 2.949189 13 6 0 4.377119 7.547648 4.835770 14 6 0 2.858294 7.325591 5.114047 15 6 0 1.977389 8.111265 4.077784 16 6 0 1.169399 7.414670 3.168813 17 6 0 0.428530 8.137382 2.240984 18 6 0 0.421904 9.535541 2.219897 19 6 0 1.247986 10.223864 3.098641 20 6 0 2.010755 9.506483 3.984034 21 6 0 2.502567 7.840503 6.461941 22 6 0 2.169712 7.117882 7.592099 23 6 0 1.759906 5.492762 9.363250 24 6 0 1.630192 6.842930 9.744614 25 6 0 1.271543 7.317466 11.094965 26 6 0 1.090197 6.424505 12.164809 27 6 0 0.750183 6.891405 13.427882 28 6 0 0.585949 8.270353 13.641380 29 6 0 0.766827 9.172589 12.578452 30 6 0 1.106334 8.695511 11.320244 31 6 0 0.234590 8.756378 14.942624 32 1 0 5.484585 7.854671 0.510345 33 1 0 4.822756 5.043850 3.521578 34 1 0 1.137410 6.333158 3.132743 35 1 0 -0.267631 10.037714 1.541969 36 1 0 2.502196 8.917432 6.586289 37 1 0 1.621254 4.614163 9.977278 38 1 0 1.216139 5.357204 12.024314 39 1 0 0.612807 6.195859 14.247807 40 1 0 0.640434 10.236532 12.743943 41 1 0 1.246254 9.385955 10.497422 42 1 0 4.629048 8.596160 4.972955 43 1 0 4.941804 6.938003 5.544379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164727 0.000000 3 F 5.698926 5.463107 0.000000 4 O 2.822000 4.975546 4.262069 0.000000 5 H 2.824668 4.498546 4.603408 0.969285 0.000000 6 N 6.837092 5.787014 5.693312 4.231132 4.847237 7 N 6.528432 5.478018 3.689104 4.036520 4.713361 8 N 5.298885 5.535697 3.761430 2.875826 3.677200 9 N 2.617417 7.713332 4.762610 4.229536 4.280082 10 N 9.376841 14.733689 11.618949 11.768957 11.684919 11 C 7.280204 5.607033 4.941567 4.633004 5.250345 12 C 5.554113 5.717143 5.040757 3.065221 3.802223 13 C 4.256441 5.864165 3.011635 2.363133 3.221910 14 C 3.357328 4.934373 2.864571 1.418893 1.966513 15 C 4.592042 3.633535 2.375545 2.479352 2.558364 16 C 5.112922 2.357095 3.647556 2.808029 2.529088 17 C 6.405944 1.357613 4.106144 4.197905 3.863734 18 C 7.147366 2.382247 3.641868 5.090908 4.874071 19 C 6.798209 3.639988 2.380102 4.918651 4.893618 20 C 5.609295 4.080828 1.385830 3.786826 3.916563 21 C 2.827547 5.852018 2.887206 2.408759 2.702611 22 C 1.789029 6.723612 4.197735 2.885292 3.002342 23 C 1.693405 8.497903 6.630126 4.464136 4.400331 24 C 2.575900 8.629433 6.088885 4.930124 4.904857 25 C 4.009782 9.862670 7.094634 6.393628 6.344834 26 C 4.694711 10.941125 8.452894 7.340352 7.256828 27 C 6.077023 12.123371 9.470721 8.684269 8.593531 28 C 6.789742 12.336916 9.327607 9.180715 9.108546 29 C 6.342898 11.397527 8.119832 8.450092 8.407446 30 C 5.033573 10.135706 6.914523 7.064107 7.037524 31 C 8.216493 13.650461 10.574592 10.608371 10.528935 32 H 8.331541 5.911540 5.524471 5.651156 6.210000 33 H 4.979470 6.098252 5.626458 2.762612 3.489231 34 H 4.817381 2.564338 4.546787 2.461514 2.020587 35 H 8.147466 2.595510 4.554218 6.133750 5.855791 36 H 3.775330 6.126059 2.213071 3.386470 3.660937 37 H 2.424640 9.276572 7.698169 5.238858 5.131087 38 H 4.400879 10.972676 8.837718 7.181716 7.082795 39 H 6.758340 12.976985 10.495744 9.464077 9.356367 40 H 7.178903 11.754741 8.251590 9.081830 9.052770 41 H 4.994333 9.468662 5.977019 6.639925 6.646478 42 H 4.925011 6.253777 2.344243 3.314283 4.084308 43 H 3.872428 6.761345 3.894587 2.543660 3.487438 6 7 8 9 10 6 N 0.000000 7 N 2.270729 0.000000 8 N 2.198382 1.363909 0.000000 9 N 8.036940 6.970044 6.039815 0.000000 10 N 15.594567 14.409393 13.549781 7.626747 0.000000 11 C 1.364889 1.324133 2.093585 8.051214 15.572561 12 C 1.324590 2.218127 1.351851 6.806294 14.332164 13 C 3.613023 2.450365 1.449820 4.663975 12.116455 14 C 4.388308 3.427953 2.505478 3.796933 11.414469 15 C 4.562065 3.361079 2.990490 4.694342 12.137654 16 C 4.563173 3.910173 3.609082 5.635492 13.005051 17 C 5.291371 4.540361 4.604353 6.680311 13.804124 18 C 5.985968 4.760568 5.093299 6.931091 13.793010 19 C 5.961672 4.299699 4.661092 6.214270 13.010306 20 C 5.277419 3.565318 3.633315 5.095853 12.196189 21 C 5.811758 4.647301 3.791584 2.385391 9.960101 22 C 6.765226 5.869727 4.853882 1.346906 8.930337 23 C 8.471007 7.994655 6.809959 2.311791 7.791358 24 C 8.889106 8.051201 7.004602 1.342247 6.875980 25 C 10.313137 9.362463 8.370656 2.445520 5.400644 26 C 11.299910 10.523779 9.452158 3.727664 4.841857 27 C 12.622099 11.749963 10.723096 4.873251 3.516122 28 C 13.042804 11.943896 11.032840 5.078677 2.596672 29 C 12.204701 10.939782 10.127622 4.232376 3.517458 30 C 10.834962 9.616230 8.775143 2.844750 4.841731 31 C 14.448865 13.298192 12.417617 6.479928 1.163874 32 H 2.156340 2.102925 3.136387 9.009097 16.499605 33 H 2.153242 3.245036 2.137724 6.585093 14.011566 34 H 4.381223 4.266733 3.734007 5.834372 13.225270 35 H 6.814620 5.651349 6.098270 7.866621 14.486232 36 H 6.324825 4.809289 4.208953 2.559751 9.756086 37 H 9.182853 8.888094 7.652324 3.346905 7.723398 38 H 11.138376 10.577461 9.421726 4.084963 5.639540 39 H 13.410603 12.648726 11.574373 5.834783 3.499287 40 H 12.709116 11.289779 10.583086 4.870091 3.500512 41 H 10.255606 8.881381 8.145820 2.485936 5.657748 42 H 4.219362 2.510839 2.057460 4.771517 11.991451 43 H 3.989539 3.243379 2.081145 4.522534 11.795609 11 12 13 14 15 11 C 0.000000 12 C 2.097873 0.000000 13 C 3.487321 2.533003 0.000000 14 C 4.367369 3.299672 1.559992 0.000000 15 C 4.252568 3.832230 2.578936 1.570707 0.000000 16 C 4.427491 4.046151 3.617443 2.577643 1.401543 17 C 4.944532 5.058668 4.761518 3.849318 2.402807 18 C 5.338451 5.809052 5.141813 4.381323 2.810666 19 C 5.168231 5.645091 4.468918 3.880071 2.440046 20 C 4.617243 4.717815 3.187815 2.598373 1.398762 21 C 5.722885 4.671667 2.498828 1.486100 2.456283 22 C 6.866815 5.528611 3.557343 2.580315 3.657076 23 C 8.845888 7.171948 5.618757 4.756200 5.902542 24 C 9.056410 7.609012 5.669125 4.814909 5.817403 25 C 10.422636 9.035649 6.991073 6.187829 7.097123 26 C 11.524065 9.996908 8.110494 7.324709 8.308564 27 C 12.794015 11.322679 9.349316 8.587928 9.508860 28 C 13.070908 11.773532 9.614262 8.875332 9.665597 29 C 12.116965 10.975963 8.696192 7.968875 8.651775 30 C 10.772124 9.605373 7.352824 6.592641 7.318012 31 C 14.447173 13.183516 10.989543 10.272872 11.022625 32 H 1.081503 3.141347 4.475494 5.326481 5.009280 33 H 3.157229 1.079707 2.862638 3.406084 4.220725 34 H 4.569434 3.821706 3.856294 2.805697 2.181819 35 H 6.121530 6.763480 6.214761 5.466879 3.896368 36 H 6.010163 5.286011 2.907913 2.197330 2.686619 37 H 9.666325 7.884802 6.529565 5.703781 6.867356 38 H 11.489278 9.825831 8.152606 7.370414 8.444624 39 H 13.653745 12.099800 10.226623 9.473335 10.438402 40 H 12.513314 11.521299 9.150525 8.462139 9.022556 41 H 10.080739 9.076185 6.725770 5.985357 6.585677 42 H 3.759890 3.343549 1.087045 2.183992 2.840378 43 H 4.118173 2.776066 1.092091 2.162504 3.509302 16 17 18 19 20 16 C 0.000000 17 C 1.389987 0.000000 18 C 2.440755 1.398334 0.000000 19 C 2.811169 2.400102 1.388665 0.000000 20 C 2.397530 2.723251 2.374337 1.371268 0.000000 21 C 3.578179 4.712350 5.019686 4.308848 3.026118 22 C 4.544686 5.718875 6.144955 5.539664 4.329990 23 C 6.512564 7.713187 8.316358 7.867066 6.716312 24 C 6.616675 7.708701 8.082790 7.466309 6.357958 25 C 7.927407 8.931737 9.187415 8.508167 7.476869 26 C 9.050671 10.092277 10.441573 9.831349 8.790398 27 C 10.280956 11.260667 11.520337 10.864913 9.879977 28 C 10.523653 11.402258 11.492514 10.742618 9.839838 29 C 9.580900 10.394678 10.370649 9.550053 8.690389 30 C 8.251688 9.121616 9.164628 8.363653 7.436103 31 C 11.886828 12.718193 12.747940 11.977497 11.126910 32 H 5.087424 5.351516 5.601664 5.501011 5.182903 33 H 4.369468 5.524408 6.421618 6.307964 5.294932 34 H 1.082586 2.133769 3.405950 3.892427 3.399621 35 H 3.404708 2.141151 1.089597 2.180590 3.381853 36 H 3.964062 4.877524 4.875967 3.929822 2.712974 37 H 7.375785 8.584049 9.264738 8.883903 7.746320 38 H 9.091493 10.201140 10.687184 10.166269 9.082622 39 H 11.159723 12.164180 12.484413 11.871487 10.874720 40 H 9.996291 10.712773 10.549631 9.664427 8.896447 41 H 7.589492 8.390255 8.319817 7.446077 6.559209 42 H 4.076765 5.031748 5.114863 4.194527 2.943146 43 H 4.483478 5.720190 6.182952 5.515688 4.197954 21 22 23 24 25 21 C 0.000000 22 C 1.382111 0.000000 23 C 3.805395 2.438429 0.000000 24 C 3.540076 2.236069 1.408978 0.000000 25 C 4.822230 3.621687 2.562593 1.475555 0.000000 26 C 6.043388 4.749295 3.027439 2.514760 1.405287 27 C 7.245411 6.010218 4.415539 3.787246 2.428137 28 C 7.443288 6.358482 5.234079 4.279341 2.803972 29 C 6.496072 5.572578 4.986468 3.768733 2.428364 30 C 5.126754 4.185541 3.809801 2.487789 1.406077 31 C 8.826355 7.775576 6.641325 5.712118 4.236770 32 H 6.656885 7.853819 9.890691 10.057420 11.404933 33 H 4.674429 5.282934 6.611180 7.221865 8.668139 34 H 3.901192 4.644060 6.317672 6.649777 8.023954 35 H 6.058701 7.146337 9.270380 9.005097 10.051296 36 H 1.084084 2.088200 4.471116 3.878011 4.939895 37 H 4.852172 3.501213 1.080828 2.240896 2.946077 38 H 6.225886 4.863519 2.719433 2.752426 2.170112 39 H 8.178983 6.897285 5.066466 4.661815 3.410623 40 H 6.976536 6.213386 5.931750 4.635960 3.411506 41 H 4.500206 3.799715 4.087437 2.679759 2.153217 42 H 2.703705 3.885042 6.094075 5.902177 7.098374 43 H 2.757953 3.451088 5.176579 5.349560 6.665119 26 27 28 29 30 26 C 0.000000 27 C 1.388870 0.000000 28 C 2.416957 1.405010 0.000000 29 C 2.797791 2.434258 1.405903 0.000000 30 C 2.423018 2.797103 2.416450 1.387788 0.000000 31 C 3.726386 2.457316 1.432798 2.458825 3.726296 32 H 12.537246 13.791491 14.021180 13.024337 11.693160 33 H 9.515442 10.868955 11.435525 10.748210 9.378998 34 H 9.032651 10.317532 10.699919 9.870213 8.521552 35 H 11.302376 12.337348 12.257565 11.118565 9.965136 36 H 6.271229 7.347227 7.339280 6.243607 4.940446 37 H 2.888712 4.225077 5.278753 5.317462 4.327367 38 H 1.083851 2.130937 3.390941 3.881510 3.413512 39 H 2.149201 1.083943 2.161481 3.416342 3.881038 40 H 3.881910 3.416093 2.161994 1.084129 2.149123 41 H 3.402164 3.880266 3.400741 2.146173 1.083202 42 H 8.304355 9.457145 9.570496 8.549421 7.259990 43 H 7.676500 8.928689 9.290320 8.479504 7.152641 31 32 33 34 35 31 C 0.000000 32 H 15.383959 0.000000 33 H 12.855910 4.172081 0.000000 34 H 12.089680 5.299992 3.923683 0.000000 35 H 13.471140 6.238423 7.400647 4.269478 0.000000 36 H 8.660042 6.851364 5.457297 4.524168 5.862775 37 H 6.613278 10.726091 7.218746 7.073662 10.204765 38 H 4.586323 12.531099 9.241341 8.945318 11.575331 39 H 2.679940 14.669824 11.580276 11.128284 13.303133 40 H 2.681373 13.371611 11.380149 10.385494 11.240478 41 H 4.602136 10.956732 8.961453 7.973074 9.105865 42 H 10.896387 4.603980 3.842255 4.549626 6.150382 43 H 10.667303 5.145521 2.773755 4.544805 7.264001 36 37 38 39 40 36 H 0.000000 37 H 5.549143 0.000000 38 H 6.625804 2.215081 0.000000 39 H 8.347192 4.664349 2.451790 0.000000 40 H 6.566802 6.342514 4.965596 4.311543 0.000000 41 H 4.134473 4.814684 4.308496 4.964208 2.477369 42 H 2.688784 7.067275 8.477054 10.388192 8.887526 43 H 3.309894 6.006403 7.639964 9.748880 9.011981 41 42 43 41 H 0.000000 42 H 6.525857 0.000000 43 H 6.646969 1.781524 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099576 0.0578108 0.0546212 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 2787.7294965105 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-59935.chk" B after Tr= 0.001112 -0.000601 0.000328 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 3.33D-15 for 1115. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2438 2283. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2540 1386. Error on total polarization charges = 0.01041 SCF Done: E(RB3LYP) = -1754.75209945 A.U. after 7 cycles NFock= 7 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 -0.000003245 -0.000005196 0.000001467 2 9 0.000001448 0.000004428 0.000001852 3 9 0.000006473 0.000002550 0.000007728 4 8 -0.000000228 -0.000005799 -0.000004270 5 1 -0.000003122 0.000000521 0.000001625 6 7 0.000000230 -0.000003395 0.000000152 7 7 0.000002915 0.000000448 -0.000001309 8 7 -0.000002841 -0.000002761 -0.000000016 9 7 0.000000233 -0.000003105 -0.000003345 10 7 0.000001642 -0.000000941 -0.000000316 11 6 -0.000002753 0.000002948 0.000002810 12 6 -0.000001100 -0.000001080 -0.000005906 13 6 -0.000002977 -0.000002019 0.000002502 14 6 -0.000000931 0.000010449 -0.000002087 15 6 0.000006745 -0.000008444 0.000006956 16 6 -0.000001135 0.000004617 -0.000002659 17 6 -0.000003118 0.000000875 -0.000003215 18 6 0.000001079 0.000000820 0.000002060 19 6 0.000003432 0.000000291 0.000003695 20 6 -0.000007441 0.000000820 -0.000011712 21 6 -0.000000521 -0.000003535 0.000000236 22 6 0.000002025 0.000009106 0.000003791 23 6 0.000002165 0.000000327 -0.000004414 24 6 -0.000002300 0.000000797 0.000003692 25 6 0.000000712 -0.000000342 0.000000213 26 6 0.000000485 -0.000000156 -0.000003244 27 6 -0.000000181 0.000002198 0.000000978 28 6 0.000000963 -0.000001924 -0.000000316 29 6 0.000001424 -0.000000422 0.000000454 30 6 0.000001534 -0.000001391 -0.000000083 31 6 0.000001604 -0.000000043 0.000002354 32 1 -0.000000425 -0.000000985 -0.000000679 33 1 -0.000003012 -0.000000283 0.000000349 34 1 -0.000001215 0.000000696 0.000001650 35 1 -0.000000581 0.000001731 -0.000000171 36 1 -0.000000464 0.000001011 -0.000000770 37 1 -0.000001353 -0.000001150 -0.000000074 38 1 -0.000000757 -0.000001343 -0.000000392 39 1 -0.000000040 -0.000000911 0.000000125 40 1 0.000001872 -0.000000239 0.000000953 41 1 0.000001350 0.000000010 0.000000055 42 1 -0.000000065 0.000000645 -0.000001420 43 1 0.000001474 0.000000175 0.000000699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011712 RMS 0.000003010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008999 RMS 0.000001379 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= -4.32D-09 DEPred=-3.25D-09 R= 1.33D+00 Trust test= 1.33D+00 RLast= 2.62D-03 DXMaxT set to 1.35D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00040 0.00289 0.00617 0.00911 0.01120 Eigenvalues --- 0.01229 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 0.02340 0.02352 0.02412 0.02452 Eigenvalues --- 0.02492 0.03750 0.03922 0.04801 0.04899 Eigenvalues --- 0.05488 0.06476 0.06876 0.07076 0.07628 Eigenvalues --- 0.07956 0.08264 0.09446 0.12295 0.13019 Eigenvalues --- 0.15439 0.15780 0.15914 0.15980 0.16000 Eigenvalues --- 0.16005 0.16008 0.16012 0.16045 0.16112 Eigenvalues --- 0.16422 0.17954 0.20271 0.21716 0.22039 Eigenvalues --- 0.22572 0.23036 0.23272 0.23746 0.23876 Eigenvalues --- 0.23946 0.24004 0.24182 0.24823 0.24965 Eigenvalues --- 0.25050 0.25166 0.25460 0.25755 0.25800 Eigenvalues --- 0.26554 0.27987 0.31246 0.33008 0.33647 Eigenvalues --- 0.34404 0.34717 0.35018 0.35149 0.35310 Eigenvalues --- 0.35383 0.35399 0.35514 0.35579 0.35730 Eigenvalues --- 0.35913 0.35966 0.36255 0.37858 0.38672 Eigenvalues --- 0.38957 0.39723 0.40897 0.41311 0.41914 Eigenvalues --- 0.42560 0.43294 0.44685 0.44802 0.45165 Eigenvalues --- 0.45770 0.46027 0.46134 0.46667 0.47822 Eigenvalues --- 0.48204 0.49797 0.50566 0.50665 0.51161 Eigenvalues --- 0.52641 0.53296 0.53943 0.54831 0.56765 Eigenvalues --- 0.58811 0.64573 1.26071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.58618250D-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: 1.41339 -0.41339 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00029282 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38078 0.00000 0.00000 0.00002 0.00002 3.38080 R2 3.20007 -0.00000 0.00000 -0.00001 -0.00000 3.20007 R3 2.56552 -0.00000 -0.00000 -0.00000 -0.00001 2.56551 R4 2.61884 0.00001 0.00001 0.00002 0.00003 2.61887 R5 1.83168 0.00000 -0.00000 0.00000 -0.00000 1.83168 R6 2.68132 0.00001 -0.00000 0.00001 0.00001 2.68133 R7 2.57927 0.00000 0.00000 0.00000 0.00000 2.57927 R8 2.50311 -0.00000 -0.00000 -0.00000 -0.00001 2.50311 R9 2.57742 0.00000 0.00000 0.00000 0.00000 2.57742 R10 2.50225 -0.00000 -0.00000 -0.00000 -0.00000 2.50225 R11 2.55463 0.00000 0.00000 0.00000 0.00000 2.55463 R12 2.73976 0.00000 -0.00000 0.00000 0.00000 2.73976 R13 2.54528 -0.00000 -0.00001 -0.00001 -0.00001 2.54527 R14 2.53648 0.00000 0.00000 -0.00000 0.00000 2.53648 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 -0.00001 -0.00001 -0.00002 2.94794 R19 2.05422 0.00000 -0.00000 0.00000 -0.00000 2.05422 R20 2.06375 0.00000 -0.00000 0.00000 -0.00000 2.06375 R21 2.96821 -0.00001 0.00001 -0.00001 -0.00001 2.96820 R22 2.80832 -0.00000 0.00000 0.00000 0.00000 2.80833 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 2.62669 R26 2.04579 0.00000 -0.00000 -0.00000 -0.00000 2.04579 R27 2.64247 -0.00000 0.00001 0.00000 0.00001 2.64248 R28 2.62420 0.00000 -0.00000 0.00000 -0.00000 2.62420 R29 2.05904 0.00000 -0.00000 0.00000 0.00000 2.05904 R30 2.59132 -0.00000 -0.00001 -0.00001 -0.00002 2.59130 R31 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R32 2.04862 0.00000 -0.00000 0.00000 -0.00000 2.04862 R33 2.66258 0.00000 -0.00000 -0.00000 -0.00000 2.66258 R34 2.04247 0.00000 -0.00000 0.00000 0.00000 2.04247 R35 2.78839 -0.00000 0.00001 -0.00000 0.00000 2.78840 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 2.04835 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 2.04870 R46 2.04695 0.00000 -0.00000 0.00000 -0.00000 2.04695 A1 1.55061 -0.00000 0.00000 -0.00000 -0.00000 1.55060 A2 1.90968 -0.00000 0.00000 -0.00000 0.00000 1.90968 A3 1.78925 -0.00000 0.00000 -0.00000 0.00000 1.78925 A4 1.78549 -0.00000 0.00000 -0.00000 0.00000 1.78549 A5 1.91154 -0.00000 -0.00000 -0.00000 -0.00000 1.91153 A6 2.11337 -0.00000 0.00000 -0.00001 -0.00001 2.11336 A7 2.25798 0.00000 0.00000 0.00001 0.00002 2.25800 A8 1.96365 0.00000 0.00001 0.00000 0.00001 1.96366 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 2.14132 -0.00000 -0.00000 -0.00001 -0.00001 2.14131 A15 1.96609 -0.00000 -0.00000 -0.00000 -0.00000 1.96609 A16 1.87678 -0.00000 0.00000 -0.00002 -0.00001 1.87677 A17 1.90427 0.00000 0.00000 0.00001 0.00002 1.90428 A18 1.91817 0.00000 0.00000 -0.00000 0.00000 1.91817 A19 1.88411 0.00000 -0.00000 0.00001 0.00000 1.88412 A20 1.91424 -0.00000 -0.00000 -0.00000 -0.00001 1.91423 A21 1.83068 0.00000 -0.00000 -0.00000 -0.00001 1.83067 A22 1.95406 -0.00000 -0.00000 -0.00001 -0.00001 1.95405 A23 1.95491 0.00000 0.00001 0.00001 0.00001 1.95492 A24 1.93601 -0.00000 0.00001 -0.00001 0.00000 1.93601 A25 1.92360 -0.00000 0.00002 0.00000 0.00002 1.92362 A26 1.86589 0.00000 -0.00003 0.00001 -0.00002 1.86587 A27 2.09738 0.00000 -0.00000 0.00001 0.00001 2.09739 A28 2.12913 -0.00000 0.00000 -0.00000 0.00000 2.12913 A29 2.05561 -0.00000 0.00000 -0.00001 -0.00001 2.05560 A30 2.07347 0.00000 0.00000 0.00000 0.00001 2.07347 A31 2.13551 -0.00000 -0.00001 -0.00002 -0.00003 2.13548 A32 2.07309 0.00000 0.00001 0.00002 0.00002 2.07311 A33 2.06215 0.00000 0.00000 0.00000 0.00001 2.06216 A34 2.08779 -0.00000 0.00000 -0.00000 0.00000 2.08780 A35 2.13231 -0.00000 -0.00000 -0.00000 -0.00001 2.13230 A36 2.07516 0.00000 0.00000 0.00000 0.00000 2.07516 A37 2.06372 -0.00000 -0.00001 -0.00001 -0.00001 2.06371 A38 2.14329 0.00000 0.00000 0.00001 0.00001 2.14330 A39 2.07164 -0.00000 0.00000 -0.00000 -0.00000 2.07164 A40 2.04380 -0.00000 -0.00000 -0.00001 -0.00001 2.04378 A41 2.08338 0.00000 0.00000 0.00000 0.00000 2.08339 A42 2.15536 0.00000 0.00000 0.00001 0.00001 2.15537 A43 2.23718 0.00000 0.00000 0.00000 0.00001 2.23719 A44 2.03568 -0.00000 -0.00001 -0.00001 -0.00002 2.03566 A45 2.01032 -0.00000 0.00000 0.00001 0.00001 2.01033 A46 1.96166 -0.00000 -0.00000 -0.00000 -0.00001 1.96165 A47 2.19348 -0.00000 0.00000 -0.00001 -0.00001 2.19347 A48 2.12700 0.00000 0.00000 0.00001 0.00001 2.12702 A49 1.95360 0.00000 0.00000 0.00000 0.00001 1.95360 A50 2.09843 -0.00000 -0.00001 -0.00000 -0.00001 2.09842 A51 2.23114 -0.00000 0.00001 -0.00000 0.00001 2.23115 A52 1.99521 -0.00000 -0.00000 -0.00000 -0.00000 1.99520 A53 2.10056 -0.00000 -0.00001 0.00000 -0.00001 2.10056 A54 2.18738 0.00000 0.00001 -0.00000 0.00001 2.18739 A55 2.12200 -0.00000 0.00001 -0.00000 0.00001 2.12201 A56 2.08331 0.00000 -0.00001 -0.00000 -0.00001 2.08330 A57 2.07787 0.00000 -0.00000 0.00000 -0.00000 2.07787 A58 2.10636 -0.00000 0.00000 -0.00000 0.00000 2.10636 A59 2.10836 0.00000 0.00001 0.00000 0.00001 2.10837 A60 2.06846 0.00000 -0.00001 -0.00000 -0.00001 2.06845 A61 2.09064 0.00000 0.00000 0.00000 0.00000 2.09064 A62 2.09812 -0.00000 -0.00000 -0.00000 -0.00000 2.09812 A63 2.09442 -0.00000 0.00000 0.00000 0.00000 2.09442 A64 2.09430 -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 2.09014 -0.00000 -0.00000 -0.00000 -0.00000 2.09014 A68 2.09369 -0.00000 0.00000 -0.00000 0.00000 2.09369 A69 2.09935 0.00000 -0.00000 0.00000 0.00000 2.09935 A70 2.10705 -0.00000 0.00000 0.00000 0.00000 2.10705 A71 2.08039 -0.00000 -0.00000 -0.00000 -0.00000 2.08039 A72 2.09575 0.00000 -0.00000 0.00000 -0.00000 2.09575 A73 3.14195 0.00000 -0.00000 0.00000 -0.00000 3.14195 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00679 -0.00000 0.00000 -0.00001 -0.00001 -0.00679 D2 3.08622 -0.00000 0.00000 -0.00001 -0.00000 3.08622 D3 0.00166 0.00000 0.00001 0.00000 0.00002 0.00167 D4 3.13759 0.00000 0.00005 0.00000 0.00005 3.13764 D5 -2.91200 -0.00000 -0.00004 -0.00013 -0.00016 -2.91216 D6 -0.81104 -0.00000 -0.00003 -0.00014 -0.00017 -0.81121 D7 1.28473 -0.00000 -0.00006 -0.00013 -0.00019 1.28454 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 -0.00400 D11 3.13786 -0.00000 0.00000 -0.00001 -0.00001 3.13785 D12 -0.00320 0.00000 -0.00000 0.00002 0.00001 -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 -3.13357 0.00000 0.00000 -0.00001 -0.00001 -3.13358 D16 0.00478 0.00000 0.00001 -0.00003 -0.00002 0.00477 D17 -3.13707 0.00000 0.00000 0.00000 0.00000 -3.13707 D18 3.11990 0.00000 0.00001 0.00003 0.00004 3.11994 D19 -0.02196 0.00000 0.00000 0.00006 0.00007 -0.02190 D20 1.78808 0.00000 -0.00002 0.00017 0.00016 1.78823 D21 -0.32800 0.00000 -0.00002 0.00019 0.00017 -0.32783 D22 -2.40304 0.00000 -0.00002 0.00019 0.00017 -2.40287 D23 -1.32437 0.00000 -0.00002 0.00011 0.00009 -1.32428 D24 2.84274 0.00000 -0.00003 0.00013 0.00010 2.84284 D25 0.76769 0.00000 -0.00003 0.00013 0.00011 0.76780 D26 0.01026 0.00000 -0.00001 0.00001 -0.00000 0.01025 D27 -3.08486 0.00000 -0.00002 0.00001 -0.00001 -3.08487 D28 -0.00916 -0.00000 0.00002 -0.00001 0.00002 -0.00915 D29 3.14067 -0.00000 0.00000 -0.00001 -0.00001 3.14066 D30 1.13019 0.00000 -0.00001 0.00004 0.00003 1.13023 D31 -0.98270 0.00000 -0.00001 0.00005 0.00004 -0.98265 D32 -3.04571 0.00000 0.00000 0.00005 0.00005 -3.04566 D33 -3.06067 -0.00000 -0.00001 0.00002 0.00001 -3.06065 D34 1.10963 -0.00000 -0.00001 0.00003 0.00002 1.10965 D35 -0.95339 -0.00000 0.00001 0.00003 0.00003 -0.95336 D36 -0.97348 -0.00000 -0.00001 0.00002 0.00001 -0.97347 D37 -3.08637 -0.00000 -0.00001 0.00003 0.00002 -3.08635 D38 1.13380 0.00000 0.00000 0.00003 0.00003 1.13383 D39 -0.03736 0.00000 0.00001 0.00001 0.00002 -0.03734 D40 -3.12847 0.00000 0.00002 0.00002 0.00003 -3.12843 D41 2.00110 0.00000 0.00001 -0.00000 0.00001 2.00111 D42 -1.09001 0.00000 0.00001 0.00001 0.00002 -1.08999 D43 -2.18439 -0.00000 0.00003 0.00000 0.00003 -2.18436 D44 1.00769 -0.00000 0.00003 0.00001 0.00004 1.00773 D45 0.12718 0.00000 -0.00003 0.00009 0.00006 0.12724 D46 -3.01600 0.00000 -0.00000 0.00008 0.00007 -3.01593 D47 -1.90387 0.00000 -0.00004 0.00009 0.00005 -1.90383 D48 1.23613 0.00000 -0.00001 0.00007 0.00006 1.23618 D49 2.27368 0.00000 -0.00005 0.00009 0.00005 2.27373 D50 -0.86951 0.00000 -0.00002 0.00008 0.00006 -0.86945 D51 -3.11225 0.00000 0.00001 0.00001 0.00002 -3.11223 D52 -0.02221 0.00000 0.00001 0.00004 0.00005 -0.02216 D53 -0.01904 -0.00000 0.00001 0.00000 0.00001 -0.01904 D54 3.07099 0.00000 0.00001 0.00003 0.00004 3.07103 D55 0.04804 -0.00000 0.00001 -0.00005 -0.00004 0.04800 D56 -3.13254 0.00000 -0.00001 -0.00001 -0.00002 -3.13256 D57 -3.04422 -0.00000 0.00001 -0.00005 -0.00003 -3.04426 D58 0.05838 0.00000 -0.00001 0.00000 -0.00001 0.05837 D59 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14070 D60 -0.04557 -0.00000 -0.00001 -0.00001 -0.00001 -0.04558 D61 0.05058 -0.00000 -0.00001 -0.00002 -0.00003 0.05055 D62 -3.13748 -0.00000 -0.00001 -0.00003 -0.00004 -3.13752 D63 -3.11542 0.00000 0.00000 0.00000 0.00000 -3.11542 D64 0.07332 0.00000 0.00001 -0.00000 0.00000 0.07333 D65 0.07330 0.00000 0.00001 0.00001 0.00001 0.07332 D66 -3.02114 0.00000 0.00001 0.00000 0.00001 -3.02113 D67 -0.03429 0.00000 -0.00001 -0.00000 -0.00001 -0.03431 D68 3.05788 -0.00000 -0.00001 0.00000 -0.00001 3.05787 D69 3.07052 0.00000 -0.00001 0.00005 0.00004 3.07056 D70 -0.03124 -0.00000 0.00001 -0.00000 0.00001 -0.03123 D71 0.06487 -0.00000 0.00006 -0.00003 0.00003 0.06491 D72 -3.12962 -0.00000 0.00006 -0.00002 0.00004 -3.12958 D73 -3.07515 -0.00000 0.00003 -0.00001 0.00003 -3.07512 D74 0.01354 -0.00000 0.00004 -0.00000 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 3.13671 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 -3.09161 -0.00000 -0.00053 -0.00001 -0.00053 -3.09214 D80 0.05010 -0.00000 -0.00051 -0.00001 -0.00052 0.04958 D81 0.05919 -0.00000 -0.00055 -0.00001 -0.00056 0.05863 D82 -3.08229 -0.00000 -0.00053 -0.00001 -0.00055 -3.08283 D83 -3.13942 -0.00000 -0.00000 -0.00000 -0.00000 -3.13942 D84 0.00642 -0.00000 -0.00004 -0.00000 -0.00005 0.00637 D85 0.00206 -0.00000 -0.00002 -0.00000 -0.00002 0.00204 D86 -3.13529 -0.00000 -0.00006 -0.00000 -0.00006 -3.13535 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 -0.00192 0.00000 0.00002 0.00000 0.00002 -0.00190 D90 3.14083 0.00000 0.00001 0.00000 0.00001 3.14084 D91 -0.00068 -0.00000 0.00001 -0.00000 0.00001 -0.00067 D92 -3.14089 -0.00000 -0.00001 -0.00000 -0.00001 -3.14090 D93 3.13677 0.00000 0.00005 -0.00000 0.00004 3.13682 D94 -0.00344 0.00000 0.00003 -0.00000 0.00003 -0.00341 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 -0.00188 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 0.00039 D104 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.14070 -0.00000 -0.00001 -0.00000 -0.00001 -3.14071 D106 -0.00028 -0.00000 -0.00001 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 0.001769 0.000006 NO RMS Displacement 0.000293 0.000004 NO Predicted change in Energy=-2.291510D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176496 5.334124 7.729579 2 9 0 -0.350500 7.449213 1.367552 3 9 0 2.902542 10.173468 4.808748 4 8 0 2.670702 5.922676 5.014203 5 1 0 1.722478 5.726766 4.969485 6 7 0 5.256667 6.049811 1.667660 7 7 0 4.959883 8.130156 2.528065 8 7 0 4.756866 7.180349 3.485616 9 7 0 1.853561 7.720895 8.754231 10 7 0 -0.051137 9.151623 15.999387 11 6 0 5.255610 7.399444 1.464143 12 6 0 4.935577 5.952480 2.949048 13 6 0 4.377117 7.547685 4.835740 14 6 0 2.858317 7.325566 5.114051 15 6 0 1.977355 8.111190 4.077802 16 6 0 1.169363 7.414558 3.168863 17 6 0 0.428460 8.137227 2.241028 18 6 0 0.421798 9.535391 2.219920 19 6 0 1.247883 10.223751 3.098629 20 6 0 2.010678 9.506407 3.984017 21 6 0 2.502557 7.840481 6.461938 22 6 0 2.169792 7.117865 7.592125 23 6 0 1.760195 5.492747 9.363331 24 6 0 1.630286 6.842908 9.744645 25 6 0 1.271576 7.317456 11.094978 26 6 0 1.089712 6.424477 12.164716 27 6 0 0.749654 6.891401 13.427771 28 6 0 0.585892 8.270391 13.641353 29 6 0 0.767276 9.172647 12.578526 30 6 0 1.106822 8.695543 11.320339 31 6 0 0.234492 8.756435 14.942578 32 1 0 5.484711 7.854939 0.510370 33 1 0 4.822574 5.043941 3.521373 34 1 0 1.137394 6.333044 3.132861 35 1 0 -0.267772 10.037522 1.541996 36 1 0 2.502078 8.917415 6.586237 37 1 0 1.621704 4.614145 9.977391 38 1 0 1.215240 5.357138 12.024155 39 1 0 0.611870 6.195837 14.247611 40 1 0 0.641247 10.236621 12.744081 41 1 0 1.247131 9.386001 10.497596 42 1 0 4.629008 8.596205 4.972930 43 1 0 4.941849 6.938060 5.544328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164823 0.000000 3 F 5.698916 5.463119 0.000000 4 O 2.822038 4.975544 4.262064 0.000000 5 H 2.824609 4.498665 4.603427 0.969283 0.000000 6 N 6.837143 5.786942 5.693231 4.231162 4.847360 7 N 6.528459 5.478197 3.689077 4.036607 4.713556 8 N 5.298875 5.535672 3.761376 2.875830 3.677265 9 N 2.617418 7.713283 4.762595 4.229554 4.279957 10 N 9.376853 14.733582 11.618898 11.768975 11.684780 11 C 7.280259 5.607162 4.941510 4.633089 5.250552 12 C 5.554130 5.716988 5.040680 3.065194 3.802252 13 C 4.256393 5.864161 3.011617 2.363124 3.221916 14 C 3.357336 4.934374 2.864561 1.418897 1.966517 15 C 4.592083 3.633535 2.375551 2.479348 2.558425 16 C 5.112989 2.357096 3.647563 2.808026 2.529194 17 C 6.406028 1.357609 4.106159 4.197902 3.863843 18 C 7.147443 2.382249 3.641877 5.090903 4.874167 19 C 6.798269 3.639989 2.380111 4.918646 4.893691 20 C 5.609337 4.080821 1.385846 3.786824 3.916617 21 C 2.827552 5.851991 2.887188 2.408772 2.702541 22 C 1.789041 6.723613 4.197716 2.885320 3.002247 23 C 1.693403 8.497957 6.630108 4.464166 4.400235 24 C 2.575901 8.629415 6.088870 4.930149 4.904734 25 C 4.009788 9.862622 7.094613 6.393652 6.344704 26 C 4.694721 10.940888 8.452902 7.340379 7.256620 27 C 6.077037 12.123134 9.470715 8.684295 8.593332 28 C 6.789754 12.336830 9.327566 9.180737 9.108411 29 C 6.342905 11.397613 8.119757 8.450108 8.407378 30 C 5.033577 10.135832 6.914455 7.064125 7.037472 31 C 8.216504 13.650361 10.574544 10.608390 10.528797 32 H 8.331613 5.911773 5.524421 5.651266 6.210252 33 H 4.979451 6.097948 5.626358 2.762476 3.489108 34 H 4.817405 2.564367 4.546779 2.461480 2.020665 35 H 8.147550 2.595500 4.554232 6.133743 5.855885 36 H 3.775342 6.125969 2.213031 3.386471 3.660861 37 H 2.424629 9.276666 7.698148 5.238882 5.131004 38 H 4.400901 10.972307 8.837767 7.181757 7.082534 39 H 6.758354 12.976634 10.495754 9.464102 9.356126 40 H 7.178907 11.754941 8.251482 9.081841 9.052745 41 H 4.994331 9.468964 5.976912 6.639937 6.646499 42 H 4.924947 6.253786 2.344226 3.314276 4.084313 43 H 3.872351 6.761338 3.894575 2.543648 3.487410 6 7 8 9 10 6 N 0.000000 7 N 2.270730 0.000000 8 N 2.198382 1.363911 0.000000 9 N 8.036986 6.970070 6.039840 0.000000 10 N 15.594628 14.409380 13.549807 7.626739 0.000000 11 C 1.364891 1.324132 2.093586 8.051252 15.572572 12 C 1.324586 2.218128 1.351853 6.806340 14.332243 13 C 3.613028 2.450358 1.449821 4.664001 12.116479 14 C 4.388308 3.428013 2.505469 3.796937 11.414462 15 C 4.562012 3.361178 2.990456 4.694321 12.137606 16 C 4.563135 3.910339 3.609067 5.635452 13.004975 17 C 5.291279 4.540510 4.604314 6.680274 13.804038 18 C 5.985834 4.760657 5.093233 6.931058 13.792921 19 C 5.961526 4.299724 4.661010 6.214255 13.010245 20 C 5.277310 3.565343 3.633248 5.095849 12.196150 21 C 5.811774 4.647335 3.791592 2.385394 9.960090 22 C 6.765266 5.869757 4.853892 1.346899 8.930328 23 C 8.471068 7.994672 6.809961 2.311788 7.791376 24 C 8.889169 8.051226 7.004627 1.342249 6.875984 25 C 10.313205 9.362483 8.370689 2.445519 5.400645 26 C 11.300092 10.523906 9.452308 3.727676 4.841856 27 C 12.622268 11.750069 10.723230 4.873258 3.516118 28 C 13.042870 11.943895 11.032869 5.078670 2.596671 29 C 12.204660 10.939676 10.127541 4.232355 3.517461 30 C 10.834912 9.616123 8.775050 2.844726 4.841732 31 C 14.448927 13.298182 12.417643 6.479919 1.163875 32 H 2.156342 2.102923 3.136387 9.009133 16.499596 33 H 2.153245 3.245033 2.137717 6.585129 14.011672 34 H 4.381261 4.266944 3.734025 5.834281 13.225146 35 H 6.814473 5.651438 6.098203 7.866584 14.486128 36 H 6.324817 4.809297 4.208956 2.559772 9.756083 37 H 9.182904 8.888095 7.652306 3.346905 7.723441 38 H 11.138668 10.577699 9.421988 4.084998 5.639530 39 H 13.410840 12.648895 11.574575 5.834794 3.499281 40 H 12.708996 11.289588 10.582924 4.870060 3.500519 41 H 10.255452 8.881165 8.145612 2.485891 5.657751 42 H 4.219347 2.510786 2.057449 4.771531 11.991455 43 H 3.989568 3.243341 2.081158 4.522591 11.795678 11 12 13 14 15 11 C 0.000000 12 C 2.097873 0.000000 13 C 3.487319 2.533015 0.000000 14 C 4.367414 3.299639 1.559983 0.000000 15 C 4.252617 3.832127 2.578927 1.570704 0.000000 16 C 4.427608 4.046031 3.617443 2.577643 1.401541 17 C 4.944618 5.058509 4.761510 3.849319 2.402809 18 C 5.338465 5.808880 5.141794 4.381318 2.810664 19 C 5.168185 5.644929 4.468891 3.880064 2.440046 20 C 4.617211 4.717689 3.187798 2.598371 1.398762 21 C 5.722916 4.671673 2.498844 1.486102 2.456263 22 C 6.866857 5.528640 3.557343 2.580321 3.657075 23 C 8.845936 7.171989 5.618730 4.756203 5.902560 24 C 9.056457 7.609070 5.669139 4.814916 5.817396 25 C 10.422678 9.035720 6.991097 6.187834 7.097104 26 C 11.524214 9.997099 8.110642 7.324738 8.308495 27 C 12.794144 11.322860 9.349448 8.587950 9.508788 28 C 13.070932 11.773609 9.614287 8.875330 9.665559 29 C 12.116884 10.975931 8.696101 7.968848 8.651779 30 C 10.772043 9.605325 7.352715 6.592615 7.318035 31 C 14.447188 13.183592 10.989566 10.272865 11.022579 32 H 1.081502 3.141346 4.475489 5.326544 5.009370 33 H 3.157231 1.079707 2.862643 3.405986 4.220533 34 H 4.569631 3.821625 3.856288 2.805671 2.181800 35 H 6.121541 6.763299 6.214743 5.466874 3.896365 36 H 6.010160 5.286010 2.907949 2.197321 2.686555 37 H 9.666362 7.884827 6.529512 5.703778 6.867384 38 H 11.489537 9.826134 8.152869 7.370478 8.444534 39 H 13.653938 12.100049 10.226822 9.473369 10.438302 40 H 12.513150 11.521190 9.150353 8.462092 9.022585 41 H 10.080554 9.076027 6.725535 5.985303 6.585751 42 H 3.759847 3.343556 1.087044 2.183984 2.840380 43 H 4.118158 2.776128 1.092091 2.162500 3.509296 16 17 18 19 20 16 C 0.000000 17 C 1.389987 0.000000 18 C 2.440753 1.398339 0.000000 19 C 2.811168 2.400108 1.388664 0.000000 20 C 2.397524 2.723248 2.374326 1.371259 0.000000 21 C 3.578151 4.712326 5.019662 4.308832 3.026111 22 C 4.544682 5.718879 6.144958 5.539671 4.329999 23 C 6.512594 7.713234 8.316405 7.867105 6.716340 24 C 6.616657 7.708690 8.082784 7.466314 6.357967 25 C 7.927369 8.931701 9.187383 8.508155 7.476867 26 C 9.050524 10.092093 10.441401 9.831247 8.790352 27 C 10.280810 11.260482 11.520160 10.864803 9.879925 28 C 10.523590 11.402190 11.492445 10.742573 9.839811 29 C 9.580935 10.394746 10.370712 9.550091 8.690398 30 C 8.251751 9.121720 9.164728 8.363721 7.436133 31 C 11.886756 12.718113 12.747858 11.977441 11.126875 32 H 5.087608 5.351685 5.601747 5.501006 5.182902 33 H 4.369215 5.524123 6.421350 6.307738 5.294752 34 H 1.082585 2.133783 3.405960 3.892427 3.399607 35 H 3.404701 2.141146 1.089597 2.180596 3.381846 36 H 3.963983 4.877440 4.875878 3.929749 2.712920 37 H 7.375838 8.584128 9.264815 8.883962 7.746357 38 H 9.091276 10.200858 10.686926 10.166121 9.082564 39 H 11.159514 12.163908 12.484154 11.871327 10.874644 40 H 9.996387 10.712930 10.549780 9.664518 8.896475 41 H 7.589662 8.390504 8.320061 7.446242 6.559284 42 H 4.076775 5.031754 5.114856 4.194510 2.943138 43 H 4.483474 5.720181 6.182935 5.515668 4.197944 21 22 23 24 25 21 C 0.000000 22 C 1.382111 0.000000 23 C 3.805395 2.438431 0.000000 24 C 3.540081 2.236070 1.408976 0.000000 25 C 4.822232 3.621685 2.562599 1.475557 0.000000 26 C 6.043415 4.749310 3.027446 2.514766 1.405285 27 C 7.245429 6.010227 4.415552 3.787252 2.428137 28 C 7.443281 6.358476 5.234097 4.279346 2.803975 29 C 6.496038 5.572555 4.986485 3.768733 2.428367 30 C 5.126721 4.185517 3.809814 2.487787 1.406078 31 C 8.826343 7.775567 6.641342 5.712121 4.236771 32 H 6.656922 7.853867 9.890748 10.057467 11.404969 33 H 4.674402 5.282938 6.611207 7.221918 8.668215 34 H 3.901127 4.644010 6.317652 6.649706 8.023863 35 H 6.058675 7.146340 9.270432 9.005089 10.051259 36 H 1.084084 2.088207 4.471129 3.878033 4.939914 37 H 4.852170 3.501215 1.080829 2.240899 2.946095 38 H 6.225949 4.863560 2.719440 2.752444 2.170114 39 H 8.179013 6.897300 5.066476 4.661821 3.410621 40 H 6.976481 6.213352 5.931767 4.635958 3.411507 41 H 4.500140 3.799671 4.087447 2.679750 2.153216 42 H 2.703712 3.885025 6.094027 5.902173 7.098381 43 H 2.757991 3.451102 5.176546 5.349595 6.665175 26 27 28 29 30 26 C 0.000000 27 C 1.388872 0.000000 28 C 2.416960 1.405009 0.000000 29 C 2.797792 2.434258 1.405904 0.000000 30 C 2.423016 2.797100 2.416450 1.387787 0.000000 31 C 3.726385 2.457312 1.432796 2.458827 3.726296 32 H 12.537385 13.791607 14.021190 13.024244 11.693073 33 H 9.515646 10.869154 11.435622 10.748194 9.378959 34 H 9.032443 10.317329 10.699808 9.870204 8.521569 35 H 11.302169 12.337134 12.257485 11.118647 9.965259 36 H 6.271279 7.347265 7.339283 6.243573 4.940414 37 H 2.888720 4.225101 5.278793 5.317507 4.327403 38 H 1.083849 2.130932 3.390937 3.881509 3.413512 39 H 2.149200 1.083943 2.161481 3.416342 3.881035 40 H 3.881911 3.416092 2.161995 1.084128 2.149122 41 H 3.402160 3.880263 3.400740 2.146172 1.083201 42 H 8.304505 9.457276 9.570502 8.549289 7.259839 43 H 7.676735 8.928905 9.290387 8.479409 7.152516 31 32 33 34 35 31 C 0.000000 32 H 15.383956 0.000000 33 H 12.856011 4.172083 0.000000 34 H 12.089560 5.300264 3.923427 0.000000 35 H 13.471044 6.238508 7.400365 4.269485 0.000000 36 H 8.660040 6.851359 5.457279 4.524063 5.862685 37 H 6.613319 10.726139 7.218758 7.073667 10.204853 38 H 4.586314 12.531347 9.241659 8.945030 11.575015 39 H 2.679935 14.670003 11.580547 11.128013 13.302818 40 H 2.681378 13.371434 11.380060 10.385549 11.240670 41 H 4.602136 10.956546 8.961303 7.973199 9.106161 42 H 10.896390 4.603927 3.842274 4.549629 6.150378 43 H 10.667370 5.145493 2.773853 4.544788 7.263985 36 37 38 39 40 36 H 0.000000 37 H 5.549154 0.000000 38 H 6.625895 2.215060 0.000000 39 H 8.347246 4.664364 2.451780 0.000000 40 H 6.566737 6.342563 4.965594 4.311543 0.000000 41 H 4.134391 4.814719 4.308497 4.964204 2.477367 42 H 2.688822 7.067200 8.477331 10.388401 8.887294 43 H 3.309970 6.006329 7.640359 9.749192 9.011777 41 42 43 41 H 0.000000 42 H 6.525549 0.000000 43 H 6.646669 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): 0.3099568 0.0578106 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 2787.7291560319 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-59935.chk" B after Tr= 0.000483 -0.000252 0.000133 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 3.77D-15 for 187. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1933 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 187. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 1720 222. Error on total polarization charges = 0.01041 SCF Done: E(RB3LYP) = -1754.75209945 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 -0.000002625 -0.000001614 0.000000295 2 9 0.000000241 0.000003439 0.000000944 3 9 0.000002078 -0.000000341 0.000001396 4 8 0.000002596 -0.000004124 -0.000001623 5 1 -0.000005293 0.000000497 0.000000292 6 7 0.000001130 -0.000001791 -0.000002374 7 7 0.000001367 0.000000089 -0.000000906 8 7 0.000000614 -0.000002554 -0.000001475 9 7 0.000000297 -0.000001362 -0.000001207 10 7 0.000002163 -0.000001561 -0.000001923 11 6 -0.000002445 0.000001185 0.000002417 12 6 -0.000003860 0.000000173 -0.000001281 13 6 -0.000002143 -0.000000422 0.000003056 14 6 -0.000005415 0.000007620 -0.000001574 15 6 0.000006268 -0.000005519 0.000004790 16 6 -0.000000276 0.000001687 -0.000000637 17 6 -0.000001600 0.000005421 -0.000000788 18 6 0.000000455 -0.000003557 -0.000000402 19 6 0.000000513 0.000002752 0.000000803 20 6 0.000000061 0.000002111 -0.000000961 21 6 0.000001950 -0.000003263 -0.000001510 22 6 0.000001745 0.000003413 0.000002013 23 6 0.000001544 -0.000002162 -0.000003948 24 6 -0.000002367 0.000002341 0.000004701 25 6 0.000001024 0.000000586 -0.000001664 26 6 -0.000000096 0.000000255 -0.000000750 27 6 0.000000229 0.000002223 -0.000000825 28 6 0.000001415 -0.000002356 -0.000001814 29 6 0.000001370 -0.000001637 0.000001152 30 6 0.000001365 -0.000001242 -0.000000189 31 6 0.000000609 0.000001374 0.000004965 32 1 -0.000000237 -0.000001053 -0.000000965 33 1 -0.000002401 -0.000001152 -0.000000372 34 1 -0.000001858 0.000000486 -0.000000943 35 1 -0.000000216 0.000002895 0.000000135 36 1 -0.000000473 0.000000784 0.000000622 37 1 -0.000001434 -0.000001113 0.000000141 38 1 -0.000000610 -0.000001739 -0.000000690 39 1 -0.000000079 -0.000001214 0.000000596 40 1 0.000001782 0.000000262 0.000001047 41 1 0.000001332 0.000000124 0.000000124 42 1 -0.000000209 0.000000918 -0.000001203 43 1 0.000001487 -0.000000858 0.000000535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007620 RMS 0.000002160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004885 RMS 0.000001034 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= -3.24D-09 DEPred=-2.29D-09 R= 1.41D+00 Trust test= 1.41D+00 RLast= 1.21D-03 DXMaxT set to 1.35D-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 0.00290 0.00444 0.00880 0.01098 Eigenvalues --- 0.01186 0.01483 0.01493 0.01619 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 0.02161 0.02165 0.02232 Eigenvalues --- 0.02246 0.02330 0.02356 0.02414 0.02447 Eigenvalues --- 0.02491 0.03702 0.03908 0.04746 0.04971 Eigenvalues --- 0.05501 0.06478 0.06823 0.07071 0.07656 Eigenvalues --- 0.08017 0.08264 0.09443 0.12069 0.12914 Eigenvalues --- 0.15655 0.15776 0.15974 0.15989 0.16001 Eigenvalues --- 0.16005 0.16008 0.16015 0.16112 0.16197 Eigenvalues --- 0.16558 0.18187 0.20518 0.21008 0.22046 Eigenvalues --- 0.22506 0.23021 0.23335 0.23690 0.23872 Eigenvalues --- 0.23924 0.24090 0.24246 0.24843 0.24961 Eigenvalues --- 0.25037 0.25212 0.25338 0.25781 0.26128 Eigenvalues --- 0.26554 0.28071 0.31335 0.33013 0.33684 Eigenvalues --- 0.34418 0.34682 0.35019 0.35159 0.35295 Eigenvalues --- 0.35384 0.35401 0.35524 0.35583 0.35766 Eigenvalues --- 0.35921 0.35992 0.36317 0.37393 0.38726 Eigenvalues --- 0.39024 0.39673 0.40848 0.41344 0.41918 Eigenvalues --- 0.42440 0.43826 0.44737 0.44822 0.45449 Eigenvalues --- 0.45976 0.46055 0.46150 0.46714 0.48038 Eigenvalues --- 0.48642 0.50032 0.50537 0.50824 0.51788 Eigenvalues --- 0.52536 0.53327 0.54374 0.54821 0.58746 Eigenvalues --- 0.59545 0.64643 1.26631 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-8.08419395D-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: 1.66399 -0.66399 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017899 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 3.38080 0.00000 0.00001 0.00000 0.00002 3.38082 R2 3.20007 -0.00000 -0.00000 -0.00000 -0.00001 3.20006 R3 2.56551 -0.00000 -0.00000 -0.00000 -0.00001 2.56550 R4 2.61887 0.00000 0.00002 0.00000 0.00003 2.61890 R5 1.83168 0.00000 -0.00000 0.00000 0.00000 1.83168 R6 2.68133 0.00000 0.00001 0.00001 0.00001 2.68134 R7 2.57927 0.00000 0.00000 0.00000 0.00000 2.57927 R8 2.50311 0.00000 -0.00000 0.00000 -0.00000 2.50310 R9 2.57742 0.00000 0.00000 0.00000 0.00000 2.57742 R10 2.50225 -0.00000 -0.00000 -0.00000 -0.00000 2.50224 R11 2.55463 0.00000 0.00000 -0.00000 0.00000 2.55463 R12 2.73976 0.00000 0.00000 0.00001 0.00001 2.73977 R13 2.54527 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2.61181 R32 2.04862 0.00000 -0.00000 0.00000 0.00000 2.04862 R33 2.66258 0.00000 -0.00000 0.00001 0.00000 2.66258 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 2.04835 0.00000 -0.00000 0.00000 0.00000 2.04835 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 2.04870 0.00000 -0.00000 0.00000 -0.00000 2.04870 R46 2.04695 0.00000 -0.00000 0.00000 0.00000 2.04695 A1 1.55060 -0.00000 -0.00000 0.00000 -0.00000 1.55060 A2 1.90968 -0.00000 0.00000 -0.00001 -0.00001 1.90968 A3 1.78925 -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 2.11336 -0.00000 -0.00001 -0.00000 -0.00001 2.11335 A7 2.25800 0.00000 0.00001 0.00001 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 2.01090 A10 2.15052 -0.00000 0.00000 -0.00000 -0.00000 2.15052 A11 2.12173 0.00000 -0.00000 0.00001 0.00001 2.12174 A12 1.92759 0.00000 0.00000 0.00000 0.00000 1.92759 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 1.96609 -0.00000 -0.00000 0.00000 0.00000 1.96609 A16 1.87677 -0.00000 -0.00001 -0.00001 -0.00002 1.87675 A17 1.90428 0.00000 0.00001 0.00001 0.00002 1.90430 A18 1.91817 0.00000 0.00000 -0.00000 -0.00000 1.91817 A19 1.88412 0.00000 0.00000 0.00001 0.00001 1.88413 A20 1.91423 -0.00000 -0.00000 -0.00000 -0.00000 1.91423 A21 1.83067 0.00000 -0.00000 -0.00000 -0.00000 1.83067 A22 1.95405 -0.00000 -0.00000 0.00000 -0.00000 1.95405 A23 1.95492 -0.00000 0.00001 -0.00001 0.00000 1.95492 A24 1.93601 -0.00000 0.00000 -0.00000 -0.00000 1.93600 A25 1.92362 -0.00000 0.00002 -0.00002 0.00000 1.92362 A26 1.86587 0.00000 -0.00001 0.00002 0.00001 1.86588 A27 2.09739 0.00000 0.00000 0.00001 0.00001 2.09740 A28 2.12913 -0.00000 0.00000 0.00000 0.00000 2.12913 A29 2.05560 -0.00000 -0.00000 -0.00001 -0.00001 2.05559 A30 2.07347 0.00000 0.00000 0.00000 0.00001 2.07348 A31 2.13548 0.00000 -0.00002 0.00000 -0.00002 2.13546 A32 2.07311 -0.00000 0.00002 -0.00001 0.00001 2.07312 A33 2.06216 -0.00000 0.00000 -0.00000 0.00000 2.06216 A34 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08779 A35 2.13230 0.00000 -0.00001 0.00000 -0.00000 2.13230 A36 2.07516 0.00000 0.00000 0.00000 0.00000 2.07516 A37 2.06371 -0.00000 -0.00001 -0.00000 -0.00001 2.06370 A38 2.14330 -0.00000 0.00001 -0.00000 0.00001 2.14330 A39 2.07164 -0.00000 -0.00000 -0.00000 -0.00001 2.07163 A40 2.04378 -0.00000 -0.00001 -0.00001 -0.00001 2.04377 A41 2.08339 0.00000 0.00000 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2.06845 0.00000 -0.00001 0.00000 -0.00000 2.06844 A61 2.09064 0.00000 0.00000 0.00000 0.00000 2.09064 A62 2.09812 -0.00000 -0.00000 -0.00000 -0.00000 2.09812 A63 2.09442 -0.00000 0.00000 -0.00000 0.00000 2.09442 A64 2.09430 -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 2.09497 A67 2.09014 0.00000 -0.00000 0.00000 -0.00000 2.09014 A68 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A69 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A70 2.10705 -0.00000 0.00000 -0.00000 0.00000 2.10705 A71 2.08039 0.00000 -0.00000 0.00000 -0.00000 2.08039 A72 2.09575 0.00000 -0.00000 0.00000 -0.00000 2.09575 A73 3.14195 -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 -0.00681 D2 3.08622 -0.00000 -0.00000 -0.00000 -0.00000 3.08621 D3 0.00167 0.00000 0.00001 0.00001 0.00002 0.00169 D4 3.13764 0.00000 0.00003 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2.00111 0.00000 0.00001 -0.00003 -0.00002 2.00109 D42 -1.08999 0.00000 0.00002 -0.00003 -0.00001 -1.09000 D43 -2.18436 -0.00000 0.00002 -0.00004 -0.00002 -2.18438 D44 1.00773 -0.00000 0.00003 -0.00004 -0.00001 1.00772 D45 0.12724 0.00000 0.00004 0.00005 0.00010 0.12734 D46 -3.01593 0.00000 0.00005 0.00003 0.00008 -3.01585 D47 -1.90383 0.00000 0.00003 0.00007 0.00010 -1.90372 D48 1.23618 -0.00000 0.00004 0.00004 0.00008 1.23627 D49 2.27373 0.00000 0.00003 0.00007 0.00010 2.27382 D50 -0.86945 0.00000 0.00004 0.00004 0.00008 -0.86937 D51 -3.11223 -0.00000 0.00001 -0.00000 0.00001 -3.11221 D52 -0.02216 -0.00000 0.00003 0.00001 0.00004 -0.02212 D53 -0.01904 -0.00000 0.00001 -0.00000 0.00000 -0.01903 D54 3.07103 -0.00000 0.00003 0.00001 0.00003 3.07107 D55 0.04800 0.00000 -0.00003 0.00002 -0.00001 0.04799 D56 -3.13256 0.00000 -0.00001 -0.00001 -0.00002 -3.13258 D57 -3.04426 -0.00000 -0.00002 0.00002 0.00000 -3.04426 D58 0.05837 0.00000 -0.00000 -0.00001 -0.00001 0.05836 D59 -3.14070 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 -0.00188 0.00000 0.00001 -0.00000 0.00001 -0.00187 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 0.00039 -0.00000 -0.00000 0.00000 -0.00000 0.00038 D104 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.14071 -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 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000856 0.000006 NO RMS Displacement 0.000179 0.000004 NO Predicted change in Energy=-1.491366D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176649 5.334111 7.729637 2 9 0 -0.350431 7.449103 1.367417 3 9 0 2.902401 10.173447 4.808747 4 8 0 2.670665 5.922654 5.014198 5 1 0 1.722442 5.726715 4.969581 6 7 0 5.256643 6.049938 1.667641 7 7 0 4.960073 8.130256 2.528181 8 7 0 4.756818 7.180403 3.485639 9 7 0 1.853495 7.720876 8.754234 10 7 0 -0.051096 9.151652 15.999405 11 6 0 5.255799 7.399589 1.464230 12 6 0 4.935409 5.952550 2.948989 13 6 0 4.377036 7.547709 4.835765 14 6 0 2.858240 7.325557 5.114044 15 6 0 1.977294 8.111141 4.077766 16 6 0 1.169357 7.414491 3.168791 17 6 0 0.428477 8.137136 2.240920 18 6 0 0.421784 9.535299 2.219805 19 6 0 1.247814 10.223686 3.098548 20 6 0 2.010578 9.506361 3.983972 21 6 0 2.502437 7.840471 6.461922 22 6 0 2.169767 7.117858 7.592138 23 6 0 1.760378 5.492736 9.363393 24 6 0 1.630326 6.842894 9.744677 25 6 0 1.271607 7.317448 11.095005 26 6 0 1.089502 6.424459 12.164692 27 6 0 0.749446 6.891395 13.427745 28 6 0 0.585924 8.270405 13.641374 29 6 0 0.767543 9.172670 12.578595 30 6 0 1.107085 8.695555 11.320411 31 6 0 0.234530 8.756457 14.942597 32 1 0 5.485060 7.855124 0.510514 33 1 0 4.822203 5.043988 3.521236 34 1 0 1.137404 6.332975 3.132820 35 1 0 -0.267774 10.037403 1.541848 36 1 0 2.501856 8.917409 6.586184 37 1 0 1.622017 4.614133 9.977481 38 1 0 1.214818 5.357099 12.024096 39 1 0 0.611472 6.195821 14.247545 40 1 0 0.641700 10.236661 12.744187 41 1 0 1.247576 9.386021 10.497706 42 1 0 4.628897 8.596238 4.972952 43 1 0 4.941776 6.938106 5.544368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164997 0.000000 3 F 5.698902 5.463124 0.000000 4 O 2.822064 4.975549 4.262060 0.000000 5 H 2.824598 4.498779 4.603433 0.969284 0.000000 6 N 6.837146 5.786802 5.693183 4.231185 4.847459 7 N 6.528478 5.478394 3.689123 4.036728 4.713778 8 N 5.298829 5.535618 3.761355 2.875841 3.677327 9 N 2.617418 7.713380 4.762580 4.229567 4.279889 10 N 9.376861 14.733749 11.618865 11.768992 11.684719 11 C 7.280294 5.607285 4.941515 4.633198 5.250772 12 C 5.554082 5.716743 5.040614 3.065134 3.802230 13 C 4.256314 5.864138 3.011608 2.363122 3.221925 14 C 3.357343 4.934375 2.864548 1.418905 1.966521 15 C 4.592145 3.633538 2.375555 2.479343 2.558470 16 C 5.113114 2.357097 3.647566 2.808030 2.529295 17 C 6.406175 1.357606 4.106166 4.197906 3.863945 18 C 7.147572 2.382246 3.641884 5.090904 4.874248 19 C 6.798357 3.639988 2.380118 4.918648 4.893750 20 C 5.609390 4.080813 1.385860 3.786824 3.916653 21 C 2.827557 5.852010 2.887168 2.408781 2.702487 22 C 1.789052 6.723711 4.197695 2.885340 3.002197 23 C 1.693399 8.498148 6.630088 4.464185 4.400201 24 C 2.575904 8.629564 6.088855 4.930170 4.904680 25 C 4.009791 9.862775 7.094594 6.393671 6.344644 26 C 4.694727 10.940954 8.452895 7.340398 7.256520 27 C 6.077045 12.123213 9.470702 8.684314 8.593238 28 C 6.789762 12.336991 9.327536 9.180754 9.108349 29 C 6.342910 11.397854 8.119711 8.450123 8.407350 30 C 5.033580 10.136079 6.914412 7.064141 7.037451 31 C 8.216512 13.650527 10.574512 10.608407 10.528735 32 H 8.331677 5.912030 5.524451 5.651410 6.210532 33 H 4.979334 6.097513 5.626249 2.762265 3.488888 34 H 4.817519 2.564380 4.546776 2.461471 2.020770 35 H 8.147693 2.595488 4.554245 6.133743 5.855967 36 H 3.775351 6.125928 2.212995 3.386472 3.660795 37 H 2.424621 9.276897 7.698127 5.238900 5.130983 38 H 4.400912 10.972297 8.837783 7.181783 7.082406 39 H 6.758361 12.976659 10.495750 9.464121 9.356010 40 H 7.178911 11.755241 8.251422 9.081854 9.052740 41 H 4.994332 9.469290 5.976850 6.639951 6.646516 42 H 4.924866 6.253760 2.344215 3.314276 4.084318 43 H 3.872225 6.761324 3.894563 2.543653 3.487401 6 7 8 9 10 6 N 0.000000 7 N 2.270728 0.000000 8 N 2.198384 1.363913 0.000000 9 N 8.036993 6.970090 6.039825 0.000000 10 N 15.594620 14.409335 13.549768 7.626735 0.000000 11 C 1.364893 1.324130 2.093590 8.051277 15.572546 12 C 1.324586 2.218127 1.351854 6.806324 14.332231 13 C 3.613037 2.450355 1.449824 4.663973 12.116429 14 C 4.388307 3.428109 2.505468 3.796942 11.414462 15 C 4.561950 3.361331 2.990425 4.694357 12.137648 16 C 4.563043 3.910528 3.609026 5.635520 13.005072 17 C 5.291147 4.540697 4.604259 6.680360 13.804172 18 C 5.985690 4.760809 5.093171 6.931139 13.793049 19 C 5.961407 4.299840 4.660957 6.214313 13.010325 20 C 5.277233 3.565461 3.633215 5.095884 12.196186 21 C 5.811780 4.647394 3.791594 2.385398 9.960086 22 C 6.765273 5.869789 4.853873 1.346895 8.930324 23 C 8.471065 7.994665 6.809909 2.311786 7.791390 24 C 8.889176 8.051231 7.004600 1.342249 6.875985 25 C 10.313209 9.362474 8.370659 2.445518 5.400647 26 C 11.300151 10.523944 9.452334 3.727681 4.841856 27 C 12.622318 11.750091 10.723247 4.873260 3.516115 28 C 13.042867 11.943864 11.032834 5.078667 2.596671 29 C 12.204605 10.939596 10.127453 4.232344 3.517464 30 C 10.834855 9.616049 8.774958 2.844713 4.841734 31 C 14.448921 13.298143 12.417605 6.479916 1.163875 32 H 2.156343 2.102924 3.136392 9.009174 16.499569 33 H 2.153250 3.245029 2.137711 6.585076 14.011661 34 H 4.381208 4.267154 3.734002 5.834326 13.225222 35 H 6.814315 5.651588 6.098139 7.866676 14.486286 36 H 6.324817 4.809348 4.208970 2.559786 9.756084 37 H 9.182891 8.888071 7.652237 3.346905 7.723468 38 H 11.138785 10.577795 9.422073 4.085015 5.639525 39 H 13.410924 12.648947 11.574624 5.834799 3.499278 40 H 12.708903 11.289467 10.582798 4.870045 3.500523 41 H 10.255345 8.881042 8.145466 2.485868 5.657754 42 H 4.219335 2.510721 2.057438 4.771500 11.991392 43 H 3.989611 3.243292 2.081173 4.522549 11.795608 11 12 13 14 15 11 C 0.000000 12 C 2.097875 0.000000 13 C 3.487322 2.533029 0.000000 14 C 4.367483 3.299582 1.559979 0.000000 15 C 4.252701 3.831983 2.578911 1.570694 0.000000 16 C 4.427726 4.045829 3.617425 2.577643 1.401542 17 C 4.944721 5.058282 4.761489 3.849319 2.402814 18 C 5.338525 5.808666 5.141769 4.381313 2.810669 19 C 5.168216 5.644760 4.468871 3.880058 2.440053 20 C 4.617255 4.717562 3.187789 2.598365 1.398765 21 C 5.722963 4.671648 2.498843 1.486105 2.456265 22 C 6.866893 5.528612 3.557302 2.580326 3.657112 23 C 8.845950 7.171947 5.618649 4.756206 5.902622 24 C 9.056476 7.609051 5.669091 4.814924 5.817449 25 C 10.422685 9.035705 6.991051 6.187840 7.097153 26 C 11.524270 9.997144 8.110656 7.324756 8.308516 27 C 12.794185 11.322899 9.349453 8.587964 9.508811 28 C 13.070918 11.773597 9.614238 8.875332 9.665603 29 C 12.116822 10.975864 8.695996 7.968837 8.651846 30 C 10.771985 9.605251 7.352603 6.592604 7.318108 31 C 14.447166 13.183581 10.989517 10.272866 11.022623 32 H 1.081503 3.141347 4.475491 5.326642 5.009516 33 H 3.157235 1.079707 2.862652 3.405840 4.220267 34 H 4.569796 3.821434 3.856270 2.805663 2.181791 35 H 6.121597 6.763075 6.214719 5.466869 3.896370 36 H 6.010191 5.285996 2.907980 2.197316 2.686521 37 H 9.666363 7.884772 6.529414 5.703778 6.867454 38 H 11.489650 9.826237 8.152944 7.370514 8.444541 39 H 13.654009 12.100123 10.226860 9.473389 10.438310 40 H 12.513045 11.521087 9.150209 8.462071 9.022665 41 H 10.080449 9.075900 6.725361 5.985279 6.585851 42 H 3.759801 3.343570 1.087045 2.183979 2.840365 43 H 4.118143 2.776213 1.092092 2.162503 3.509285 16 17 18 19 20 16 C 0.000000 17 C 1.389987 0.000000 18 C 2.440752 1.398338 0.000000 19 C 2.811168 2.400111 1.388666 0.000000 20 C 2.397518 2.723243 2.374318 1.371254 0.000000 21 C 3.578166 4.712344 5.019674 4.308837 3.026112 22 C 4.544757 5.718965 6.145033 5.539722 4.330029 23 C 6.512721 7.713393 8.316550 7.867203 6.716394 24 C 6.616758 7.708818 8.082903 7.466398 6.358016 25 C 7.927468 8.931830 9.187505 8.508238 7.476912 26 C 9.050568 10.092149 10.441454 9.831285 8.790375 27 C 10.280860 11.260548 11.520222 10.864844 9.879947 28 C 10.523687 11.402321 11.492570 10.742653 9.839850 29 C 9.581078 10.394943 10.370901 9.550214 8.690457 30 C 8.251904 9.121925 9.164925 8.363852 7.436199 31 C 11.886853 12.718246 12.747984 11.977521 11.126912 32 H 5.087818 5.351903 5.601913 5.501114 5.183003 33 H 4.368843 5.523731 6.421003 6.307471 5.294538 34 H 1.082586 2.133791 3.405964 3.892428 3.399598 35 H 3.404697 2.141141 1.089598 2.180602 3.381843 36 H 3.963949 4.877402 4.875834 3.929705 2.712881 37 H 7.375986 8.584316 9.264987 8.884078 7.746420 38 H 9.091279 10.200857 10.686926 10.166128 9.082577 39 H 11.159533 12.163932 12.484175 11.871342 10.874654 40 H 9.996563 10.713174 10.550018 9.664672 8.896546 41 H 7.589864 8.390778 8.320328 7.446423 6.559374 42 H 4.076757 5.031730 5.114827 4.194484 2.943128 43 H 4.483465 5.720168 6.182917 5.515653 4.197939 21 22 23 24 25 21 C 0.000000 22 C 1.382110 0.000000 23 C 3.805396 2.438434 0.000000 24 C 3.540087 2.236073 1.408978 0.000000 25 C 4.822235 3.621685 2.562606 1.475556 0.000000 26 C 6.043431 4.749318 3.027451 2.514767 1.405283 27 C 7.245440 6.010233 4.415562 3.787254 2.428137 28 C 7.443279 6.358473 5.234110 4.279347 2.803977 29 C 6.496022 5.572543 4.986498 3.768732 2.428368 30 C 5.126704 4.185504 3.809824 2.487785 1.406078 31 C 8.826340 7.775564 6.641356 5.712123 4.236772 32 H 6.656990 7.853925 9.890784 10.057502 11.404987 33 H 4.674320 5.282859 6.611123 7.221867 8.668179 34 H 3.901126 4.644065 6.317764 6.649785 8.023939 35 H 6.058689 7.146423 9.270597 9.005225 10.051401 36 H 1.084084 2.088208 4.471137 3.878048 4.939925 37 H 4.852170 3.501218 1.080830 2.240903 2.946109 38 H 6.225984 4.863584 2.719444 2.752451 2.170115 39 H 8.179031 6.897309 5.066483 4.661822 3.410620 40 H 6.976455 6.213335 5.931781 4.635957 3.411508 41 H 4.500106 3.799648 4.087456 2.679747 2.153216 42 H 2.703710 3.884979 6.093939 5.902118 7.098326 43 H 2.757996 3.451044 5.176421 5.349520 6.665104 26 27 28 29 30 26 C 0.000000 27 C 1.388873 0.000000 28 C 2.416961 1.405008 0.000000 29 C 2.797792 2.434256 1.405905 0.000000 30 C 2.423014 2.797098 2.416450 1.387787 0.000000 31 C 3.726386 2.457311 1.432796 2.458829 3.726297 32 H 12.537448 13.791652 14.021180 13.024188 11.693027 33 H 9.515676 10.869185 11.435603 10.748118 9.378869 34 H 9.032463 10.317355 10.699883 9.870326 8.521699 35 H 11.302229 12.337206 12.257635 11.118877 9.965495 36 H 6.271308 7.347287 7.339286 6.243556 4.940396 37 H 2.888727 4.225118 5.278818 5.317535 4.327427 38 H 1.083848 2.130930 3.390936 3.881508 3.413512 39 H 2.149201 1.083943 2.161480 3.416341 3.881033 40 H 3.881910 3.416090 2.161994 1.084128 2.149122 41 H 3.402159 3.880261 3.400741 2.146171 1.083202 42 H 8.304521 9.457280 9.570441 8.549160 7.259701 43 H 7.676753 8.928910 9.290316 8.479260 7.152353 31 32 33 34 35 31 C 0.000000 32 H 15.383936 0.000000 33 H 12.855997 4.172087 0.000000 34 H 12.089636 5.300522 3.923021 0.000000 35 H 13.471199 6.238677 7.400003 4.269486 0.000000 36 H 8.660041 6.851403 5.457225 4.524020 5.862641 37 H 6.613346 10.726164 7.218662 7.073801 10.205052 38 H 4.586311 12.531468 9.241748 8.945005 11.575010 39 H 2.679933 14.670077 11.580617 11.128007 13.302840 40 H 2.681380 13.371335 11.379951 10.385705 11.240962 41 H 4.602138 10.956455 8.961157 7.973379 9.106479 42 H 10.896328 4.603870 3.842307 4.549612 6.150352 43 H 10.667299 5.145461 2.773994 4.544777 7.263968 36 37 38 39 40 36 H 0.000000 37 H 5.549163 0.000000 38 H 6.625947 2.215049 0.000000 39 H 8.347278 4.664374 2.451776 0.000000 40 H 6.566704 6.342594 4.965593 4.311541 0.000000 41 H 4.134346 4.814744 4.308498 4.964202 2.477368 42 H 2.688861 7.067093 8.477417 10.388444 8.887115 43 H 3.310020 6.006176 7.640463 9.749246 9.011576 41 42 43 41 H 0.000000 42 H 6.525335 0.000000 43 H 6.646424 1.781519 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): 0.3099582 0.0578101 0.0546212 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 2787.7258973111 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-59935.chk" B after Tr= 0.000271 -0.000140 0.000069 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 3404. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3020 857. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3404. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 3020 857. Error on total polarization charges = 0.01041 SCF Done: E(RB3LYP) = -1754.75209946 A.U. after 6 cycles NFock= 6 Conv=0.71D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001534 0.000000747 -0.000001140 2 9 -0.000000738 0.000002289 -0.000000112 3 9 -0.000002290 -0.000002118 -0.000002296 4 8 0.000002371 -0.000001432 0.000000143 5 1 -0.000004853 0.000000510 -0.000000704 6 7 0.000000151 -0.000001082 -0.000003350 7 7 0.000000086 0.000001493 0.000000348 8 7 0.000001830 -0.000001486 -0.000003577 9 7 -0.000000149 0.000000670 0.000001202 10 7 0.000002186 -0.000001473 -0.000001774 11 6 -0.000001872 -0.000001681 0.000003244 12 6 -0.000003759 0.000000328 0.000001251 13 6 -0.000000446 0.000000662 0.000002192 14 6 -0.000006466 0.000002683 -0.000000766 15 6 0.000002960 -0.000001284 0.000001043 16 6 0.000000216 -0.000000628 0.000001541 17 6 0.000000229 0.000006525 0.000001589 18 6 -0.000000845 -0.000003174 -0.000001037 19 6 -0.000001187 0.000002853 -0.000000747 20 6 0.000007389 0.000002456 0.000004582 21 6 0.000002823 -0.000001469 -0.000001672 22 6 0.000001039 -0.000001972 0.000000648 23 6 -0.000000032 -0.000002723 -0.000002097 24 6 -0.000000998 0.000002384 0.000002437 25 6 0.000001075 0.000000727 -0.000002345 26 6 -0.000000473 0.000000205 0.000001030 27 6 0.000000534 0.000000717 -0.000001690 28 6 0.000001473 -0.000001604 -0.000001754 29 6 0.000001345 -0.000001797 0.000001177 30 6 0.000001137 -0.000000686 -0.000000020 31 6 0.000000503 0.000001354 0.000004539 32 1 -0.000000332 -0.000000859 -0.000000576 33 1 -0.000001671 -0.000001576 -0.000001194 34 1 -0.000001783 0.000000638 -0.000001990 35 1 0.000000766 0.000003446 0.000000481 36 1 -0.000000209 0.000000357 0.000001461 37 1 -0.000001343 -0.000000661 -0.000000116 38 1 -0.000000583 -0.000001426 -0.000000768 39 1 -0.000000053 -0.000001127 0.000000528 40 1 0.000001788 0.000000306 0.000000916 41 1 0.000001285 0.000000006 0.000000347 42 1 -0.000000415 0.000000334 -0.000000845 43 1 0.000000845 -0.000001433 -0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007389 RMS 0.000001956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004841 RMS 0.000000945 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= -1.89D-09 DEPred=-1.49D-09 R= 1.27D+00 Trust test= 1.27D+00 RLast= 8.72D-04 DXMaxT set to 1.35D-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 0.00290 0.00353 0.00845 0.01053 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 0.02121 0.02127 Eigenvalues --- 0.02129 0.02159 0.02165 0.02169 0.02235 Eigenvalues --- 0.02249 0.02317 0.02358 0.02416 0.02445 Eigenvalues --- 0.02492 0.03675 0.03961 0.04729 0.04984 Eigenvalues --- 0.05510 0.06484 0.06785 0.07052 0.07622 Eigenvalues --- 0.08013 0.08264 0.09441 0.12124 0.12976 Eigenvalues --- 0.15720 0.15780 0.15975 0.15997 0.16000 Eigenvalues --- 0.16006 0.16008 0.16024 0.16112 0.16230 Eigenvalues --- 0.16691 0.18256 0.19858 0.21595 0.22068 Eigenvalues --- 0.22502 0.23008 0.23453 0.23675 0.23882 Eigenvalues --- 0.23985 0.24152 0.24342 0.24906 0.24955 Eigenvalues --- 0.25048 0.25220 0.25301 0.25780 0.26357 Eigenvalues --- 0.26881 0.28076 0.31298 0.33043 0.34250 Eigenvalues --- 0.34420 0.34748 0.35019 0.35168 0.35299 Eigenvalues --- 0.35387 0.35402 0.35532 0.35580 0.35783 Eigenvalues --- 0.35916 0.36119 0.36310 0.37246 0.38755 Eigenvalues --- 0.38979 0.39747 0.40785 0.41348 0.41925 Eigenvalues --- 0.42408 0.43969 0.44725 0.44833 0.45541 Eigenvalues --- 0.45939 0.46102 0.46192 0.46566 0.47949 Eigenvalues --- 0.48695 0.50242 0.50525 0.51010 0.52221 Eigenvalues --- 0.52532 0.53647 0.54704 0.55087 0.58485 Eigenvalues --- 0.60378 0.65187 1.26562 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-4.96784708D-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: 1.29521 -0.29521 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010456 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 3.38082 -0.00000 0.00001 0.00000 0.00001 3.38082 R2 3.20006 -0.00000 -0.00000 -0.00000 -0.00001 3.20006 R3 2.56550 0.00000 -0.00000 0.00000 -0.00000 2.56550 R4 2.61890 -0.00000 0.00001 -0.00000 0.00000 2.61890 R5 1.83168 0.00000 0.00000 0.00000 0.00000 1.83168 R6 2.68134 0.00000 0.00000 0.00001 0.00001 2.68135 R7 2.57927 -0.00000 0.00000 0.00000 0.00000 2.57928 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 2.55463 -0.00000 0.00000 0.00000 0.00000 2.55464 R12 2.73977 0.00000 0.00000 0.00000 0.00000 2.73977 R13 2.54526 0.00000 -0.00000 0.00000 -0.00000 2.54526 R14 2.53648 -0.00000 0.00000 -0.00000 -0.00000 2.53648 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 2.94793 0.00000 -0.00000 0.00000 0.00000 2.94793 R19 2.05422 0.00000 0.00000 0.00000 0.00000 2.05422 R20 2.06375 0.00000 0.00000 0.00000 0.00000 2.06376 R21 2.96818 -0.00000 -0.00001 -0.00002 -0.00002 2.96816 R22 2.80833 -0.00000 0.00000 0.00000 0.00000 2.80833 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 2.64248 -0.00000 -0.00000 -0.00001 -0.00001 2.64247 R28 2.62420 0.00000 0.00000 0.00000 0.00000 2.62420 R29 2.05904 0.00000 0.00000 0.00000 0.00000 2.05904 R30 2.59130 0.00000 -0.00000 0.00000 -0.00000 2.59129 R31 2.61181 -0.00000 -0.00000 -0.00000 -0.00000 2.61181 R32 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R33 2.66258 0.00000 0.00000 0.00000 0.00001 2.66259 R34 2.04247 0.00000 0.00000 0.00000 0.00000 2.04247 R35 2.78840 -0.00000 -0.00000 -0.00000 -0.00000 2.78839 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 2.04835 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 2.04870 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 1.90968 -0.00000 -0.00000 -0.00001 -0.00001 1.90967 A3 1.78925 -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 -0.00000 -0.00001 -0.00001 2.11334 A7 2.25801 -0.00000 0.00001 0.00000 0.00001 2.25802 A8 1.96367 -0.00000 0.00000 -0.00000 0.00000 1.96367 A9 2.01090 0.00000 -0.00000 0.00000 0.00000 2.01091 A10 2.15052 -0.00000 -0.00000 -0.00000 -0.00001 2.15052 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 2.21430 A14 2.14130 0.00000 -0.00000 0.00000 -0.00000 2.14130 A15 1.96609 -0.00000 0.00000 -0.00000 -0.00000 1.96609 A16 1.87675 -0.00000 -0.00001 -0.00001 -0.00001 1.87673 A17 1.90430 -0.00000 0.00001 0.00000 0.00001 1.90431 A18 1.91817 0.00000 -0.00000 -0.00000 -0.00000 1.91816 A19 1.88413 0.00000 0.00000 0.00001 0.00001 1.88414 A20 1.91423 0.00000 -0.00000 0.00000 0.00000 1.91423 A21 1.83067 0.00000 -0.00000 0.00000 -0.00000 1.83067 A22 1.95405 -0.00000 -0.00000 -0.00000 -0.00000 1.95405 A23 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0.00016 -2.40247 D23 -1.32412 0.00000 0.00005 0.00008 0.00013 -1.32400 D24 2.84301 0.00000 0.00005 0.00009 0.00014 2.84316 D25 0.76798 0.00000 0.00005 0.00009 0.00014 0.76812 D26 0.01026 0.00000 0.00000 0.00001 0.00001 0.01027 D27 -3.08487 -0.00000 -0.00000 -0.00000 -0.00000 -3.08488 D28 -0.00914 -0.00000 0.00000 -0.00001 -0.00001 -0.00915 D29 3.14065 -0.00000 -0.00000 -0.00001 -0.00001 3.14064 D30 1.13025 0.00000 0.00001 0.00001 0.00002 1.13027 D31 -0.98262 0.00000 0.00001 0.00001 0.00002 -0.98260 D32 -3.04564 -0.00000 0.00001 -0.00000 0.00000 -3.04563 D33 -3.06066 -0.00000 -0.00000 -0.00001 -0.00001 -3.06066 D34 1.10966 0.00000 0.00000 0.00000 0.00000 1.10966 D35 -0.95336 -0.00000 -0.00000 -0.00002 -0.00002 -0.95338 D36 -0.97347 0.00000 -0.00000 -0.00000 -0.00000 -0.97347 D37 -3.08634 0.00000 0.00000 0.00001 0.00001 -3.08633 D38 1.13383 -0.00000 -0.00000 -0.00001 -0.00001 1.13381 D39 -0.03735 -0.00000 -0.00000 -0.00000 -0.00001 -0.03735 D40 -3.12844 -0.00000 -0.00000 -0.00000 -0.00000 -3.12844 D41 2.00109 0.00000 -0.00001 -0.00001 -0.00001 2.00107 D42 -1.09000 0.00000 -0.00000 -0.00001 -0.00001 -1.09001 D43 -2.18438 -0.00000 -0.00001 -0.00001 -0.00002 -2.18439 D44 1.00772 -0.00000 -0.00000 -0.00001 -0.00002 1.00770 D45 0.12734 0.00000 0.00003 0.00003 0.00006 0.12740 D46 -3.01585 -0.00000 0.00002 0.00002 0.00004 -3.01581 D47 -1.90372 -0.00000 0.00003 0.00004 0.00007 -1.90365 D48 1.23627 -0.00000 0.00002 0.00003 0.00005 1.23632 D49 2.27382 0.00000 0.00003 0.00005 0.00008 2.27390 D50 -0.86937 0.00000 0.00002 0.00003 0.00005 -0.86932 D51 -3.11221 -0.00000 0.00000 -0.00001 -0.00001 -3.11222 D52 -0.02212 -0.00000 0.00001 -0.00001 0.00000 -0.02211 D53 -0.01903 -0.00000 0.00000 -0.00001 -0.00001 -0.01904 D54 3.07107 -0.00000 0.00001 -0.00001 0.00000 3.07107 D55 0.04799 -0.00000 -0.00000 -0.00002 -0.00002 0.04797 D56 -3.13258 0.00000 -0.00001 0.00001 0.00001 -3.13257 D57 -3.04426 -0.00000 0.00000 -0.00002 -0.00002 -3.04427 D58 0.05836 0.00000 -0.00000 0.00001 0.00001 0.05837 D59 -3.14069 -0.00000 0.00000 -0.00001 -0.00001 -3.14070 D60 -0.04558 0.00000 0.00000 0.00000 0.00000 -0.04557 D61 0.05053 -0.00000 -0.00001 -0.00001 -0.00002 0.05052 D62 -3.13754 0.00000 -0.00001 0.00000 -0.00001 -3.13755 D63 -3.11542 0.00000 -0.00000 0.00001 0.00001 -3.11541 D64 0.07333 0.00000 0.00000 -0.00000 -0.00000 0.07332 D65 0.07331 -0.00000 -0.00000 -0.00000 -0.00000 0.07331 D66 -3.02112 -0.00000 0.00000 -0.00001 -0.00001 -3.02114 D67 -0.03431 0.00000 -0.00000 0.00001 0.00000 -0.03431 D68 3.05786 0.00000 -0.00000 0.00002 0.00001 3.05787 D69 3.07055 0.00000 -0.00000 0.00002 0.00002 3.07057 D70 -0.03122 -0.00000 0.00000 -0.00001 -0.00001 -0.03123 D71 0.06489 -0.00000 -0.00001 -0.00004 -0.00005 0.06483 D72 -3.12959 -0.00000 -0.00000 -0.00003 -0.00004 -3.12963 D73 -3.07513 -0.00000 -0.00000 -0.00003 -0.00003 -3.07515 D74 0.01358 -0.00000 0.00000 -0.00002 -0.00002 0.01356 D75 0.00379 -0.00000 -0.00001 0.00001 0.00000 0.00379 D76 3.13671 -0.00000 0.00000 0.00000 0.00000 3.13672 D77 -3.13167 0.00000 -0.00001 0.00002 0.00001 -3.13166 D78 0.00126 0.00000 -0.00000 0.00001 0.00001 0.00127 D79 -3.09244 -0.00000 -0.00009 0.00010 0.00001 -3.09243 D80 0.04929 -0.00000 -0.00009 0.00009 0.00001 0.04929 D81 0.05830 -0.00000 -0.00010 0.00010 0.00000 0.05831 D82 -3.08315 -0.00000 -0.00009 0.00010 0.00000 -3.08315 D83 -3.13943 0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D84 0.00635 -0.00000 -0.00001 0.00001 -0.00000 0.00634 D85 0.00203 -0.00000 -0.00000 0.00000 -0.00000 0.00203 D86 -3.13538 -0.00000 -0.00001 0.00001 -0.00000 -3.13538 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 3.13684 0.00000 0.00001 -0.00001 -0.00000 3.13684 D94 -0.00339 0.00000 0.00001 -0.00001 0.00000 -0.00339 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 -0.00187 -0.00000 0.00000 -0.00000 0.00000 -0.00187 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 0.000590 0.000006 NO RMS Displacement 0.000105 0.000004 NO Predicted change in Energy=-6.202137D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176615 5.334115 7.729639 2 9 0 -0.350322 7.449077 1.367247 3 9 0 2.902314 10.173442 4.808744 4 8 0 2.670578 5.922653 5.014197 5 1 0 1.722351 5.726721 4.969578 6 7 0 5.256613 6.049974 1.667684 7 7 0 4.960235 8.130289 2.528305 8 7 0 4.756785 7.180411 3.485698 9 7 0 1.853435 7.720879 8.754238 10 7 0 -0.050971 9.151635 15.999460 11 6 0 5.255952 7.399636 1.464343 12 6 0 4.935263 5.952562 2.949001 13 6 0 4.376958 7.547709 4.835817 14 6 0 2.858151 7.325562 5.114039 15 6 0 1.977263 8.111128 4.077716 16 6 0 1.169372 7.414474 3.168701 17 6 0 0.428534 8.137116 2.240791 18 6 0 0.421839 9.535276 2.219667 19 6 0 1.247825 10.223671 3.098448 20 6 0 2.010548 9.506349 3.983909 21 6 0 2.502322 7.840478 6.461910 22 6 0 2.169697 7.117865 7.592138 23 6 0 1.760384 5.492738 9.363403 24 6 0 1.630312 6.842896 9.744689 25 6 0 1.271622 7.317447 11.095023 26 6 0 1.089573 6.424456 12.164719 27 6 0 0.749546 6.891389 13.427781 28 6 0 0.585996 8.270395 13.641411 29 6 0 0.767557 9.172661 12.578623 30 6 0 1.107071 8.695550 11.320429 31 6 0 0.234631 8.756444 14.942644 32 1 0 5.485347 7.855188 0.510666 33 1 0 4.821891 5.043987 3.521194 34 1 0 1.137417 6.332958 3.132735 35 1 0 -0.267680 10.037376 1.541666 36 1 0 2.501698 8.917418 6.586163 37 1 0 1.622051 4.614134 9.977498 38 1 0 1.214912 5.357099 12.024122 39 1 0 0.611616 6.195814 14.247588 40 1 0 0.641691 10.236649 12.744216 41 1 0 1.247518 9.386018 10.497716 42 1 0 4.628809 8.596242 4.973000 43 1 0 4.941680 6.938116 5.544443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165090 0.000000 3 F 5.698891 5.463123 0.000000 4 O 2.822057 4.975545 4.262056 0.000000 5 H 2.824613 4.498807 4.603424 0.969286 0.000000 6 N 6.837116 5.786663 5.693152 4.231187 4.847474 7 N 6.528477 5.478514 3.689162 4.036811 4.713899 8 N 5.298785 5.535572 3.761349 2.875852 3.677350 9 N 2.617421 7.713499 4.762576 4.229568 4.279896 10 N 9.376861 14.733973 11.618868 11.768991 11.684734 11 C 7.280291 5.607333 4.941521 4.633261 5.250872 12 C 5.554019 5.716547 5.040571 3.065083 3.802176 13 C 4.256257 5.864118 3.011608 2.363126 3.221930 14 C 3.357338 4.934370 2.864538 1.418910 1.966521 15 C 4.592177 3.633538 2.375556 2.479335 2.558475 16 C 5.113178 2.357097 3.647565 2.808025 2.529318 17 C 6.406251 1.357606 4.106166 4.197902 3.863967 18 C 7.147642 2.382242 3.641886 5.090900 4.874262 19 C 6.798407 3.639986 2.380120 4.918645 4.893757 20 C 5.609421 4.080808 1.385862 3.786820 3.916655 21 C 2.827556 5.852039 2.887157 2.408783 2.702477 22 C 1.789055 6.723799 4.197685 2.885341 3.002203 23 C 1.693396 8.498285 6.630076 4.464176 4.400215 24 C 2.575906 8.629710 6.088848 4.930168 4.904692 25 C 4.009791 9.862944 7.094587 6.393667 6.344655 26 C 4.694724 10.941140 8.452886 7.340391 7.256535 27 C 6.077042 12.123415 9.470696 8.684308 8.593253 28 C 6.789760 12.337194 9.327535 9.180751 9.108363 29 C 6.342910 11.398041 8.119714 8.450123 8.407360 30 C 5.033581 10.136248 6.914412 7.064140 7.037459 31 C 8.216512 13.650743 10.574514 10.608406 10.528751 32 H 8.331692 5.912164 5.524476 5.651496 6.210668 33 H 4.979224 6.097190 5.626178 2.762112 3.488709 34 H 4.817587 2.564379 4.546778 2.461469 2.020807 35 H 8.147776 2.595485 4.554248 6.133740 5.855984 36 H 3.775352 6.125939 2.212986 3.386475 3.660776 37 H 2.424620 9.277046 7.698116 5.238891 5.131001 38 H 4.400907 10.972480 8.837769 7.181773 7.082422 39 H 6.758358 12.976871 10.495742 9.464114 9.356028 40 H 7.178914 11.755427 8.251431 9.081857 9.052749 41 H 4.994335 9.469441 5.976855 6.639953 6.646521 42 H 4.924814 6.253734 2.344211 3.314279 4.084319 43 H 3.872143 6.761311 3.894561 2.543665 3.487410 6 7 8 9 10 6 N 0.000000 7 N 2.270730 0.000000 8 N 2.198384 1.363914 0.000000 9 N 8.036964 6.970084 6.039790 0.000000 10 N 15.594568 14.409280 13.549704 7.626733 0.000000 11 C 1.364894 1.324129 2.093587 8.051267 15.572494 12 C 1.324586 2.218130 1.351855 6.806276 14.332169 13 C 3.613041 2.450351 1.449826 4.663924 12.116355 14 C 4.388292 3.428172 2.505469 3.796943 11.414461 15 C 4.561880 3.361423 2.990395 4.694410 12.137725 16 C 4.562944 3.910644 3.608989 5.635606 13.005204 17 C 5.291026 4.540817 4.604219 6.680464 13.804352 18 C 5.985570 4.760912 5.093130 6.931243 13.793238 19 C 5.961309 4.299918 4.660921 6.214394 13.010466 20 C 5.277155 3.565526 3.633183 5.095942 12.196276 21 C 5.811767 4.647427 3.791587 2.385398 9.960085 22 C 6.765249 5.869796 4.853842 1.346895 8.930322 23 C 8.471022 7.994641 6.809851 2.311786 7.791392 24 C 8.889139 8.051209 7.004550 1.342248 6.875983 25 C 10.313165 9.362438 8.370602 2.445514 5.400648 26 C 11.300097 10.523894 9.452265 3.727677 4.841858 27 C 12.622263 11.750036 10.723176 4.873256 3.516117 28 C 13.042817 11.943815 11.032772 5.078664 2.596672 29 C 12.204564 10.939560 10.127402 4.232342 3.517465 30 C 10.834817 9.616020 8.774911 2.844711 4.841736 31 C 14.448871 13.298091 12.417543 6.479915 1.163874 32 H 2.156341 2.102924 3.136390 9.009179 16.499525 33 H 2.153252 3.245031 2.137711 6.585001 14.011591 34 H 4.381122 4.267279 3.733977 5.834407 13.225348 35 H 6.814181 5.651684 6.098094 7.866796 14.486521 36 H 6.324810 4.809385 4.208977 2.559785 9.756082 37 H 9.182847 8.888042 7.652176 3.346905 7.723468 38 H 11.138727 10.577739 9.421996 4.085010 5.639528 39 H 13.410863 12.648884 11.574547 5.834795 3.499280 40 H 12.708867 11.289438 10.582756 4.870045 3.500521 41 H 10.255316 8.881027 8.145431 2.485868 5.657755 42 H 4.219328 2.510675 2.057430 4.771449 11.991315 43 H 3.989641 3.243256 2.081183 4.522473 11.795492 11 12 13 14 15 11 C 0.000000 12 C 2.097874 0.000000 13 C 3.487319 2.533036 0.000000 14 C 4.367519 3.299532 1.559979 0.000000 15 C 4.252734 3.831863 2.578894 1.570683 0.000000 16 C 4.427776 4.045664 3.617407 2.577638 1.401542 17 C 4.944766 5.058107 4.761471 3.849313 2.402817 18 C 5.338550 5.808508 5.141753 4.381306 2.810674 19 C 5.168225 5.644635 4.468858 3.880050 2.440058 20 C 4.617261 4.717456 3.187775 2.598356 1.398767 21 C 5.722980 4.671612 2.498831 1.486105 2.456282 22 C 6.866894 5.528563 3.557257 2.580326 3.657153 23 C 8.845926 7.171879 5.618577 4.756199 5.902668 24 C 9.056454 7.608993 5.669026 4.814922 5.817505 25 C 10.422651 9.035644 6.990980 6.187836 7.097215 26 C 11.524224 9.997073 8.110574 7.324748 8.308578 27 C 12.794134 11.322829 9.349370 8.587958 9.508878 28 C 13.070872 11.773534 9.614165 8.875329 9.665674 29 C 12.116787 10.975811 8.695935 7.968837 8.651916 30 C 10.771956 9.605199 7.352544 6.592604 7.318174 31 C 14.447118 13.183519 10.989444 10.272865 11.022698 32 H 1.081503 3.141346 4.475488 5.326697 5.009591 33 H 3.157235 1.079707 2.862660 3.405733 4.220069 34 H 4.569865 3.821269 3.856259 2.805665 2.181792 35 H 6.121614 6.762907 6.214703 5.466864 3.896376 36 H 6.010209 5.285977 2.907992 2.197320 2.686530 37 H 9.666337 7.884702 6.529339 5.703772 6.867501 38 H 11.489599 9.826159 8.152855 7.370503 8.444597 39 H 13.653952 12.100048 10.226772 9.473382 10.438377 40 H 12.513016 11.521041 9.150158 8.462075 9.022738 41 H 10.080431 9.075857 6.725317 5.985282 6.585915 42 H 3.759767 3.343580 1.087046 2.183976 2.840347 43 H 4.118128 2.776270 1.092093 2.162512 3.509276 16 17 18 19 20 16 C 0.000000 17 C 1.389989 0.000000 18 C 2.440752 1.398336 0.000000 19 C 2.811169 2.400109 1.388667 0.000000 20 C 2.397515 2.723238 2.374317 1.371254 0.000000 21 C 3.578192 4.712371 5.019699 4.308857 3.026129 22 C 4.544824 5.719042 6.145106 5.539777 4.330069 23 C 6.512810 7.713505 8.316657 7.867280 6.716443 24 C 6.616856 7.708940 8.083024 7.466488 6.358077 25 C 7.927575 8.931970 9.187647 8.508344 7.476981 26 C 9.050681 10.092300 10.441605 9.831395 8.790444 27 C 10.280982 11.260712 11.520388 10.864966 9.880023 28 C 10.523810 11.402486 11.492742 10.742782 9.839933 29 C 9.581195 10.395098 10.371064 9.550340 8.690540 30 C 8.252012 9.122066 9.165073 8.363966 7.436275 31 C 11.886983 12.718422 12.748168 11.977658 11.127000 32 H 5.087929 5.352024 5.602007 5.501174 5.183047 33 H 4.368565 5.523446 6.420756 6.307280 5.294377 34 H 1.082586 2.133791 3.405963 3.892430 3.399598 35 H 3.404699 2.141139 1.089599 2.180604 3.381843 36 H 3.963960 4.877411 4.875844 3.929713 2.712894 37 H 7.376078 8.584435 9.265101 8.884158 7.746470 38 H 9.091388 10.201002 10.687070 10.166231 9.082639 39 H 11.159658 12.164101 12.484347 11.871466 10.874730 40 H 9.996679 10.713328 10.550184 9.664802 8.896633 41 H 7.589964 8.390906 8.320465 7.446532 6.559450 42 H 4.076736 5.031707 5.114804 4.194463 2.943108 43 H 4.483456 5.720158 6.182907 5.515644 4.197931 21 22 23 24 25 21 C 0.000000 22 C 1.382108 0.000000 23 C 3.805392 2.438433 0.000000 24 C 3.540085 2.236072 1.408981 0.000000 25 C 4.822232 3.621682 2.562608 1.475554 0.000000 26 C 6.043426 4.749313 3.027451 2.514763 1.405283 27 C 7.245436 6.010229 4.415562 3.787250 2.428136 28 C 7.443276 6.358470 5.234111 4.279344 2.803976 29 C 6.496021 5.572541 4.986500 3.768730 2.428367 30 C 5.126702 4.185501 3.809827 2.487783 1.406078 31 C 8.826339 7.775562 6.641358 5.712121 4.236774 32 H 6.657023 7.853943 9.890777 10.057495 11.404966 33 H 4.674246 5.282773 6.611022 7.221783 8.668098 34 H 3.901153 4.644132 6.317854 6.649881 8.024043 35 H 6.058719 7.146507 9.270725 9.005368 10.051572 36 H 1.084085 2.088206 4.471135 3.878046 4.939921 37 H 4.852167 3.501218 1.080830 2.240904 2.946110 38 H 6.225977 4.863578 2.719442 2.752447 2.170116 39 H 8.179026 6.897305 5.066483 4.661819 3.410621 40 H 6.976456 6.213334 5.931784 4.635956 3.411508 41 H 4.500106 3.799647 4.087460 2.679747 2.153217 42 H 2.703698 3.884934 6.093869 5.902053 7.098253 43 H 2.757984 3.450979 5.176313 5.349420 6.664996 26 27 28 29 30 26 C 0.000000 27 C 1.388874 0.000000 28 C 2.416961 1.405007 0.000000 29 C 2.797792 2.434255 1.405905 0.000000 30 C 2.423014 2.797098 2.416451 1.387788 0.000000 31 C 3.726388 2.457312 1.432798 2.458830 3.726299 32 H 12.537414 13.791612 14.021145 13.024164 11.693010 33 H 9.515588 10.869101 11.435528 10.748050 9.378799 34 H 9.032574 10.317473 10.700000 9.870436 8.521801 35 H 11.302414 12.337411 12.257847 11.119077 9.965673 36 H 6.271303 7.347283 7.339283 6.243554 4.940393 37 H 2.888726 4.225117 5.278818 5.317535 4.327428 38 H 1.083849 2.130931 3.390936 3.881508 3.413513 39 H 2.149201 1.083943 2.161479 3.416340 3.881033 40 H 3.881910 3.416088 2.161994 1.084128 2.149123 41 H 3.402159 3.880261 3.400741 2.146172 1.083202 42 H 8.304436 9.457195 9.570364 8.549095 7.259639 43 H 7.676629 8.928785 9.290202 8.479162 7.152260 31 32 33 34 35 31 C 0.000000 32 H 15.383897 0.000000 33 H 12.855926 4.172086 0.000000 34 H 12.089759 5.300653 3.922715 0.000000 35 H 13.471426 6.238767 7.399743 4.269486 0.000000 36 H 8.660040 6.851434 5.457179 4.524032 5.862654 37 H 6.613347 10.726154 7.218560 7.073896 10.205190 38 H 4.586314 12.531429 9.241651 8.945114 11.575187 39 H 2.679935 14.670031 11.580529 11.128128 13.303053 40 H 2.681379 13.371316 11.379892 10.385813 11.241165 41 H 4.602139 10.956450 8.961096 7.973472 9.106642 42 H 10.896251 4.603828 3.842335 4.549599 6.150327 43 H 10.667185 5.145435 2.774096 4.544774 7.263957 36 37 38 39 40 36 H 0.000000 37 H 5.549161 0.000000 38 H 6.625941 2.215046 0.000000 39 H 8.347274 4.664372 2.451777 0.000000 40 H 6.566705 6.342595 4.965594 4.311541 0.000000 41 H 4.134345 4.814746 4.308498 4.964203 2.477369 42 H 2.688876 7.067020 8.477327 10.388354 8.887060 43 H 3.310035 6.006064 7.640331 9.749113 9.011490 41 42 43 41 H 0.000000 42 H 6.525287 0.000000 43 H 6.646351 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): 0.3099618 0.0578096 0.0546210 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 2787.7252422521 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-59935.chk" B after Tr= 0.000002 -0.000001 -0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 623. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2867 1378. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 623. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2748 1734. Error on total polarization charges = 0.01041 SCF Done: E(RB3LYP) = -1754.75209946 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 -0.000000895 0.000001674 -0.000001447 2 9 -0.000001480 0.000001730 -0.000000304 3 9 -0.000002296 -0.000002033 -0.000003267 4 8 0.000000751 0.000000178 0.000000997 5 1 -0.000003135 0.000000367 -0.000000885 6 7 -0.000000677 -0.000000023 -0.000002730 7 7 -0.000000417 0.000000108 0.000000672 8 7 0.000001334 -0.000001175 -0.000001820 9 7 -0.000000005 0.000000972 0.000001477 10 7 0.000001945 -0.000001078 -0.000000769 11 6 -0.000000706 -0.000002228 0.000000539 12 6 -0.000003182 0.000000390 0.000001667 13 6 0.000000642 0.000000764 0.000000988 14 6 -0.000004398 -0.000000666 0.000000148 15 6 0.000000400 0.000001692 -0.000001515 16 6 0.000000039 -0.000000829 0.000001439 17 6 0.000001160 0.000005335 0.000002019 18 6 -0.000000394 -0.000001348 -0.000001271 19 6 -0.000001084 0.000002387 -0.000001174 20 6 0.000006712 0.000001884 0.000007012 21 6 0.000002112 -0.000000321 -0.000000826 22 6 0.000000414 -0.000003359 -0.000001011 23 6 -0.000000838 -0.000002212 -0.000000409 24 6 -0.000000391 0.000001415 0.000000657 25 6 0.000000719 0.000000270 -0.000001416 26 6 -0.000000549 -0.000000104 0.000001582 27 6 0.000000554 -0.000000386 -0.000001406 28 6 0.000001218 -0.000000784 -0.000000923 29 6 0.000001384 -0.000001370 0.000000909 30 6 0.000000991 -0.000000006 0.000000420 31 6 0.000000996 0.000000467 0.000002478 32 1 -0.000000409 -0.000000594 -0.000000467 33 1 -0.000001359 -0.000001170 -0.000001363 34 1 -0.000001465 0.000001129 -0.000001809 35 1 0.000001069 0.000003204 0.000000869 36 1 0.000000254 -0.000000107 0.000001157 37 1 -0.000001258 -0.000000455 -0.000000239 38 1 -0.000000632 -0.000000947 -0.000000617 39 1 -0.000000022 -0.000000900 0.000000216 40 1 0.000001878 0.000000044 0.000000735 41 1 0.000001273 -0.000000135 0.000000515 42 1 -0.000000273 -0.000000376 -0.000000368 43 1 0.000000017 -0.000001404 -0.000000456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007012 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005383 RMS 0.000000711 Search for a local minimum. Step number 22 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -8.99D-10 DEPred=-6.20D-10 R= 1.45D+00 Trust test= 1.45D+00 RLast= 4.11D-04 DXMaxT set to 1.35D-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 --- 0.00039 0.00291 0.00310 0.00776 0.01006 Eigenvalues --- 0.01184 0.01483 0.01500 0.01622 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 --- 0.02275 0.02309 0.02362 0.02414 0.02457 Eigenvalues --- 0.02494 0.03690 0.03992 0.04753 0.05005 Eigenvalues --- 0.05497 0.06487 0.06775 0.07044 0.07527 Eigenvalues --- 0.07953 0.08264 0.09448 0.12333 0.13078 Eigenvalues --- 0.15673 0.15778 0.15980 0.15999 0.16002 Eigenvalues --- 0.16005 0.16014 0.16024 0.16060 0.16173 Eigenvalues --- 0.16563 0.17760 0.19516 0.21956 0.22114 Eigenvalues --- 0.22579 0.22986 0.23405 0.23705 0.23900 Eigenvalues --- 0.23990 0.24157 0.24422 0.24881 0.24948 Eigenvalues --- 0.25043 0.25199 0.25598 0.25782 0.25993 Eigenvalues --- 0.26741 0.28229 0.31231 0.33092 0.34026 Eigenvalues --- 0.34405 0.34770 0.35021 0.35160 0.35312 Eigenvalues --- 0.35388 0.35404 0.35511 0.35575 0.35748 Eigenvalues --- 0.35906 0.36029 0.36279 0.37571 0.38688 Eigenvalues --- 0.38993 0.39855 0.40793 0.41359 0.41937 Eigenvalues --- 0.42362 0.43765 0.44578 0.44821 0.45174 Eigenvalues --- 0.45658 0.46094 0.46136 0.46484 0.47820 Eigenvalues --- 0.48657 0.50413 0.50486 0.51036 0.51273 Eigenvalues --- 0.52739 0.53767 0.54311 0.54976 0.56301 Eigenvalues --- 0.58950 0.65024 1.25972 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-3.27040444D-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= 3.92338469D-04 Quartic linear search produced a step of 0.33239. Iteration 1 RMS(Cart)= 0.00018325 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 3.38082 -0.00000 0.00000 -0.00001 -0.00000 3.38082 R2 3.20006 0.00000 -0.00000 0.00000 -0.00000 3.20005 R3 2.56550 0.00000 -0.00000 0.00000 0.00000 2.56550 R4 2.61890 -0.00001 0.00000 -0.00001 -0.00001 2.61889 R5 1.83168 0.00000 0.00000 0.00000 0.00000 1.83169 R6 2.68135 0.00000 0.00000 0.00000 0.00001 2.68136 R7 2.57928 -0.00000 0.00000 -0.00000 -0.00000 2.57928 R8 2.50310 0.00000 0.00000 0.00000 0.00000 2.50311 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 2.55463 R12 2.73977 0.00000 0.00000 0.00000 0.00000 2.73978 R13 2.54526 0.00000 -0.00000 0.00000 0.00000 2.54526 R14 2.53648 -0.00000 -0.00000 0.00000 -0.00000 2.53648 R15 2.19940 -0.00000 -0.00000 -0.00000 -0.00000 2.19940 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04035 0.00000 0.00000 -0.00000 0.00000 2.04035 R18 2.94793 0.00000 0.00000 0.00000 0.00000 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 2.96816 0.00000 -0.00001 -0.00000 -0.00001 2.96815 R22 2.80833 -0.00000 0.00000 -0.00000 -0.00000 2.80833 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 2.62670 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 2.62420 0.00000 0.00000 0.00000 0.00000 2.62420 R29 2.05904 0.00000 0.00000 0.00000 0.00000 2.05904 R30 2.59129 0.00000 -0.00000 0.00000 0.00000 2.59130 R31 2.61181 -0.00000 -0.00000 0.00000 -0.00000 2.61181 R32 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R33 2.66259 0.00000 0.00000 0.00000 0.00001 2.66259 R34 2.04247 0.00000 0.00000 0.00000 0.00000 2.04247 R35 2.78839 -0.00000 -0.00000 -0.00000 -0.00000 2.78839 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 1.90967 -0.00000 -0.00000 -0.00000 -0.00001 1.90966 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 0.00000 -0.00000 2.11334 A7 2.25802 -0.00000 0.00000 0.00000 0.00000 2.25802 A8 1.96367 -0.00000 0.00000 0.00000 0.00000 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 2.15051 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 2.21430 -0.00000 0.00000 -0.00000 -0.00000 2.21430 A14 2.14130 0.00000 -0.00000 0.00000 0.00000 2.14130 A15 1.96609 -0.00000 -0.00000 -0.00000 -0.00000 1.96608 A16 1.87673 0.00000 -0.00000 -0.00000 -0.00001 1.87673 A17 1.90431 -0.00000 0.00000 -0.00000 0.00000 1.90431 A18 1.91816 -0.00000 -0.00000 -0.00000 -0.00000 1.91816 A19 1.88414 0.00000 0.00000 0.00000 0.00000 1.88414 A20 1.91423 0.00000 0.00000 0.00000 0.00000 1.91423 A21 1.83067 0.00000 -0.00000 0.00000 0.00000 1.83067 A22 1.95405 -0.00000 -0.00000 0.00000 0.00000 1.95405 A23 1.95492 -0.00000 -0.00000 -0.00000 -0.00000 1.95492 A24 1.93599 -0.00000 -0.00000 -0.00000 -0.00000 1.93599 A25 1.92361 -0.00000 -0.00000 -0.00001 -0.00001 1.92360 A26 1.86590 0.00000 0.00001 0.00001 0.00002 1.86592 A27 2.09741 -0.00000 0.00000 0.00000 0.00000 2.09741 A28 2.12913 0.00000 -0.00000 -0.00000 -0.00000 2.12913 A29 2.05559 0.00000 -0.00000 -0.00000 -0.00000 2.05558 A30 2.07348 -0.00000 0.00000 -0.00000 -0.00000 2.07348 A31 2.13546 0.00000 0.00000 0.00001 0.00001 2.13547 A32 2.07312 -0.00000 -0.00000 -0.00001 -0.00001 2.07311 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 2.13230 0.00000 0.00000 0.00000 0.00000 2.13231 A36 2.07516 -0.00000 -0.00000 -0.00000 -0.00000 2.07516 A37 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 A38 2.14330 -0.00000 -0.00000 -0.00000 -0.00000 2.14330 A39 2.07163 0.00000 -0.00000 0.00000 0.00000 2.07163 A40 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04377 A41 2.08339 -0.00000 -0.00000 -0.00000 -0.00000 2.08339 A42 2.15539 -0.00000 0.00000 -0.00000 0.00000 2.15539 A43 2.23720 -0.00000 -0.00000 0.00000 0.00000 2.23720 A44 2.03565 0.00000 0.00000 0.00000 0.00001 2.03566 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 2.19346 0.00000 -0.00000 0.00000 0.00000 2.19346 A48 2.12703 -0.00000 0.00000 -0.00000 -0.00000 2.12703 A49 1.95361 -0.00000 0.00000 -0.00000 0.00000 1.95361 A50 2.09841 0.00000 0.00000 -0.00000 -0.00000 2.09841 A51 2.23114 0.00000 -0.00000 0.00001 0.00000 2.23115 A52 1.99520 -0.00000 -0.00000 -0.00000 -0.00000 1.99519 A53 2.10055 -0.00000 -0.00000 -0.00000 -0.00000 2.10055 A54 2.18740 0.00000 0.00000 0.00001 0.00001 2.18741 A55 2.12201 -0.00000 -0.00000 0.00000 0.00000 2.12201 A56 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A57 2.07787 -0.00000 0.00000 -0.00000 -0.00000 2.07787 A58 2.10636 0.00000 -0.00000 0.00000 0.00000 2.10636 A59 2.10838 -0.00000 -0.00000 0.00000 0.00000 2.10838 A60 2.06844 0.00000 0.00000 -0.00000 -0.00000 2.06844 A61 2.09064 0.00000 0.00000 0.00000 0.00000 2.09064 A62 2.09812 -0.00000 -0.00000 -0.00000 -0.00000 2.09812 A63 2.09442 -0.00000 -0.00000 -0.00000 -0.00000 2.09442 A64 2.09430 0.00000 -0.00000 -0.00000 -0.00000 2.09430 A65 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A66 2.09497 -0.00000 -0.00000 -0.00000 -0.00000 2.09497 A67 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A68 2.09369 -0.00000 -0.00000 -0.00000 -0.00000 2.09369 A69 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A70 2.10705 -0.00000 -0.00000 0.00000 0.00000 2.10705 A71 2.08039 0.00000 0.00000 0.00000 0.00000 2.08039 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 3.08622 0.00000 0.00000 0.00002 0.00002 3.08623 D3 0.00169 -0.00000 0.00000 0.00001 0.00001 0.00170 D4 3.13767 -0.00000 -0.00000 0.00003 0.00003 3.13769 D5 -2.91233 -0.00000 -0.00001 0.00003 0.00002 -2.91231 D6 -0.81140 -0.00000 -0.00002 0.00003 0.00001 -0.81138 D7 1.28440 0.00000 -0.00000 0.00004 0.00003 1.28443 D8 0.00206 -0.00000 0.00000 0.00000 0.00000 0.00206 D9 3.13619 0.00000 0.00000 0.00000 0.00000 3.13619 D10 -0.00401 -0.00000 -0.00000 -0.00000 -0.00000 -0.00401 D11 3.13782 0.00000 -0.00000 -0.00000 -0.00000 3.13782 D12 -0.00318 -0.00000 0.00000 -0.00000 -0.00000 -0.00318 D13 -3.12099 0.00000 -0.00000 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 -3.13705 0.00000 0.00000 0.00000 0.00000 -3.13705 D18 3.12001 -0.00000 0.00001 -0.00001 -0.00000 3.12000 D19 -0.02181 -0.00000 0.00001 -0.00001 -0.00000 -0.02182 D20 1.78859 0.00000 0.00005 0.00001 0.00006 1.78865 D21 -0.32744 0.00000 0.00005 0.00001 0.00007 -0.32737 D22 -2.40247 0.00000 0.00005 0.00001 0.00007 -2.40241 D23 -1.32400 0.00000 0.00004 0.00003 0.00007 -1.32393 D24 2.84316 0.00000 0.00005 0.00003 0.00008 2.84323 D25 0.76812 0.00000 0.00005 0.00003 0.00008 0.76820 D26 0.01027 -0.00000 0.00000 -0.00001 -0.00001 0.01026 D27 -3.08488 -0.00000 -0.00000 -0.00002 -0.00002 -3.08490 D28 -0.00915 0.00000 -0.00000 0.00001 0.00001 -0.00914 D29 3.14064 0.00000 -0.00000 0.00000 -0.00000 3.14064 D30 1.13027 0.00000 0.00001 0.00000 0.00001 1.13027 D31 -0.98260 0.00000 0.00001 -0.00000 0.00001 -0.98259 D32 -3.04563 -0.00000 0.00000 -0.00001 -0.00000 -3.04564 D33 -3.06066 0.00000 -0.00000 -0.00000 -0.00000 -3.06067 D34 1.10966 0.00000 0.00000 -0.00000 -0.00000 1.10966 D35 -0.95338 -0.00000 -0.00001 -0.00001 -0.00001 -0.95339 D36 -0.97347 0.00000 -0.00000 0.00000 0.00000 -0.97347 D37 -3.08633 0.00000 0.00000 -0.00000 0.00000 -3.08633 D38 1.13381 -0.00000 -0.00000 -0.00001 -0.00001 1.13380 D39 -0.03735 -0.00000 -0.00000 -0.00001 -0.00001 -0.03737 D40 -3.12844 -0.00000 -0.00000 -0.00002 -0.00002 -3.12846 D41 2.00107 0.00000 -0.00000 -0.00001 -0.00001 2.00106 D42 -1.09001 0.00000 -0.00000 -0.00001 -0.00002 -1.09003 D43 -2.18439 -0.00000 -0.00001 -0.00001 -0.00002 -2.18441 D44 1.00770 -0.00000 -0.00001 -0.00002 -0.00002 1.00768 D45 0.12740 -0.00000 0.00002 -0.00002 0.00000 0.12740 D46 -3.01581 -0.00000 0.00001 -0.00001 0.00000 -3.01581 D47 -1.90365 -0.00000 0.00002 -0.00002 0.00001 -1.90364 D48 1.23632 -0.00000 0.00002 -0.00001 0.00001 1.23633 D49 2.27390 0.00000 0.00003 -0.00002 0.00001 2.27391 D50 -0.86932 0.00000 0.00002 -0.00001 0.00001 -0.86931 D51 -3.11222 -0.00000 -0.00000 -0.00001 -0.00001 -3.11223 D52 -0.02211 -0.00000 0.00000 -0.00001 -0.00001 -0.02212 D53 -0.01904 -0.00000 -0.00000 -0.00000 -0.00000 -0.01904 D54 3.07107 -0.00000 0.00000 -0.00001 -0.00001 3.07106 D55 0.04797 0.00000 -0.00001 0.00002 0.00001 0.04798 D56 -3.13257 -0.00000 0.00000 0.00001 0.00001 -3.13256 D57 -3.04427 0.00000 -0.00001 0.00002 0.00001 -3.04426 D58 0.05837 -0.00000 0.00000 0.00000 0.00000 0.05837 D59 -3.14070 0.00000 -0.00000 0.00001 0.00000 -3.14069 D60 -0.04557 0.00000 0.00000 0.00000 0.00000 -0.04557 D61 0.05052 0.00000 -0.00001 0.00001 0.00000 0.05052 D62 -3.13755 0.00000 -0.00000 0.00001 0.00001 -3.13754 D63 -3.11541 -0.00000 0.00000 -0.00001 -0.00000 -3.11542 D64 0.07332 -0.00000 -0.00000 0.00000 0.00000 0.07333 D65 0.07331 -0.00000 -0.00000 -0.00000 -0.00001 0.07330 D66 -3.02114 -0.00000 -0.00000 0.00000 -0.00000 -3.02114 D67 -0.03431 0.00000 0.00000 0.00000 0.00001 -0.03430 D68 3.05787 0.00000 0.00000 -0.00000 0.00000 3.05787 D69 3.07057 -0.00000 0.00001 -0.00002 -0.00001 3.07056 D70 -0.03123 0.00000 -0.00000 -0.00000 -0.00000 -0.03124 D71 0.06483 -0.00000 -0.00002 0.00001 -0.00001 0.06482 D72 -3.12963 -0.00000 -0.00001 0.00002 0.00001 -3.12962 D73 -3.07515 -0.00000 -0.00001 -0.00000 -0.00001 -3.07517 D74 0.01356 -0.00000 -0.00001 0.00001 0.00001 0.01357 D75 0.00379 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 -3.09243 -0.00000 0.00000 -0.00030 -0.00030 -3.09273 D80 0.04929 -0.00000 0.00000 -0.00029 -0.00029 0.04900 D81 0.05831 -0.00000 0.00000 -0.00031 -0.00031 0.05800 D82 -3.08315 -0.00000 0.00000 -0.00031 -0.00030 -3.08345 D83 -3.13943 0.00000 -0.00000 0.00000 -0.00000 -3.13943 D84 0.00634 -0.00000 -0.00000 -0.00002 -0.00002 0.00632 D85 0.00203 -0.00000 -0.00000 -0.00001 -0.00001 0.00202 D86 -3.13538 -0.00000 -0.00000 -0.00003 -0.00003 -3.13541 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 3.13684 0.00000 -0.00000 0.00003 0.00003 3.13687 D94 -0.00339 0.00000 0.00000 0.00002 0.00002 -0.00337 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 0.00001 0.00001 3.13938 D98 -0.00187 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 0.001094 0.000006 NO RMS Displacement 0.000183 0.000004 NO Predicted change in Energy=-3.993003D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176707 5.334112 7.729662 2 9 0 -0.350298 7.448923 1.367222 3 9 0 2.902182 10.173449 4.808734 4 8 0 2.670625 5.922650 5.014217 5 1 0 1.722403 5.726687 4.969584 6 7 0 5.256614 6.050064 1.667676 7 7 0 4.960265 8.130373 2.528322 8 7 0 4.756786 7.180486 3.485701 9 7 0 1.853451 7.720870 8.754248 10 7 0 -0.050979 9.151661 15.999452 11 6 0 5.255981 7.399729 1.464354 12 6 0 4.935244 5.952642 2.948988 13 6 0 4.376945 7.547778 4.835819 14 6 0 2.858145 7.325570 5.114043 15 6 0 1.977234 8.111087 4.077709 16 6 0 1.169386 7.414395 3.168686 17 6 0 0.428519 8.137002 2.240771 18 6 0 0.421754 9.535158 2.219643 19 6 0 1.247696 10.223595 3.098433 20 6 0 2.010451 9.506311 3.983901 21 6 0 2.502312 7.840479 6.461915 22 6 0 2.169732 7.117859 7.592151 23 6 0 1.760473 5.492729 9.363425 24 6 0 1.630348 6.842888 9.744704 25 6 0 1.271644 7.317443 11.095032 26 6 0 1.089268 6.424434 12.164656 27 6 0 0.749233 6.891373 13.427713 28 6 0 0.586002 8.270405 13.641412 29 6 0 0.767885 9.172690 12.578696 30 6 0 1.107403 8.695573 11.320505 31 6 0 0.234630 8.756464 14.942642 32 1 0 5.485396 7.855287 0.510685 33 1 0 4.821845 5.044059 3.521165 34 1 0 1.137481 6.332876 3.132708 35 1 0 -0.267785 10.037226 1.541637 36 1 0 2.501642 8.917420 6.586167 37 1 0 1.622194 4.614120 9.977526 38 1 0 1.214333 5.357052 12.024003 39 1 0 0.611048 6.195781 14.247463 40 1 0 0.642264 10.236699 12.744342 41 1 0 1.248096 9.386057 10.497849 42 1 0 4.628750 8.596325 4.972987 43 1 0 4.941697 6.938217 5.544451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165111 0.000000 3 F 5.698887 5.463119 0.000000 4 O 2.822051 4.975546 4.262057 0.000000 5 H 2.824630 4.498800 4.603416 0.969288 0.000000 6 N 6.837112 5.786583 5.693145 4.231183 4.847455 7 N 6.528492 5.478558 3.689193 4.036850 4.713938 8 N 5.298784 5.535550 3.761356 2.875862 3.677353 9 N 2.617419 7.713535 4.762569 4.229563 4.279909 10 N 9.376870 14.734011 11.618838 11.768986 11.684747 11 C 7.280301 5.607336 4.941535 4.633288 5.250893 12 C 5.554003 5.716450 5.040556 3.065056 3.802133 13 C 4.256253 5.864108 3.011612 2.363132 3.221934 14 C 3.357339 4.934368 2.864536 1.418913 1.966521 15 C 4.592182 3.633540 2.375555 2.479333 2.558465 16 C 5.113196 2.357096 3.647563 2.808026 2.529312 17 C 6.406269 1.357606 4.106161 4.197904 3.863959 18 C 7.147654 2.382238 3.641885 5.090902 4.874251 19 C 6.798410 3.639984 2.380119 4.918646 4.893745 20 C 5.609421 4.080807 1.385859 3.786820 3.916644 21 C 2.827556 5.852059 2.887153 2.408781 2.702485 22 C 1.789053 6.723831 4.197681 2.885336 3.002219 23 C 1.693396 8.498312 6.630072 4.464170 4.400229 24 C 2.575909 8.629742 6.088842 4.930165 4.904707 25 C 4.009795 9.862974 7.094573 6.393661 6.344666 26 C 4.694730 10.941047 8.452890 7.340385 7.256498 27 C 6.077049 12.123336 9.470692 8.684301 8.593223 28 C 6.789767 12.337230 9.327511 9.180746 9.108375 29 C 6.342916 11.398195 8.119671 8.450119 8.407414 30 C 5.033585 10.136413 6.914370 7.064137 7.037521 31 C 8.216521 13.650781 10.574487 10.608402 10.528765 32 H 8.331709 5.912200 5.524499 5.651533 6.210704 33 H 4.979190 6.097040 5.626151 2.762041 3.488615 34 H 4.817624 2.564369 4.546782 2.461482 2.020820 35 H 8.147789 2.595485 4.554247 6.133743 5.855973 36 H 3.775348 6.125963 2.212987 3.386477 3.660782 37 H 2.424617 9.277078 7.698112 5.238883 5.131016 38 H 4.400915 10.972282 8.837795 7.181768 7.082343 39 H 6.758364 12.976716 10.495749 9.464105 9.355971 40 H 7.178919 11.755668 8.251370 9.081855 9.052831 41 H 4.994340 9.469725 5.976790 6.639954 6.646628 42 H 4.924815 6.253718 2.344214 3.314285 4.084321 43 H 3.872140 6.761307 3.894564 2.543676 3.487424 6 7 8 9 10 6 N 0.000000 7 N 2.270731 0.000000 8 N 2.198385 1.363914 0.000000 9 N 8.036954 6.970089 6.039782 0.000000 10 N 15.594559 14.409266 13.549690 7.626729 0.000000 11 C 1.364894 1.324129 2.093587 8.051267 15.572481 12 C 1.324588 2.218130 1.351854 6.806257 14.332158 13 C 3.613045 2.450351 1.449828 4.663912 12.116338 14 C 4.388282 3.428202 2.505471 3.796942 11.414453 15 C 4.561843 3.361464 2.990384 4.694423 12.137726 16 C 4.562879 3.910684 3.608968 5.635635 13.005228 17 C 5.290959 4.540864 4.604201 6.680493 13.804375 18 C 5.985517 4.760965 5.093121 6.931267 13.793248 19 C 5.961279 4.299973 4.660923 6.214404 13.010453 20 C 5.277131 3.565574 3.633183 5.095946 12.196259 21 C 5.811755 4.647443 3.791582 2.385397 9.960076 22 C 6.765238 5.869806 4.853835 1.346895 8.930320 23 C 8.471020 7.994652 6.809850 2.311786 7.791406 24 C 8.889138 8.051220 7.004550 1.342248 6.875985 25 C 10.313161 9.362441 8.370597 2.445510 5.400651 26 C 11.300155 10.523961 9.452331 3.727680 4.841859 27 C 12.622312 11.750090 10.723230 4.873257 3.516118 28 C 13.042810 11.943808 11.032762 5.078659 2.596673 29 C 12.204501 10.939492 10.127328 4.232331 3.517464 30 C 10.834749 9.615949 8.774830 2.844698 4.841736 31 C 14.448863 13.298080 12.417532 6.479911 1.163874 32 H 2.156339 2.102925 3.136391 9.009186 16.499514 33 H 2.153252 3.245031 2.137711 6.584970 14.011582 34 H 4.381046 4.267312 3.733954 5.834454 13.225396 35 H 6.814127 5.651738 6.098086 7.866823 14.486533 36 H 6.324804 4.809404 4.208979 2.559778 9.756059 37 H 9.182841 8.888048 7.652170 3.346907 7.723496 38 H 11.138843 10.577867 9.422128 4.085022 5.639528 39 H 13.410950 12.648976 11.574641 5.834798 3.499282 40 H 12.708763 11.289322 10.582635 4.870032 3.500519 41 H 10.255195 8.880895 8.145285 2.485849 5.657754 42 H 4.219329 2.510657 2.057428 4.771441 11.991297 43 H 3.989659 3.243242 2.081187 4.522456 11.795473 11 12 13 14 15 11 C 0.000000 12 C 2.097874 0.000000 13 C 3.487320 2.533039 0.000000 14 C 4.367533 3.299506 1.559981 0.000000 15 C 4.252744 3.831804 2.578887 1.570677 0.000000 16 C 4.427778 4.045575 3.617397 2.577637 1.401543 17 C 4.944773 5.058021 4.761463 3.849311 2.402818 18 C 5.338564 5.808439 5.141750 4.381305 2.810678 19 C 5.168247 5.644589 4.468860 3.880048 2.440061 20 C 4.617279 4.717417 3.187775 2.598353 1.398769 21 C 5.722986 4.671589 2.498822 1.486105 2.456292 22 C 6.866898 5.528540 3.557245 2.580325 3.657165 23 C 8.845934 7.171868 5.618573 4.756200 5.902675 24 C 9.056461 7.608984 5.669023 4.814924 5.817516 25 C 10.422652 9.035634 6.990972 6.187833 7.097221 26 C 11.524285 9.997132 8.110645 7.324760 8.308549 27 C 12.794184 11.322878 9.349428 8.587965 9.508851 28 C 13.070865 11.773524 9.614151 8.875324 9.665677 29 C 12.116723 10.975739 8.695849 7.968819 8.651953 30 C 10.771891 9.605120 7.352448 6.592585 7.318218 31 C 14.447108 13.183509 10.989429 10.272859 11.022701 32 H 1.081503 3.141346 4.475490 5.326721 5.009620 33 H 3.157234 1.079707 2.862666 3.405682 4.219977 34 H 4.569860 3.821170 3.856255 2.805675 2.181799 35 H 6.121630 6.762838 6.214701 5.466863 3.896381 36 H 6.010219 5.285962 2.907988 2.197323 2.686547 37 H 9.666340 7.884687 6.529331 5.703771 6.867508 38 H 11.489719 9.826281 8.152999 7.370531 8.444543 39 H 13.654039 12.100137 10.226873 9.473396 10.438331 40 H 12.512910 11.520928 9.150020 8.462048 9.022798 41 H 10.080311 9.075720 6.725143 5.985251 6.585999 42 H 3.759756 3.343586 1.087047 2.183977 2.840336 43 H 4.118126 2.776297 1.092094 2.162517 3.509272 16 17 18 19 20 16 C 0.000000 17 C 1.389990 0.000000 18 C 2.440753 1.398332 0.000000 19 C 2.811170 2.400106 1.388668 0.000000 20 C 2.397516 2.723237 2.374321 1.371257 0.000000 21 C 3.578212 4.712389 5.019715 4.308865 3.026133 22 C 4.544852 5.719069 6.145129 5.539788 4.330074 23 C 6.512832 7.713526 8.316671 7.867284 6.716443 24 C 6.616882 7.708965 8.083042 7.466493 6.358078 25 C 7.927598 8.931992 9.187660 8.508342 7.476975 26 C 9.050631 10.092223 10.441526 9.831333 8.790409 27 C 10.280939 11.260645 11.520316 10.864906 9.879987 28 C 10.523834 11.402509 11.492754 10.742774 9.839921 29 C 9.581289 10.395216 10.371170 9.550392 8.690556 30 C 8.252116 9.122196 9.165190 8.364030 7.436300 31 C 11.887008 12.718445 12.748179 11.977648 11.126986 32 H 5.087956 5.352062 5.602051 5.501220 5.183084 33 H 4.368431 5.523316 6.420648 6.307205 5.294313 34 H 1.082587 2.133787 3.405960 3.892430 3.399602 35 H 3.404701 2.141140 1.089600 2.180603 3.381846 36 H 3.963984 4.877434 4.875866 3.929728 2.712904 37 H 7.376102 8.584459 9.265119 8.884165 7.746472 38 H 9.091277 10.200846 10.686919 10.166128 9.082588 39 H 11.159573 12.163976 12.484219 11.871372 10.874679 40 H 9.996822 10.713516 10.550359 9.664899 8.896669 41 H 7.590143 8.391137 8.320683 7.446665 6.559509 42 H 4.076722 5.031692 5.114795 4.194459 2.943103 43 H 4.483451 5.720154 6.182907 5.515646 4.197931 21 22 23 24 25 21 C 0.000000 22 C 1.382108 0.000000 23 C 3.805393 2.438432 0.000000 24 C 3.540087 2.236074 1.408984 0.000000 25 C 4.822228 3.621680 2.562616 1.475553 0.000000 26 C 6.043436 4.749319 3.027455 2.514763 1.405284 27 C 7.245441 6.010232 4.415569 3.787250 2.428137 28 C 7.443269 6.358468 5.234123 4.279345 2.803978 29 C 6.496001 5.572533 4.986513 3.768730 2.428368 30 C 5.126681 4.185492 3.809840 2.487783 1.406078 31 C 8.826332 7.775561 6.641372 5.712123 4.236777 32 H 6.657038 7.853954 9.890791 10.057508 11.404972 33 H 4.674206 5.282734 6.610998 7.221764 8.668082 34 H 3.901185 4.644176 6.317895 6.649926 8.024087 35 H 6.058735 7.146531 9.270741 9.005388 10.051587 36 H 1.084085 2.088202 4.471130 3.878040 4.939907 37 H 4.852166 3.501217 1.080831 2.240911 2.946127 38 H 6.226004 4.863593 2.719440 2.752450 2.170117 39 H 8.179038 6.897311 5.066487 4.661819 3.410621 40 H 6.976427 6.213323 5.931800 4.635956 3.411509 41 H 4.500070 3.799633 4.087475 2.679749 2.153217 42 H 2.703692 3.884926 6.093871 5.902054 7.098249 43 H 2.757973 3.450961 5.176309 5.349415 6.664986 26 27 28 29 30 26 C 0.000000 27 C 1.388873 0.000000 28 C 2.416960 1.405006 0.000000 29 C 2.797789 2.434252 1.405904 0.000000 30 C 2.423013 2.797096 2.416451 1.387788 0.000000 31 C 3.726389 2.457313 1.432799 2.458830 3.726300 32 H 12.537476 13.791663 14.021141 13.024106 11.692952 33 H 9.515644 10.869149 11.435517 10.747978 9.378717 34 H 9.032540 10.317450 10.700047 9.870553 8.521928 35 H 11.302317 12.337322 12.257861 11.119204 9.965813 36 H 6.271309 7.347282 7.339264 6.243515 4.940352 37 H 2.888734 4.225131 5.278842 5.317564 4.327455 38 H 1.083849 2.130929 3.390935 3.881506 3.413513 39 H 2.149201 1.083944 2.161479 3.416339 3.881033 40 H 3.881909 3.416086 2.161993 1.084129 2.149124 41 H 3.402159 3.880260 3.400741 2.146172 1.083202 42 H 8.304525 9.457267 9.570352 8.548993 7.259527 43 H 7.676736 8.928872 9.290187 8.479043 7.152126 31 32 33 34 35 31 C 0.000000 32 H 15.383889 0.000000 33 H 12.855917 4.172085 0.000000 34 H 12.089807 5.300670 3.922561 0.000000 35 H 13.471440 6.238815 7.399633 4.269483 0.000000 36 H 8.660019 6.851452 5.457150 4.524066 5.862676 37 H 6.613375 10.726163 7.218532 7.073938 10.205210 38 H 4.586313 12.531547 9.241772 8.945013 11.575003 39 H 2.679937 14.670116 11.580619 11.128059 13.302897 40 H 2.681377 13.371216 11.379779 10.385979 11.241377 41 H 4.602139 10.956341 8.960956 7.973672 9.106900 42 H 10.896236 4.603816 3.842351 4.549591 6.150318 43 H 10.667168 5.145428 2.774145 4.544777 7.263957 36 37 38 39 40 36 H 0.000000 37 H 5.549157 0.000000 38 H 6.625968 2.215032 0.000000 39 H 8.347283 4.664379 2.451774 0.000000 40 H 6.566651 6.342628 4.965592 4.311539 0.000000 41 H 4.134278 4.814777 4.308500 4.964202 2.477369 42 H 2.688873 7.067018 8.477498 10.388477 8.886892 43 H 3.310027 6.006053 7.640544 9.749264 9.011300 41 42 43 41 H 0.000000 42 H 6.525075 0.000000 43 H 6.646108 1.781524 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099624 0.0578094 0.0546211 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 2787.7251552062 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-59935.chk" B after Tr= 0.000275 -0.000155 0.000084 Rot= 1.000000 0.000003 -0.000001 -0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3065. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2043 744. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3065. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1720 222. Error on total polarization charges = 0.01041 SCF Done: E(RB3LYP) = -1754.75209946 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 -0.000000626 0.000001298 -0.000001188 2 9 -0.000001329 0.000001597 -0.000000377 3 9 -0.000001519 -0.000001106 -0.000001840 4 8 -0.000000996 0.000001185 0.000000680 5 1 -0.000001178 0.000000546 -0.000000685 6 7 -0.000001485 0.000000092 -0.000001285 7 7 -0.000000466 0.000000287 0.000000697 8 7 0.000000426 -0.000000772 -0.000001405 9 7 -0.000000112 0.000000815 0.000001585 10 7 0.000001701 -0.000000641 0.000000376 11 6 -0.000000239 -0.000002254 -0.000000168 12 6 -0.000002177 -0.000000474 0.000000732 13 6 0.000001124 0.000000022 -0.000000164 14 6 -0.000001896 -0.000002431 0.000000465 15 6 -0.000001385 0.000002824 -0.000002520 16 6 -0.000000147 -0.000000306 0.000001089 17 6 0.000001033 0.000003103 0.000001901 18 6 -0.000000358 0.000001499 -0.000000150 19 6 -0.000000157 0.000001278 -0.000000495 20 6 0.000005078 0.000001050 0.000004298 21 6 0.000000860 0.000000491 0.000000135 22 6 -0.000000004 -0.000003078 -0.000001404 23 6 -0.000001543 -0.000001067 0.000000605 24 6 0.000000502 0.000000174 -0.000001170 25 6 0.000000383 -0.000000261 -0.000000420 26 6 -0.000000439 -0.000000540 0.000001175 27 6 0.000000537 -0.000001409 -0.000000663 28 6 0.000001009 -0.000000162 0.000000093 29 6 0.000001349 -0.000000522 0.000000379 30 6 0.000000948 0.000000226 0.000000536 31 6 0.000001380 -0.000000399 0.000000546 32 1 -0.000000529 -0.000000381 -0.000000097 33 1 -0.000001304 -0.000000886 -0.000001258 34 1 -0.000001011 0.000001393 -0.000000819 35 1 0.000001404 0.000002705 0.000000897 36 1 0.000000518 -0.000000291 0.000000642 37 1 -0.000001138 -0.000000030 -0.000000605 38 1 -0.000000649 -0.000000315 -0.000000392 39 1 0.000000020 -0.000000626 -0.000000109 40 1 0.000001925 -0.000000246 0.000000582 41 1 0.000001232 -0.000000267 0.000000604 42 1 -0.000000264 -0.000001008 -0.000000129 43 1 -0.000000478 -0.000001113 -0.000000674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005078 RMS 0.000001238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003583 RMS 0.000000450 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=-3.99D-10 R= 1.20D+00 Trust test= 1.20D+00 RLast= 6.37D-04 DXMaxT set to 1.35D-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 --- 0.00043 0.00283 0.00297 0.00722 0.00976 Eigenvalues --- 0.01180 0.01483 0.01495 0.01604 0.01733 Eigenvalues --- 0.01753 0.01769 0.01951 0.02016 0.02018 Eigenvalues --- 0.02061 0.02083 0.02088 0.02097 0.02127 Eigenvalues --- 0.02130 0.02159 0.02163 0.02166 0.02240 Eigenvalues --- 0.02276 0.02309 0.02365 0.02413 0.02457 Eigenvalues --- 0.02499 0.03665 0.04028 0.04761 0.05007 Eigenvalues --- 0.05481 0.06483 0.06798 0.07067 0.07446 Eigenvalues --- 0.07876 0.08264 0.09463 0.12242 0.12960 Eigenvalues --- 0.14716 0.15774 0.15890 0.15979 0.16000 Eigenvalues --- 0.16002 0.16007 0.16017 0.16059 0.16129 Eigenvalues --- 0.16399 0.17443 0.19361 0.21377 0.22036 Eigenvalues --- 0.22554 0.22929 0.23197 0.23719 0.23877 Eigenvalues --- 0.23962 0.24062 0.24217 0.24878 0.24972 Eigenvalues --- 0.25030 0.25177 0.25459 0.25784 0.25803 Eigenvalues --- 0.26591 0.28221 0.31221 0.33130 0.33819 Eigenvalues --- 0.34415 0.34700 0.35025 0.35167 0.35303 Eigenvalues --- 0.35384 0.35401 0.35506 0.35582 0.35756 Eigenvalues --- 0.35917 0.36008 0.36328 0.37835 0.38760 Eigenvalues --- 0.39049 0.39696 0.40925 0.41306 0.41893 Eigenvalues --- 0.42460 0.42674 0.44653 0.44793 0.45050 Eigenvalues --- 0.45745 0.46088 0.46127 0.46763 0.47688 Eigenvalues --- 0.48389 0.49568 0.50565 0.50592 0.51161 Eigenvalues --- 0.52712 0.53243 0.53960 0.54870 0.58048 Eigenvalues --- 0.58865 0.65239 1.26121 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.66022852D-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: 0.83434 0.16566 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008448 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 3.38082 -0.00000 0.00000 -0.00001 -0.00001 3.38081 R2 3.20005 0.00000 0.00000 0.00000 0.00000 3.20006 R3 2.56550 0.00000 -0.00000 0.00000 0.00000 2.56551 R4 2.61889 -0.00000 0.00000 -0.00001 -0.00001 2.61888 R5 1.83169 0.00000 -0.00000 0.00000 0.00000 1.83169 R6 2.68136 -0.00000 -0.00000 0.00000 -0.00000 2.68136 R7 2.57928 -0.00000 0.00000 -0.00000 -0.00000 2.57927 R8 2.50311 0.00000 -0.00000 0.00000 0.00000 2.50311 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 2.55463 -0.00000 0.00000 -0.00000 -0.00000 2.55463 R12 2.73978 -0.00000 -0.00000 0.00000 0.00000 2.73978 R13 2.54526 0.00000 -0.00000 0.00000 0.00000 2.54527 R14 2.53648 -0.00000 0.00000 -0.00000 -0.00000 2.53648 R15 2.19940 -0.00000 0.00000 -0.00000 -0.00000 2.19940 R16 2.04375 -0.00000 -0.00000 0.00000 0.00000 2.04375 R17 2.04035 -0.00000 -0.00000 -0.00000 -0.00000 2.04035 R18 2.94794 0.00000 -0.00000 0.00001 0.00001 2.94794 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 2.96815 0.00000 0.00000 -0.00000 0.00000 2.96815 R22 2.80833 -0.00000 0.00000 -0.00000 -0.00000 2.80833 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 2.62670 R26 2.04579 -0.00000 -0.00000 0.00000 -0.00000 2.04579 R27 2.64246 -0.00000 0.00000 -0.00000 -0.00000 2.64246 R28 2.62420 -0.00000 -0.00000 0.00000 -0.00000 2.62420 R29 2.05904 -0.00000 -0.00000 -0.00000 -0.00000 2.05904 R30 2.59130 0.00000 -0.00000 0.00001 0.00001 2.59130 R31 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61180 R32 2.04862 -0.00000 -0.00000 0.00000 0.00000 2.04862 R33 2.66259 0.00000 -0.00000 0.00000 0.00000 2.66260 R34 2.04247 -0.00000 -0.00000 0.00000 -0.00000 2.04247 R35 2.78839 0.00000 0.00000 -0.00000 -0.00000 2.78839 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 1.90966 0.00000 0.00000 -0.00000 -0.00000 1.90966 A3 1.78924 -0.00000 0.00000 -0.00000 -0.00000 1.78924 A4 1.78549 -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 -0.00000 -0.00000 2.11333 A7 2.25802 -0.00000 -0.00000 0.00000 0.00000 2.25802 A8 1.96367 -0.00000 -0.00000 -0.00000 -0.00000 1.96367 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 2.12174 -0.00000 -0.00000 -0.00000 -0.00000 2.12174 A12 1.92759 -0.00000 -0.00000 -0.00000 -0.00000 1.92759 A13 2.21430 -0.00000 0.00000 -0.00000 -0.00000 2.21429 A14 2.14130 0.00000 -0.00000 0.00001 0.00001 2.14130 A15 1.96608 -0.00000 0.00000 -0.00000 -0.00000 1.96608 A16 1.87673 0.00000 0.00000 -0.00000 -0.00000 1.87672 A17 1.90431 -0.00000 -0.00000 0.00000 0.00000 1.90431 A18 1.91816 -0.00000 0.00000 -0.00001 -0.00000 1.91815 A19 1.88414 0.00000 -0.00000 0.00000 0.00000 1.88415 A20 1.91423 0.00000 -0.00000 0.00000 0.00000 1.91424 A21 1.83067 0.00000 -0.00000 0.00000 0.00000 1.83067 A22 1.95405 -0.00000 -0.00000 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0.00000 0.00000 3.13672 D77 -3.13169 -0.00000 0.00001 0.00000 0.00001 -3.13168 D78 0.00125 -0.00000 0.00000 0.00000 0.00001 0.00126 D79 -3.09273 -0.00000 0.00005 0.00004 0.00008 -3.09265 D80 0.04900 -0.00000 0.00005 0.00003 0.00008 0.04909 D81 0.05800 0.00000 0.00005 0.00004 0.00009 0.05808 D82 -3.08345 0.00000 0.00005 0.00003 0.00008 -3.08337 D83 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D84 0.00632 -0.00000 0.00000 0.00000 0.00001 0.00633 D85 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D86 -3.13541 -0.00000 0.00001 0.00000 0.00001 -3.13541 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 3.13687 0.00000 -0.00000 -0.00000 -0.00001 3.13686 D94 -0.00337 0.00000 -0.00000 -0.00000 -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 3.13938 -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 0.00017 -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 0.000004 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000427 0.000006 NO RMS Displacement 0.000084 0.000004 NO Predicted change in Energy=-1.835344D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176633 5.334119 7.729651 2 9 0 -0.350208 7.448922 1.367098 3 9 0 2.902126 10.173460 4.808734 4 8 0 2.670557 5.922657 5.014223 5 1 0 1.722334 5.726705 4.969555 6 7 0 5.256589 6.050064 1.667717 7 7 0 4.960350 8.130375 2.528397 8 7 0 4.756770 7.180482 3.485747 9 7 0 1.853414 7.720876 8.754252 10 7 0 -0.050874 9.151640 15.999500 11 6 0 5.256058 7.399732 1.464425 12 6 0 4.935161 5.952636 2.949016 13 6 0 4.376898 7.547775 4.835857 14 6 0 2.858086 7.325576 5.114043 15 6 0 1.977218 8.111094 4.077674 16 6 0 1.169407 7.414398 3.168619 17 6 0 0.428573 8.137005 2.240677 18 6 0 0.421810 9.535159 2.219540 19 6 0 1.247717 10.223597 3.098364 20 6 0 2.010440 9.506318 3.983867 21 6 0 2.502245 7.840486 6.461912 22 6 0 2.169674 7.117864 7.592148 23 6 0 1.760422 5.492732 9.363420 24 6 0 1.630321 6.842893 9.744708 25 6 0 1.271646 7.317445 11.095043 26 6 0 1.089380 6.424436 12.164688 27 6 0 0.749373 6.891368 13.427754 28 6 0 0.586059 8.270392 13.641443 29 6 0 0.767832 9.172675 12.578707 30 6 0 1.107325 8.695567 11.320507 31 6 0 0.234714 8.756446 14.942682 32 1 0 5.485543 7.855294 0.510775 33 1 0 4.821677 5.044047 3.521166 34 1 0 1.137507 6.332880 3.132630 35 1 0 -0.267689 10.037232 1.541499 36 1 0 2.501572 8.917427 6.586170 37 1 0 1.622135 4.614123 9.977521 38 1 0 1.214518 5.357061 12.024042 39 1 0 0.611274 6.195777 14.247520 40 1 0 0.642147 10.236679 12.744346 41 1 0 1.247935 9.386050 10.497836 42 1 0 4.628700 8.596322 4.973026 43 1 0 4.941631 6.938213 5.544504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165152 0.000000 3 F 5.698887 5.463116 0.000000 4 O 2.822036 4.975543 4.262062 0.000000 5 H 2.824649 4.498795 4.603412 0.969289 0.000000 6 N 6.837086 5.786480 5.693143 4.231181 4.847438 7 N 6.528489 5.478596 3.689230 4.036892 4.713983 8 N 5.298763 5.535518 3.761372 2.875873 3.677358 9 N 2.617420 7.713622 4.762570 4.229555 4.279935 10 N 9.376868 14.734179 11.618845 11.768977 11.684782 11 C 7.280293 5.607326 4.941555 4.633317 5.250919 12 C 5.553963 5.716333 5.040550 3.065030 3.802089 13 C 4.256228 5.864094 3.011630 2.363138 3.221938 14 C 3.357333 4.934366 2.864541 1.418913 1.966520 15 C 4.592199 3.633539 2.375554 2.479334 2.558462 16 C 5.113225 2.357096 3.647562 2.808024 2.529309 17 C 6.406303 1.357608 4.106157 4.197903 3.863954 18 C 7.147690 2.382238 3.641884 5.090903 4.874246 19 C 6.798433 3.639981 2.380115 4.918646 4.893736 20 C 5.609435 4.080811 1.385853 3.786821 3.916639 21 C 2.827554 5.852088 2.887156 2.408776 2.702492 22 C 1.789050 6.723887 4.197684 2.885325 3.002238 23 C 1.693397 8.498389 6.630074 4.464158 4.400256 24 C 2.575909 8.629838 6.088843 4.930153 4.904735 25 C 4.009794 9.863094 7.094573 6.393650 6.344697 26 C 4.694727 10.941203 8.452886 7.340371 7.256542 27 C 6.077045 12.123505 9.470691 8.684288 8.593266 28 C 6.789765 12.337380 9.327517 9.180736 9.108409 29 C 6.342915 11.398312 8.119684 8.450112 8.407436 30 C 5.033586 10.136512 6.914381 7.064130 7.037540 31 C 8.216520 13.650943 10.574494 10.608393 10.528800 32 H 8.331709 5.912225 5.524526 5.651572 6.210745 33 H 4.979131 6.096870 5.626134 2.761972 3.488521 34 H 4.817666 2.564361 4.546785 2.461487 2.020832 35 H 8.147835 2.595491 4.554241 6.133746 5.855972 36 H 3.775344 6.125999 2.212994 3.386476 3.660787 37 H 2.424620 9.277155 7.698114 5.238872 5.131043 38 H 4.400907 10.972452 8.837782 7.181749 7.082394 39 H 6.758360 12.976907 10.495745 9.464092 9.356021 40 H 7.178920 11.755770 8.251390 9.081851 9.052847 41 H 4.994344 9.469789 5.976809 6.639952 6.646635 42 H 4.924792 6.253700 2.344230 3.314288 4.084321 43 H 3.872105 6.761295 3.894581 2.543684 3.487434 6 7 8 9 10 6 N 0.000000 7 N 2.270732 0.000000 8 N 2.198385 1.363914 0.000000 9 N 8.036927 6.970080 6.039756 0.000000 10 N 15.594516 14.409232 13.549646 7.626730 0.000000 11 C 1.364892 1.324129 2.093585 8.051254 15.572446 12 C 1.324589 2.218131 1.351854 6.806218 14.332107 13 C 3.613047 2.450349 1.449829 4.663878 12.116289 14 C 4.388270 3.428233 2.505475 3.796939 11.414452 15 C 4.561799 3.361503 2.990372 4.694463 12.137785 16 C 4.562803 3.910724 3.608942 5.635698 13.005329 17 C 5.290873 4.540906 4.604175 6.680569 13.804512 18 C 5.985439 4.761003 5.093100 6.931348 13.793397 19 C 5.961223 4.300010 4.660909 6.214463 13.010562 20 C 5.277094 3.565611 3.633176 5.095982 12.196321 21 C 5.811740 4.647457 3.791576 2.385396 9.960076 22 C 6.765214 5.869807 4.853815 1.346896 8.930321 23 C 8.470989 7.994639 6.809821 2.311788 7.791402 24 C 8.889104 8.051202 7.004516 1.342248 6.875984 25 C 10.313123 9.362415 8.370558 2.445509 5.400650 26 C 11.300096 10.523912 9.452268 3.727677 4.841859 27 C 12.622252 11.750041 10.723168 4.873255 3.516120 28 C 13.042769 11.943777 11.032720 5.078660 2.596674 29 C 12.204480 10.939485 10.127309 4.232335 3.517463 30 C 10.834732 9.615947 8.774816 2.844702 4.841735 31 C 14.448821 13.298048 12.417489 6.479912 1.163873 32 H 2.156337 2.102925 3.136389 9.009181 16.499485 33 H 2.153251 3.245033 2.137714 6.584922 14.011527 34 H 4.380958 4.267343 3.733924 5.834526 13.225505 35 H 6.814036 5.651767 6.098059 7.866918 14.486720 36 H 6.324798 4.809424 4.208981 2.559770 9.756055 37 H 9.182811 8.888034 7.652141 3.346908 7.723486 38 H 11.138764 10.577798 9.422043 4.085014 5.639531 39 H 13.410878 12.648913 11.574565 5.834795 3.499285 40 H 12.708757 11.289331 10.582633 4.870038 3.500516 41 H 10.255199 8.880918 8.145296 2.485859 5.657752 42 H 4.219329 2.510639 2.057427 4.771403 11.991243 43 H 3.989672 3.243224 2.081189 4.522403 11.795393 11 12 13 14 15 11 C 0.000000 12 C 2.097873 0.000000 13 C 3.487318 2.533041 0.000000 14 C 4.367548 3.299477 1.559984 0.000000 15 C 4.252751 3.831741 2.578883 1.570678 0.000000 16 C 4.427777 4.045477 3.617385 2.577635 1.401543 17 C 4.944769 5.057920 4.761452 3.849310 2.402817 18 C 5.338557 5.808352 5.141745 4.381307 2.810679 19 C 5.168246 5.644525 4.468857 3.880049 2.440059 20 C 4.617285 4.717369 3.187774 2.598353 1.398768 21 C 5.722990 4.671563 2.498812 1.486104 2.456313 22 C 6.866892 5.528504 3.557218 2.580322 3.657195 23 C 8.845917 7.171825 5.618539 4.756195 5.902706 24 C 9.056441 7.608939 5.668982 4.814919 5.817555 25 C 10.422625 9.035585 6.990926 6.187828 7.097266 26 C 11.524236 9.997061 8.110575 7.324750 8.308602 27 C 12.794134 11.322808 9.349358 8.587956 9.508908 28 C 13.070834 11.773473 9.614103 8.875321 9.665732 29 C 12.116714 10.975711 8.695826 7.968823 8.652002 30 C 10.771885 9.605095 7.352429 6.592589 7.318262 31 C 14.447075 13.183459 10.989381 10.272858 11.022759 32 H 1.081503 3.141345 4.475488 5.326745 5.009645 33 H 3.157233 1.079707 2.862672 3.405631 4.219884 34 H 4.569851 3.821058 3.856243 2.805679 2.181803 35 H 6.121612 6.762743 6.214692 5.466866 3.896383 36 H 6.010229 5.285947 2.907988 2.197327 2.686572 37 H 9.666323 7.884646 6.529298 5.703768 6.867538 38 H 11.489650 9.826189 8.152906 7.370512 8.444594 39 H 13.653975 12.100055 10.226790 9.473385 10.438392 40 H 12.512915 11.520915 9.150014 8.462057 9.022845 41 H 10.080328 9.075718 6.725152 5.985262 6.586034 42 H 3.759745 3.343592 1.087047 2.183976 2.840327 43 H 4.118119 2.776322 1.092094 2.162523 3.509271 16 17 18 19 20 16 C 0.000000 17 C 1.389990 0.000000 18 C 2.440754 1.398330 0.000000 19 C 2.811168 2.400101 1.388668 0.000000 20 C 2.397518 2.723239 2.374327 1.371259 0.000000 21 C 3.578237 4.712416 5.019745 4.308887 3.026148 22 C 4.544895 5.719119 6.145182 5.539827 4.330099 23 C 6.512884 7.713591 8.316738 7.867330 6.716471 24 C 6.616948 7.709047 8.083128 7.466554 6.358114 25 C 7.927676 8.932091 9.187766 8.508418 7.477019 26 C 9.050728 10.092351 10.441658 9.831425 8.790459 27 C 10.281042 11.260783 11.520460 10.865008 9.880043 28 C 10.523927 11.402634 11.492888 10.742873 9.839977 29 C 9.581365 10.395315 10.371281 9.550478 8.690608 30 C 8.252182 9.122281 9.165285 8.364103 7.436344 31 C 11.887107 12.718578 12.748324 11.977754 11.127046 32 H 5.087982 5.352089 5.602072 5.501240 5.183106 33 H 4.368287 5.523170 6.420526 6.307114 5.294243 34 H 1.082587 2.133784 3.405958 3.892428 3.399606 35 H 3.404706 2.141143 1.089599 2.180600 3.381850 36 H 3.964014 4.877467 4.875906 3.929761 2.712929 37 H 7.376154 8.584524 9.265185 8.884210 7.746498 38 H 9.091379 10.200982 10.687055 10.166219 9.082634 39 H 11.159686 12.164130 12.484378 11.871482 10.874738 40 H 9.996889 10.713604 10.550460 9.664981 8.896721 41 H 7.590190 8.391194 8.320751 7.446722 6.559548 42 H 4.076707 5.031676 5.114785 4.194452 2.943096 43 H 4.483443 5.720146 6.182904 5.515646 4.197932 21 22 23 24 25 21 C 0.000000 22 C 1.382107 0.000000 23 C 3.805392 2.438431 0.000000 24 C 3.540084 2.236073 1.408985 0.000000 25 C 4.822225 3.621679 2.562615 1.475552 0.000000 26 C 6.043429 4.749315 3.027452 2.514761 1.405284 27 C 7.245436 6.010229 4.415564 3.787248 2.428137 28 C 7.443269 6.358469 5.234119 4.279343 2.803977 29 C 6.496006 5.572538 4.986510 3.768730 2.428367 30 C 5.126686 4.185497 3.809839 2.487784 1.406078 31 C 8.826333 7.775563 6.641369 5.712123 4.236777 32 H 6.657050 7.853957 9.890782 10.057495 11.404952 33 H 4.674166 5.282683 6.610941 7.221709 8.668026 34 H 3.901218 4.644229 6.317960 6.650003 8.024175 35 H 6.058770 7.146594 9.270824 9.005492 10.051717 36 H 1.084085 2.088199 4.471125 3.878032 4.939899 37 H 4.852166 3.501217 1.080831 2.240911 2.946124 38 H 6.225989 4.863582 2.719434 2.752445 2.170117 39 H 8.179031 6.897307 5.066483 4.661817 3.410622 40 H 6.976437 6.213331 5.931798 4.635957 3.411509 41 H 4.500083 3.799644 4.087477 2.679752 2.153218 42 H 2.703679 3.884900 6.093838 5.902012 7.098199 43 H 2.757959 3.450923 5.176257 5.349353 6.664915 26 27 28 29 30 26 C 0.000000 27 C 1.388872 0.000000 28 C 2.416959 1.405006 0.000000 29 C 2.797789 2.434252 1.405903 0.000000 30 C 2.423014 2.797097 2.416451 1.387788 0.000000 31 C 3.726389 2.457315 1.432800 2.458829 3.726300 32 H 12.537435 13.791621 14.021116 13.024103 11.692953 33 H 9.515565 10.869073 11.435461 10.747943 9.378685 34 H 9.032650 10.317564 10.700149 9.870636 8.522002 35 H 11.302481 12.337501 12.258028 11.119340 9.965928 36 H 6.271296 7.347271 7.339259 6.243517 4.940353 37 H 2.888730 4.225123 5.278833 5.317555 4.327449 38 H 1.083850 2.130930 3.390935 3.881506 3.413513 39 H 2.149201 1.083944 2.161480 3.416339 3.881034 40 H 3.881908 3.416087 2.161993 1.084129 2.149124 41 H 3.402160 3.880261 3.400741 2.146172 1.083202 42 H 8.304449 9.457192 9.570299 8.548969 7.259507 43 H 7.676629 8.928766 9.290109 8.478999 7.152091 31 32 33 34 35 31 C 0.000000 32 H 15.383863 0.000000 33 H 12.855862 4.172083 0.000000 34 H 12.089915 5.300687 3.922393 0.000000 35 H 13.471620 6.238824 7.399502 4.269485 0.000000 36 H 8.660015 6.851469 5.457125 4.524101 5.862719 37 H 6.613365 10.726154 7.218478 7.074003 10.205293 38 H 4.586316 12.531486 9.241671 8.945130 11.575174 39 H 2.679939 14.670060 11.580530 11.128185 13.303095 40 H 2.681376 13.371227 11.379760 10.386053 11.241502 41 H 4.602139 10.956364 8.960946 7.973725 9.106982 42 H 10.896183 4.603801 3.842368 4.549577 6.150303 43 H 10.667090 5.145416 2.774194 4.544769 7.263952 36 37 38 39 40 36 H 0.000000 37 H 5.549152 0.000000 38 H 6.625946 2.215030 0.000000 39 H 8.347269 4.664372 2.451776 0.000000 40 H 6.566659 6.342619 4.965593 4.311540 0.000000 41 H 4.134289 4.814773 4.308500 4.964204 2.477368 42 H 2.688869 7.066987 8.477398 10.388387 8.886888 43 H 3.310022 6.006004 7.640408 9.749139 9.011279 41 42 43 41 H 0.000000 42 H 6.525088 0.000000 43 H 6.646111 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): 0.3099655 0.0578090 0.0546209 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 2787.7247095366 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-59935.chk" B after Tr= -0.000065 0.000032 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1129. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2341 1661. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1129. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3346 1787. Error on total polarization charges = 0.01041 SCF Done: E(RB3LYP) = -1754.75209946 A.U. after 5 cycles NFock= 5 Conv=0.94D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001004 0.000000384 -0.000000372 2 9 -0.000000998 0.000001935 -0.000000046 3 9 0.000000645 -0.000000162 0.000000102 4 8 -0.000002016 0.000000849 -0.000000029 5 1 -0.000000200 0.000000601 -0.000000525 6 7 -0.000001750 -0.000000128 -0.000000401 7 7 -0.000000193 -0.000000620 0.000000236 8 7 -0.000000757 -0.000000439 0.000000003 9 7 0.000000019 0.000000166 0.000000977 10 7 0.000001562 -0.000000391 0.000001064 11 6 -0.000000184 -0.000001194 -0.000001134 12 6 -0.000001079 -0.000000837 -0.000000475 13 6 0.000000482 -0.000000773 -0.000000909 14 6 0.000000194 -0.000001609 0.000000285 15 6 -0.000001053 0.000002052 -0.000001236 16 6 -0.000000412 0.000000965 0.000000153 17 6 0.000000164 0.000001258 0.000000578 18 6 0.000000436 0.000002668 0.000000615 19 6 0.000001157 0.000001133 0.000000706 20 6 0.000001259 0.000000297 0.000001054 21 6 -0.000000229 0.000000672 0.000000851 22 6 -0.000000046 -0.000001533 -0.000001226 23 6 -0.000001074 -0.000000084 0.000000247 24 6 0.000000379 -0.000000409 -0.000001446 25 6 0.000000090 -0.000000563 0.000000513 26 6 -0.000000115 -0.000000631 -0.000000008 27 6 0.000000299 -0.000001253 0.000000182 28 6 0.000000900 -0.000000058 0.000000733 29 6 0.000001387 -0.000000005 0.000000243 30 6 0.000001014 -0.000000138 0.000000417 31 6 0.000001581 -0.000000954 -0.000000540 32 1 -0.000000564 -0.000000309 -0.000000121 33 1 -0.000001462 -0.000000553 -0.000000827 34 1 -0.000000832 0.000001391 0.000000109 35 1 0.000000964 0.000002187 0.000000755 36 1 0.000000697 -0.000000296 0.000000073 37 1 -0.000001168 -0.000000113 -0.000000700 38 1 -0.000000720 -0.000000170 -0.000000227 39 1 0.000000012 -0.000000466 -0.000000264 40 1 0.000001971 -0.000000469 0.000000577 41 1 0.000001260 -0.000000290 0.000000522 42 1 0.000000151 -0.000001191 -0.000000035 43 1 -0.000000767 -0.000000919 -0.000000474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002668 RMS 0.000000875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000913 RMS 0.000000226 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= -1.29D-10 DEPred=-1.84D-10 R= 7.04D-01 Trust test= 7.04D-01 RLast= 2.71D-04 DXMaxT set to 1.35D-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 --- 0.00038 0.00292 0.00306 0.00682 0.00955 Eigenvalues --- 0.01183 0.01492 0.01499 0.01595 0.01734 Eigenvalues --- 0.01756 0.01772 0.01952 0.02014 0.02019 Eigenvalues --- 0.02030 0.02083 0.02087 0.02103 0.02127 Eigenvalues --- 0.02130 0.02159 0.02165 0.02169 0.02242 Eigenvalues --- 0.02276 0.02309 0.02383 0.02414 0.02454 Eigenvalues --- 0.02502 0.03679 0.04025 0.04745 0.05047 Eigenvalues --- 0.05490 0.06489 0.06812 0.07092 0.07500 Eigenvalues --- 0.07808 0.08264 0.09453 0.11806 0.12851 Eigenvalues --- 0.14547 0.15781 0.15882 0.15980 0.16000 Eigenvalues --- 0.16004 0.16007 0.16024 0.16084 0.16128 Eigenvalues --- 0.16348 0.17447 0.19292 0.20426 0.22038 Eigenvalues --- 0.22505 0.22913 0.23102 0.23704 0.23803 Eigenvalues --- 0.23978 0.24084 0.24230 0.24897 0.24970 Eigenvalues --- 0.25018 0.25191 0.25358 0.25788 0.25837 Eigenvalues --- 0.26561 0.28285 0.31293 0.33122 0.33896 Eigenvalues --- 0.34423 0.34668 0.35027 0.35190 0.35295 Eigenvalues --- 0.35382 0.35401 0.35514 0.35586 0.35775 Eigenvalues --- 0.35927 0.36027 0.36337 0.37388 0.38856 Eigenvalues --- 0.39089 0.39618 0.40921 0.41380 0.41890 Eigenvalues --- 0.42431 0.43008 0.44716 0.44790 0.45128 Eigenvalues --- 0.45804 0.46098 0.46134 0.46892 0.47573 Eigenvalues --- 0.48158 0.49326 0.50555 0.50617 0.51146 Eigenvalues --- 0.52597 0.53111 0.54009 0.54887 0.58735 Eigenvalues --- 0.59043 0.65750 1.26489 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.97041882D-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= 3.78620585D-04 Quartic linear search produced a step of -0.17140. Iteration 1 RMS(Cart)= 0.00020639 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 3.38081 -0.00000 0.00000 -0.00001 -0.00001 3.38081 R2 3.20006 0.00000 -0.00000 0.00000 0.00000 3.20006 R3 2.56551 0.00000 -0.00000 0.00000 0.00000 2.56551 R4 2.61888 -0.00000 0.00000 -0.00001 -0.00001 2.61888 R5 1.83169 -0.00000 -0.00000 0.00000 0.00000 1.83169 R6 2.68136 -0.00000 0.00000 -0.00000 -0.00000 2.68135 R7 2.57927 -0.00000 0.00000 -0.00000 -0.00000 2.57927 R8 2.50311 -0.00000 -0.00000 0.00000 0.00000 2.50311 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 2.55463 -0.00000 0.00000 -0.00000 -0.00000 2.55463 R12 2.73978 -0.00000 -0.00000 0.00000 0.00000 2.73978 R13 2.54527 0.00000 -0.00000 0.00000 0.00000 2.54527 R14 2.53648 -0.00000 0.00000 0.00000 0.00000 2.53648 R15 2.19940 0.00000 0.00000 -0.00000 -0.00000 2.19940 R16 2.04375 -0.00000 -0.00000 -0.00000 -0.00000 2.04375 R17 2.04035 -0.00000 0.00000 -0.00000 -0.00000 2.04035 R18 2.94794 0.00000 -0.00000 0.00000 0.00000 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 2.96815 0.00000 -0.00000 0.00000 0.00000 2.96815 R22 2.80833 0.00000 0.00000 -0.00000 -0.00000 2.80833 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 2.62670 R26 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R27 2.64246 0.00000 0.00000 -0.00000 0.00000 2.64246 R28 2.62420 0.00000 0.00000 -0.00000 -0.00000 2.62420 R29 2.05904 -0.00000 0.00000 -0.00000 -0.00000 2.05904 R30 2.59130 -0.00000 -0.00000 0.00000 0.00000 2.59131 R31 2.61180 -0.00000 0.00000 0.00000 0.00000 2.61181 R32 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R33 2.66260 -0.00000 -0.00000 0.00000 0.00000 2.66260 R34 2.04247 -0.00000 0.00000 -0.00000 -0.00000 2.04247 R35 2.78839 0.00000 0.00000 0.00000 0.00000 2.78839 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 1.90966 0.00000 0.00000 0.00000 0.00000 1.90966 A3 1.78924 0.00000 0.00000 -0.00000 -0.00000 1.78924 A4 1.78549 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 2.11333 A7 2.25802 0.00000 -0.00000 0.00000 -0.00000 2.25802 A8 1.96367 -0.00000 0.00000 0.00000 0.00000 1.96367 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 2.12174 -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 0.00000 0.00000 2.14130 A15 1.96608 0.00000 0.00000 -0.00000 -0.00000 1.96608 A16 1.87672 0.00000 0.00000 -0.00000 -0.00000 1.87672 A17 1.90431 0.00000 -0.00000 0.00000 0.00000 1.90431 A18 1.91815 -0.00000 0.00000 -0.00000 -0.00000 1.91815 A19 1.88415 -0.00000 -0.00000 0.00000 0.00000 1.88415 A20 1.91424 0.00000 -0.00000 0.00000 0.00000 1.91424 A21 1.83067 0.00000 -0.00000 0.00000 0.00000 1.83067 A22 1.95405 0.00000 -0.00000 0.00000 0.00000 1.95405 A23 1.95491 -0.00000 0.00000 -0.00000 0.00000 1.95491 A24 1.93598 -0.00000 0.00000 -0.00000 -0.00000 1.93598 A25 1.92358 0.00000 0.00000 -0.00000 0.00000 1.92358 A26 1.86594 -0.00000 -0.00000 0.00000 -0.00000 1.86594 A27 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A28 2.12913 -0.00000 0.00000 -0.00000 -0.00000 2.12913 A29 2.05559 0.00000 -0.00000 0.00000 0.00000 2.05559 A30 2.07348 -0.00000 0.00000 -0.00000 -0.00000 2.07348 A31 2.13548 -0.00000 -0.00000 0.00000 0.00000 2.13548 A32 2.07311 0.00000 0.00000 -0.00000 -0.00000 2.07311 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 2.07516 0.00000 0.00000 -0.00000 -0.00000 2.07516 A37 2.06371 0.00000 -0.00000 0.00000 0.00000 2.06371 A38 2.14330 -0.00000 0.00000 -0.00000 -0.00000 2.14329 A39 2.07164 -0.00000 -0.00000 0.00000 0.00000 2.07164 A40 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04378 A41 2.08339 -0.00000 0.00000 0.00000 0.00000 2.08339 A42 2.15538 -0.00000 0.00000 -0.00000 -0.00000 2.15538 A43 2.23719 -0.00000 0.00000 -0.00000 -0.00000 2.23719 A44 2.03567 0.00000 -0.00000 0.00000 0.00000 2.03567 A45 2.01033 0.00000 0.00000 -0.00000 -0.00000 2.01032 A46 1.96165 -0.00000 -0.00000 0.00000 0.00000 1.96165 A47 2.19347 0.00000 -0.00000 0.00000 0.00000 2.19347 A48 2.12703 -0.00000 0.00000 -0.00000 -0.00000 2.12702 A49 1.95361 -0.00000 0.00000 -0.00000 -0.00000 1.95361 A50 2.09841 -0.00000 -0.00000 -0.00001 -0.00001 2.09841 A51 2.23115 0.00000 0.00000 0.00001 0.00001 2.23115 A52 1.99519 0.00000 -0.00000 -0.00000 -0.00000 1.99519 A53 2.10055 0.00000 -0.00000 -0.00000 -0.00000 2.10054 A54 2.18741 -0.00000 0.00000 0.00001 0.00001 2.18742 A55 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A56 2.08330 -0.00000 -0.00000 -0.00000 -0.00000 2.08330 A57 2.07787 -0.00000 -0.00000 -0.00000 -0.00000 2.07787 A58 2.10636 0.00000 -0.00000 0.00000 0.00000 2.10636 A59 2.10838 0.00000 0.00000 0.00000 0.00000 2.10838 A60 2.06844 -0.00000 -0.00000 -0.00000 -0.00000 2.06844 A61 2.09064 -0.00000 0.00000 0.00000 0.00000 2.09064 A62 2.09812 0.00000 -0.00000 -0.00000 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0.00003 0.00002 0.76830 D26 0.01026 -0.00000 -0.00000 -0.00001 -0.00001 0.01025 D27 -3.08490 -0.00000 -0.00000 -0.00002 -0.00002 -3.08492 D28 -0.00914 0.00000 0.00000 0.00001 0.00001 -0.00913 D29 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D30 1.13028 0.00000 -0.00000 0.00000 0.00000 1.13028 D31 -0.98258 0.00000 -0.00000 0.00000 0.00000 -0.98258 D32 -3.04564 0.00000 0.00000 0.00000 0.00000 -3.04564 D33 -3.06067 0.00000 -0.00000 -0.00000 -0.00000 -3.06067 D34 1.10966 0.00000 -0.00000 -0.00000 -0.00000 1.10966 D35 -0.95340 0.00000 0.00000 -0.00000 0.00000 -0.95340 D36 -0.97347 -0.00000 -0.00000 0.00000 0.00000 -0.97347 D37 -3.08633 -0.00000 -0.00000 0.00000 -0.00000 -3.08633 D38 1.13380 -0.00000 0.00000 0.00000 0.00000 1.13380 D39 -0.03738 0.00000 0.00000 0.00000 0.00000 -0.03738 D40 -3.12847 -0.00000 0.00000 -0.00000 -0.00000 -3.12847 D41 2.00105 -0.00000 0.00000 0.00000 0.00000 2.00105 D42 -1.09005 -0.00000 0.00000 -0.00000 0.00000 -1.09005 D43 -2.18444 0.00000 0.00000 0.00000 0.00000 -2.18443 D44 1.00766 0.00000 0.00000 -0.00000 0.00000 1.00766 D45 0.12742 -0.00000 -0.00000 -0.00002 -0.00002 0.12740 D46 -3.01580 0.00000 -0.00000 -0.00001 -0.00001 -3.01581 D47 -1.90361 -0.00000 -0.00001 -0.00002 -0.00003 -1.90364 D48 1.23634 -0.00000 -0.00000 -0.00001 -0.00001 1.23633 D49 2.27394 -0.00000 -0.00001 -0.00002 -0.00003 2.27392 D50 -0.86929 0.00000 -0.00000 -0.00001 -0.00001 -0.86930 D51 -3.11223 0.00000 0.00000 -0.00000 -0.00000 -3.11223 D52 -0.02213 0.00000 0.00000 -0.00001 -0.00001 -0.02214 D53 -0.01905 0.00000 0.00000 -0.00000 0.00000 -0.01905 D54 3.07105 0.00000 0.00000 -0.00000 -0.00000 3.07105 D55 0.04798 -0.00000 0.00000 0.00000 0.00000 0.04798 D56 -3.13256 -0.00000 -0.00000 0.00000 0.00000 -3.13256 D57 -3.04427 -0.00000 0.00000 -0.00000 -0.00000 -3.04427 D58 0.05837 -0.00000 0.00000 -0.00000 -0.00000 0.05837 D59 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D60 -0.04556 0.00000 -0.00000 0.00000 0.00000 -0.04556 D61 0.05053 0.00000 -0.00000 0.00001 0.00000 0.05053 D62 -3.13753 0.00000 -0.00000 0.00001 0.00000 -3.13752 D63 -3.11542 -0.00000 0.00000 -0.00000 -0.00000 -3.11542 D64 0.07332 -0.00000 0.00000 -0.00000 -0.00000 0.07332 D65 0.07329 -0.00000 0.00000 -0.00000 -0.00000 0.07329 D66 -3.02115 -0.00000 0.00000 -0.00000 -0.00000 -3.02115 D67 -0.03429 0.00000 -0.00000 0.00000 0.00000 -0.03429 D68 3.05789 0.00000 -0.00000 0.00000 0.00000 3.05789 D69 3.07057 0.00000 -0.00000 0.00000 0.00000 3.07057 D70 -0.03124 0.00000 0.00000 -0.00000 -0.00000 -0.03124 D71 0.06479 -0.00000 0.00000 0.00001 0.00002 0.06481 D72 -3.12965 0.00000 0.00000 0.00002 0.00003 -3.12962 D73 -3.07518 -0.00000 0.00000 -0.00000 0.00000 -3.07518 D74 0.01356 -0.00000 0.00000 0.00001 0.00002 0.01357 D75 0.00378 0.00000 -0.00000 -0.00001 -0.00001 0.00377 D76 3.13672 0.00000 -0.00000 0.00000 -0.00000 3.13672 D77 -3.13168 0.00000 -0.00000 -0.00003 -0.00004 -3.13172 D78 0.00126 -0.00000 -0.00000 -0.00002 -0.00003 0.00123 D79 -3.09265 -0.00000 -0.00001 -0.00031 -0.00033 -3.09297 D80 0.04909 -0.00000 -0.00001 -0.00030 -0.00032 0.04877 D81 0.05808 -0.00000 -0.00002 -0.00032 -0.00034 0.05775 D82 -3.08337 -0.00000 -0.00001 -0.00031 -0.00033 -3.08370 D83 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D84 0.00633 -0.00000 -0.00000 -0.00002 -0.00003 0.00630 D85 0.00202 0.00000 -0.00000 -0.00001 -0.00001 0.00201 D86 -3.13541 -0.00000 -0.00000 -0.00003 -0.00004 -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 0.00001 0.00001 -0.00187 D90 3.14085 -0.00000 0.00000 0.00001 0.00001 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 3.13686 0.00000 0.00000 0.00003 0.00003 3.13689 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 0.00100 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 0.001287 0.000006 NO RMS Displacement 0.000206 0.000004 NO Predicted change in Energy=-7.532978D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176765 5.334113 7.729678 2 9 0 -0.350257 7.448769 1.367183 3 9 0 2.902047 10.173464 4.808721 4 8 0 2.670658 5.922652 5.014243 5 1 0 1.722442 5.726661 4.969584 6 7 0 5.256586 6.050153 1.667669 7 7 0 4.960313 8.130456 2.528357 8 7 0 4.756785 7.180557 3.485712 9 7 0 1.853459 7.720865 8.754260 10 7 0 -0.050960 9.151679 15.999457 11 6 0 5.256013 7.399820 1.464378 12 6 0 4.935196 5.952716 2.948978 13 6 0 4.376929 7.547840 4.835830 14 6 0 2.858132 7.325578 5.114052 15 6 0 1.977209 8.111056 4.077695 16 6 0 1.169404 7.414319 3.168666 17 6 0 0.428519 8.136891 2.240737 18 6 0 0.421697 9.535044 2.219590 19 6 0 1.247596 10.223521 3.098391 20 6 0 2.010373 9.506280 3.983881 21 6 0 2.502296 7.840482 6.461923 22 6 0 2.169750 7.117854 7.592163 23 6 0 1.760526 5.492722 9.363442 24 6 0 1.630371 6.842881 9.744717 25 6 0 1.271662 7.317440 11.095042 26 6 0 1.089020 6.424414 12.164608 27 6 0 0.748987 6.891356 13.427663 28 6 0 0.586021 8.270410 13.641421 29 6 0 0.768165 9.172712 12.578764 30 6 0 1.107680 8.695592 11.320575 31 6 0 0.234650 8.756476 14.942649 32 1 0 5.485460 7.855389 0.510722 33 1 0 4.821753 5.044124 3.521129 34 1 0 1.137549 6.332800 3.132681 35 1 0 -0.267838 10.037086 1.541564 36 1 0 2.501589 8.917423 6.586179 37 1 0 1.622286 4.614109 9.977547 38 1 0 1.213857 5.357012 12.023906 39 1 0 0.610593 6.195748 14.247366 40 1 0 0.642749 10.236739 12.744456 41 1 0 1.248573 9.386091 10.497966 42 1 0 4.628688 8.596399 4.972987 43 1 0 4.941704 6.938306 5.544467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165121 0.000000 3 F 5.698890 5.463116 0.000000 4 O 2.822038 4.975542 4.262064 0.000000 5 H 2.824646 4.498781 4.603413 0.969289 0.000000 6 N 6.837102 5.786459 5.693132 4.231174 4.847418 7 N 6.528508 5.478611 3.689227 4.036898 4.713982 8 N 5.298784 5.535520 3.761369 2.875875 3.677353 9 N 2.617418 7.713580 4.762569 4.229552 4.279929 10 N 9.376877 14.734074 11.618816 11.768974 11.684769 11 C 7.280309 5.607327 4.941547 4.633317 5.250910 12 C 5.553982 5.716315 5.040541 3.065021 3.802070 13 C 4.256251 5.864096 3.011630 2.363140 3.221938 14 C 3.357335 4.934366 2.864544 1.418912 1.966520 15 C 4.592190 3.633539 2.375553 2.479336 2.558459 16 C 5.113205 2.357096 3.647562 2.808023 2.529298 17 C 6.406278 1.357608 4.106156 4.197902 3.863942 18 C 7.147667 2.382238 3.641883 5.090902 4.874237 19 C 6.798418 3.639982 2.380114 4.918645 4.893730 20 C 5.609426 4.080813 1.385849 3.786821 3.916636 21 C 2.827554 5.852083 2.887159 2.408775 2.702497 22 C 1.789047 6.723862 4.197686 2.885323 3.002237 23 C 1.693398 8.498335 6.630076 4.464159 4.400247 24 C 2.575910 8.629778 6.088843 4.930153 4.904725 25 C 4.009797 9.863018 7.094566 6.393649 6.344685 26 C 4.694736 10.940988 8.452900 7.340372 7.256477 27 C 6.077054 12.123293 9.470695 8.684287 8.593208 28 C 6.789773 12.337287 9.327496 9.180734 9.108396 29 C 6.342920 11.398351 8.119639 8.450110 8.407470 30 C 5.033589 10.136575 6.914340 7.064129 7.037583 31 C 8.216528 13.650843 10.574468 10.608391 10.528787 32 H 8.331724 5.912230 5.524517 5.651574 6.210736 33 H 4.979151 6.096843 5.626127 2.761958 3.488496 34 H 4.817648 2.564359 4.546786 2.461488 2.020821 35 H 8.147810 2.595494 4.554238 6.133746 5.855963 36 H 3.775342 6.126002 2.212999 3.386476 3.660794 37 H 2.424617 9.277101 7.698116 5.238869 5.131033 38 H 4.400922 10.972131 8.837822 7.181754 7.082285 39 H 6.758370 12.976610 10.495761 9.464090 9.355933 40 H 7.178923 11.755900 8.251323 9.081848 9.052910 41 H 4.994345 9.469988 5.976742 6.639951 6.646728 42 H 4.924813 6.253701 2.344229 3.314288 4.084321 43 H 3.872141 6.761297 3.894583 2.543686 3.487438 6 7 8 9 10 6 N 0.000000 7 N 2.270732 0.000000 8 N 2.198385 1.363914 0.000000 9 N 8.036935 6.970091 6.039771 0.000000 10 N 15.594539 14.409243 13.549670 7.626724 0.000000 11 C 1.364892 1.324130 2.093584 8.051262 15.572459 12 C 1.324589 2.218131 1.351854 6.806229 14.332136 13 C 3.613047 2.450349 1.449830 4.663897 12.116314 14 C 4.388262 3.428237 2.505475 3.796938 11.414443 15 C 4.561782 3.361507 2.990370 4.694446 12.137742 16 C 4.562784 3.910733 3.608942 5.635669 13.005265 17 C 5.290852 4.540917 4.604175 6.680532 13.804422 18 C 5.985418 4.761012 5.093099 6.931312 13.793299 19 C 5.961205 4.300014 4.660907 6.214436 13.010481 20 C 5.277078 3.565612 3.633172 5.095964 12.196266 21 C 5.811735 4.647459 3.791577 2.385394 9.960066 22 C 6.765218 5.869816 4.853826 1.346897 8.930319 23 C 8.471014 7.994665 6.809851 2.311787 7.791415 24 C 8.889126 8.051224 7.004544 1.342248 6.875987 25 C 10.313147 9.362437 8.370587 2.445506 5.400652 26 C 11.300194 10.524011 9.452380 3.727684 4.841859 27 C 12.622342 11.750128 10.723267 4.873257 3.516121 28 C 13.042793 11.943794 11.032746 5.078656 2.596674 29 C 12.204438 10.939428 10.127259 4.232323 3.517463 30 C 10.834683 9.615885 8.774758 2.844688 4.841736 31 C 14.448845 13.298062 12.417513 6.479907 1.163873 32 H 2.156337 2.102925 3.136388 9.009187 16.499492 33 H 2.153250 3.245034 2.137715 6.584935 14.011567 34 H 4.380938 4.267353 3.733925 5.834501 13.225451 35 H 6.814016 5.651776 6.098058 7.866878 14.486603 36 H 6.324791 4.809424 4.208979 2.559765 9.756034 37 H 9.182833 8.888057 7.652167 3.346909 7.723516 38 H 11.138929 10.577967 9.422230 4.085031 5.639527 39 H 13.411011 12.649044 11.574711 5.834801 3.499286 40 H 12.708666 11.289219 10.582527 4.870021 3.500517 41 H 10.255086 8.880782 8.145160 2.485835 5.657751 42 H 4.219330 2.510636 2.057426 4.771423 11.991267 43 H 3.989678 3.243222 2.081190 4.522436 11.795445 11 12 13 14 15 11 C 0.000000 12 C 2.097872 0.000000 13 C 3.487318 2.533041 0.000000 14 C 4.367546 3.299468 1.559985 0.000000 15 C 4.252744 3.831725 2.578883 1.570680 0.000000 16 C 4.427774 4.045458 3.617386 2.577635 1.401544 17 C 4.944766 5.057901 4.761453 3.849310 2.402816 18 C 5.338552 5.808334 5.141746 4.381308 2.810678 19 C 5.168238 5.644509 4.468858 3.880050 2.440058 20 C 4.617277 4.717354 3.187773 2.598354 1.398768 21 C 5.722988 4.671557 2.498813 1.486103 2.456312 22 C 6.866897 5.528509 3.557232 2.580321 3.657186 23 C 8.845941 7.171853 5.618572 4.756198 5.902690 24 C 9.056461 7.608964 5.669014 4.814920 5.817534 25 C 10.422645 9.035614 6.990959 6.187827 7.097238 26 C 11.524329 9.997170 8.110698 7.324766 8.308538 27 C 12.794217 11.322907 9.349467 8.587967 9.508843 28 C 13.070850 11.773503 9.614132 8.875316 9.665695 29 C 12.116662 10.975669 8.695770 7.968802 8.651999 30 C 10.771829 9.605045 7.352363 6.592568 7.318270 31 C 14.447090 13.183488 10.989408 10.272851 11.022718 32 H 1.081503 3.141345 4.475488 5.326744 5.009639 33 H 3.157232 1.079707 2.862674 3.405620 4.219866 34 H 4.569848 3.821038 3.856245 2.805681 2.181805 35 H 6.121607 6.762726 6.214693 5.466867 3.896382 36 H 6.010226 5.285940 2.907985 2.197328 2.686577 37 H 9.666344 7.884670 6.529325 5.703768 6.867522 38 H 11.489810 9.826370 8.153109 7.370549 8.444509 39 H 13.654101 12.100200 10.226947 9.473404 10.438307 40 H 12.512812 11.520822 9.149899 8.462024 9.022863 41 H 10.080206 9.075597 6.724995 5.985225 6.586084 42 H 3.759744 3.343594 1.087046 2.183976 2.840325 43 H 4.118120 2.776328 1.092094 2.162524 3.509272 16 17 18 19 20 16 C 0.000000 17 C 1.389990 0.000000 18 C 2.440755 1.398330 0.000000 19 C 2.811168 2.400101 1.388668 0.000000 20 C 2.397520 2.723241 2.374329 1.371260 0.000000 21 C 3.578233 4.712411 5.019742 4.308885 3.026146 22 C 4.544878 5.719098 6.145164 5.539813 4.330090 23 C 6.512850 7.713547 8.316697 7.867301 6.716454 24 C 6.616909 7.708997 8.083079 7.466518 6.358092 25 C 7.927628 8.932027 9.187701 8.508367 7.476986 26 C 9.050599 10.092178 10.441490 9.831310 8.790397 27 C 10.280917 11.260611 11.520290 10.864888 9.879976 28 C 10.523870 11.402554 11.492803 10.742803 9.839931 29 C 9.581383 10.395340 10.371297 9.550473 8.690591 30 C 8.252217 9.122327 9.165324 8.364117 7.436339 31 C 11.887045 12.718492 12.748231 11.977677 11.126994 32 H 5.087981 5.352089 5.602068 5.501233 5.183098 33 H 4.368262 5.523144 6.420503 6.307096 5.294227 34 H 1.082587 2.133783 3.405957 3.892428 3.399608 35 H 3.404708 2.141145 1.089599 2.180599 3.381851 36 H 3.964017 4.877470 4.875910 3.929766 2.712932 37 H 7.376120 8.584480 9.265144 8.884181 7.746482 38 H 9.091192 10.200730 10.686818 10.166065 9.082559 39 H 11.159515 12.163894 12.484148 11.871325 10.874655 40 H 9.996958 10.713700 10.550546 9.665019 8.896721 41 H 7.590309 8.391354 8.320902 7.446811 6.559580 42 H 4.076706 5.031676 5.114784 4.194451 2.943092 43 H 4.483444 5.720147 6.182905 5.515647 4.197931 21 22 23 24 25 21 C 0.000000 22 C 1.382108 0.000000 23 C 3.805393 2.438431 0.000000 24 C 3.540085 2.236074 1.408986 0.000000 25 C 4.822222 3.621679 2.562621 1.475553 0.000000 26 C 6.043444 4.749325 3.027457 2.514766 1.405285 27 C 7.245444 6.010235 4.415572 3.787251 2.428138 28 C 7.443262 6.358467 5.234130 4.279346 2.803979 29 C 6.495983 5.572529 4.986522 3.768731 2.428368 30 C 5.126662 4.185487 3.809849 2.487784 1.406078 31 C 8.826324 7.775561 6.641381 5.712126 4.236779 32 H 6.657048 7.853961 9.890803 10.057512 11.404969 33 H 4.674160 5.282689 6.610974 7.221738 8.668061 34 H 3.901216 4.644215 6.317928 6.649969 8.024132 35 H 6.058766 7.146573 9.270776 9.005436 10.051641 36 H 1.084085 2.088198 4.471123 3.878029 4.939890 37 H 4.852166 3.501215 1.080831 2.240915 2.946139 38 H 6.226023 4.863604 2.719436 2.752452 2.170118 39 H 8.179047 6.897316 5.066488 4.661821 3.410623 40 H 6.976402 6.213316 5.931811 4.635957 3.411510 41 H 4.500041 3.799625 4.087488 2.679751 2.153218 42 H 2.703680 3.884914 6.093871 5.902045 7.098233 43 H 2.757963 3.450946 5.176309 5.349405 6.664971 26 27 28 29 30 26 C 0.000000 27 C 1.388872 0.000000 28 C 2.416959 1.405006 0.000000 29 C 2.797788 2.434252 1.405903 0.000000 30 C 2.423013 2.797096 2.416451 1.387788 0.000000 31 C 3.726389 2.457316 1.432800 2.458830 3.726300 32 H 12.537521 13.791697 14.021127 13.024050 11.692896 33 H 9.515683 10.869181 11.435500 10.747911 9.378641 34 H 9.032522 10.317442 10.700100 9.870666 8.522047 35 H 11.302280 12.337297 12.257927 11.119363 9.965977 36 H 6.271309 7.347276 7.339242 6.243478 4.940313 37 H 2.888739 4.225139 5.278860 5.317585 4.327476 38 H 1.083849 2.130926 3.390933 3.881504 3.413512 39 H 2.149200 1.083944 2.161480 3.416339 3.881033 40 H 3.881907 3.416086 2.161993 1.084129 2.149124 41 H 3.402159 3.880260 3.400740 2.146170 1.083201 42 H 8.304588 9.457314 9.570328 8.548896 7.259422 43 H 7.676817 8.928934 9.290164 8.478935 7.152008 31 32 33 34 35 31 C 0.000000 32 H 15.383871 0.000000 33 H 12.855902 4.172082 0.000000 34 H 12.089863 5.300687 3.922364 0.000000 35 H 13.471509 6.238821 7.399480 4.269485 0.000000 36 H 8.659995 6.851466 5.457118 4.524105 5.862723 37 H 6.613394 10.726173 7.218506 7.073970 10.205247 38 H 4.586313 12.531636 9.241863 8.944936 11.574888 39 H 2.679940 14.670178 11.580685 11.128014 13.302816 40 H 2.681376 13.371123 11.379679 10.386134 11.241611 41 H 4.602138 10.956245 8.960834 7.973853 9.107164 42 H 10.896209 4.603799 3.842373 4.549578 6.150302 43 H 10.667143 5.145416 2.774205 4.544771 7.263953 36 37 38 39 40 36 H 0.000000 37 H 5.549149 0.000000 38 H 6.625983 2.215018 0.000000 39 H 8.347285 4.664382 2.451771 0.000000 40 H 6.566602 6.342653 4.965591 4.311540 0.000000 41 H 4.134220 4.814801 4.308501 4.964202 2.477366 42 H 2.688865 7.067015 8.477627 10.388566 8.886741 43 H 3.310019 6.006049 7.640711 9.749377 9.011133 41 42 43 41 H 0.000000 42 H 6.524889 0.000000 43 H 6.645902 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): 0.3099645 0.0578090 0.0546212 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 2787.7256454316 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-59935.chk" B after Tr= 0.000299 -0.000167 0.000092 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 4.00D-15 for 1787. 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 4.00D-15 for 1787. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3020 857. Error on total polarization charges = 0.01041 SCF Done: E(RB3LYP) = -1754.75209946 A.U. after 6 cycles NFock= 6 Conv=0.54D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001058 -0.000000041 -0.000000229 2 9 -0.000000719 0.000002189 0.000000144 3 9 0.000001741 0.000000437 0.000001067 4 8 -0.000002105 0.000000562 -0.000000147 5 1 -0.000000035 0.000000667 -0.000000390 6 7 -0.000001516 -0.000000231 -0.000000094 7 7 -0.000000140 -0.000001154 -0.000000085 8 7 -0.000000935 -0.000000404 0.000000503 9 7 0.000000259 -0.000000162 0.000000243 10 7 0.000001565 -0.000000358 0.000001167 11 6 -0.000000289 -0.000000430 -0.000001409 12 6 -0.000001056 -0.000000944 -0.000000874 13 6 0.000000057 -0.000001133 -0.000000928 14 6 0.000000651 -0.000000740 0.000000035 15 6 -0.000000828 0.000001168 -0.000000538 16 6 -0.000000366 0.000001707 -0.000000067 17 6 -0.000000187 0.000001036 0.000000120 18 6 0.000000730 0.000002805 0.000000990 19 6 0.000001363 0.000000869 0.000000800 20 6 -0.000000449 -0.000000156 -0.000000489 21 6 -0.000000500 0.000000253 0.000000821 22 6 -0.000000106 -0.000000315 -0.000001036 23 6 -0.000001009 0.000000021 0.000000067 24 6 0.000000111 -0.000000505 -0.000001015 25 6 0.000000063 -0.000000585 0.000000786 26 6 -0.000000010 -0.000000672 -0.000000327 27 6 0.000000213 -0.000000730 0.000000522 28 6 0.000000877 -0.000000162 0.000000902 29 6 0.000001295 -0.000000029 0.000000406 30 6 0.000000989 -0.000000206 0.000000342 31 6 0.000001623 -0.000001114 -0.000000929 32 1 -0.000000517 -0.000000342 -0.000000177 33 1 -0.000001594 -0.000000497 -0.000000627 34 1 -0.000000808 0.000001415 0.000000332 35 1 0.000000856 0.000001946 0.000000722 36 1 0.000000780 -0.000000289 -0.000000100 37 1 -0.000001186 -0.000000284 -0.000000551 38 1 -0.000000633 -0.000000259 -0.000000262 39 1 0.000000038 -0.000000430 -0.000000319 40 1 0.000001948 -0.000000536 0.000000560 41 1 0.000001250 -0.000000276 0.000000423 42 1 0.000000321 -0.000001176 0.000000040 43 1 -0.000000685 -0.000000915 -0.000000401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002805 RMS 0.000000850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001088 RMS 0.000000228 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= -3.18D-12 DEPred=-7.53D-11 R= 4.23D-02 Trust test= 4.23D-02 RLast= 6.64D-04 DXMaxT set to 6.73D-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 --- 0.00032 0.00285 0.00316 0.00699 0.00949 Eigenvalues --- 0.01182 0.01488 0.01502 0.01599 0.01734 Eigenvalues --- 0.01756 0.01777 0.01953 0.02006 0.02019 Eigenvalues --- 0.02019 0.02083 0.02088 0.02111 0.02127 Eigenvalues --- 0.02130 0.02159 0.02166 0.02172 0.02241 Eigenvalues --- 0.02285 0.02316 0.02386 0.02415 0.02443 Eigenvalues --- 0.02503 0.03684 0.04054 0.04729 0.05055 Eigenvalues --- 0.05503 0.06491 0.06758 0.07070 0.07572 Eigenvalues --- 0.07792 0.08264 0.09420 0.11552 0.12878 Eigenvalues --- 0.14928 0.15778 0.15878 0.15983 0.16000 Eigenvalues --- 0.16004 0.16007 0.16030 0.16114 0.16131 Eigenvalues --- 0.16285 0.17512 0.19228 0.19901 0.22040 Eigenvalues --- 0.22479 0.22900 0.23088 0.23681 0.23786 Eigenvalues --- 0.23994 0.24099 0.24279 0.24929 0.24954 Eigenvalues --- 0.25011 0.25168 0.25326 0.25787 0.25819 Eigenvalues --- 0.26578 0.28306 0.31271 0.33154 0.34027 Eigenvalues --- 0.34418 0.34632 0.35027 0.35212 0.35282 Eigenvalues --- 0.35384 0.35402 0.35521 0.35583 0.35798 Eigenvalues --- 0.35927 0.36052 0.36346 0.36898 0.38859 Eigenvalues --- 0.39159 0.39652 0.40871 0.41382 0.41902 Eigenvalues --- 0.42395 0.43338 0.44738 0.44783 0.45284 Eigenvalues --- 0.45855 0.46106 0.46139 0.46383 0.47826 Eigenvalues --- 0.48091 0.49329 0.50512 0.50615 0.51153 Eigenvalues --- 0.52447 0.53118 0.53987 0.54904 0.58097 Eigenvalues --- 0.58875 0.65626 1.26437 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-2.84730272D-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: 0.53904 0.46096 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009155 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 3.38081 -0.00000 0.00000 -0.00000 0.00000 3.38081 R2 3.20006 0.00000 -0.00000 0.00000 -0.00000 3.20006 R3 2.56551 0.00000 -0.00000 0.00000 -0.00000 2.56551 R4 2.61888 0.00000 0.00000 -0.00000 0.00000 2.61888 R5 1.83169 -0.00000 -0.00000 -0.00000 -0.00000 1.83169 R6 2.68135 -0.00000 0.00000 -0.00000 -0.00000 2.68135 R7 2.57927 -0.00000 0.00000 -0.00000 0.00000 2.57927 R8 2.50311 0.00000 -0.00000 -0.00000 -0.00000 2.50311 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 2.55463 -0.00000 0.00000 0.00000 0.00000 2.55463 R12 2.73978 -0.00000 -0.00000 -0.00000 -0.00000 2.73978 R13 2.54527 0.00000 -0.00000 0.00000 0.00000 2.54527 R14 2.53648 0.00000 -0.00000 -0.00000 -0.00000 2.53648 R15 2.19940 0.00000 0.00000 0.00000 0.00000 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 2.94794 -0.00000 -0.00000 0.00000 -0.00000 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 2.96815 0.00000 -0.00000 0.00000 0.00000 2.96816 R22 2.80833 0.00000 0.00000 0.00000 0.00000 2.80833 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 2.62670 R26 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R27 2.64246 0.00000 -0.00000 0.00000 0.00000 2.64246 R28 2.62420 -0.00000 0.00000 -0.00000 -0.00000 2.62420 R29 2.05904 -0.00000 0.00000 -0.00000 -0.00000 2.05904 R30 2.59131 -0.00000 -0.00000 -0.00000 -0.00000 2.59131 R31 2.61181 -0.00000 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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 2.11333 A7 2.25802 0.00000 0.00000 -0.00000 -0.00000 2.25802 A8 1.96367 0.00000 -0.00000 -0.00000 -0.00000 1.96367 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 2.12174 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 0.00000 -0.00000 2.14130 A15 1.96608 0.00000 0.00000 0.00000 0.00000 1.96608 A16 1.87672 -0.00000 0.00000 0.00000 0.00000 1.87672 A17 1.90431 0.00000 -0.00000 0.00000 -0.00000 1.90431 A18 1.91815 -0.00000 0.00000 0.00000 0.00000 1.91815 A19 1.88415 -0.00000 -0.00000 -0.00000 -0.00000 1.88414 A20 1.91424 -0.00000 -0.00000 -0.00000 -0.00000 1.91424 A21 1.83067 -0.00000 -0.00000 0.00000 -0.00000 1.83067 A22 1.95405 0.00000 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-0.00000 -0.00001 -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 0.00100 -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 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000558 0.000006 NO RMS Displacement 0.000092 0.000004 NO Predicted change in Energy=-6.613885D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176707 5.334115 7.729666 2 9 0 -0.350251 7.448840 1.367170 3 9 0 2.902098 10.173461 4.808728 4 8 0 2.670626 5.922653 5.014236 5 1 0 1.722407 5.726678 4.969570 6 7 0 5.256586 6.050112 1.667680 7 7 0 4.960308 8.130418 2.528359 8 7 0 4.756782 7.180522 3.485718 9 7 0 1.853447 7.720870 8.754256 10 7 0 -0.050938 9.151664 15.999469 11 6 0 5.256010 7.399779 1.464383 12 6 0 4.935196 5.952680 2.948988 13 6 0 4.376927 7.547808 4.835835 14 6 0 2.858125 7.325575 5.114050 15 6 0 1.977219 8.111074 4.077693 16 6 0 1.169403 7.414356 3.168660 17 6 0 0.428537 8.136944 2.240729 18 6 0 0.421747 9.535099 2.219585 19 6 0 1.247657 10.223556 3.098389 20 6 0 2.010412 9.506297 3.983882 21 6 0 2.502289 7.840482 6.461920 22 6 0 2.169724 7.117857 7.592157 23 6 0 1.760475 5.492726 9.363431 24 6 0 1.630349 6.842886 9.744711 25 6 0 1.271652 7.317443 11.095041 26 6 0 1.089177 6.424425 12.164642 27 6 0 0.749151 6.891363 13.427701 28 6 0 0.586028 8.270404 13.641426 29 6 0 0.768008 9.172697 12.578734 30 6 0 1.107516 8.695581 11.320541 31 6 0 0.234665 8.756465 14.942658 32 1 0 5.485456 7.855345 0.510725 33 1 0 4.821756 5.044090 3.521144 34 1 0 1.137526 6.332838 3.132677 35 1 0 -0.267775 10.037155 1.541555 36 1 0 2.501604 8.917422 6.586178 37 1 0 1.622209 4.614116 9.977533 38 1 0 1.214150 5.357035 12.023967 39 1 0 0.610888 6.195764 14.247433 40 1 0 0.642470 10.236713 12.744400 41 1 0 1.248284 9.386072 10.497904 42 1 0 4.628707 8.596361 4.972999 43 1 0 4.941686 6.938260 5.544472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165119 0.000000 3 F 5.698889 5.463117 0.000000 4 O 2.822037 4.975543 4.262063 0.000000 5 H 2.824646 4.498782 4.603414 0.969288 0.000000 6 N 6.837103 5.786481 5.693136 4.231178 4.847423 7 N 6.528502 5.478589 3.689218 4.036886 4.713966 8 N 5.298783 5.535524 3.761367 2.875874 3.677351 9 N 2.617419 7.713580 4.762569 4.229553 4.279932 10 N 9.376872 14.734089 11.618829 11.768975 11.684775 11 C 7.280305 5.607318 4.941544 4.633311 5.250900 12 C 5.553986 5.716344 5.040546 3.065033 3.802083 13 C 4.256250 5.864097 3.011628 2.363138 3.221937 14 C 3.357334 4.934366 2.864543 1.418911 1.966520 15 C 4.592189 3.633538 2.375553 2.479336 2.558460 16 C 5.113203 2.357096 3.647563 2.808024 2.529298 17 C 6.406277 1.357608 4.106157 4.197903 3.863943 18 C 7.147667 2.382239 3.641883 5.090903 4.874239 19 C 6.798418 3.639983 2.380114 4.918645 4.893732 20 C 5.609426 4.080813 1.385851 3.786821 3.916637 21 C 2.827554 5.852080 2.887158 2.408775 2.702498 22 C 1.789048 6.723859 4.197686 2.885323 3.002238 23 C 1.693398 8.498337 6.630076 4.464159 4.400250 24 C 2.575909 8.629783 6.088843 4.930152 4.904729 25 C 4.009796 9.863027 7.094570 6.393650 6.344691 26 C 4.694732 10.941059 8.452895 7.340372 7.256507 27 C 6.077050 12.123360 9.470694 8.684288 8.593235 28 C 6.789769 12.337299 9.327506 9.180735 9.108402 29 C 6.342918 11.398304 8.119659 8.450111 8.407455 30 C 5.033588 10.136520 6.914359 7.064129 7.037564 31 C 8.216524 13.650856 10.574480 10.608391 10.528792 32 H 8.331718 5.912209 5.524511 5.651564 6.210721 33 H 4.979162 6.096892 5.626136 2.761985 3.488528 34 H 4.817640 2.564362 4.546785 2.461486 2.020815 35 H 8.147809 2.595494 4.554239 6.133746 5.855965 36 H 3.775343 6.125998 2.212997 3.386475 3.660795 37 H 2.424618 9.277101 7.698115 5.238871 5.131036 38 H 4.400916 10.972252 8.837805 7.181753 7.082336 39 H 6.758366 12.976715 10.495755 9.464092 9.355974 40 H 7.178921 11.755810 8.251352 9.081848 9.052881 41 H 4.994344 9.469872 5.976772 6.639950 6.646686 42 H 4.924811 6.253704 2.344228 3.314287 4.084320 43 H 3.872139 6.761297 3.894581 2.543683 3.487434 6 7 8 9 10 6 N 0.000000 7 N 2.270731 0.000000 8 N 2.198384 1.363913 0.000000 9 N 8.036936 6.970087 6.039770 0.000000 10 N 15.594538 14.409245 13.549669 7.626727 0.000000 11 C 1.364892 1.324130 2.093585 8.051260 15.572461 12 C 1.324589 2.218130 1.351854 6.806233 14.332135 13 C 3.613046 2.450349 1.449829 4.663896 12.116314 14 C 4.388266 3.428227 2.505474 3.796938 11.414447 15 C 4.561795 3.361492 2.990373 4.694446 12.137751 16 C 4.562802 3.910715 3.608946 5.635668 13.005274 17 C 5.290870 4.540894 4.604177 6.680533 13.804438 18 C 5.985432 4.760988 5.093098 6.931314 13.793320 19 C 5.961214 4.299993 4.660905 6.214439 13.010502 20 C 5.277087 3.565596 3.633172 5.095965 12.196281 21 C 5.811739 4.647453 3.791578 2.385395 9.960071 22 C 6.765221 5.869811 4.853826 1.346897 8.930320 23 C 8.471013 7.994658 6.809847 2.311787 7.791408 24 C 8.889124 8.051217 7.004540 1.342248 6.875986 25 C 10.313145 9.362433 8.370583 2.445508 5.400651 26 C 11.300160 10.523973 9.452340 3.727682 4.841859 27 C 12.622312 11.750095 10.723233 4.873257 3.516120 28 C 13.042791 11.943793 11.032744 5.078658 2.596673 29 C 12.204465 10.939459 10.127290 4.232329 3.517463 30 C 10.834713 9.615917 8.774793 2.844695 4.841735 31 C 14.448843 13.298062 12.417512 6.479910 1.163874 32 H 2.156338 2.102925 3.136389 9.009183 16.499494 33 H 2.153250 3.245033 2.137714 6.584943 14.011564 34 H 4.380959 4.267336 3.733929 5.834495 13.225452 35 H 6.814028 5.651751 6.098057 7.866881 14.486628 36 H 6.324793 4.809417 4.208978 2.559768 9.756044 37 H 9.182834 8.888052 7.652167 3.346908 7.723502 38 H 11.138866 10.577898 9.422157 4.085024 5.639528 39 H 13.410962 12.648993 11.574657 5.834800 3.499285 40 H 12.708714 11.289273 10.582582 4.870029 3.500517 41 H 10.255143 8.880846 8.145229 2.485846 5.657751 42 H 4.219330 2.510642 2.057427 4.771421 11.991267 43 H 3.989672 3.243227 2.081189 4.522434 11.795440 11 12 13 14 15 11 C 0.000000 12 C 2.097873 0.000000 13 C 3.487318 2.533040 0.000000 14 C 4.367542 3.299478 1.559984 0.000000 15 C 4.252740 3.831744 2.578885 1.570681 0.000000 16 C 4.427768 4.045485 3.617388 2.577636 1.401543 17 C 4.944757 5.057926 4.761454 3.849310 2.402816 18 C 5.338541 5.808354 5.141745 4.381308 2.810677 19 C 5.168229 5.644524 4.468856 3.880050 2.440057 20 C 4.617272 4.717368 3.187773 2.598354 1.398767 21 C 5.722987 4.671565 2.498816 1.486104 2.456310 22 C 6.866895 5.528515 3.557234 2.580321 3.657184 23 C 8.845936 7.171854 5.618569 4.756197 5.902690 24 C 9.056455 7.608964 5.669010 4.814919 5.817535 25 C 10.422642 9.035613 6.990956 6.187828 7.097242 26 C 11.524295 9.997134 8.110654 7.324760 8.308559 27 C 12.794188 11.322876 9.349430 8.587963 9.508864 28 C 13.070850 11.773502 9.614130 8.875319 9.665702 29 C 12.116691 10.975699 8.695806 7.968812 8.651990 30 C 10.771859 9.605078 7.352404 6.592578 7.318256 31 C 14.447090 13.183486 10.989407 10.272854 11.022726 32 H 1.081503 3.141345 4.475488 5.326736 5.009629 33 H 3.157232 1.079707 2.862672 3.405638 4.219897 34 H 4.569844 3.821068 3.856245 2.805678 2.181803 35 H 6.121594 6.762745 6.214691 5.466867 3.896381 36 H 6.010223 5.285945 2.907985 2.197327 2.686573 37 H 9.666342 7.884674 6.529325 5.703768 6.867522 38 H 11.489746 9.826302 8.153030 7.370533 8.444541 39 H 13.654053 12.100147 10.226888 9.473396 10.438337 40 H 12.512863 11.520874 9.149961 8.462039 9.022844 41 H 10.080264 9.075661 6.725076 5.985242 6.586051 42 H 3.759748 3.343592 1.087046 2.183976 2.840328 43 H 4.118122 2.776319 1.092093 2.162522 3.509273 16 17 18 19 20 16 C 0.000000 17 C 1.389990 0.000000 18 C 2.440754 1.398331 0.000000 19 C 2.811168 2.400102 1.388668 0.000000 20 C 2.397519 2.723241 2.374327 1.371260 0.000000 21 C 3.578230 4.712409 5.019740 4.308884 3.026145 22 C 4.544874 5.719096 6.145162 5.539812 4.330089 23 C 6.512850 7.713549 8.316701 7.867305 6.716455 24 C 6.616910 7.709001 8.083084 7.466524 6.358094 25 C 7.927633 8.932036 9.187712 8.508379 7.476993 26 C 9.050641 10.092236 10.441548 9.831351 8.790418 27 C 10.280956 11.260667 11.520347 10.864930 9.879999 28 C 10.523877 11.402566 11.492819 10.742820 9.839942 29 C 9.581355 10.395306 10.371268 9.550461 8.690589 30 C 8.252183 9.122285 9.165286 8.364097 7.436333 31 C 11.887053 12.718506 12.748249 11.977696 11.127008 32 H 5.087966 5.352068 5.602046 5.501215 5.183087 33 H 4.368306 5.523186 6.420538 6.307121 5.294250 34 H 1.082587 2.133784 3.405958 3.892428 3.399607 35 H 3.404706 2.141144 1.089599 2.180599 3.381850 36 H 3.964013 4.877467 4.875906 3.929763 2.712929 37 H 7.376119 8.584481 9.265146 8.884184 7.746482 38 H 9.091262 10.200825 10.686909 10.166124 9.082586 39 H 11.159575 12.163978 12.484232 11.871384 10.874685 40 H 9.996907 10.713632 10.550484 9.664985 8.896710 41 H 7.590237 8.391260 8.320813 7.446757 6.559556 42 H 4.076709 5.031679 5.114785 4.194451 2.943094 43 H 4.483444 5.720146 6.182903 5.515645 4.197930 21 22 23 24 25 21 C 0.000000 22 C 1.382108 0.000000 23 C 3.805393 2.438431 0.000000 24 C 3.540084 2.236074 1.408985 0.000000 25 C 4.822224 3.621680 2.562618 1.475553 0.000000 26 C 6.043438 4.749321 3.027455 2.514765 1.405285 27 C 7.245441 6.010233 4.415569 3.787251 2.428138 28 C 7.443265 6.358469 5.234125 4.279346 2.803978 29 C 6.495994 5.572534 4.986516 3.768731 2.428368 30 C 5.126673 4.185493 3.809844 2.487784 1.406078 31 C 8.826328 7.775562 6.641374 5.712124 4.236778 32 H 6.657043 7.853957 9.890797 10.057506 11.404965 33 H 4.674174 5.282701 6.610978 7.221741 8.668061 34 H 3.901209 4.644206 6.317924 6.649965 8.024131 35 H 6.058764 7.146572 9.270781 9.005443 10.051654 36 H 1.084085 2.088199 4.471125 3.878031 4.939895 37 H 4.852166 3.501216 1.080831 2.240913 2.946131 38 H 6.226008 4.863595 2.719436 2.752450 2.170117 39 H 8.179040 6.897313 5.066486 4.661820 3.410622 40 H 6.976418 6.213323 5.931804 4.635957 3.411509 41 H 4.500060 3.799634 4.087482 2.679751 2.153218 42 H 2.703681 3.884914 6.093866 5.902039 7.098228 43 H 2.757965 3.450947 5.176304 5.349398 6.664964 26 27 28 29 30 26 C 0.000000 27 C 1.388872 0.000000 28 C 2.416959 1.405006 0.000000 29 C 2.797789 2.434253 1.405903 0.000000 30 C 2.423013 2.797097 2.416451 1.387788 0.000000 31 C 3.726389 2.457315 1.432800 2.458829 3.726300 32 H 12.537487 13.791668 14.021126 13.024077 11.692924 33 H 9.515647 10.869149 11.435498 10.747940 9.378676 34 H 9.032559 10.317476 10.700100 9.870630 8.522006 35 H 11.302350 12.337366 12.257947 11.119327 9.965932 36 H 6.271304 7.347275 7.339251 6.243497 4.940333 37 H 2.888734 4.225132 5.278847 5.317571 4.327463 38 H 1.083849 2.130928 3.390934 3.881505 3.413512 39 H 2.149200 1.083944 2.161480 3.416339 3.881033 40 H 3.881908 3.416087 2.161993 1.084129 2.149123 41 H 3.402159 3.880260 3.400740 2.146171 1.083201 42 H 8.304536 9.457270 9.570326 8.548939 7.259471 43 H 7.676751 8.928877 9.290158 8.478982 7.152063 31 32 33 34 35 31 C 0.000000 32 H 15.383872 0.000000 33 H 12.855898 4.172083 0.000000 34 H 12.089863 5.300675 3.922414 0.000000 35 H 13.471532 6.238796 7.399514 4.269486 0.000000 36 H 8.660005 6.851460 5.457128 4.524098 5.862719 37 H 6.613380 10.726169 7.218514 7.073965 10.205249 38 H 4.586313 12.531574 9.241794 8.945005 11.574998 39 H 2.679939 14.670131 11.580631 11.128070 13.302919 40 H 2.681376 13.371172 11.379729 10.386075 11.241534 41 H 4.602137 10.956299 8.960898 7.973775 9.107059 42 H 10.896208 4.603804 3.842367 4.549579 6.150303 43 H 10.667137 5.145419 2.774188 4.544769 7.263951 36 37 38 39 40 36 H 0.000000 37 H 5.549151 0.000000 38 H 6.625968 2.215024 0.000000 39 H 8.347279 4.664378 2.451773 0.000000 40 H 6.566629 6.342637 4.965591 4.311540 0.000000 41 H 4.134253 4.814787 4.308500 4.964203 2.477367 42 H 2.688864 7.067013 8.477534 10.388496 8.886817 43 H 3.310020 6.006047 7.640592 9.749289 9.011216 41 42 43 41 H 0.000000 42 H 6.524988 0.000000 43 H 6.646013 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): 0.3099649 0.0578091 0.0546211 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 2787.7255727376 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-59935.chk" B after Tr= -0.000139 0.000077 -0.000042 Rot= 1.000000 -0.000001 0.000000 0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1295. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 767 619. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1295. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3346 1787. Error on total polarization charges = 0.01041 SCF Done: E(RB3LYP) = -1754.75209946 A.U. after 6 cycles NFock= 6 Conv=0.25D-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 -0.000001109 -0.000000029 -0.000000352 2 9 -0.000000678 0.000002268 0.000000144 3 9 0.000001187 0.000000072 0.000000550 4 8 -0.000001379 0.000000273 -0.000000233 5 1 -0.000000768 0.000000640 -0.000000387 6 7 -0.000001392 -0.000000444 -0.000000408 7 7 -0.000000067 -0.000000678 -0.000000067 8 7 -0.000000651 -0.000000645 -0.000000090 9 7 0.000000181 -0.000000146 0.000000314 10 7 0.000001649 -0.000000522 0.000000721 11 6 -0.000000532 -0.000000578 -0.000000716 12 6 -0.000001205 -0.000000790 -0.000000682 13 6 -0.000000134 -0.000000836 -0.000000537 14 6 -0.000000106 -0.000000347 0.000000040 15 6 -0.000000298 0.000000988 -0.000000223 16 6 -0.000000377 0.000001362 0.000000054 17 6 -0.000000225 0.000001524 0.000000225 18 6 0.000000570 0.000002069 0.000000678 19 6 0.000001151 0.000001139 0.000000716 20 6 0.000000529 0.000000348 0.000000252 21 6 -0.000000076 0.000000052 0.000000343 22 6 -0.000000043 -0.000000411 -0.000000612 23 6 -0.000000855 -0.000000179 -0.000000178 24 6 -0.000000029 -0.000000264 -0.000000451 25 6 0.000000193 -0.000000433 0.000000303 26 6 -0.000000055 -0.000000513 -0.000000246 27 6 0.000000258 -0.000000599 0.000000163 28 6 0.000000969 -0.000000355 0.000000458 29 6 0.000001346 -0.000000251 0.000000421 30 6 0.000001013 -0.000000316 0.000000309 31 6 0.000001437 -0.000000715 0.000000049 32 1 -0.000000497 -0.000000414 -0.000000241 33 1 -0.000001616 -0.000000625 -0.000000707 34 1 -0.000000956 0.000001290 0.000000010 35 1 0.000000750 0.000002167 0.000000661 36 1 0.000000675 -0.000000183 0.000000109 37 1 -0.000001208 -0.000000305 -0.000000539 38 1 -0.000000648 -0.000000416 -0.000000310 39 1 0.000000010 -0.000000549 -0.000000163 40 1 0.000001932 -0.000000404 0.000000631 41 1 0.000001267 -0.000000235 0.000000416 42 1 0.000000289 -0.000000964 -0.000000050 43 1 -0.000000503 -0.000001050 -0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002268 RMS 0.000000749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000369 RMS 0.000000079 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= -7.73D-11 DEPred=-6.61D-11 R= 1.17D+00 Trust test= 1.17D+00 RLast= 3.13D-04 DXMaxT set to 6.73D-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 --- 0.00034 0.00292 0.00307 0.00684 0.00942 Eigenvalues --- 0.01184 0.01486 0.01505 0.01602 0.01734 Eigenvalues --- 0.01756 0.01777 0.01952 0.02005 0.02017 Eigenvalues --- 0.02019 0.02083 0.02088 0.02116 0.02127 Eigenvalues --- 0.02130 0.02159 0.02165 0.02167 0.02240 Eigenvalues --- 0.02288 0.02318 0.02387 0.02415 0.02436 Eigenvalues --- 0.02504 0.03706 0.04061 0.04747 0.05068 Eigenvalues --- 0.05502 0.06491 0.06733 0.07069 0.07557 Eigenvalues --- 0.07788 0.08264 0.09408 0.11800 0.12931 Eigenvalues --- 0.15086 0.15742 0.15789 0.15982 0.16000 Eigenvalues --- 0.16004 0.16007 0.16037 0.16043 0.16152 Eigenvalues --- 0.16222 0.17570 0.19102 0.19829 0.22045 Eigenvalues --- 0.22463 0.22911 0.23093 0.23648 0.23781 Eigenvalues --- 0.23997 0.24120 0.24244 0.24910 0.24952 Eigenvalues --- 0.25007 0.25151 0.25311 0.25705 0.25788 Eigenvalues --- 0.26599 0.28292 0.31237 0.33156 0.34079 Eigenvalues --- 0.34398 0.34655 0.35026 0.35189 0.35288 Eigenvalues --- 0.35387 0.35403 0.35516 0.35573 0.35765 Eigenvalues --- 0.35924 0.36053 0.36302 0.36745 0.38794 Eigenvalues --- 0.39180 0.39604 0.40746 0.41402 0.41907 Eigenvalues --- 0.42426 0.43363 0.44633 0.44756 0.45343 Eigenvalues --- 0.45463 0.45903 0.46126 0.46174 0.47697 Eigenvalues --- 0.48163 0.49295 0.50503 0.50628 0.51175 Eigenvalues --- 0.52359 0.53099 0.53947 0.54892 0.56471 Eigenvalues --- 0.58811 0.65156 1.26097 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-3.62800244D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.99222 0.00778 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000676 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 3.38081 -0.00000 -0.00000 -0.00000 -0.00000 3.38081 R2 3.20006 0.00000 0.00000 0.00000 0.00000 3.20006 R3 2.56551 0.00000 0.00000 0.00000 0.00000 2.56551 R4 2.61888 0.00000 -0.00000 0.00000 0.00000 2.61888 R5 1.83169 -0.00000 0.00000 -0.00000 -0.00000 1.83169 R6 2.68135 -0.00000 0.00000 -0.00000 -0.00000 2.68135 R7 2.57927 -0.00000 -0.00000 -0.00000 -0.00000 2.57927 R8 2.50311 0.00000 0.00000 -0.00000 -0.00000 2.50311 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 2.55463 -0.00000 -0.00000 0.00000 0.00000 2.55463 R12 2.73978 -0.00000 0.00000 -0.00000 -0.00000 2.73978 R13 2.54527 0.00000 -0.00000 0.00000 0.00000 2.54527 R14 2.53648 -0.00000 0.00000 -0.00000 -0.00000 2.53648 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 0.00000 0.00000 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 2.96816 0.00000 -0.00000 0.00000 0.00000 2.96816 R22 2.80833 0.00000 -0.00000 0.00000 0.00000 2.80833 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 2.62670 R26 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R27 2.64246 0.00000 -0.00000 0.00000 0.00000 2.64246 R28 2.62420 0.00000 0.00000 0.00000 0.00000 2.62420 R29 2.05904 -0.00000 0.00000 -0.00000 -0.00000 2.05904 R30 2.59131 -0.00000 0.00000 -0.00000 -0.00000 2.59131 R31 2.61180 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.402611D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176705 5.334114 7.729668 2 9 0 -0.350243 7.448838 1.367160 3 9 0 2.902094 10.173459 4.808729 4 8 0 2.670621 5.922652 5.014237 5 1 0 1.722403 5.726677 4.969569 6 7 0 5.256580 6.050118 1.667679 7 7 0 4.960317 8.130422 2.528367 8 7 0 4.756779 7.180524 3.485721 9 7 0 1.853443 7.720869 8.754257 10 7 0 -0.050930 9.151664 15.999473 11 6 0 5.256017 7.399785 1.464388 12 6 0 4.935185 5.952682 2.948986 13 6 0 4.376923 7.547807 4.835837 14 6 0 2.858121 7.325574 5.114050 15 6 0 1.977217 8.111073 4.077691 16 6 0 1.169404 7.414355 3.168656 17 6 0 0.428542 8.136941 2.240721 18 6 0 0.421754 9.535096 2.219575 19 6 0 1.247661 10.223554 3.098382 20 6 0 2.010411 9.506295 3.983879 21 6 0 2.502283 7.840482 6.461920 22 6 0 2.169720 7.117856 7.592157 23 6 0 1.760475 5.492726 9.363433 24 6 0 1.630347 6.842886 9.744713 25 6 0 1.271652 7.317442 11.095043 26 6 0 1.089181 6.424425 12.164645 27 6 0 0.749157 6.891363 13.427704 28 6 0 0.586031 8.270404 13.641429 29 6 0 0.768008 9.172697 12.578736 30 6 0 1.107514 8.695580 11.320542 31 6 0 0.234671 8.756465 14.942661 32 1 0 5.485470 7.855354 0.510733 33 1 0 4.821736 5.044090 3.521137 34 1 0 1.137527 6.332836 3.132674 35 1 0 -0.267764 10.037153 1.541541 36 1 0 2.501597 8.917422 6.586177 37 1 0 1.622211 4.614116 9.977536 38 1 0 1.214155 5.357035 12.023970 39 1 0 0.610897 6.195764 14.247437 40 1 0 0.642468 10.236713 12.744401 41 1 0 1.248279 9.386071 10.497904 42 1 0 4.628703 8.596360 4.973003 43 1 0 4.941681 6.938259 5.544475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165125 0.000000 3 F 5.698889 5.463117 0.000000 4 O 2.822037 4.975544 4.262062 0.000000 5 H 2.824649 4.498783 4.603413 0.969288 0.000000 6 N 6.837104 5.786466 5.693132 4.231180 4.847421 7 N 6.528504 5.478595 3.689219 4.036893 4.713973 8 N 5.298782 5.535519 3.761366 2.875875 3.677351 9 N 2.617419 7.713587 4.762568 4.229552 4.279934 10 N 9.376872 14.734103 11.618828 11.768975 11.684778 11 C 7.280308 5.607317 4.941542 4.633317 5.250905 12 C 5.553986 5.716328 5.040542 3.065031 3.802078 13 C 4.256248 5.864096 3.011628 2.363138 3.221937 14 C 3.357334 4.934367 2.864543 1.418911 1.966520 15 C 4.592192 3.633538 2.375553 2.479337 2.558460 16 C 5.113207 2.357096 3.647563 2.808024 2.529299 17 C 6.406282 1.357608 4.106157 4.197903 3.863944 18 C 7.147672 2.382240 3.641883 5.090903 4.874240 19 C 6.798422 3.639983 2.380114 4.918646 4.893733 20 C 5.609428 4.080813 1.385851 3.786821 3.916637 21 C 2.827554 5.852082 2.887157 2.408774 2.702498 22 C 1.789048 6.723864 4.197685 2.885322 3.002239 23 C 1.693398 8.498346 6.630075 4.464158 4.400253 24 C 2.575909 8.629791 6.088842 4.930152 4.904732 25 C 4.009796 9.863037 7.094570 6.393649 6.344694 26 C 4.694732 10.941071 8.452894 7.340372 7.256511 27 C 6.077050 12.123373 9.470693 8.684287 8.593239 28 C 6.789769 12.337311 9.327505 9.180735 9.108406 29 C 6.342918 11.398315 8.119659 8.450110 8.407458 30 C 5.033588 10.136530 6.914359 7.064129 7.037567 31 C 8.216523 13.650869 10.574479 10.608390 10.528796 32 H 8.331722 5.912213 5.524510 5.651571 6.210729 33 H 4.979160 6.096867 5.626131 2.761976 3.488516 34 H 4.817643 2.564363 4.546784 2.461485 2.020814 35 H 8.147816 2.595494 4.554239 6.133746 5.855966 36 H 3.775343 6.125999 2.212996 3.386474 3.660795 37 H 2.424618 9.277111 7.698115 5.238870 5.131040 38 H 4.400916 10.972264 8.837805 7.181753 7.082340 39 H 6.758366 12.976729 10.495754 9.464091 9.355978 40 H 7.178921 11.755821 8.251352 9.081848 9.052884 41 H 4.994343 9.469880 5.976772 6.639950 6.646688 42 H 4.924808 6.253703 2.344229 3.314286 4.084320 43 H 3.872136 6.761295 3.894581 2.543682 3.487434 6 7 8 9 10 6 N 0.000000 7 N 2.270731 0.000000 8 N 2.198384 1.363913 0.000000 9 N 8.036936 6.970087 6.039769 0.000000 10 N 15.594537 14.409241 13.549667 7.626727 0.000000 11 C 1.364892 1.324130 2.093586 8.051260 15.572459 12 C 1.324589 2.218130 1.351854 6.806232 14.332134 13 C 3.613046 2.450349 1.449829 4.663895 12.116311 14 C 4.388265 3.428231 2.505475 3.796938 11.414447 15 C 4.561788 3.361497 2.990371 4.694449 12.137755 16 C 4.562793 3.910721 3.608943 5.635672 13.005281 17 C 5.290856 4.540899 4.604172 6.680539 13.804449 18 C 5.985416 4.760989 5.093092 6.931321 13.793333 19 C 5.961201 4.299993 4.660899 6.214444 13.010512 20 C 5.277079 3.565598 3.633169 5.095968 12.196286 21 C 5.811739 4.647455 3.791578 2.385394 9.960071 22 C 6.765221 5.869812 4.853826 1.346897 8.930321 23 C 8.471014 7.994658 6.809846 2.311787 7.791408 24 C 8.889123 8.051217 7.004538 1.342247 6.875986 25 C 10.313145 9.362431 8.370582 2.445509 5.400651 26 C 11.300160 10.523972 9.452338 3.727682 4.841859 27 C 12.622312 11.750093 10.723231 4.873257 3.516120 28 C 13.042791 11.943790 11.032742 5.078659 2.596673 29 C 12.204464 10.939457 10.127289 4.232329 3.517463 30 C 10.834712 9.615916 8.774791 2.844696 4.841735 31 C 14.448842 13.298059 12.417510 6.479910 1.163874 32 H 2.156338 2.102925 3.136389 9.009184 16.499491 33 H 2.153251 3.245033 2.137714 6.584941 14.011563 34 H 4.380952 4.267344 3.733926 5.834497 13.225458 35 H 6.814010 5.651750 6.098049 7.866890 14.486646 36 H 6.324792 4.809418 4.208978 2.559768 9.756045 37 H 9.182835 8.888053 7.652165 3.346908 7.723501 38 H 11.138866 10.577896 9.422155 4.085025 5.639528 39 H 13.410961 12.648990 11.574654 5.834800 3.499285 40 H 12.708713 11.289271 10.582581 4.870029 3.500517 41 H 10.255142 8.880845 8.145228 2.485846 5.657751 42 H 4.219330 2.510640 2.057426 4.771418 11.991262 43 H 3.989674 3.243225 2.081190 4.522432 11.795436 11 12 13 14 15 11 C 0.000000 12 C 2.097873 0.000000 13 C 3.487318 2.533040 0.000000 14 C 4.367545 3.299475 1.559985 0.000000 15 C 4.252741 3.831736 2.578884 1.570681 0.000000 16 C 4.427769 4.045472 3.617386 2.577636 1.401543 17 C 4.944755 5.057911 4.761452 3.849311 2.402816 18 C 5.338535 5.808338 5.141742 4.381308 2.810677 19 C 5.168223 5.644511 4.468854 3.880050 2.440057 20 C 4.617269 4.717359 3.187772 2.598354 1.398767 21 C 5.722988 4.671564 2.498816 1.486104 2.456311 22 C 6.866897 5.528514 3.557233 2.580321 3.657186 23 C 8.845937 7.171853 5.618566 4.756197 5.902693 24 C 9.056456 7.608963 5.669008 4.814919 5.817538 25 C 10.422642 9.035612 6.990953 6.187828 7.097246 26 C 11.524294 9.997133 8.110651 7.324760 8.308563 27 C 12.794187 11.322875 9.349427 8.587963 9.508868 28 C 13.070848 11.773501 9.614128 8.875319 9.665706 29 C 12.116690 10.975698 8.695804 7.968812 8.651994 30 C 10.771859 9.605078 7.352402 6.592578 7.318260 31 C 14.447088 13.183485 10.989404 10.272854 11.022730 32 H 1.081503 3.141346 4.475487 5.326740 5.009632 33 H 3.157232 1.079707 2.862672 3.405632 4.219884 34 H 4.569849 3.821056 3.856243 2.805677 2.181802 35 H 6.121586 6.762727 6.214688 5.466867 3.896381 36 H 6.010223 5.285943 2.907986 2.197327 2.686573 37 H 9.666343 7.884673 6.529322 5.703768 6.867526 38 H 11.489746 9.826302 8.153026 7.370533 8.444545 39 H 13.654052 12.100147 10.226885 9.473396 10.438341 40 H 12.512861 11.520873 9.149959 8.462039 9.022847 41 H 10.080264 9.075660 6.725075 5.985242 6.586055 42 H 3.759746 3.343592 1.087046 2.183976 2.840328 43 H 4.118122 2.776323 1.092093 2.162522 3.509272 16 17 18 19 20 16 C 0.000000 17 C 1.389990 0.000000 18 C 2.440754 1.398331 0.000000 19 C 2.811168 2.400102 1.388668 0.000000 20 C 2.397519 2.723241 2.374327 1.371260 0.000000 21 C 3.578232 4.712411 5.019742 4.308886 3.026146 22 C 4.544877 5.719100 6.145166 5.539816 4.330091 23 C 6.512856 7.713557 8.316709 7.867311 6.716458 24 C 6.616915 7.709008 8.083093 7.466530 6.358097 25 C 7.927639 8.932045 9.187722 8.508387 7.476998 26 C 9.050648 10.092246 10.441559 9.831359 8.790422 27 C 10.280963 11.260677 11.520359 10.864939 9.880003 28 C 10.523884 11.402577 11.492832 10.742829 9.839947 29 C 9.581362 10.395315 10.371279 9.550470 8.690594 30 C 8.252189 9.122294 9.165296 8.364105 7.436337 31 C 11.887060 12.718517 12.748262 11.977706 11.127012 32 H 5.087971 5.352071 5.602043 5.501211 5.183086 33 H 4.368286 5.523165 6.420517 6.307106 5.294238 34 H 1.082586 2.133785 3.405958 3.892428 3.399606 35 H 3.404706 2.141144 1.089599 2.180599 3.381850 36 H 3.964013 4.877468 4.875908 3.929764 2.712930 37 H 7.376125 8.584489 9.265155 8.884190 7.746486 38 H 9.091269 10.200835 10.686920 10.166133 9.082591 39 H 11.159582 12.163990 12.484245 11.871393 10.874689 40 H 9.996913 10.713641 10.550495 9.664994 8.896714 41 H 7.590242 8.391268 8.320823 7.446765 6.559560 42 H 4.076708 5.031678 5.114783 4.194450 2.943093 43 H 4.483442 5.720145 6.182901 5.515643 4.197930 21 22 23 24 25 21 C 0.000000 22 C 1.382107 0.000000 23 C 3.805393 2.438432 0.000000 24 C 3.540084 2.236074 1.408985 0.000000 25 C 4.822224 3.621681 2.562617 1.475553 0.000000 26 C 6.043438 4.749322 3.027455 2.514765 1.405285 27 C 7.245441 6.010234 4.415569 3.787251 2.428138 28 C 7.443265 6.358469 5.234125 4.279346 2.803978 29 C 6.495994 5.572534 4.986516 3.768731 2.428368 30 C 5.126673 4.185493 3.809844 2.487784 1.406078 31 C 8.826327 7.775562 6.641374 5.712125 4.236777 32 H 6.657045 7.853959 9.890799 10.057506 11.404965 33 H 4.674171 5.282698 6.610977 7.221739 8.668060 34 H 3.901209 4.644207 6.317927 6.649968 8.024135 35 H 6.058767 7.146578 9.270791 9.005453 10.051668 36 H 1.084085 2.088199 4.471125 3.878031 4.939896 37 H 4.852166 3.501216 1.080831 2.240913 2.946131 38 H 6.226008 4.863596 2.719436 2.752451 2.170117 39 H 8.179040 6.897313 5.066486 4.661820 3.410622 40 H 6.976417 6.213323 5.931803 4.635957 3.411509 41 H 4.500060 3.799634 4.087482 2.679751 2.153218 42 H 2.703680 3.884912 6.093862 5.902035 7.098225 43 H 2.757966 3.450946 5.176300 5.349394 6.664960 26 27 28 29 30 26 C 0.000000 27 C 1.388872 0.000000 28 C 2.416959 1.405006 0.000000 29 C 2.797789 2.434253 1.405903 0.000000 30 C 2.423013 2.797097 2.416451 1.387788 0.000000 31 C 3.726389 2.457315 1.432799 2.458829 3.726300 32 H 12.537487 13.791667 14.021125 13.024075 11.692923 33 H 9.515646 10.869148 11.435497 10.747939 9.378675 34 H 9.032564 10.317481 10.700105 9.870635 8.522009 35 H 11.302364 12.337382 12.257963 11.119342 9.965946 36 H 6.271305 7.347275 7.339251 6.243497 4.940334 37 H 2.888734 4.225132 5.278847 5.317571 4.327462 38 H 1.083849 2.130928 3.390934 3.881505 3.413512 39 H 2.149200 1.083944 2.161480 3.416339 3.881033 40 H 3.881908 3.416087 2.161993 1.084129 2.149123 41 H 3.402159 3.880260 3.400740 2.146171 1.083201 42 H 8.304531 9.457265 9.570321 8.548936 7.259468 43 H 7.676746 8.928872 9.290154 8.478979 7.152060 31 32 33 34 35 31 C 0.000000 32 H 15.383869 0.000000 33 H 12.855898 4.172084 0.000000 34 H 12.089868 5.300684 3.922393 0.000000 35 H 13.471549 6.238790 7.399492 4.269486 0.000000 36 H 8.660005 6.851460 5.457125 4.524097 5.862722 37 H 6.613380 10.726171 7.218513 7.073970 10.205261 38 H 4.586313 12.531574 9.241793 8.945010 11.575012 39 H 2.679939 14.670130 11.580631 11.128076 13.302936 40 H 2.681376 13.371169 11.379728 10.386079 11.241549 41 H 4.602137 10.956298 8.960897 7.973777 9.107071 42 H 10.896203 4.603802 3.842368 4.549578 6.150301 43 H 10.667133 5.145418 2.774194 4.544767 7.263948 36 37 38 39 40 36 H 0.000000 37 H 5.549151 0.000000 38 H 6.625968 2.215024 0.000000 39 H 8.347279 4.664378 2.451773 0.000000 40 H 6.566629 6.342636 4.965591 4.311540 0.000000 41 H 4.134253 4.814786 4.308500 4.964203 2.477367 42 H 2.688864 7.067009 8.477529 10.388491 8.886814 43 H 3.310021 6.006043 7.640587 9.749284 9.011214 41 42 43 41 H 0.000000 42 H 6.524986 0.000000 43 H 6.646011 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): 0.3099654 0.0578090 0.0546211 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 2787.7255633430 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-59935.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2170. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 767 619. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2170. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2706 592. Error on total polarization charges = 0.01041 SCF Done: E(RB3LYP) = -1754.75209946 A.U. after 4 cycles NFock= 4 Conv=0.88D-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 -0.000001092 -0.000000151 -0.000000412 2 9 -0.000000624 0.000002329 0.000000209 3 9 0.000001216 0.000000090 0.000000529 4 8 -0.000001183 0.000000197 -0.000000312 5 1 -0.000000986 0.000000602 -0.000000352 6 7 -0.000001320 -0.000000517 -0.000000514 7 7 -0.000000099 -0.000000618 -0.000000211 8 7 -0.000000593 -0.000000584 -0.000000212 9 7 0.000000192 -0.000000172 0.000000277 10 7 0.000001657 -0.000000554 0.000000636 11 6 -0.000000618 -0.000000540 -0.000000417 12 6 -0.000001184 -0.000000808 -0.000000706 13 6 -0.000000281 -0.000000783 -0.000000332 14 6 -0.000000185 -0.000000158 -0.000000067 15 6 -0.000000136 0.000000753 -0.000000020 16 6 -0.000000380 0.000001333 0.000000099 17 6 -0.000000210 0.000001682 0.000000217 18 6 0.000000585 0.000001900 0.000000626 19 6 0.000001005 0.000001179 0.000000587 20 6 0.000000561 0.000000411 0.000000303 21 6 0.000000047 0.000000005 0.000000054 22 6 -0.000000131 -0.000000304 -0.000000282 23 6 -0.000000842 -0.000000176 -0.000000266 24 6 -0.000000064 -0.000000235 -0.000000245 25 6 0.000000233 -0.000000382 0.000000148 26 6 -0.000000047 -0.000000449 -0.000000245 27 6 0.000000260 -0.000000517 0.000000098 28 6 0.000000976 -0.000000414 0.000000404 29 6 0.000001355 -0.000000325 0.000000439 30 6 0.000001001 -0.000000364 0.000000293 31 6 0.000001427 -0.000000653 0.000000172 32 1 -0.000000499 -0.000000461 -0.000000250 33 1 -0.000001626 -0.000000678 -0.000000706 34 1 -0.000000997 0.000001245 -0.000000074 35 1 0.000000728 0.000002207 0.000000695 36 1 0.000000658 -0.000000123 0.000000183 37 1 -0.000001219 -0.000000309 -0.000000544 38 1 -0.000000646 -0.000000464 -0.000000313 39 1 0.000000006 -0.000000582 -0.000000134 40 1 0.000001922 -0.000000361 0.000000644 41 1 0.000001265 -0.000000221 0.000000425 42 1 0.000000329 -0.000000913 -0.000000059 43 1 -0.000000461 -0.000001116 -0.000000364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002329 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 0.000000180 RMS 0.000000039 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= -5.00D-12 DEPred=-3.40D-12 R= 1.47D+00 Trust test= 1.47D+00 RLast= 2.58D-05 DXMaxT set to 6.73D-02 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00034 0.00296 0.00320 0.00682 0.00935 Eigenvalues --- 0.01185 0.01482 0.01504 0.01602 0.01733 Eigenvalues --- 0.01756 0.01778 0.01952 0.01994 0.02017 Eigenvalues --- 0.02019 0.02083 0.02088 0.02111 0.02127 Eigenvalues --- 0.02131 0.02159 0.02160 0.02166 0.02242 Eigenvalues --- 0.02291 0.02317 0.02392 0.02417 0.02430 Eigenvalues --- 0.02505 0.03715 0.04074 0.04750 0.05076 Eigenvalues --- 0.05493 0.06480 0.06712 0.07070 0.07525 Eigenvalues --- 0.07790 0.08264 0.09395 0.11777 0.12933 Eigenvalues --- 0.15135 0.15397 0.15793 0.15981 0.15995 Eigenvalues --- 0.16000 0.16004 0.16008 0.16043 0.16152 Eigenvalues --- 0.16218 0.17577 0.18985 0.19699 0.22047 Eigenvalues --- 0.22448 0.22908 0.23075 0.23601 0.23778 Eigenvalues --- 0.23995 0.24125 0.24195 0.24816 0.24965 Eigenvalues --- 0.25007 0.25136 0.25270 0.25649 0.25791 Eigenvalues --- 0.26611 0.28282 0.31204 0.33168 0.33937 Eigenvalues --- 0.34379 0.34639 0.35022 0.35108 0.35288 Eigenvalues --- 0.35387 0.35403 0.35491 0.35564 0.35707 Eigenvalues --- 0.35927 0.36006 0.36223 0.36561 0.38649 Eigenvalues --- 0.39175 0.39593 0.40626 0.41413 0.41908 Eigenvalues --- 0.42365 0.43028 0.44220 0.44758 0.44990 Eigenvalues --- 0.45481 0.45898 0.46124 0.46189 0.47699 Eigenvalues --- 0.48267 0.49282 0.50505 0.50618 0.51233 Eigenvalues --- 0.52202 0.53071 0.53864 0.54732 0.55458 Eigenvalues --- 0.58808 0.64970 1.25813 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-8.91560721D-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= 3.44253117D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001454 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 3.38081 -0.00000 0.00000 0.00000 0.00000 3.38081 R2 3.20006 0.00000 0.00000 -0.00000 -0.00000 3.20006 R3 2.56551 0.00000 0.00000 0.00000 0.00000 2.56551 R4 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R5 1.83169 -0.00000 0.00000 -0.00000 -0.00000 1.83169 R6 2.68135 -0.00000 0.00000 -0.00000 -0.00000 2.68135 R7 2.57927 -0.00000 0.00000 -0.00000 -0.00000 2.57927 R8 2.50311 -0.00000 0.00000 -0.00000 -0.00000 2.50311 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 2.55463 0.00000 0.00000 0.00000 0.00000 2.55463 R12 2.73978 -0.00000 0.00000 -0.00000 -0.00000 2.73978 R13 2.54527 0.00000 0.00000 0.00000 0.00000 2.54527 R14 2.53648 -0.00000 0.00000 -0.00000 -0.00000 2.53648 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 -0.00000 -0.00000 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 2.96816 0.00000 0.00000 0.00000 0.00000 2.96816 R22 2.80833 0.00000 0.00000 0.00000 0.00000 2.80833 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 2.62670 R26 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R27 2.64246 0.00000 0.00000 0.00000 0.00000 2.64246 R28 2.62420 -0.00000 0.00000 -0.00000 -0.00000 2.62420 R29 2.05904 -0.00000 0.00000 -0.00000 -0.00000 2.05904 R30 2.59131 -0.00000 0.00000 -0.00000 -0.00000 2.59130 R31 2.61180 0.00000 0.00000 0.00000 0.00000 2.61180 R32 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R33 2.66260 -0.00000 0.00000 -0.00000 -0.00000 2.66260 R34 2.04247 -0.00000 0.00000 -0.00000 -0.00000 2.04247 R35 2.78839 0.00000 0.00000 0.00000 0.00000 2.78839 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 1.90966 0.00000 0.00000 0.00000 0.00000 1.90966 A3 1.78924 0.00000 0.00000 0.00000 0.00000 1.78924 A4 1.78549 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 2.11333 A7 2.25802 0.00000 0.00000 -0.00000 -0.00000 2.25802 A8 1.96367 0.00000 0.00000 -0.00000 -0.00000 1.96367 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 2.12174 -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 -0.00000 -0.00000 2.14130 A15 1.96608 0.00000 0.00000 0.00000 0.00000 1.96608 A16 1.87672 -0.00000 0.00000 0.00000 0.00000 1.87672 A17 1.90431 0.00000 0.00000 0.00000 0.00000 1.90431 A18 1.91815 -0.00000 0.00000 -0.00000 -0.00000 1.91815 A19 1.88414 -0.00000 0.00000 -0.00000 -0.00000 1.88414 A20 1.91424 -0.00000 0.00000 -0.00000 -0.00000 1.91424 A21 1.83067 -0.00000 0.00000 0.00000 0.00000 1.83067 A22 1.95405 0.00000 0.00000 0.00000 0.00000 1.95405 A23 1.95491 -0.00000 0.00000 0.00000 0.00000 1.95491 A24 1.93598 -0.00000 0.00000 -0.00000 -0.00000 1.93598 A25 1.92359 0.00000 0.00000 0.00000 0.00000 1.92359 A26 1.86594 -0.00000 0.00000 -0.00000 -0.00000 1.86594 A27 2.09740 0.00000 0.00000 -0.00000 -0.00000 2.09740 A28 2.12913 -0.00000 0.00000 -0.00000 -0.00000 2.12913 A29 2.05559 0.00000 0.00000 0.00000 0.00000 2.05559 A30 2.07348 0.00000 0.00000 0.00000 0.00000 2.07348 A31 2.13548 -0.00000 0.00000 -0.00000 -0.00000 2.13548 A32 2.07311 0.00000 0.00000 0.00000 0.00000 2.07311 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 2.07516 0.00000 0.00000 0.00000 0.00000 2.07516 A37 2.06371 -0.00000 0.00000 -0.00000 -0.00000 2.06371 A38 2.14330 0.00000 0.00000 0.00000 0.00000 2.14330 A39 2.07164 -0.00000 0.00000 -0.00000 -0.00000 2.07164 A40 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 A41 2.08339 0.00000 0.00000 -0.00000 -0.00000 2.08339 A42 2.15538 0.00000 0.00000 0.00000 0.00000 2.15538 A43 2.23719 -0.00000 0.00000 -0.00000 -0.00000 2.23719 A44 2.03567 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09442 A64 2.09430 -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 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A68 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A69 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A70 2.10705 0.00000 0.00000 -0.00000 -0.00000 2.10705 A71 2.08039 -0.00000 0.00000 -0.00000 -0.00000 2.08039 A72 2.09575 -0.00000 0.00000 0.00000 0.00000 2.09575 A73 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00681 -0.00000 0.00000 -0.00000 -0.00000 -0.00681 D2 3.08624 -0.00000 0.00000 -0.00000 -0.00000 3.08624 D3 0.00170 0.00000 0.00000 -0.00000 -0.00000 0.00170 D4 3.13770 -0.00000 0.00000 -0.00000 -0.00000 3.13770 D5 -2.91228 0.00000 0.00000 0.00000 0.00000 -2.91227 D6 -0.81136 0.00000 0.00000 0.00000 0.00000 -0.81136 D7 1.28447 -0.00000 0.00000 0.00000 0.00000 1.28447 D8 0.00206 0.00000 0.00000 -0.00000 -0.00000 0.00205 D9 3.13619 0.00000 0.00000 0.00000 0.00000 3.13619 D10 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D11 3.13782 0.00000 0.00000 0.00000 0.00000 3.13782 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 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D15 -3.13358 -0.00000 0.00000 -0.00000 -0.00000 -3.13358 D16 0.00477 -0.00000 0.00000 -0.00000 -0.00000 0.00477 D17 -3.13705 -0.00000 0.00000 -0.00000 -0.00000 -3.13705 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 1.78871 -0.00000 0.00000 -0.00000 -0.00000 1.78871 D21 -0.32730 -0.00000 0.00000 -0.00000 -0.00000 -0.32730 D22 -2.40234 0.00000 0.00000 -0.00000 -0.00000 -2.40234 D23 -1.32385 -0.00000 0.00000 -0.00000 -0.00000 -1.32386 D24 2.84332 -0.00000 0.00000 -0.00000 -0.00000 2.84332 D25 0.76828 0.00000 0.00000 -0.00000 -0.00000 0.76828 D26 0.01026 0.00000 0.00000 0.00000 0.00000 0.01026 D27 -3.08491 -0.00000 0.00000 0.00000 0.00000 -3.08491 D28 -0.00913 0.00000 0.00000 -0.00000 -0.00000 -0.00914 D29 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D30 1.13028 0.00000 0.00000 -0.00000 -0.00000 1.13028 D31 -0.98258 -0.00000 0.00000 -0.00000 -0.00000 -0.98258 D32 -3.04564 0.00000 0.00000 -0.00000 -0.00000 -3.04564 D33 -3.06066 -0.00000 0.00000 -0.00000 -0.00000 -3.06067 D34 1.10966 -0.00000 0.00000 -0.00000 -0.00000 1.10966 D35 -0.95340 0.00000 0.00000 -0.00000 -0.00000 -0.95340 D36 -0.97347 -0.00000 0.00000 -0.00000 -0.00000 -0.97347 D37 -3.08633 -0.00000 0.00000 -0.00000 -0.00000 -3.08633 D38 1.13380 -0.00000 0.00000 -0.00000 -0.00000 1.13380 D39 -0.03738 0.00000 0.00000 0.00000 0.00000 -0.03738 D40 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D41 2.00105 -0.00000 0.00000 0.00000 0.00000 2.00105 D42 -1.09004 -0.00000 0.00000 0.00000 0.00000 -1.09004 D43 -2.18443 0.00000 0.00000 0.00000 0.00000 -2.18443 D44 1.00766 0.00000 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0.04894 D81 0.05790 0.00000 0.00000 0.00003 0.00003 0.05793 D82 -3.08354 0.00000 0.00000 0.00002 0.00002 -3.08352 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 -3.13542 0.00000 0.00000 0.00000 0.00000 -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 -0.00000 3.13687 D94 -0.00337 -0.00000 0.00000 -0.00000 -0.00000 -0.00337 D95 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D96 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D97 3.13938 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 -0.00029 -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 0.000088 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.151668D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176695 5.334115 7.729665 2 9 0 -0.350243 7.448849 1.367159 3 9 0 2.902101 10.173460 4.808730 4 8 0 2.670617 5.922654 5.014236 5 1 0 1.722399 5.726680 4.969565 6 7 0 5.256580 6.050108 1.667682 7 7 0 4.960317 8.130414 2.528366 8 7 0 4.756779 7.180518 3.485722 9 7 0 1.853442 7.720870 8.754256 10 7 0 -0.050927 9.151661 15.999475 11 6 0 5.256017 7.399775 1.464388 12 6 0 4.935185 5.952675 2.948989 13 6 0 4.376923 7.547805 4.835837 14 6 0 2.858120 7.325575 5.114050 15 6 0 1.977219 8.111076 4.077691 16 6 0 1.169404 7.414361 3.168655 17 6 0 0.428544 8.136950 2.240720 18 6 0 0.421761 9.535105 2.219575 19 6 0 1.247669 10.223560 3.098383 20 6 0 2.010417 9.506299 3.983880 21 6 0 2.502283 7.840483 6.461920 22 6 0 2.169716 7.117857 7.592156 23 6 0 1.760466 5.492727 9.363431 24 6 0 1.630344 6.842887 9.744711 25 6 0 1.271651 7.317442 11.095042 26 6 0 1.089205 6.424426 12.164650 27 6 0 0.749183 6.891363 13.427710 28 6 0 0.586032 8.270403 13.641430 29 6 0 0.767983 9.172694 12.578731 30 6 0 1.107489 8.695578 11.320537 31 6 0 0.234673 8.756462 14.942662 32 1 0 5.485469 7.855342 0.510732 33 1 0 4.821736 5.044085 3.521143 34 1 0 1.137523 6.332842 3.132674 35 1 0 -0.267755 10.037164 1.541540 36 1 0 2.501600 8.917423 6.586177 37 1 0 1.622197 4.614117 9.977533 38 1 0 1.214202 5.357039 12.023980 39 1 0 0.610943 6.195766 14.247447 40 1 0 0.642424 10.236708 12.744393 41 1 0 1.248234 9.386068 10.497895 42 1 0 4.628704 8.596357 4.973001 43 1 0 4.941679 6.938256 5.544476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165123 0.000000 3 F 5.698888 5.463118 0.000000 4 O 2.822036 4.975544 4.262062 0.000000 5 H 2.824650 4.498781 4.603413 0.969288 0.000000 6 N 6.837102 5.786471 5.693135 4.231178 4.847419 7 N 6.528503 5.478593 3.689222 4.036890 4.713969 8 N 5.298782 5.535520 3.761368 2.875874 3.677349 9 N 2.617419 7.713587 4.762568 4.229552 4.279936 10 N 9.376871 14.734104 11.618830 11.768975 11.684780 11 C 7.280306 5.607317 4.941546 4.633314 5.250901 12 C 5.553984 5.716334 5.040545 3.065031 3.802077 13 C 4.256249 5.864095 3.011628 2.363138 3.221936 14 C 3.357334 4.934367 2.864543 1.418911 1.966520 15 C 4.592191 3.633538 2.375553 2.479337 2.558460 16 C 5.113205 2.357096 3.647562 2.808024 2.529297 17 C 6.406281 1.357608 4.106158 4.197903 3.863943 18 C 7.147671 2.382240 3.641883 5.090903 4.874239 19 C 6.798422 3.639983 2.380114 4.918645 4.893733 20 C 5.609427 4.080813 1.385851 3.786821 3.916637 21 C 2.827554 5.852082 2.887157 2.408774 2.702499 22 C 1.789048 6.723863 4.197684 2.885322 3.002240 23 C 1.693398 8.498345 6.630074 4.464158 4.400255 24 C 2.575909 8.629791 6.088841 4.930151 4.904734 25 C 4.009795 9.863038 7.094570 6.393649 6.344697 26 C 4.694732 10.941081 8.452893 7.340372 7.256517 27 C 6.077050 12.123383 9.470693 8.684287 8.593245 28 C 6.789769 12.337312 9.327507 9.180735 9.108408 29 C 6.342917 11.398307 8.119661 8.450110 8.407457 30 C 5.033587 10.136520 6.914361 7.064129 7.037565 31 C 8.216523 13.650870 10.574480 10.608390 10.528798 32 H 8.331720 5.912211 5.524514 5.651568 6.210723 33 H 4.979158 6.096877 5.626133 2.761978 3.488517 34 H 4.817640 2.564363 4.546784 2.461485 2.020812 35 H 8.147815 2.595493 4.554239 6.133746 5.855965 36 H 3.775344 6.125999 2.212995 3.386474 3.660796 37 H 2.424619 9.277109 7.698114 5.238871 5.131041 38 H 4.400916 10.972282 8.837802 7.181752 7.082349 39 H 6.758365 12.976744 10.495752 9.464091 9.355986 40 H 7.178921 11.755807 8.251356 9.081848 9.052881 41 H 4.994343 9.469862 5.976776 6.639949 6.646682 42 H 4.924811 6.253702 2.344227 3.314286 4.084319 43 H 3.872138 6.761295 3.894579 2.543683 3.487435 6 7 8 9 10 6 N 0.000000 7 N 2.270731 0.000000 8 N 2.198384 1.363913 0.000000 9 N 8.036935 6.970087 6.039769 0.000000 10 N 15.594535 14.409244 13.549667 7.626728 0.000000 11 C 1.364892 1.324130 2.093586 8.051261 15.572460 12 C 1.324589 2.218130 1.351854 6.806231 14.332132 13 C 3.613045 2.450349 1.449829 4.663895 12.116312 14 C 4.388266 3.428230 2.505475 3.796938 11.414448 15 C 4.561791 3.361497 2.990372 4.694449 12.137757 16 C 4.562797 3.910719 3.608944 5.635672 13.005282 17 C 5.290861 4.540897 4.604173 6.680540 13.804451 18 C 5.985421 4.760988 5.093093 6.931322 13.793336 19 C 5.961206 4.299993 4.660900 6.214445 13.010515 20 C 5.277083 3.565599 3.633170 5.095968 12.196288 21 C 5.811739 4.647456 3.791578 2.385395 9.960071 22 C 6.765220 5.869812 4.853826 1.346897 8.930321 23 C 8.471011 7.994658 6.809846 2.311787 7.791407 24 C 8.889121 8.051217 7.004537 1.342247 6.875985 25 C 10.313143 9.362432 8.370581 2.445509 5.400651 26 C 11.300153 10.523967 9.452332 3.727682 4.841858 27 C 12.622305 11.750089 10.723226 4.873257 3.516119 28 C 13.042789 11.943792 11.032742 5.078659 2.596673 29 C 12.204468 10.939463 10.127294 4.232330 3.517463 30 C 10.834716 9.615923 8.774797 2.844697 4.841735 31 C 14.448841 13.298061 12.417509 6.479910 1.163874 32 H 2.156338 2.102925 3.136389 9.009184 16.499493 33 H 2.153251 3.245033 2.137714 6.584939 14.011559 34 H 4.380955 4.267342 3.733927 5.834496 13.225457 35 H 6.814015 5.651749 6.098050 7.866890 14.486649 36 H 6.324793 4.809419 4.208978 2.559768 9.756046 37 H 9.182833 8.888053 7.652165 3.346908 7.723499 38 H 11.138853 10.577886 9.422143 4.085024 5.639528 39 H 13.410952 12.648983 11.574646 5.834800 3.499284 40 H 12.708720 11.289282 10.582590 4.870030 3.500518 41 H 10.255151 8.880857 8.145239 2.485847 5.657751 42 H 4.219330 2.510640 2.057426 4.771420 11.991265 43 H 3.989674 3.243225 2.081189 4.522431 11.795434 11 12 13 14 15 11 C 0.000000 12 C 2.097873 0.000000 13 C 3.487318 2.533040 0.000000 14 C 4.367545 3.299476 1.559985 0.000000 15 C 4.252742 3.831740 2.578884 1.570681 0.000000 16 C 4.427769 4.045477 3.617386 2.577636 1.401543 17 C 4.944756 5.057916 4.761452 3.849311 2.402815 18 C 5.338537 5.808343 5.141741 4.381308 2.810676 19 C 5.168225 5.644515 4.468853 3.880050 2.440056 20 C 4.617272 4.717363 3.187771 2.598354 1.398767 21 C 5.722989 4.671564 2.498816 1.486104 2.456311 22 C 6.866896 5.528513 3.557233 2.580321 3.657186 23 C 8.845936 7.171851 5.618567 4.756197 5.902693 24 C 9.056455 7.608961 5.669008 4.814919 5.817538 25 C 10.422641 9.035610 6.990954 6.187829 7.097247 26 C 11.524289 9.997125 8.110645 7.324759 8.308566 27 C 12.794182 11.322868 9.349422 8.587962 9.508871 28 C 13.070849 11.773499 9.614128 8.875319 9.665707 29 C 12.116695 10.975701 8.695810 7.968813 8.651992 30 C 10.771864 9.605081 7.352409 6.592579 7.318258 31 C 14.447089 13.183483 10.989404 10.272854 11.022731 32 H 1.081503 3.141346 4.475487 5.326739 5.009632 33 H 3.157232 1.079707 2.862672 3.405633 4.219889 34 H 4.569848 3.821061 3.856243 2.805677 2.181802 35 H 6.121587 6.762732 6.214687 5.466867 3.896380 36 H 6.010224 5.285944 2.907986 2.197327 2.686573 37 H 9.666342 7.884672 6.529324 5.703768 6.867525 38 H 11.489735 9.826288 8.153015 7.370531 8.444550 39 H 13.654044 12.100136 10.226876 9.473395 10.438346 40 H 12.512871 11.520879 9.149969 8.462041 9.022844 41 H 10.080274 9.075669 6.725088 5.985244 6.586049 42 H 3.759747 3.343592 1.087046 2.183976 2.840327 43 H 4.118122 2.776322 1.092093 2.162522 3.509272 16 17 18 19 20 16 C 0.000000 17 C 1.389990 0.000000 18 C 2.440754 1.398331 0.000000 19 C 2.811168 2.400103 1.388668 0.000000 20 C 2.397519 2.723241 2.374327 1.371260 0.000000 21 C 3.578231 4.712411 5.019742 4.308886 3.026146 22 C 4.544876 5.719099 6.145166 5.539816 4.330091 23 C 6.512855 7.713556 8.316708 7.867311 6.716458 24 C 6.616915 7.709008 8.083093 7.466531 6.358097 25 C 7.927639 8.932046 9.187724 8.508388 7.476998 26 C 9.050653 10.092254 10.441567 9.831365 8.790425 27 C 10.280969 11.260685 11.520368 10.864945 9.880006 28 C 10.523884 11.402578 11.492834 10.742832 9.839949 29 C 9.581357 10.395309 10.371274 9.550467 8.690593 30 C 8.252183 9.122286 9.165290 8.364102 7.436336 31 C 11.887060 12.718519 12.748264 11.977709 11.127014 32 H 5.087970 5.352070 5.602044 5.501213 5.183088 33 H 4.368294 5.523173 6.420524 6.307111 5.294242 34 H 1.082586 2.133785 3.405958 3.892428 3.399606 35 H 3.404706 2.141144 1.089599 2.180599 3.381850 36 H 3.964013 4.877468 4.875908 3.929764 2.712930 37 H 7.376124 8.584488 9.265154 8.884190 7.746485 38 H 9.091279 10.200850 10.686934 10.166142 9.082595 39 H 11.159591 12.164002 12.484257 11.871402 10.874694 40 H 9.996905 10.713630 10.550485 9.664989 8.896712 41 H 7.590231 8.391253 8.320808 7.446756 6.559556 42 H 4.076707 5.031676 5.114781 4.194447 2.943091 43 H 4.483443 5.720145 6.182900 5.515642 4.197929 21 22 23 24 25 21 C 0.000000 22 C 1.382107 0.000000 23 C 3.805393 2.438432 0.000000 24 C 3.540084 2.236074 1.408985 0.000000 25 C 4.822225 3.621681 2.562617 1.475553 0.000000 26 C 6.043437 4.749321 3.027455 2.514765 1.405285 27 C 7.245441 6.010233 4.415568 3.787251 2.428138 28 C 7.443266 6.358469 5.234124 4.279346 2.803978 29 C 6.495996 5.572535 4.986515 3.768731 2.428368 30 C 5.126675 4.185494 3.809843 2.487784 1.406078 31 C 8.826328 7.775562 6.641373 5.712124 4.236777 32 H 6.657046 7.853958 9.890797 10.057506 11.404965 33 H 4.674171 5.282697 6.610974 7.221736 8.668057 34 H 3.901208 4.644206 6.317926 6.649967 8.024135 35 H 6.058767 7.146577 9.270791 9.005454 10.051669 36 H 1.084085 2.088199 4.471125 3.878031 4.939897 37 H 4.852166 3.501216 1.080831 2.240912 2.946129 38 H 6.226006 4.863594 2.719436 2.752450 2.170117 39 H 8.179039 6.897313 5.066486 4.661820 3.410622 40 H 6.976420 6.213325 5.931802 4.635957 3.411509 41 H 4.500063 3.799636 4.087480 2.679751 2.153218 42 H 2.703681 3.884914 6.093864 5.902036 7.098226 43 H 2.757965 3.450945 5.176300 5.349393 6.664959 26 27 28 29 30 26 C 0.000000 27 C 1.388872 0.000000 28 C 2.416959 1.405006 0.000000 29 C 2.797789 2.434253 1.405903 0.000000 30 C 2.423013 2.797097 2.416451 1.387788 0.000000 31 C 3.726388 2.457315 1.432799 2.458829 3.726299 32 H 12.537482 13.791663 14.021126 13.024081 11.692929 33 H 9.515637 10.869139 11.435494 10.747941 9.378677 34 H 9.032569 10.317486 10.700104 9.870629 8.522002 35 H 11.302375 12.337392 12.257966 11.119336 9.965938 36 H 6.271304 7.347275 7.339252 6.243500 4.940336 37 H 2.888734 4.225131 5.278845 5.317569 4.327460 38 H 1.083849 2.130928 3.390934 3.881506 3.413512 39 H 2.149200 1.083944 2.161480 3.416339 3.881033 40 H 3.881908 3.416087 2.161993 1.084129 2.149123 41 H 3.402159 3.880260 3.400740 2.146171 1.083202 42 H 8.304526 9.457261 9.570324 8.548945 7.259478 43 H 7.676736 8.928863 9.290152 8.478985 7.152068 31 32 33 34 35 31 C 0.000000 32 H 15.383871 0.000000 33 H 12.855894 4.172084 0.000000 34 H 12.089867 5.300681 3.922401 0.000000 35 H 13.471552 6.238790 7.399499 4.269486 0.000000 36 H 8.660007 6.851461 5.457125 4.524096 5.862722 37 H 6.613377 10.726170 7.218510 7.073967 10.205259 38 H 4.586313 12.531564 9.241779 8.945020 11.575029 39 H 2.679938 14.670123 11.580619 11.128084 13.302951 40 H 2.681376 13.371179 11.379733 10.386069 11.241537 41 H 4.602137 10.956309 8.960904 7.973765 9.107054 42 H 10.896205 4.603802 3.842368 4.549577 6.150298 43 H 10.667131 5.145419 2.774193 4.544768 7.263947 36 37 38 39 40 36 H 0.000000 37 H 5.549151 0.000000 38 H 6.625966 2.215025 0.000000 39 H 8.347278 4.664377 2.451773 0.000000 40 H 6.566633 6.342634 4.965592 4.311540 0.000000 41 H 4.134258 4.814784 4.308500 4.964203 2.477367 42 H 2.688865 7.067012 8.477517 10.388483 8.886828 43 H 3.310019 6.006044 7.640569 9.749269 9.011225 41 42 43 41 H 0.000000 42 H 6.525004 0.000000 43 H 6.646027 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): 0.3099653 0.0578091 0.0546211 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 2787.7255298566 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-59935.chk" B after Tr= -0.000023 0.000013 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2587. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3365 228. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2180. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2928 230. Error on total polarization charges = 0.01041 SCF Done: E(RB3LYP) = -1754.75209946 A.U. after 5 cycles NFock= 5 Conv=0.52D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001074 -0.000000109 -0.000000410 2 9 -0.000000588 0.000002357 0.000000234 3 9 0.000001156 0.000000057 0.000000469 4 8 -0.000001057 0.000000143 -0.000000312 5 1 -0.000001109 0.000000605 -0.000000330 6 7 -0.000001270 -0.000000573 -0.000000577 7 7 -0.000000157 -0.000000627 -0.000000137 8 7 -0.000000532 -0.000000669 -0.000000278 9 7 0.000000248 -0.000000143 0.000000065 10 7 0.000001686 -0.000000604 0.000000503 11 6 -0.000000626 -0.000000534 -0.000000384 12 6 -0.000001275 -0.000000644 -0.000000616 13 6 -0.000000231 -0.000000763 -0.000000301 14 6 -0.000000253 -0.000000116 -0.000000083 15 6 -0.000000029 0.000000670 0.000000114 16 6 -0.000000460 0.000001232 0.000000035 17 6 -0.000000222 0.000001762 0.000000227 18 6 0.000000571 0.000001813 0.000000596 19 6 0.000000962 0.000001134 0.000000563 20 6 0.000000649 0.000000627 0.000000331 21 6 0.000000065 -0.000000081 0.000000042 22 6 -0.000000165 -0.000000218 -0.000000166 23 6 -0.000000829 -0.000000264 -0.000000344 24 6 -0.000000105 -0.000000290 -0.000000130 25 6 0.000000259 -0.000000353 0.000000076 26 6 -0.000000078 -0.000000462 -0.000000138 27 6 0.000000270 -0.000000499 0.000000027 28 6 0.000001002 -0.000000480 0.000000294 29 6 0.000001360 -0.000000358 0.000000442 30 6 0.000000998 -0.000000292 0.000000306 31 6 0.000001372 -0.000000544 0.000000430 32 1 -0.000000479 -0.000000471 -0.000000276 33 1 -0.000001637 -0.000000703 -0.000000732 34 1 -0.000001011 0.000001243 -0.000000132 35 1 0.000000725 0.000002242 0.000000693 36 1 0.000000656 -0.000000099 0.000000215 37 1 -0.000001217 -0.000000320 -0.000000519 38 1 -0.000000643 -0.000000493 -0.000000330 39 1 0.000000004 -0.000000599 -0.000000118 40 1 0.000001921 -0.000000338 0.000000652 41 1 0.000001269 -0.000000214 0.000000420 42 1 0.000000320 -0.000000880 -0.000000039 43 1 -0.000000447 -0.000001143 -0.000000380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002357 RMS 0.000000734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000072 RMS 0.000000015 Search for a local minimum. Step number 28 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 28 DE= 5.09D-11 DEPred=-1.15D-12 R=-4.42D+01 Trust test=-4.42D+01 RLast= 5.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00035 0.00291 0.00314 0.00678 0.00928 Eigenvalues --- 0.01185 0.01478 0.01503 0.01601 0.01733 Eigenvalues --- 0.01756 0.01781 0.01953 0.01993 0.02017 Eigenvalues --- 0.02019 0.02083 0.02088 0.02105 0.02127 Eigenvalues --- 0.02131 0.02156 0.02159 0.02166 0.02242 Eigenvalues --- 0.02293 0.02317 0.02397 0.02418 0.02429 Eigenvalues --- 0.02508 0.03718 0.04098 0.04757 0.05079 Eigenvalues --- 0.05486 0.06474 0.06707 0.07078 0.07517 Eigenvalues --- 0.07793 0.08264 0.09395 0.11749 0.12926 Eigenvalues --- 0.15060 0.15284 0.15798 0.15977 0.15986 Eigenvalues --- 0.16000 0.16004 0.16008 0.16047 0.16153 Eigenvalues --- 0.16224 0.17578 0.18923 0.19705 0.22046 Eigenvalues --- 0.22443 0.22912 0.23071 0.23541 0.23778 Eigenvalues --- 0.23990 0.24120 0.24194 0.24758 0.24973 Eigenvalues --- 0.25007 0.25130 0.25249 0.25655 0.25795 Eigenvalues --- 0.26618 0.28284 0.31189 0.33187 0.33773 Eigenvalues --- 0.34393 0.34650 0.35014 0.35061 0.35289 Eigenvalues --- 0.35386 0.35403 0.35483 0.35568 0.35689 Eigenvalues --- 0.35931 0.35988 0.36262 0.36572 0.38515 Eigenvalues --- 0.39178 0.39630 0.40521 0.41412 0.41909 Eigenvalues --- 0.42386 0.42718 0.44110 0.44773 0.44965 Eigenvalues --- 0.45527 0.45916 0.46124 0.46212 0.47714 Eigenvalues --- 0.48317 0.49298 0.50548 0.50602 0.51227 Eigenvalues --- 0.52189 0.53059 0.53719 0.54466 0.55320 Eigenvalues --- 0.58800 0.64917 1.25677 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-2.42677711D-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= 3.53447941D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001672 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 3.38081 -0.00000 0.00000 -0.00000 -0.00000 3.38081 R2 3.20006 -0.00000 0.00000 0.00000 0.00000 3.20006 R3 2.56551 -0.00000 0.00000 -0.00000 -0.00000 2.56551 R4 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R5 1.83169 -0.00000 0.00000 -0.00000 -0.00000 1.83169 R6 2.68135 -0.00000 0.00000 -0.00000 -0.00000 2.68135 R7 2.57927 0.00000 0.00000 -0.00000 -0.00000 2.57927 R8 2.50311 0.00000 0.00000 0.00000 0.00000 2.50311 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 2.55463 -0.00000 0.00000 -0.00000 -0.00000 2.55463 R12 2.73978 -0.00000 0.00000 -0.00000 -0.00000 2.73978 R13 2.54527 0.00000 0.00000 0.00000 0.00000 2.54527 R14 2.53648 0.00000 0.00000 0.00000 0.00000 2.53648 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 0.00000 0.00000 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 2.96816 0.00000 0.00000 0.00000 0.00000 2.96816 R22 2.80833 -0.00000 0.00000 -0.00000 -0.00000 2.80833 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 2.62670 R26 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R27 2.64246 -0.00000 0.00000 -0.00000 -0.00000 2.64246 R28 2.62420 -0.00000 0.00000 -0.00000 -0.00000 2.62420 R29 2.05904 -0.00000 0.00000 -0.00000 -0.00000 2.05904 R30 2.59130 -0.00000 0.00000 0.00000 0.00000 2.59130 R31 2.61180 -0.00000 0.00000 -0.00000 -0.00000 2.61180 R32 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R33 2.66260 0.00000 0.00000 0.00000 0.00000 2.66260 R34 2.04247 0.00000 0.00000 0.00000 0.00000 2.04247 R35 2.78839 0.00000 0.00000 0.00000 0.00000 2.78839 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 1.90966 -0.00000 0.00000 -0.00000 -0.00000 1.90966 A3 1.78924 0.00000 0.00000 0.00000 0.00000 1.78924 A4 1.78549 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 2.11333 A7 2.25802 0.00000 0.00000 0.00000 0.00000 2.25802 A8 1.96367 -0.00000 0.00000 0.00000 0.00000 1.96367 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 2.12174 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 -0.00000 -0.00000 2.14130 A15 1.96608 -0.00000 0.00000 -0.00000 -0.00000 1.96608 A16 1.87672 -0.00000 0.00000 -0.00000 -0.00000 1.87672 A17 1.90431 0.00000 0.00000 0.00000 0.00000 1.90432 A18 1.91815 0.00000 0.00000 -0.00000 -0.00000 1.91815 A19 1.88414 -0.00000 0.00000 0.00000 0.00000 1.88414 A20 1.91424 -0.00000 0.00000 -0.00000 -0.00000 1.91424 A21 1.83067 0.00000 0.00000 0.00000 0.00000 1.83067 A22 1.95405 0.00000 0.00000 0.00000 0.00000 1.95405 A23 1.95491 -0.00000 0.00000 -0.00000 -0.00000 1.95491 A24 1.93598 -0.00000 0.00000 -0.00000 -0.00000 1.93598 A25 1.92359 0.00000 0.00000 0.00000 0.00000 1.92359 A26 1.86594 0.00000 0.00000 0.00000 0.00000 1.86594 A27 2.09740 0.00000 0.00000 -0.00000 -0.00000 2.09740 A28 2.12913 0.00000 0.00000 -0.00000 -0.00000 2.12913 A29 2.05559 -0.00000 0.00000 0.00000 0.00000 2.05559 A30 2.07348 0.00000 0.00000 0.00000 0.00000 2.07348 A31 2.13548 -0.00000 0.00000 -0.00000 -0.00000 2.13548 A32 2.07311 -0.00000 0.00000 -0.00000 -0.00000 2.07311 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 2.07516 0.00000 0.00000 -0.00000 -0.00000 2.07516 A37 2.06371 -0.00000 0.00000 0.00000 0.00000 2.06371 A38 2.14330 0.00000 0.00000 0.00000 0.00000 2.14330 A39 2.07164 0.00000 0.00000 0.00000 0.00000 2.07164 A40 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 A41 2.08339 0.00000 0.00000 0.00000 0.00000 2.08339 A42 2.15538 -0.00000 0.00000 -0.00000 -0.00000 2.15538 A43 2.23719 0.00000 0.00000 -0.00000 -0.00000 2.23719 A44 2.03567 -0.00000 0.00000 0.00000 0.00000 2.03567 A45 2.01033 0.00000 0.00000 -0.00000 -0.00000 2.01033 A46 1.96165 -0.00000 0.00000 -0.00000 -0.00000 1.96165 A47 2.19347 0.00000 0.00000 0.00000 0.00000 2.19347 A48 2.12702 -0.00000 0.00000 -0.00000 -0.00000 2.12702 A49 1.95361 -0.00000 0.00000 -0.00000 -0.00000 1.95361 A50 2.09841 -0.00000 0.00000 -0.00000 -0.00000 2.09841 A51 2.23115 0.00000 0.00000 0.00000 0.00000 2.23115 A52 1.99519 0.00000 0.00000 -0.00000 -0.00000 1.99519 A53 2.10055 -0.00000 0.00000 -0.00000 -0.00000 2.10055 A54 2.18741 0.00000 0.00000 0.00000 0.00000 2.18741 A55 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A56 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A57 2.07787 -0.00000 0.00000 -0.00000 -0.00000 2.07787 A58 2.10636 -0.00000 0.00000 0.00000 0.00000 2.10636 A59 2.10838 0.00000 0.00000 0.00000 0.00000 2.10838 A60 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 A61 2.09064 0.00000 0.00000 0.00000 0.00000 2.09064 A62 2.09812 -0.00000 0.00000 -0.00000 -0.00000 2.09812 A63 2.09442 -0.00000 0.00000 -0.00000 -0.00000 2.09442 A64 2.09430 -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 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A68 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A69 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A70 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A71 2.08039 -0.00000 0.00000 -0.00000 -0.00000 2.08039 A72 2.09575 0.00000 0.00000 -0.00000 -0.00000 2.09575 A73 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00681 0.00000 0.00000 0.00000 0.00000 -0.00681 D2 3.08624 -0.00000 0.00000 0.00000 0.00000 3.08624 D3 0.00170 -0.00000 0.00000 0.00000 0.00000 0.00170 D4 3.13770 0.00000 0.00000 0.00000 0.00000 3.13770 D5 -2.91227 0.00000 0.00000 0.00000 0.00000 -2.91227 D6 -0.81136 0.00000 0.00000 0.00000 0.00000 -0.81136 D7 1.28447 0.00000 0.00000 0.00000 0.00000 1.28447 D8 0.00205 0.00000 0.00000 0.00000 0.00000 0.00206 D9 3.13619 -0.00000 0.00000 0.00000 0.00000 3.13619 D10 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00401 D11 3.13782 -0.00000 0.00000 -0.00000 -0.00000 3.13782 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 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D15 -3.13358 0.00000 0.00000 0.00000 0.00000 -3.13358 D16 0.00477 0.00000 0.00000 0.00000 0.00000 0.00478 D17 -3.13705 0.00000 0.00000 0.00000 0.00000 -3.13705 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 1.78871 0.00000 0.00000 0.00001 0.00001 1.78872 D21 -0.32730 0.00000 0.00000 0.00001 0.00001 -0.32730 D22 -2.40234 0.00000 0.00000 0.00001 0.00001 -2.40234 D23 -1.32386 0.00000 0.00000 0.00001 0.00001 -1.32385 D24 2.84332 0.00000 0.00000 0.00001 0.00001 2.84332 D25 0.76828 0.00000 0.00000 0.00001 0.00001 0.76828 D26 0.01026 -0.00000 0.00000 -0.00000 -0.00000 0.01026 D27 -3.08491 -0.00000 0.00000 -0.00000 -0.00000 -3.08491 D28 -0.00914 0.00000 0.00000 0.00000 0.00000 -0.00913 D29 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D30 1.13028 0.00000 0.00000 0.00001 0.00001 1.13029 D31 -0.98258 0.00000 0.00000 0.00001 0.00001 -0.98258 D32 -3.04564 0.00000 0.00000 0.00001 0.00001 -3.04563 D33 -3.06067 0.00000 0.00000 0.00000 0.00000 -3.06066 D34 1.10966 0.00000 0.00000 0.00000 0.00000 1.10966 D35 -0.95340 0.00000 0.00000 0.00000 0.00000 -0.95339 D36 -0.97347 0.00000 0.00000 0.00000 0.00000 -0.97346 D37 -3.08633 -0.00000 0.00000 0.00000 0.00000 -3.08632 D38 1.13380 0.00000 0.00000 0.00000 0.00000 1.13380 D39 -0.03738 -0.00000 0.00000 -0.00000 -0.00000 -0.03738 D40 -3.12847 -0.00000 0.00000 -0.00000 -0.00000 -3.12847 D41 2.00105 -0.00000 0.00000 -0.00000 -0.00000 2.00105 D42 -1.09004 -0.00000 0.00000 -0.00000 -0.00000 -1.09004 D43 -2.18443 -0.00000 0.00000 -0.00000 -0.00000 -2.18443 D44 1.00766 0.00000 0.00000 -0.00000 -0.00000 1.00766 D45 0.12740 -0.00000 0.00000 -0.00000 -0.00000 0.12740 D46 -3.01582 -0.00000 0.00000 -0.00000 -0.00000 -3.01582 D47 -1.90364 -0.00000 0.00000 -0.00000 -0.00000 -1.90364 D48 1.23633 -0.00000 0.00000 -0.00000 -0.00000 1.23633 D49 2.27392 0.00000 0.00000 -0.00000 -0.00000 2.27392 D50 -0.86930 0.00000 0.00000 0.00000 0.00000 -0.86930 D51 -3.11223 0.00000 0.00000 0.00000 0.00000 -3.11223 D52 -0.02213 0.00000 0.00000 0.00000 0.00000 -0.02213 D53 -0.01904 0.00000 0.00000 -0.00000 -0.00000 -0.01904 D54 3.07105 0.00000 0.00000 -0.00000 -0.00000 3.07105 D55 0.04797 -0.00000 0.00000 -0.00000 -0.00000 0.04797 D56 -3.13257 -0.00000 0.00000 -0.00000 -0.00000 -3.13257 D57 -3.04428 -0.00000 0.00000 -0.00000 -0.00000 -3.04428 D58 0.05837 -0.00000 0.00000 -0.00000 -0.00000 0.05837 D59 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D60 -0.04556 -0.00000 0.00000 0.00000 0.00000 -0.04556 D61 0.05053 -0.00000 0.00000 -0.00000 -0.00000 0.05053 D62 -3.13752 0.00000 0.00000 0.00000 0.00000 -3.13752 D63 -3.11542 0.00000 0.00000 0.00000 0.00000 -3.11542 D64 0.07331 -0.00000 0.00000 -0.00000 -0.00000 0.07331 D65 0.07329 0.00000 0.00000 -0.00000 -0.00000 0.07329 D66 -3.02116 -0.00000 0.00000 -0.00000 -0.00000 -3.02116 D67 -0.03429 -0.00000 0.00000 -0.00000 -0.00000 -0.03429 D68 3.05789 0.00000 0.00000 0.00000 0.00000 3.05789 D69 3.07057 0.00000 0.00000 0.00000 0.00000 3.07057 D70 -0.03123 0.00000 0.00000 0.00000 0.00000 -0.03123 D71 0.06481 0.00000 0.00000 0.00000 0.00000 0.06481 D72 -3.12964 -0.00000 0.00000 0.00000 0.00000 -3.12963 D73 -3.07518 0.00000 0.00000 -0.00000 -0.00000 -3.07518 D74 0.01356 -0.00000 0.00000 0.00000 0.00000 0.01356 D75 0.00378 -0.00000 0.00000 -0.00000 -0.00000 0.00378 D76 3.13672 0.00000 0.00000 0.00000 0.00000 3.13672 D77 -3.13170 -0.00000 0.00000 -0.00000 -0.00000 -3.13170 D78 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D79 -3.09280 -0.00000 0.00000 -0.00003 -0.00003 -3.09282 D80 0.04894 -0.00000 0.00000 -0.00002 -0.00002 0.04892 D81 0.05793 -0.00000 0.00000 -0.00003 -0.00003 0.05790 D82 -3.08352 -0.00000 0.00000 -0.00003 -0.00003 -3.08355 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 -3.13542 -0.00000 0.00000 -0.00000 -0.00000 -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 3.13687 -0.00000 0.00000 0.00000 0.00000 3.13688 D94 -0.00337 0.00000 0.00000 0.00000 0.00000 -0.00337 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 3.13938 -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 -0.00029 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 0.000097 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.163964D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176703 5.334113 7.729669 2 9 0 -0.350241 7.448833 1.367160 3 9 0 2.902094 10.173457 4.808730 4 8 0 2.670622 5.922650 5.014240 5 1 0 1.722405 5.726675 4.969569 6 7 0 5.256575 6.050125 1.667673 7 7 0 4.960320 8.130427 2.528369 8 7 0 4.756778 7.180526 3.485719 9 7 0 1.853443 7.720868 8.754258 10 7 0 -0.050929 9.151667 15.999474 11 6 0 5.256017 7.399793 1.464387 12 6 0 4.935179 5.952685 2.948979 13 6 0 4.376924 7.547806 4.835837 14 6 0 2.858121 7.325572 5.114052 15 6 0 1.977218 8.111070 4.077692 16 6 0 1.169405 7.414352 3.168656 17 6 0 0.428544 8.136938 2.240720 18 6 0 0.421756 9.535093 2.219574 19 6 0 1.247663 10.223551 3.098381 20 6 0 2.010412 9.506293 3.983879 21 6 0 2.502284 7.840480 6.461921 22 6 0 2.169720 7.117854 7.592158 23 6 0 1.760473 5.492726 9.363435 24 6 0 1.630347 6.842886 9.744714 25 6 0 1.271651 7.317442 11.095044 26 6 0 1.089178 6.424425 12.164646 27 6 0 0.749155 6.891364 13.427705 28 6 0 0.586031 8.270406 13.641430 29 6 0 0.768010 9.172698 12.578736 30 6 0 1.107516 8.695581 11.320543 31 6 0 0.234671 8.756467 14.942662 32 1 0 5.485472 7.855366 0.510735 33 1 0 4.821727 5.044092 3.521127 34 1 0 1.137527 6.332833 3.132677 35 1 0 -0.267760 10.037149 1.541538 36 1 0 2.501598 8.917420 6.586178 37 1 0 1.622207 4.614115 9.977537 38 1 0 1.214151 5.357035 12.023972 39 1 0 0.610893 6.195766 14.247437 40 1 0 0.642473 10.236714 12.744402 41 1 0 1.248283 9.386071 10.497905 42 1 0 4.628703 8.596358 4.973005 43 1 0 4.941682 6.938256 5.544473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165124 0.000000 3 F 5.698888 5.463118 0.000000 4 O 2.822036 4.975544 4.262062 0.000000 5 H 2.824650 4.498782 4.603413 0.969288 0.000000 6 N 6.837110 5.786456 5.693126 4.231183 4.847421 7 N 6.528507 5.478597 3.689216 4.036897 4.713976 8 N 5.298786 5.535515 3.761363 2.875877 3.677352 9 N 2.617419 7.713588 4.762568 4.229551 4.279936 10 N 9.376872 14.734104 11.618827 11.768974 11.684780 11 C 7.280313 5.607315 4.941537 4.633321 5.250908 12 C 5.553991 5.716316 5.040538 3.065032 3.802076 13 C 4.256250 5.864094 3.011628 2.363138 3.221936 14 C 3.357334 4.934367 2.864543 1.418911 1.966520 15 C 4.592192 3.633538 2.375553 2.479337 2.558460 16 C 5.113206 2.357096 3.647563 2.808025 2.529298 17 C 6.406282 1.357608 4.106158 4.197904 3.863943 18 C 7.147672 2.382240 3.641883 5.090903 4.874239 19 C 6.798422 3.639983 2.380114 4.918646 4.893733 20 C 5.609427 4.080814 1.385851 3.786821 3.916637 21 C 2.827554 5.852083 2.887156 2.408774 2.702499 22 C 1.789048 6.723864 4.197684 2.885321 3.002240 23 C 1.693398 8.498345 6.630074 4.464158 4.400254 24 C 2.575909 8.629791 6.088841 4.930151 4.904733 25 C 4.009796 9.863038 7.094569 6.393649 6.344696 26 C 4.694733 10.941071 8.452893 7.340372 7.256512 27 C 6.077050 12.123373 9.470692 8.684287 8.593241 28 C 6.789769 12.337312 9.327504 9.180734 9.108407 29 C 6.342918 11.398317 8.119657 8.450110 8.407460 30 C 5.033588 10.136531 6.914358 7.064128 7.037568 31 C 8.216523 13.650870 10.574478 10.608390 10.528797 32 H 8.331727 5.912214 5.524505 5.651577 6.210733 33 H 4.979165 6.096852 5.626126 2.761974 3.488509 34 H 4.817641 2.564363 4.546784 2.461485 2.020812 35 H 8.147816 2.595493 4.554239 6.133746 5.855966 36 H 3.775344 6.126000 2.212995 3.386474 3.660796 37 H 2.424618 9.277110 7.698114 5.238870 5.131040 38 H 4.400917 10.972264 8.837804 7.181753 7.082341 39 H 6.758366 12.976729 10.495753 9.464091 9.355979 40 H 7.178921 11.755823 8.251350 9.081847 9.052886 41 H 4.994343 9.469882 5.976770 6.639949 6.646689 42 H 4.924809 6.253704 2.344229 3.314286 4.084319 43 H 3.872139 6.761293 3.894582 2.543681 3.487433 6 7 8 9 10 6 N 0.000000 7 N 2.270731 0.000000 8 N 2.198384 1.363913 0.000000 9 N 8.036938 6.970086 6.039770 0.000000 10 N 15.594539 14.409240 13.549667 7.626727 0.000000 11 C 1.364892 1.324130 2.093586 8.051261 15.572459 12 C 1.324589 2.218130 1.351854 6.806234 14.332137 13 C 3.613046 2.450348 1.449829 4.663896 12.116312 14 C 4.388265 3.428233 2.505475 3.796938 11.414447 15 C 4.561783 3.361498 2.990368 4.694449 12.137755 16 C 4.562787 3.910724 3.608940 5.635672 13.005281 17 C 5.290846 4.540900 4.604168 6.680540 13.804451 18 C 5.985404 4.760987 5.093086 6.931323 13.793335 19 C 5.961190 4.299989 4.660893 6.214445 13.010514 20 C 5.277071 3.565595 3.633164 5.095968 12.196286 21 C 5.811739 4.647455 3.791578 2.385394 9.960071 22 C 6.765223 5.869813 4.853827 1.346898 8.930321 23 C 8.471019 7.994661 6.809850 2.311787 7.791408 24 C 8.889127 8.051217 7.004540 1.342247 6.875986 25 C 10.313148 9.362432 8.370584 2.445509 5.400651 26 C 11.300165 10.523973 9.452341 3.727682 4.841858 27 C 12.622316 11.750094 10.723234 4.873258 3.516119 28 C 13.042794 11.943789 11.032743 5.078659 2.596673 29 C 12.204466 10.939455 10.127289 4.232329 3.517463 30 C 10.834714 9.615915 8.774792 2.844695 4.841735 31 C 14.448845 13.298057 12.417511 6.479910 1.163874 32 H 2.156338 2.102925 3.136389 9.009184 16.499490 33 H 2.153251 3.245033 2.137714 6.584944 14.011569 34 H 4.380949 4.267349 3.733925 5.834497 13.225457 35 H 6.813996 5.651747 6.098043 7.866892 14.486649 36 H 6.324790 4.809416 4.208976 2.559768 9.756045 37 H 9.182842 8.888056 7.652169 3.346908 7.723502 38 H 11.138873 10.577899 9.422159 4.085025 5.639527 39 H 13.410967 12.648991 11.574657 5.834800 3.499284 40 H 12.708713 11.289268 10.582580 4.870029 3.500518 41 H 10.255142 8.880842 8.145227 2.485845 5.657751 42 H 4.219329 2.510638 2.057426 4.771417 11.991261 43 H 3.989676 3.243224 2.081190 4.522435 11.795439 11 12 13 14 15 11 C 0.000000 12 C 2.097873 0.000000 13 C 3.487318 2.533040 0.000000 14 C 4.367546 3.299473 1.559985 0.000000 15 C 4.252740 3.831729 2.578884 1.570682 0.000000 16 C 4.427769 4.045464 3.617385 2.577636 1.401543 17 C 4.944752 5.057900 4.761451 3.849311 2.402816 18 C 5.338528 5.808327 5.141740 4.381308 2.810676 19 C 5.168215 5.644501 4.468852 3.880050 2.440056 20 C 4.617264 4.717351 3.187771 2.598354 1.398767 21 C 5.722989 4.671564 2.498816 1.486104 2.456311 22 C 6.866898 5.528516 3.557233 2.580320 3.657186 23 C 8.845942 7.171859 5.618568 4.756198 5.902693 24 C 9.056458 7.608967 5.669009 4.814919 5.817538 25 C 10.422643 9.035616 6.990955 6.187828 7.097246 26 C 11.524297 9.997138 8.110653 7.324760 8.308563 27 C 12.794189 11.322880 9.349428 8.587963 9.508868 28 C 13.070849 11.773504 9.614129 8.875319 9.665706 29 C 12.116689 10.975700 8.695805 7.968812 8.651994 30 C 10.771858 9.605080 7.352402 6.592578 7.318260 31 C 14.447088 13.183489 10.989405 10.272854 11.022730 32 H 1.081503 3.141346 4.475487 5.326742 5.009632 33 H 3.157232 1.079707 2.862673 3.405628 4.219875 34 H 4.569852 3.821049 3.856242 2.805677 2.181802 35 H 6.121577 6.762714 6.214686 5.466867 3.896380 36 H 6.010221 5.285942 2.907986 2.197327 2.686574 37 H 9.666348 7.884680 6.529324 5.703768 6.867525 38 H 11.489750 9.826308 8.153029 7.370534 8.444545 39 H 13.654055 12.100153 10.226887 9.473396 10.438341 40 H 12.512859 11.520874 9.149959 8.462038 9.022847 41 H 10.080262 9.075661 6.725074 5.985242 6.586055 42 H 3.759745 3.343592 1.087046 2.183976 2.840328 43 H 4.118122 2.776325 1.092093 2.162522 3.509272 16 17 18 19 20 16 C 0.000000 17 C 1.389990 0.000000 18 C 2.440754 1.398331 0.000000 19 C 2.811168 2.400102 1.388668 0.000000 20 C 2.397519 2.723241 2.374327 1.371260 0.000000 21 C 3.578232 4.712412 5.019743 4.308887 3.026147 22 C 4.544877 5.719100 6.145167 5.539817 4.330091 23 C 6.512855 7.713556 8.316709 7.867311 6.716458 24 C 6.616915 7.709009 8.083093 7.466531 6.358097 25 C 7.927639 8.932046 9.187724 8.508388 7.476998 26 C 9.050647 10.092246 10.441560 9.831360 8.790422 27 C 10.280963 11.260678 11.520360 10.864940 9.880003 28 C 10.523884 11.402578 11.492833 10.742831 9.839947 29 C 9.581362 10.395317 10.371281 9.550471 8.690594 30 C 8.252190 9.122295 9.165298 8.364107 7.436337 31 C 11.887060 12.718518 12.748263 11.977707 11.127012 32 H 5.087973 5.352070 5.602038 5.501203 5.183081 33 H 4.368274 5.523150 6.420504 6.307094 5.294229 34 H 1.082586 2.133785 3.405958 3.892428 3.399606 35 H 3.404706 2.141144 1.089599 2.180599 3.381850 36 H 3.964014 4.877469 4.875909 3.929765 2.712930 37 H 7.376124 8.584488 9.265155 8.884190 7.746485 38 H 9.091268 10.200835 10.686920 10.166133 9.082591 39 H 11.159582 12.163990 12.484245 11.871394 10.874689 40 H 9.996914 10.713643 10.550497 9.664996 8.896715 41 H 7.590243 8.391270 8.320825 7.446767 6.559560 42 H 4.076708 5.031678 5.114783 4.194449 2.943093 43 H 4.483441 5.720143 6.182900 5.515642 4.197929 21 22 23 24 25 21 C 0.000000 22 C 1.382107 0.000000 23 C 3.805393 2.438432 0.000000 24 C 3.540084 2.236074 1.408985 0.000000 25 C 4.822224 3.621681 2.562617 1.475554 0.000000 26 C 6.043438 4.749322 3.027455 2.514766 1.405285 27 C 7.245442 6.010234 4.415569 3.787252 2.428138 28 C 7.443265 6.358469 5.234125 4.279346 2.803978 29 C 6.495994 5.572534 4.986516 3.768731 2.428368 30 C 5.126673 4.185493 3.809843 2.487784 1.406078 31 C 8.826327 7.775562 6.641374 5.712125 4.236777 32 H 6.657046 7.853960 9.890803 10.057508 11.404966 33 H 4.674171 5.282700 6.610983 7.221744 8.668066 34 H 3.901209 4.644206 6.317926 6.649967 8.024135 35 H 6.058768 7.146579 9.270792 9.005455 10.051670 36 H 1.084085 2.088199 4.471125 3.878031 4.939896 37 H 4.852166 3.501216 1.080831 2.240913 2.946131 38 H 6.226009 4.863596 2.719437 2.752451 2.170117 39 H 8.179040 6.897314 5.066486 4.661821 3.410622 40 H 6.976417 6.213323 5.931803 4.635957 3.411509 41 H 4.500059 3.799634 4.087481 2.679750 2.153218 42 H 2.703679 3.884911 6.093862 5.902034 7.098224 43 H 2.757967 3.450948 5.176303 5.349398 6.664964 26 27 28 29 30 26 C 0.000000 27 C 1.388872 0.000000 28 C 2.416959 1.405006 0.000000 29 C 2.797789 2.434253 1.405903 0.000000 30 C 2.423013 2.797097 2.416451 1.387788 0.000000 31 C 3.726388 2.457315 1.432799 2.458829 3.726299 32 H 12.537489 13.791669 14.021124 13.024073 11.692922 33 H 9.515653 10.869155 11.435503 10.747943 9.378679 34 H 9.032563 10.317480 10.700104 9.870634 8.522009 35 H 11.302366 12.337384 12.257966 11.119345 9.965949 36 H 6.271305 7.347276 7.339251 6.243497 4.940333 37 H 2.888735 4.225132 5.278847 5.317571 4.327462 38 H 1.083849 2.130928 3.390934 3.881505 3.413512 39 H 2.149200 1.083944 2.161480 3.416339 3.881033 40 H 3.881908 3.416087 2.161993 1.084129 2.149123 41 H 3.402159 3.880260 3.400740 2.146171 1.083201 42 H 8.304531 9.457265 9.570320 8.548934 7.259466 43 H 7.676750 8.928876 9.290157 8.478982 7.152063 31 32 33 34 35 31 C 0.000000 32 H 15.383868 0.000000 33 H 12.855903 4.172084 0.000000 34 H 12.089867 5.300689 3.922381 0.000000 35 H 13.471551 6.238783 7.399477 4.269486 0.000000 36 H 8.660005 6.851457 5.457124 4.524097 5.862723 37 H 6.613380 10.726177 7.218520 7.073968 10.205261 38 H 4.586313 12.531579 9.241802 8.945009 11.575013 39 H 2.679938 14.670133 11.580639 11.128074 13.302937 40 H 2.681376 13.371166 11.379731 10.386079 11.241553 41 H 4.602137 10.956295 8.960899 7.973777 9.107074 42 H 10.896202 4.603800 3.842369 4.549578 6.150300 43 H 10.667136 5.145418 2.774198 4.544765 7.263946 36 37 38 39 40 36 H 0.000000 37 H 5.549151 0.000000 38 H 6.625969 2.215025 0.000000 39 H 8.347279 4.664378 2.451773 0.000000 40 H 6.566628 6.342636 4.965591 4.311540 0.000000 41 H 4.134253 4.814786 4.308500 4.964202 2.477367 42 H 2.688863 7.067009 8.477530 10.388491 8.886811 43 H 3.310023 6.006047 7.640592 9.749288 9.011215 41 42 43 41 H 0.000000 42 H 6.524984 0.000000 43 H 6.646013 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): 0.3099657 0.0578090 0.0546211 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 2787.7256801992 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-59935.chk" B after Tr= 0.000026 -0.000015 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 3.55D-15 for 2522. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1915 1871. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2522. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 944 575. Error on total polarization charges = 0.01041 SCF Done: E(RB3LYP) = -1754.75209946 A.U. after 5 cycles NFock= 5 Conv=0.52D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001089 -0.000000172 -0.000000437 2 9 -0.000000593 0.000002356 0.000000232 3 9 0.000001153 0.000000031 0.000000445 4 8 -0.000001032 0.000000103 -0.000000396 5 1 -0.000001133 0.000000591 -0.000000333 6 7 -0.000001384 -0.000000624 -0.000000555 7 7 -0.000000058 -0.000000570 -0.000000190 8 7 -0.000000619 -0.000000698 -0.000000366 9 7 0.000000228 -0.000000189 0.000000085 10 7 0.000001676 -0.000000592 0.000000533 11 6 -0.000000633 -0.000000481 -0.000000304 12 6 -0.000001088 -0.000000710 -0.000000601 13 6 -0.000000319 -0.000000715 -0.000000256 14 6 -0.000000232 -0.000000021 -0.000000062 15 6 -0.000000033 0.000000683 0.000000120 16 6 -0.000000443 0.000001251 0.000000069 17 6 -0.000000204 0.000001708 0.000000239 18 6 0.000000577 0.000001825 0.000000567 19 6 0.000001002 0.000001155 0.000000619 20 6 0.000000612 0.000000608 0.000000333 21 6 0.000000077 -0.000000067 -0.000000017 22 6 -0.000000166 -0.000000160 -0.000000084 23 6 -0.000000816 -0.000000222 -0.000000334 24 6 -0.000000119 -0.000000271 -0.000000083 25 6 0.000000266 -0.000000349 0.000000056 26 6 -0.000000067 -0.000000442 -0.000000167 27 6 0.000000280 -0.000000495 0.000000021 28 6 0.000001000 -0.000000466 0.000000289 29 6 0.000001353 -0.000000369 0.000000435 30 6 0.000000990 -0.000000321 0.000000313 31 6 0.000001386 -0.000000561 0.000000378 32 1 -0.000000492 -0.000000478 -0.000000278 33 1 -0.000001631 -0.000000701 -0.000000730 34 1 -0.000001013 0.000001236 -0.000000126 35 1 0.000000706 0.000002252 0.000000694 36 1 0.000000657 -0.000000112 0.000000213 37 1 -0.000001220 -0.000000318 -0.000000513 38 1 -0.000000636 -0.000000492 -0.000000331 39 1 0.000000007 -0.000000605 -0.000000111 40 1 0.000001914 -0.000000339 0.000000651 41 1 0.000001261 -0.000000217 0.000000428 42 1 0.000000341 -0.000000889 -0.000000063 43 1 -0.000000469 -0.000001153 -0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002356 RMS 0.000000734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000057 RMS 0.000000019 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= -2.86D-11 DEPred=-1.16D-12 R= 2.46D+01 Trust test= 2.46D+01 RLast= 5.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00038 0.00295 0.00303 0.00675 0.00925 Eigenvalues --- 0.01186 0.01475 0.01502 0.01601 0.01733 Eigenvalues --- 0.01756 0.01783 0.01953 0.01992 0.02016 Eigenvalues --- 0.02019 0.02083 0.02088 0.02099 0.02127 Eigenvalues --- 0.02131 0.02154 0.02159 0.02166 0.02242 Eigenvalues --- 0.02299 0.02319 0.02401 0.02418 0.02429 Eigenvalues --- 0.02512 0.03749 0.04105 0.04755 0.05085 Eigenvalues --- 0.05481 0.06471 0.06691 0.07085 0.07511 Eigenvalues --- 0.07789 0.08263 0.09396 0.11696 0.12913 Eigenvalues --- 0.14894 0.15254 0.15798 0.15972 0.15985 Eigenvalues --- 0.16000 0.16004 0.16008 0.16051 0.16150 Eigenvalues --- 0.16225 0.17571 0.18888 0.19663 0.22045 Eigenvalues --- 0.22441 0.22908 0.23069 0.23485 0.23778 Eigenvalues --- 0.23976 0.24121 0.24200 0.24717 0.24977 Eigenvalues --- 0.25015 0.25120 0.25244 0.25659 0.25798 Eigenvalues --- 0.26614 0.28280 0.31183 0.33200 0.33706 Eigenvalues --- 0.34396 0.34647 0.34985 0.35043 0.35289 Eigenvalues --- 0.35386 0.35403 0.35480 0.35571 0.35684 Eigenvalues --- 0.35937 0.35987 0.36270 0.36560 0.38426 Eigenvalues --- 0.39204 0.39648 0.40465 0.41413 0.41910 Eigenvalues --- 0.42378 0.42591 0.44098 0.44776 0.44955 Eigenvalues --- 0.45546 0.45930 0.46123 0.46223 0.47733 Eigenvalues --- 0.48330 0.49304 0.50560 0.50599 0.51212 Eigenvalues --- 0.52168 0.53038 0.53593 0.54353 0.55345 Eigenvalues --- 0.58808 0.64958 1.25622 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-5.71588217D-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= 3.80392304D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005328 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 3.38081 0.00000 0.00000 0.00000 0.00000 3.38081 R2 3.20006 0.00000 0.00000 -0.00000 -0.00000 3.20006 R3 2.56551 -0.00000 0.00000 -0.00000 -0.00000 2.56551 R4 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R5 1.83169 -0.00000 0.00000 -0.00000 -0.00000 1.83169 R6 2.68135 0.00000 0.00000 0.00000 0.00000 2.68135 R7 2.57927 0.00000 0.00000 0.00000 0.00000 2.57927 R8 2.50311 -0.00000 0.00000 -0.00000 -0.00000 2.50311 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 2.55463 0.00000 0.00000 0.00000 0.00000 2.55463 R12 2.73978 0.00000 0.00000 -0.00000 -0.00000 2.73978 R13 2.54527 0.00000 0.00000 0.00000 0.00000 2.54527 R14 2.53648 -0.00000 0.00000 -0.00000 -0.00000 2.53648 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 0.00000 0.00000 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 2.96816 0.00000 0.00000 -0.00000 -0.00000 2.96816 R22 2.80833 0.00000 0.00000 0.00000 0.00000 2.80833 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 2.62670 R26 2.04579 0.00000 0.00000 -0.00000 -0.00000 2.04579 R27 2.64246 0.00000 0.00000 0.00000 0.00000 2.64246 R28 2.62420 -0.00000 0.00000 0.00000 0.00000 2.62420 R29 2.05904 0.00000 0.00000 0.00000 0.00000 2.05904 R30 2.59130 -0.00000 0.00000 -0.00000 -0.00000 2.59130 R31 2.61180 0.00000 0.00000 -0.00000 -0.00000 2.61180 R32 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R33 2.66260 -0.00000 0.00000 -0.00000 -0.00000 2.66260 R34 2.04247 0.00000 0.00000 -0.00000 -0.00000 2.04247 R35 2.78839 -0.00000 0.00000 -0.00000 -0.00000 2.78839 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 1.90966 0.00000 0.00000 0.00000 0.00000 1.90966 A3 1.78924 0.00000 0.00000 0.00000 0.00000 1.78924 A4 1.78549 -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 2.11333 A7 2.25802 -0.00000 0.00000 -0.00000 -0.00000 2.25802 A8 1.96367 0.00000 0.00000 -0.00000 -0.00000 1.96367 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 2.12174 -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 -0.00000 -0.00000 2.14130 A15 1.96608 0.00000 0.00000 0.00000 0.00000 1.96608 A16 1.87672 -0.00000 0.00000 0.00000 0.00000 1.87672 A17 1.90432 -0.00000 0.00000 -0.00000 -0.00000 1.90431 A18 1.91815 0.00000 0.00000 0.00000 0.00000 1.91815 A19 1.88414 -0.00000 0.00000 -0.00000 -0.00000 1.88414 A20 1.91424 0.00000 0.00000 -0.00000 -0.00000 1.91424 A21 1.83067 -0.00000 0.00000 -0.00000 -0.00000 1.83067 A22 1.95405 0.00000 0.00000 -0.00000 -0.00000 1.95405 A23 1.95491 0.00000 0.00000 0.00000 0.00000 1.95491 A24 1.93598 0.00000 0.00000 0.00000 0.00000 1.93598 A25 1.92359 0.00000 0.00000 -0.00000 -0.00000 1.92359 A26 1.86594 -0.00000 0.00000 0.00000 0.00000 1.86594 A27 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A28 2.12913 -0.00000 0.00000 -0.00000 -0.00000 2.12913 A29 2.05559 0.00000 0.00000 -0.00000 -0.00000 2.05559 A30 2.07348 -0.00000 0.00000 0.00000 0.00000 2.07348 A31 2.13548 -0.00000 0.00000 -0.00000 -0.00000 2.13548 A32 2.07311 0.00000 0.00000 0.00000 0.00000 2.07311 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 2.07516 0.00000 0.00000 0.00000 0.00000 2.07516 A37 2.06371 -0.00000 0.00000 -0.00000 -0.00000 2.06371 A38 2.14330 0.00000 0.00000 0.00000 0.00000 2.14330 A39 2.07164 -0.00000 0.00000 -0.00000 -0.00000 2.07164 A40 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 A41 2.08339 0.00000 0.00000 -0.00000 -0.00000 2.08339 A42 2.15538 0.00000 0.00000 0.00000 0.00000 2.15538 A43 2.23719 0.00000 0.00000 -0.00000 -0.00000 2.23719 A44 2.03567 -0.00000 0.00000 -0.00000 -0.00000 2.03567 A45 2.01033 -0.00000 0.00000 0.00000 0.00000 2.01033 A46 1.96165 -0.00000 0.00000 0.00000 0.00000 1.96165 A47 2.19347 0.00000 0.00000 -0.00000 -0.00000 2.19347 A48 2.12702 0.00000 0.00000 0.00000 0.00000 2.12702 A49 1.95361 0.00000 0.00000 0.00000 0.00000 1.95361 A50 2.09841 -0.00000 0.00000 0.00000 0.00000 2.09841 A51 2.23115 0.00000 0.00000 -0.00000 -0.00000 2.23115 A52 1.99519 0.00000 0.00000 0.00000 0.00000 1.99520 A53 2.10055 0.00000 0.00000 0.00000 0.00000 2.10055 A54 2.18741 -0.00000 0.00000 -0.00000 -0.00000 2.18741 A55 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A56 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A57 2.07787 0.00000 0.00000 0.00000 0.00000 2.07787 A58 2.10636 -0.00000 0.00000 -0.00000 -0.00000 2.10636 A59 2.10838 0.00000 0.00000 -0.00000 -0.00000 2.10838 A60 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 A61 2.09064 0.00000 0.00000 -0.00000 -0.00000 2.09064 A62 2.09812 -0.00000 0.00000 0.00000 0.00000 2.09812 A63 2.09442 -0.00000 0.00000 -0.00000 -0.00000 2.09442 A64 2.09430 -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 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A68 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A69 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A70 2.10705 0.00000 0.00000 -0.00000 -0.00000 2.10705 A71 2.08039 -0.00000 0.00000 0.00000 0.00000 2.08039 A72 2.09575 0.00000 0.00000 0.00000 0.00000 2.09575 A73 3.14195 -0.00000 0.00000 0.00000 0.00000 3.14195 A74 3.14138 0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00681 -0.00000 0.00000 -0.00000 -0.00000 -0.00681 D2 3.08624 -0.00000 0.00000 -0.00000 -0.00000 3.08624 D3 0.00170 0.00000 0.00000 -0.00000 -0.00000 0.00170 D4 3.13770 0.00000 0.00000 -0.00001 -0.00001 3.13770 D5 -2.91227 0.00000 0.00000 -0.00000 -0.00000 -2.91227 D6 -0.81136 0.00000 0.00000 -0.00000 -0.00000 -0.81136 D7 1.28447 -0.00000 0.00000 0.00000 0.00000 1.28448 D8 0.00206 -0.00000 0.00000 -0.00000 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0.01026 D27 -3.08491 0.00000 0.00000 0.00001 0.00001 -3.08490 D28 -0.00913 -0.00000 0.00000 -0.00000 -0.00000 -0.00914 D29 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D30 1.13029 -0.00000 0.00000 -0.00001 -0.00001 1.13028 D31 -0.98258 -0.00000 0.00000 -0.00001 -0.00001 -0.98258 D32 -3.04563 -0.00000 0.00000 -0.00001 -0.00001 -3.04564 D33 -3.06066 -0.00000 0.00000 -0.00001 -0.00001 -3.06067 D34 1.10966 -0.00000 0.00000 -0.00001 -0.00001 1.10965 D35 -0.95339 0.00000 0.00000 -0.00001 -0.00001 -0.95340 D36 -0.97346 -0.00000 0.00000 -0.00001 -0.00001 -0.97347 D37 -3.08632 -0.00000 0.00000 -0.00001 -0.00001 -3.08633 D38 1.13380 0.00000 0.00000 -0.00001 -0.00001 1.13380 D39 -0.03738 0.00000 0.00000 -0.00000 -0.00000 -0.03738 D40 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D41 2.00105 -0.00000 0.00000 -0.00000 -0.00000 2.00105 D42 -1.09004 -0.00000 0.00000 -0.00000 -0.00000 -1.09004 D43 -2.18443 0.00000 0.00000 -0.00000 -0.00000 -2.18443 D44 1.00766 0.00000 0.00000 -0.00000 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-3.11542 -0.00000 0.00000 -0.00000 -0.00000 -3.11542 D64 0.07331 0.00000 0.00000 -0.00000 -0.00000 0.07331 D65 0.07329 -0.00000 0.00000 -0.00000 -0.00000 0.07329 D66 -3.02116 0.00000 0.00000 -0.00000 -0.00000 -3.02116 D67 -0.03429 -0.00000 0.00000 0.00000 0.00000 -0.03429 D68 3.05789 -0.00000 0.00000 0.00000 0.00000 3.05789 D69 3.07057 -0.00000 0.00000 -0.00000 -0.00000 3.07057 D70 -0.03123 0.00000 0.00000 0.00000 0.00000 -0.03123 D71 0.06481 0.00000 0.00000 -0.00000 -0.00000 0.06480 D72 -3.12963 0.00000 0.00000 -0.00001 -0.00001 -3.12964 D73 -3.07518 0.00000 0.00000 -0.00000 -0.00000 -3.07518 D74 0.01356 0.00000 0.00000 -0.00000 -0.00000 0.01356 D75 0.00378 -0.00000 0.00000 0.00000 0.00000 0.00378 D76 3.13672 -0.00000 0.00000 -0.00000 -0.00000 3.13672 D77 -3.13170 0.00000 0.00000 0.00001 0.00001 -3.13169 D78 0.00124 0.00000 0.00000 0.00001 0.00001 0.00125 D79 -3.09282 0.00000 0.00000 0.00008 0.00008 -3.09274 D80 0.04892 0.00000 0.00000 0.00008 0.00008 0.04899 D81 0.05790 0.00000 0.00000 0.00008 0.00008 0.05799 D82 -3.08355 0.00000 0.00000 0.00008 0.00008 -3.08346 D83 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D84 0.00631 0.00000 0.00000 0.00001 0.00001 0.00632 D85 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D86 -3.13542 0.00000 0.00000 0.00001 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 -0.00001 -0.00001 3.13687 D94 -0.00337 -0.00000 0.00000 -0.00001 -0.00001 -0.00337 D95 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D96 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D97 3.13938 -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 -0.00029 -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 0.000329 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-6.515518D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176672 5.334117 7.729659 2 9 0 -0.350230 7.448875 1.367139 3 9 0 2.902108 10.173462 4.808733 4 8 0 2.670598 5.922657 5.014232 5 1 0 1.722379 5.726690 4.969556 6 7 0 5.256578 6.050088 1.667695 7 7 0 4.960331 8.130398 2.528375 8 7 0 4.756776 7.180505 3.485730 9 7 0 1.853432 7.720873 8.754255 10 7 0 -0.050908 9.151651 15.999485 11 6 0 5.256030 7.399755 1.464400 12 6 0 4.935174 5.952660 2.949000 13 6 0 4.376915 7.547797 4.835843 14 6 0 2.858109 7.325577 5.114048 15 6 0 1.977218 8.111085 4.077685 16 6 0 1.169405 7.414375 3.168644 17 6 0 0.428556 8.136970 2.240705 18 6 0 0.421781 9.535125 2.219560 19 6 0 1.247689 10.223574 3.098374 20 6 0 2.010426 9.506307 3.983876 21 6 0 2.502270 7.840485 6.461918 22 6 0 2.169701 7.117859 7.592153 23 6 0 1.760449 5.492729 9.363427 24 6 0 1.630335 6.842889 9.744710 25 6 0 1.271648 7.317443 11.095043 26 6 0 1.089271 6.424429 12.164665 27 6 0 0.749254 6.891364 13.427727 28 6 0 0.586041 8.270398 13.641435 29 6 0 0.767925 9.172686 12.578723 30 6 0 1.107427 8.695573 11.320526 31 6 0 0.234687 8.756455 14.942670 32 1 0 5.485494 7.855319 0.510745 33 1 0 4.821712 5.044071 3.521154 34 1 0 1.137517 6.332857 3.132662 35 1 0 -0.267726 10.037189 1.541521 36 1 0 2.501592 8.917425 6.586176 37 1 0 1.622173 4.614120 9.977528 38 1 0 1.214320 5.357047 12.024003 39 1 0 0.611067 6.195769 14.247475 40 1 0 0.642319 10.236696 12.744376 41 1 0 1.248121 9.386061 10.497873 42 1 0 4.628702 8.596348 4.973006 43 1 0 4.941664 6.938247 5.544486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165131 0.000000 3 F 5.698888 5.463118 0.000000 4 O 2.822036 4.975544 4.262062 0.000000 5 H 2.824653 4.498782 4.603413 0.969288 0.000000 6 N 6.837093 5.786470 5.693141 4.231175 4.847415 7 N 6.528499 5.478595 3.689231 4.036891 4.713970 8 N 5.298776 5.535519 3.761372 2.875872 3.677348 9 N 2.617419 7.713598 4.762568 4.229552 4.279940 10 N 9.376870 14.734130 11.618835 11.768975 11.684786 11 C 7.280301 5.607319 4.941555 4.633313 5.250901 12 C 5.553974 5.716331 5.040549 3.065027 3.802073 13 C 4.256245 5.864094 3.011628 2.363138 3.221936 14 C 3.357333 4.934367 2.864542 1.418911 1.966520 15 C 4.592194 3.633538 2.375553 2.479337 2.558460 16 C 5.113211 2.357096 3.647563 2.808025 2.529298 17 C 6.406287 1.357608 4.106158 4.197903 3.863944 18 C 7.147678 2.382240 3.641883 5.090903 4.874239 19 C 6.798426 3.639983 2.380114 4.918645 4.893733 20 C 5.609430 4.080813 1.385851 3.786821 3.916637 21 C 2.827554 5.852085 2.887156 2.408774 2.702500 22 C 1.789048 6.723870 4.197684 2.885321 3.002243 23 C 1.693398 8.498359 6.630074 4.464158 4.400260 24 C 2.575908 8.629806 6.088841 4.930151 4.904739 25 C 4.009795 9.863057 7.094571 6.393649 6.344702 26 C 4.694730 10.941125 8.452890 7.340371 7.256532 27 C 6.077048 12.123427 9.470692 8.684287 8.593258 28 C 6.789767 12.337336 9.327510 9.180735 9.108414 29 C 6.342917 11.398308 8.119669 8.450110 8.407454 30 C 5.033587 10.136516 6.914368 7.064129 7.037561 31 C 8.216521 13.650896 10.574485 10.608390 10.528804 32 H 8.331715 5.912214 5.524524 5.651568 6.210724 33 H 4.979144 6.096872 5.626134 2.761972 3.488510 34 H 4.817645 2.564364 4.546784 2.461485 2.020812 35 H 8.147823 2.595493 4.554239 6.133746 5.855966 36 H 3.775344 6.126000 2.212994 3.386474 3.660796 37 H 2.424619 9.277123 7.698114 5.238871 5.131046 38 H 4.400913 10.972344 8.837794 7.181751 7.082371 39 H 6.758364 12.976803 10.495749 9.464091 9.356005 40 H 7.178920 11.755791 8.251367 9.081848 9.052873 41 H 4.994343 9.469833 5.976788 6.639949 6.646669 42 H 4.924808 6.253698 2.344227 3.314286 4.084319 43 H 3.872130 6.761295 3.894578 2.543685 3.487436 6 7 8 9 10 6 N 0.000000 7 N 2.270731 0.000000 8 N 2.198384 1.363913 0.000000 9 N 8.036931 6.970088 6.039765 0.000000 10 N 15.594527 14.409243 13.549661 7.626729 0.000000 11 C 1.364892 1.324130 2.093586 8.051260 15.572457 12 C 1.324589 2.218130 1.351854 6.806225 14.332121 13 C 3.613045 2.450348 1.449829 4.663891 12.116306 14 C 4.388265 3.428233 2.505475 3.796938 11.414449 15 C 4.561793 3.361502 2.990373 4.694454 12.137767 16 C 4.562796 3.910723 3.608943 5.635680 13.005298 17 C 5.290861 4.540901 4.604173 6.680550 13.804474 18 C 5.985423 4.760993 5.093093 6.931332 13.793361 19 C 5.961209 4.300000 4.660902 6.214453 13.010535 20 C 5.277087 3.565607 3.633173 5.095973 12.196300 21 C 5.811738 4.647459 3.791578 2.385395 9.960073 22 C 6.765215 5.869812 4.853822 1.346898 8.930322 23 C 8.471001 7.994653 6.809838 2.311787 7.791405 24 C 8.889113 8.051214 7.004530 1.342247 6.875985 25 C 10.313134 9.362429 8.370574 2.445510 5.400650 26 C 11.300130 10.523950 9.452309 3.727680 4.841858 27 C 12.622284 11.750075 10.723206 4.873257 3.516119 28 C 13.042781 11.943790 11.032735 5.078660 2.596673 29 C 12.204472 10.939475 10.127301 4.232332 3.517463 30 C 10.834722 9.615936 8.774806 2.844699 4.841735 31 C 14.448833 13.298060 12.417503 6.479911 1.163874 32 H 2.156338 2.102925 3.136389 9.009184 16.499493 33 H 2.153251 3.245033 2.137714 6.584930 14.011544 34 H 4.380952 4.267343 3.733925 5.834503 13.225471 35 H 6.814017 5.651753 6.098050 7.866903 14.486680 36 H 6.324794 4.809424 4.208980 2.559769 9.756049 37 H 9.182822 8.888048 7.652157 3.346908 7.723494 38 H 11.138818 10.577856 9.422107 4.085021 5.639528 39 H 13.410923 12.648960 11.574617 5.834799 3.499284 40 H 12.708734 11.289304 10.582607 4.870033 3.500517 41 H 10.255169 8.880884 8.145262 2.485851 5.657751 42 H 4.219330 2.510639 2.057426 4.771418 11.991261 43 H 3.989675 3.243224 2.081189 4.522421 11.795420 11 12 13 14 15 11 C 0.000000 12 C 2.097873 0.000000 13 C 3.487318 2.533040 0.000000 14 C 4.367547 3.299475 1.559985 0.000000 15 C 4.252747 3.831740 2.578884 1.570681 0.000000 16 C 4.427772 4.045476 3.617385 2.577636 1.401543 17 C 4.944759 5.057915 4.761450 3.849311 2.402816 18 C 5.338542 5.808344 5.141740 4.381308 2.810676 19 C 5.168232 5.644517 4.468852 3.880050 2.440056 20 C 4.617279 4.717365 3.187771 2.598354 1.398767 21 C 5.722991 4.671562 2.498816 1.486104 2.456312 22 C 6.866895 5.528508 3.557230 2.580320 3.657189 23 C 8.845929 7.171840 5.618560 4.756197 5.902698 24 C 9.056450 7.608951 5.669001 4.814918 5.817544 25 C 10.422637 9.035600 6.990946 6.187828 7.097254 26 C 11.524271 9.997100 8.110622 7.324756 8.308580 27 C 12.794166 11.322844 9.349401 8.587960 9.508885 28 C 13.070845 11.773488 9.614121 8.875320 9.665716 29 C 12.116705 10.975704 8.695818 7.968817 8.651995 30 C 10.771875 9.605086 7.352419 6.592583 7.318259 31 C 14.447086 13.183473 10.989398 10.272855 11.022741 32 H 1.081503 3.141346 4.475487 5.326742 5.009638 33 H 3.157232 1.079707 2.862672 3.405630 4.219887 34 H 4.569848 3.821057 3.856242 2.805676 2.181802 35 H 6.121592 6.762732 6.214686 5.466867 3.896380 36 H 6.010228 5.285944 2.907986 2.197327 2.686574 37 H 9.666335 7.884660 6.529318 5.703768 6.867530 38 H 11.489704 9.826250 8.152978 7.370524 8.444567 39 H 13.654020 12.100104 10.226847 9.473391 10.438363 40 H 12.512890 11.520892 9.149988 8.462047 9.022843 41 H 10.080297 9.075687 6.725114 5.985251 6.586043 42 H 3.759746 3.343592 1.087046 2.183976 2.840325 43 H 4.118121 2.776323 1.092093 2.162522 3.509272 16 17 18 19 20 16 C 0.000000 17 C 1.389990 0.000000 18 C 2.440754 1.398331 0.000000 19 C 2.811168 2.400102 1.388668 0.000000 20 C 2.397519 2.723241 2.374327 1.371259 0.000000 21 C 3.578233 4.712413 5.019745 4.308888 3.026147 22 C 4.544881 5.719106 6.145172 5.539821 4.330094 23 C 6.512864 7.713568 8.316720 7.867319 6.716463 24 C 6.616925 7.709021 8.083106 7.466540 6.358103 25 C 7.927651 8.932062 9.187741 8.508401 7.477006 26 C 9.050680 10.092290 10.441603 9.831389 8.790438 27 C 10.280995 11.260721 11.520404 10.864971 9.880021 28 C 10.523899 11.402599 11.492856 10.742849 9.839959 29 C 9.581358 10.395311 10.371279 9.550473 8.690599 30 C 8.252181 9.122284 9.165290 8.364105 7.436339 31 C 11.887076 12.718540 12.748288 11.977728 11.127026 32 H 5.087974 5.352075 5.602051 5.501222 5.183097 33 H 4.368290 5.523169 6.420522 6.307110 5.294241 34 H 1.082586 2.133785 3.405959 3.892428 3.399606 35 H 3.404706 2.141144 1.089599 2.180599 3.381850 36 H 3.964014 4.877469 4.875910 3.929766 2.712931 37 H 7.376133 8.584499 9.265166 8.884198 7.746490 38 H 9.091315 10.200899 10.686981 10.166172 9.082610 39 H 11.159625 12.164049 12.484304 11.871434 10.874711 40 H 9.996897 10.713620 10.550477 9.664988 8.896715 41 H 7.590214 8.391230 8.320789 7.446745 6.559553 42 H 4.076704 5.031672 5.114777 4.194444 2.943089 43 H 4.483443 5.720144 6.182899 5.515640 4.197927 21 22 23 24 25 21 C 0.000000 22 C 1.382107 0.000000 23 C 3.805392 2.438432 0.000000 24 C 3.540083 2.236074 1.408985 0.000000 25 C 4.822225 3.621681 2.562616 1.475553 0.000000 26 C 6.043435 4.749320 3.027454 2.514765 1.405285 27 C 7.245439 6.010233 4.415567 3.787251 2.428138 28 C 7.443267 6.358470 5.234122 4.279346 2.803978 29 C 6.496000 5.572537 4.986513 3.768731 2.428368 30 C 5.126679 4.185496 3.809841 2.487784 1.406078 31 C 8.826329 7.775563 6.641371 5.712124 4.236777 32 H 6.657049 7.853958 9.890792 10.057503 11.404962 33 H 4.674166 5.282688 6.610959 7.221722 8.668043 34 H 3.901210 4.644210 6.317934 6.649976 8.024146 35 H 6.058770 7.146585 9.270805 9.005470 10.051690 36 H 1.084085 2.088200 4.471125 3.878031 4.939898 37 H 4.852166 3.501216 1.080831 2.240912 2.946127 38 H 6.226000 4.863591 2.719436 2.752449 2.170117 39 H 8.179036 6.897311 5.066484 4.661820 3.410622 40 H 6.976426 6.213327 5.931800 4.635957 3.411509 41 H 4.500070 3.799639 4.087478 2.679751 2.153218 42 H 2.703683 3.884912 6.093859 5.902032 7.098222 43 H 2.757962 3.450938 5.176288 5.349380 6.664944 26 27 28 29 30 26 C 0.000000 27 C 1.388872 0.000000 28 C 2.416959 1.405006 0.000000 29 C 2.797789 2.434253 1.405903 0.000000 30 C 2.423014 2.797097 2.416451 1.387788 0.000000 31 C 3.726388 2.457315 1.432799 2.458829 3.726299 32 H 12.537466 13.791649 14.021125 13.024092 11.692941 33 H 9.515607 10.869112 11.435479 10.747939 9.378677 34 H 9.032596 10.317511 10.700117 9.870628 8.521998 35 H 11.302418 12.337437 12.257993 11.119341 9.965938 36 H 6.271301 7.347274 7.339255 6.243506 4.940343 37 H 2.888732 4.225128 5.278840 5.317564 4.327456 38 H 1.083849 2.130929 3.390934 3.881506 3.413513 39 H 2.149200 1.083944 2.161480 3.416339 3.881034 40 H 3.881908 3.416087 2.161993 1.084129 2.149123 41 H 3.402159 3.880260 3.400740 2.146171 1.083202 42 H 8.304502 9.457240 9.570319 8.548958 7.259493 43 H 7.676699 8.928829 9.290137 8.478991 7.152077 31 32 33 34 35 31 C 0.000000 32 H 15.383871 0.000000 33 H 12.855878 4.172084 0.000000 34 H 12.089881 5.300683 3.922396 0.000000 35 H 13.471581 6.238797 7.399497 4.269486 0.000000 36 H 8.660009 6.851467 5.457123 4.524097 5.862724 37 H 6.613372 10.726164 7.218495 7.073976 10.205273 38 H 4.586314 12.531536 9.241735 8.945058 11.575086 39 H 2.679938 14.670102 11.580582 11.128118 13.303009 40 H 2.681376 13.371201 11.379740 10.386059 11.241527 41 H 4.602138 10.956333 8.960917 7.973746 9.107031 42 H 10.896202 4.603801 3.842368 4.549574 6.150294 43 H 10.667116 5.145417 2.774195 4.544769 7.263946 36 37 38 39 40 36 H 0.000000 37 H 5.549152 0.000000 38 H 6.625959 2.215027 0.000000 39 H 8.347275 4.664375 2.451774 0.000000 40 H 6.566642 6.342628 4.965592 4.311540 0.000000 41 H 4.134270 4.814779 4.308500 4.964203 2.477367 42 H 2.688867 7.067008 8.477479 10.388452 8.886854 43 H 3.310017 6.006034 7.640512 9.749223 9.011245 41 42 43 41 H 0.000000 42 H 6.525039 0.000000 43 H 6.646059 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): 0.3099655 0.0578090 0.0546210 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 2787.7252513638 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-59935.chk" B after Tr= -0.000079 0.000044 -0.000025 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1468. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2425 2013. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1468. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2359 1473. Error on total polarization charges = 0.01041 SCF Done: E(RB3LYP) = -1754.75209946 A.U. after 5 cycles NFock= 5 Conv=0.63D-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 -0.000001048 -0.000000134 -0.000000422 2 9 -0.000000611 0.000002342 0.000000213 3 9 0.000001124 0.000000047 0.000000449 4 8 -0.000001053 0.000000133 -0.000000287 5 1 -0.000001138 0.000000591 -0.000000301 6 7 -0.000001140 -0.000000521 -0.000000605 7 7 -0.000000278 -0.000000600 -0.000000198 8 7 -0.000000426 -0.000000589 -0.000000244 9 7 0.000000254 -0.000000162 0.000000067 10 7 0.000001680 -0.000000598 0.000000518 11 6 -0.000000640 -0.000000604 -0.000000345 12 6 -0.000001429 -0.000000671 -0.000000665 13 6 -0.000000174 -0.000000786 -0.000000198 14 6 -0.000000320 -0.000000039 -0.000000170 15 6 -0.000000001 0.000000599 0.000000127 16 6 -0.000000426 0.000001234 0.000000079 17 6 -0.000000194 0.000001779 0.000000264 18 6 0.000000526 0.000001763 0.000000547 19 6 0.000000962 0.000001255 0.000000563 20 6 0.000000714 0.000000581 0.000000365 21 6 0.000000089 -0.000000065 0.000000004 22 6 -0.000000196 -0.000000197 -0.000000127 23 6 -0.000000849 -0.000000271 -0.000000398 24 6 -0.000000073 -0.000000267 -0.000000082 25 6 0.000000260 -0.000000331 0.000000033 26 6 -0.000000086 -0.000000451 -0.000000116 27 6 0.000000258 -0.000000479 0.000000015 28 6 0.000000996 -0.000000479 0.000000315 29 6 0.000001372 -0.000000387 0.000000465 30 6 0.000001002 -0.000000303 0.000000309 31 6 0.000001398 -0.000000566 0.000000360 32 1 -0.000000485 -0.000000480 -0.000000258 33 1 -0.000001637 -0.000000720 -0.000000740 34 1 -0.000001018 0.000001241 -0.000000154 35 1 0.000000724 0.000002262 0.000000699 36 1 0.000000647 -0.000000116 0.000000227 37 1 -0.000001222 -0.000000312 -0.000000524 38 1 -0.000000654 -0.000000496 -0.000000328 39 1 -0.000000001 -0.000000605 -0.000000121 40 1 0.000001929 -0.000000331 0.000000652 41 1 0.000001277 -0.000000214 0.000000429 42 1 0.000000311 -0.000000890 -0.000000034 43 1 -0.000000426 -0.000001161 -0.000000382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002342 RMS 0.000000736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000026 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= -1.32D-11 DEPred=-6.52D-12 R= 2.02D+00 Trust test= 2.02D+00 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00034 0.00281 0.00329 0.00666 0.00922 Eigenvalues --- 0.01191 0.01474 0.01502 0.01600 0.01734 Eigenvalues --- 0.01757 0.01784 0.01954 0.01994 0.02016 Eigenvalues --- 0.02019 0.02083 0.02088 0.02095 0.02128 Eigenvalues --- 0.02131 0.02153 0.02159 0.02166 0.02243 Eigenvalues --- 0.02292 0.02318 0.02404 0.02421 0.02430 Eigenvalues --- 0.02513 0.03727 0.04138 0.04760 0.05085 Eigenvalues --- 0.05477 0.06475 0.06698 0.07093 0.07511 Eigenvalues --- 0.07804 0.08264 0.09402 0.11754 0.12902 Eigenvalues --- 0.14782 0.15274 0.15806 0.15970 0.15985 Eigenvalues --- 0.16001 0.16004 0.16008 0.16057 0.16149 Eigenvalues --- 0.16230 0.17555 0.18836 0.19701 0.22043 Eigenvalues --- 0.22443 0.22908 0.23075 0.23446 0.23778 Eigenvalues --- 0.23970 0.24127 0.24210 0.24707 0.24981 Eigenvalues --- 0.25008 0.25126 0.25248 0.25669 0.25804 Eigenvalues --- 0.26614 0.28296 0.31175 0.33216 0.33685 Eigenvalues --- 0.34407 0.34663 0.35000 0.35042 0.35291 Eigenvalues --- 0.35385 0.35404 0.35487 0.35576 0.35694 Eigenvalues --- 0.35941 0.35988 0.36311 0.36643 0.38370 Eigenvalues --- 0.39237 0.39647 0.40462 0.41409 0.41908 Eigenvalues --- 0.42385 0.42553 0.44138 0.44777 0.44966 Eigenvalues --- 0.45591 0.45927 0.46123 0.46237 0.47718 Eigenvalues --- 0.48346 0.49297 0.50586 0.50594 0.51223 Eigenvalues --- 0.52233 0.53024 0.53515 0.54306 0.55408 Eigenvalues --- 0.58812 0.65006 1.25616 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.58283217D-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: 0.36874 0.63126 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003405 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 3.38081 -0.00000 -0.00000 -0.00000 -0.00000 3.38081 R2 3.20006 -0.00000 0.00000 0.00000 0.00000 3.20006 R3 2.56551 0.00000 0.00000 -0.00000 0.00000 2.56551 R4 2.61888 0.00000 -0.00000 0.00000 -0.00000 2.61888 R5 1.83169 -0.00000 0.00000 -0.00000 -0.00000 1.83169 R6 2.68135 -0.00000 -0.00000 -0.00000 -0.00000 2.68135 R7 2.57927 -0.00000 -0.00000 0.00000 -0.00000 2.57927 R8 2.50311 0.00000 0.00000 -0.00000 0.00000 2.50311 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 2.55463 0.00000 -0.00000 0.00000 0.00000 2.55463 R12 2.73978 -0.00000 0.00000 0.00000 0.00000 2.73978 R13 2.54527 0.00000 -0.00000 0.00000 -0.00000 2.54527 R14 2.53648 -0.00000 0.00000 -0.00000 0.00000 2.53648 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 -0.00000 -0.00000 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 2.96816 -0.00000 0.00000 0.00000 0.00000 2.96816 R22 2.80833 -0.00000 -0.00000 -0.00000 -0.00000 2.80833 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 2.62670 R26 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 R27 2.64246 -0.00000 -0.00000 0.00000 0.00000 2.64246 R28 2.62420 0.00000 -0.00000 0.00000 -0.00000 2.62420 R29 2.05904 0.00000 -0.00000 0.00000 0.00000 2.05904 R30 2.59130 0.00000 0.00000 -0.00000 0.00000 2.59130 R31 2.61180 -0.00000 0.00000 0.00000 0.00000 2.61180 R32 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R33 2.66260 0.00000 0.00000 -0.00000 0.00000 2.66260 R34 2.04247 -0.00000 0.00000 0.00000 0.00000 2.04247 R35 2.78839 0.00000 0.00000 -0.00000 0.00000 2.78839 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 1.90966 0.00000 -0.00000 0.00000 0.00000 1.90966 A3 1.78924 -0.00000 -0.00000 0.00000 -0.00000 1.78924 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0.00000 -3.12847 D41 2.00105 0.00000 0.00000 0.00000 0.00000 2.00105 D42 -1.09004 0.00000 0.00000 0.00000 0.00000 -1.09004 D43 -2.18443 0.00000 0.00000 0.00000 0.00000 -2.18443 D44 1.00766 0.00000 0.00000 0.00000 0.00000 1.00766 D45 0.12741 -0.00000 -0.00000 -0.00000 -0.00000 0.12740 D46 -3.01581 -0.00000 -0.00000 -0.00000 -0.00000 -3.01581 D47 -1.90363 -0.00000 -0.00000 -0.00000 -0.00000 -1.90364 D48 1.23633 -0.00000 -0.00000 -0.00000 -0.00000 1.23633 D49 2.27393 -0.00000 -0.00000 -0.00000 -0.00000 2.27392 D50 -0.86929 -0.00000 -0.00000 -0.00000 -0.00000 -0.86930 D51 -3.11223 -0.00000 -0.00000 0.00000 -0.00000 -3.11223 D52 -0.02213 -0.00000 -0.00000 0.00000 -0.00000 -0.02213 D53 -0.01904 -0.00000 -0.00000 0.00000 -0.00000 -0.01904 D54 3.07105 -0.00000 -0.00000 0.00000 -0.00000 3.07105 D55 0.04797 -0.00000 0.00000 -0.00000 0.00000 0.04797 D56 -3.13257 0.00000 0.00000 -0.00000 0.00000 -3.13257 D57 -3.04428 -0.00000 0.00000 -0.00000 0.00000 -3.04428 D58 0.05837 0.00000 0.00000 -0.00000 0.00000 0.05837 D59 -3.14069 -0.00000 0.00000 -0.00000 0.00000 -3.14069 D60 -0.04556 0.00000 -0.00000 -0.00000 -0.00000 -0.04556 D61 0.05053 -0.00000 0.00000 -0.00000 0.00000 0.05053 D62 -3.13752 -0.00000 -0.00000 -0.00000 -0.00000 -3.13752 D63 -3.11542 0.00000 0.00000 0.00000 0.00000 -3.11542 D64 0.07331 0.00000 0.00000 0.00000 0.00000 0.07331 D65 0.07329 0.00000 0.00000 0.00000 0.00000 0.07329 D66 -3.02116 -0.00000 0.00000 0.00000 0.00000 -3.02116 D67 -0.03429 -0.00000 -0.00000 -0.00000 -0.00000 -0.03429 D68 3.05789 0.00000 -0.00000 -0.00000 -0.00000 3.05789 D69 3.07057 0.00000 0.00000 0.00000 0.00000 3.07057 D70 -0.03123 -0.00000 -0.00000 0.00000 -0.00000 -0.03123 D71 0.06480 -0.00000 0.00000 0.00000 0.00000 0.06481 D72 -3.12964 -0.00000 0.00000 0.00000 0.00000 -3.12964 D73 -3.07518 -0.00000 0.00000 0.00000 0.00000 -3.07518 D74 0.01356 -0.00000 0.00000 0.00000 0.00000 0.01356 D75 0.00378 0.00000 -0.00000 -0.00000 -0.00000 0.00378 D76 3.13672 0.00000 0.00000 -0.00000 0.00000 3.13672 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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 3.13938 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 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.186194D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176692 5.334115 7.729665 2 9 0 -0.350238 7.448849 1.367154 3 9 0 2.902100 10.173459 4.808731 4 8 0 2.670614 5.922653 5.014237 5 1 0 1.722396 5.726680 4.969564 6 7 0 5.256576 6.050112 1.667680 7 7 0 4.960323 8.130416 2.528370 8 7 0 4.756778 7.180518 3.485723 9 7 0 1.853440 7.720870 8.754257 10 7 0 -0.050922 9.151661 15.999477 11 6 0 5.256021 7.399779 1.464391 12 6 0 4.935177 5.952676 2.948986 13 6 0 4.376921 7.547802 4.835839 14 6 0 2.858118 7.325574 5.114051 15 6 0 1.977218 8.111075 4.077690 16 6 0 1.169405 7.414360 3.168653 17 6 0 0.428548 8.136950 2.240716 18 6 0 0.421765 9.535105 2.219570 19 6 0 1.247672 10.223559 3.098379 20 6 0 2.010417 9.506298 3.983878 21 6 0 2.502280 7.840482 6.461920 22 6 0 2.169714 7.117856 7.592156 23 6 0 1.760464 5.492727 9.363432 24 6 0 1.630343 6.842887 9.744712 25 6 0 1.271650 7.317442 11.095043 26 6 0 1.089211 6.424427 12.164653 27 6 0 0.749190 6.891364 13.427713 28 6 0 0.586034 8.270403 13.641431 29 6 0 0.767979 9.172694 12.578731 30 6 0 1.107484 8.695578 11.320537 31 6 0 0.234676 8.756463 14.942664 32 1 0 5.485478 7.855349 0.510737 33 1 0 4.821722 5.044085 3.521137 34 1 0 1.137524 6.332842 3.132672 35 1 0 -0.267749 10.037163 1.541534 36 1 0 2.501597 8.917422 6.586177 37 1 0 1.622194 4.614117 9.977533 38 1 0 1.214212 5.357040 12.023983 39 1 0 0.610955 6.195767 14.247451 40 1 0 0.642416 10.236708 12.744392 41 1 0 1.248224 9.386067 10.497893 42 1 0 4.628703 8.596354 4.973004 43 1 0 4.941676 6.938253 5.544477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165126 0.000000 3 F 5.698888 5.463118 0.000000 4 O 2.822036 4.975544 4.262062 0.000000 5 H 2.824651 4.498781 4.603413 0.969288 0.000000 6 N 6.837104 5.786462 5.693132 4.231180 4.847419 7 N 6.528505 5.478596 3.689221 4.036895 4.713973 8 N 5.298783 5.535516 3.761366 2.875876 3.677350 9 N 2.617419 7.713591 4.762568 4.229552 4.279938 10 N 9.376871 14.734111 11.618830 11.768974 11.684782 11 C 7.280309 5.607317 4.941544 4.633318 5.250905 12 C 5.553985 5.716322 5.040542 3.065030 3.802075 13 C 4.256249 5.864094 3.011628 2.363138 3.221936 14 C 3.357334 4.934367 2.864543 1.418911 1.966520 15 C 4.592192 3.633538 2.375553 2.479337 2.558460 16 C 5.113207 2.357096 3.647563 2.808025 2.529297 17 C 6.406283 1.357608 4.106158 4.197903 3.863943 18 C 7.147673 2.382240 3.641883 5.090903 4.874239 19 C 6.798423 3.639983 2.380114 4.918645 4.893733 20 C 5.609428 4.080814 1.385851 3.786821 3.916637 21 C 2.827554 5.852083 2.887156 2.408774 2.702500 22 C 1.789048 6.723865 4.197684 2.885321 3.002241 23 C 1.693398 8.498349 6.630074 4.464158 4.400256 24 C 2.575909 8.629796 6.088841 4.930151 4.904736 25 C 4.009795 9.863043 7.094570 6.393649 6.344698 26 C 4.694732 10.941089 8.452892 7.340371 7.256519 27 C 6.077050 12.123391 9.470692 8.684287 8.593247 28 C 6.789768 12.337319 9.327506 9.180734 9.108410 29 C 6.342917 11.398312 8.119661 8.450110 8.407458 30 C 5.033587 10.136524 6.914361 7.064128 7.037566 31 C 8.216523 13.650877 10.574480 10.608390 10.528800 32 H 8.331723 5.912214 5.524512 5.651574 6.210729 33 H 4.979158 6.096860 5.626129 2.761973 3.488510 34 H 4.817642 2.564364 4.546784 2.461485 2.020812 35 H 8.147818 2.595493 4.554239 6.133746 5.855966 36 H 3.775344 6.126000 2.212995 3.386474 3.660796 37 H 2.424619 9.277113 7.698114 5.238870 5.131042 38 H 4.400916 10.972291 8.837801 7.181752 7.082352 39 H 6.758365 12.976754 10.495751 9.464091 9.355989 40 H 7.178921 11.755810 8.251356 9.081847 9.052881 41 H 4.994343 9.469863 5.976776 6.639949 6.646682 42 H 4.924809 6.253701 2.344228 3.314286 4.084319 43 H 3.872137 6.761294 3.894580 2.543683 3.487434 6 7 8 9 10 6 N 0.000000 7 N 2.270731 0.000000 8 N 2.198384 1.363913 0.000000 9 N 8.036936 6.970087 6.039769 0.000000 10 N 15.594536 14.409241 13.549666 7.626728 0.000000 11 C 1.364892 1.324130 2.093586 8.051261 15.572459 12 C 1.324589 2.218130 1.351854 6.806231 14.332132 13 C 3.613046 2.450348 1.449829 4.663894 12.116310 14 C 4.388265 3.428233 2.505475 3.796938 11.414448 15 C 4.561787 3.361500 2.990370 4.694450 12.137759 16 C 4.562790 3.910723 3.608941 5.635674 13.005286 17 C 5.290852 4.540901 4.604170 6.680543 13.804457 18 C 5.985411 4.760989 5.093089 6.931325 13.793342 19 C 5.961197 4.299992 4.660896 6.214447 13.010520 20 C 5.277077 3.565599 3.633167 5.095969 12.196290 21 C 5.811739 4.647457 3.791578 2.385395 9.960071 22 C 6.765220 5.869813 4.853826 1.346898 8.930321 23 C 8.471013 7.994659 6.809846 2.311787 7.791407 24 C 8.889122 8.051217 7.004537 1.342247 6.875985 25 C 10.313144 9.362431 8.370581 2.445509 5.400651 26 C 11.300153 10.523965 9.452330 3.727682 4.841858 27 C 12.622305 11.750087 10.723224 4.873257 3.516119 28 C 13.042790 11.943790 11.032741 5.078659 2.596673 29 C 12.204468 10.939463 10.127294 4.232330 3.517463 30 C 10.834717 9.615923 8.774797 2.844697 4.841735 31 C 14.448841 13.298059 12.417509 6.479910 1.163874 32 H 2.156338 2.102925 3.136389 9.009184 16.499491 33 H 2.153251 3.245033 2.137714 6.584939 14.011561 34 H 4.380951 4.267347 3.733926 5.834498 13.225461 35 H 6.814004 5.651749 6.098045 7.866895 14.486658 36 H 6.324791 4.809419 4.208978 2.559768 9.756046 37 H 9.182835 8.888053 7.652166 3.346908 7.723499 38 H 11.138854 10.577884 9.422141 4.085023 5.639528 39 H 13.410952 12.648981 11.574643 5.834799 3.499284 40 H 12.708721 11.289282 10.582590 4.870030 3.500518 41 H 10.255152 8.880858 8.145240 2.485847 5.657751 42 H 4.219329 2.510638 2.057426 4.771418 11.991262 43 H 3.989675 3.243224 2.081190 4.522431 11.795433 11 12 13 14 15 11 C 0.000000 12 C 2.097873 0.000000 13 C 3.487318 2.533040 0.000000 14 C 4.367546 3.299474 1.559985 0.000000 15 C 4.252742 3.831733 2.578884 1.570682 0.000000 16 C 4.427770 4.045468 3.617385 2.577636 1.401543 17 C 4.944754 5.057906 4.761451 3.849311 2.402816 18 C 5.338533 5.808333 5.141740 4.381308 2.810676 19 C 5.168221 5.644507 4.468852 3.880050 2.440056 20 C 4.617270 4.717356 3.187771 2.598354 1.398767 21 C 5.722989 4.671564 2.498816 1.486104 2.456312 22 C 6.866897 5.528513 3.557232 2.580320 3.657186 23 C 8.845938 7.171853 5.618566 4.756197 5.902694 24 C 9.056456 7.608962 5.669006 4.814919 5.817540 25 C 10.422642 9.035611 6.990952 6.187828 7.097248 26 C 11.524288 9.997125 8.110642 7.324758 8.308568 27 C 12.794181 11.322868 9.349419 8.587962 9.508874 28 C 13.070848 11.773499 9.614127 8.875319 9.665709 29 C 12.116695 10.975702 8.695810 7.968813 8.651994 30 C 10.771865 9.605083 7.352409 6.592579 7.318259 31 C 14.447088 13.183484 10.989403 10.272854 11.022733 32 H 1.081503 3.141346 4.475487 5.326742 5.009634 33 H 3.157232 1.079707 2.862672 3.405629 4.219880 34 H 4.569851 3.821052 3.856242 2.805676 2.181802 35 H 6.121582 6.762721 6.214686 5.466867 3.896380 36 H 6.010223 5.285943 2.907986 2.197327 2.686574 37 H 9.666344 7.884673 6.529323 5.703768 6.867526 38 H 11.489734 9.826288 8.153011 7.370531 8.444553 39 H 13.654043 12.100136 10.226873 9.473394 10.438348 40 H 12.512871 11.520881 9.149970 8.462041 9.022845 41 H 10.080275 9.075671 6.725089 5.985245 6.586050 42 H 3.759746 3.343592 1.087046 2.183976 2.840327 43 H 4.118121 2.776324 1.092093 2.162522 3.509272 16 17 18 19 20 16 C 0.000000 17 C 1.389990 0.000000 18 C 2.440754 1.398331 0.000000 19 C 2.811168 2.400103 1.388668 0.000000 20 C 2.397519 2.723241 2.374327 1.371259 0.000000 21 C 3.578232 4.712412 5.019743 4.308887 3.026147 22 C 4.544878 5.719101 6.145168 5.539818 4.330092 23 C 6.512857 7.713559 8.316712 7.867313 6.716459 24 C 6.616918 7.709012 8.083097 7.466533 6.358099 25 C 7.927642 8.932051 9.187729 8.508391 7.477000 26 C 9.050658 10.092261 10.441574 9.831370 8.790428 27 C 10.280973 11.260692 11.520374 10.864950 9.880009 28 C 10.523888 11.402584 11.492840 10.742836 9.839951 29 C 9.581359 10.395313 10.371278 9.550471 8.690595 30 C 8.252185 9.122289 9.165294 8.364105 7.436337 31 C 11.887064 12.718525 12.748271 11.977713 11.127016 32 H 5.087973 5.352072 5.602042 5.501210 5.183087 33 H 4.368280 5.523158 6.420511 6.307100 5.294234 34 H 1.082586 2.133785 3.405958 3.892428 3.399606 35 H 3.404706 2.141144 1.089599 2.180599 3.381850 36 H 3.964014 4.877469 4.875909 3.929765 2.712930 37 H 7.376126 8.584491 9.265157 8.884192 7.746486 38 H 9.091284 10.200857 10.686941 10.166147 9.082597 39 H 11.159597 12.164010 12.484265 11.871407 10.874696 40 H 9.996906 10.713633 10.550488 9.664992 8.896714 41 H 7.590231 8.391254 8.320810 7.446758 6.559557 42 H 4.076707 5.031676 5.114781 4.194447 2.943092 43 H 4.483442 5.720144 6.182899 5.515641 4.197929 21 22 23 24 25 21 C 0.000000 22 C 1.382107 0.000000 23 C 3.805393 2.438432 0.000000 24 C 3.540084 2.236074 1.408985 0.000000 25 C 4.822225 3.621681 2.562617 1.475553 0.000000 26 C 6.043437 4.749321 3.027455 2.514765 1.405285 27 C 7.245441 6.010234 4.415568 3.787251 2.428138 28 C 7.443266 6.358470 5.234124 4.279346 2.803978 29 C 6.495996 5.572535 4.986515 3.768731 2.428368 30 C 5.126675 4.185494 3.809842 2.487784 1.406078 31 C 8.826328 7.775563 6.641373 5.712124 4.236777 32 H 6.657047 7.853959 9.890799 10.057506 11.404965 33 H 4.674169 5.282696 6.610975 7.221737 8.668058 34 H 3.901209 4.644207 6.317928 6.649969 8.024137 35 H 6.058768 7.146580 9.270795 9.005459 10.051676 36 H 1.084085 2.088200 4.471125 3.878031 4.939897 37 H 4.852166 3.501216 1.080831 2.240912 2.946129 38 H 6.226006 4.863594 2.719437 2.752451 2.170117 39 H 8.179039 6.897313 5.066486 4.661820 3.410622 40 H 6.976420 6.213325 5.931802 4.635957 3.411509 41 H 4.500063 3.799636 4.087480 2.679751 2.153218 42 H 2.703681 3.884912 6.093862 5.902034 7.098224 43 H 2.757966 3.450945 5.176299 5.349392 6.664958 26 27 28 29 30 26 C 0.000000 27 C 1.388872 0.000000 28 C 2.416959 1.405006 0.000000 29 C 2.797789 2.434253 1.405903 0.000000 30 C 2.423013 2.797097 2.416451 1.387788 0.000000 31 C 3.726388 2.457314 1.432799 2.458829 3.726299 32 H 12.537481 13.791662 14.021125 13.024080 11.692929 33 H 9.515637 10.869140 11.435495 10.747942 9.378679 34 H 9.032574 10.317490 10.700107 9.870631 8.522004 35 H 11.302383 12.337401 12.257973 11.119342 9.965943 36 H 6.271303 7.347275 7.339252 6.243500 4.940337 37 H 2.888734 4.225131 5.278845 5.317568 4.327460 38 H 1.083849 2.130928 3.390934 3.881506 3.413512 39 H 2.149200 1.083944 2.161480 3.416339 3.881033 40 H 3.881908 3.416087 2.161993 1.084129 2.149123 41 H 3.402159 3.880260 3.400740 2.146171 1.083202 42 H 8.304521 9.457257 9.570321 8.548944 7.259477 43 H 7.676733 8.928860 9.290151 8.478986 7.152069 31 32 33 34 35 31 C 0.000000 32 H 15.383870 0.000000 33 H 12.855895 4.172084 0.000000 34 H 12.089871 5.300687 3.922387 0.000000 35 H 13.471560 6.238788 7.399485 4.269486 0.000000 36 H 8.660007 6.851461 5.457123 4.524096 5.862723 37 H 6.613377 10.726172 7.218512 7.073969 10.205264 38 H 4.586313 12.531564 9.241778 8.945025 11.575038 39 H 2.679938 14.670122 11.580619 11.128089 13.302961 40 H 2.681376 13.371179 11.379735 10.386070 11.241541 41 H 4.602138 10.956309 8.960906 7.973765 9.107057 42 H 10.896202 4.603801 3.842369 4.549577 6.150298 43 H 10.667130 5.145418 2.774197 4.544767 7.263946 36 37 38 39 40 36 H 0.000000 37 H 5.549151 0.000000 38 H 6.625965 2.215026 0.000000 39 H 8.347278 4.664377 2.451773 0.000000 40 H 6.566633 6.342633 4.965592 4.311540 0.000000 41 H 4.134259 4.814783 4.308500 4.964203 2.477367 42 H 2.688864 7.067009 8.477512 10.388478 8.886828 43 H 3.310021 6.006043 7.640564 9.749265 9.011227 41 42 43 41 H 0.000000 42 H 6.525005 0.000000 43 H 6.646030 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): 0.3099657 0.0578090 0.0546211 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 2787.7255527197 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-59935.chk" B after Tr= 0.000050 -0.000028 0.000016 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2532. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2758 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2532. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2851 1269. Error on total polarization charges = 0.01041 SCF Done: E(RB3LYP) = -1754.75209946 A.U. after 6 cycles NFock= 6 Conv=0.98D-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 -0.000001073 -0.000000156 -0.000000418 2 9 -0.000000599 0.000002349 0.000000229 3 9 0.000001143 0.000000046 0.000000445 4 8 -0.000001028 0.000000107 -0.000000356 5 1 -0.000001144 0.000000593 -0.000000317 6 7 -0.000001290 -0.000000570 -0.000000611 7 7 -0.000000144 -0.000000615 -0.000000162 8 7 -0.000000552 -0.000000658 -0.000000308 9 7 0.000000250 -0.000000191 0.000000057 10 7 0.000001689 -0.000000609 0.000000491 11 6 -0.000000629 -0.000000548 -0.000000339 12 6 -0.000001221 -0.000000649 -0.000000595 13 6 -0.000000241 -0.000000741 -0.000000241 14 6 -0.000000276 -0.000000025 -0.000000112 15 6 -0.000000011 0.000000619 0.000000134 16 6 -0.000000457 0.000001227 0.000000058 17 6 -0.000000187 0.000001770 0.000000258 18 6 0.000000544 0.000001773 0.000000551 19 6 0.000000961 0.000001210 0.000000571 20 6 0.000000665 0.000000618 0.000000357 21 6 0.000000081 -0.000000091 0.000000008 22 6 -0.000000183 -0.000000146 -0.000000083 23 6 -0.000000831 -0.000000253 -0.000000360 24 6 -0.000000108 -0.000000277 -0.000000099 25 6 0.000000269 -0.000000342 0.000000039 26 6 -0.000000075 -0.000000449 -0.000000134 27 6 0.000000284 -0.000000542 0.000000000 28 6 0.000001008 -0.000000491 0.000000267 29 6 0.000001362 -0.000000347 0.000000409 30 6 0.000000995 -0.000000310 0.000000299 31 6 0.000001357 -0.000000514 0.000000489 32 1 -0.000000486 -0.000000479 -0.000000272 33 1 -0.000001633 -0.000000719 -0.000000734 34 1 -0.000001013 0.000001242 -0.000000143 35 1 0.000000726 0.000002259 0.000000703 36 1 0.000000652 -0.000000106 0.000000222 37 1 -0.000001217 -0.000000306 -0.000000518 38 1 -0.000000640 -0.000000488 -0.000000330 39 1 0.000000004 -0.000000605 -0.000000107 40 1 0.000001916 -0.000000327 0.000000657 41 1 0.000001264 -0.000000216 0.000000433 42 1 0.000000326 -0.000000887 -0.000000047 43 1 -0.000000460 -0.000001155 -0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002349 RMS 0.000000734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000062 RMS 0.000000009 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= 3.55D-11 DEPred=-1.19D-11 R=-2.99D+00 Trust test=-2.99D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00036 0.00298 0.00303 0.00671 0.00920 Eigenvalues --- 0.01191 0.01471 0.01504 0.01601 0.01733 Eigenvalues --- 0.01756 0.01786 0.01954 0.01990 0.02016 Eigenvalues --- 0.02019 0.02083 0.02088 0.02093 0.02127 Eigenvalues --- 0.02131 0.02152 0.02159 0.02166 0.02243 Eigenvalues --- 0.02301 0.02321 0.02406 0.02421 0.02430 Eigenvalues --- 0.02517 0.03766 0.04144 0.04752 0.05091 Eigenvalues --- 0.05473 0.06470 0.06671 0.07094 0.07499 Eigenvalues --- 0.07804 0.08263 0.09400 0.11678 0.12896 Eigenvalues --- 0.14698 0.15246 0.15803 0.15968 0.15985 Eigenvalues --- 0.16000 0.16004 0.16008 0.16058 0.16146 Eigenvalues --- 0.16227 0.17557 0.18842 0.19646 0.22042 Eigenvalues --- 0.22437 0.22908 0.23072 0.23411 0.23780 Eigenvalues --- 0.23973 0.24134 0.24219 0.24685 0.24987 Eigenvalues --- 0.25012 0.25116 0.25253 0.25680 0.25805 Eigenvalues --- 0.26612 0.28305 0.31175 0.33222 0.33773 Eigenvalues --- 0.34405 0.34636 0.34949 0.35040 0.35288 Eigenvalues --- 0.35385 0.35404 0.35481 0.35575 0.35689 Eigenvalues --- 0.35946 0.35998 0.36286 0.36530 0.38351 Eigenvalues --- 0.39253 0.39660 0.40401 0.41427 0.41911 Eigenvalues --- 0.42351 0.42529 0.44122 0.44787 0.44957 Eigenvalues --- 0.45598 0.45936 0.46124 0.46231 0.47723 Eigenvalues --- 0.48363 0.49325 0.50547 0.50596 0.51171 Eigenvalues --- 0.52163 0.53008 0.53477 0.54290 0.55442 Eigenvalues --- 0.58823 0.65112 1.25581 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-6.50445087D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.81060 0.18940 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000631 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 3.38081 -0.00000 0.00000 -0.00000 0.00000 3.38081 R2 3.20006 -0.00000 -0.00000 -0.00000 -0.00000 3.20006 R3 2.56551 -0.00000 -0.00000 -0.00000 -0.00000 2.56551 R4 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R5 1.83169 0.00000 0.00000 0.00000 0.00000 1.83169 R6 2.68135 -0.00000 0.00000 -0.00000 -0.00000 2.68135 R7 2.57927 -0.00000 0.00000 -0.00000 -0.00000 2.57927 R8 2.50311 0.00000 -0.00000 0.00000 0.00000 2.50311 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 2.55463 0.00000 -0.00000 0.00000 0.00000 2.55463 R12 2.73978 -0.00000 -0.00000 -0.00000 -0.00000 2.73978 R13 2.54527 -0.00000 0.00000 0.00000 0.00000 2.54527 R14 2.53648 -0.00000 -0.00000 -0.00000 -0.00000 2.53648 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 -0.00000 0.00000 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 2.96816 0.00000 -0.00000 0.00000 -0.00000 2.96816 R22 2.80833 -0.00000 0.00000 -0.00000 0.00000 2.80833 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 2.62670 R26 2.04579 0.00000 -0.00000 0.00000 -0.00000 2.04579 R27 2.64246 -0.00000 -0.00000 -0.00000 -0.00000 2.64246 R28 2.62420 -0.00000 0.00000 0.00000 0.00000 2.62420 R29 2.05904 -0.00000 -0.00000 -0.00000 -0.00000 2.05904 R30 2.59130 0.00000 -0.00000 0.00000 0.00000 2.59130 R31 2.61180 0.00000 -0.00000 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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 2.11333 A7 2.25802 0.00000 -0.00000 0.00000 0.00000 2.25802 A8 1.96367 -0.00000 -0.00000 -0.00000 -0.00000 1.96367 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 2.12174 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 -0.00000 -0.00000 2.14130 A15 1.96608 -0.00000 0.00000 -0.00000 -0.00000 1.96608 A16 1.87672 -0.00000 0.00000 -0.00000 -0.00000 1.87672 A17 1.90431 0.00000 -0.00000 0.00000 0.00000 1.90431 A18 1.91815 0.00000 0.00000 -0.00000 -0.00000 1.91815 A19 1.88414 -0.00000 -0.00000 0.00000 0.00000 1.88414 A20 1.91424 -0.00000 -0.00000 -0.00000 -0.00000 1.91424 A21 1.83067 -0.00000 -0.00000 0.00000 0.00000 1.83067 A22 1.95405 0.00000 -0.00000 0.00000 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0.00000 -0.00000 -0.00087 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 -0.00029 -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 0.000039 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.618012D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176687 5.334114 7.729665 2 9 0 -0.350236 7.448852 1.367151 3 9 0 2.902103 10.173458 4.808732 4 8 0 2.670611 5.922652 5.014237 5 1 0 1.722393 5.726680 4.969564 6 7 0 5.256574 6.050112 1.667679 7 7 0 4.960325 8.130416 2.528373 8 7 0 4.756777 7.180516 3.485723 9 7 0 1.853439 7.720870 8.754257 10 7 0 -0.050919 9.151661 15.999478 11 6 0 5.256022 7.399780 1.464392 12 6 0 4.935174 5.952675 2.948985 13 6 0 4.376921 7.547799 4.835840 14 6 0 2.858116 7.325572 5.114051 15 6 0 1.977219 8.111075 4.077689 16 6 0 1.169406 7.414362 3.168652 17 6 0 0.428550 8.136952 2.240714 18 6 0 0.421770 9.535107 2.219568 19 6 0 1.247677 10.223561 3.098378 20 6 0 2.010420 9.506298 3.983878 21 6 0 2.502279 7.840481 6.461920 22 6 0 2.169712 7.117856 7.592156 23 6 0 1.760460 5.492727 9.363432 24 6 0 1.630341 6.842887 9.744712 25 6 0 1.271650 7.317443 11.095044 26 6 0 1.089222 6.424428 12.164655 27 6 0 0.749202 6.891365 13.427716 28 6 0 0.586036 8.270403 13.641432 29 6 0 0.767969 9.172693 12.578729 30 6 0 1.107473 8.695578 11.320535 31 6 0 0.234678 8.756463 14.942665 32 1 0 5.485481 7.855351 0.510740 33 1 0 4.821717 5.044083 3.521134 34 1 0 1.137523 6.332843 3.132671 35 1 0 -0.267743 10.037166 1.541531 36 1 0 2.501597 8.917421 6.586177 37 1 0 1.622188 4.614117 9.977533 38 1 0 1.214232 5.357041 12.023988 39 1 0 0.610976 6.195769 14.247456 40 1 0 0.642398 10.236706 12.744388 41 1 0 1.248205 9.386066 10.497889 42 1 0 4.628704 8.596350 4.973007 43 1 0 4.941674 6.938247 5.544478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165126 0.000000 3 F 5.698888 5.463118 0.000000 4 O 2.822036 4.975544 4.262062 0.000000 5 H 2.824651 4.498782 4.603413 0.969288 0.000000 6 N 6.837107 5.786459 5.693129 4.231182 4.847420 7 N 6.528505 5.478596 3.689219 4.036896 4.713975 8 N 5.298783 5.535515 3.761365 2.875877 3.677351 9 N 2.617419 7.713592 4.762568 4.229552 4.279938 10 N 9.376871 14.734115 11.618830 11.768974 11.684783 11 C 7.280310 5.607315 4.941541 4.633320 5.250907 12 C 5.553987 5.716319 5.040540 3.065031 3.802075 13 C 4.256248 5.864094 3.011628 2.363138 3.221936 14 C 3.357334 4.934367 2.864543 1.418911 1.966520 15 C 4.592192 3.633538 2.375553 2.479337 2.558460 16 C 5.113207 2.357096 3.647563 2.808025 2.529298 17 C 6.406283 1.357608 4.106158 4.197904 3.863943 18 C 7.147674 2.382240 3.641883 5.090903 4.874239 19 C 6.798423 3.639983 2.380114 4.918646 4.893733 20 C 5.609428 4.080813 1.385851 3.786821 3.916637 21 C 2.827554 5.852084 2.887156 2.408774 2.702500 22 C 1.789048 6.723866 4.197684 2.885321 3.002241 23 C 1.693398 8.498350 6.630074 4.464157 4.400257 24 C 2.575908 8.629797 6.088841 4.930151 4.904736 25 C 4.009795 9.863046 7.094570 6.393649 6.344699 26 C 4.694731 10.941096 8.452892 7.340371 7.256521 27 C 6.077049 12.123398 9.470692 8.684287 8.593249 28 C 6.789768 12.337322 9.327507 9.180734 9.108410 29 C 6.342917 11.398311 8.119662 8.450110 8.407457 30 C 5.033587 10.136522 6.914362 7.064128 7.037564 31 C 8.216522 13.650881 10.574481 10.608390 10.528800 32 H 8.331724 5.912214 5.524509 5.651576 6.210731 33 H 4.979160 6.096855 5.626128 2.761974 3.488510 34 H 4.817642 2.564364 4.546784 2.461485 2.020812 35 H 8.147818 2.595493 4.554239 6.133746 5.855966 36 H 3.775344 6.126000 2.212994 3.386474 3.660796 37 H 2.424619 9.277114 7.698114 5.238870 5.131042 38 H 4.400915 10.972301 8.837799 7.181752 7.082356 39 H 6.758365 12.976764 10.495751 9.464091 9.355991 40 H 7.178921 11.755806 8.251358 9.081847 9.052879 41 H 4.994343 9.469857 5.976778 6.639949 6.646679 42 H 4.924808 6.253702 2.344228 3.314286 4.084319 43 H 3.872136 6.761293 3.894581 2.543682 3.487434 6 7 8 9 10 6 N 0.000000 7 N 2.270731 0.000000 8 N 2.198384 1.363913 0.000000 9 N 8.036936 6.970086 6.039768 0.000000 10 N 15.594536 14.409240 13.549665 7.626728 0.000000 11 C 1.364892 1.324130 2.093586 8.051261 15.572458 12 C 1.324589 2.218130 1.351854 6.806232 14.332133 13 C 3.613046 2.450348 1.449829 4.663894 12.116310 14 C 4.388265 3.428233 2.505475 3.796938 11.414448 15 C 4.561785 3.361499 2.990369 4.694451 12.137760 16 C 4.562788 3.910723 3.608940 5.635675 13.005288 17 C 5.290849 4.540900 4.604168 6.680544 13.804460 18 C 5.985408 4.760987 5.093087 6.931327 13.793346 19 C 5.961193 4.299990 4.660894 6.214448 13.010523 20 C 5.277074 3.565597 3.633166 5.095970 12.196292 21 C 5.811739 4.647456 3.791578 2.385395 9.960072 22 C 6.765221 5.869812 4.853826 1.346898 8.930321 23 C 8.471015 7.994658 6.809846 2.311787 7.791406 24 C 8.889123 8.051216 7.004537 1.342247 6.875985 25 C 10.313144 9.362430 8.370581 2.445509 5.400651 26 C 11.300152 10.523962 9.452327 3.727681 4.841858 27 C 12.622304 11.750084 10.723222 4.873257 3.516119 28 C 13.042790 11.943789 11.032740 5.078659 2.596673 29 C 12.204470 10.939463 10.127296 4.232331 3.517463 30 C 10.834719 9.615924 8.774799 2.844697 4.841735 31 C 14.448842 13.298057 12.417508 6.479910 1.163874 32 H 2.156338 2.102925 3.136389 9.009184 16.499490 33 H 2.153251 3.245033 2.137714 6.584941 14.011562 34 H 4.380950 4.267348 3.733925 5.834500 13.225463 35 H 6.814000 5.651747 6.098043 7.866896 14.486662 36 H 6.324791 4.809417 4.208977 2.559768 9.756047 37 H 9.182838 8.888054 7.652166 3.346908 7.723498 38 H 11.138851 10.577879 9.422136 4.085023 5.639528 39 H 13.410950 12.648976 11.574640 5.834799 3.499284 40 H 12.708724 11.289283 10.582593 4.870031 3.500518 41 H 10.255156 8.880861 8.145244 2.485848 5.657751 42 H 4.219329 2.510638 2.057426 4.771416 11.991260 43 H 3.989675 3.243224 2.081190 4.522431 11.795433 11 12 13 14 15 11 C 0.000000 12 C 2.097873 0.000000 13 C 3.487318 2.533040 0.000000 14 C 4.367547 3.299474 1.559985 0.000000 15 C 4.252741 3.831732 2.578884 1.570682 0.000000 16 C 4.427769 4.045466 3.617385 2.577636 1.401543 17 C 4.944753 5.057902 4.761450 3.849311 2.402816 18 C 5.338530 5.808329 5.141740 4.381308 2.810676 19 C 5.168218 5.644503 4.468852 3.880050 2.440056 20 C 4.617267 4.717354 3.187771 2.598354 1.398767 21 C 5.722989 4.671564 2.498816 1.486104 2.456312 22 C 6.866897 5.528514 3.557232 2.580320 3.657187 23 C 8.845938 7.171854 5.618565 4.756197 5.902695 24 C 9.056456 7.608963 5.669006 4.814919 5.817540 25 C 10.422641 9.035612 6.990951 6.187828 7.097249 26 C 11.524286 9.997124 8.110639 7.324758 8.308570 27 C 12.794179 11.322867 9.349416 8.587962 9.508876 28 C 13.070847 11.773500 9.614126 8.875319 9.665710 29 C 12.116696 10.975705 8.695812 7.968814 8.651994 30 C 10.771866 9.605085 7.352411 6.592580 7.318259 31 C 14.447087 13.183484 10.989402 10.272855 11.022735 32 H 1.081503 3.141346 4.475487 5.326742 5.009633 33 H 3.157232 1.079707 2.862672 3.405629 4.219878 34 H 4.569851 3.821050 3.856242 2.805677 2.181802 35 H 6.121579 6.762717 6.214686 5.466867 3.896380 36 H 6.010222 5.285942 2.907986 2.197327 2.686574 37 H 9.666345 7.884675 6.529322 5.703768 6.867527 38 H 11.489731 9.826285 8.153005 7.370529 8.444555 39 H 13.654040 12.100134 10.226868 9.473394 10.438351 40 H 12.512872 11.520884 9.149973 8.462042 9.022845 41 H 10.080278 9.075675 6.725094 5.985246 6.586048 42 H 3.759746 3.343592 1.087046 2.183976 2.840328 43 H 4.118121 2.776325 1.092093 2.162522 3.509272 16 17 18 19 20 16 C 0.000000 17 C 1.389990 0.000000 18 C 2.440754 1.398331 0.000000 19 C 2.811168 2.400103 1.388668 0.000000 20 C 2.397519 2.723241 2.374327 1.371259 0.000000 21 C 3.578233 4.712412 5.019744 4.308887 3.026147 22 C 4.544878 5.719102 6.145169 5.539818 4.330092 23 C 6.512858 7.713560 8.316713 7.867314 6.716460 24 C 6.616919 7.709014 8.083099 7.466534 6.358099 25 C 7.927644 8.932053 9.187731 8.508393 7.477001 26 C 9.050662 10.092266 10.441579 9.831373 8.790429 27 C 10.280977 11.260698 11.520380 10.864954 9.880011 28 C 10.523890 11.402587 11.492843 10.742838 9.839952 29 C 9.581359 10.395312 10.371278 9.550471 8.690595 30 C 8.252185 9.122288 9.165293 8.364105 7.436337 31 C 11.887067 12.718528 12.748274 11.977716 11.127018 32 H 5.087973 5.352071 5.602040 5.501206 5.183084 33 H 4.368277 5.523154 6.420507 6.307097 5.294231 34 H 1.082586 2.133785 3.405958 3.892428 3.399606 35 H 3.404706 2.141144 1.089599 2.180599 3.381850 36 H 3.964014 4.877469 4.875910 3.929766 2.712931 37 H 7.376127 8.584492 9.265158 8.884193 7.746487 38 H 9.091290 10.200865 10.686949 10.166151 9.082599 39 H 11.159602 12.164017 12.484272 11.871412 10.874699 40 H 9.996905 10.713630 10.550486 9.664991 8.896714 41 H 7.590228 8.391249 8.320806 7.446755 6.559556 42 H 4.076707 5.031676 5.114782 4.194448 2.943092 43 H 4.483441 5.720143 6.182899 5.515642 4.197929 21 22 23 24 25 21 C 0.000000 22 C 1.382107 0.000000 23 C 3.805393 2.438432 0.000000 24 C 3.540083 2.236074 1.408985 0.000000 25 C 4.822225 3.621681 2.562617 1.475553 0.000000 26 C 6.043436 4.749321 3.027455 2.514765 1.405285 27 C 7.245440 6.010233 4.415568 3.787251 2.428138 28 C 7.443266 6.358470 5.234123 4.279346 2.803978 29 C 6.495996 5.572535 4.986515 3.768731 2.428368 30 C 5.126676 4.185495 3.809842 2.487784 1.406078 31 C 8.826328 7.775563 6.641373 5.712124 4.236777 32 H 6.657046 7.853960 9.890800 10.057506 11.404964 33 H 4.674170 5.282697 6.610977 7.221739 8.668060 34 H 3.901209 4.644208 6.317929 6.649970 8.024139 35 H 6.058769 7.146581 9.270796 9.005461 10.051678 36 H 1.084085 2.088200 4.471125 3.878031 4.939897 37 H 4.852166 3.501216 1.080831 2.240912 2.946129 38 H 6.226005 4.863594 2.719437 2.752450 2.170117 39 H 8.179038 6.897312 5.066485 4.661820 3.410622 40 H 6.976421 6.213325 5.931802 4.635957 3.411509 41 H 4.500064 3.799637 4.087480 2.679751 2.153218 42 H 2.703680 3.884911 6.093860 5.902032 7.098222 43 H 2.757966 3.450945 5.176298 5.349392 6.664957 26 27 28 29 30 26 C 0.000000 27 C 1.388872 0.000000 28 C 2.416959 1.405006 0.000000 29 C 2.797789 2.434253 1.405903 0.000000 30 C 2.423013 2.797097 2.416451 1.387788 0.000000 31 C 3.726389 2.457315 1.432799 2.458829 3.726299 32 H 12.537479 13.791660 14.021124 13.024081 11.692930 33 H 9.515637 10.869140 11.435497 10.747946 9.378682 34 H 9.032578 10.317494 10.700109 9.870630 8.522003 35 H 11.302389 12.337408 12.257977 11.119342 9.965942 36 H 6.271303 7.347275 7.339253 6.243501 4.940338 37 H 2.888733 4.225130 5.278844 5.317568 4.327459 38 H 1.083849 2.130928 3.390934 3.881506 3.413512 39 H 2.149200 1.083944 2.161480 3.416339 3.881033 40 H 3.881908 3.416087 2.161993 1.084129 2.149123 41 H 3.402159 3.880260 3.400740 2.146171 1.083202 42 H 8.304516 9.457252 9.570319 8.548945 7.259478 43 H 7.676728 8.928856 9.290151 8.478989 7.152073 31 32 33 34 35 31 C 0.000000 32 H 15.383868 0.000000 33 H 12.855897 4.172084 0.000000 34 H 12.089873 5.300688 3.922383 0.000000 35 H 13.471564 6.238785 7.399480 4.269486 0.000000 36 H 8.660007 6.851459 5.457124 4.524097 5.862724 37 H 6.613376 10.726174 7.218514 7.073970 10.205265 38 H 4.586313 12.531560 9.241776 8.945032 11.575047 39 H 2.679938 14.670119 11.580618 11.128094 13.302970 40 H 2.681376 13.371180 11.379739 10.386068 11.241538 41 H 4.602138 10.956311 8.960911 7.973761 9.107051 42 H 10.896200 4.603800 3.842369 4.549577 6.150299 43 H 10.667130 5.145418 2.774197 4.544766 7.263946 36 37 38 39 40 36 H 0.000000 37 H 5.549151 0.000000 38 H 6.625964 2.215026 0.000000 39 H 8.347277 4.664377 2.451773 0.000000 40 H 6.566635 6.342632 4.965592 4.311540 0.000000 41 H 4.134261 4.814783 4.308500 4.964203 2.477367 42 H 2.688864 7.067008 8.477504 10.388471 8.886831 43 H 3.310022 6.006043 7.640556 9.749259 9.011233 41 42 43 41 H 0.000000 42 H 6.525009 0.000000 43 H 6.646038 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): 0.3099658 0.0578090 0.0546211 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 2787.7255799030 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-59935.chk" B after Tr= -0.000008 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 3.55D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2609 1223. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2501 1745. Error on total polarization charges = 0.01041 SCF Done: E(RB3LYP) = -1754.75209946 A.U. after 2 cycles NFock= 2 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 -0.000001072 -0.000000175 -0.000000462 2 9 -0.000000591 0.000002360 0.000000244 3 9 0.000001132 0.000000023 0.000000425 4 8 -0.000001010 0.000000101 -0.000000391 5 1 -0.000001159 0.000000594 -0.000000319 6 7 -0.000001334 -0.000000548 -0.000000682 7 7 -0.000000114 -0.000000650 -0.000000078 8 7 -0.000000596 -0.000000632 -0.000000350 9 7 0.000000235 -0.000000125 0.000000061 10 7 0.000001689 -0.000000608 0.000000490 11 6 -0.000000617 -0.000000585 -0.000000360 12 6 -0.000001158 -0.000000609 -0.000000506 13 6 -0.000000241 -0.000000746 -0.000000303 14 6 -0.000000237 -0.000000030 -0.000000138 15 6 -0.000000047 0.000000674 0.000000103 16 6 -0.000000473 0.000001220 0.000000050 17 6 -0.000000163 0.000001807 0.000000270 18 6 0.000000612 0.000001897 0.000000615 19 6 0.000000947 0.000000877 0.000000576 20 6 0.000000619 0.000000769 0.000000315 21 6 0.000000092 -0.000000064 -0.000000039 22 6 -0.000000183 -0.000000180 -0.000000052 23 6 -0.000000829 -0.000000253 -0.000000306 24 6 -0.000000119 -0.000000338 -0.000000056 25 6 0.000000266 -0.000000334 0.000000044 26 6 -0.000000083 -0.000000448 -0.000000120 27 6 0.000000281 -0.000000555 -0.000000005 28 6 0.000001010 -0.000000496 0.000000259 29 6 0.000001369 -0.000000340 0.000000406 30 6 0.000000999 -0.000000306 0.000000303 31 6 0.000001355 -0.000000511 0.000000498 32 1 -0.000000492 -0.000000477 -0.000000272 33 1 -0.000001630 -0.000000739 -0.000000728 34 1 -0.000001009 0.000001238 -0.000000135 35 1 0.000000727 0.000002247 0.000000714 36 1 0.000000647 -0.000000074 0.000000227 37 1 -0.000001219 -0.000000316 -0.000000509 38 1 -0.000000649 -0.000000493 -0.000000335 39 1 -0.000000007 -0.000000603 -0.000000110 40 1 0.000001925 -0.000000327 0.000000661 41 1 0.000001275 -0.000000213 0.000000434 42 1 0.000000327 -0.000000882 -0.000000049 43 1 -0.000000479 -0.000001151 -0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002360 RMS 0.000000735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000029 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 Trust test= 0.00D+00 RLast= 2.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00032 0.00301 0.00311 0.00665 0.00918 Eigenvalues --- 0.01195 0.01470 0.01503 0.01601 0.01734 Eigenvalues --- 0.01757 0.01786 0.01955 0.01999 0.02016 Eigenvalues --- 0.02019 0.02083 0.02087 0.02092 0.02128 Eigenvalues --- 0.02131 0.02152 0.02159 0.02166 0.02244 Eigenvalues --- 0.02297 0.02320 0.02408 0.02425 0.02431 Eigenvalues --- 0.02521 0.03776 0.04159 0.04756 0.05100 Eigenvalues --- 0.05476 0.06475 0.06690 0.07104 0.07512 Eigenvalues --- 0.07812 0.08263 0.09406 0.11648 0.12886 Eigenvalues --- 0.14710 0.15305 0.15808 0.15967 0.15985 Eigenvalues --- 0.16001 0.16004 0.16008 0.16063 0.16146 Eigenvalues --- 0.16234 0.17552 0.18914 0.19705 0.22042 Eigenvalues --- 0.22441 0.22904 0.23078 0.23381 0.23781 Eigenvalues --- 0.23961 0.24140 0.24225 0.24686 0.24986 Eigenvalues --- 0.25012 0.25111 0.25265 0.25695 0.25813 Eigenvalues --- 0.26609 0.28327 0.31176 0.33233 0.33745 Eigenvalues --- 0.34412 0.34657 0.34983 0.35038 0.35290 Eigenvalues --- 0.35384 0.35404 0.35490 0.35578 0.35702 Eigenvalues --- 0.35947 0.35999 0.36334 0.36675 0.38343 Eigenvalues --- 0.39280 0.39658 0.40397 0.41439 0.41910 Eigenvalues --- 0.42383 0.42456 0.44169 0.44798 0.44961 Eigenvalues --- 0.45610 0.45945 0.46122 0.46248 0.47818 Eigenvalues --- 0.48365 0.49353 0.50565 0.50599 0.51181 Eigenvalues --- 0.52234 0.52990 0.53443 0.54306 0.55500 Eigenvalues --- 0.58818 0.65109 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-7.93851594D-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: 0.24864 0.75136 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000483 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 3.38081 0.00000 -0.00000 0.00000 -0.00000 3.38081 R2 3.20006 0.00000 0.00000 0.00000 0.00000 3.20006 R3 2.56551 -0.00000 0.00000 -0.00000 -0.00000 2.56551 R4 2.61888 0.00000 -0.00000 0.00000 -0.00000 2.61888 R5 1.83169 0.00000 -0.00000 0.00000 0.00000 1.83169 R6 2.68135 0.00000 0.00000 -0.00000 0.00000 2.68135 R7 2.57927 -0.00000 0.00000 -0.00000 -0.00000 2.57927 R8 2.50311 0.00000 -0.00000 0.00000 0.00000 2.50311 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 2.55463 -0.00000 -0.00000 0.00000 -0.00000 2.55463 R12 2.73978 -0.00000 0.00000 -0.00000 -0.00000 2.73978 R13 2.54527 0.00000 -0.00000 0.00000 -0.00000 2.54527 R14 2.53648 0.00000 0.00000 0.00000 0.00000 2.53648 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 -0.00000 -0.00000 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 2.96816 0.00000 0.00000 0.00000 0.00000 2.96816 R22 2.80833 0.00000 -0.00000 0.00000 0.00000 2.80833 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 2.62670 R26 2.04579 0.00000 0.00000 -0.00000 0.00000 2.04579 R27 2.64246 -0.00000 0.00000 -0.00000 0.00000 2.64246 R28 2.62420 -0.00000 -0.00000 -0.00000 -0.00000 2.62420 R29 2.05904 -0.00000 0.00000 -0.00000 -0.00000 2.05904 R30 2.59130 -0.00000 -0.00000 -0.00000 -0.00000 2.59130 R31 2.61180 0.00000 0.00000 0.00000 0.00000 2.61180 R32 2.04862 0.00000 -0.00000 0.00000 0.00000 2.04862 R33 2.66260 -0.00000 0.00000 -0.00000 -0.00000 2.66260 R34 2.04247 0.00000 0.00000 -0.00000 0.00000 2.04247 R35 2.78839 0.00000 0.00000 0.00000 0.00000 2.78839 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 1.90966 -0.00000 -0.00000 -0.00000 -0.00000 1.90966 A3 1.78924 -0.00000 0.00000 -0.00000 -0.00000 1.78924 A4 1.78549 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 2.11333 A7 2.25802 0.00000 -0.00000 0.00000 -0.00000 2.25802 A8 1.96367 0.00000 0.00000 -0.00000 0.00000 1.96367 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 2.12174 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 -0.00000 -0.00000 2.14130 A15 1.96608 0.00000 0.00000 0.00000 0.00000 1.96608 A16 1.87672 -0.00000 0.00000 0.00000 0.00000 1.87672 A17 1.90431 -0.00000 -0.00000 0.00000 -0.00000 1.90431 A18 1.91815 -0.00000 0.00000 0.00000 0.00000 1.91815 A19 1.88414 -0.00000 -0.00000 -0.00000 -0.00000 1.88414 A20 1.91424 0.00000 0.00000 -0.00000 -0.00000 1.91424 A21 1.83067 -0.00000 -0.00000 -0.00000 -0.00000 1.83067 A22 1.95405 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.05837 D59 -3.14069 0.00000 -0.00000 -0.00000 -0.00000 -3.14069 D60 -0.04556 -0.00000 -0.00000 -0.00000 -0.00000 -0.04556 D61 0.05053 0.00000 -0.00000 -0.00000 -0.00000 0.05053 D62 -3.13752 -0.00000 -0.00000 -0.00000 -0.00000 -3.13752 D63 -3.11542 -0.00000 -0.00000 0.00000 0.00000 -3.11542 D64 0.07331 0.00000 0.00000 0.00000 0.00000 0.07331 D65 0.07329 0.00000 0.00000 0.00000 0.00000 0.07329 D66 -3.02116 0.00000 0.00000 0.00000 0.00000 -3.02116 D67 -0.03429 -0.00000 0.00000 -0.00000 -0.00000 -0.03429 D68 3.05789 -0.00000 -0.00000 -0.00000 -0.00000 3.05789 D69 3.07057 -0.00000 -0.00000 -0.00000 -0.00000 3.07057 D70 -0.03123 0.00000 -0.00000 0.00000 -0.00000 -0.03123 D71 0.06481 -0.00000 0.00000 0.00000 0.00000 0.06481 D72 -3.12964 0.00000 0.00000 0.00000 0.00000 -3.12964 D73 -3.07518 -0.00000 0.00000 0.00000 0.00000 -3.07518 D74 0.01356 -0.00000 0.00000 0.00000 0.00000 0.01356 D75 0.00378 0.00000 -0.00000 -0.00000 -0.00000 0.00378 D76 3.13672 -0.00000 -0.00000 -0.00000 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0.00000 -0.00337 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 3.13938 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 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.515171D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176691 5.334114 7.729665 2 9 0 -0.350238 7.448850 1.367154 3 9 0 2.902101 10.173459 4.808731 4 8 0 2.670614 5.922652 5.014237 5 1 0 1.722396 5.726680 4.969564 6 7 0 5.256575 6.050111 1.667680 7 7 0 4.960324 8.130416 2.528371 8 7 0 4.756778 7.180518 3.485722 9 7 0 1.853440 7.720870 8.754257 10 7 0 -0.050922 9.151662 15.999477 11 6 0 5.256021 7.399779 1.464391 12 6 0 4.935177 5.952675 2.948986 13 6 0 4.376921 7.547802 4.835839 14 6 0 2.858118 7.325573 5.114051 15 6 0 1.977219 8.111076 4.077690 16 6 0 1.169405 7.414361 3.168653 17 6 0 0.428548 8.136950 2.240716 18 6 0 0.421766 9.535105 2.219571 19 6 0 1.247673 10.223560 3.098380 20 6 0 2.010418 9.506298 3.983879 21 6 0 2.502280 7.840482 6.461920 22 6 0 2.169714 7.117856 7.592156 23 6 0 1.760463 5.492727 9.363432 24 6 0 1.630343 6.842887 9.744712 25 6 0 1.271650 7.317442 11.095043 26 6 0 1.089214 6.424427 12.164653 27 6 0 0.749193 6.891365 13.427713 28 6 0 0.586034 8.270403 13.641431 29 6 0 0.767976 9.172694 12.578730 30 6 0 1.107481 8.695578 11.320536 31 6 0 0.234676 8.756463 14.942664 32 1 0 5.485479 7.855349 0.510738 33 1 0 4.821720 5.044084 3.521136 34 1 0 1.137523 6.332842 3.132672 35 1 0 -0.267748 10.037164 1.541534 36 1 0 2.501598 8.917422 6.586177 37 1 0 1.622193 4.614117 9.977533 38 1 0 1.214217 5.357040 12.023984 39 1 0 0.610960 6.195768 14.247452 40 1 0 0.642411 10.236707 12.744391 41 1 0 1.248219 9.386067 10.497892 42 1 0 4.628704 8.596354 4.973004 43 1 0 4.941676 6.938252 5.544477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165126 0.000000 3 F 5.698888 5.463118 0.000000 4 O 2.822036 4.975544 4.262062 0.000000 5 H 2.824651 4.498781 4.603413 0.969288 0.000000 6 N 6.837105 5.786462 5.693131 4.231180 4.847419 7 N 6.528505 5.478597 3.689221 4.036895 4.713974 8 N 5.298783 5.535517 3.761366 2.875876 3.677350 9 N 2.617419 7.713590 4.762568 4.229552 4.279938 10 N 9.376871 14.734111 11.618830 11.768975 11.684783 11 C 7.280310 5.607317 4.941544 4.633318 5.250905 12 C 5.553986 5.716322 5.040542 3.065030 3.802074 13 C 4.256249 5.864094 3.011628 2.363138 3.221936 14 C 3.357334 4.934367 2.864543 1.418911 1.966520 15 C 4.592192 3.633538 2.375553 2.479337 2.558460 16 C 5.113207 2.357096 3.647563 2.808025 2.529297 17 C 6.406283 1.357608 4.106158 4.197904 3.863943 18 C 7.147673 2.382240 3.641883 5.090903 4.874239 19 C 6.798423 3.639983 2.380114 4.918645 4.893732 20 C 5.609428 4.080813 1.385851 3.786821 3.916637 21 C 2.827554 5.852083 2.887156 2.408774 2.702500 22 C 1.789048 6.723865 4.197684 2.885321 3.002241 23 C 1.693398 8.498349 6.630074 4.464158 4.400257 24 C 2.575909 8.629795 6.088841 4.930151 4.904736 25 C 4.009795 9.863043 7.094570 6.393649 6.344698 26 C 4.694732 10.941090 8.452892 7.340372 7.256520 27 C 6.077049 12.123392 9.470692 8.684287 8.593248 28 C 6.789768 12.337319 9.327506 9.180735 9.108410 29 C 6.342917 11.398310 8.119662 8.450110 8.407457 30 C 5.033587 10.136522 6.914361 7.064128 7.037565 31 C 8.216523 13.650877 10.574480 10.608390 10.528800 32 H 8.331724 5.912215 5.524512 5.651574 6.210729 33 H 4.979158 6.096859 5.626129 2.761972 3.488509 34 H 4.817642 2.564364 4.546784 2.461485 2.020811 35 H 8.147817 2.595493 4.554239 6.133746 5.855966 36 H 3.775344 6.126000 2.212995 3.386474 3.660796 37 H 2.424619 9.277113 7.698114 5.238870 5.131042 38 H 4.400916 10.972293 8.837800 7.181752 7.082353 39 H 6.758365 12.976756 10.495751 9.464091 9.355990 40 H 7.178921 11.755808 8.251356 9.081847 9.052880 41 H 4.994343 9.469860 5.976777 6.639949 6.646681 42 H 4.924810 6.253702 2.344228 3.314286 4.084319 43 H 3.872137 6.761294 3.894580 2.543683 3.487434 6 7 8 9 10 6 N 0.000000 7 N 2.270731 0.000000 8 N 2.198384 1.363913 0.000000 9 N 8.036936 6.970087 6.039769 0.000000 10 N 15.594536 14.409242 13.549666 7.626728 0.000000 11 C 1.364892 1.324130 2.093586 8.051261 15.572459 12 C 1.324589 2.218130 1.351854 6.806231 14.332132 13 C 3.613046 2.450348 1.449829 4.663894 12.116311 14 C 4.388265 3.428233 2.505475 3.796938 11.414448 15 C 4.561787 3.361500 2.990370 4.694450 12.137759 16 C 4.562790 3.910724 3.608941 5.635674 13.005286 17 C 5.290852 4.540901 4.604170 6.680543 13.804457 18 C 5.985411 4.760990 5.093089 6.931325 13.793342 19 C 5.961197 4.299993 4.660896 6.214447 13.010520 20 C 5.277077 3.565600 3.633167 5.095969 12.196290 21 C 5.811739 4.647457 3.791578 2.385395 9.960072 22 C 6.765221 5.869813 4.853826 1.346898 8.930321 23 C 8.471014 7.994659 6.809846 2.311787 7.791407 24 C 8.889123 8.051217 7.004537 1.342247 6.875986 25 C 10.313144 9.362432 8.370581 2.445509 5.400651 26 C 11.300153 10.523965 9.452330 3.727681 4.841859 27 C 12.622305 11.750087 10.723224 4.873257 3.516119 28 C 13.042790 11.943790 11.032741 5.078659 2.596673 29 C 12.204469 10.939463 10.127295 4.232330 3.517463 30 C 10.834718 9.615923 8.774798 2.844697 4.841735 31 C 14.448841 13.298059 12.417509 6.479910 1.163874 32 H 2.156338 2.102925 3.136389 9.009184 16.499492 33 H 2.153251 3.245033 2.137714 6.584939 14.011561 34 H 4.380951 4.267348 3.733926 5.834498 13.225461 35 H 6.814004 5.651750 6.098045 7.866894 14.486658 36 H 6.324791 4.809419 4.208978 2.559768 9.756046 37 H 9.182836 8.888054 7.652166 3.346908 7.723499 38 H 11.138853 10.577883 9.422140 4.085023 5.639528 39 H 13.410951 12.648980 11.574643 5.834799 3.499284 40 H 12.708722 11.289282 10.582591 4.870030 3.500518 41 H 10.255153 8.880859 8.145241 2.485847 5.657751 42 H 4.219330 2.510638 2.057426 4.771418 11.991262 43 H 3.989676 3.243224 2.081190 4.522431 11.795433 11 12 13 14 15 11 C 0.000000 12 C 2.097873 0.000000 13 C 3.487318 2.533040 0.000000 14 C 4.367547 3.299474 1.559984 0.000000 15 C 4.252743 3.831733 2.578884 1.570682 0.000000 16 C 4.427771 4.045468 3.617385 2.577636 1.401543 17 C 4.944755 5.057905 4.761451 3.849311 2.402816 18 C 5.338534 5.808333 5.141740 4.381308 2.810676 19 C 5.168221 5.644506 4.468852 3.880050 2.440056 20 C 4.617270 4.717356 3.187771 2.598354 1.398767 21 C 5.722990 4.671564 2.498816 1.486104 2.456312 22 C 6.866897 5.528513 3.557233 2.580320 3.657186 23 C 8.845938 7.171853 5.618566 4.756197 5.902694 24 C 9.056456 7.608962 5.669007 4.814919 5.817540 25 C 10.422642 9.035611 6.990953 6.187829 7.097248 26 C 11.524288 9.997125 8.110642 7.324758 8.308569 27 C 12.794181 11.322868 9.349419 8.587962 9.508874 28 C 13.070848 11.773499 9.614127 8.875319 9.665709 29 C 12.116696 10.975703 8.695811 7.968814 8.651993 30 C 10.771865 9.605083 7.352410 6.592580 7.318259 31 C 14.447088 13.183484 10.989403 10.272855 11.022733 32 H 1.081503 3.141346 4.475487 5.326742 5.009635 33 H 3.157232 1.079707 2.862672 3.405629 4.219879 34 H 4.569851 3.821052 3.856242 2.805677 2.181802 35 H 6.121583 6.762721 6.214686 5.466867 3.896380 36 H 6.010223 5.285943 2.907986 2.197327 2.686574 37 H 9.666345 7.884674 6.529323 5.703768 6.867526 38 H 11.489734 9.826287 8.153010 7.370530 8.444553 39 H 13.654043 12.100135 10.226872 9.473394 10.438349 40 H 12.512871 11.520882 9.149971 8.462041 9.022844 41 H 10.080276 9.075672 6.725091 5.985245 6.586049 42 H 3.759746 3.343592 1.087046 2.183976 2.840327 43 H 4.118121 2.776325 1.092093 2.162522 3.509272 16 17 18 19 20 16 C 0.000000 17 C 1.389990 0.000000 18 C 2.440754 1.398331 0.000000 19 C 2.811167 2.400102 1.388668 0.000000 20 C 2.397519 2.723241 2.374327 1.371259 0.000000 21 C 3.578232 4.712412 5.019743 4.308887 3.026147 22 C 4.544878 5.719101 6.145168 5.539818 4.330092 23 C 6.512857 7.713559 8.316711 7.867313 6.716459 24 C 6.616918 7.709012 8.083097 7.466533 6.358099 25 C 7.927642 8.932050 9.187728 8.508391 7.477000 26 C 9.050659 10.092261 10.441574 9.831370 8.790428 27 C 10.280974 11.260693 11.520375 10.864950 9.880009 28 C 10.523888 11.402584 11.492839 10.742836 9.839951 29 C 9.581359 10.395312 10.371277 9.550470 8.690594 30 C 8.252185 9.122288 9.165292 8.364104 7.436337 31 C 11.887064 12.718525 12.748270 11.977713 11.127016 32 H 5.087974 5.352073 5.602043 5.501210 5.183087 33 H 4.368279 5.523157 6.420510 6.307100 5.294233 34 H 1.082586 2.133785 3.405958 3.892427 3.399606 35 H 3.404706 2.141144 1.089599 2.180599 3.381850 36 H 3.964014 4.877469 4.875909 3.929765 2.712930 37 H 7.376126 8.584491 9.265157 8.884192 7.746486 38 H 9.091285 10.200858 10.686942 10.166147 9.082597 39 H 11.159598 12.164011 12.484266 11.871408 10.874697 40 H 9.996905 10.713631 10.550486 9.664990 8.896713 41 H 7.590230 8.391252 8.320808 7.446756 6.559556 42 H 4.076707 5.031676 5.114781 4.194447 2.943092 43 H 4.483442 5.720144 6.182899 5.515641 4.197929 21 22 23 24 25 21 C 0.000000 22 C 1.382107 0.000000 23 C 3.805393 2.438432 0.000000 24 C 3.540084 2.236074 1.408985 0.000000 25 C 4.822225 3.621681 2.562617 1.475553 0.000000 26 C 6.043437 4.749321 3.027455 2.514765 1.405285 27 C 7.245441 6.010234 4.415568 3.787251 2.428138 28 C 7.443266 6.358470 5.234123 4.279346 2.803978 29 C 6.495996 5.572535 4.986515 3.768731 2.428368 30 C 5.126675 4.185494 3.809842 2.487784 1.406078 31 C 8.826328 7.775563 6.641373 5.712124 4.236777 32 H 6.657047 7.853960 9.890800 10.057507 11.404965 33 H 4.674169 5.282696 6.610975 7.221737 8.668058 34 H 3.901209 4.644207 6.317928 6.649969 8.024137 35 H 6.058768 7.146580 9.270795 9.005459 10.051675 36 H 1.084085 2.088200 4.471125 3.878031 4.939897 37 H 4.852166 3.501216 1.080831 2.240912 2.946129 38 H 6.226005 4.863594 2.719437 2.752450 2.170117 39 H 8.179039 6.897313 5.066486 4.661820 3.410622 40 H 6.976420 6.213325 5.931802 4.635957 3.411509 41 H 4.500063 3.799636 4.087480 2.679751 2.153218 42 H 2.703681 3.884912 6.093862 5.902034 7.098224 43 H 2.757966 3.450945 5.176299 5.349392 6.664958 26 27 28 29 30 26 C 0.000000 27 C 1.388872 0.000000 28 C 2.416959 1.405006 0.000000 29 C 2.797789 2.434253 1.405903 0.000000 30 C 2.423013 2.797097 2.416451 1.387788 0.000000 31 C 3.726389 2.457315 1.432799 2.458829 3.726300 32 H 12.537481 13.791662 14.021125 13.024081 11.692929 33 H 9.515637 10.869140 11.435495 10.747943 9.378679 34 H 9.032574 10.317491 10.700107 9.870630 8.522003 35 H 11.302384 12.337402 12.257973 11.119340 9.965941 36 H 6.271303 7.347275 7.339252 6.243501 4.940337 37 H 2.888734 4.225131 5.278845 5.317568 4.327460 38 H 1.083849 2.130928 3.390934 3.881506 3.413512 39 H 2.149200 1.083944 2.161480 3.416339 3.881033 40 H 3.881908 3.416087 2.161993 1.084129 2.149123 41 H 3.402159 3.880260 3.400740 2.146171 1.083202 42 H 8.304521 9.457256 9.570321 8.548945 7.259478 43 H 7.676732 8.928859 9.290151 8.478987 7.152070 31 32 33 34 35 31 C 0.000000 32 H 15.383870 0.000000 33 H 12.855895 4.172084 0.000000 34 H 12.089871 5.300688 3.922386 0.000000 35 H 13.471560 6.238789 7.399484 4.269486 0.000000 36 H 8.660007 6.851461 5.457123 4.524096 5.862723 37 H 6.613377 10.726173 7.218512 7.073970 10.205263 38 H 4.586313 12.531563 9.241778 8.945027 11.575040 39 H 2.679938 14.670122 11.580619 11.128090 13.302962 40 H 2.681377 13.371179 11.379736 10.386069 11.241539 41 H 4.602138 10.956310 8.960907 7.973763 9.107054 42 H 10.896203 4.603800 3.842369 4.549577 6.150298 43 H 10.667130 5.145418 2.774197 4.544767 7.263946 36 37 38 39 40 36 H 0.000000 37 H 5.549151 0.000000 38 H 6.625965 2.215026 0.000000 39 H 8.347277 4.664377 2.451773 0.000000 40 H 6.566634 6.342633 4.965592 4.311540 0.000000 41 H 4.134259 4.814783 4.308500 4.964203 2.477367 42 H 2.688864 7.067010 8.477511 10.388477 8.886829 43 H 3.310021 6.006044 7.640563 9.749264 9.011229 41 42 43 41 H 0.000000 42 H 6.525006 0.000000 43 H 6.646032 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): 0.3099656 0.0578090 0.0546211 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 2787.7255229750 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-59935.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 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3365 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 5. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3020 857. Error on total polarization charges = 0.01041 SCF Done: E(RB3LYP) = -1754.75209946 A.U. after 4 cycles NFock= 4 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 -0.000001068 -0.000000149 -0.000000432 2 9 -0.000000611 0.000002336 0.000000215 3 9 0.000001122 0.000000027 0.000000428 4 8 -0.000001043 0.000000105 -0.000000354 5 1 -0.000001136 0.000000594 -0.000000316 6 7 -0.000001285 -0.000000577 -0.000000576 7 7 -0.000000157 -0.000000573 -0.000000184 8 7 -0.000000527 -0.000000677 -0.000000338 9 7 0.000000253 -0.000000201 0.000000040 10 7 0.000001679 -0.000000595 0.000000525 11 6 -0.000000629 -0.000000540 -0.000000328 12 6 -0.000001242 -0.000000687 -0.000000593 13 6 -0.000000235 -0.000000730 -0.000000210 14 6 -0.000000301 -0.000000019 -0.000000100 15 6 -0.000000001 0.000000634 0.000000136 16 6 -0.000000449 0.000001220 0.000000069 17 6 -0.000000186 0.000001754 0.000000264 18 6 0.000000532 0.000001764 0.000000527 19 6 0.000000986 0.000001257 0.000000602 20 6 0.000000688 0.000000603 0.000000374 21 6 0.000000078 -0.000000090 0.000000020 22 6 -0.000000177 -0.000000129 -0.000000103 23 6 -0.000000831 -0.000000264 -0.000000371 24 6 -0.000000101 -0.000000253 -0.000000091 25 6 0.000000267 -0.000000339 0.000000039 26 6 -0.000000083 -0.000000450 -0.000000113 27 6 0.000000275 -0.000000484 0.000000015 28 6 0.000001002 -0.000000473 0.000000290 29 6 0.000001356 -0.000000385 0.000000461 30 6 0.000000990 -0.000000297 0.000000323 31 6 0.000001394 -0.000000566 0.000000354 32 1 -0.000000486 -0.000000476 -0.000000272 33 1 -0.000001631 -0.000000705 -0.000000746 34 1 -0.000001012 0.000001241 -0.000000142 35 1 0.000000719 0.000002265 0.000000697 36 1 0.000000653 -0.000000124 0.000000220 37 1 -0.000001221 -0.000000313 -0.000000511 38 1 -0.000000635 -0.000000493 -0.000000333 39 1 0.000000010 -0.000000603 -0.000000117 40 1 0.000001915 -0.000000340 0.000000648 41 1 0.000001262 -0.000000216 0.000000428 42 1 0.000000324 -0.000000893 -0.000000052 43 1 -0.000000457 -0.000001158 -0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002336 RMS 0.000000734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000049 RMS 0.000000010 Search for a local minimum. Step number 33 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 33 DE= 9.09D-12 DEPred=-1.52D-12 R=-6.00D+00 Trust test=-6.00D+00 RLast= 1.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00038 0.00289 0.00310 0.00667 0.00917 Eigenvalues --- 0.01193 0.01470 0.01505 0.01601 0.01733 Eigenvalues --- 0.01757 0.01788 0.01955 0.01994 0.02016 Eigenvalues --- 0.02019 0.02083 0.02088 0.02089 0.02128 Eigenvalues --- 0.02131 0.02151 0.02159 0.02166 0.02243 Eigenvalues --- 0.02302 0.02322 0.02409 0.02423 0.02431 Eigenvalues --- 0.02524 0.03753 0.04176 0.04748 0.05096 Eigenvalues --- 0.05469 0.06470 0.06673 0.07101 0.07479 Eigenvalues --- 0.07807 0.08263 0.09403 0.11674 0.12888 Eigenvalues --- 0.14575 0.15254 0.15807 0.15966 0.15985 Eigenvalues --- 0.16001 0.16004 0.16008 0.16064 0.16137 Eigenvalues --- 0.16232 0.17545 0.18863 0.19625 0.22041 Eigenvalues --- 0.22438 0.22906 0.23075 0.23366 0.23781 Eigenvalues --- 0.23954 0.24148 0.24224 0.24672 0.24988 Eigenvalues --- 0.25006 0.25104 0.25269 0.25697 0.25811 Eigenvalues --- 0.26605 0.28343 0.31172 0.33238 0.33817 Eigenvalues --- 0.34406 0.34638 0.34937 0.35039 0.35287 Eigenvalues --- 0.35385 0.35405 0.35483 0.35574 0.35695 Eigenvalues --- 0.35947 0.36008 0.36305 0.36561 0.38328 Eigenvalues --- 0.39301 0.39658 0.40413 0.41429 0.41910 Eigenvalues --- 0.42335 0.42505 0.44164 0.44793 0.44957 Eigenvalues --- 0.45592 0.45949 0.46124 0.46236 0.47728 Eigenvalues --- 0.48329 0.49328 0.50547 0.50608 0.51146 Eigenvalues --- 0.52122 0.52982 0.53455 0.54295 0.55520 Eigenvalues --- 0.58834 0.65187 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.27101738D-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: 0.63728 0.36272 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000170 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 3.38081 -0.00000 0.00000 -0.00000 -0.00000 3.38081 R2 3.20006 -0.00000 -0.00000 0.00000 0.00000 3.20006 R3 2.56551 0.00000 0.00000 -0.00000 -0.00000 2.56551 R4 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R5 1.83169 -0.00000 -0.00000 0.00000 -0.00000 1.83169 R6 2.68135 -0.00000 -0.00000 -0.00000 -0.00000 2.68135 R7 2.57927 0.00000 0.00000 -0.00000 -0.00000 2.57927 R8 2.50311 -0.00000 -0.00000 0.00000 0.00000 2.50311 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 2.55463 0.00000 0.00000 0.00000 0.00000 2.55463 R12 2.73978 0.00000 0.00000 -0.00000 -0.00000 2.73978 R13 2.54527 -0.00000 0.00000 0.00000 0.00000 2.54527 R14 2.53648 -0.00000 -0.00000 0.00000 0.00000 2.53648 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 -0.00000 -0.00000 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 2.96816 -0.00000 -0.00000 0.00000 0.00000 2.96816 R22 2.80833 -0.00000 -0.00000 -0.00000 -0.00000 2.80833 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 2.62670 R26 2.04579 0.00000 -0.00000 0.00000 0.00000 2.04579 R27 2.64246 0.00000 -0.00000 0.00000 0.00000 2.64246 R28 2.62420 0.00000 0.00000 -0.00000 -0.00000 2.62420 R29 2.05904 0.00000 0.00000 -0.00000 0.00000 2.05904 R30 2.59130 0.00000 0.00000 -0.00000 -0.00000 2.59130 R31 2.61180 -0.00000 -0.00000 0.00000 0.00000 2.61180 R32 2.04862 -0.00000 -0.00000 0.00000 0.00000 2.04862 R33 2.66260 0.00000 0.00000 -0.00000 -0.00000 2.66260 R34 2.04247 0.00000 -0.00000 0.00000 0.00000 2.04247 R35 2.78839 0.00000 -0.00000 0.00000 0.00000 2.78839 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 1.90966 0.00000 0.00000 0.00000 0.00000 1.90966 A3 1.78924 0.00000 0.00000 0.00000 0.00000 1.78924 A4 1.78549 -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 2.11333 A7 2.25802 -0.00000 0.00000 0.00000 0.00000 2.25802 A8 1.96367 -0.00000 -0.00000 -0.00000 -0.00000 1.96367 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 2.12174 -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 0.00000 0.00000 2.14130 A15 1.96608 -0.00000 -0.00000 0.00000 0.00000 1.96608 A16 1.87672 -0.00000 -0.00000 0.00000 -0.00000 1.87672 A17 1.90431 0.00000 0.00000 0.00000 0.00000 1.90431 A18 1.91815 0.00000 -0.00000 0.00000 -0.00000 1.91815 A19 1.88414 0.00000 0.00000 -0.00000 -0.00000 1.88414 A20 1.91424 -0.00000 0.00000 -0.00000 -0.00000 1.91424 A21 1.83067 0.00000 0.00000 0.00000 0.00000 1.83067 A22 1.95405 0.00000 0.00000 -0.00000 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0.05837 D59 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D60 -0.04556 -0.00000 0.00000 -0.00000 -0.00000 -0.04556 D61 0.05053 -0.00000 0.00000 0.00000 0.00000 0.05053 D62 -3.13752 0.00000 0.00000 -0.00000 0.00000 -3.13752 D63 -3.11542 0.00000 -0.00000 0.00000 -0.00000 -3.11542 D64 0.07331 0.00000 -0.00000 0.00000 0.00000 0.07331 D65 0.07329 -0.00000 -0.00000 0.00000 0.00000 0.07329 D66 -3.02116 0.00000 -0.00000 0.00000 0.00000 -3.02116 D67 -0.03429 0.00000 0.00000 -0.00000 0.00000 -0.03429 D68 3.05789 -0.00000 0.00000 -0.00000 -0.00000 3.05789 D69 3.07057 -0.00000 0.00000 -0.00000 -0.00000 3.07057 D70 -0.03123 -0.00000 0.00000 -0.00000 0.00000 -0.03123 D71 0.06481 0.00000 -0.00000 0.00000 -0.00000 0.06481 D72 -3.12964 0.00000 -0.00000 0.00000 -0.00000 -3.12964 D73 -3.07518 0.00000 -0.00000 0.00000 0.00000 -3.07518 D74 0.01356 0.00000 -0.00000 0.00000 -0.00000 0.01356 D75 0.00378 -0.00000 0.00000 -0.00000 0.00000 0.00378 D76 3.13672 -0.00000 0.00000 -0.00000 -0.00000 3.13672 D77 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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 3.13938 -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 -0.00029 -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 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.477316D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176690 5.334114 7.729665 2 9 0 -0.350238 7.448851 1.367154 3 9 0 2.902102 10.173459 4.808731 4 8 0 2.670613 5.922652 5.014237 5 1 0 1.722395 5.726680 4.969564 6 7 0 5.256575 6.050111 1.667680 7 7 0 4.960325 8.130415 2.528371 8 7 0 4.756778 7.180517 3.485723 9 7 0 1.853440 7.720870 8.754257 10 7 0 -0.050922 9.151662 15.999477 11 6 0 5.256022 7.399779 1.464391 12 6 0 4.935176 5.952675 2.948986 13 6 0 4.376921 7.547801 4.835839 14 6 0 2.858118 7.325573 5.114051 15 6 0 1.977219 8.111076 4.077690 16 6 0 1.169405 7.414361 3.168653 17 6 0 0.428548 8.136951 2.240716 18 6 0 0.421767 9.535106 2.219570 19 6 0 1.247674 10.223560 3.098380 20 6 0 2.010419 9.506298 3.983879 21 6 0 2.502280 7.840482 6.461920 22 6 0 2.169713 7.117856 7.592156 23 6 0 1.760462 5.492727 9.363432 24 6 0 1.630342 6.842887 9.744712 25 6 0 1.271650 7.317442 11.095043 26 6 0 1.089217 6.424427 12.164654 27 6 0 0.749196 6.891365 13.427714 28 6 0 0.586035 8.270403 13.641431 29 6 0 0.767973 9.172693 12.578730 30 6 0 1.107478 8.695578 11.320535 31 6 0 0.234676 8.756463 14.942664 32 1 0 5.485480 7.855348 0.510738 33 1 0 4.821719 5.044083 3.521136 34 1 0 1.137523 6.332843 3.132672 35 1 0 -0.267747 10.037165 1.541534 36 1 0 2.501598 8.917422 6.586177 37 1 0 1.622191 4.614117 9.977533 38 1 0 1.214222 5.357040 12.023986 39 1 0 0.610966 6.195768 14.247453 40 1 0 0.642406 10.236707 12.744390 41 1 0 1.248214 9.386067 10.497891 42 1 0 4.628704 8.596353 4.973005 43 1 0 4.941676 6.938251 5.544477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165126 0.000000 3 F 5.698888 5.463118 0.000000 4 O 2.822036 4.975544 4.262062 0.000000 5 H 2.824651 4.498781 4.603413 0.969288 0.000000 6 N 6.837105 5.786461 5.693131 4.231180 4.847419 7 N 6.528505 5.478597 3.689221 4.036895 4.713974 8 N 5.298783 5.535516 3.761366 2.875876 3.677350 9 N 2.617419 7.713591 4.762568 4.229552 4.279938 10 N 9.376871 14.734112 11.618830 11.768975 11.684783 11 C 7.280310 5.607317 4.941543 4.633319 5.250905 12 C 5.553986 5.716321 5.040541 3.065030 3.802074 13 C 4.256249 5.864094 3.011628 2.363138 3.221936 14 C 3.357334 4.934367 2.864543 1.418911 1.966520 15 C 4.592192 3.633538 2.375553 2.479337 2.558460 16 C 5.113207 2.357096 3.647563 2.808025 2.529297 17 C 6.406283 1.357608 4.106158 4.197904 3.863943 18 C 7.147673 2.382240 3.641883 5.090903 4.874239 19 C 6.798423 3.639983 2.380114 4.918645 4.893732 20 C 5.609428 4.080813 1.385851 3.786821 3.916637 21 C 2.827554 5.852083 2.887156 2.408774 2.702500 22 C 1.789048 6.723865 4.197684 2.885321 3.002242 23 C 1.693398 8.498349 6.630074 4.464158 4.400257 24 C 2.575909 8.629796 6.088841 4.930151 4.904736 25 C 4.009795 9.863043 7.094570 6.393649 6.344699 26 C 4.694732 10.941091 8.452892 7.340372 7.256521 27 C 6.077049 12.123393 9.470692 8.684287 8.593248 28 C 6.789768 12.337319 9.327506 9.180735 9.108410 29 C 6.342917 11.398310 8.119662 8.450110 8.407457 30 C 5.033587 10.136521 6.914362 7.064128 7.037565 31 C 8.216523 13.650878 10.574480 10.608390 10.528800 32 H 8.331724 5.912215 5.524511 5.651574 6.210729 33 H 4.979158 6.096858 5.626129 2.761972 3.488508 34 H 4.817642 2.564364 4.546784 2.461485 2.020811 35 H 8.147817 2.595493 4.554239 6.133746 5.855966 36 H 3.775344 6.126000 2.212995 3.386474 3.660796 37 H 2.424619 9.277113 7.698114 5.238870 5.131043 38 H 4.400915 10.972295 8.837800 7.181752 7.082354 39 H 6.758365 12.976758 10.495751 9.464091 9.355990 40 H 7.178921 11.755806 8.251357 9.081847 9.052880 41 H 4.994343 9.469858 5.976777 6.639949 6.646680 42 H 4.924809 6.253702 2.344228 3.314286 4.084319 43 H 3.872137 6.761294 3.894580 2.543683 3.487434 6 7 8 9 10 6 N 0.000000 7 N 2.270731 0.000000 8 N 2.198384 1.363913 0.000000 9 N 8.036936 6.970087 6.039769 0.000000 10 N 15.594536 14.409242 13.549666 7.626728 0.000000 11 C 1.364892 1.324130 2.093586 8.051261 15.572459 12 C 1.324589 2.218130 1.351854 6.806231 14.332132 13 C 3.613046 2.450348 1.449829 4.663894 12.116311 14 C 4.388265 3.428233 2.505475 3.796938 11.414448 15 C 4.561787 3.361500 2.990370 4.694450 12.137759 16 C 4.562790 3.910724 3.608941 5.635674 13.005286 17 C 5.290852 4.540902 4.604170 6.680543 13.804457 18 C 5.985411 4.760990 5.093089 6.931325 13.793343 19 C 5.961196 4.299993 4.660896 6.214447 13.010520 20 C 5.277076 3.565600 3.633167 5.095969 12.196291 21 C 5.811739 4.647457 3.791578 2.385395 9.960072 22 C 6.765221 5.869813 4.853826 1.346898 8.930321 23 C 8.471014 7.994659 6.809846 2.311787 7.791407 24 C 8.889123 8.051217 7.004537 1.342247 6.875986 25 C 10.313144 9.362432 8.370581 2.445509 5.400651 26 C 11.300153 10.523964 9.452329 3.727681 4.841859 27 C 12.622305 11.750087 10.723223 4.873257 3.516119 28 C 13.042790 11.943790 11.032741 5.078659 2.596673 29 C 12.204469 10.939464 10.127295 4.232331 3.517463 30 C 10.834718 9.615924 8.774799 2.844697 4.841735 31 C 14.448841 13.298059 12.417509 6.479910 1.163874 32 H 2.156338 2.102925 3.136389 9.009184 16.499491 33 H 2.153251 3.245033 2.137714 6.584939 14.011561 34 H 4.380950 4.267348 3.733926 5.834498 13.225461 35 H 6.814003 5.651750 6.098045 7.866894 14.486658 36 H 6.324791 4.809419 4.208978 2.559768 9.756046 37 H 9.182836 8.888054 7.652166 3.346908 7.723499 38 H 11.138852 10.577882 9.422139 4.085023 5.639528 39 H 13.410951 12.648979 11.574642 5.834799 3.499284 40 H 12.708723 11.289283 10.582592 4.870030 3.500518 41 H 10.255154 8.880860 8.145242 2.485848 5.657751 42 H 4.219329 2.510638 2.057426 4.771418 11.991262 43 H 3.989676 3.243224 2.081190 4.522431 11.795433 11 12 13 14 15 11 C 0.000000 12 C 2.097873 0.000000 13 C 3.487318 2.533040 0.000000 14 C 4.367547 3.299474 1.559984 0.000000 15 C 4.252743 3.831733 2.578884 1.570682 0.000000 16 C 4.427771 4.045468 3.617385 2.577636 1.401543 17 C 4.944755 5.057905 4.761451 3.849311 2.402816 18 C 5.338534 5.808332 5.141740 4.381308 2.810676 19 C 5.168221 5.644506 4.468852 3.880050 2.440056 20 C 4.617270 4.717356 3.187771 2.598354 1.398767 21 C 5.722990 4.671563 2.498816 1.486104 2.456312 22 C 6.866898 5.528513 3.557233 2.580320 3.657186 23 C 8.845938 7.171853 5.618566 4.756197 5.902694 24 C 9.056456 7.608962 5.669007 4.814919 5.817540 25 C 10.422642 9.035611 6.990953 6.187829 7.097248 26 C 11.524287 9.997124 8.110641 7.324758 8.308569 27 C 12.794181 11.322867 9.349418 8.587962 9.508874 28 C 13.070848 11.773499 9.614127 8.875319 9.665709 29 C 12.116696 10.975704 8.695812 7.968814 8.651993 30 C 10.771866 9.605084 7.352411 6.592580 7.318258 31 C 14.447088 13.183484 10.989403 10.272855 11.022734 32 H 1.081503 3.141346 4.475487 5.326742 5.009635 33 H 3.157232 1.079707 2.862672 3.405628 4.219879 34 H 4.569852 3.821052 3.856242 2.805677 2.181802 35 H 6.121583 6.762720 6.214686 5.466867 3.896380 36 H 6.010223 5.285942 2.907986 2.197327 2.686574 37 H 9.666345 7.884674 6.529323 5.703768 6.867526 38 H 11.489733 9.826286 8.153009 7.370530 8.444554 39 H 13.654042 12.100135 10.226871 9.473394 10.438349 40 H 12.512872 11.520883 9.149972 8.462042 9.022844 41 H 10.080277 9.075673 6.725092 5.985245 6.586048 42 H 3.759746 3.343592 1.087046 2.183976 2.840327 43 H 4.118121 2.776325 1.092093 2.162522 3.509272 16 17 18 19 20 16 C 0.000000 17 C 1.389990 0.000000 18 C 2.440754 1.398331 0.000000 19 C 2.811167 2.400102 1.388668 0.000000 20 C 2.397519 2.723241 2.374327 1.371259 0.000000 21 C 3.578232 4.712412 5.019743 4.308887 3.026147 22 C 4.544878 5.719101 6.145168 5.539818 4.330092 23 C 6.512858 7.713559 8.316712 7.867313 6.716459 24 C 6.616918 7.709012 8.083097 7.466533 6.358099 25 C 7.927643 8.932051 9.187729 8.508391 7.477000 26 C 9.050659 10.092263 10.441576 9.831371 8.790428 27 C 10.280975 11.260694 11.520376 10.864951 9.880010 28 C 10.523888 11.402584 11.492840 10.742836 9.839951 29 C 9.581358 10.395311 10.371277 9.550470 8.690594 30 C 8.252184 9.122288 9.165292 8.364104 7.436337 31 C 11.887065 12.718525 12.748271 11.977714 11.127017 32 H 5.087974 5.352073 5.602043 5.501210 5.183087 33 H 4.368279 5.523156 6.420509 6.307099 5.294233 34 H 1.082586 2.133785 3.405958 3.892427 3.399606 35 H 3.404706 2.141144 1.089599 2.180599 3.381850 36 H 3.964014 4.877469 4.875909 3.929765 2.712930 37 H 7.376126 8.584491 9.265157 8.884192 7.746486 38 H 9.091287 10.200860 10.686944 10.166148 9.082598 39 H 11.159599 12.164013 12.484268 11.871409 10.874697 40 H 9.996904 10.713630 10.550485 9.664990 8.896713 41 H 7.590228 8.391250 8.320806 7.446755 6.559555 42 H 4.076707 5.031676 5.114781 4.194447 2.943092 43 H 4.483442 5.720144 6.182899 5.515641 4.197929 21 22 23 24 25 21 C 0.000000 22 C 1.382107 0.000000 23 C 3.805393 2.438432 0.000000 24 C 3.540084 2.236074 1.408985 0.000000 25 C 4.822225 3.621681 2.562617 1.475553 0.000000 26 C 6.043437 4.749321 3.027455 2.514765 1.405285 27 C 7.245441 6.010233 4.415568 3.787251 2.428138 28 C 7.443266 6.358470 5.234123 4.279346 2.803978 29 C 6.495996 5.572535 4.986515 3.768731 2.428368 30 C 5.126676 4.185494 3.809842 2.487784 1.406078 31 C 8.826328 7.775563 6.641373 5.712124 4.236777 32 H 6.657047 7.853960 9.890800 10.057507 11.404965 33 H 4.674169 5.282696 6.610976 7.221737 8.668058 34 H 3.901209 4.644207 6.317928 6.649969 8.024138 35 H 6.058768 7.146580 9.270795 9.005459 10.051675 36 H 1.084085 2.088200 4.471125 3.878031 4.939897 37 H 4.852166 3.501216 1.080831 2.240912 2.946129 38 H 6.226005 4.863594 2.719437 2.752450 2.170117 39 H 8.179039 6.897313 5.066486 4.661820 3.410622 40 H 6.976421 6.213325 5.931802 4.635957 3.411509 41 H 4.500064 3.799636 4.087480 2.679751 2.153218 42 H 2.703681 3.884912 6.093862 5.902034 7.098224 43 H 2.757966 3.450945 5.176299 5.349392 6.664958 26 27 28 29 30 26 C 0.000000 27 C 1.388872 0.000000 28 C 2.416959 1.405006 0.000000 29 C 2.797789 2.434253 1.405903 0.000000 30 C 2.423013 2.797097 2.416451 1.387788 0.000000 31 C 3.726389 2.457315 1.432799 2.458829 3.726299 32 H 12.537481 13.791661 14.021125 13.024081 11.692930 33 H 9.515636 10.869140 11.435495 10.747943 9.378680 34 H 9.032575 10.317492 10.700108 9.870629 8.522002 35 H 11.302385 12.337403 12.257973 11.119340 9.965941 36 H 6.271303 7.347275 7.339252 6.243501 4.940337 37 H 2.888734 4.225130 5.278844 5.317568 4.327460 38 H 1.083849 2.130928 3.390934 3.881506 3.413512 39 H 2.149200 1.083944 2.161480 3.416339 3.881033 40 H 3.881908 3.416087 2.161993 1.084129 2.149123 41 H 3.402159 3.880260 3.400740 2.146171 1.083202 42 H 8.304520 9.457255 9.570321 8.548945 7.259478 43 H 7.676731 8.928858 9.290151 8.478988 7.152071 31 32 33 34 35 31 C 0.000000 32 H 15.383870 0.000000 33 H 12.855895 4.172084 0.000000 34 H 12.089871 5.300688 3.922385 0.000000 35 H 13.471560 6.238789 7.399483 4.269486 0.000000 36 H 8.660007 6.851461 5.457123 4.524096 5.862723 37 H 6.613377 10.726173 7.218512 7.073970 10.205264 38 H 4.586313 12.531562 9.241776 8.945028 11.575042 39 H 2.679938 14.670121 11.580618 11.128091 13.302964 40 H 2.681376 13.371180 11.379737 10.386068 11.241538 41 H 4.602138 10.956311 8.960908 7.973762 9.107052 42 H 10.896203 4.603800 3.842369 4.549577 6.150298 43 H 10.667130 5.145417 2.774198 4.544767 7.263946 36 37 38 39 40 36 H 0.000000 37 H 5.549151 0.000000 38 H 6.625965 2.215026 0.000000 39 H 8.347277 4.664377 2.451773 0.000000 40 H 6.566634 6.342633 4.965592 4.311540 0.000000 41 H 4.134260 4.814783 4.308500 4.964203 2.477367 42 H 2.688864 7.067010 8.477509 10.388476 8.886830 43 H 3.310021 6.006044 7.640561 9.749263 9.011230 41 42 43 41 H 0.000000 42 H 6.525008 0.000000 43 H 6.646034 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): 0.3099657 0.0578090 0.0546211 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 2787.7255279876 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-59935.chk" B after Tr= -0.000002 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 3.11D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 3431 2717. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1979. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 3346 1787. Error on total polarization charges = 0.01041 SCF Done: E(RB3LYP) = -1754.75209946 A.U. after 1 cycles NFock= 1 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 -0.000001063 -0.000000165 -0.000000411 2 9 -0.000000614 0.000002332 0.000000213 3 9 0.000001103 0.000000018 0.000000412 4 8 -0.000001032 0.000000101 -0.000000356 5 1 -0.000001136 0.000000597 -0.000000312 6 7 -0.000001284 -0.000000637 -0.000000513 7 7 -0.000000179 -0.000000529 -0.000000232 8 7 -0.000000508 -0.000000733 -0.000000370 9 7 0.000000228 -0.000000233 0.000000094 10 7 0.000001685 -0.000000605 0.000000494 11 6 -0.000000647 -0.000000484 -0.000000312 12 6 -0.000001223 -0.000000712 -0.000000602 13 6 -0.000000242 -0.000000720 -0.000000169 14 6 -0.000000318 -0.000000037 -0.000000131 15 6 0.000000009 0.000000640 0.000000139 16 6 -0.000000449 0.000001215 0.000000061 17 6 -0.000000188 0.000001748 0.000000263 18 6 0.000000507 0.000001740 0.000000513 19 6 0.000000991 0.000001308 0.000000615 20 6 0.000000722 0.000000601 0.000000401 21 6 0.000000081 -0.000000086 0.000000022 22 6 -0.000000173 -0.000000131 -0.000000091 23 6 -0.000000828 -0.000000233 -0.000000371 24 6 -0.000000107 -0.000000242 -0.000000102 25 6 0.000000273 -0.000000357 0.000000025 26 6 -0.000000118 -0.000000442 -0.000000178 27 6 0.000000237 -0.000000577 -0.000000021 28 6 0.000001012 -0.000000477 0.000000246 29 6 0.000001416 -0.000000331 0.000000407 30 6 0.000001048 -0.000000330 0.000000317 31 6 0.000001352 -0.000000508 0.000000515 32 1 -0.000000487 -0.000000476 -0.000000284 33 1 -0.000001621 -0.000000678 -0.000000759 34 1 -0.000001010 0.000001240 -0.000000144 35 1 0.000000718 0.000002267 0.000000698 36 1 0.000000648 -0.000000112 0.000000218 37 1 -0.000001213 -0.000000297 -0.000000525 38 1 -0.000000674 -0.000000483 -0.000000332 39 1 -0.000000030 -0.000000611 -0.000000105 40 1 0.000001946 -0.000000327 0.000000667 41 1 0.000001296 -0.000000212 0.000000444 42 1 0.000000324 -0.000000883 -0.000000053 43 1 -0.000000454 -0.000001160 -0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002332 RMS 0.000000736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000050 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 Trust test= 0.00D+00 RLast= 5.79D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00015 0.00301 0.00400 0.00649 0.00918 Eigenvalues --- 0.01202 0.01470 0.01504 0.01603 0.01735 Eigenvalues --- 0.01757 0.01797 0.01959 0.02005 0.02017 Eigenvalues --- 0.02019 0.02083 0.02086 0.02094 0.02128 Eigenvalues --- 0.02134 0.02152 0.02160 0.02170 0.02246 Eigenvalues --- 0.02297 0.02330 0.02410 0.02432 0.02435 Eigenvalues --- 0.02530 0.03756 0.04193 0.04759 0.05108 Eigenvalues --- 0.05475 0.06482 0.06728 0.07123 0.07521 Eigenvalues --- 0.07856 0.08264 0.09417 0.11878 0.12886 Eigenvalues --- 0.14764 0.15393 0.15821 0.15965 0.15986 Eigenvalues --- 0.16001 0.16005 0.16008 0.16072 0.16139 Eigenvalues --- 0.16250 0.17540 0.18963 0.19835 0.22042 Eigenvalues --- 0.22452 0.22919 0.23089 0.23372 0.23783 Eigenvalues --- 0.23959 0.24164 0.24231 0.24695 0.24989 Eigenvalues --- 0.25018 0.25102 0.25302 0.25717 0.25824 Eigenvalues --- 0.26614 0.28378 0.31170 0.33250 0.33805 Eigenvalues --- 0.34417 0.34674 0.35004 0.35039 0.35294 Eigenvalues --- 0.35385 0.35405 0.35494 0.35580 0.35714 Eigenvalues --- 0.35944 0.36018 0.36354 0.36824 0.38327 Eigenvalues --- 0.39335 0.39671 0.40450 0.41463 0.41915 Eigenvalues --- 0.42461 0.42538 0.44252 0.44802 0.44980 Eigenvalues --- 0.45652 0.45992 0.46132 0.46262 0.47741 Eigenvalues --- 0.48344 0.49393 0.50595 0.50638 0.51202 Eigenvalues --- 0.52346 0.52969 0.53464 0.54310 0.55605 Eigenvalues --- 0.58848 0.65179 1.25646 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-8.10072490D-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: 0.09008 0.90992 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000171 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 3.38081 -0.00000 0.00000 -0.00000 -0.00000 3.38081 R2 3.20006 -0.00000 -0.00000 -0.00000 -0.00000 3.20006 R3 2.56551 0.00000 0.00000 0.00000 0.00000 2.56551 R4 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R5 1.83169 -0.00000 0.00000 -0.00000 -0.00000 1.83169 R6 2.68135 -0.00000 0.00000 -0.00000 -0.00000 2.68135 R7 2.57927 0.00000 0.00000 0.00000 0.00000 2.57927 R8 2.50311 -0.00000 -0.00000 -0.00000 -0.00000 2.50311 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 2.55463 -0.00000 -0.00000 0.00000 0.00000 2.55463 R12 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R13 2.54527 -0.00000 -0.00000 0.00000 -0.00000 2.54527 R14 2.53648 -0.00000 -0.00000 -0.00000 -0.00000 2.53648 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 -0.00000 0.00000 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 2.96816 -0.00000 -0.00000 -0.00000 -0.00000 2.96816 R22 2.80833 -0.00000 0.00000 -0.00000 -0.00000 2.80833 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 2.62670 R26 2.04579 0.00000 -0.00000 0.00000 0.00000 2.04579 R27 2.64246 0.00000 -0.00000 0.00000 0.00000 2.64246 R28 2.62420 0.00000 0.00000 0.00000 0.00000 2.62420 R29 2.05904 0.00000 -0.00000 0.00000 0.00000 2.05904 R30 2.59130 0.00000 0.00000 0.00000 0.00000 2.59130 R31 2.61180 -0.00000 -0.00000 -0.00000 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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 2.11333 A7 2.25802 -0.00000 -0.00000 -0.00000 -0.00000 2.25802 A8 1.96367 -0.00000 0.00000 -0.00000 0.00000 1.96367 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 2.12174 -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 0.00000 0.00000 2.14130 A15 1.96608 0.00000 -0.00000 -0.00000 -0.00000 1.96608 A16 1.87672 0.00000 0.00000 -0.00000 -0.00000 1.87672 A17 1.90431 -0.00000 -0.00000 0.00000 0.00000 1.90431 A18 1.91815 -0.00000 0.00000 -0.00000 -0.00000 1.91815 A19 1.88414 0.00000 0.00000 0.00000 0.00000 1.88414 A20 1.91424 -0.00000 0.00000 0.00000 0.00000 1.91424 A21 1.83067 0.00000 -0.00000 0.00000 0.00000 1.83067 A22 1.95405 -0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00337 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 3.13938 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 -0.00029 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=-2.424966D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176690 5.334114 7.729665 2 9 0 -0.350237 7.448849 1.367154 3 9 0 2.902101 10.173458 4.808731 4 8 0 2.670614 5.922652 5.014237 5 1 0 1.722396 5.726680 4.969564 6 7 0 5.256575 6.050113 1.667679 7 7 0 4.960324 8.130416 2.528371 8 7 0 4.756777 7.180518 3.485722 9 7 0 1.853440 7.720870 8.754257 10 7 0 -0.050922 9.151662 15.999477 11 6 0 5.256021 7.399780 1.464391 12 6 0 4.935176 5.952676 2.948985 13 6 0 4.376921 7.547801 4.835839 14 6 0 2.858118 7.325573 5.114051 15 6 0 1.977219 8.111075 4.077690 16 6 0 1.169405 7.414360 3.168653 17 6 0 0.428548 8.136950 2.240716 18 6 0 0.421766 9.535105 2.219570 19 6 0 1.247674 10.223559 3.098380 20 6 0 2.010418 9.506298 3.983879 21 6 0 2.502280 7.840481 6.461921 22 6 0 2.169713 7.117856 7.592156 23 6 0 1.760462 5.492727 9.363432 24 6 0 1.630342 6.842887 9.744712 25 6 0 1.271650 7.317443 11.095044 26 6 0 1.089214 6.424427 12.164653 27 6 0 0.749193 6.891365 13.427714 28 6 0 0.586035 8.270403 13.641431 29 6 0 0.767976 9.172694 12.578730 30 6 0 1.107481 8.695578 11.320536 31 6 0 0.234676 8.756463 14.942665 32 1 0 5.485479 7.855351 0.510738 33 1 0 4.821719 5.044084 3.521134 34 1 0 1.137523 6.332842 3.132672 35 1 0 -0.267747 10.037164 1.541533 36 1 0 2.501598 8.917422 6.586177 37 1 0 1.622192 4.614117 9.977533 38 1 0 1.214217 5.357040 12.023984 39 1 0 0.610961 6.195768 14.247452 40 1 0 0.642411 10.236708 12.744391 41 1 0 1.248219 9.386067 10.497892 42 1 0 4.628704 8.596353 4.973005 43 1 0 4.941676 6.938251 5.544477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165125 0.000000 3 F 5.698888 5.463118 0.000000 4 O 2.822036 4.975544 4.262062 0.000000 5 H 2.824651 4.498781 4.603413 0.969288 0.000000 6 N 6.837106 5.786460 5.693130 4.231181 4.847419 7 N 6.528505 5.478597 3.689220 4.036896 4.713974 8 N 5.298784 5.535516 3.761365 2.875876 3.677350 9 N 2.617419 7.713591 4.762568 4.229552 4.279938 10 N 9.376871 14.734112 11.618830 11.768974 11.684783 11 C 7.280310 5.607316 4.941542 4.633319 5.250906 12 C 5.553986 5.716320 5.040541 3.065030 3.802074 13 C 4.256249 5.864094 3.011628 2.363138 3.221936 14 C 3.357334 4.934367 2.864543 1.418911 1.966520 15 C 4.592192 3.633538 2.375553 2.479337 2.558459 16 C 5.113207 2.357096 3.647563 2.808025 2.529297 17 C 6.406282 1.357608 4.106158 4.197904 3.863943 18 C 7.147673 2.382240 3.641883 5.090903 4.874239 19 C 6.798423 3.639983 2.380114 4.918646 4.893732 20 C 5.609428 4.080813 1.385851 3.786821 3.916637 21 C 2.827554 5.852084 2.887156 2.408774 2.702500 22 C 1.789048 6.723865 4.197684 2.885321 3.002242 23 C 1.693398 8.498349 6.630074 4.464158 4.400257 24 C 2.575909 8.629796 6.088841 4.930151 4.904736 25 C 4.009795 9.863043 7.094569 6.393649 6.344699 26 C 4.694732 10.941090 8.452892 7.340371 7.256520 27 C 6.077049 12.123392 9.470692 8.684287 8.593248 28 C 6.789768 12.337319 9.327506 9.180734 9.108410 29 C 6.342917 11.398311 8.119662 8.450110 8.407458 30 C 5.033587 10.136523 6.914361 7.064128 7.037565 31 C 8.216523 13.650878 10.574480 10.608390 10.528800 32 H 8.331724 5.912215 5.524510 5.651575 6.210730 33 H 4.979159 6.096857 5.626128 2.761973 3.488509 34 H 4.817642 2.564364 4.546784 2.461485 2.020811 35 H 8.147817 2.595493 4.554239 6.133746 5.855965 36 H 3.775344 6.126000 2.212994 3.386474 3.660796 37 H 2.424619 9.277113 7.698114 5.238870 5.131042 38 H 4.400915 10.972293 8.837800 7.181752 7.082353 39 H 6.758365 12.976756 10.495751 9.464091 9.355990 40 H 7.178921 11.755808 8.251357 9.081847 9.052881 41 H 4.994343 9.469861 5.976777 6.639949 6.646681 42 H 4.924809 6.253702 2.344228 3.314286 4.084319 43 H 3.872138 6.761294 3.894580 2.543682 3.487434 6 7 8 9 10 6 N 0.000000 7 N 2.270731 0.000000 8 N 2.198384 1.363913 0.000000 9 N 8.036936 6.970087 6.039769 0.000000 10 N 15.594536 14.409241 13.549666 7.626728 0.000000 11 C 1.364892 1.324130 2.093586 8.051261 15.572458 12 C 1.324589 2.218130 1.351854 6.806232 14.332133 13 C 3.613046 2.450348 1.449829 4.663894 12.116311 14 C 4.388265 3.428233 2.505475 3.796938 11.414448 15 C 4.561786 3.361500 2.990369 4.694450 12.137759 16 C 4.562789 3.910724 3.608941 5.635674 13.005286 17 C 5.290850 4.540901 4.604169 6.680543 13.804458 18 C 5.985409 4.760989 5.093088 6.931325 13.793343 19 C 5.961195 4.299992 4.660895 6.214447 13.010520 20 C 5.277075 3.565599 3.633167 5.095969 12.196291 21 C 5.811739 4.647456 3.791578 2.385395 9.960071 22 C 6.765221 5.869813 4.853826 1.346898 8.930321 23 C 8.471015 7.994659 6.809847 2.311787 7.791407 24 C 8.889123 8.051216 7.004537 1.342247 6.875985 25 C 10.313144 9.362431 8.370581 2.445509 5.400651 26 C 11.300154 10.523964 9.452330 3.727681 4.841858 27 C 12.622306 11.750087 10.723224 4.873257 3.516119 28 C 13.042790 11.943790 11.032741 5.078659 2.596673 29 C 12.204469 10.939463 10.127295 4.232330 3.517463 30 C 10.834718 9.615923 8.774798 2.844697 4.841735 31 C 14.448842 13.298058 12.417509 6.479910 1.163874 32 H 2.156338 2.102925 3.136389 9.009184 16.499491 33 H 2.153251 3.245033 2.137714 6.584940 14.011562 34 H 4.380950 4.267348 3.733925 5.834498 13.225461 35 H 6.814002 5.651749 6.098044 7.866895 14.486658 36 H 6.324791 4.809418 4.208977 2.559768 9.756046 37 H 9.182837 8.888054 7.652166 3.346908 7.723499 38 H 11.138854 10.577883 9.422140 4.085023 5.639528 39 H 13.410952 12.648980 11.574643 5.834799 3.499284 40 H 12.708722 11.289282 10.582591 4.870030 3.500518 41 H 10.255153 8.880859 8.145241 2.485848 5.657751 42 H 4.219329 2.510638 2.057426 4.771418 11.991261 43 H 3.989676 3.243224 2.081190 4.522431 11.795434 11 12 13 14 15 11 C 0.000000 12 C 2.097873 0.000000 13 C 3.487318 2.533040 0.000000 14 C 4.367547 3.299474 1.559984 0.000000 15 C 4.252742 3.831732 2.578884 1.570682 0.000000 16 C 4.427770 4.045467 3.617385 2.577636 1.401543 17 C 4.944754 5.057904 4.761450 3.849311 2.402816 18 C 5.338532 5.808331 5.141740 4.381308 2.810676 19 C 5.168220 5.644505 4.468852 3.880050 2.440056 20 C 4.617269 4.717355 3.187771 2.598354 1.398767 21 C 5.722989 4.671564 2.498816 1.486104 2.456312 22 C 6.866898 5.528514 3.557233 2.580320 3.657186 23 C 8.845939 7.171854 5.618566 4.756197 5.902694 24 C 9.056456 7.608962 5.669007 4.814919 5.817539 25 C 10.422642 9.035612 6.990952 6.187828 7.097248 26 C 11.524288 9.997125 8.110642 7.324758 8.308569 27 C 12.794181 11.322868 9.349419 8.587962 9.508874 28 C 13.070848 11.773500 9.614127 8.875319 9.665709 29 C 12.116696 10.975703 8.695811 7.968814 8.651994 30 C 10.771865 9.605084 7.352410 6.592580 7.318259 31 C 14.447088 13.183485 10.989403 10.272854 11.022733 32 H 1.081503 3.141346 4.475487 5.326742 5.009634 33 H 3.157232 1.079707 2.862672 3.405628 4.219878 34 H 4.569852 3.821051 3.856242 2.805677 2.181802 35 H 6.121581 6.762719 6.214686 5.466867 3.896380 36 H 6.010223 5.285942 2.907986 2.197327 2.686574 37 H 9.666345 7.884675 6.529323 5.703768 6.867526 38 H 11.489734 9.826288 8.153010 7.370530 8.444553 39 H 13.654043 12.100136 10.226872 9.473394 10.438349 40 H 12.512871 11.520882 9.149971 8.462042 9.022845 41 H 10.080276 9.075672 6.725091 5.985245 6.586049 42 H 3.759745 3.343592 1.087046 2.183976 2.840327 43 H 4.118121 2.776325 1.092093 2.162522 3.509272 16 17 18 19 20 16 C 0.000000 17 C 1.389990 0.000000 18 C 2.440754 1.398331 0.000000 19 C 2.811168 2.400103 1.388668 0.000000 20 C 2.397519 2.723241 2.374327 1.371259 0.000000 21 C 3.578232 4.712412 5.019743 4.308887 3.026147 22 C 4.544878 5.719101 6.145168 5.539818 4.330092 23 C 6.512857 7.713559 8.316711 7.867313 6.716459 24 C 6.616918 7.709012 8.083097 7.466533 6.358098 25 C 7.927642 8.932051 9.187729 8.508391 7.477000 26 C 9.050659 10.092262 10.441575 9.831370 8.790428 27 C 10.280974 11.260693 11.520375 10.864950 9.880009 28 C 10.523888 11.402584 11.492840 10.742836 9.839951 29 C 9.581359 10.395312 10.371278 9.550470 8.690594 30 C 8.252185 9.122289 9.165293 8.364104 7.436337 31 C 11.887065 12.718525 12.748271 11.977714 11.127017 32 H 5.087974 5.352072 5.602042 5.501209 5.183086 33 H 4.368278 5.523155 6.420508 6.307098 5.294232 34 H 1.082586 2.133785 3.405958 3.892428 3.399606 35 H 3.404706 2.141144 1.089599 2.180599 3.381850 36 H 3.964014 4.877469 4.875909 3.929765 2.712930 37 H 7.376126 8.584491 9.265157 8.884192 7.746486 38 H 9.091285 10.200859 10.686943 10.166147 9.082597 39 H 11.159598 12.164011 12.484267 11.871408 10.874697 40 H 9.996906 10.713632 10.550487 9.664991 8.896714 41 H 7.590230 8.391252 8.320808 7.446756 6.559556 42 H 4.076707 5.031676 5.114781 4.194447 2.943092 43 H 4.483442 5.720143 6.182899 5.515642 4.197929 21 22 23 24 25 21 C 0.000000 22 C 1.382107 0.000000 23 C 3.805393 2.438432 0.000000 24 C 3.540083 2.236074 1.408985 0.000000 25 C 4.822225 3.621681 2.562617 1.475553 0.000000 26 C 6.043437 4.749321 3.027455 2.514765 1.405285 27 C 7.245441 6.010233 4.415568 3.787251 2.428138 28 C 7.443266 6.358470 5.234123 4.279346 2.803978 29 C 6.495996 5.572535 4.986515 3.768731 2.428368 30 C 5.126676 4.185494 3.809842 2.487784 1.406078 31 C 8.826328 7.775563 6.641373 5.712124 4.236777 32 H 6.657047 7.853960 9.890800 10.057507 11.404965 33 H 4.674169 5.282697 6.610977 7.221738 8.668059 34 H 3.901209 4.644207 6.317928 6.649969 8.024138 35 H 6.058768 7.146580 9.270795 9.005459 10.051676 36 H 1.084085 2.088200 4.471125 3.878031 4.939897 37 H 4.852166 3.501216 1.080831 2.240912 2.946129 38 H 6.226005 4.863594 2.719437 2.752450 2.170117 39 H 8.179039 6.897313 5.066486 4.661820 3.410622 40 H 6.976420 6.213325 5.931802 4.635957 3.411509 41 H 4.500064 3.799636 4.087480 2.679751 2.153218 42 H 2.703680 3.884912 6.093862 5.902034 7.098223 43 H 2.757966 3.450946 5.176300 5.349393 6.664958 26 27 28 29 30 26 C 0.000000 27 C 1.388872 0.000000 28 C 2.416959 1.405006 0.000000 29 C 2.797789 2.434253 1.405903 0.000000 30 C 2.423013 2.797097 2.416451 1.387788 0.000000 31 C 3.726388 2.457315 1.432799 2.458829 3.726299 32 H 12.537481 13.791662 14.021125 13.024080 11.692929 33 H 9.515638 10.869141 11.435496 10.747944 9.378680 34 H 9.032575 10.317491 10.700108 9.870630 8.522003 35 H 11.302384 12.337402 12.257974 11.119341 9.965942 36 H 6.271303 7.347275 7.339252 6.243501 4.940337 37 H 2.888734 4.225130 5.278845 5.317568 4.327460 38 H 1.083849 2.130928 3.390934 3.881506 3.413512 39 H 2.149200 1.083944 2.161480 3.416339 3.881033 40 H 3.881908 3.416087 2.161993 1.084129 2.149123 41 H 3.402159 3.880260 3.400740 2.146171 1.083202 42 H 8.304520 9.457256 9.570320 8.548944 7.259477 43 H 7.676732 8.928860 9.290152 8.478988 7.152071 31 32 33 34 35 31 C 0.000000 32 H 15.383869 0.000000 33 H 12.855896 4.172084 0.000000 34 H 12.089871 5.300688 3.922384 0.000000 35 H 13.471560 6.238787 7.399482 4.269486 0.000000 36 H 8.660007 6.851460 5.457123 4.524097 5.862724 37 H 6.613377 10.726174 7.218513 7.073969 10.205263 38 H 4.586313 12.531563 9.241779 8.945027 11.575040 39 H 2.679938 14.670121 11.580620 11.128090 13.302963 40 H 2.681376 13.371179 11.379737 10.386069 11.241540 41 H 4.602138 10.956309 8.960908 7.973763 9.107055 42 H 10.896202 4.603800 3.842369 4.549577 6.150298 43 H 10.667130 5.145417 2.774198 4.544766 7.263946 36 37 38 39 40 36 H 0.000000 37 H 5.549151 0.000000 38 H 6.625965 2.215026 0.000000 39 H 8.347277 4.664377 2.451773 0.000000 40 H 6.566634 6.342633 4.965592 4.311540 0.000000 41 H 4.134259 4.814783 4.308500 4.964203 2.477367 42 H 2.688864 7.067009 8.477510 10.388476 8.886829 43 H 3.310021 6.006044 7.640563 9.749264 9.011229 41 42 43 41 H 0.000000 42 H 6.525006 0.000000 43 H 6.646033 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): 0.3099657 0.0578090 0.0546211 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 2787.7255771541 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-59935.chk" B after Tr= 0.000002 -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 2535. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3020 857. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2683. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1966 1850. Error on total polarization charges = 0.01041 SCF Done: E(RB3LYP) = -1754.75209946 A.U. after 1 cycles NFock= 1 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 -0.000001074 -0.000000141 -0.000000435 2 9 -0.000000615 0.000002338 0.000000217 3 9 0.000001120 0.000000022 0.000000418 4 8 -0.000001042 0.000000101 -0.000000377 5 1 -0.000001135 0.000000592 -0.000000316 6 7 -0.000001315 -0.000000565 -0.000000624 7 7 -0.000000125 -0.000000621 -0.000000151 8 7 -0.000000578 -0.000000650 -0.000000304 9 7 0.000000255 -0.000000181 -0.000000019 10 7 0.000001666 -0.000000585 0.000000557 11 6 -0.000000620 -0.000000583 -0.000000349 12 6 -0.000001185 -0.000000626 -0.000000581 13 6 -0.000000241 -0.000000728 -0.000000245 14 6 -0.000000294 0.000000006 -0.000000046 15 6 -0.000000003 0.000000633 0.000000123 16 6 -0.000000450 0.000001220 0.000000070 17 6 -0.000000184 0.000001761 0.000000264 18 6 0.000000527 0.000001767 0.000000538 19 6 0.000000978 0.000001250 0.000000590 20 6 0.000000696 0.000000608 0.000000384 21 6 0.000000077 -0.000000098 0.000000017 22 6 -0.000000169 -0.000000121 -0.000000095 23 6 -0.000000817 -0.000000288 -0.000000369 24 6 -0.000000103 -0.000000273 -0.000000082 25 6 0.000000270 -0.000000329 0.000000038 26 6 -0.000000050 -0.000000467 -0.000000041 27 6 0.000000307 -0.000000392 0.000000044 28 6 0.000000984 -0.000000458 0.000000349 29 6 0.000001296 -0.000000445 0.000000521 30 6 0.000000938 -0.000000253 0.000000329 31 6 0.000001441 -0.000000627 0.000000187 32 1 -0.000000488 -0.000000481 -0.000000271 33 1 -0.000001631 -0.000000724 -0.000000730 34 1 -0.000001012 0.000001241 -0.000000142 35 1 0.000000722 0.000002267 0.000000701 36 1 0.000000647 -0.000000135 0.000000217 37 1 -0.000001222 -0.000000320 -0.000000500 38 1 -0.000000611 -0.000000500 -0.000000337 39 1 0.000000034 -0.000000600 -0.000000135 40 1 0.000001900 -0.000000352 0.000000628 41 1 0.000001246 -0.000000219 0.000000413 42 1 0.000000327 -0.000000895 -0.000000054 43 1 -0.000000469 -0.000001150 -0.000000399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002338 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 0.000000051 Search for a local minimum. Step number 35 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 DE= -3.68D-11 DEPred=-2.42D-12 R= 1.52D+01 Trust test= 1.52D+01 RLast= 5.45D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00034 0.00234 0.00302 0.00695 0.00915 Eigenvalues --- 0.01201 0.01464 0.01510 0.01599 0.01734 Eigenvalues --- 0.01757 0.01804 0.01944 0.01980 0.02017 Eigenvalues --- 0.02019 0.02080 0.02083 0.02088 0.02127 Eigenvalues --- 0.02132 0.02148 0.02160 0.02168 0.02243 Eigenvalues --- 0.02316 0.02374 0.02411 0.02430 0.02437 Eigenvalues --- 0.02534 0.03779 0.04199 0.04701 0.05099 Eigenvalues --- 0.05464 0.06440 0.06568 0.07081 0.07500 Eigenvalues --- 0.07775 0.08263 0.09364 0.11238 0.12845 Eigenvalues --- 0.14463 0.14986 0.15810 0.15965 0.15986 Eigenvalues --- 0.16001 0.16004 0.16008 0.16057 0.16123 Eigenvalues --- 0.16219 0.17572 0.18559 0.19383 0.22037 Eigenvalues --- 0.22431 0.22902 0.23061 0.23331 0.23784 Eigenvalues --- 0.23965 0.24181 0.24257 0.24644 0.24962 Eigenvalues --- 0.25012 0.25106 0.25283 0.25715 0.25812 Eigenvalues --- 0.26597 0.28388 0.31178 0.33230 0.33887 Eigenvalues --- 0.34358 0.34559 0.34874 0.35039 0.35279 Eigenvalues --- 0.35386 0.35406 0.35471 0.35560 0.35677 Eigenvalues --- 0.35948 0.35998 0.36173 0.36414 0.38334 Eigenvalues --- 0.39352 0.39696 0.40422 0.41420 0.41913 Eigenvalues --- 0.42302 0.42569 0.44073 0.44790 0.44959 Eigenvalues --- 0.45432 0.45909 0.46124 0.46195 0.47721 Eigenvalues --- 0.48187 0.49344 0.50496 0.50618 0.51177 Eigenvalues --- 0.51925 0.52985 0.53470 0.54311 0.55494 Eigenvalues --- 0.58867 0.65370 1.25556 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-6.69110350D-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: 0.54609 0.45391 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000609 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 3.38081 -0.00000 0.00000 -0.00000 -0.00000 3.38081 R2 3.20006 -0.00000 0.00000 -0.00000 0.00000 3.20006 R3 2.56551 -0.00000 -0.00000 0.00000 0.00000 2.56551 R4 2.61888 0.00000 -0.00000 0.00000 -0.00000 2.61888 R5 1.83169 -0.00000 0.00000 -0.00000 -0.00000 1.83169 R6 2.68135 0.00000 0.00000 -0.00000 -0.00000 2.68135 R7 2.57927 -0.00000 -0.00000 0.00000 0.00000 2.57927 R8 2.50311 0.00000 0.00000 -0.00000 -0.00000 2.50311 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 2.55463 0.00000 -0.00000 -0.00000 -0.00000 2.55463 R12 2.73978 -0.00000 -0.00000 -0.00000 -0.00000 2.73978 R13 2.54527 -0.00000 0.00000 -0.00000 -0.00000 2.54527 R14 2.53648 0.00000 0.00000 0.00000 0.00000 2.53648 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 -0.00000 -0.00000 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 2.96816 0.00000 0.00000 0.00000 0.00000 2.96816 R22 2.80833 -0.00000 0.00000 -0.00000 -0.00000 2.80833 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 2.62670 R26 2.04579 -0.00000 -0.00000 -0.00000 -0.00000 2.04579 R27 2.64246 0.00000 -0.00000 0.00000 0.00000 2.64246 R28 2.62420 0.00000 -0.00000 0.00000 -0.00000 2.62420 R29 2.05904 0.00000 -0.00000 0.00000 -0.00000 2.05904 R30 2.59130 0.00000 -0.00000 0.00000 0.00000 2.59130 R31 2.61180 -0.00000 0.00000 0.00000 0.00000 2.61180 R32 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R33 2.66260 0.00000 -0.00000 -0.00000 -0.00000 2.66260 R34 2.04247 0.00000 -0.00000 -0.00000 -0.00000 2.04247 R35 2.78839 0.00000 0.00000 0.00000 0.00000 2.78839 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 1.90966 0.00000 -0.00000 0.00000 0.00000 1.90966 A3 1.78924 -0.00000 -0.00000 -0.00000 -0.00000 1.78924 A4 1.78549 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 2.11333 A7 2.25802 -0.00000 0.00000 -0.00000 -0.00000 2.25802 A8 1.96367 -0.00000 -0.00000 -0.00000 -0.00000 1.96367 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 2.12174 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 0.00000 0.00000 2.14130 A15 1.96608 -0.00000 0.00000 -0.00000 -0.00000 1.96608 A16 1.87672 0.00000 0.00000 0.00000 0.00000 1.87672 A17 1.90431 -0.00000 -0.00000 -0.00000 -0.00000 1.90431 A18 1.91815 0.00000 0.00000 0.00000 0.00000 1.91815 A19 1.88414 -0.00000 -0.00000 -0.00000 -0.00000 1.88414 A20 1.91424 -0.00000 -0.00000 0.00000 -0.00000 1.91424 A21 1.83067 -0.00000 -0.00000 -0.00000 -0.00000 1.83067 A22 1.95405 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.092315D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176695 5.334116 7.729664 2 9 0 -0.350243 7.448855 1.367159 3 9 0 2.902103 10.173461 4.808732 4 8 0 2.670616 5.922655 5.014236 5 1 0 1.722398 5.726683 4.969563 6 7 0 5.256577 6.050101 1.667684 7 7 0 4.960320 8.130409 2.528364 8 7 0 4.756779 7.180515 3.485721 9 7 0 1.853442 7.720871 8.754256 10 7 0 -0.050929 9.151658 15.999475 11 6 0 5.256018 7.399767 1.464388 12 6 0 4.935182 5.952671 2.948991 13 6 0 4.376923 7.547805 4.835837 14 6 0 2.858120 7.325576 5.114050 15 6 0 1.977219 8.111079 4.077691 16 6 0 1.169404 7.414365 3.168655 17 6 0 0.428545 8.136955 2.240720 18 6 0 0.421763 9.535110 2.219575 19 6 0 1.247672 10.223564 3.098383 20 6 0 2.010419 9.506301 3.983880 21 6 0 2.502283 7.840484 6.461920 22 6 0 2.169716 7.117858 7.592155 23 6 0 1.760466 5.492728 9.363430 24 6 0 1.630345 6.842888 9.744711 25 6 0 1.271651 7.317442 11.095042 26 6 0 1.089216 6.424426 12.164652 27 6 0 0.749193 6.891363 13.427712 28 6 0 0.586032 8.270401 13.641430 29 6 0 0.767971 9.172692 12.578729 30 6 0 1.107478 8.695577 11.320535 31 6 0 0.234671 8.756460 14.942663 32 1 0 5.485472 7.855333 0.510732 33 1 0 4.821731 5.044082 3.521147 34 1 0 1.137522 6.332846 3.132674 35 1 0 -0.267753 10.037169 1.541541 36 1 0 2.501601 8.917424 6.586178 37 1 0 1.622196 4.614118 9.977532 38 1 0 1.214222 5.357040 12.023983 39 1 0 0.610962 6.195766 14.247451 40 1 0 0.642404 10.236706 12.744389 41 1 0 1.248215 9.386067 10.497891 42 1 0 4.628705 8.596357 4.972998 43 1 0 4.941679 6.938258 5.544477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165124 0.000000 3 F 5.698888 5.463118 0.000000 4 O 2.822036 4.975544 4.262062 0.000000 5 H 2.824651 4.498781 4.603413 0.969288 0.000000 6 N 6.837098 5.786472 5.693139 4.231175 4.847414 7 N 6.528502 5.478594 3.689227 4.036890 4.713967 8 N 5.298780 5.535520 3.761370 2.875873 3.677347 9 N 2.617419 7.713587 4.762568 4.229552 4.279937 10 N 9.376871 14.734103 11.618831 11.768974 11.684781 11 C 7.280304 5.607319 4.941551 4.633312 5.250898 12 C 5.553980 5.716334 5.040547 3.065028 3.802073 13 C 4.256250 5.864095 3.011628 2.363138 3.221936 14 C 3.357334 4.934367 2.864543 1.418911 1.966520 15 C 4.592191 3.633538 2.375553 2.479337 2.558459 16 C 5.113205 2.357096 3.647563 2.808025 2.529296 17 C 6.406281 1.357608 4.106158 4.197904 3.863942 18 C 7.147672 2.382240 3.641883 5.090903 4.874238 19 C 6.798422 3.639983 2.380114 4.918646 4.893732 20 C 5.609427 4.080813 1.385851 3.786821 3.916637 21 C 2.827554 5.852082 2.887157 2.408774 2.702500 22 C 1.789048 6.723863 4.197684 2.885321 3.002241 23 C 1.693398 8.498345 6.630074 4.464158 4.400256 24 C 2.575908 8.629791 6.088841 4.930151 4.904735 25 C 4.009795 9.863038 7.094570 6.393649 6.344698 26 C 4.694732 10.941085 8.452892 7.340371 7.256520 27 C 6.077049 12.123386 9.470692 8.684287 8.593247 28 C 6.789768 12.337312 9.327507 9.180734 9.108409 29 C 6.342917 11.398303 8.119662 8.450110 8.407456 30 C 5.033587 10.136516 6.914362 7.064128 7.037564 31 C 8.216522 13.650870 10.574481 10.608390 10.528799 32 H 8.331718 5.912214 5.524520 5.651567 6.210721 33 H 4.979152 6.096877 5.626134 2.761974 3.488512 34 H 4.817640 2.564364 4.546784 2.461485 2.020810 35 H 8.147816 2.595493 4.554239 6.133746 5.855965 36 H 3.775344 6.125999 2.212995 3.386474 3.660796 37 H 2.424619 9.277109 7.698114 5.238870 5.131042 38 H 4.400915 10.972289 8.837800 7.181752 7.082353 39 H 6.758365 12.976750 10.495752 9.464091 9.355989 40 H 7.178920 11.755799 8.251358 9.081847 9.052879 41 H 4.994343 9.469853 5.976778 6.639949 6.646680 42 H 4.924812 6.253699 2.344226 3.314286 4.084319 43 H 3.872138 6.761296 3.894577 2.543685 3.487436 6 7 8 9 10 6 N 0.000000 7 N 2.270731 0.000000 8 N 2.198384 1.363913 0.000000 9 N 8.036934 6.970089 6.039769 0.000000 10 N 15.594535 14.409247 13.549668 7.626728 0.000000 11 C 1.364892 1.324130 2.093586 8.051262 15.572462 12 C 1.324589 2.218130 1.351854 6.806229 14.332130 13 C 3.613045 2.450349 1.449829 4.663896 12.116313 14 C 4.388265 3.428232 2.505474 3.796938 11.414448 15 C 4.561793 3.361500 2.990373 4.694449 12.137757 16 C 4.562797 3.910721 3.608944 5.635671 13.005281 17 C 5.290863 4.540900 4.604174 6.680539 13.804451 18 C 5.985424 4.760991 5.093094 6.931322 13.793336 19 C 5.961209 4.299997 4.660902 6.214445 13.010516 20 C 5.277086 3.565603 3.633172 5.095968 12.196288 21 C 5.811739 4.647458 3.791579 2.385395 9.960072 22 C 6.765218 5.869813 4.853825 1.346898 8.930321 23 C 8.471007 7.994658 6.809844 2.311787 7.791406 24 C 8.889119 8.051218 7.004537 1.342247 6.875985 25 C 10.313141 9.362434 8.370581 2.445509 5.400651 26 C 11.300148 10.523966 9.452329 3.727681 4.841858 27 C 12.622301 11.750090 10.723224 4.873257 3.516119 28 C 13.042788 11.943794 11.032742 5.078659 2.596673 29 C 12.204469 10.939469 10.127297 4.232331 3.517463 30 C 10.834717 9.615928 8.774800 2.844697 4.841735 31 C 14.448840 13.298064 12.417510 6.479910 1.163874 32 H 2.156338 2.102925 3.136389 9.009186 16.499496 33 H 2.153251 3.245033 2.137714 6.584935 14.011555 34 H 4.380954 4.267342 3.733927 5.834496 13.225456 35 H 6.814018 5.651752 6.098051 7.866890 14.486649 36 H 6.324793 4.809422 4.208979 2.559768 9.756047 37 H 9.182829 8.888052 7.652164 3.346908 7.723498 38 H 11.138846 10.577883 9.422138 4.085023 5.639528 39 H 13.410946 12.648982 11.574642 5.834799 3.499284 40 H 12.708723 11.289289 10.582595 4.870030 3.500518 41 H 10.255154 8.880865 8.145244 2.485848 5.657751 42 H 4.219330 2.510640 2.057426 4.771423 11.991269 43 H 3.989675 3.243225 2.081190 4.522430 11.795434 11 12 13 14 15 11 C 0.000000 12 C 2.097873 0.000000 13 C 3.487318 2.533040 0.000000 14 C 4.367545 3.299475 1.559984 0.000000 15 C 4.252745 3.831740 2.578884 1.570682 0.000000 16 C 4.427771 4.045478 3.617386 2.577636 1.401543 17 C 4.944758 5.057917 4.761451 3.849311 2.402815 18 C 5.338541 5.808345 5.141741 4.381308 2.810676 19 C 5.168230 5.644517 4.468852 3.880050 2.440056 20 C 4.617276 4.717364 3.187771 2.598354 1.398767 21 C 5.722990 4.671563 2.498816 1.486104 2.456311 22 C 6.866896 5.528511 3.557233 2.580320 3.657185 23 C 8.845934 7.171848 5.618567 4.756197 5.902693 24 C 9.056455 7.608958 5.669008 4.814919 5.817538 25 C 10.422642 9.035608 6.990954 6.187829 7.097247 26 C 11.524287 9.997120 8.110643 7.324758 8.308567 27 C 12.794181 11.322863 9.349421 8.587962 9.508872 28 C 13.070850 11.773497 9.614129 8.875319 9.665707 29 C 12.116699 10.975702 8.695814 7.968814 8.651991 30 C 10.771868 9.605082 7.352412 6.592580 7.318257 31 C 14.447091 13.183482 10.989405 10.272854 11.022731 32 H 1.081503 3.141346 4.475487 5.326740 5.009635 33 H 3.157232 1.079707 2.862672 3.405631 4.219888 34 H 4.569848 3.821060 3.856243 2.805677 2.181802 35 H 6.121591 6.762734 6.214687 5.466867 3.896380 36 H 6.010226 5.285944 2.907986 2.197327 2.686573 37 H 9.666340 7.884667 6.529324 5.703768 6.867525 38 H 11.489730 9.826281 8.153011 7.370530 8.444552 39 H 13.654042 12.100130 10.226874 9.473394 10.438347 40 H 12.512877 11.520882 9.149974 8.462042 9.022842 41 H 10.080280 9.075672 6.725094 5.985245 6.586047 42 H 3.759746 3.343592 1.087046 2.183976 2.840325 43 H 4.118122 2.776323 1.092093 2.162522 3.509272 16 17 18 19 20 16 C 0.000000 17 C 1.389990 0.000000 18 C 2.440754 1.398331 0.000000 19 C 2.811168 2.400103 1.388668 0.000000 20 C 2.397519 2.723241 2.374327 1.371259 0.000000 21 C 3.578231 4.712411 5.019742 4.308886 3.026146 22 C 4.544876 5.719099 6.145166 5.539816 4.330091 23 C 6.512855 7.713556 8.316709 7.867311 6.716458 24 C 6.616915 7.709008 8.083093 7.466531 6.358097 25 C 7.927639 8.932046 9.187724 8.508388 7.476999 26 C 9.050656 10.092258 10.441570 9.831367 8.790426 27 C 10.280971 11.260688 11.520370 10.864947 9.880008 28 C 10.523884 11.402578 11.492834 10.742832 9.839949 29 C 9.581354 10.395306 10.371271 9.550466 8.690592 30 C 8.252181 9.122283 9.165287 8.364100 7.436335 31 C 11.887060 12.718518 12.748264 11.977709 11.127014 32 H 5.087972 5.352073 5.602049 5.501219 5.183093 33 H 4.368293 5.523173 6.420525 6.307112 5.294242 34 H 1.082586 2.133785 3.405958 3.892428 3.399606 35 H 3.404706 2.141144 1.089599 2.180599 3.381850 36 H 3.964013 4.877468 4.875908 3.929764 2.712930 37 H 7.376124 8.584488 9.265154 8.884190 7.746485 38 H 9.091283 10.200855 10.686939 10.166145 9.082596 39 H 11.159594 12.164007 12.484262 11.871405 10.874695 40 H 9.996901 10.713625 10.550480 9.664986 8.896711 41 H 7.590225 8.391246 8.320802 7.446752 6.559554 42 H 4.076705 5.031673 5.114778 4.194444 2.943089 43 H 4.483444 5.720145 6.182900 5.515641 4.197928 21 22 23 24 25 21 C 0.000000 22 C 1.382107 0.000000 23 C 3.805393 2.438432 0.000000 24 C 3.540084 2.236074 1.408985 0.000000 25 C 4.822225 3.621681 2.562617 1.475553 0.000000 26 C 6.043437 4.749321 3.027455 2.514765 1.405285 27 C 7.245441 6.010234 4.415568 3.787251 2.428138 28 C 7.443266 6.358470 5.234123 4.279346 2.803978 29 C 6.495996 5.572535 4.986515 3.768731 2.428368 30 C 5.126676 4.185495 3.809842 2.487784 1.406078 31 C 8.826328 7.775563 6.641373 5.712124 4.236777 32 H 6.657048 7.853959 9.890796 10.057506 11.404966 33 H 4.674168 5.282692 6.610968 7.221731 8.668052 34 H 3.901208 4.644205 6.317926 6.649966 8.024134 35 H 6.058767 7.146578 9.270792 9.005454 10.051670 36 H 1.084085 2.088200 4.471125 3.878031 4.939897 37 H 4.852166 3.501216 1.080831 2.240912 2.946129 38 H 6.226005 4.863594 2.719437 2.752450 2.170117 39 H 8.179039 6.897313 5.066485 4.661820 3.410622 40 H 6.976421 6.213325 5.931802 4.635957 3.411509 41 H 4.500064 3.799636 4.087480 2.679751 2.153218 42 H 2.703683 3.884916 6.093866 5.902039 7.098230 43 H 2.757964 3.450945 5.176300 5.349392 6.664958 26 27 28 29 30 26 C 0.000000 27 C 1.388872 0.000000 28 C 2.416959 1.405006 0.000000 29 C 2.797789 2.434253 1.405903 0.000000 30 C 2.423013 2.797097 2.416451 1.387788 0.000000 31 C 3.726388 2.457314 1.432799 2.458829 3.726299 32 H 12.537481 13.791663 14.021128 13.024086 11.692933 33 H 9.515629 10.869133 11.435489 10.747939 9.378675 34 H 9.032572 10.317487 10.700103 9.870626 8.521999 35 H 11.302379 12.337396 12.257966 11.119333 9.965935 36 H 6.271303 7.347275 7.339253 6.243501 4.940338 37 H 2.888734 4.225130 5.278844 5.317568 4.327460 38 H 1.083849 2.130928 3.390934 3.881506 3.413512 39 H 2.149200 1.083944 2.161480 3.416339 3.881033 40 H 3.881908 3.416087 2.161993 1.084129 2.149123 41 H 3.402159 3.880260 3.400740 2.146171 1.083202 42 H 8.304526 9.457262 9.570327 8.548951 7.259484 43 H 7.676732 8.928860 9.290152 8.478988 7.152071 31 32 33 34 35 31 C 0.000000 32 H 15.383874 0.000000 33 H 12.855889 4.172084 0.000000 34 H 12.089867 5.300682 3.922400 0.000000 35 H 13.471552 6.238796 7.399500 4.269486 0.000000 36 H 8.660007 6.851465 5.457123 4.524096 5.862722 37 H 6.613377 10.726168 7.218504 7.073967 10.205260 38 H 4.586313 12.531561 9.241769 8.945024 11.575036 39 H 2.679938 14.670121 11.580611 11.128087 13.302957 40 H 2.681376 13.371186 11.379733 10.386064 11.241531 41 H 4.602137 10.956316 8.960904 7.973759 9.107047 42 H 10.896209 4.603802 3.842368 4.549575 6.150295 43 H 10.667131 5.145418 2.774194 4.544770 7.263947 36 37 38 39 40 36 H 0.000000 37 H 5.549151 0.000000 38 H 6.625965 2.215026 0.000000 39 H 8.347277 4.664377 2.451773 0.000000 40 H 6.566634 6.342633 4.965592 4.311540 0.000000 41 H 4.134260 4.814783 4.308500 4.964203 2.477367 42 H 2.688866 7.067014 8.477515 10.388482 8.886836 43 H 3.310018 6.006045 7.640562 9.749264 9.011230 41 42 43 41 H 0.000000 42 H 6.525013 0.000000 43 H 6.646033 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): 0.3099652 0.0578091 0.0546211 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 2787.7254704172 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-59935.chk" B after Tr= -0.000004 0.000003 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 640. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3260 1112. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 640. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3020 857. Error on total polarization charges = 0.01041 SCF Done: E(RB3LYP) = -1754.75209946 A.U. after 5 cycles NFock= 5 Conv=0.87D-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 -0.000001061 -0.000000193 -0.000000437 2 9 -0.000000600 0.000002348 0.000000226 3 9 0.000001119 0.000000024 0.000000426 4 8 -0.000001033 0.000000085 -0.000000336 5 1 -0.000001150 0.000000596 -0.000000299 6 7 -0.000001216 -0.000000604 -0.000000578 7 7 -0.000000202 -0.000000597 -0.000000207 8 7 -0.000000475 -0.000000675 -0.000000311 9 7 0.000000260 -0.000000202 0.000000091 10 7 0.000001692 -0.000000607 0.000000492 11 6 -0.000000639 -0.000000479 -0.000000327 12 6 -0.000001343 -0.000000669 -0.000000604 13 6 -0.000000196 -0.000000763 -0.000000182 14 6 -0.000000333 0.000000004 -0.000000190 15 6 0.000000010 0.000000597 0.000000133 16 6 -0.000000448 0.000001246 0.000000065 17 6 -0.000000184 0.000001780 0.000000268 18 6 0.000000541 0.000001753 0.000000531 19 6 0.000000979 0.000001188 0.000000594 20 6 0.000000685 0.000000638 0.000000371 21 6 0.000000095 -0.000000083 -0.000000006 22 6 -0.000000199 -0.000000123 -0.000000075 23 6 -0.000000849 -0.000000254 -0.000000380 24 6 -0.000000107 -0.000000240 -0.000000066 25 6 0.000000272 -0.000000343 0.000000024 26 6 -0.000000079 -0.000000444 -0.000000155 27 6 0.000000284 -0.000000551 -0.000000009 28 6 0.000001009 -0.000000479 0.000000260 29 6 0.000001367 -0.000000346 0.000000405 30 6 0.000001000 -0.000000326 0.000000300 31 6 0.000001352 -0.000000510 0.000000504 32 1 -0.000000479 -0.000000480 -0.000000279 33 1 -0.000001635 -0.000000704 -0.000000753 34 1 -0.000001012 0.000001238 -0.000000146 35 1 0.000000721 0.000002263 0.000000699 36 1 0.000000646 -0.000000096 0.000000228 37 1 -0.000001216 -0.000000311 -0.000000516 38 1 -0.000000640 -0.000000490 -0.000000327 39 1 0.000000003 -0.000000610 -0.000000100 40 1 0.000001917 -0.000000325 0.000000659 41 1 0.000001266 -0.000000213 0.000000432 42 1 0.000000320 -0.000000876 -0.000000032 43 1 -0.000000442 -0.000001163 -0.000000394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002348 RMS 0.000000734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000079 RMS 0.000000017 Search for a local minimum. Step number 36 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 36 DE= -1.59D-11 DEPred=-2.09D-12 R= 7.61D+00 Trust test= 7.61D+00 RLast= 1.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00032 0.00240 0.00306 0.00656 0.00895 Eigenvalues --- 0.01201 0.01446 0.01503 0.01598 0.01735 Eigenvalues --- 0.01757 0.01792 0.01952 0.01993 0.02017 Eigenvalues --- 0.02019 0.02080 0.02083 0.02088 0.02128 Eigenvalues --- 0.02132 0.02151 0.02160 0.02167 0.02244 Eigenvalues --- 0.02306 0.02334 0.02411 0.02424 0.02437 Eigenvalues --- 0.02534 0.03757 0.04218 0.04758 0.05084 Eigenvalues --- 0.05460 0.06462 0.06588 0.07082 0.07498 Eigenvalues --- 0.07807 0.08263 0.09371 0.11810 0.12853 Eigenvalues --- 0.14117 0.15081 0.15832 0.15961 0.15987 Eigenvalues --- 0.16001 0.16004 0.16008 0.16065 0.16121 Eigenvalues --- 0.16243 0.17524 0.18636 0.19604 0.22036 Eigenvalues --- 0.22414 0.22912 0.23025 0.23291 0.23784 Eigenvalues --- 0.23950 0.24134 0.24250 0.24600 0.24964 Eigenvalues --- 0.24993 0.25114 0.25272 0.25714 0.25824 Eigenvalues --- 0.26595 0.28425 0.31007 0.33045 0.33273 Eigenvalues --- 0.34414 0.34686 0.34968 0.35037 0.35295 Eigenvalues --- 0.35385 0.35405 0.35480 0.35562 0.35678 Eigenvalues --- 0.35905 0.35979 0.36348 0.36822 0.38162 Eigenvalues --- 0.39370 0.39653 0.40260 0.41431 0.41888 Eigenvalues --- 0.42090 0.42494 0.44049 0.44791 0.44962 Eigenvalues --- 0.45421 0.45932 0.46126 0.46213 0.47692 Eigenvalues --- 0.48162 0.49349 0.50574 0.50612 0.51214 Eigenvalues --- 0.51986 0.52897 0.53350 0.54326 0.55334 Eigenvalues --- 0.58813 0.64975 1.25426 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-5.10467514D-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: 1.00210 -0.00210 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001092 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 3.38081 0.00000 -0.00000 0.00000 0.00000 3.38081 R2 3.20006 0.00000 0.00000 -0.00000 -0.00000 3.20006 R3 2.56551 -0.00000 0.00000 -0.00000 -0.00000 2.56551 R4 2.61888 0.00000 -0.00000 0.00000 0.00000 2.61888 R5 1.83169 0.00000 -0.00000 0.00000 0.00000 1.83169 R6 2.68135 0.00000 -0.00000 0.00000 0.00000 2.68135 R7 2.57927 0.00000 0.00000 0.00000 0.00000 2.57927 R8 2.50311 0.00000 -0.00000 0.00000 0.00000 2.50311 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 2.55463 -0.00000 -0.00000 0.00000 0.00000 2.55463 R12 2.73978 0.00000 -0.00000 0.00000 0.00000 2.73978 R13 2.54527 0.00000 -0.00000 0.00000 0.00000 2.54527 R14 2.53648 -0.00000 0.00000 -0.00000 -0.00000 2.53648 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 0.00000 0.00000 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 2.96816 -0.00000 0.00000 -0.00000 -0.00000 2.96816 R22 2.80833 0.00000 -0.00000 0.00000 0.00000 2.80833 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 2.62670 R26 2.04579 0.00000 -0.00000 0.00000 0.00000 2.04579 R27 2.64246 -0.00000 0.00000 -0.00000 -0.00000 2.64246 R28 2.62420 0.00000 -0.00000 0.00000 0.00000 2.62420 R29 2.05904 0.00000 -0.00000 0.00000 0.00000 2.05904 R30 2.59130 0.00000 0.00000 0.00000 0.00000 2.59130 R31 2.61180 0.00000 0.00000 -0.00000 -0.00000 2.61180 R32 2.04862 0.00000 -0.00000 0.00000 0.00000 2.04862 R33 2.66260 0.00000 -0.00000 0.00000 0.00000 2.66260 R34 2.04247 0.00000 -0.00000 0.00000 0.00000 2.04247 R35 2.78839 -0.00000 0.00000 -0.00000 -0.00000 2.78839 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 1.90966 -0.00000 0.00000 -0.00000 -0.00000 1.90966 A3 1.78924 0.00000 -0.00000 -0.00000 -0.00000 1.78924 A4 1.78549 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 2.11333 A7 2.25802 0.00000 -0.00000 0.00000 0.00000 2.25802 A8 1.96367 -0.00000 -0.00000 0.00000 0.00000 1.96367 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 2.12174 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 -0.00000 -0.00000 2.14130 A15 1.96608 -0.00000 -0.00000 -0.00000 -0.00000 1.96608 A16 1.87672 -0.00000 0.00000 -0.00000 -0.00000 1.87672 A17 1.90431 0.00000 -0.00000 0.00000 0.00000 1.90432 A18 1.91815 -0.00000 0.00000 -0.00000 -0.00000 1.91815 A19 1.88414 0.00000 -0.00000 0.00000 0.00000 1.88414 A20 1.91424 -0.00000 -0.00000 0.00000 0.00000 1.91424 A21 1.83067 0.00000 -0.00000 0.00000 0.00000 1.83067 A22 1.95405 -0.00000 0.00000 -0.00000 -0.00000 1.95405 A23 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0.05837 D59 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D60 -0.04556 -0.00000 -0.00000 0.00000 0.00000 -0.04556 D61 0.05053 0.00000 0.00000 -0.00000 -0.00000 0.05053 D62 -3.13752 0.00000 -0.00000 0.00000 0.00000 -3.13752 D63 -3.11542 0.00000 0.00000 -0.00000 -0.00000 -3.11542 D64 0.07331 0.00000 0.00000 -0.00000 -0.00000 0.07331 D65 0.07329 -0.00000 0.00000 -0.00000 -0.00000 0.07329 D66 -3.02116 -0.00000 0.00000 -0.00000 -0.00000 -3.02116 D67 -0.03429 0.00000 -0.00000 0.00000 0.00000 -0.03429 D68 3.05789 0.00000 -0.00000 0.00000 0.00000 3.05789 D69 3.07057 -0.00000 0.00000 -0.00000 -0.00000 3.07057 D70 -0.03123 -0.00000 -0.00000 -0.00000 -0.00000 -0.03123 D71 0.06481 -0.00000 0.00000 -0.00000 -0.00000 0.06480 D72 -3.12964 -0.00000 0.00000 -0.00000 -0.00000 -3.12964 D73 -3.07518 -0.00000 0.00000 -0.00000 -0.00000 -3.07518 D74 0.01356 -0.00000 0.00000 -0.00000 -0.00000 0.01356 D75 0.00378 0.00000 -0.00000 0.00000 0.00000 0.00378 D76 3.13672 0.00000 -0.00000 0.00000 0.00000 3.13672 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0.00000 -0.00000 0.00000 0.00000 -0.00087 D96 3.14108 0.00000 -0.00000 0.00000 0.00000 3.14108 D97 3.13938 -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 -0.00029 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 0.000062 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.202880D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176687 5.334113 7.729667 2 9 0 -0.350232 7.448847 1.367149 3 9 0 2.902102 10.173455 4.808731 4 8 0 2.670611 5.922649 5.014239 5 1 0 1.722392 5.726678 4.969566 6 7 0 5.256571 6.050122 1.667674 7 7 0 4.960327 8.130422 2.528377 8 7 0 4.756776 7.180519 3.485723 9 7 0 1.853439 7.720869 8.754258 10 7 0 -0.050917 9.151664 15.999479 11 6 0 5.256023 7.399791 1.464393 12 6 0 4.935169 5.952679 2.948979 13 6 0 4.376920 7.547797 4.835841 14 6 0 2.858116 7.325570 5.114052 15 6 0 1.977219 8.111072 4.077689 16 6 0 1.169407 7.414358 3.168651 17 6 0 0.428552 8.136947 2.240712 18 6 0 0.421771 9.535102 2.219566 19 6 0 1.247677 10.223557 3.098377 20 6 0 2.010420 9.506295 3.983877 21 6 0 2.502278 7.840480 6.461921 22 6 0 2.169711 7.117855 7.592157 23 6 0 1.760459 5.492726 9.363433 24 6 0 1.630341 6.842887 9.744713 25 6 0 1.271649 7.317443 11.095045 26 6 0 1.089217 6.424428 12.164655 27 6 0 0.749197 6.891366 13.427716 28 6 0 0.586037 8.270405 13.641433 29 6 0 0.767975 9.172694 12.578731 30 6 0 1.107478 8.695578 11.320536 31 6 0 0.234680 8.756465 14.942666 32 1 0 5.485485 7.855365 0.510743 33 1 0 4.821708 5.044085 3.521123 34 1 0 1.137525 6.332839 3.132671 35 1 0 -0.267741 10.037161 1.541528 36 1 0 2.501597 8.917420 6.586177 37 1 0 1.622187 4.614117 9.977535 38 1 0 1.214221 5.357041 12.023987 39 1 0 0.610967 6.195770 14.247455 40 1 0 0.642409 10.236708 12.744390 41 1 0 1.248214 9.386067 10.497892 42 1 0 4.628704 8.596348 4.973012 43 1 0 4.941674 6.938243 5.544477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165127 0.000000 3 F 5.698888 5.463118 0.000000 4 O 2.822035 4.975544 4.262062 0.000000 5 H 2.824649 4.498783 4.603413 0.969288 0.000000 6 N 6.837113 5.786449 5.693123 4.231186 4.847425 7 N 6.528507 5.478598 3.689213 4.036901 4.713980 8 N 5.298786 5.535511 3.761361 2.875879 3.677353 9 N 2.617419 7.713594 4.762567 4.229551 4.279937 10 N 9.376871 14.734119 11.618830 11.768974 11.684782 11 C 7.280315 5.607313 4.941534 4.633326 5.250913 12 C 5.553992 5.716308 5.040535 3.065033 3.802077 13 C 4.256248 5.864093 3.011628 2.363138 3.221937 14 C 3.357333 4.934367 2.864543 1.418911 1.966520 15 C 4.592192 3.633538 2.375553 2.479337 2.558460 16 C 5.113208 2.357096 3.647563 2.808025 2.529299 17 C 6.406284 1.357608 4.106158 4.197904 3.863944 18 C 7.147674 2.382240 3.641883 5.090903 4.874240 19 C 6.798424 3.639983 2.380114 4.918646 4.893733 20 C 5.609428 4.080813 1.385851 3.786821 3.916637 21 C 2.827554 5.852085 2.887156 2.408774 2.702499 22 C 1.789048 6.723867 4.197684 2.885321 3.002241 23 C 1.693398 8.498351 6.630074 4.464157 4.400255 24 C 2.575909 8.629799 6.088840 4.930150 4.904735 25 C 4.009795 9.863048 7.094569 6.393648 6.344698 26 C 4.694731 10.941096 8.452891 7.340371 7.256519 27 C 6.077049 12.123399 9.470691 8.684286 8.593247 28 C 6.789768 12.337325 9.327506 9.180734 9.108409 29 C 6.342917 11.398316 8.119662 8.450109 8.407457 30 C 5.033587 10.136527 6.914362 7.064128 7.037564 31 C 8.216523 13.650884 10.574480 10.608390 10.528799 32 H 8.331729 5.912215 5.524501 5.651582 6.210739 33 H 4.979166 6.096840 5.626123 2.761972 3.488507 34 H 4.817643 2.564363 4.546784 2.461485 2.020814 35 H 8.147819 2.595493 4.554240 6.133747 5.855967 36 H 3.775344 6.126001 2.212994 3.386474 3.660796 37 H 2.424619 9.277115 7.698113 5.238869 5.131041 38 H 4.400915 10.972300 8.837799 7.181751 7.082353 39 H 6.758365 12.976763 10.495751 9.464090 9.355989 40 H 7.178921 11.755812 8.251357 9.081847 9.052879 41 H 4.994343 9.469863 5.976777 6.639949 6.646680 42 H 4.924805 6.253704 2.344230 3.314286 4.084319 43 H 3.872137 6.761291 3.894583 2.543681 3.487433 6 7 8 9 10 6 N 0.000000 7 N 2.270731 0.000000 8 N 2.198384 1.363914 0.000000 9 N 8.036938 6.970084 6.039768 0.000000 10 N 15.594538 14.409236 13.549665 7.626728 0.000000 11 C 1.364892 1.324130 2.093586 8.051260 15.572456 12 C 1.324589 2.218130 1.351854 6.806234 14.332136 13 C 3.613046 2.450348 1.449829 4.663893 12.116309 14 C 4.388265 3.428234 2.505475 3.796938 11.414448 15 C 4.561780 3.361499 2.990366 4.694451 12.137761 16 C 4.562782 3.910725 3.608937 5.635677 13.005290 17 C 5.290840 4.540900 4.604164 6.680546 13.804463 18 C 5.985396 4.760985 5.093082 6.931328 13.793348 19 C 5.961183 4.299986 4.660889 6.214449 13.010524 20 C 5.277066 3.565593 3.633161 5.095971 12.196293 21 C 5.811739 4.647455 3.791578 2.385395 9.960072 22 C 6.765224 5.869812 4.853826 1.346898 8.930321 23 C 8.471021 7.994659 6.809848 2.311787 7.791407 24 C 8.889127 8.051215 7.004538 1.342247 6.875985 25 C 10.313148 9.362428 8.370581 2.445509 5.400651 26 C 11.300158 10.523962 9.452329 3.727681 4.841859 27 C 12.622309 11.750083 10.723223 4.873257 3.516119 28 C 13.042793 11.943786 11.032740 5.078659 2.596673 29 C 12.204471 10.939459 10.127294 4.232331 3.517463 30 C 10.834720 9.615919 8.774798 2.844697 4.841735 31 C 14.448844 13.298054 12.417508 6.479910 1.163874 32 H 2.156338 2.102925 3.136389 9.009183 16.499487 33 H 2.153251 3.245033 2.137714 6.584945 14.011569 34 H 4.380946 4.267352 3.733924 5.834501 13.225465 35 H 6.813987 5.651745 6.098038 7.866898 14.486665 36 H 6.324789 4.809414 4.208975 2.559768 9.756047 37 H 9.182845 8.888055 7.652169 3.346908 7.723498 38 H 11.138859 10.577881 9.422140 4.085023 5.639528 39 H 13.410956 12.648976 11.574642 5.834799 3.499284 40 H 12.708723 11.289277 10.582591 4.870030 3.500518 41 H 10.255154 8.880855 8.145241 2.485848 5.657751 42 H 4.219329 2.510637 2.057426 4.771413 11.991256 43 H 3.989676 3.243223 2.081190 4.522433 11.795435 11 12 13 14 15 11 C 0.000000 12 C 2.097873 0.000000 13 C 3.487318 2.533040 0.000000 14 C 4.367547 3.299473 1.559985 0.000000 15 C 4.252739 3.831725 2.578883 1.570681 0.000000 16 C 4.427768 4.045457 3.617384 2.577636 1.401543 17 C 4.944749 5.057891 4.761450 3.849311 2.402816 18 C 5.338523 5.808318 5.141740 4.381308 2.810677 19 C 5.168209 5.644494 4.468852 3.880050 2.440056 20 C 4.617261 4.717346 3.187770 2.598354 1.398767 21 C 5.722988 4.671564 2.498816 1.486104 2.456312 22 C 6.866898 5.528517 3.557232 2.580320 3.657187 23 C 8.845942 7.171859 5.618565 4.756197 5.902695 24 C 9.056457 7.608966 5.669005 4.814919 5.817541 25 C 10.422641 9.035615 6.990951 6.187828 7.097250 26 C 11.524288 9.997129 8.110639 7.324758 8.308570 27 C 12.794181 11.322872 9.349416 8.587962 9.508876 28 C 13.070846 11.773503 9.614125 8.875319 9.665711 29 C 12.116693 10.975706 8.695810 7.968814 8.651995 30 C 10.771863 9.605087 7.352409 6.592580 7.318260 31 C 14.447086 13.183488 10.989401 10.272854 11.022735 32 H 1.081503 3.141346 4.475487 5.326743 5.009632 33 H 3.157232 1.079707 2.862673 3.405626 4.219869 34 H 4.569854 3.821043 3.856241 2.805677 2.181802 35 H 6.121572 6.762705 6.214685 5.466867 3.896380 36 H 6.010219 5.285941 2.907986 2.197327 2.686574 37 H 9.666350 7.884681 6.529322 5.703768 6.867527 38 H 11.489735 9.826292 8.153006 7.370529 8.444555 39 H 13.654043 12.100140 10.226869 9.473394 10.438351 40 H 12.512868 11.520885 9.149971 8.462042 9.022846 41 H 10.080273 9.075675 6.725091 5.985245 6.586050 42 H 3.759745 3.343593 1.087046 2.183976 2.840329 43 H 4.118121 2.776326 1.092093 2.162522 3.509272 16 17 18 19 20 16 C 0.000000 17 C 1.389990 0.000000 18 C 2.440754 1.398331 0.000000 19 C 2.811168 2.400102 1.388668 0.000000 20 C 2.397519 2.723241 2.374327 1.371259 0.000000 21 C 3.578233 4.712413 5.019744 4.308887 3.026147 22 C 4.544879 5.719103 6.145170 5.539819 4.330092 23 C 6.512859 7.713561 8.316713 7.867314 6.716460 24 C 6.616920 7.709015 8.083100 7.466535 6.358100 25 C 7.927645 8.932055 9.187732 8.508394 7.477002 26 C 9.050662 10.092267 10.441579 9.831373 8.790429 27 C 10.280978 11.260698 11.520381 10.864954 9.880011 28 C 10.523892 11.402589 11.492845 10.742840 9.839953 29 C 9.581362 10.395316 10.371282 9.550473 8.690596 30 C 8.252187 9.122292 9.165296 8.364107 7.436338 31 C 11.887069 12.718530 12.748276 11.977717 11.127019 32 H 5.087975 5.352069 5.602034 5.501199 5.183078 33 H 4.368264 5.523140 6.420493 6.307086 5.294223 34 H 1.082587 2.133785 3.405958 3.892428 3.399606 35 H 3.404706 2.141144 1.089599 2.180599 3.381850 36 H 3.964015 4.877470 4.875910 3.929766 2.712931 37 H 7.376127 8.584493 9.265159 8.884193 7.746487 38 H 9.091289 10.200864 10.686947 10.166150 9.082599 39 H 11.159602 12.164017 12.484272 11.871412 10.874699 40 H 9.996908 10.713635 10.550491 9.664994 8.896715 41 H 7.590232 8.391255 8.320811 7.446758 6.559557 42 H 4.076709 5.031678 5.114784 4.194450 2.943094 43 H 4.483440 5.720142 6.182899 5.515642 4.197930 21 22 23 24 25 21 C 0.000000 22 C 1.382107 0.000000 23 C 3.805393 2.438431 0.000000 24 C 3.540083 2.236074 1.408985 0.000000 25 C 4.822224 3.621681 2.562617 1.475553 0.000000 26 C 6.043437 4.749321 3.027455 2.514765 1.405285 27 C 7.245440 6.010233 4.415568 3.787251 2.428138 28 C 7.443266 6.358470 5.234123 4.279346 2.803978 29 C 6.495996 5.572535 4.986515 3.768731 2.428368 30 C 5.126676 4.185494 3.809842 2.487784 1.406078 31 C 8.826328 7.775563 6.641373 5.712124 4.236777 32 H 6.657046 7.853960 9.890803 10.057507 11.404964 33 H 4.674171 5.282701 6.610984 7.221744 8.668066 34 H 3.901210 4.644209 6.317930 6.649972 8.024141 35 H 6.058769 7.146582 9.270797 9.005462 10.051680 36 H 1.084085 2.088200 4.471125 3.878031 4.939897 37 H 4.852166 3.501216 1.080831 2.240912 2.946129 38 H 6.226005 4.863594 2.719437 2.752450 2.170117 39 H 8.179039 6.897312 5.066485 4.661820 3.410622 40 H 6.976421 6.213325 5.931802 4.635957 3.411509 41 H 4.500064 3.799636 4.087480 2.679751 2.153218 42 H 2.703678 3.884908 6.093857 5.902029 7.098218 43 H 2.757968 3.450947 5.176299 5.349393 6.664959 26 27 28 29 30 26 C 0.000000 27 C 1.388872 0.000000 28 C 2.416959 1.405006 0.000000 29 C 2.797789 2.434253 1.405903 0.000000 30 C 2.423013 2.797097 2.416451 1.387788 0.000000 31 C 3.726389 2.457315 1.432799 2.458829 3.726300 32 H 12.537481 13.791660 14.021122 13.024077 11.692926 33 H 9.515645 10.869148 11.435503 10.747950 9.378686 34 H 9.032578 10.317495 10.700111 9.870633 8.522006 35 H 11.302390 12.337409 12.257980 11.119346 9.965946 36 H 6.271303 7.347275 7.339253 6.243501 4.940337 37 H 2.888734 4.225130 5.278844 5.317568 4.327460 38 H 1.083849 2.130928 3.390934 3.881506 3.413512 39 H 2.149200 1.083944 2.161480 3.416339 3.881033 40 H 3.881908 3.416087 2.161993 1.084129 2.149123 41 H 3.402159 3.880260 3.400740 2.146171 1.083202 42 H 8.304513 9.457249 9.570315 8.548939 7.259473 43 H 7.676731 8.928859 9.290152 8.478990 7.152073 31 32 33 34 35 31 C 0.000000 32 H 15.383866 0.000000 33 H 12.855903 4.172084 0.000000 34 H 12.089875 5.300693 3.922371 0.000000 35 H 13.471567 6.238778 7.399466 4.269486 0.000000 36 H 8.660007 6.851456 5.457124 4.524098 5.862725 37 H 6.613377 10.726178 7.218522 7.073971 10.205266 38 H 4.586313 12.531564 9.241786 8.945031 11.575046 39 H 2.679938 14.670120 11.580627 11.128094 13.302970 40 H 2.681376 13.371174 11.379742 10.386072 11.241544 41 H 4.602138 10.956306 8.960913 7.973765 9.107058 42 H 10.896196 4.603799 3.842369 4.549578 6.150301 43 H 10.667131 5.145417 2.774200 4.544764 7.263946 36 37 38 39 40 36 H 0.000000 37 H 5.549151 0.000000 38 H 6.625965 2.215026 0.000000 39 H 8.347277 4.664377 2.451773 0.000000 40 H 6.566634 6.342633 4.965592 4.311540 0.000000 41 H 4.134260 4.814783 4.308500 4.964203 2.477367 42 H 2.688862 7.067005 8.477503 10.388469 8.886825 43 H 3.310024 6.006043 7.640560 9.749263 9.011233 41 42 43 41 H 0.000000 42 H 6.525003 0.000000 43 H 6.646037 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): 0.3099662 0.0578090 0.0546211 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 2787.7257108439 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-59935.chk" B after Tr= 0.000005 -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 3.55D-15 for 1788. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2357 1870. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1788. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 944 575. Error on total polarization charges = 0.01041 SCF Done: E(RB3LYP) = -1754.75209946 A.U. after 2 cycles NFock= 2 Conv=0.93D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001141 -0.000000156 -0.000000289 2 9 -0.000000631 0.000002300 0.000000182 3 9 0.000001171 0.000000077 0.000000481 4 8 -0.000001106 0.000000145 -0.000000436 5 1 -0.000001045 0.000000602 -0.000000352 6 7 -0.000001425 -0.000000559 -0.000000966 7 7 -0.000000040 -0.000000924 0.000000126 8 7 -0.000000738 -0.000000474 -0.000000440 9 7 0.000000228 -0.000000394 0.000000051 10 7 0.000001677 -0.000000590 0.000000539 11 6 -0.000000588 -0.000000521 -0.000000426 12 6 -0.000000999 -0.000000471 -0.000000145 13 6 -0.000000224 -0.000000741 -0.000000410 14 6 -0.000000273 -0.000000047 0.000000065 15 6 -0.000000034 0.000000488 0.000000138 16 6 -0.000000411 0.000001286 0.000000098 17 6 -0.000000194 0.000001588 0.000000305 18 6 0.000000342 0.000001462 0.000000374 19 6 0.000001003 0.000002149 0.000000594 20 6 0.000000792 0.000000174 0.000000500 21 6 0.000000019 -0.000000116 0.000000143 22 6 -0.000000119 0.000000002 -0.000000121 23 6 -0.000000767 -0.000000215 -0.000000396 24 6 -0.000000085 -0.000000168 -0.000000289 25 6 0.000000262 -0.000000358 0.000000053 26 6 -0.000000067 -0.000000442 -0.000000163 27 6 0.000000279 -0.000000578 0.000000031 28 6 0.000000997 -0.000000469 0.000000306 29 6 0.000001368 -0.000000329 0.000000389 30 6 0.000001000 -0.000000336 0.000000306 31 6 0.000001380 -0.000000557 0.000000383 32 1 -0.000000506 -0.000000491 -0.000000275 33 1 -0.000001610 -0.000000789 -0.000000717 34 1 -0.000001000 0.000001272 -0.000000115 35 1 0.000000724 0.000002303 0.000000684 36 1 0.000000654 -0.000000202 0.000000198 37 1 -0.000001208 -0.000000250 -0.000000554 38 1 -0.000000648 -0.000000463 -0.000000318 39 1 0.000000003 -0.000000593 -0.000000121 40 1 0.000001917 -0.000000340 0.000000653 41 1 0.000001260 -0.000000229 0.000000454 42 1 0.000000340 -0.000000947 -0.000000075 43 1 -0.000000556 -0.000001101 -0.000000443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002303 RMS 0.000000746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000508 RMS 0.000000082 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= 2.77D-11 DEPred=-2.20D-12 R=-1.26D+01 Trust test=-1.26D+01 RLast= 3.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00031 0.00288 0.00317 0.00646 0.00910 Eigenvalues --- 0.01194 0.01453 0.01502 0.01593 0.01733 Eigenvalues --- 0.01757 0.01790 0.01951 0.01972 0.02016 Eigenvalues --- 0.02019 0.02069 0.02083 0.02088 0.02127 Eigenvalues --- 0.02132 0.02148 0.02160 0.02167 0.02246 Eigenvalues --- 0.02308 0.02325 0.02411 0.02424 0.02431 Eigenvalues --- 0.02536 0.03781 0.04196 0.04752 0.05107 Eigenvalues --- 0.05436 0.06442 0.06649 0.07101 0.07399 Eigenvalues --- 0.07815 0.08263 0.09386 0.12048 0.12776 Eigenvalues --- 0.13512 0.15182 0.15812 0.15966 0.15986 Eigenvalues --- 0.15999 0.16004 0.16008 0.16059 0.16122 Eigenvalues --- 0.16255 0.17579 0.18756 0.19649 0.22032 Eigenvalues --- 0.22410 0.22917 0.22991 0.23278 0.23783 Eigenvalues --- 0.23882 0.24058 0.24243 0.24593 0.24968 Eigenvalues --- 0.24998 0.25095 0.25248 0.25710 0.25811 Eigenvalues --- 0.26594 0.28380 0.31042 0.33228 0.33517 Eigenvalues --- 0.34386 0.34682 0.34794 0.35040 0.35292 Eigenvalues --- 0.35383 0.35405 0.35433 0.35552 0.35652 Eigenvalues --- 0.35912 0.35974 0.36253 0.36579 0.38092 Eigenvalues --- 0.39355 0.39535 0.40164 0.41451 0.41725 Eigenvalues --- 0.41953 0.42538 0.44021 0.44759 0.44946 Eigenvalues --- 0.45451 0.45980 0.46154 0.46214 0.47476 Eigenvalues --- 0.48210 0.49292 0.50493 0.50608 0.51205 Eigenvalues --- 0.51948 0.52937 0.53384 0.54338 0.55379 Eigenvalues --- 0.58848 0.65305 1.25361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-5.57508013D-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= 3.08208280D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002137 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 3.38081 -0.00000 0.00000 -0.00000 -0.00000 3.38081 R2 3.20006 -0.00000 0.00000 -0.00000 -0.00000 3.20006 R3 2.56551 0.00000 0.00000 0.00000 0.00000 2.56551 R4 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R5 1.83169 -0.00000 0.00000 -0.00000 -0.00000 1.83169 R6 2.68135 -0.00000 0.00000 -0.00000 -0.00000 2.68135 R7 2.57927 -0.00000 0.00000 -0.00000 -0.00000 2.57927 R8 2.50311 0.00000 0.00000 0.00000 0.00000 2.50311 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 2.55463 -0.00000 0.00000 -0.00000 -0.00000 2.55463 R12 2.73978 -0.00000 0.00000 -0.00000 -0.00000 2.73978 R13 2.54527 -0.00000 0.00000 0.00000 0.00000 2.54527 R14 2.53648 -0.00000 0.00000 -0.00000 -0.00000 2.53648 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 0.00000 0.00000 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 2.96816 -0.00000 0.00000 -0.00000 -0.00000 2.96816 R22 2.80833 -0.00000 0.00000 -0.00000 -0.00000 2.80833 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 2.62670 R26 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R27 2.64246 0.00000 0.00000 0.00000 0.00000 2.64246 R28 2.62420 0.00000 0.00000 0.00000 0.00000 2.62420 R29 2.05904 0.00000 0.00000 0.00000 0.00000 2.05904 R30 2.59130 0.00000 0.00000 0.00000 0.00000 2.59131 R31 2.61180 -0.00000 0.00000 -0.00000 -0.00000 2.61180 R32 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R33 2.66260 -0.00000 0.00000 0.00000 0.00000 2.66260 R34 2.04247 -0.00000 0.00000 -0.00000 -0.00000 2.04247 R35 2.78839 -0.00000 0.00000 0.00000 0.00000 2.78839 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 1.90966 0.00000 0.00000 0.00000 0.00000 1.90966 A3 1.78924 -0.00000 0.00000 -0.00000 -0.00000 1.78924 A4 1.78549 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 2.11333 A7 2.25802 -0.00000 0.00000 -0.00000 -0.00000 2.25802 A8 1.96367 0.00000 0.00000 0.00000 0.00000 1.96367 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 2.12174 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 0.00000 0.00000 2.14130 A15 1.96608 0.00000 0.00000 0.00000 0.00000 1.96608 A16 1.87672 0.00000 0.00000 0.00000 0.00000 1.87672 A17 1.90432 -0.00000 0.00000 -0.00000 -0.00000 1.90431 A18 1.91815 0.00000 0.00000 0.00000 0.00000 1.91815 A19 1.88414 -0.00000 0.00000 -0.00000 -0.00000 1.88414 A20 1.91424 0.00000 0.00000 0.00000 0.00000 1.91424 A21 1.83067 -0.00000 0.00000 -0.00000 -0.00000 1.83067 A22 1.95405 0.00000 0.00000 0.00000 0.00000 1.95405 A23 1.95491 0.00000 0.00000 0.00000 0.00000 1.95491 A24 1.93598 0.00000 0.00000 0.00000 0.00000 1.93598 A25 1.92359 0.00000 0.00000 0.00000 0.00000 1.92359 A26 1.86594 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0.00000 0.00000 0.00000 2.09442 A64 2.09430 -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 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A68 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A69 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A70 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A71 2.08039 -0.00000 0.00000 0.00000 0.00000 2.08039 A72 2.09575 -0.00000 0.00000 -0.00000 -0.00000 2.09575 A73 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 A74 3.14138 0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00681 -0.00000 0.00000 -0.00000 -0.00000 -0.00681 D2 3.08624 0.00000 0.00000 0.00000 0.00000 3.08624 D3 0.00169 0.00000 0.00000 0.00000 0.00000 0.00170 D4 3.13770 -0.00000 0.00000 0.00000 0.00000 3.13770 D5 -2.91227 0.00000 0.00000 0.00001 0.00001 -2.91227 D6 -0.81136 0.00000 0.00000 0.00001 0.00001 -0.81135 D7 1.28447 -0.00000 0.00000 0.00000 0.00000 1.28448 D8 0.00206 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0.00000 0.00000 0.00000 0.01026 D27 -3.08491 -0.00000 0.00000 -0.00000 -0.00000 -3.08491 D28 -0.00914 0.00000 0.00000 0.00000 0.00000 -0.00913 D29 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D30 1.13029 -0.00000 0.00000 -0.00002 -0.00002 1.13027 D31 -0.98257 -0.00000 0.00000 -0.00002 -0.00002 -0.98259 D32 -3.04563 -0.00000 0.00000 -0.00002 -0.00002 -3.04564 D33 -3.06066 -0.00000 0.00000 -0.00001 -0.00001 -3.06067 D34 1.10967 -0.00000 0.00000 -0.00001 -0.00001 1.10965 D35 -0.95339 0.00000 0.00000 -0.00001 -0.00001 -0.95341 D36 -0.97346 -0.00000 0.00000 -0.00001 -0.00001 -0.97348 D37 -3.08632 -0.00000 0.00000 -0.00001 -0.00001 -3.08634 D38 1.13381 0.00000 0.00000 -0.00001 -0.00001 1.13379 D39 -0.03738 0.00000 0.00000 0.00000 0.00000 -0.03738 D40 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D41 2.00105 -0.00000 0.00000 0.00000 0.00000 2.00105 D42 -1.09004 -0.00000 0.00000 0.00000 0.00000 -1.09004 D43 -2.18443 0.00000 0.00000 0.00000 0.00000 -2.18443 D44 1.00766 0.00000 0.00000 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0.00000 0.00000 -3.13752 D63 -3.11542 0.00000 0.00000 0.00000 0.00000 -3.11542 D64 0.07331 -0.00000 0.00000 -0.00000 -0.00000 0.07331 D65 0.07329 0.00000 0.00000 -0.00000 -0.00000 0.07329 D66 -3.02116 -0.00000 0.00000 -0.00000 -0.00000 -3.02116 D67 -0.03429 0.00000 0.00000 0.00000 0.00000 -0.03429 D68 3.05789 0.00000 0.00000 0.00000 0.00000 3.05789 D69 3.07057 0.00000 0.00000 0.00000 0.00000 3.07057 D70 -0.03123 -0.00000 0.00000 -0.00000 -0.00000 -0.03123 D71 0.06480 0.00000 0.00000 0.00000 0.00000 0.06481 D72 -3.12964 0.00000 0.00000 0.00001 0.00001 -3.12963 D73 -3.07518 -0.00000 0.00000 0.00000 0.00000 -3.07518 D74 0.01356 0.00000 0.00000 0.00000 0.00000 0.01357 D75 0.00378 -0.00000 0.00000 -0.00000 -0.00000 0.00378 D76 3.13672 -0.00000 0.00000 -0.00000 -0.00000 3.13672 D77 -3.13170 0.00000 0.00000 -0.00000 -0.00000 -3.13170 D78 0.00125 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D79 -3.09279 -0.00000 0.00000 -0.00003 -0.00003 -3.09281 D80 0.04895 -0.00000 0.00000 -0.00002 -0.00002 0.04893 D81 0.05794 -0.00000 0.00000 -0.00003 -0.00003 0.05791 D82 -3.08351 -0.00000 0.00000 -0.00002 -0.00002 -3.08353 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 -3.13542 -0.00000 0.00000 -0.00000 -0.00000 -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 3.13687 0.00000 0.00000 0.00000 0.00000 3.13687 D94 -0.00337 0.00000 0.00000 0.00000 0.00000 -0.00337 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 3.13938 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 -0.00029 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.529441D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176705 5.334117 7.729665 2 9 0 -0.350249 7.448846 1.367168 3 9 0 2.902096 10.173463 4.808733 4 8 0 2.670625 5.922657 5.014236 5 1 0 1.722408 5.726681 4.969561 6 7 0 5.256579 6.050099 1.667686 7 7 0 4.960317 8.130409 2.528358 8 7 0 4.756781 7.180519 3.485719 9 7 0 1.853446 7.720871 8.754256 10 7 0 -0.050937 9.151658 15.999471 11 6 0 5.256014 7.399764 1.464384 12 6 0 4.935189 5.952673 2.948995 13 6 0 4.376926 7.547813 4.835833 14 6 0 2.858124 7.325578 5.114050 15 6 0 1.977218 8.111078 4.077693 16 6 0 1.169403 7.414361 3.168659 17 6 0 0.428538 8.136949 2.240727 18 6 0 0.421751 9.535104 2.219583 19 6 0 1.247660 10.223563 3.098389 20 6 0 2.010412 9.506301 3.983883 21 6 0 2.502288 7.840485 6.461921 22 6 0 2.169723 7.117858 7.592156 23 6 0 1.760476 5.492728 9.363430 24 6 0 1.630349 6.842888 9.744710 25 6 0 1.271652 7.317442 11.095041 26 6 0 1.089191 6.424424 12.164644 27 6 0 0.749165 6.891361 13.427704 28 6 0 0.586028 8.270401 13.641427 29 6 0 0.767994 9.172694 12.578732 30 6 0 1.107503 8.695579 11.320539 31 6 0 0.234665 8.756460 14.942659 32 1 0 5.485464 7.855326 0.510725 33 1 0 4.821743 5.044086 3.521154 34 1 0 1.137524 6.332842 3.132677 35 1 0 -0.267768 10.037161 1.541550 36 1 0 2.501603 8.917425 6.586178 37 1 0 1.622209 4.614117 9.977532 38 1 0 1.214176 5.357036 12.023971 39 1 0 0.610913 6.195762 14.247437 40 1 0 0.642446 10.236709 12.744397 41 1 0 1.248260 9.386070 10.497900 42 1 0 4.628703 8.596367 4.972990 43 1 0 4.941685 6.938272 5.544475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165120 0.000000 3 F 5.698887 5.463118 0.000000 4 O 2.822037 4.975544 4.262061 0.000000 5 H 2.824653 4.498777 4.603412 0.969288 0.000000 6 N 6.837093 5.786478 5.693145 4.231170 4.847406 7 N 6.528502 5.478595 3.689235 4.036886 4.713962 8 N 5.298780 5.535523 3.761374 2.875870 3.677343 9 N 2.617418 7.713581 4.762566 4.229552 4.279939 10 N 9.376871 14.734092 11.618826 11.768974 11.684782 11 C 7.280301 5.607321 4.941559 4.633307 5.250890 12 C 5.553976 5.716342 5.040552 3.065024 3.802068 13 C 4.256252 5.864095 3.011627 2.363138 3.221936 14 C 3.357334 4.934367 2.864542 1.418910 1.966520 15 C 4.592190 3.633538 2.375553 2.479337 2.558457 16 C 5.113203 2.357096 3.647562 2.808025 2.529293 17 C 6.406278 1.357609 4.106158 4.197903 3.863939 18 C 7.147668 2.382240 3.641883 5.090903 4.874236 19 C 6.798421 3.639985 2.380114 4.918647 4.893732 20 C 5.609426 4.080813 1.385851 3.786821 3.916635 21 C 2.827554 5.852081 2.887155 2.408774 2.702502 22 C 1.789047 6.723859 4.197683 2.885321 3.002243 23 C 1.693397 8.498339 6.630072 4.464158 4.400258 24 C 2.575908 8.629784 6.088838 4.930151 4.904737 25 C 4.009795 9.863029 7.094567 6.393649 6.344699 26 C 4.694731 10.941066 8.452891 7.340371 7.256517 27 C 6.077049 12.123367 9.470690 8.684287 8.593245 28 C 6.789768 12.337301 9.327503 9.180734 9.108410 29 C 6.342917 11.398302 8.119657 8.450110 8.407461 30 C 5.033587 10.136517 6.914357 7.064128 7.037569 31 C 8.216523 13.650859 10.574477 10.608390 10.528800 32 H 8.331715 5.912213 5.524529 5.651561 6.210712 33 H 4.979147 6.096887 5.626137 2.761972 3.488509 34 H 4.817639 2.564363 4.546784 2.461486 2.020807 35 H 8.147812 2.595493 4.554240 6.133746 5.855962 36 H 3.775343 6.125998 2.212994 3.386474 3.660798 37 H 2.424618 9.277103 7.698112 5.238870 5.131044 38 H 4.400916 10.972263 8.837801 7.181752 7.082347 39 H 6.758365 12.976725 10.495750 9.464091 9.355984 40 H 7.178921 11.755805 8.251350 9.081847 9.052886 41 H 4.994343 9.469864 5.976770 6.639949 6.646689 42 H 4.924817 6.253696 2.344224 3.314286 4.084319 43 H 3.872142 6.761298 3.894574 2.543686 3.487438 6 7 8 9 10 6 N 0.000000 7 N 2.270731 0.000000 8 N 2.198385 1.363913 0.000000 9 N 8.036932 6.970092 6.039769 0.000000 10 N 15.594534 14.409251 13.549669 7.626728 0.000000 11 C 1.364892 1.324130 2.093586 8.051262 15.572464 12 C 1.324589 2.218130 1.351854 6.806227 14.332128 13 C 3.613045 2.450348 1.449828 4.663897 12.116316 14 C 4.388264 3.428231 2.505474 3.796938 11.414447 15 C 4.561796 3.361502 2.990375 4.694446 12.137752 16 C 4.562800 3.910721 3.608946 5.635668 13.005275 17 C 5.290869 4.540902 4.604178 6.680534 13.804440 18 C 5.985434 4.760997 5.093099 6.931316 13.793324 19 C 5.961220 4.300006 4.660909 6.214441 13.010506 20 C 5.277093 3.565610 3.633177 5.095965 12.196282 21 C 5.811737 4.647459 3.791579 2.385394 9.960071 22 C 6.765215 5.869814 4.853825 1.346898 8.930321 23 C 8.471003 7.994659 6.809844 2.311787 7.791407 24 C 8.889116 8.051220 7.004537 1.342247 6.875986 25 C 10.313139 9.362437 8.370582 2.445509 5.400651 26 C 11.300150 10.523974 9.452335 3.727682 4.841859 27 C 12.622303 11.750097 10.723229 4.873257 3.516119 28 C 13.042786 11.943798 11.032743 5.078659 2.596673 29 C 12.204464 10.939468 10.127293 4.232330 3.517463 30 C 10.834712 9.615926 8.774795 2.844696 4.841735 31 C 14.448839 13.298068 12.417512 6.479910 1.163874 32 H 2.156338 2.102925 3.136389 9.009186 16.499499 33 H 2.153251 3.245033 2.137714 6.584931 14.011551 34 H 4.380954 4.267340 3.733927 5.834493 13.225451 35 H 6.814028 5.651757 6.098056 7.866885 14.486636 36 H 6.324794 4.809426 4.208980 2.559768 9.756045 37 H 9.182822 8.888052 7.652162 3.346908 7.723500 38 H 11.138851 10.577894 9.422149 4.085024 5.639528 39 H 13.410950 12.648992 11.574651 5.834800 3.499284 40 H 12.708716 11.289285 10.582588 4.870029 3.500518 41 H 10.255145 8.880859 8.145235 2.485846 5.657751 42 H 4.219330 2.510640 2.057426 4.771427 11.991275 43 H 3.989675 3.243224 2.081189 4.522430 11.795436 11 12 13 14 15 11 C 0.000000 12 C 2.097873 0.000000 13 C 3.487318 2.533039 0.000000 14 C 4.367544 3.299474 1.559985 0.000000 15 C 4.252747 3.831744 2.578884 1.570681 0.000000 16 C 4.427772 4.045483 3.617386 2.577635 1.401543 17 C 4.944762 5.057925 4.761451 3.849310 2.402815 18 C 5.338549 5.808354 5.141741 4.381307 2.810676 19 C 5.168241 5.644527 4.468854 3.880051 2.440058 20 C 4.617284 4.717371 3.187771 2.598354 1.398767 21 C 5.722990 4.671562 2.498816 1.486104 2.456310 22 C 6.866895 5.528508 3.557234 2.580320 3.657184 23 C 8.845932 7.171843 5.618569 4.756197 5.902690 24 C 9.056455 7.608955 5.669010 4.814918 5.817535 25 C 10.422643 9.035605 6.990957 6.187828 7.097243 26 C 11.524291 9.997122 8.110652 7.324759 8.308560 27 C 12.794186 11.322865 9.349428 8.587962 9.508865 28 C 13.070852 11.773495 9.614132 8.875318 9.665702 29 C 12.116697 10.975695 8.695810 7.968812 8.651989 30 C 10.771865 9.605075 7.352408 6.592578 7.318255 31 C 14.447093 13.183480 10.989408 10.272854 11.022727 32 H 1.081503 3.141346 4.475487 5.326739 5.009637 33 H 3.157232 1.079707 2.862672 3.405631 4.219893 34 H 4.569845 3.821063 3.856244 2.805677 2.181802 35 H 6.121599 6.762744 6.214687 5.466867 3.896380 36 H 6.010229 5.285943 2.907985 2.197327 2.686573 37 H 9.666336 7.884662 6.529326 5.703768 6.867522 38 H 11.489738 9.826287 8.153025 7.370532 8.444544 39 H 13.654049 12.100135 10.226885 9.473395 10.438339 40 H 12.512872 11.520873 9.149966 8.462039 9.022842 41 H 10.080274 9.075661 6.725082 5.985243 6.586049 42 H 3.759747 3.343592 1.087046 2.183976 2.840323 43 H 4.118122 2.776322 1.092093 2.162522 3.509272 16 17 18 19 20 16 C 0.000000 17 C 1.389990 0.000000 18 C 2.440754 1.398331 0.000000 19 C 2.811170 2.400104 1.388669 0.000000 20 C 2.397519 2.723241 2.374327 1.371260 0.000000 21 C 3.578231 4.712409 5.019741 4.308886 3.026145 22 C 4.544873 5.719096 6.145163 5.539814 4.330089 23 C 6.512851 7.713551 8.316703 7.867307 6.716455 24 C 6.616910 7.709002 8.083086 7.466526 6.358093 25 C 7.927633 8.932038 9.187715 8.508382 7.476994 26 C 9.050644 10.092241 10.441554 9.831356 8.790419 27 C 10.280959 11.260672 11.520354 10.864935 9.880000 28 C 10.523877 11.402569 11.492823 10.742823 9.839943 29 C 9.581353 10.395304 10.371268 9.550462 8.690589 30 C 8.252181 9.122283 9.165286 8.364098 7.436332 31 C 11.887053 12.718508 12.748253 11.977700 11.127008 32 H 5.087971 5.352076 5.602056 5.501230 5.183101 33 H 4.368300 5.523182 6.420534 6.307121 5.294248 34 H 1.082586 2.133785 3.405958 3.892430 3.399606 35 H 3.404706 2.141144 1.089599 2.180600 3.381849 36 H 3.964012 4.877467 4.875907 3.929764 2.712929 37 H 7.376120 8.584482 9.265149 8.884187 7.746482 38 H 9.091267 10.200834 10.686918 10.166131 9.082588 39 H 11.159579 12.163986 12.484241 11.871390 10.874687 40 H 9.996903 10.713628 10.550482 9.664985 8.896709 41 H 7.590232 8.391254 8.320809 7.446755 6.559554 42 H 4.076702 5.031670 5.114775 4.194442 2.943087 43 H 4.483445 5.720146 6.182900 5.515641 4.197927 21 22 23 24 25 21 C 0.000000 22 C 1.382107 0.000000 23 C 3.805392 2.438431 0.000000 24 C 3.540083 2.236074 1.408985 0.000000 25 C 4.822224 3.621681 2.562617 1.475553 0.000000 26 C 6.043437 4.749321 3.027455 2.514765 1.405285 27 C 7.245441 6.010234 4.415568 3.787251 2.428138 28 C 7.443265 6.358469 5.234124 4.279346 2.803978 29 C 6.495994 5.572535 4.986516 3.768731 2.428368 30 C 5.126674 4.185494 3.809843 2.487784 1.406078 31 C 8.826327 7.775562 6.641374 5.712124 4.236777 32 H 6.657048 7.853958 9.890794 10.057506 11.404967 33 H 4.674165 5.282688 6.610963 7.221726 8.668048 34 H 3.901208 4.644204 6.317922 6.649963 8.024130 35 H 6.058766 7.146574 9.270785 9.005447 10.051660 36 H 1.084085 2.088199 4.471124 3.878030 4.939895 37 H 4.852165 3.501215 1.080830 2.240913 2.946130 38 H 6.226007 4.863595 2.719436 2.752451 2.170117 39 H 8.179039 6.897313 5.066486 4.661821 3.410622 40 H 6.976418 6.213324 5.931803 4.635957 3.411509 41 H 4.500061 3.799635 4.087481 2.679750 2.153218 42 H 2.703685 3.884919 6.093872 5.902045 7.098236 43 H 2.757962 3.450945 5.176303 5.349395 6.664960 26 27 28 29 30 26 C 0.000000 27 C 1.388872 0.000000 28 C 2.416959 1.405006 0.000000 29 C 2.797789 2.434253 1.405903 0.000000 30 C 2.423013 2.797097 2.416451 1.387788 0.000000 31 C 3.726389 2.457315 1.432799 2.458829 3.726300 32 H 12.537485 13.791668 14.021131 13.024085 11.692932 33 H 9.515629 10.869132 11.435485 10.747930 9.378666 34 H 9.032561 10.317477 10.700098 9.870626 8.522001 35 H 11.302360 12.337377 12.257954 11.119330 9.965934 36 H 6.271303 7.347275 7.339251 6.243498 4.940334 37 H 2.888734 4.225131 5.278846 5.317570 4.327461 38 H 1.083849 2.130928 3.390934 3.881505 3.413512 39 H 2.149200 1.083944 2.161480 3.416339 3.881033 40 H 3.881908 3.416087 2.161993 1.084129 2.149123 41 H 3.402159 3.880260 3.400740 2.146171 1.083201 42 H 8.304540 9.457275 9.570333 8.548950 7.259481 43 H 7.676744 8.928870 9.290154 8.478981 7.152062 31 32 33 34 35 31 C 0.000000 32 H 15.383877 0.000000 33 H 12.855885 4.172084 0.000000 34 H 12.089861 5.300676 3.922407 0.000000 35 H 13.471539 6.238804 7.399510 4.269486 0.000000 36 H 8.660005 6.851468 5.457121 4.524096 5.862721 37 H 6.613378 10.726165 7.218497 7.073964 10.205254 38 H 4.586313 12.531568 9.241773 8.945009 11.575011 39 H 2.679938 14.670129 11.580613 11.128073 13.302932 40 H 2.681377 13.371183 11.379721 10.386069 11.241534 41 H 4.602138 10.956310 8.960892 7.973767 9.107056 42 H 10.896215 4.603802 3.842368 4.549574 6.150292 43 H 10.667132 5.145418 2.774194 4.544772 7.263947 36 37 38 39 40 36 H 0.000000 37 H 5.549150 0.000000 38 H 6.625967 2.215025 0.000000 39 H 8.347278 4.664377 2.451773 0.000000 40 H 6.566630 6.342635 4.965591 4.311540 0.000000 41 H 4.134255 4.814785 4.308500 4.964202 2.477367 42 H 2.688867 7.067019 8.477535 10.388499 8.886829 43 H 3.310014 6.006048 7.640583 9.749280 9.011217 41 42 43 41 H 0.000000 42 H 6.525002 0.000000 43 H 6.646016 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): 0.3099648 0.0578091 0.0546211 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 2787.7255399933 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-59935.chk" B after Tr= 0.000014 -0.000007 0.000003 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 2511. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2042 769. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2511. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2928 230. Error on total polarization charges = 0.01041 SCF Done: E(RB3LYP) = -1754.75209946 A.U. after 4 cycles NFock= 4 Conv=0.10D-07 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000981 -0.000000236 -0.000000520 2 9 -0.000000541 0.000002413 0.000000307 3 9 0.000001105 0.000000022 0.000000411 4 8 -0.000001035 0.000000015 -0.000000262 5 1 -0.000001167 0.000000594 -0.000000260 6 7 -0.000001097 -0.000000463 -0.000000082 7 7 -0.000000340 -0.000000255 -0.000000569 8 7 -0.000000307 -0.000000830 -0.000000063 9 7 0.000000308 -0.000000062 -0.000000004 10 7 0.000001684 -0.000000593 0.000000529 11 6 -0.000000640 -0.000000597 -0.000000359 12 6 -0.000001547 -0.000000999 -0.000001170 13 6 -0.000000183 -0.000000787 -0.000000064 14 6 -0.000000220 0.000000057 -0.000000270 15 6 -0.000000001 0.000000710 0.000000128 16 6 -0.000000551 0.000001211 -0.000000037 17 6 -0.000000233 0.000001822 0.000000145 18 6 0.000000712 0.000002075 0.000000700 19 6 0.000000964 0.000000422 0.000000592 20 6 0.000000544 0.000001029 0.000000192 21 6 0.000000087 -0.000000076 -0.000000100 22 6 -0.000000288 -0.000000118 -0.000000057 23 6 -0.000000932 -0.000000242 -0.000000318 24 6 -0.000000090 -0.000000445 0.000000056 25 6 0.000000258 -0.000000358 0.000000064 26 6 -0.000000084 -0.000000465 -0.000000082 27 6 0.000000280 -0.000000479 0.000000014 28 6 0.000001007 -0.000000462 0.000000306 29 6 0.000001350 -0.000000379 0.000000473 30 6 0.000000968 -0.000000250 0.000000341 31 6 0.000001388 -0.000000575 0.000000335 32 1 -0.000000465 -0.000000456 -0.000000235 33 1 -0.000001653 -0.000000610 -0.000000760 34 1 -0.000000999 0.000001215 -0.000000129 35 1 0.000000748 0.000002207 0.000000740 36 1 0.000000661 -0.000000022 0.000000219 37 1 -0.000001228 -0.000000340 -0.000000489 38 1 -0.000000619 -0.000000494 -0.000000331 39 1 0.000000019 -0.000000599 -0.000000121 40 1 0.000001910 -0.000000344 0.000000643 41 1 0.000001261 -0.000000202 0.000000404 42 1 0.000000313 -0.000000841 0.000000004 43 1 -0.000000365 -0.000001211 -0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002413 RMS 0.000000747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000445 RMS 0.000000085 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= -1.64D-11 DEPred=-8.53D-12 R= 1.92D+00 Trust test= 1.92D+00 RLast= 7.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00044 0.00232 0.00336 0.00661 0.00913 Eigenvalues --- 0.01194 0.01458 0.01504 0.01594 0.01733 Eigenvalues --- 0.01757 0.01796 0.01954 0.01990 0.02017 Eigenvalues --- 0.02019 0.02068 0.02083 0.02088 0.02128 Eigenvalues --- 0.02132 0.02150 0.02159 0.02167 0.02245 Eigenvalues --- 0.02307 0.02320 0.02411 0.02431 0.02433 Eigenvalues --- 0.02540 0.03745 0.04253 0.04740 0.05099 Eigenvalues --- 0.05452 0.06452 0.06675 0.07102 0.07422 Eigenvalues --- 0.07798 0.08263 0.09398 0.11579 0.12820 Eigenvalues --- 0.14060 0.15267 0.15801 0.15965 0.15986 Eigenvalues --- 0.16000 0.16004 0.16008 0.16058 0.16125 Eigenvalues --- 0.16256 0.17516 0.18793 0.19644 0.22034 Eigenvalues --- 0.22438 0.22880 0.23021 0.23271 0.23785 Eigenvalues --- 0.23938 0.24105 0.24255 0.24629 0.24982 Eigenvalues --- 0.24996 0.25104 0.25263 0.25737 0.25842 Eigenvalues --- 0.26593 0.28372 0.31162 0.33233 0.33578 Eigenvalues --- 0.34410 0.34665 0.34867 0.35038 0.35288 Eigenvalues --- 0.35385 0.35407 0.35473 0.35568 0.35672 Eigenvalues --- 0.35924 0.35989 0.36291 0.36531 0.38054 Eigenvalues --- 0.39310 0.39664 0.40299 0.41436 0.41882 Eigenvalues --- 0.42040 0.42495 0.44061 0.44796 0.44941 Eigenvalues --- 0.45547 0.45940 0.46137 0.46212 0.47638 Eigenvalues --- 0.48217 0.49297 0.50565 0.50640 0.51164 Eigenvalues --- 0.52138 0.52937 0.53385 0.54323 0.55502 Eigenvalues --- 0.58836 0.65250 1.25480 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-7.80540837D-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: 0.12640 0.87360 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001960 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 3.38081 0.00000 0.00000 -0.00000 0.00000 3.38081 R2 3.20006 0.00000 0.00000 -0.00000 -0.00000 3.20006 R3 2.56551 -0.00000 -0.00000 0.00000 -0.00000 2.56551 R4 2.61888 -0.00000 -0.00000 0.00000 0.00000 2.61888 R5 1.83169 0.00000 0.00000 -0.00000 -0.00000 1.83169 R6 2.68135 0.00000 0.00000 -0.00000 0.00000 2.68135 R7 2.57927 -0.00000 0.00000 -0.00000 0.00000 2.57927 R8 2.50311 -0.00000 -0.00000 0.00000 -0.00000 2.50311 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 2.55463 0.00000 0.00000 -0.00000 0.00000 2.55463 R12 2.73978 0.00000 0.00000 -0.00000 -0.00000 2.73978 R13 2.54527 0.00000 -0.00000 -0.00000 -0.00000 2.54527 R14 2.53648 0.00000 0.00000 -0.00000 0.00000 2.53648 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 -0.00000 -0.00000 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 2.96816 0.00000 0.00000 -0.00000 0.00000 2.96816 R22 2.80833 0.00000 0.00000 -0.00000 0.00000 2.80833 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 2.62670 R26 2.04579 0.00000 0.00000 -0.00000 0.00000 2.04579 R27 2.64246 -0.00000 -0.00000 0.00000 0.00000 2.64246 R28 2.62420 -0.00000 -0.00000 0.00000 -0.00000 2.62420 R29 2.05904 -0.00000 -0.00000 0.00000 -0.00000 2.05904 R30 2.59131 -0.00000 -0.00000 0.00000 -0.00000 2.59131 R31 2.61180 0.00000 0.00000 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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 2.11333 A7 2.25802 0.00000 0.00000 -0.00000 -0.00000 2.25802 A8 1.96367 0.00000 -0.00000 -0.00000 -0.00000 1.96367 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 2.12174 -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 0.00000 -0.00000 2.14130 A15 1.96608 -0.00000 -0.00000 0.00000 0.00000 1.96608 A16 1.87672 -0.00000 -0.00000 0.00000 0.00000 1.87672 A17 1.90431 0.00000 0.00000 -0.00000 -0.00000 1.90431 A18 1.91815 -0.00000 -0.00000 0.00000 0.00000 1.91815 A19 1.88414 0.00000 0.00000 -0.00000 -0.00000 1.88414 A20 1.91424 -0.00000 -0.00000 -0.00000 -0.00000 1.91424 A21 1.83067 0.00000 0.00000 -0.00000 -0.00000 1.83067 A22 1.95405 0.00000 -0.00000 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0.00000 0.00000 -3.12847 D41 2.00105 0.00000 -0.00000 0.00000 0.00000 2.00105 D42 -1.09004 0.00000 -0.00000 0.00000 0.00000 -1.09004 D43 -2.18443 -0.00000 -0.00000 0.00000 0.00000 -2.18443 D44 1.00766 0.00000 -0.00000 0.00000 0.00000 1.00766 D45 0.12740 0.00000 0.00000 -0.00000 0.00000 0.12740 D46 -3.01582 -0.00000 0.00000 -0.00000 -0.00000 -3.01582 D47 -1.90364 0.00000 0.00000 -0.00000 0.00000 -1.90364 D48 1.23633 -0.00000 0.00000 -0.00000 -0.00000 1.23632 D49 2.27392 0.00000 0.00000 -0.00000 0.00000 2.27392 D50 -0.86930 0.00000 0.00000 -0.00000 -0.00000 -0.86930 D51 -3.11223 0.00000 0.00000 -0.00000 0.00000 -3.11223 D52 -0.02213 0.00000 0.00000 -0.00000 0.00000 -0.02213 D53 -0.01904 0.00000 -0.00000 0.00000 0.00000 -0.01904 D54 3.07105 -0.00000 0.00000 0.00000 0.00000 3.07105 D55 0.04797 -0.00000 -0.00000 0.00000 0.00000 0.04797 D56 -3.13257 -0.00000 -0.00000 0.00000 -0.00000 -3.13257 D57 -3.04428 0.00000 0.00000 -0.00000 0.00000 -3.04428 D58 0.05837 -0.00000 -0.00000 0.00000 0.00000 0.05837 D59 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D60 -0.04556 -0.00000 0.00000 -0.00000 -0.00000 -0.04556 D61 0.05053 0.00000 0.00000 -0.00000 -0.00000 0.05053 D62 -3.13752 0.00000 -0.00000 -0.00000 -0.00000 -3.13752 D63 -3.11542 -0.00000 -0.00000 0.00000 0.00000 -3.11542 D64 0.07331 0.00000 0.00000 0.00000 0.00000 0.07331 D65 0.07329 0.00000 0.00000 0.00000 0.00000 0.07329 D66 -3.02116 0.00000 0.00000 0.00000 0.00000 -3.02116 D67 -0.03429 -0.00000 -0.00000 -0.00000 -0.00000 -0.03429 D68 3.05789 -0.00000 -0.00000 0.00000 -0.00000 3.05789 D69 3.07057 -0.00000 -0.00000 0.00000 -0.00000 3.07057 D70 -0.03123 0.00000 0.00000 -0.00000 0.00000 -0.03123 D71 0.06481 0.00000 -0.00000 0.00000 -0.00000 0.06481 D72 -3.12963 -0.00000 -0.00001 0.00000 -0.00000 -3.12963 D73 -3.07518 0.00000 -0.00000 0.00000 0.00000 -3.07518 D74 0.01357 -0.00000 -0.00000 0.00000 -0.00000 0.01356 D75 0.00378 0.00000 0.00000 -0.00000 0.00000 0.00378 D76 3.13672 0.00000 0.00000 -0.00000 -0.00000 3.13672 D77 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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 3.13938 -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 -0.00029 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 0.000120 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.213997D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176692 5.334117 7.729662 2 9 0 -0.350247 7.448862 1.367165 3 9 0 2.902107 10.173462 4.808734 4 8 0 2.670618 5.922657 5.014234 5 1 0 1.722399 5.726685 4.969559 6 7 0 5.256580 6.050091 1.667688 7 7 0 4.960316 8.130401 2.528359 8 7 0 4.756781 7.180512 3.485721 9 7 0 1.853444 7.720872 8.754255 10 7 0 -0.050931 9.151656 15.999474 11 6 0 5.256014 7.399757 1.464385 12 6 0 4.935189 5.952666 2.948997 13 6 0 4.376925 7.547805 4.835835 14 6 0 2.858122 7.325577 5.114049 15 6 0 1.977220 8.111081 4.077692 16 6 0 1.169403 7.414369 3.168658 17 6 0 0.428542 8.136960 2.240725 18 6 0 0.421761 9.535115 2.219582 19 6 0 1.247672 10.223570 3.098389 20 6 0 2.010420 9.506304 3.983883 21 6 0 2.502287 7.840485 6.461920 22 6 0 2.169718 7.117859 7.592154 23 6 0 1.760464 5.492729 9.363428 24 6 0 1.630344 6.842889 9.744709 25 6 0 1.271650 7.317443 11.095041 26 6 0 1.089225 6.424427 12.164652 27 6 0 0.749201 6.891363 13.427712 28 6 0 0.586030 8.270400 13.641428 29 6 0 0.767961 9.172691 12.578726 30 6 0 1.107468 8.695577 11.320532 31 6 0 0.234669 8.756458 14.942661 32 1 0 5.485463 7.855318 0.510726 33 1 0 4.821744 5.044079 3.521157 34 1 0 1.137520 6.332850 3.132675 35 1 0 -0.267755 10.037175 1.541548 36 1 0 2.501607 8.917425 6.586178 37 1 0 1.622191 4.614119 9.977529 38 1 0 1.214238 5.357041 12.023984 39 1 0 0.610977 6.195766 14.247452 40 1 0 0.642386 10.236704 12.744385 41 1 0 1.248199 9.386066 10.497886 42 1 0 4.628707 8.596358 4.972994 43 1 0 4.941681 6.938260 5.544476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165120 0.000000 3 F 5.698887 5.463118 0.000000 4 O 2.822037 4.975544 4.262061 0.000000 5 H 2.824652 4.498778 4.603412 0.969288 0.000000 6 N 6.837094 5.786483 5.693145 4.231172 4.847410 7 N 6.528501 5.478590 3.689231 4.036884 4.713959 8 N 5.298780 5.535524 3.761373 2.875870 3.677344 9 N 2.617419 7.713582 4.762566 4.229552 4.279939 10 N 9.376870 14.734096 11.618829 11.768974 11.684783 11 C 7.280301 5.607319 4.941557 4.633306 5.250890 12 C 5.553978 5.716348 5.040552 3.065027 3.802073 13 C 4.256252 5.864096 3.011627 2.363138 3.221936 14 C 3.357334 4.934367 2.864542 1.418910 1.966520 15 C 4.592189 3.633538 2.375553 2.479337 2.558458 16 C 5.113203 2.357096 3.647563 2.808025 2.529294 17 C 6.406277 1.357609 4.106158 4.197903 3.863940 18 C 7.147668 2.382240 3.641883 5.090903 4.874236 19 C 6.798420 3.639985 2.380115 4.918647 4.893733 20 C 5.609425 4.080813 1.385852 3.786821 3.916636 21 C 2.827554 5.852081 2.887155 2.408774 2.702501 22 C 1.789047 6.723859 4.197683 2.885322 3.002243 23 C 1.693397 8.498340 6.630072 4.464158 4.400258 24 C 2.575908 8.629786 6.088839 4.930151 4.904737 25 C 4.009795 9.863031 7.094568 6.393649 6.344699 26 C 4.694731 10.941082 8.452890 7.340371 7.256522 27 C 6.077049 12.123382 9.470690 8.684287 8.593249 28 C 6.789768 12.337305 9.327505 9.180734 9.108410 29 C 6.342917 11.398293 8.119661 8.450110 8.407456 30 C 5.033587 10.136506 6.914361 7.064128 7.037564 31 C 8.216522 13.650862 10.574480 10.608390 10.528800 32 H 8.331714 5.912209 5.524526 5.651559 6.210710 33 H 4.979150 6.096897 5.626138 2.761978 3.488518 34 H 4.817638 2.564363 4.546784 2.461485 2.020808 35 H 8.147811 2.595493 4.554240 6.133746 5.855963 36 H 3.775343 6.125998 2.212994 3.386474 3.660798 37 H 2.424618 9.277103 7.698112 5.238870 5.131043 38 H 4.400914 10.972289 8.837797 7.181752 7.082357 39 H 6.758364 12.976748 10.495749 9.464091 9.355992 40 H 7.178920 11.755787 8.251357 9.081847 9.052878 41 H 4.994343 9.469840 5.976777 6.639949 6.646679 42 H 4.924816 6.253698 2.344224 3.314286 4.084319 43 H 3.872141 6.761298 3.894575 2.543686 3.487437 6 7 8 9 10 6 N 0.000000 7 N 2.270731 0.000000 8 N 2.198385 1.363913 0.000000 9 N 8.036933 6.970090 6.039769 0.000000 10 N 15.594534 14.409250 13.549669 7.626728 0.000000 11 C 1.364892 1.324130 2.093586 8.051261 15.572464 12 C 1.324589 2.218130 1.351854 6.806228 14.332128 13 C 3.613045 2.450348 1.449828 4.663897 12.116315 14 C 4.388265 3.428229 2.505474 3.796938 11.414448 15 C 4.561798 3.361498 2.990376 4.694446 12.137754 16 C 4.562804 3.910717 3.608947 5.635668 13.005277 17 C 5.290873 4.540897 4.604178 6.680535 13.804444 18 C 5.985437 4.760992 5.093099 6.931317 13.793328 19 C 5.961222 4.300001 4.660909 6.214441 13.010510 20 C 5.277094 3.565605 3.633177 5.095965 12.196285 21 C 5.811738 4.647457 3.791579 2.385394 9.960072 22 C 6.765216 5.869813 4.853825 1.346898 8.930321 23 C 8.471003 7.994657 6.809843 2.311787 7.791406 24 C 8.889116 8.051218 7.004536 1.342247 6.875985 25 C 10.313139 9.362435 8.370581 2.445509 5.400651 26 C 11.300143 10.523965 9.452326 3.727681 4.841859 27 C 12.622297 11.750089 10.723222 4.873257 3.516119 28 C 13.042786 11.943797 11.032743 5.078659 2.596673 29 C 12.204470 10.939473 10.127300 4.232331 3.517463 30 C 10.834718 9.615932 8.774803 2.844697 4.841735 31 C 14.448838 13.298067 12.417511 6.479910 1.163874 32 H 2.156338 2.102925 3.136389 9.009185 16.499499 33 H 2.153251 3.245033 2.137714 6.584933 14.011551 34 H 4.380959 4.267336 3.733928 5.834493 13.225452 35 H 6.814032 5.651752 6.098057 7.866885 14.486641 36 H 6.324795 4.809423 4.208980 2.559768 9.756047 37 H 9.182824 8.888051 7.652163 3.346908 7.723497 38 H 11.138838 10.577879 9.422133 4.085022 5.639528 39 H 13.410940 12.648980 11.574639 5.834799 3.499284 40 H 12.708726 11.289296 10.582599 4.870031 3.500518 41 H 10.255158 8.880871 8.145249 2.485849 5.657751 42 H 4.219330 2.510641 2.057426 4.771426 11.991274 43 H 3.989673 3.243226 2.081189 4.522430 11.795435 11 12 13 14 15 11 C 0.000000 12 C 2.097873 0.000000 13 C 3.487318 2.533039 0.000000 14 C 4.367543 3.299477 1.559984 0.000000 15 C 4.252746 3.831748 2.578884 1.570681 0.000000 16 C 4.427770 4.045488 3.617386 2.577636 1.401543 17 C 4.944760 5.057930 4.761452 3.849310 2.402815 18 C 5.338546 5.808358 5.141741 4.381307 2.810676 19 C 5.168238 5.644530 4.468854 3.880051 2.440058 20 C 4.617282 4.717373 3.187771 2.598354 1.398767 21 C 5.722990 4.671564 2.498816 1.486104 2.456310 22 C 6.866895 5.528510 3.557234 2.580320 3.657183 23 C 8.845931 7.171844 5.618568 4.756197 5.902691 24 C 9.056453 7.608956 5.669009 4.814918 5.817535 25 C 10.422641 9.035606 6.990955 6.187828 7.097244 26 C 11.524283 9.997115 8.110642 7.324757 8.308565 27 C 12.794179 11.322859 9.349420 8.587961 9.508870 28 C 13.070851 11.773495 9.614131 8.875319 9.665704 29 C 12.116703 10.975702 8.695817 7.968814 8.651988 30 C 10.771871 9.605082 7.352416 6.592580 7.318253 31 C 14.447092 13.183480 10.989407 10.272855 11.022729 32 H 1.081503 3.141346 4.475487 5.326737 5.009634 33 H 3.157232 1.079707 2.862672 3.405635 4.219899 34 H 4.569844 3.821069 3.856244 2.805677 2.181802 35 H 6.121597 6.762748 6.214687 5.466867 3.896380 36 H 6.010228 5.285944 2.907985 2.197327 2.686572 37 H 9.666336 7.884664 6.529326 5.703768 6.867522 38 H 11.489725 9.826273 8.153007 7.370529 8.444551 39 H 13.654038 12.100124 10.226872 9.473393 10.438346 40 H 12.512882 11.520884 9.149979 8.462042 9.022838 41 H 10.080285 9.075675 6.725099 5.985246 6.586042 42 H 3.759748 3.343592 1.087046 2.183976 2.840324 43 H 4.118122 2.776320 1.092093 2.162522 3.509272 16 17 18 19 20 16 C 0.000000 17 C 1.389990 0.000000 18 C 2.440754 1.398331 0.000000 19 C 2.811170 2.400104 1.388669 0.000000 20 C 2.397519 2.723240 2.374326 1.371260 0.000000 21 C 3.578230 4.712409 5.019740 4.308886 3.026145 22 C 4.544873 5.719096 6.145162 5.539814 4.330089 23 C 6.512851 7.713551 8.316703 7.867308 6.716455 24 C 6.616911 7.709003 8.083087 7.466527 6.358094 25 C 7.927635 8.932040 9.187718 8.508384 7.476995 26 C 9.050653 10.092254 10.441566 9.831364 8.790424 27 C 10.280968 11.260684 11.520366 10.864944 9.880005 28 C 10.523879 11.402572 11.492827 10.742827 9.839946 29 C 9.581348 10.395297 10.371262 9.550459 8.690588 30 C 8.252174 9.122274 9.165277 8.364093 7.436331 31 C 11.887056 12.718512 12.748257 11.977704 11.127011 32 H 5.087968 5.352071 5.602052 5.501226 5.183097 33 H 4.368309 5.523191 6.420542 6.307126 5.294253 34 H 1.082586 2.133785 3.405958 3.892430 3.399606 35 H 3.404706 2.141143 1.089599 2.180600 3.381849 36 H 3.964012 4.877467 4.875906 3.929763 2.712929 37 H 7.376120 8.584482 9.265149 8.884187 7.746482 38 H 9.091282 10.200854 10.686938 10.166144 9.082594 39 H 11.159593 12.164004 12.484259 11.871402 10.874693 40 H 9.996893 10.713614 10.550468 9.664977 8.896707 41 H 7.590217 8.391234 8.320790 7.446743 6.559549 42 H 4.076704 5.031672 5.114776 4.194444 2.943088 43 H 4.483445 5.720146 6.182900 5.515642 4.197927 21 22 23 24 25 21 C 0.000000 22 C 1.382107 0.000000 23 C 3.805392 2.438431 0.000000 24 C 3.540083 2.236074 1.408985 0.000000 25 C 4.822224 3.621681 2.562616 1.475553 0.000000 26 C 6.043436 4.749321 3.027454 2.514765 1.405284 27 C 7.245440 6.010233 4.415567 3.787251 2.428138 28 C 7.443266 6.358470 5.234123 4.279346 2.803978 29 C 6.495997 5.572536 4.986514 3.768731 2.428368 30 C 5.126676 4.185495 3.809842 2.487784 1.406078 31 C 8.826328 7.775563 6.641372 5.712124 4.236777 32 H 6.657047 7.853957 9.890793 10.057505 11.404966 33 H 4.674169 5.282691 6.610965 7.221728 8.668049 34 H 3.901208 4.644203 6.317922 6.649963 8.024131 35 H 6.058765 7.146574 9.270786 9.005448 10.051663 36 H 1.084085 2.088199 4.471124 3.878030 4.939896 37 H 4.852166 3.501215 1.080830 2.240912 2.946128 38 H 6.226004 4.863593 2.719436 2.752450 2.170117 39 H 8.179038 6.897312 5.066485 4.661820 3.410622 40 H 6.976422 6.213326 5.931801 4.635957 3.411509 41 H 4.500065 3.799637 4.087480 2.679750 2.153218 42 H 2.703685 3.884919 6.093870 5.902042 7.098233 43 H 2.757962 3.450945 5.176301 5.349393 6.664958 26 27 28 29 30 26 C 0.000000 27 C 1.388872 0.000000 28 C 2.416959 1.405006 0.000000 29 C 2.797789 2.434253 1.405903 0.000000 30 C 2.423013 2.797097 2.416451 1.387788 0.000000 31 C 3.726389 2.457315 1.432799 2.458829 3.726300 32 H 12.537478 13.791661 14.021130 13.024090 11.692937 33 H 9.515622 10.869126 11.435485 10.747937 9.378674 34 H 9.032570 10.317486 10.700100 9.870620 8.521993 35 H 11.302375 12.337391 12.257958 11.119322 9.965924 36 H 6.271302 7.347274 7.339253 6.243502 4.940338 37 H 2.888733 4.225129 5.278843 5.317567 4.327459 38 H 1.083849 2.130928 3.390934 3.881506 3.413512 39 H 2.149200 1.083944 2.161480 3.416339 3.881033 40 H 3.881908 3.416087 2.161993 1.084129 2.149123 41 H 3.402159 3.880260 3.400740 2.146171 1.083202 42 H 8.304527 9.457264 9.570332 8.548958 7.259491 43 H 7.676729 8.928857 9.290152 8.478991 7.152074 31 32 33 34 35 31 C 0.000000 32 H 15.383876 0.000000 33 H 12.855885 4.172084 0.000000 34 H 12.089863 5.300674 3.922417 0.000000 35 H 13.471544 6.238799 7.399518 4.269486 0.000000 36 H 8.660007 6.851466 5.457124 4.524095 5.862721 37 H 6.613376 10.726164 7.218500 7.073964 10.205254 38 H 4.586313 12.531555 9.241760 8.945025 11.575034 39 H 2.679938 14.670118 11.580602 11.128086 13.302954 40 H 2.681377 13.371193 11.379733 10.386057 11.241517 41 H 4.602138 10.956321 8.960906 7.973752 9.107033 42 H 10.896214 4.603803 3.842367 4.549575 6.150294 43 H 10.667131 5.145419 2.774190 4.544771 7.263947 36 37 38 39 40 36 H 0.000000 37 H 5.549151 0.000000 38 H 6.625963 2.215026 0.000000 39 H 8.347276 4.664376 2.451773 0.000000 40 H 6.566636 6.342632 4.965592 4.311540 0.000000 41 H 4.134262 4.814782 4.308500 4.964203 2.477367 42 H 2.688867 7.067018 8.477514 10.388483 8.886845 43 H 3.310015 6.006047 7.640557 9.749261 9.011235 41 42 43 41 H 0.000000 42 H 6.525022 0.000000 43 H 6.646039 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): 0.3099649 0.0578091 0.0546211 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 2787.7255092090 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-59935.chk" B after Tr= -0.000029 0.000016 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 3035 2942. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3239. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1312 952. Error on total polarization charges = 0.01041 SCF Done: E(RB3LYP) = -1754.75209946 A.U. after 5 cycles NFock= 5 Conv=0.55D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000988 -0.000000209 -0.000000555 2 9 -0.000000580 0.000002379 0.000000266 3 9 0.000001030 -0.000000023 0.000000346 4 8 -0.000001004 0.000000039 -0.000000256 5 1 -0.000001195 0.000000593 -0.000000278 6 7 -0.000001114 -0.000000556 -0.000000268 7 7 -0.000000330 -0.000000378 -0.000000365 8 7 -0.000000299 -0.000000781 -0.000000268 9 7 0.000000268 -0.000000056 0.000000067 10 7 0.000001684 -0.000000600 0.000000511 11 6 -0.000000647 -0.000000537 -0.000000328 12 6 -0.000001550 -0.000000853 -0.000000884 13 6 -0.000000144 -0.000000778 -0.000000111 14 6 -0.000000313 0.000000036 -0.000000297 15 6 -0.000000039 0.000000741 0.000000049 16 6 -0.000000494 0.000001192 0.000000040 17 6 -0.000000170 0.000001914 0.000000240 18 6 0.000000676 0.000002009 0.000000676 19 6 0.000000919 0.000000462 0.000000558 20 6 0.000000688 0.000000981 0.000000319 21 6 0.000000133 -0.000000074 -0.000000114 22 6 -0.000000256 -0.000000203 -0.000000044 23 6 -0.000000908 -0.000000281 -0.000000302 24 6 -0.000000095 -0.000000356 0.000000031 25 6 0.000000270 -0.000000342 0.000000033 26 6 -0.000000101 -0.000000455 -0.000000063 27 6 0.000000278 -0.000000494 -0.000000015 28 6 0.000001006 -0.000000466 0.000000288 29 6 0.000001360 -0.000000393 0.000000470 30 6 0.000000988 -0.000000261 0.000000336 31 6 0.000001387 -0.000000556 0.000000377 32 1 -0.000000467 -0.000000461 -0.000000271 33 1 -0.000001635 -0.000000641 -0.000000783 34 1 -0.000001008 0.000001222 -0.000000161 35 1 0.000000756 0.000002231 0.000000739 36 1 0.000000645 -0.000000020 0.000000241 37 1 -0.000001224 -0.000000346 -0.000000488 38 1 -0.000000639 -0.000000501 -0.000000337 39 1 0.000000003 -0.000000607 -0.000000116 40 1 0.000001924 -0.000000333 0.000000650 41 1 0.000001275 -0.000000204 0.000000416 42 1 0.000000289 -0.000000843 -0.000000013 43 1 -0.000000377 -0.000001191 -0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002379 RMS 0.000000743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000423 RMS 0.000000069 Search for a local minimum. Step number 39 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 39 DE= 1.64D-11 DEPred=-9.21D-12 R=-1.78D+00 Trust test=-1.78D+00 RLast= 6.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 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 --- 0.00034 0.00274 0.00325 0.00650 0.00915 Eigenvalues --- 0.01193 0.01463 0.01506 0.01596 0.01734 Eigenvalues --- 0.01758 0.01790 0.01955 0.02000 0.02017 Eigenvalues --- 0.02019 0.02073 0.02083 0.02088 0.02128 Eigenvalues --- 0.02132 0.02151 0.02159 0.02167 0.02245 Eigenvalues --- 0.02299 0.02323 0.02412 0.02432 0.02435 Eigenvalues --- 0.02545 0.03746 0.04256 0.04749 0.05103 Eigenvalues --- 0.05465 0.06468 0.06686 0.07122 0.07487 Eigenvalues --- 0.07819 0.08263 0.09405 0.11720 0.12837 Eigenvalues --- 0.14399 0.15282 0.15821 0.15964 0.15986 Eigenvalues --- 0.16000 0.16005 0.16008 0.16065 0.16124 Eigenvalues --- 0.16260 0.17522 0.18785 0.19736 0.22035 Eigenvalues --- 0.22446 0.22904 0.23059 0.23261 0.23784 Eigenvalues --- 0.23956 0.24153 0.24266 0.24653 0.24983 Eigenvalues --- 0.25000 0.25110 0.25291 0.25744 0.25863 Eigenvalues --- 0.26592 0.28424 0.31183 0.33253 0.33731 Eigenvalues --- 0.34423 0.34663 0.34978 0.35038 0.35293 Eigenvalues --- 0.35386 0.35407 0.35493 0.35577 0.35708 Eigenvalues --- 0.35932 0.36010 0.36335 0.36783 0.38109 Eigenvalues --- 0.39339 0.39675 0.40410 0.41434 0.41906 Eigenvalues --- 0.42253 0.42490 0.44150 0.44805 0.44961 Eigenvalues --- 0.45575 0.45953 0.46131 0.46218 0.47760 Eigenvalues --- 0.48196 0.49315 0.50533 0.50627 0.51213 Eigenvalues --- 0.52309 0.52916 0.53394 0.54321 0.55604 Eigenvalues --- 0.58864 0.65288 1.25576 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-5.10657195D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.80989 0.19011 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002090 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 3.38081 0.00000 -0.00000 0.00000 0.00000 3.38081 R2 3.20006 0.00000 0.00000 0.00000 0.00000 3.20006 R3 2.56551 -0.00000 0.00000 -0.00000 -0.00000 2.56551 R4 2.61888 -0.00000 -0.00000 -0.00000 -0.00000 2.61888 R5 1.83169 0.00000 0.00000 0.00000 0.00000 1.83169 R6 2.68135 0.00000 -0.00000 0.00000 0.00000 2.68135 R7 2.57927 0.00000 -0.00000 -0.00000 -0.00000 2.57927 R8 2.50311 -0.00000 0.00000 -0.00000 -0.00000 2.50311 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 2.55463 0.00000 -0.00000 0.00000 0.00000 2.55463 R12 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R13 2.54527 0.00000 0.00000 0.00000 0.00000 2.54527 R14 2.53648 0.00000 -0.00000 0.00000 0.00000 2.53648 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 0.00000 0.00000 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 2.96816 0.00000 -0.00000 0.00000 0.00000 2.96816 R22 2.80833 0.00000 -0.00000 -0.00000 -0.00000 2.80833 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 2.62670 R26 2.04579 0.00000 -0.00000 0.00000 0.00000 2.04579 R27 2.64246 -0.00000 -0.00000 -0.00000 -0.00000 2.64246 R28 2.62420 -0.00000 0.00000 -0.00000 -0.00000 2.62420 R29 2.05904 -0.00000 0.00000 -0.00000 -0.00000 2.05904 R30 2.59131 -0.00000 0.00000 -0.00000 -0.00000 2.59131 R31 2.61180 0.00000 -0.00000 0.00000 0.00000 2.61180 R32 2.04862 0.00000 -0.00000 0.00000 0.00000 2.04862 R33 2.66260 0.00000 0.00000 -0.00000 -0.00000 2.66260 R34 2.04247 0.00000 0.00000 0.00000 0.00000 2.04247 R35 2.78839 0.00000 0.00000 0.00000 0.00000 2.78839 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 1.90966 -0.00000 -0.00000 -0.00000 -0.00000 1.90966 A3 1.78924 0.00000 -0.00000 0.00000 0.00000 1.78924 A4 1.78549 -0.00000 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0.05837 D59 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D60 -0.04556 -0.00000 0.00000 0.00000 0.00000 -0.04556 D61 0.05053 0.00000 0.00000 0.00000 0.00000 0.05053 D62 -3.13752 0.00000 0.00000 0.00000 0.00000 -3.13752 D63 -3.11542 -0.00000 -0.00000 -0.00000 -0.00000 -3.11542 D64 0.07331 -0.00000 -0.00000 -0.00000 -0.00000 0.07331 D65 0.07329 0.00000 -0.00000 -0.00000 -0.00000 0.07329 D66 -3.02116 0.00000 -0.00000 -0.00000 -0.00000 -3.02116 D67 -0.03429 -0.00000 0.00000 0.00000 0.00000 -0.03429 D68 3.05789 -0.00000 0.00000 0.00000 0.00000 3.05789 D69 3.07057 -0.00000 0.00000 0.00000 0.00000 3.07057 D70 -0.03123 -0.00000 -0.00000 0.00000 0.00000 -0.03123 D71 0.06481 -0.00000 0.00000 -0.00000 -0.00000 0.06480 D72 -3.12963 -0.00000 0.00000 -0.00000 -0.00000 -3.12964 D73 -3.07518 -0.00000 -0.00000 -0.00000 -0.00000 -3.07518 D74 0.01356 -0.00000 0.00000 -0.00000 -0.00000 0.01356 D75 0.00378 0.00000 -0.00000 0.00000 0.00000 0.00378 D76 3.13672 0.00000 0.00000 0.00000 0.00000 3.13672 D77 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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 3.13938 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 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.037403D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176684 5.334111 7.729668 2 9 0 -0.350231 7.448843 1.367150 3 9 0 2.902104 10.173452 4.808731 4 8 0 2.670611 5.922646 5.014242 5 1 0 1.722392 5.726675 4.969569 6 7 0 5.256568 6.050133 1.667666 7 7 0 4.960326 8.130429 2.528381 8 7 0 4.756775 7.180521 3.485722 9 7 0 1.853440 7.720868 8.754259 10 7 0 -0.050917 9.151668 15.999479 11 6 0 5.256021 7.399803 1.464393 12 6 0 4.935165 5.952684 2.948970 13 6 0 4.376921 7.547792 4.835842 14 6 0 2.858117 7.325566 5.114053 15 6 0 1.977221 8.111069 4.077690 16 6 0 1.169408 7.414354 3.168652 17 6 0 0.428554 8.136944 2.240713 18 6 0 0.421774 9.535099 2.219565 19 6 0 1.247681 10.223553 3.098376 20 6 0 2.010423 9.506291 3.983877 21 6 0 2.502280 7.840477 6.461922 22 6 0 2.169711 7.117853 7.592158 23 6 0 1.760455 5.492726 9.363434 24 6 0 1.630340 6.842887 9.744714 25 6 0 1.271649 7.317444 11.095045 26 6 0 1.089215 6.424429 12.164657 27 6 0 0.749196 6.891368 13.427717 28 6 0 0.586036 8.270407 13.641433 29 6 0 0.767976 9.172696 12.578731 30 6 0 1.107479 8.695579 11.320537 31 6 0 0.234680 8.756468 14.942666 32 1 0 5.485483 7.855383 0.510745 33 1 0 4.821703 5.044086 3.521109 34 1 0 1.137525 6.332836 3.132672 35 1 0 -0.267737 10.037158 1.541527 36 1 0 2.501600 8.917417 6.586178 37 1 0 1.622181 4.614117 9.977536 38 1 0 1.214219 5.357042 12.023989 39 1 0 0.610965 6.195772 14.247456 40 1 0 0.642410 10.236710 12.744390 41 1 0 1.248215 9.386067 10.497892 42 1 0 4.628707 8.596342 4.973018 43 1 0 4.941676 6.938234 5.544474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165126 0.000000 3 F 5.698888 5.463118 0.000000 4 O 2.822034 4.975545 4.262062 0.000000 5 H 2.824648 4.498783 4.603413 0.969288 0.000000 6 N 6.837122 5.786440 5.693113 4.231193 4.847431 7 N 6.528510 5.478597 3.689202 4.036906 4.713984 8 N 5.298790 5.535508 3.761355 2.875883 3.677356 9 N 2.617419 7.713594 4.762568 4.229551 4.279937 10 N 9.376871 14.734119 11.618830 11.768973 11.684781 11 C 7.280321 5.607310 4.941522 4.633332 5.250919 12 C 5.554001 5.716297 5.040528 3.065038 3.802079 13 C 4.256249 5.864093 3.011629 2.363139 3.221937 14 C 3.357333 4.934367 2.864543 1.418911 1.966520 15 C 4.592192 3.633538 2.375553 2.479338 2.558460 16 C 5.113207 2.357096 3.647563 2.808025 2.529299 17 C 6.406283 1.357608 4.106158 4.197904 3.863944 18 C 7.147674 2.382240 3.641883 5.090904 4.874240 19 C 6.798423 3.639983 2.380114 4.918646 4.893733 20 C 5.609428 4.080814 1.385851 3.786821 3.916637 21 C 2.827554 5.852085 2.887156 2.408774 2.702499 22 C 1.789048 6.723867 4.197684 2.885320 3.002240 23 C 1.693398 8.498350 6.630074 4.464156 4.400254 24 C 2.575909 8.629799 6.088841 4.930150 4.904734 25 C 4.009795 9.863048 7.094570 6.393647 6.344697 26 C 4.694732 10.941096 8.452892 7.340370 7.256519 27 C 6.077049 12.123398 9.470692 8.684286 8.593247 28 C 6.789768 12.337325 9.327507 9.180733 9.108409 29 C 6.342917 11.398316 8.119662 8.450109 8.407456 30 C 5.033587 10.136527 6.914362 7.064127 7.037564 31 C 8.216523 13.650884 10.574481 10.608389 10.528799 32 H 8.331735 5.912213 5.524488 5.651589 6.210745 33 H 4.979177 6.096827 5.626119 2.761976 3.488508 34 H 4.817642 2.564363 4.546784 2.461486 2.020814 35 H 8.147818 2.595493 4.554239 6.133747 5.855967 36 H 3.775344 6.126002 2.212995 3.386474 3.660796 37 H 2.424619 9.277113 7.698114 5.238868 5.131039 38 H 4.400915 10.972299 8.837800 7.181750 7.082352 39 H 6.758365 12.976763 10.495751 9.464089 9.355989 40 H 7.178921 11.755812 8.251358 9.081846 9.052879 41 H 4.994343 9.469863 5.976778 6.639948 6.646679 42 H 4.924803 6.253708 2.344232 3.314286 4.084319 43 H 3.872139 6.761289 3.894586 2.543679 3.487431 6 7 8 9 10 6 N 0.000000 7 N 2.270731 0.000000 8 N 2.198384 1.363913 0.000000 9 N 8.036941 6.970082 6.039769 0.000000 10 N 15.594543 14.409232 13.549666 7.626728 0.000000 11 C 1.364892 1.324130 2.093586 8.051260 15.572455 12 C 1.324589 2.218130 1.351854 6.806238 14.332142 13 C 3.613046 2.450348 1.449829 4.663893 12.116309 14 C 4.388266 3.428234 2.505474 3.796938 11.414448 15 C 4.561774 3.361495 2.990362 4.694451 12.137761 16 C 4.562776 3.910724 3.608935 5.635677 13.005290 17 C 5.290830 4.540897 4.604160 6.680546 13.804463 18 C 5.985383 4.760978 5.093076 6.931329 13.793349 19 C 5.961169 4.299976 4.660882 6.214450 13.010525 20 C 5.277056 3.565585 3.633155 5.095971 12.196293 21 C 5.811740 4.647452 3.791577 2.385395 9.960072 22 C 6.765228 5.869811 4.853828 1.346898 8.930321 23 C 8.471030 7.994661 6.809852 2.311787 7.791407 24 C 8.889133 8.051214 7.004540 1.342247 6.875985 25 C 10.313153 9.362426 8.370583 2.445509 5.400651 26 C 11.300165 10.523960 9.452332 3.727681 4.841858 27 C 12.622316 11.750081 10.723226 4.873257 3.516119 28 C 13.042798 11.943782 11.032742 5.078659 2.596673 29 C 12.204474 10.939454 10.127295 4.232331 3.517463 30 C 10.834723 9.615915 8.774798 2.844697 4.841735 31 C 14.448848 13.298050 12.417509 6.479910 1.163874 32 H 2.156338 2.102925 3.136389 9.009181 16.499483 33 H 2.153251 3.245033 2.137714 6.584953 14.011579 34 H 4.380945 4.267354 3.733923 5.834501 13.225465 35 H 6.813973 5.651738 6.098032 7.866898 14.486666 36 H 6.324786 4.809408 4.208973 2.559768 9.756047 37 H 9.182856 8.888058 7.652174 3.346908 7.723498 38 H 11.138868 10.577881 9.422143 4.085023 5.639528 39 H 13.410964 12.648975 11.574645 5.834799 3.499284 40 H 12.708724 11.289272 10.582591 4.870031 3.500518 41 H 10.255156 8.880850 8.145241 2.485848 5.657751 42 H 4.219329 2.510637 2.057426 4.771409 11.991251 43 H 3.989677 3.243223 2.081191 4.522437 11.795439 11 12 13 14 15 11 C 0.000000 12 C 2.097873 0.000000 13 C 3.487318 2.533040 0.000000 14 C 4.367548 3.299472 1.559985 0.000000 15 C 4.252734 3.831718 2.578883 1.570682 0.000000 16 C 4.427766 4.045449 3.617384 2.577636 1.401543 17 C 4.944743 5.057881 4.761450 3.849311 2.402816 18 C 5.338512 5.808306 5.141739 4.381308 2.810676 19 C 5.168196 5.644482 4.468852 3.880050 2.440056 20 C 4.617250 4.717337 3.187770 2.598354 1.398767 21 C 5.722987 4.671565 2.498816 1.486104 2.456312 22 C 6.866899 5.528521 3.557232 2.580320 3.657187 23 C 8.845947 7.171868 5.618566 4.756197 5.902694 24 C 9.056458 7.608973 5.669006 4.814919 5.817541 25 C 10.422642 9.035622 6.990951 6.187828 7.097250 26 C 11.524290 9.997137 8.110640 7.324758 8.308570 27 C 12.794182 11.322879 9.349417 8.587961 9.508876 28 C 13.070846 11.773509 9.614125 8.875319 9.665711 29 C 12.116691 10.975711 8.695811 7.968814 8.651995 30 C 10.771862 9.605091 7.352410 6.592580 7.318260 31 C 14.447084 13.183494 10.989402 10.272854 11.022736 32 H 1.081503 3.141346 4.475487 5.326744 5.009628 33 H 3.157233 1.079707 2.862673 3.405626 4.219863 34 H 4.569856 3.821038 3.856241 2.805677 2.181802 35 H 6.121559 6.762693 6.214685 5.466867 3.896380 36 H 6.010214 5.285940 2.907986 2.197327 2.686575 37 H 9.666356 7.884692 6.529323 5.703768 6.867526 38 H 11.489739 9.826301 8.153007 7.370529 8.444555 39 H 13.654045 12.100148 10.226870 9.473394 10.438351 40 H 12.512864 11.520888 9.149971 8.462042 9.022847 41 H 10.080270 9.075678 6.725092 5.985246 6.586051 42 H 3.759744 3.343593 1.087046 2.183975 2.840331 43 H 4.118121 2.776327 1.092093 2.162523 3.509272 16 17 18 19 20 16 C 0.000000 17 C 1.389990 0.000000 18 C 2.440754 1.398331 0.000000 19 C 2.811168 2.400102 1.388668 0.000000 20 C 2.397519 2.723241 2.374327 1.371260 0.000000 21 C 3.578233 4.712413 5.019745 4.308888 3.026147 22 C 4.544879 5.719103 6.145170 5.539819 4.330093 23 C 6.512858 7.713560 8.316713 7.867314 6.716459 24 C 6.616920 7.709015 8.083100 7.466535 6.358100 25 C 7.927645 8.932054 9.187733 8.508394 7.477002 26 C 9.050662 10.092266 10.441580 9.831374 8.790430 27 C 10.280978 11.260698 11.520381 10.864954 9.880011 28 C 10.523892 11.402589 11.492845 10.742840 9.839953 29 C 9.581362 10.395316 10.371282 9.550474 8.690597 30 C 8.252187 9.122292 9.165297 8.364107 7.436339 31 C 11.887068 12.718530 12.748277 11.977718 11.127019 32 H 5.087973 5.352065 5.602023 5.501184 5.183067 33 H 4.368255 5.523127 6.420481 6.307076 5.294216 34 H 1.082586 2.133785 3.405958 3.892428 3.399606 35 H 3.404706 2.141144 1.089599 2.180599 3.381850 36 H 3.964015 4.877471 4.875911 3.929767 2.712932 37 H 7.376126 8.584491 9.265158 8.884193 7.746486 38 H 9.091289 10.200864 10.686948 10.166151 9.082599 39 H 11.159602 12.164017 12.484273 11.871412 10.874699 40 H 9.996908 10.713635 10.550492 9.664994 8.896716 41 H 7.590232 8.391255 8.320811 7.446759 6.559558 42 H 4.076712 5.031682 5.114787 4.194453 2.943097 43 H 4.483439 5.720141 6.182899 5.515643 4.197931 21 22 23 24 25 21 C 0.000000 22 C 1.382107 0.000000 23 C 3.805393 2.438432 0.000000 24 C 3.540083 2.236074 1.408985 0.000000 25 C 4.822225 3.621681 2.562617 1.475553 0.000000 26 C 6.043437 4.749321 3.027455 2.514765 1.405285 27 C 7.245440 6.010233 4.415568 3.787251 2.428138 28 C 7.443266 6.358470 5.234123 4.279346 2.803978 29 C 6.495996 5.572535 4.986515 3.768731 2.428368 30 C 5.126676 4.185495 3.809842 2.487784 1.406078 31 C 8.826328 7.775563 6.641373 5.712124 4.236777 32 H 6.657043 7.853961 9.890808 10.057508 11.404963 33 H 4.674174 5.282708 6.610997 7.221755 8.668076 34 H 3.901210 4.644209 6.317929 6.649971 8.024141 35 H 6.058770 7.146582 9.270796 9.005462 10.051680 36 H 1.084085 2.088200 4.471125 3.878031 4.939897 37 H 4.852166 3.501216 1.080831 2.240912 2.946129 38 H 6.226005 4.863594 2.719437 2.752450 2.170117 39 H 8.179039 6.897312 5.066485 4.661820 3.410622 40 H 6.976421 6.213325 5.931802 4.635957 3.411509 41 H 4.500064 3.799637 4.087480 2.679751 2.153218 42 H 2.703675 3.884905 6.093854 5.902025 7.098214 43 H 2.757971 3.450950 5.176303 5.349397 6.664963 26 27 28 29 30 26 C 0.000000 27 C 1.388872 0.000000 28 C 2.416959 1.405006 0.000000 29 C 2.797789 2.434253 1.405903 0.000000 30 C 2.423013 2.797097 2.416451 1.387788 0.000000 31 C 3.726388 2.457315 1.432799 2.458829 3.726299 32 H 12.537482 13.791660 14.021119 13.024072 11.692922 33 H 9.515657 10.869160 11.435513 10.747959 9.378695 34 H 9.032578 10.317495 10.700111 9.870633 8.522006 35 H 11.302390 12.337409 12.257980 11.119347 9.965946 36 H 6.271303 7.347275 7.339253 6.243501 4.940338 37 H 2.888734 4.225130 5.278844 5.317568 4.327459 38 H 1.083849 2.130928 3.390934 3.881506 3.413512 39 H 2.149200 1.083944 2.161480 3.416339 3.881033 40 H 3.881908 3.416087 2.161993 1.084129 2.149123 41 H 3.402159 3.880260 3.400740 2.146171 1.083202 42 H 8.304509 9.457245 9.570310 8.548935 7.259469 43 H 7.676735 8.928863 9.290157 8.478995 7.152078 31 32 33 34 35 31 C 0.000000 32 H 15.383862 0.000000 33 H 12.855914 4.172084 0.000000 34 H 12.089875 5.300697 3.922362 0.000000 35 H 13.471567 6.238765 7.399453 4.269486 0.000000 36 H 8.660007 6.851449 5.457125 4.524098 5.862726 37 H 6.613377 10.726184 7.218536 7.073970 10.205265 38 H 4.586313 12.531567 9.241799 8.945031 11.575046 39 H 2.679938 14.670121 11.580640 11.128094 13.302970 40 H 2.681376 13.371168 11.379751 10.386072 11.241545 41 H 4.602138 10.956300 8.960921 7.973765 9.107058 42 H 10.896192 4.603798 3.842370 4.549580 6.150305 43 H 10.667136 5.145417 2.774202 4.544762 7.263945 36 37 38 39 40 36 H 0.000000 37 H 5.549151 0.000000 38 H 6.625965 2.215026 0.000000 39 H 8.347277 4.664377 2.451773 0.000000 40 H 6.566635 6.342633 4.965592 4.311540 0.000000 41 H 4.134260 4.814783 4.308500 4.964203 2.477367 42 H 2.688859 7.067002 8.477498 10.388464 8.886821 43 H 3.310028 6.006047 7.640563 9.749267 9.011238 41 42 43 41 H 0.000000 42 H 6.524999 0.000000 43 H 6.646042 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): 0.3099666 0.0578090 0.0546211 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 2787.7258956069 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-59935.chk" B after Tr= 0.000018 -0.000012 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 502. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2609 1223. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2696. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2026 726. Error on total polarization charges = 0.01041 SCF Done: E(RB3LYP) = -1754.75209946 A.U. after 5 cycles NFock= 5 Conv=0.25D-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 -0.000001183 -0.000000147 -0.000000369 2 9 -0.000000617 0.000002320 0.000000198 3 9 0.000001153 -0.000000021 0.000000434 4 8 -0.000000986 0.000000096 -0.000000575 5 1 -0.000001134 0.000000598 -0.000000375 6 7 -0.000001744 -0.000000683 -0.000000651 7 7 0.000000240 -0.000000556 -0.000000110 8 7 -0.000000928 -0.000000811 -0.000000441 9 7 0.000000190 -0.000000176 0.000000033 10 7 0.000001672 -0.000000591 0.000000538 11 6 -0.000000601 -0.000000522 -0.000000284 12 6 -0.000000566 -0.000000600 -0.000000502 13 6 -0.000000481 -0.000000604 -0.000000307 14 6 -0.000000237 -0.000000011 0.000000017 15 6 -0.000000018 0.000000727 0.000000174 16 6 -0.000000458 0.000001179 0.000000058 17 6 -0.000000176 0.000001762 0.000000269 18 6 0.000000589 0.000001872 0.000000604 19 6 0.000001002 0.000001077 0.000000634 20 6 0.000000587 0.000000683 0.000000329 21 6 0.000000073 -0.000000068 0.000000052 22 6 -0.000000073 -0.000000153 -0.000000042 23 6 -0.000000711 -0.000000241 -0.000000329 24 6 -0.000000173 -0.000000319 -0.000000095 25 6 0.000000269 -0.000000344 0.000000044 26 6 -0.000000070 -0.000000464 -0.000000153 27 6 0.000000276 -0.000000504 0.000000034 28 6 0.000000997 -0.000000476 0.000000296 29 6 0.000001350 -0.000000350 0.000000449 30 6 0.000001003 -0.000000313 0.000000302 31 6 0.000001393 -0.000000562 0.000000375 32 1 -0.000000512 -0.000000477 -0.000000285 33 1 -0.000001621 -0.000000716 -0.000000702 34 1 -0.000001007 0.000001237 -0.000000097 35 1 0.000000706 0.000002245 0.000000690 36 1 0.000000645 -0.000000101 0.000000199 37 1 -0.000001218 -0.000000303 -0.000000516 38 1 -0.000000643 -0.000000482 -0.000000335 39 1 0.000000006 -0.000000602 -0.000000118 40 1 0.000001920 -0.000000345 0.000000647 41 1 0.000001261 -0.000000218 0.000000429 42 1 0.000000380 -0.000000885 -0.000000100 43 1 -0.000000553 -0.000001152 -0.000000420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002320 RMS 0.000000740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000062 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= -3.64D-12 DEPred=-1.04D-11 R= 3.51D-01 Trust test= 3.51D-01 RLast= 7.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 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 --- 0.00035 0.00266 0.00351 0.00648 0.00916 Eigenvalues --- 0.01194 0.01467 0.01507 0.01601 0.01734 Eigenvalues --- 0.01757 0.01789 0.01954 0.02003 0.02016 Eigenvalues --- 0.02019 0.02078 0.02083 0.02088 0.02128 Eigenvalues --- 0.02132 0.02151 0.02159 0.02167 0.02247 Eigenvalues --- 0.02312 0.02327 0.02412 0.02431 0.02434 Eigenvalues --- 0.02547 0.03915 0.04238 0.04734 0.05137 Eigenvalues --- 0.05465 0.06470 0.06675 0.07125 0.07452 Eigenvalues --- 0.07804 0.08263 0.09409 0.11641 0.12857 Eigenvalues --- 0.14413 0.15276 0.15808 0.15963 0.15986 Eigenvalues --- 0.16000 0.16005 0.16008 0.16060 0.16122 Eigenvalues --- 0.16257 0.17514 0.18896 0.19678 0.22035 Eigenvalues --- 0.22460 0.22905 0.23074 0.23247 0.23786 Eigenvalues --- 0.23940 0.24162 0.24269 0.24651 0.24973 Eigenvalues --- 0.25018 0.25096 0.25315 0.25741 0.25846 Eigenvalues --- 0.26597 0.28425 0.31175 0.33250 0.33952 Eigenvalues --- 0.34412 0.34664 0.34951 0.35037 0.35290 Eigenvalues --- 0.35386 0.35407 0.35492 0.35575 0.35712 Eigenvalues --- 0.35948 0.36025 0.36322 0.36604 0.38238 Eigenvalues --- 0.39365 0.39700 0.40442 0.41435 0.41914 Eigenvalues --- 0.42365 0.42490 0.44135 0.44814 0.44951 Eigenvalues --- 0.45520 0.45957 0.46129 0.46212 0.47843 Eigenvalues --- 0.48170 0.49354 0.50524 0.50643 0.51106 Eigenvalues --- 0.52272 0.52907 0.53424 0.54370 0.55682 Eigenvalues --- 0.58866 0.65406 1.25606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-7.40442399D-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= 3.51697147D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002879 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 3.38081 0.00000 0.00000 -0.00000 -0.00000 3.38081 R2 3.20006 -0.00000 0.00000 -0.00000 -0.00000 3.20006 R3 2.56551 0.00000 0.00000 0.00000 0.00000 2.56551 R4 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R5 1.83169 -0.00000 0.00000 0.00000 0.00000 1.83169 R6 2.68135 0.00000 0.00000 -0.00000 -0.00000 2.68135 R7 2.57927 0.00000 0.00000 0.00000 0.00000 2.57927 R8 2.50311 -0.00000 0.00000 -0.00000 -0.00000 2.50311 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 2.55463 -0.00000 0.00000 -0.00000 -0.00000 2.55463 R12 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R13 2.54527 0.00000 0.00000 0.00000 0.00000 2.54527 R14 2.53648 0.00000 0.00000 0.00000 0.00000 2.53648 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 0.00000 0.00000 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 2.96816 -0.00000 0.00000 -0.00000 -0.00000 2.96816 R22 2.80833 0.00000 0.00000 0.00000 0.00000 2.80833 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 2.62670 R26 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 R27 2.64246 0.00000 0.00000 -0.00000 -0.00000 2.64246 R28 2.62420 -0.00000 0.00000 -0.00000 -0.00000 2.62420 R29 2.05904 0.00000 0.00000 0.00000 0.00000 2.05904 R30 2.59131 -0.00000 0.00000 -0.00000 -0.00000 2.59130 R31 2.61180 0.00000 0.00000 0.00000 0.00000 2.61180 R32 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R33 2.66260 -0.00000 0.00000 -0.00000 -0.00000 2.66260 R34 2.04247 -0.00000 0.00000 -0.00000 -0.00000 2.04247 R35 2.78839 -0.00000 0.00000 -0.00000 -0.00000 2.78839 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 1.90966 0.00000 0.00000 -0.00000 -0.00000 1.90966 A3 1.78924 -0.00000 0.00000 -0.00000 -0.00000 1.78924 A4 1.78549 -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 2.11333 A7 2.25802 -0.00000 0.00000 -0.00000 -0.00000 2.25802 A8 1.96367 0.00000 0.00000 -0.00000 -0.00000 1.96367 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 2.12174 -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 -0.00000 -0.00000 2.14130 A15 1.96608 0.00000 0.00000 0.00000 0.00000 1.96608 A16 1.87672 -0.00000 0.00000 0.00000 0.00000 1.87672 A17 1.90432 -0.00000 0.00000 -0.00000 -0.00000 1.90431 A18 1.91815 0.00000 0.00000 0.00000 0.00000 1.91815 A19 1.88414 -0.00000 0.00000 -0.00000 -0.00000 1.88414 A20 1.91424 0.00000 0.00000 0.00000 0.00000 1.91424 A21 1.83067 -0.00000 0.00000 -0.00000 -0.00000 1.83067 A22 1.95405 -0.00000 0.00000 -0.00000 -0.00000 1.95405 A23 1.95491 0.00000 0.00000 0.00000 0.00000 1.95491 A24 1.93598 0.00000 0.00000 0.00000 0.00000 1.93598 A25 1.92359 0.00000 0.00000 -0.00000 -0.00000 1.92359 A26 1.86594 -0.00000 0.00000 0.00000 0.00000 1.86594 A27 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A28 2.12913 -0.00000 0.00000 -0.00000 -0.00000 2.12913 A29 2.05559 0.00000 0.00000 0.00000 0.00000 2.05559 A30 2.07348 -0.00000 0.00000 -0.00000 -0.00000 2.07348 A31 2.13548 -0.00000 0.00000 0.00000 0.00000 2.13548 A32 2.07311 0.00000 0.00000 0.00000 0.00000 2.07311 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 2.07516 0.00000 0.00000 -0.00000 -0.00000 2.07516 A37 2.06371 -0.00000 0.00000 0.00000 0.00000 2.06371 A38 2.14330 0.00000 0.00000 0.00000 0.00000 2.14330 A39 2.07164 0.00000 0.00000 0.00000 0.00000 2.07164 A40 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 A41 2.08339 0.00000 0.00000 0.00000 0.00000 2.08339 A42 2.15538 0.00000 0.00000 -0.00000 -0.00000 2.15538 A43 2.23719 0.00000 0.00000 0.00000 0.00000 2.23719 A44 2.03567 -0.00000 0.00000 -0.00000 -0.00000 2.03567 A45 2.01033 -0.00000 0.00000 -0.00000 -0.00000 2.01033 A46 1.96165 -0.00000 0.00000 -0.00000 -0.00000 1.96165 A47 2.19347 0.00000 0.00000 0.00000 0.00000 2.19347 A48 2.12702 -0.00000 0.00000 -0.00000 -0.00000 2.12702 A49 1.95361 -0.00000 0.00000 -0.00000 -0.00000 1.95361 A50 2.09841 0.00000 0.00000 0.00000 0.00000 2.09841 A51 2.23115 0.00000 0.00000 -0.00000 -0.00000 2.23115 A52 1.99519 0.00000 0.00000 0.00000 0.00000 1.99519 A53 2.10055 0.00000 0.00000 0.00000 0.00000 2.10055 A54 2.18741 -0.00000 0.00000 -0.00000 -0.00000 2.18741 A55 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A56 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A57 2.07787 0.00000 0.00000 0.00000 0.00000 2.07787 A58 2.10636 -0.00000 0.00000 -0.00000 -0.00000 2.10636 A59 2.10838 -0.00000 0.00000 -0.00000 -0.00000 2.10838 A60 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 A61 2.09064 -0.00000 0.00000 -0.00000 -0.00000 2.09064 A62 2.09812 -0.00000 0.00000 0.00000 0.00000 2.09812 A63 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A64 2.09430 -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 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A68 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A69 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A70 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A71 2.08039 -0.00000 0.00000 0.00000 0.00000 2.08039 A72 2.09575 0.00000 0.00000 0.00000 0.00000 2.09575 A73 3.14195 -0.00000 0.00000 0.00000 0.00000 3.14195 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00681 -0.00000 0.00000 -0.00000 -0.00000 -0.00681 D2 3.08624 -0.00000 0.00000 -0.00000 -0.00000 3.08624 D3 0.00169 0.00000 0.00000 0.00000 0.00000 0.00170 D4 3.13770 0.00000 0.00000 -0.00000 -0.00000 3.13770 D5 -2.91227 0.00000 0.00000 0.00000 0.00000 -2.91227 D6 -0.81136 0.00000 0.00000 0.00000 0.00000 -0.81136 D7 1.28447 0.00000 0.00000 0.00000 0.00000 1.28448 D8 0.00206 -0.00000 0.00000 -0.00000 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D27 -3.08491 0.00000 0.00000 0.00000 0.00000 -3.08490 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 1.13030 -0.00000 0.00000 -0.00003 -0.00003 1.13026 D31 -0.98257 -0.00000 0.00000 -0.00003 -0.00003 -0.98260 D32 -3.04562 -0.00000 0.00000 -0.00003 -0.00003 -3.04565 D33 -3.06065 -0.00000 0.00000 -0.00003 -0.00003 -3.06068 D34 1.10967 -0.00000 0.00000 -0.00003 -0.00003 1.10964 D35 -0.95339 0.00000 0.00000 -0.00003 -0.00003 -0.95341 D36 -0.97346 -0.00000 0.00000 -0.00003 -0.00003 -0.97348 D37 -3.08632 -0.00000 0.00000 -0.00003 -0.00003 -3.08634 D38 1.13381 0.00000 0.00000 -0.00003 -0.00003 1.13378 D39 -0.03738 0.00000 0.00000 0.00000 0.00000 -0.03738 D40 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D41 2.00105 -0.00000 0.00000 0.00000 0.00000 2.00105 D42 -1.09004 -0.00000 0.00000 0.00000 0.00000 -1.09004 D43 -2.18443 -0.00000 0.00000 0.00000 0.00000 -2.18443 D44 1.00766 -0.00000 0.00000 0.00000 0.00000 1.00766 D45 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0.00000 0.00000 0.00000 -3.11542 D64 0.07331 0.00000 0.00000 -0.00000 -0.00000 0.07331 D65 0.07329 0.00000 0.00000 -0.00000 -0.00000 0.07329 D66 -3.02116 0.00000 0.00000 -0.00000 -0.00000 -3.02116 D67 -0.03429 -0.00000 0.00000 0.00000 0.00000 -0.03429 D68 3.05789 -0.00000 0.00000 0.00000 0.00000 3.05789 D69 3.07057 -0.00000 0.00000 0.00000 0.00000 3.07057 D70 -0.03123 0.00000 0.00000 0.00000 0.00000 -0.03123 D71 0.06480 0.00000 0.00000 -0.00000 -0.00000 0.06480 D72 -3.12964 0.00000 0.00000 -0.00000 -0.00000 -3.12964 D73 -3.07518 0.00000 0.00000 -0.00000 -0.00000 -3.07518 D74 0.01356 0.00000 0.00000 0.00000 0.00000 0.01356 D75 0.00378 -0.00000 0.00000 -0.00000 -0.00000 0.00378 D76 3.13672 -0.00000 0.00000 -0.00000 -0.00000 3.13672 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 -3.09278 0.00000 0.00000 0.00002 0.00002 -3.09277 D80 0.04895 0.00000 0.00000 0.00002 0.00002 0.04897 D81 0.05794 -0.00000 0.00000 0.00002 0.00002 0.05796 D82 -3.08351 -0.00000 0.00000 0.00002 0.00002 -3.08349 D83 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D84 0.00632 -0.00000 0.00000 0.00000 0.00000 0.00632 D85 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D86 -3.13542 -0.00000 0.00000 0.00000 0.00000 -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 3.13687 0.00000 0.00000 -0.00000 -0.00000 3.13687 D94 -0.00337 0.00000 0.00000 -0.00000 -0.00000 -0.00337 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 3.13938 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 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.909060D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176686 5.334120 7.729659 2 9 0 -0.350236 7.448867 1.367143 3 9 0 2.902095 10.173470 4.808733 4 8 0 2.670607 5.922663 5.014230 5 1 0 1.722389 5.726691 4.969553 6 7 0 5.256581 6.050075 1.667705 7 7 0 4.960336 8.130392 2.528367 8 7 0 4.756779 7.180508 3.485730 9 7 0 1.853434 7.720874 8.754254 10 7 0 -0.050914 9.151647 15.999482 11 6 0 5.256034 7.399740 1.464398 12 6 0 4.935179 5.952658 2.949012 13 6 0 4.376915 7.547812 4.835839 14 6 0 2.858111 7.325584 5.114047 15 6 0 1.977214 8.111088 4.077685 16 6 0 1.169403 7.414375 3.168645 17 6 0 0.428548 8.136966 2.240708 18 6 0 0.421766 9.535121 2.219565 19 6 0 1.247672 10.223574 3.098377 20 6 0 2.010414 9.506311 3.983877 21 6 0 2.502271 7.840490 6.461917 22 6 0 2.169707 7.117862 7.592152 23 6 0 1.760463 5.492729 9.363427 24 6 0 1.630341 6.842889 9.744709 25 6 0 1.271651 7.317441 11.095042 26 6 0 1.089245 6.424425 12.164656 27 6 0 0.749226 6.891359 13.427718 28 6 0 0.586039 8.270395 13.641433 29 6 0 0.767951 9.172686 12.578728 30 6 0 1.107454 8.695574 11.320532 31 6 0 0.234683 8.756451 14.942668 32 1 0 5.485499 7.855295 0.510740 33 1 0 4.821717 5.044075 3.521174 34 1 0 1.137521 6.332856 3.132663 35 1 0 -0.267745 10.037182 1.541527 36 1 0 2.501587 8.917430 6.586176 37 1 0 1.622194 4.614119 9.977527 38 1 0 1.214272 5.357041 12.023990 39 1 0 0.611017 6.195762 14.247461 40 1 0 0.642365 10.236698 12.744386 41 1 0 1.248170 9.386063 10.497884 42 1 0 4.628694 8.596367 4.972990 43 1 0 4.941668 6.938274 5.544489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165131 0.000000 3 F 5.698889 5.463118 0.000000 4 O 2.822037 4.975543 4.262062 0.000000 5 H 2.824657 4.498779 4.603412 0.969288 0.000000 6 N 6.837077 5.786480 5.693158 4.231161 4.847400 7 N 6.528498 5.478604 3.689254 4.036886 4.713966 8 N 5.298770 5.535524 3.761384 2.875865 3.677341 9 N 2.617419 7.713596 4.762568 4.229553 4.279942 10 N 9.376871 14.734124 11.618832 11.768976 11.684788 11 C 7.280293 5.607329 4.941577 4.633303 5.250890 12 C 5.553959 5.716342 5.040560 3.065014 3.802061 13 C 4.256247 5.864094 3.011628 2.363138 3.221936 14 C 3.357334 4.934367 2.864543 1.418911 1.966520 15 C 4.592195 3.633538 2.375553 2.479337 2.558459 16 C 5.113211 2.357096 3.647563 2.808024 2.529295 17 C 6.406287 1.357608 4.106158 4.197903 3.863941 18 C 7.147677 2.382240 3.641883 5.090903 4.874237 19 C 6.798426 3.639983 2.380114 4.918645 4.893731 20 C 5.609430 4.080814 1.385851 3.786821 3.916636 21 C 2.827554 5.852084 2.887157 2.408774 2.702501 22 C 1.789048 6.723869 4.197684 2.885322 3.002245 23 C 1.693398 8.498357 6.630074 4.464159 4.400263 24 C 2.575908 8.629803 6.088841 4.930152 4.904742 25 C 4.009795 9.863053 7.094570 6.393650 6.344704 26 C 4.694731 10.941110 8.452891 7.340373 7.256530 27 C 6.077049 12.123411 9.470692 8.684289 8.593257 28 C 6.789768 12.337330 9.327508 9.180736 9.108416 29 C 6.342917 11.398312 8.119665 8.450111 8.407460 30 C 5.033587 10.136522 6.914364 7.064129 7.037567 31 C 8.216522 13.650889 10.574482 10.608391 10.528806 32 H 8.331708 5.912226 5.524550 5.651558 6.210714 33 H 4.979122 6.096882 5.626140 2.761957 3.488495 34 H 4.817646 2.564363 4.546784 2.461485 2.020809 35 H 8.147822 2.595493 4.554239 6.133746 5.855964 36 H 3.775344 6.126000 2.212995 3.386474 3.660797 37 H 2.424619 9.277122 7.698114 5.238872 5.131050 38 H 4.400914 10.972320 8.837798 7.181753 7.082366 39 H 6.758364 12.976781 10.495750 9.464092 9.356001 40 H 7.178920 11.755803 8.251361 9.081849 9.052880 41 H 4.994343 9.469850 5.976782 6.639950 6.646679 42 H 4.924817 6.253690 2.344223 3.314287 4.084319 43 H 3.872132 6.761299 3.894571 2.543690 3.487441 6 7 8 9 10 6 N 0.000000 7 N 2.270731 0.000000 8 N 2.198384 1.363913 0.000000 9 N 8.036924 6.970095 6.039765 0.000000 10 N 15.594521 14.409252 13.549661 7.626728 0.000000 11 C 1.364892 1.324130 2.093585 8.051262 15.572461 12 C 1.324589 2.218130 1.351854 6.806216 14.332112 13 C 3.613045 2.450348 1.449829 4.663892 12.116307 14 C 4.388263 3.428237 2.505475 3.796938 11.414449 15 C 4.561800 3.361514 2.990380 4.694453 12.137764 16 C 4.562802 3.910731 3.608948 5.635678 13.005294 17 C 5.290875 4.540914 4.604181 6.680548 13.804468 18 C 5.985443 4.761013 5.093105 6.931330 13.793354 19 C 5.961231 4.300023 4.660915 6.214451 13.010529 20 C 5.277103 3.565628 3.633184 5.095972 12.196296 21 C 5.811736 4.647467 3.791579 2.385395 9.960072 22 C 6.765207 5.869817 4.853820 1.346898 8.930321 23 C 8.470986 7.994654 6.809833 2.311787 7.791406 24 C 8.889103 8.051219 7.004529 1.342247 6.875985 25 C 10.313125 9.362436 8.370574 2.445509 5.400651 26 C 11.300124 10.523961 9.452314 3.727681 4.841859 27 C 12.622278 11.750086 10.723210 4.873257 3.516119 28 C 13.042773 11.943799 11.032735 5.078659 2.596673 29 C 12.204463 10.939480 10.127297 4.232331 3.517463 30 C 10.834712 9.615940 8.774800 2.844698 4.841735 31 C 14.448826 13.298069 12.417503 6.479910 1.163874 32 H 2.156338 2.102925 3.136389 9.009190 16.499501 33 H 2.153251 3.245033 2.137714 6.584914 14.011526 34 H 4.380950 4.267345 3.733926 5.834502 13.225468 35 H 6.814038 5.651773 6.098061 7.866900 14.486672 36 H 6.324798 4.809438 4.208985 2.559768 9.756047 37 H 9.182803 8.888046 7.652151 3.346908 7.723496 38 H 11.138814 10.577870 9.422116 4.085022 5.639528 39 H 13.410918 12.648974 11.574624 5.834799 3.499284 40 H 12.708723 11.289307 10.582599 4.870032 3.500518 41 H 10.255157 8.880884 8.145252 2.485849 5.657751 42 H 4.219330 2.510638 2.057426 4.771428 11.991272 43 H 3.989676 3.243222 2.081189 4.522416 11.795414 11 12 13 14 15 11 C 0.000000 12 C 2.097873 0.000000 13 C 3.487318 2.533040 0.000000 14 C 4.367548 3.299472 1.559985 0.000000 15 C 4.252758 3.831746 2.578883 1.570682 0.000000 16 C 4.427780 4.045482 3.617385 2.577636 1.401543 17 C 4.944774 5.057927 4.761450 3.849311 2.402815 18 C 5.338565 5.808359 5.141740 4.381308 2.810676 19 C 5.168259 5.644532 4.468852 3.880050 2.440056 20 C 4.617300 4.717377 3.187770 2.598354 1.398767 21 C 5.722995 4.671558 2.498816 1.486104 2.456313 22 C 6.866895 5.528498 3.557231 2.580321 3.657189 23 C 8.845923 7.171825 5.618562 4.756198 5.902698 24 C 9.056450 7.608940 5.669003 4.814919 5.817543 25 C 10.422638 9.035589 6.990949 6.187829 7.097252 26 C 11.524274 9.997093 8.110631 7.324757 8.308575 27 C 12.794171 11.322838 9.349409 8.587961 9.508881 28 C 13.070849 11.773479 9.614123 8.875320 9.665714 29 C 12.116706 10.975691 8.695813 7.968815 8.651996 30 C 10.771874 9.605072 7.352413 6.592581 7.318260 31 C 14.447090 13.183464 10.989399 10.272855 11.022738 32 H 1.081503 3.141346 4.475487 5.326744 5.009650 33 H 3.157232 1.079707 2.862672 3.405624 4.219890 34 H 4.569847 3.821059 3.856242 2.805676 2.181802 35 H 6.121617 6.762749 6.214686 5.466867 3.896380 36 H 6.010239 5.285944 2.907987 2.197327 2.686574 37 H 9.666325 7.884642 6.529319 5.703769 6.867530 38 H 11.489710 9.826247 8.152994 7.370528 8.444561 39 H 13.654026 12.100100 10.226860 9.473393 10.438357 40 H 12.512889 11.520877 9.149978 8.462044 9.022845 41 H 10.080294 9.075670 6.725100 5.985248 6.586048 42 H 3.759746 3.343593 1.087046 2.183976 2.840319 43 H 4.118120 2.776325 1.092093 2.162522 3.509272 16 17 18 19 20 16 C 0.000000 17 C 1.389990 0.000000 18 C 2.440754 1.398331 0.000000 19 C 2.811168 2.400102 1.388668 0.000000 20 C 2.397519 2.723241 2.374327 1.371260 0.000000 21 C 3.578233 4.712413 5.019745 4.308888 3.026147 22 C 4.544881 5.719105 6.145172 5.539820 4.330094 23 C 6.512863 7.713566 8.316718 7.867318 6.716462 24 C 6.616923 7.709019 8.083104 7.466538 6.358102 25 C 7.927649 8.932059 9.187737 8.508398 7.477004 26 C 9.050671 10.092277 10.441590 9.831381 8.790434 27 C 10.280986 11.260709 11.520391 10.864962 9.880016 28 C 10.523895 11.402593 11.492850 10.742844 9.839956 29 C 9.581361 10.395314 10.371281 9.550474 8.690597 30 C 8.252185 9.122289 9.165294 8.364106 7.436339 31 C 11.887072 12.718535 12.748282 11.977722 11.127022 32 H 5.087982 5.352092 5.602079 5.501253 5.183121 33 H 4.368295 5.523179 6.420534 6.307120 5.294248 34 H 1.082587 2.133785 3.405958 3.892427 3.399606 35 H 3.404706 2.141144 1.089599 2.180599 3.381850 36 H 3.964014 4.877469 4.875910 3.929766 2.712931 37 H 7.376132 8.584499 9.265165 8.884197 7.746490 38 H 9.091301 10.200880 10.686963 10.166161 9.082604 39 H 11.159613 12.164032 12.484287 11.871422 10.874705 40 H 9.996903 10.713628 10.550485 9.664991 8.896715 41 H 7.590224 8.391244 8.320801 7.446753 6.559556 42 H 4.076697 5.031664 5.114768 4.194436 2.943082 43 H 4.483446 5.720147 6.182900 5.515638 4.197924 21 22 23 24 25 21 C 0.000000 22 C 1.382108 0.000000 23 C 3.805393 2.438432 0.000000 24 C 3.540083 2.236074 1.408985 0.000000 25 C 4.822225 3.621681 2.562616 1.475553 0.000000 26 C 6.043436 4.749321 3.027454 2.514765 1.405285 27 C 7.245440 6.010233 4.415567 3.787251 2.428138 28 C 7.443266 6.358470 5.234123 4.279346 2.803978 29 C 6.495998 5.572536 4.986514 3.768731 2.428368 30 C 5.126677 4.185495 3.809842 2.487784 1.406078 31 C 8.826329 7.775563 6.641372 5.712124 4.236777 32 H 6.657055 7.853960 9.890787 10.057505 11.404966 33 H 4.674156 5.282671 6.610936 7.221703 8.668024 34 H 3.901210 4.644210 6.317934 6.649974 8.024144 35 H 6.058770 7.146584 9.270803 9.005467 10.051685 36 H 1.084085 2.088199 4.471125 3.878030 4.939897 37 H 4.852166 3.501216 1.080831 2.240912 2.946128 38 H 6.226003 4.863592 2.719436 2.752450 2.170117 39 H 8.179038 6.897312 5.066485 4.661820 3.410622 40 H 6.976423 6.213326 5.931801 4.635957 3.411509 41 H 4.500066 3.799638 4.087479 2.679751 2.153218 42 H 2.703688 3.884921 6.093870 5.902043 7.098233 43 H 2.757956 3.450934 5.176287 5.349377 6.664941 26 27 28 29 30 26 C 0.000000 27 C 1.388872 0.000000 28 C 2.416959 1.405006 0.000000 29 C 2.797789 2.434253 1.405903 0.000000 30 C 2.423013 2.797097 2.416451 1.387788 0.000000 31 C 3.726388 2.457315 1.432799 2.458829 3.726299 32 H 12.537472 13.791657 14.021131 13.024097 11.692944 33 H 9.515592 10.869097 11.435460 10.747917 9.378655 34 H 9.032587 10.317503 10.700114 9.870631 8.522003 35 H 11.302403 12.337422 12.257986 11.119344 9.965943 36 H 6.271302 7.347274 7.339253 6.243503 4.940339 37 H 2.888733 4.225129 5.278843 5.317566 4.327458 38 H 1.083849 2.130928 3.390934 3.881506 3.413512 39 H 2.149200 1.083944 2.161480 3.416339 3.881033 40 H 3.881908 3.416087 2.161993 1.084129 2.149123 41 H 3.402159 3.880260 3.400740 2.146171 1.083202 42 H 8.304523 9.457260 9.570331 8.548961 7.259495 43 H 7.676707 8.928834 9.290132 8.478976 7.152061 31 32 33 34 35 31 C 0.000000 32 H 15.383878 0.000000 33 H 12.855860 4.172084 0.000000 34 H 12.089878 5.300681 3.922397 0.000000 35 H 13.471573 6.238827 7.399510 4.269486 0.000000 36 H 8.660007 6.851480 5.457116 4.524097 5.862724 37 H 6.613375 10.726156 7.218470 7.073976 10.205273 38 H 4.586313 12.531544 9.241725 8.945043 11.575065 39 H 2.679938 14.670110 11.580570 11.128105 13.302988 40 H 2.681376 13.371205 11.379717 10.386066 11.241537 41 H 4.602138 10.956334 8.960892 7.973757 9.107046 42 H 10.896213 4.603800 3.842370 4.549569 6.150285 43 H 10.667111 5.145416 2.774199 4.544774 7.263946 36 37 38 39 40 36 H 0.000000 37 H 5.549151 0.000000 38 H 6.625962 2.215026 0.000000 39 H 8.347276 4.664376 2.451773 0.000000 40 H 6.566637 6.342631 4.965592 4.311540 0.000000 41 H 4.134263 4.814781 4.308500 4.964203 2.477367 42 H 2.688872 7.067017 8.477506 10.388476 8.886850 43 H 3.310010 6.006033 7.640531 9.749235 9.011222 41 42 43 41 H 0.000000 42 H 6.525031 0.000000 43 H 6.646031 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): 0.3099646 0.0578091 0.0546210 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 2787.7248865888 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-59935.chk" B after Tr= -0.000033 0.000020 -0.000013 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 2693. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3365 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1332. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2501 1745. Error on total polarization charges = 0.01041 SCF Done: E(RB3LYP) = -1754.75209946 A.U. after 5 cycles NFock= 5 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 -0.000000951 -0.000000170 -0.000000418 2 9 -0.000000606 0.000002352 0.000000231 3 9 0.000001236 0.000000144 0.000000557 4 8 -0.000001175 0.000000174 -0.000000094 5 1 -0.000001077 0.000000589 -0.000000225 6 7 -0.000000690 -0.000000429 -0.000000480 7 7 -0.000000691 -0.000000684 -0.000000368 8 7 -0.000000108 -0.000000469 0.000000049 9 7 0.000000308 -0.000000191 0.000000079 10 7 0.000001681 -0.000000592 0.000000538 11 6 -0.000000641 -0.000000564 -0.000000484 12 6 -0.000002021 -0.000000706 -0.000000857 13 6 0.000000062 -0.000000952 -0.000000059 14 6 -0.000000265 -0.000000095 -0.000000387 15 6 0.000000035 0.000000510 0.000000191 16 6 -0.000000469 0.000001280 -0.000000006 17 6 -0.000000210 0.000001693 0.000000235 18 6 0.000000544 0.000001805 0.000000538 19 6 0.000001034 0.000001274 0.000000615 20 6 0.000000534 0.000000562 0.000000169 21 6 0.000000047 -0.000000077 0.000000048 22 6 -0.000000296 -0.000000122 -0.000000185 23 6 -0.000000953 -0.000000235 -0.000000474 24 6 -0.000000011 -0.000000263 -0.000000098 25 6 0.000000258 -0.000000343 0.000000059 26 6 -0.000000078 -0.000000455 -0.000000139 27 6 0.000000263 -0.000000493 0.000000033 28 6 0.000001001 -0.000000483 0.000000315 29 6 0.000001366 -0.000000366 0.000000445 30 6 0.000000992 -0.000000303 0.000000314 31 6 0.000001390 -0.000000570 0.000000341 32 1 -0.000000464 -0.000000478 -0.000000248 33 1 -0.000001654 -0.000000693 -0.000000749 34 1 -0.000001009 0.000001257 -0.000000149 35 1 0.000000704 0.000002246 0.000000692 36 1 0.000000664 -0.000000124 0.000000206 37 1 -0.000001225 -0.000000307 -0.000000531 38 1 -0.000000649 -0.000000486 -0.000000322 39 1 0.000000001 -0.000000600 -0.000000126 40 1 0.000001927 -0.000000338 0.000000650 41 1 0.000001275 -0.000000216 0.000000432 42 1 0.000000295 -0.000000917 0.000000028 43 1 -0.000000376 -0.000001169 -0.000000366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002352 RMS 0.000000748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000412 RMS 0.000000085 Search for a local minimum. Step number 41 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 41 DE= 8.19D-12 DEPred=-1.91D-11 R=-4.29D-01 Trust test=-4.29D-01 RLast= 9.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00032 0.00254 0.00410 0.00654 0.00917 Eigenvalues --- 0.01197 0.01468 0.01509 0.01598 0.01734 Eigenvalues --- 0.01757 0.01789 0.01955 0.02005 0.02016 Eigenvalues --- 0.02019 0.02077 0.02083 0.02088 0.02128 Eigenvalues --- 0.02132 0.02151 0.02159 0.02167 0.02245 Eigenvalues --- 0.02303 0.02325 0.02412 0.02432 0.02439 Eigenvalues --- 0.02550 0.03872 0.04363 0.04742 0.05126 Eigenvalues --- 0.05463 0.06475 0.06708 0.07118 0.07452 Eigenvalues --- 0.07826 0.08263 0.09412 0.11738 0.12857 Eigenvalues --- 0.14398 0.15302 0.15814 0.15963 0.15986 Eigenvalues --- 0.16000 0.16005 0.16008 0.16061 0.16121 Eigenvalues --- 0.16260 0.17503 0.18807 0.19683 0.22034 Eigenvalues --- 0.22481 0.22912 0.23085 0.23250 0.23784 Eigenvalues --- 0.23952 0.24156 0.24289 0.24673 0.24982 Eigenvalues --- 0.25000 0.25109 0.25299 0.25748 0.25870 Eigenvalues --- 0.26599 0.28440 0.31186 0.33268 0.33962 Eigenvalues --- 0.34422 0.34669 0.34979 0.35038 0.35292 Eigenvalues --- 0.35386 0.35408 0.35494 0.35577 0.35721 Eigenvalues --- 0.35945 0.36029 0.36335 0.36706 0.38252 Eigenvalues --- 0.39403 0.39691 0.40465 0.41441 0.41914 Eigenvalues --- 0.42386 0.42523 0.44179 0.44822 0.44965 Eigenvalues --- 0.45578 0.45944 0.46134 0.46214 0.47758 Eigenvalues --- 0.48158 0.49311 0.50549 0.50635 0.51224 Eigenvalues --- 0.52297 0.52929 0.53440 0.54397 0.55721 Eigenvalues --- 0.58880 0.65401 1.25630 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.39016941D-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: 0.37387 0.62613 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001894 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 3.38081 -0.00000 0.00000 -0.00000 -0.00000 3.38081 R2 3.20006 -0.00000 0.00000 -0.00000 -0.00000 3.20006 R3 2.56551 -0.00000 -0.00000 -0.00000 -0.00000 2.56551 R4 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R5 1.83169 -0.00000 -0.00000 -0.00000 -0.00000 1.83169 R6 2.68135 -0.00000 0.00000 -0.00000 -0.00000 2.68135 R7 2.57927 -0.00000 -0.00000 0.00000 -0.00000 2.57927 R8 2.50311 0.00000 0.00000 -0.00000 -0.00000 2.50311 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 2.55463 0.00000 0.00000 0.00000 0.00000 2.55463 R12 2.73978 -0.00000 -0.00000 -0.00000 -0.00000 2.73978 R13 2.54527 -0.00000 -0.00000 -0.00000 -0.00000 2.54527 R14 2.53648 -0.00000 -0.00000 0.00000 0.00000 2.53648 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 -0.00000 -0.00000 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 2.96816 0.00000 0.00000 0.00000 0.00000 2.96816 R22 2.80833 -0.00000 -0.00000 0.00000 -0.00000 2.80833 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 2.62670 R26 2.04579 -0.00000 -0.00000 -0.00000 -0.00000 2.04579 R27 2.64246 0.00000 0.00000 0.00000 0.00000 2.64246 R28 2.62420 0.00000 0.00000 -0.00000 0.00000 2.62420 R29 2.05904 0.00000 -0.00000 0.00000 0.00000 2.05904 R30 2.59130 0.00000 0.00000 -0.00000 -0.00000 2.59130 R31 2.61180 -0.00000 -0.00000 0.00000 -0.00000 2.61180 R32 2.04862 -0.00000 -0.00000 0.00000 -0.00000 2.04862 R33 2.66260 0.00000 0.00000 -0.00000 -0.00000 2.66260 R34 2.04247 -0.00000 0.00000 -0.00000 0.00000 2.04247 R35 2.78839 0.00000 0.00000 0.00000 0.00000 2.78839 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 1.90966 0.00000 0.00000 0.00000 0.00000 1.90966 A3 1.78924 0.00000 0.00000 -0.00000 0.00000 1.78924 A4 1.78549 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 2.11333 A7 2.25802 0.00000 0.00000 -0.00000 -0.00000 2.25802 A8 1.96367 -0.00000 0.00000 0.00000 0.00000 1.96367 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 2.12174 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 -0.00000 -0.00000 2.14130 A15 1.96608 -0.00000 -0.00000 0.00000 -0.00000 1.96608 A16 1.87672 -0.00000 -0.00000 0.00000 -0.00000 1.87672 A17 1.90431 0.00000 0.00000 -0.00000 0.00000 1.90431 A18 1.91815 -0.00000 -0.00000 0.00000 -0.00000 1.91815 A19 1.88414 0.00000 0.00000 -0.00000 0.00000 1.88414 A20 1.91424 -0.00000 -0.00000 -0.00000 -0.00000 1.91424 A21 1.83067 0.00000 0.00000 -0.00000 0.00000 1.83067 A22 1.95405 0.00000 0.00000 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0.00000 0.00000 0.00000 0.05837 D59 -3.14069 0.00000 0.00000 -0.00000 0.00000 -3.14069 D60 -0.04556 0.00000 0.00000 -0.00000 -0.00000 -0.04556 D61 0.05053 0.00000 0.00000 -0.00000 0.00000 0.05053 D62 -3.13752 0.00000 0.00000 -0.00000 -0.00000 -3.13752 D63 -3.11542 0.00000 -0.00000 0.00000 0.00000 -3.11542 D64 0.07331 0.00000 0.00000 0.00000 0.00000 0.07331 D65 0.07329 0.00000 0.00000 0.00000 0.00000 0.07329 D66 -3.02116 0.00000 0.00000 0.00000 0.00000 -3.02116 D67 -0.03429 -0.00000 -0.00000 -0.00000 -0.00000 -0.03429 D68 3.05789 -0.00000 -0.00000 -0.00000 -0.00000 3.05789 D69 3.07057 0.00000 -0.00000 -0.00000 -0.00000 3.07057 D70 -0.03123 0.00000 -0.00000 -0.00000 -0.00000 -0.03123 D71 0.06480 -0.00000 0.00000 0.00000 0.00000 0.06481 D72 -3.12964 -0.00000 0.00000 0.00000 0.00000 -3.12964 D73 -3.07518 -0.00000 0.00000 0.00000 0.00000 -3.07518 D74 0.01356 -0.00000 -0.00000 0.00000 0.00000 0.01356 D75 0.00378 0.00000 0.00000 -0.00000 0.00000 0.00378 D76 3.13672 0.00000 0.00000 -0.00000 0.00000 3.13672 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 -3.09277 -0.00000 -0.00001 -0.00001 -0.00002 -3.09278 D80 0.04897 -0.00000 -0.00001 -0.00000 -0.00002 0.04895 D81 0.05796 -0.00000 -0.00001 -0.00001 -0.00002 0.05794 D82 -3.08349 -0.00000 -0.00001 -0.00000 -0.00002 -3.08351 D83 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D84 0.00632 -0.00000 -0.00000 -0.00000 -0.00000 0.00632 D85 0.00202 0.00000 -0.00000 -0.00000 -0.00000 0.00202 D86 -3.13542 -0.00000 -0.00000 -0.00000 -0.00000 -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 3.13687 0.00000 0.00000 0.00000 0.00000 3.13687 D94 -0.00337 0.00000 0.00000 0.00000 0.00000 -0.00337 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 3.13938 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 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.236751D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176690 5.334115 7.729664 2 9 0 -0.350241 7.448854 1.367158 3 9 0 2.902104 10.173460 4.808732 4 8 0 2.670615 5.922654 5.014236 5 1 0 1.722397 5.726682 4.969562 6 7 0 5.256576 6.050105 1.667682 7 7 0 4.960323 8.130411 2.528367 8 7 0 4.756779 7.180515 3.485722 9 7 0 1.853441 7.720871 8.754256 10 7 0 -0.050925 9.151660 15.999476 11 6 0 5.256020 7.399772 1.464389 12 6 0 4.935179 5.952672 2.948989 13 6 0 4.376923 7.547803 4.835838 14 6 0 2.858119 7.325575 5.114050 15 6 0 1.977219 8.111078 4.077691 16 6 0 1.169404 7.414364 3.168654 17 6 0 0.428546 8.136954 2.240719 18 6 0 0.421765 9.535109 2.219574 19 6 0 1.247674 10.223563 3.098382 20 6 0 2.010420 9.506300 3.983880 21 6 0 2.502282 7.840483 6.461920 22 6 0 2.169715 7.117857 7.592156 23 6 0 1.760462 5.492727 9.363430 24 6 0 1.630343 6.842888 9.744711 25 6 0 1.271650 7.317442 11.095043 26 6 0 1.089219 6.424427 12.164653 27 6 0 0.749198 6.891364 13.427714 28 6 0 0.586033 8.270402 13.641431 29 6 0 0.767969 9.172692 12.578729 30 6 0 1.107474 8.695577 11.320534 31 6 0 0.234674 8.756461 14.942664 32 1 0 5.485476 7.855339 0.510734 33 1 0 4.821725 5.044082 3.521141 34 1 0 1.137522 6.332845 3.132674 35 1 0 -0.267750 10.037168 1.541539 36 1 0 2.501601 8.917423 6.586178 37 1 0 1.622190 4.614117 9.977532 38 1 0 1.214228 5.357041 12.023985 39 1 0 0.610970 6.195767 14.247453 40 1 0 0.642400 10.236706 12.744388 41 1 0 1.248208 9.386066 10.497890 42 1 0 4.628705 8.596355 4.973001 43 1 0 4.941678 6.938254 5.544477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165123 0.000000 3 F 5.698888 5.463118 0.000000 4 O 2.822036 4.975544 4.262062 0.000000 5 H 2.824651 4.498780 4.603413 0.969288 0.000000 6 N 6.837102 5.786468 5.693135 4.231177 4.847416 7 N 6.528504 5.478596 3.689224 4.036892 4.713970 8 N 5.298782 5.535519 3.761368 2.875874 3.677348 9 N 2.617419 7.713588 4.762568 4.229552 4.279938 10 N 9.376871 14.734106 11.618831 11.768975 11.684783 11 C 7.280307 5.607319 4.941547 4.633315 5.250901 12 C 5.553983 5.716329 5.040545 3.065029 3.802073 13 C 4.256250 5.864095 3.011628 2.363138 3.221936 14 C 3.357334 4.934367 2.864543 1.418911 1.966520 15 C 4.592191 3.633538 2.375553 2.479337 2.558459 16 C 5.113205 2.357096 3.647563 2.808025 2.529296 17 C 6.406281 1.357608 4.106158 4.197904 3.863942 18 C 7.147671 2.382240 3.641883 5.090903 4.874238 19 C 6.798422 3.639983 2.380114 4.918646 4.893732 20 C 5.609427 4.080813 1.385851 3.786821 3.916636 21 C 2.827554 5.852083 2.887156 2.408774 2.702500 22 C 1.789048 6.723863 4.197684 2.885322 3.002242 23 C 1.693398 8.498346 6.630074 4.464158 4.400257 24 C 2.575908 8.629792 6.088841 4.930151 4.904736 25 C 4.009795 9.863039 7.094570 6.393649 6.344699 26 C 4.694731 10.941088 8.452892 7.340372 7.256521 27 C 6.077049 12.123389 9.470692 8.684287 8.593249 28 C 6.789768 12.337314 9.327507 9.180735 9.108410 29 C 6.342917 11.398304 8.119663 8.450110 8.407457 30 C 5.033587 10.136516 6.914362 7.064128 7.037565 31 C 8.216522 13.650873 10.574481 10.608390 10.528800 32 H 8.331721 5.912215 5.524516 5.651570 6.210724 33 H 4.979156 6.096869 5.626131 2.761973 3.488510 34 H 4.817640 2.564364 4.546784 2.461485 2.020810 35 H 8.147815 2.595493 4.554239 6.133746 5.855965 36 H 3.775344 6.125999 2.212995 3.386474 3.660797 37 H 2.424619 9.277109 7.698114 5.238870 5.131043 38 H 4.400915 10.972293 8.837800 7.181752 7.082355 39 H 6.758365 12.976755 10.495751 9.464091 9.355991 40 H 7.178920 11.755800 8.251358 9.081847 9.052879 41 H 4.994343 9.469852 5.976778 6.639949 6.646680 42 H 4.924812 6.253700 2.344226 3.314286 4.084319 43 H 3.872139 6.761295 3.894578 2.543684 3.487435 6 7 8 9 10 6 N 0.000000 7 N 2.270731 0.000000 8 N 2.198384 1.363913 0.000000 9 N 8.036935 6.970089 6.039769 0.000000 10 N 15.594535 14.409245 13.549667 7.626728 0.000000 11 C 1.364892 1.324130 2.093586 8.051262 15.572461 12 C 1.324589 2.218130 1.351854 6.806230 14.332131 13 C 3.613045 2.450348 1.449829 4.663895 12.116312 14 C 4.388265 3.428232 2.505475 3.796938 11.414448 15 C 4.561790 3.361500 2.990372 4.694449 12.137757 16 C 4.562794 3.910723 3.608943 5.635672 13.005283 17 C 5.290858 4.540901 4.604172 6.680540 13.804453 18 C 5.985419 4.760991 5.093092 6.931323 13.793338 19 C 5.961204 4.299996 4.660900 6.214446 13.010517 20 C 5.277082 3.565602 3.633170 5.095968 12.196289 21 C 5.811739 4.647457 3.791578 2.385395 9.960072 22 C 6.765219 5.869814 4.853826 1.346898 8.930321 23 C 8.471011 7.994659 6.809846 2.311787 7.791406 24 C 8.889121 8.051218 7.004537 1.342247 6.875985 25 C 10.313142 9.362433 8.370582 2.445509 5.400651 26 C 11.300150 10.523965 9.452328 3.727681 4.841858 27 C 12.622302 11.750088 10.723223 4.873257 3.516119 28 C 13.042789 11.943793 11.032742 5.078659 2.596673 29 C 12.204470 10.939467 10.127297 4.232331 3.517463 30 C 10.834718 9.615927 8.774800 2.844697 4.841735 31 C 14.448841 13.298062 12.417510 6.479910 1.163874 32 H 2.156338 2.102925 3.136389 9.009185 16.499494 33 H 2.153251 3.245033 2.137714 6.584938 14.011558 34 H 4.380953 4.267346 3.733927 5.834497 13.225458 35 H 6.814012 5.651752 6.098049 7.866892 14.486653 36 H 6.324792 4.809420 4.208978 2.559768 9.756047 37 H 9.182833 8.888054 7.652165 3.346908 7.723498 38 H 11.138848 10.577881 9.422137 4.085023 5.639528 39 H 13.410947 12.648980 11.574641 5.834799 3.499284 40 H 12.708724 11.289288 10.582595 4.870031 3.500518 41 H 10.255155 8.880864 8.145245 2.485848 5.657751 42 H 4.219330 2.510639 2.057426 4.771421 11.991266 43 H 3.989675 3.243224 2.081190 4.522431 11.795434 11 12 13 14 15 11 C 0.000000 12 C 2.097873 0.000000 13 C 3.487318 2.533040 0.000000 14 C 4.367546 3.299474 1.559984 0.000000 15 C 4.252744 3.831737 2.578884 1.570682 0.000000 16 C 4.427771 4.045474 3.617386 2.577636 1.401543 17 C 4.944757 5.057912 4.761451 3.849311 2.402816 18 C 5.338538 5.808340 5.141740 4.381308 2.810676 19 C 5.168226 5.644513 4.468852 3.880050 2.440056 20 C 4.617274 4.717361 3.187771 2.598354 1.398767 21 C 5.722990 4.671563 2.498816 1.486104 2.456311 22 C 6.866897 5.528512 3.557233 2.580321 3.657186 23 C 8.845937 7.171851 5.618567 4.756197 5.902693 24 C 9.056456 7.608960 5.669008 4.814919 5.817538 25 C 10.422642 9.035610 6.990954 6.187829 7.097247 26 C 11.524286 9.997122 8.110642 7.324758 8.308568 27 C 12.794181 11.322865 9.349419 8.587962 9.508873 28 C 13.070850 11.773498 9.614128 8.875319 9.665708 29 C 12.116699 10.975703 8.695814 7.968814 8.651992 30 C 10.771868 9.605084 7.352413 6.592580 7.318257 31 C 14.447090 13.183483 10.989404 10.272855 11.022732 32 H 1.081503 3.141346 4.475487 5.326741 5.009635 33 H 3.157232 1.079707 2.862672 3.405630 4.219884 34 H 4.569850 3.821057 3.856243 2.805677 2.181802 35 H 6.121588 6.762728 6.214686 5.466867 3.896380 36 H 6.010225 5.285943 2.907986 2.197327 2.686573 37 H 9.666343 7.884671 6.529324 5.703768 6.867525 38 H 11.489730 9.826282 8.153008 7.370530 8.444553 39 H 13.654041 12.100131 10.226872 9.473394 10.438348 40 H 12.512876 11.520883 9.149975 8.462042 9.022842 41 H 10.080280 9.075674 6.725095 5.985246 6.586047 42 H 3.759746 3.343592 1.087046 2.183976 2.840326 43 H 4.118122 2.776324 1.092093 2.162522 3.509272 16 17 18 19 20 16 C 0.000000 17 C 1.389990 0.000000 18 C 2.440754 1.398331 0.000000 19 C 2.811168 2.400103 1.388668 0.000000 20 C 2.397519 2.723241 2.374327 1.371259 0.000000 21 C 3.578232 4.712411 5.019742 4.308886 3.026146 22 C 4.544876 5.719100 6.145166 5.539816 4.330091 23 C 6.512855 7.713556 8.316709 7.867311 6.716458 24 C 6.616916 7.709009 8.083094 7.466531 6.358097 25 C 7.927640 8.932047 9.187725 8.508389 7.476999 26 C 9.050657 10.092260 10.441573 9.831369 8.790427 27 C 10.280973 11.260691 11.520373 10.864949 9.880008 28 C 10.523885 11.402580 11.492836 10.742834 9.839950 29 C 9.581355 10.395307 10.371272 9.550467 8.690593 30 C 8.252181 9.122283 9.165287 8.364101 7.436335 31 C 11.887062 12.718521 12.748267 11.977711 11.127015 32 H 5.087974 5.352074 5.602047 5.501216 5.183091 33 H 4.368287 5.523166 6.420518 6.307106 5.294238 34 H 1.082586 2.133785 3.405958 3.892428 3.399606 35 H 3.404706 2.141144 1.089599 2.180599 3.381850 36 H 3.964013 4.877469 4.875908 3.929765 2.712930 37 H 7.376124 8.584488 9.265154 8.884190 7.746485 38 H 9.091285 10.200859 10.686942 10.166147 9.082597 39 H 11.159597 12.164010 12.484265 11.871407 10.874696 40 H 9.996901 10.713625 10.550480 9.664986 8.896711 41 H 7.590225 8.391245 8.320801 7.446752 6.559554 42 H 4.076706 5.031675 5.114779 4.194446 2.943090 43 H 4.483443 5.720145 6.182900 5.515641 4.197928 21 22 23 24 25 21 C 0.000000 22 C 1.382107 0.000000 23 C 3.805393 2.438432 0.000000 24 C 3.540084 2.236074 1.408985 0.000000 25 C 4.822225 3.621681 2.562617 1.475553 0.000000 26 C 6.043437 4.749321 3.027455 2.514765 1.405285 27 C 7.245441 6.010233 4.415568 3.787251 2.428138 28 C 7.443266 6.358470 5.234123 4.279346 2.803978 29 C 6.495996 5.572535 4.986515 3.768731 2.428368 30 C 5.126676 4.185495 3.809842 2.487784 1.406078 31 C 8.826328 7.775563 6.641373 5.712124 4.236777 32 H 6.657047 7.853960 9.890798 10.057507 11.404966 33 H 4.674169 5.282694 6.610972 7.221734 8.668055 34 H 3.901208 4.644206 6.317926 6.649967 8.024135 35 H 6.058767 7.146578 9.270792 9.005455 10.051671 36 H 1.084085 2.088200 4.471125 3.878031 4.939897 37 H 4.852166 3.501216 1.080831 2.240912 2.946129 38 H 6.226005 4.863594 2.719437 2.752450 2.170117 39 H 8.179039 6.897312 5.066485 4.661820 3.410622 40 H 6.976421 6.213325 5.931802 4.635957 3.411509 41 H 4.500064 3.799637 4.087480 2.679751 2.153218 42 H 2.703682 3.884914 6.093865 5.902037 7.098227 43 H 2.757965 3.450946 5.176301 5.349393 6.664958 26 27 28 29 30 26 C 0.000000 27 C 1.388872 0.000000 28 C 2.416959 1.405006 0.000000 29 C 2.797789 2.434253 1.405903 0.000000 30 C 2.423013 2.797097 2.416451 1.387788 0.000000 31 C 3.726388 2.457314 1.432799 2.458829 3.726299 32 H 12.537480 13.791662 14.021127 13.024084 11.692933 33 H 9.515632 10.869135 11.435492 10.747942 9.378678 34 H 9.032573 10.317490 10.700105 9.870626 8.521999 35 H 11.302382 12.337399 12.257969 11.119334 9.965935 36 H 6.271303 7.347275 7.339253 6.243501 4.940338 37 H 2.888733 4.225130 5.278844 5.317568 4.327459 38 H 1.083849 2.130928 3.390934 3.881506 3.413512 39 H 2.149200 1.083944 2.161480 3.416339 3.881033 40 H 3.881908 3.416087 2.161993 1.084129 2.149123 41 H 3.402159 3.880260 3.400740 2.146171 1.083202 42 H 8.304522 9.457258 9.570325 8.548950 7.259483 43 H 7.676731 8.928858 9.290152 8.478989 7.152073 31 32 33 34 35 31 C 0.000000 32 H 15.383872 0.000000 33 H 12.855892 4.172084 0.000000 34 H 12.089868 5.300685 3.922394 0.000000 35 H 13.471555 6.238793 7.399493 4.269486 0.000000 36 H 8.660007 6.851463 5.457123 4.524096 5.862723 37 H 6.613376 10.726171 7.218509 7.073967 10.205260 38 H 4.586313 12.531560 9.241771 8.945027 11.575040 39 H 2.679938 14.670120 11.580613 11.128089 13.302961 40 H 2.681376 13.371185 11.379736 10.386064 11.241531 41 H 4.602138 10.956315 8.960908 7.973758 9.107046 42 H 10.896206 4.603801 3.842368 4.549576 6.150297 43 H 10.667131 5.145418 2.774196 4.544768 7.263947 36 37 38 39 40 36 H 0.000000 37 H 5.549151 0.000000 38 H 6.625964 2.215026 0.000000 39 H 8.347277 4.664377 2.451773 0.000000 40 H 6.566635 6.342632 4.965592 4.311540 0.000000 41 H 4.134261 4.814783 4.308500 4.964203 2.477367 42 H 2.688865 7.067013 8.477511 10.388478 8.886835 43 H 3.310019 6.006046 7.640560 9.749262 9.011232 41 42 43 41 H 0.000000 42 H 6.525013 0.000000 43 H 6.646036 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): 0.3099654 0.0578090 0.0546211 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 2787.7254939287 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-59935.chk" B after Tr= 0.000023 -0.000014 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2943. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1989 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2943. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 1966 1850. Error on total polarization charges = 0.01041 SCF Done: E(RB3LYP) = -1754.75209946 A.U. after 5 cycles NFock= 5 Conv=0.53D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001049 -0.000000149 -0.000000454 2 9 -0.000000621 0.000002331 0.000000208 3 9 0.000001107 0.000000023 0.000000421 4 8 -0.000001041 0.000000113 -0.000000324 5 1 -0.000001138 0.000000595 -0.000000300 6 7 -0.000001227 -0.000000616 -0.000000517 7 7 -0.000000207 -0.000000545 -0.000000223 8 7 -0.000000461 -0.000000716 -0.000000334 9 7 0.000000254 -0.000000183 0.000000064 10 7 0.000001686 -0.000000604 0.000000507 11 6 -0.000000641 -0.000000496 -0.000000321 12 6 -0.000001334 -0.000000689 -0.000000634 13 6 -0.000000209 -0.000000739 -0.000000160 14 6 -0.000000342 -0.000000031 -0.000000166 15 6 -0.000000001 0.000000643 0.000000114 16 6 -0.000000440 0.000001221 0.000000075 17 6 -0.000000163 0.000001815 0.000000286 18 6 0.000000536 0.000001782 0.000000536 19 6 0.000000972 0.000001150 0.000000588 20 6 0.000000700 0.000000637 0.000000375 21 6 0.000000092 -0.000000091 0.000000017 22 6 -0.000000185 -0.000000147 -0.000000122 23 6 -0.000000844 -0.000000275 -0.000000367 24 6 -0.000000106 -0.000000242 -0.000000066 25 6 0.000000273 -0.000000344 0.000000031 26 6 -0.000000081 -0.000000449 -0.000000115 27 6 0.000000283 -0.000000512 -0.000000002 28 6 0.000001006 -0.000000474 0.000000272 29 6 0.000001356 -0.000000374 0.000000443 30 6 0.000000991 -0.000000299 0.000000316 31 6 0.000001375 -0.000000538 0.000000424 32 1 -0.000000477 -0.000000473 -0.000000284 33 1 -0.000001632 -0.000000691 -0.000000756 34 1 -0.000001013 0.000001242 -0.000000152 35 1 0.000000726 0.000002260 0.000000701 36 1 0.000000647 -0.000000115 0.000000223 37 1 -0.000001219 -0.000000321 -0.000000504 38 1 -0.000000636 -0.000000494 -0.000000334 39 1 0.000000008 -0.000000608 -0.000000109 40 1 0.000001915 -0.000000335 0.000000651 41 1 0.000001263 -0.000000214 0.000000428 42 1 0.000000317 -0.000000887 -0.000000047 43 1 -0.000000440 -0.000001162 -0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002331 RMS 0.000000734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000057 RMS 0.000000015 Search for a local minimum. Step number 42 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 42 DE= -2.59D-11 DEPred=-2.24D-11 R= 1.16D+00 Trust test= 1.16D+00 RLast= 6.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00036 0.00288 0.00361 0.00657 0.00920 Eigenvalues --- 0.01191 0.01468 0.01510 0.01599 0.01734 Eigenvalues --- 0.01757 0.01790 0.01954 0.02002 0.02016 Eigenvalues --- 0.02019 0.02077 0.02083 0.02088 0.02128 Eigenvalues --- 0.02132 0.02152 0.02159 0.02167 0.02246 Eigenvalues --- 0.02311 0.02327 0.02413 0.02431 0.02437 Eigenvalues --- 0.02554 0.03920 0.04313 0.04750 0.05135 Eigenvalues --- 0.05465 0.06471 0.06677 0.07132 0.07452 Eigenvalues --- 0.07811 0.08263 0.09409 0.11666 0.12856 Eigenvalues --- 0.14441 0.15284 0.15810 0.15962 0.15986 Eigenvalues --- 0.16000 0.16005 0.16008 0.16058 0.16121 Eigenvalues --- 0.16254 0.17516 0.18810 0.19720 0.22034 Eigenvalues --- 0.22468 0.22912 0.23089 0.23239 0.23787 Eigenvalues --- 0.23953 0.24155 0.24291 0.24664 0.24976 Eigenvalues --- 0.25016 0.25107 0.25315 0.25750 0.25865 Eigenvalues --- 0.26604 0.28452 0.31183 0.33263 0.34016 Eigenvalues --- 0.34420 0.34641 0.34976 0.35038 0.35288 Eigenvalues --- 0.35386 0.35408 0.35492 0.35575 0.35723 Eigenvalues --- 0.35946 0.36035 0.36326 0.36596 0.38297 Eigenvalues --- 0.39395 0.39683 0.40455 0.41445 0.41917 Eigenvalues --- 0.42397 0.42551 0.44199 0.44823 0.44965 Eigenvalues --- 0.45563 0.45941 0.46133 0.46207 0.47778 Eigenvalues --- 0.48141 0.49313 0.50506 0.50640 0.51191 Eigenvalues --- 0.52242 0.52930 0.53479 0.54418 0.55745 Eigenvalues --- 0.58896 0.65438 1.25632 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-3.89931474D-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= 3.61789531D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004235 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 3.38081 -0.00000 0.00000 0.00000 0.00000 3.38081 R2 3.20006 0.00000 0.00000 -0.00000 -0.00000 3.20006 R3 2.56551 0.00000 0.00000 0.00000 0.00000 2.56551 R4 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R5 1.83169 -0.00000 0.00000 0.00000 0.00000 1.83169 R6 2.68135 -0.00000 0.00000 0.00000 0.00000 2.68135 R7 2.57927 0.00000 0.00000 0.00000 0.00000 2.57927 R8 2.50311 -0.00000 0.00000 -0.00000 -0.00000 2.50311 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 2.55463 -0.00000 0.00000 0.00000 0.00000 2.55463 R12 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R13 2.54527 0.00000 0.00000 0.00000 0.00000 2.54527 R14 2.53648 0.00000 0.00000 -0.00000 -0.00000 2.53648 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 0.00000 0.00000 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 2.96816 0.00000 0.00000 -0.00000 -0.00000 2.96816 R22 2.80833 -0.00000 0.00000 0.00000 0.00000 2.80833 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 2.62670 R26 2.04579 0.00000 0.00000 -0.00000 -0.00000 2.04579 R27 2.64246 -0.00000 0.00000 -0.00000 -0.00000 2.64246 R28 2.62420 -0.00000 0.00000 0.00000 0.00000 2.62420 R29 2.05904 0.00000 0.00000 -0.00000 -0.00000 2.05904 R30 2.59130 -0.00000 0.00000 -0.00000 -0.00000 2.59130 R31 2.61180 -0.00000 0.00000 -0.00000 -0.00000 2.61180 R32 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R33 2.66260 0.00000 0.00000 -0.00000 -0.00000 2.66260 R34 2.04247 0.00000 0.00000 -0.00000 -0.00000 2.04247 R35 2.78839 -0.00000 0.00000 -0.00000 -0.00000 2.78839 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 1.90966 -0.00000 0.00000 -0.00000 -0.00000 1.90966 A3 1.78924 0.00000 0.00000 0.00000 0.00000 1.78924 A4 1.78549 -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 2.11333 A7 2.25802 0.00000 0.00000 0.00000 0.00000 2.25802 A8 1.96367 -0.00000 0.00000 -0.00000 -0.00000 1.96367 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 2.12174 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 -0.00000 -0.00000 2.14130 A15 1.96608 -0.00000 0.00000 0.00000 0.00000 1.96608 A16 1.87672 0.00000 0.00000 -0.00000 -0.00000 1.87672 A17 1.90431 0.00000 0.00000 0.00000 0.00000 1.90431 A18 1.91815 -0.00000 0.00000 -0.00000 -0.00000 1.91815 A19 1.88414 0.00000 0.00000 0.00000 0.00000 1.88414 A20 1.91424 -0.00000 0.00000 -0.00000 -0.00000 1.91424 A21 1.83067 0.00000 0.00000 0.00000 0.00000 1.83067 A22 1.95405 0.00000 0.00000 0.00000 0.00000 1.95405 A23 1.95491 -0.00000 0.00000 -0.00000 -0.00000 1.95491 A24 1.93598 -0.00000 0.00000 -0.00000 -0.00000 1.93598 A25 1.92359 -0.00000 0.00000 -0.00000 -0.00000 1.92359 A26 1.86594 0.00000 0.00000 0.00000 0.00000 1.86594 A27 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A28 2.12913 -0.00000 0.00000 0.00000 0.00000 2.12913 A29 2.05559 -0.00000 0.00000 -0.00000 -0.00000 2.05559 A30 2.07348 -0.00000 0.00000 0.00000 0.00000 2.07348 A31 2.13548 0.00000 0.00000 -0.00000 -0.00000 2.13548 A32 2.07311 -0.00000 0.00000 0.00000 0.00000 2.07311 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 2.07516 -0.00000 0.00000 -0.00000 -0.00000 2.07516 A37 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 A38 2.14330 0.00000 0.00000 0.00000 0.00000 2.14330 A39 2.07164 0.00000 0.00000 0.00000 0.00000 2.07164 A40 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 A41 2.08339 -0.00000 0.00000 -0.00000 -0.00000 2.08339 A42 2.15538 -0.00000 0.00000 0.00000 0.00000 2.15538 A43 2.23719 -0.00000 0.00000 -0.00000 -0.00000 2.23719 A44 2.03567 0.00000 0.00000 0.00000 0.00000 2.03567 A45 2.01033 0.00000 0.00000 0.00000 0.00000 2.01033 A46 1.96165 0.00000 0.00000 0.00000 0.00000 1.96165 A47 2.19347 -0.00000 0.00000 -0.00000 -0.00000 2.19347 A48 2.12702 0.00000 0.00000 0.00000 0.00000 2.12702 A49 1.95361 -0.00000 0.00000 -0.00000 -0.00000 1.95361 A50 2.09841 0.00000 0.00000 0.00000 0.00000 2.09841 A51 2.23115 0.00000 0.00000 -0.00000 -0.00000 2.23115 A52 1.99519 -0.00000 0.00000 0.00000 0.00000 1.99520 A53 2.10055 0.00000 0.00000 0.00000 0.00000 2.10055 A54 2.18741 0.00000 0.00000 -0.00000 -0.00000 2.18741 A55 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A56 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A57 2.07787 0.00000 0.00000 0.00000 0.00000 2.07787 A58 2.10636 -0.00000 0.00000 -0.00000 -0.00000 2.10636 A59 2.10838 -0.00000 0.00000 -0.00000 -0.00000 2.10838 A60 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 A61 2.09064 0.00000 0.00000 -0.00000 -0.00000 2.09064 A62 2.09812 -0.00000 0.00000 0.00000 0.00000 2.09812 A63 2.09442 -0.00000 0.00000 -0.00000 -0.00000 2.09442 A64 2.09430 -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 2.09014 0.00000 0.00000 -0.00000 -0.00000 2.09014 A68 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A69 2.09935 -0.00000 0.00000 0.00000 0.00000 2.09935 A70 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A71 2.08039 0.00000 0.00000 0.00000 0.00000 2.08039 A72 2.09575 0.00000 0.00000 0.00000 0.00000 2.09575 A73 3.14195 -0.00000 0.00000 0.00000 0.00000 3.14195 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00681 -0.00000 0.00000 0.00000 0.00000 -0.00681 D2 3.08624 -0.00000 0.00000 -0.00000 -0.00000 3.08624 D3 0.00170 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D4 3.13770 0.00000 0.00000 -0.00001 -0.00001 3.13769 D5 -2.91227 -0.00000 0.00000 -0.00000 -0.00000 -2.91227 D6 -0.81136 -0.00000 0.00000 -0.00000 -0.00000 -0.81136 D7 1.28448 0.00000 0.00000 0.00000 0.00000 1.28448 D8 0.00205 0.00000 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0.00000 0.00000 0.00007 0.00007 -3.08344 D83 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D84 0.00632 0.00000 0.00000 0.00001 0.00001 0.00632 D85 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D86 -3.13542 0.00000 0.00000 0.00001 0.00001 -3.13541 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 3.13687 -0.00000 0.00000 -0.00001 -0.00001 3.13687 D94 -0.00337 -0.00000 0.00000 -0.00000 -0.00000 -0.00337 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 3.13938 -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 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-4.014332D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176660 5.334116 7.729660 2 9 0 -0.350223 7.448880 1.367132 3 9 0 2.902116 10.173457 4.808734 4 8 0 2.670591 5.922653 5.014235 5 1 0 1.722371 5.726689 4.969557 6 7 0 5.256572 6.050096 1.667689 7 7 0 4.960333 8.130401 2.528382 8 7 0 4.756774 7.180502 3.485731 9 7 0 1.853430 7.720873 8.754256 10 7 0 -0.050901 9.151653 15.999488 11 6 0 5.256031 7.399764 1.464403 12 6 0 4.935164 5.952660 2.948992 13 6 0 4.376914 7.547787 4.835846 14 6 0 2.858107 7.325572 5.114050 15 6 0 1.977221 8.111083 4.077684 16 6 0 1.169407 7.414376 3.168641 17 6 0 0.428563 8.136973 2.240700 18 6 0 0.421793 9.535128 2.219555 19 6 0 1.247701 10.223574 3.098371 20 6 0 2.010433 9.506305 3.983875 21 6 0 2.502269 7.840482 6.461919 22 6 0 2.169696 7.117858 7.592153 23 6 0 1.760438 5.492729 9.363427 24 6 0 1.630331 6.842890 9.744711 25 6 0 1.271647 7.317444 11.095044 26 6 0 1.089293 6.424432 12.164671 27 6 0 0.749278 6.891367 13.427734 28 6 0 0.586044 8.270399 13.641437 29 6 0 0.767905 9.172686 12.578719 30 6 0 1.107404 8.695573 11.320522 31 6 0 0.234692 8.756456 14.942673 32 1 0 5.485499 7.855334 0.510752 33 1 0 4.821697 5.044068 3.521140 34 1 0 1.137516 6.332858 3.132660 35 1 0 -0.267711 10.037193 1.541514 36 1 0 2.501594 8.917423 6.586176 37 1 0 1.622156 4.614120 9.977528 38 1 0 1.214361 5.357051 12.024014 39 1 0 0.611110 6.195774 14.247487 40 1 0 0.642282 10.236695 12.744368 41 1 0 1.248081 9.386059 10.497865 42 1 0 4.628705 8.596336 4.973015 43 1 0 4.941660 6.938230 5.544486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165132 0.000000 3 F 5.698887 5.463118 0.000000 4 O 2.822034 4.975544 4.262062 0.000000 5 H 2.824652 4.498783 4.603413 0.969288 0.000000 6 N 6.837103 5.786457 5.693131 4.231183 4.847422 7 N 6.528502 5.478593 3.689220 4.036897 4.713975 8 N 5.298779 5.535513 3.761366 2.875877 3.677351 9 N 2.617419 7.713602 4.762568 4.229551 4.279941 10 N 9.376869 14.734139 11.618836 11.768974 11.684787 11 C 7.280307 5.607313 4.941543 4.633321 5.250908 12 C 5.553983 5.716317 5.040541 3.065032 3.802076 13 C 4.256244 5.864093 3.011629 2.363138 3.221936 14 C 3.357333 4.934367 2.864543 1.418911 1.966520 15 C 4.592194 3.633538 2.375553 2.479337 2.558460 16 C 5.113211 2.357096 3.647563 2.808025 2.529299 17 C 6.406288 1.357608 4.106158 4.197904 3.863944 18 C 7.147678 2.382240 3.641883 5.090903 4.874240 19 C 6.798426 3.639983 2.380114 4.918646 4.893733 20 C 5.609429 4.080813 1.385851 3.786821 3.916637 21 C 2.827554 5.852086 2.887156 2.408774 2.702500 22 C 1.789048 6.723872 4.197684 2.885320 3.002243 23 C 1.693398 8.498361 6.630074 4.464156 4.400259 24 C 2.575908 8.629811 6.088841 4.930150 4.904739 25 C 4.009795 9.863063 7.094571 6.393648 6.344702 26 C 4.694730 10.941140 8.452889 7.340370 7.256535 27 C 6.077047 12.123442 9.470691 8.684286 8.593262 28 C 6.789767 12.337344 9.327511 9.180733 9.108414 29 C 6.342916 11.398307 8.119672 8.450109 8.407452 30 C 5.033587 10.136513 6.914371 7.064128 7.037557 31 C 8.216521 13.650904 10.574486 10.608389 10.528804 32 H 8.331722 5.912212 5.524510 5.651577 6.210733 33 H 4.979155 6.096853 5.626129 2.761974 3.488510 34 H 4.817646 2.564364 4.546784 2.461485 2.020813 35 H 8.147824 2.595493 4.554239 6.133747 5.855967 36 H 3.775344 6.126002 2.212994 3.386474 3.660796 37 H 2.424619 9.277125 7.698114 5.238869 5.131045 38 H 4.400912 10.972365 8.837791 7.181749 7.082378 39 H 6.758363 12.976824 10.495748 9.464090 9.356010 40 H 7.178920 11.755784 8.251372 9.081847 9.052868 41 H 4.994343 9.469821 5.976792 6.639948 6.646663 42 H 4.924804 6.253701 2.344229 3.314286 4.084319 43 H 3.872130 6.761292 3.894582 2.543682 3.487434 6 7 8 9 10 6 N 0.000000 7 N 2.270731 0.000000 8 N 2.198384 1.363914 0.000000 9 N 8.036934 6.970084 6.039765 0.000000 10 N 15.594531 14.409237 13.549660 7.626729 0.000000 11 C 1.364892 1.324130 2.093586 8.051259 15.572455 12 C 1.324589 2.218130 1.351854 6.806229 14.332126 13 C 3.613046 2.450348 1.449829 4.663889 12.116304 14 C 4.388266 3.428233 2.505475 3.796938 11.414450 15 C 4.561786 3.361499 2.990369 4.694455 12.137770 16 C 4.562788 3.910722 3.608939 5.635683 13.005303 17 C 5.290848 4.540898 4.604166 6.680553 13.804481 18 C 5.985407 4.760985 5.093085 6.931336 13.793369 19 C 5.961193 4.299989 4.660893 6.214456 13.010542 20 C 5.277075 3.565597 3.633166 5.095975 12.196304 21 C 5.811739 4.647456 3.791578 2.385395 9.960074 22 C 6.765220 5.869811 4.853823 1.346898 8.930322 23 C 8.471010 7.994654 6.809840 2.311787 7.791404 24 C 8.889118 8.051211 7.004531 1.342247 6.875985 25 C 10.313139 9.362426 8.370574 2.445510 5.400650 26 C 11.300132 10.523942 9.452305 3.727680 4.841858 27 C 12.622286 11.750067 10.723202 4.873257 3.516119 28 C 13.042785 11.943785 11.032735 5.078660 2.596673 29 C 12.204478 10.939474 10.127305 4.232333 3.517463 30 C 10.834728 9.615935 8.774810 2.844700 4.841735 31 C 14.448836 13.298054 12.417503 6.479911 1.163874 32 H 2.156338 2.102925 3.136389 9.009182 16.499488 33 H 2.153251 3.245033 2.137714 6.584937 14.011554 34 H 4.380949 4.267346 3.733923 5.834506 13.225476 35 H 6.813998 5.651744 6.098041 7.866907 14.486690 36 H 6.324792 4.809418 4.208977 2.559769 9.756051 37 H 9.182833 8.888050 7.652161 3.346908 7.723492 38 H 11.138818 10.577845 9.422099 4.085019 5.639528 39 H 13.410923 12.648950 11.574610 5.834798 3.499284 40 H 12.708741 11.289305 10.582614 4.870034 3.500517 41 H 10.255177 8.880887 8.145271 2.485853 5.657751 42 H 4.219329 2.510638 2.057426 4.771412 11.991254 43 H 3.989675 3.243224 2.081190 4.522424 11.795422 11 12 13 14 15 11 C 0.000000 12 C 2.097873 0.000000 13 C 3.487318 2.533040 0.000000 14 C 4.367547 3.299474 1.559985 0.000000 15 C 4.252742 3.831731 2.578883 1.570682 0.000000 16 C 4.427769 4.045465 3.617384 2.577636 1.401543 17 C 4.944751 5.057901 4.761449 3.849311 2.402816 18 C 5.338529 5.808328 5.141739 4.381308 2.810676 19 C 5.168217 5.644503 4.468852 3.880050 2.440056 20 C 4.617268 4.717354 3.187771 2.598354 1.398767 21 C 5.722989 4.671564 2.498815 1.486104 2.456313 22 C 6.866896 5.528512 3.557229 2.580320 3.657189 23 C 8.845934 7.171848 5.618559 4.756196 5.902698 24 C 9.056451 7.608957 5.668999 4.814918 5.817545 25 C 10.422637 9.035605 6.990945 6.187828 7.097256 26 C 11.524267 9.997102 8.110614 7.324754 8.308584 27 C 12.794162 11.322846 9.349394 8.587959 9.508890 28 C 13.070844 11.773493 9.614120 8.875320 9.665719 29 C 12.116706 10.975712 8.695822 7.968818 8.651996 30 C 10.771876 9.605094 7.352424 6.592584 7.318259 31 C 14.447084 13.183478 10.989396 10.272856 11.022744 32 H 1.081503 3.141346 4.475487 5.326743 5.009634 33 H 3.157232 1.079707 2.862672 3.405629 4.219877 34 H 4.569850 3.821049 3.856241 2.805676 2.181802 35 H 6.121577 6.762715 6.214685 5.466867 3.896380 36 H 6.010223 5.285943 2.907986 2.197327 2.686575 37 H 9.666341 7.884670 6.529317 5.703767 6.867530 38 H 11.489699 9.826248 8.152964 7.370522 8.444573 39 H 13.654015 12.100104 10.226837 9.473389 10.438369 40 H 12.512892 11.520902 9.149995 8.462049 9.022843 41 H 10.080301 9.075698 6.725124 5.985253 6.586040 42 H 3.759745 3.343592 1.087046 2.183976 2.840327 43 H 4.118121 2.776325 1.092093 2.162522 3.509272 16 17 18 19 20 16 C 0.000000 17 C 1.389990 0.000000 18 C 2.440754 1.398331 0.000000 19 C 2.811168 2.400102 1.388668 0.000000 20 C 2.397519 2.723241 2.374327 1.371259 0.000000 21 C 3.578234 4.712414 5.019746 4.308889 3.026148 22 C 4.544883 5.719107 6.145174 5.539822 4.330095 23 C 6.512865 7.713570 8.316722 7.867320 6.716463 24 C 6.616928 7.709025 8.083110 7.466543 6.358104 25 C 7.927655 8.932067 9.187746 8.508405 7.477008 26 C 9.050689 10.092302 10.441615 9.831398 8.790442 27 C 10.281003 11.260733 11.520416 10.864979 9.880025 28 C 10.523903 11.402605 11.492863 10.742855 9.839962 29 C 9.581358 10.395311 10.371279 9.550475 8.690600 30 C 8.252180 9.122282 9.165289 8.364105 7.436340 31 C 11.887081 12.718548 12.748296 11.977734 11.127030 32 H 5.087973 5.352069 5.602038 5.501206 5.183085 33 H 4.368276 5.523152 6.420505 6.307096 5.294231 34 H 1.082586 2.133785 3.405958 3.892428 3.399606 35 H 3.404706 2.141144 1.089599 2.180599 3.381850 36 H 3.964015 4.877471 4.875911 3.929767 2.712931 37 H 7.376134 8.584501 9.265167 8.884199 7.746490 38 H 9.091328 10.200916 10.686997 10.166183 9.082615 39 H 11.159637 12.164066 12.484320 11.871445 10.874716 40 H 9.996894 10.713615 10.550474 9.664986 8.896716 41 H 7.590207 8.391221 8.320780 7.446741 6.559551 42 H 4.076707 5.031675 5.114781 4.194447 2.943092 43 H 4.483441 5.720143 6.182899 5.515641 4.197929 21 22 23 24 25 21 C 0.000000 22 C 1.382107 0.000000 23 C 3.805392 2.438431 0.000000 24 C 3.540083 2.236074 1.408985 0.000000 25 C 4.822225 3.621681 2.562615 1.475553 0.000000 26 C 6.043433 4.749319 3.027454 2.514764 1.405285 27 C 7.245439 6.010232 4.415566 3.787251 2.428138 28 C 7.443267 6.358470 5.234121 4.279345 2.803978 29 C 6.496001 5.572537 4.986512 3.768731 2.428368 30 C 5.126681 4.185497 3.809840 2.487784 1.406078 31 C 8.826330 7.775563 6.641370 5.712124 4.236777 32 H 6.657047 7.853959 9.890796 10.057503 11.404961 33 H 4.674170 5.282695 6.610970 7.221732 8.668052 34 H 3.901211 4.644212 6.317936 6.649979 8.024149 35 H 6.058771 7.146587 9.270807 9.005474 10.051696 36 H 1.084085 2.088200 4.471125 3.878031 4.939898 37 H 4.852166 3.501216 1.080831 2.240911 2.946126 38 H 6.225998 4.863589 2.719436 2.752449 2.170117 39 H 8.179035 6.897310 5.066484 4.661820 3.410622 40 H 6.976428 6.213328 5.931799 4.635957 3.411509 41 H 4.500073 3.799641 4.087478 2.679751 2.153218 42 H 2.703679 3.884908 6.093853 5.902025 7.098214 43 H 2.757965 3.450941 5.176288 5.349381 6.664946 26 27 28 29 30 26 C 0.000000 27 C 1.388872 0.000000 28 C 2.416959 1.405006 0.000000 29 C 2.797789 2.434253 1.405903 0.000000 30 C 2.423014 2.797097 2.416451 1.387788 0.000000 31 C 3.726388 2.457315 1.432799 2.458829 3.726299 32 H 12.537462 13.791644 14.021121 13.024091 11.692940 33 H 9.515613 10.869118 11.435488 10.747951 9.378690 34 H 9.032605 10.317520 10.700121 9.870627 8.521997 35 H 11.302432 12.337452 12.258001 11.119342 9.965936 36 H 6.271300 7.347273 7.339256 6.243509 4.940345 37 H 2.888732 4.225127 5.278839 5.317562 4.327454 38 H 1.083849 2.130929 3.390934 3.881506 3.413513 39 H 2.149200 1.083944 2.161480 3.416339 3.881034 40 H 3.881908 3.416087 2.161993 1.084129 2.149123 41 H 3.402159 3.880261 3.400740 2.146171 1.083202 42 H 8.304488 9.457227 9.570312 8.548958 7.259494 43 H 7.676691 8.928822 9.290139 8.479001 7.152088 31 32 33 34 35 31 C 0.000000 32 H 15.383866 0.000000 33 H 12.855888 4.172084 0.000000 34 H 12.089886 5.300687 3.922382 0.000000 35 H 13.471591 6.238782 7.399479 4.269486 0.000000 36 H 8.660011 6.851460 5.457124 4.524098 5.862726 37 H 6.613371 10.726170 7.218508 7.073977 10.205275 38 H 4.586314 12.531530 9.241737 8.945071 11.575106 39 H 2.679938 14.670095 11.580587 11.128130 13.303028 40 H 2.681376 13.371200 11.379755 10.386055 11.241522 41 H 4.602138 10.956334 8.960933 7.973739 9.107021 42 H 10.896195 4.603800 3.842369 4.549576 6.150298 43 H 10.667118 5.145417 2.774197 4.544765 7.263945 36 37 38 39 40 36 H 0.000000 37 H 5.549152 0.000000 38 H 6.625956 2.215028 0.000000 39 H 8.347273 4.664375 2.451774 0.000000 40 H 6.566646 6.342626 4.965592 4.311540 0.000000 41 H 4.134274 4.814777 4.308500 4.964203 2.477367 42 H 2.688864 7.067002 8.477459 10.388435 8.886859 43 H 3.310022 6.006035 7.640496 9.749212 9.011261 41 42 43 41 H 0.000000 42 H 6.525048 0.000000 43 H 6.646078 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): 0.3099662 0.0578090 0.0546210 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 2787.7254704182 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-59935.chk" B after Tr= -0.000058 0.000032 -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 4.00D-15 for 1747. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2688 624. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1747. Iteration 1 A^-1*A deviation from orthogonality is 3.27D-15 for 2467 2243. Error on total polarization charges = 0.01041 SCF Done: E(RB3LYP) = -1754.75209946 A.U. after 5 cycles NFock= 5 Conv=0.68D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001121 -0.000000151 -0.000000387 2 9 -0.000000610 0.000002331 0.000000207 3 9 0.000001129 0.000000017 0.000000439 4 8 -0.000000999 0.000000092 -0.000000447 5 1 -0.000001160 0.000000588 -0.000000332 6 7 -0.000001430 -0.000000555 -0.000000699 7 7 -0.000000026 -0.000000621 -0.000000115 8 7 -0.000000670 -0.000000657 -0.000000357 9 7 0.000000227 -0.000000180 0.000000037 10 7 0.000001681 -0.000000601 0.000000507 11 6 -0.000000619 -0.000000589 -0.000000317 12 6 -0.000001022 -0.000000609 -0.000000519 13 6 -0.000000291 -0.000000707 -0.000000299 14 6 -0.000000317 0.000000040 -0.000000060 15 6 0.000000019 0.000000589 0.000000148 16 6 -0.000000447 0.000001208 0.000000067 17 6 -0.000000188 0.000001780 0.000000282 18 6 0.000000527 0.000001770 0.000000549 19 6 0.000000960 0.000001254 0.000000578 20 6 0.000000694 0.000000622 0.000000374 21 6 0.000000085 -0.000000067 0.000000025 22 6 -0.000000134 -0.000000169 -0.000000059 23 6 -0.000000776 -0.000000274 -0.000000382 24 6 -0.000000114 -0.000000279 -0.000000092 25 6 0.000000264 -0.000000326 0.000000031 26 6 -0.000000089 -0.000000459 -0.000000111 27 6 0.000000264 -0.000000501 0.000000013 28 6 0.000001001 -0.000000491 0.000000298 29 6 0.000001372 -0.000000373 0.000000448 30 6 0.000001009 -0.000000301 0.000000304 31 6 0.000001389 -0.000000552 0.000000404 32 1 -0.000000501 -0.000000482 -0.000000260 33 1 -0.000001631 -0.000000751 -0.000000716 34 1 -0.000001012 0.000001241 -0.000000128 35 1 0.000000726 0.000002264 0.000000700 36 1 0.000000636 -0.000000111 0.000000219 37 1 -0.000001220 -0.000000304 -0.000000521 38 1 -0.000000656 -0.000000492 -0.000000331 39 1 -0.000000002 -0.000000605 -0.000000121 40 1 0.000001929 -0.000000329 0.000000654 41 1 0.000001275 -0.000000217 0.000000435 42 1 0.000000338 -0.000000887 -0.000000060 43 1 -0.000000489 -0.000001157 -0.000000403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002331 RMS 0.000000736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000025 Search for a local minimum. Step number 43 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 43 DE= 9.55D-12 DEPred=-4.01D-12 R=-2.38D+00 Trust test=-2.38D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00035 0.00295 0.00351 0.00645 0.00919 Eigenvalues --- 0.01195 0.01468 0.01509 0.01600 0.01734 Eigenvalues --- 0.01758 0.01791 0.01955 0.02009 0.02016 Eigenvalues --- 0.02019 0.02078 0.02083 0.02088 0.02128 Eigenvalues --- 0.02132 0.02152 0.02159 0.02167 0.02248 Eigenvalues --- 0.02308 0.02325 0.02412 0.02433 0.02439 Eigenvalues --- 0.02555 0.03931 0.04305 0.04742 0.05153 Eigenvalues --- 0.05468 0.06475 0.06695 0.07138 0.07468 Eigenvalues --- 0.07810 0.08263 0.09414 0.11748 0.12862 Eigenvalues --- 0.14472 0.15298 0.15817 0.15962 0.15986 Eigenvalues --- 0.16000 0.16004 0.16007 0.16060 0.16121 Eigenvalues --- 0.16263 0.17512 0.18827 0.19715 0.22034 Eigenvalues --- 0.22467 0.22912 0.23093 0.23237 0.23786 Eigenvalues --- 0.23946 0.24161 0.24297 0.24671 0.24977 Eigenvalues --- 0.25006 0.25102 0.25324 0.25751 0.25881 Eigenvalues --- 0.26608 0.28463 0.31165 0.33266 0.34012 Eigenvalues --- 0.34421 0.34676 0.35016 0.35038 0.35294 Eigenvalues --- 0.35386 0.35408 0.35496 0.35578 0.35733 Eigenvalues --- 0.35949 0.36029 0.36338 0.36761 0.38356 Eigenvalues --- 0.39397 0.39689 0.40465 0.41443 0.41916 Eigenvalues --- 0.42413 0.42544 0.44243 0.44817 0.44981 Eigenvalues --- 0.45567 0.45934 0.46132 0.46221 0.47764 Eigenvalues --- 0.48130 0.49349 0.50529 0.50638 0.51263 Eigenvalues --- 0.52306 0.52929 0.53494 0.54429 0.55772 Eigenvalues --- 0.58890 0.65402 1.25655 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.22928235D-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: 0.26912 0.73088 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002996 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 3.38081 -0.00000 -0.00000 -0.00000 -0.00000 3.38081 R2 3.20006 -0.00000 0.00000 -0.00000 0.00000 3.20006 R3 2.56551 0.00000 -0.00000 0.00000 -0.00000 2.56551 R4 2.61888 0.00000 -0.00000 0.00000 -0.00000 2.61888 R5 1.83169 0.00000 -0.00000 0.00000 0.00000 1.83169 R6 2.68135 0.00000 -0.00000 0.00000 0.00000 2.68135 R7 2.57927 -0.00000 -0.00000 0.00000 -0.00000 2.57927 R8 2.50311 0.00000 0.00000 -0.00000 0.00000 2.50311 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 2.55463 0.00000 -0.00000 -0.00000 -0.00000 2.55463 R12 2.73978 -0.00000 -0.00000 0.00000 0.00000 2.73978 R13 2.54527 -0.00000 -0.00000 0.00000 -0.00000 2.54527 R14 2.53648 0.00000 0.00000 -0.00000 0.00000 2.53648 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 0.00000 -0.00000 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 2.96816 -0.00000 0.00000 -0.00000 0.00000 2.96816 R22 2.80833 0.00000 -0.00000 0.00000 -0.00000 2.80833 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 2.62670 R26 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 R27 2.64246 0.00000 0.00000 -0.00000 0.00000 2.64246 R28 2.62420 0.00000 -0.00000 0.00000 -0.00000 2.62420 R29 2.05904 0.00000 0.00000 0.00000 0.00000 2.05904 R30 2.59130 0.00000 0.00000 0.00000 0.00000 2.59130 R31 2.61180 0.00000 0.00000 -0.00000 0.00000 2.61180 R32 2.04862 -0.00000 0.00000 -0.00000 0.00000 2.04862 R33 2.66260 0.00000 0.00000 0.00000 0.00000 2.66260 R34 2.04247 -0.00000 0.00000 0.00000 0.00000 2.04247 R35 2.78839 0.00000 0.00000 -0.00000 0.00000 2.78839 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 1.90966 0.00000 0.00000 -0.00000 -0.00000 1.90966 A3 1.78924 -0.00000 -0.00000 0.00000 -0.00000 1.78924 A4 1.78549 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 2.11333 A7 2.25802 -0.00000 -0.00000 0.00000 -0.00000 2.25802 A8 1.96367 0.00000 0.00000 0.00000 0.00000 1.96367 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 2.12174 -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 -0.00000 -0.00000 2.14130 A15 1.96608 0.00000 -0.00000 -0.00000 -0.00000 1.96608 A16 1.87672 -0.00000 0.00000 -0.00000 0.00000 1.87672 A17 1.90431 -0.00000 -0.00000 0.00000 -0.00000 1.90431 A18 1.91815 0.00000 0.00000 -0.00000 0.00000 1.91815 A19 1.88414 -0.00000 -0.00000 0.00000 -0.00000 1.88414 A20 1.91424 0.00000 0.00000 0.00000 0.00000 1.91424 A21 1.83067 -0.00000 -0.00000 0.00000 -0.00000 1.83067 A22 1.95405 -0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00337 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 3.13938 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 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.059741D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176681 5.334115 7.729663 2 9 0 -0.350233 7.448860 1.367147 3 9 0 2.902105 10.173459 4.808732 4 8 0 2.670606 5.922653 5.014236 5 1 0 1.722388 5.726684 4.969561 6 7 0 5.256574 6.050105 1.667684 7 7 0 4.960328 8.130410 2.528374 8 7 0 4.756776 7.180512 3.485725 9 7 0 1.853436 7.720871 8.754256 10 7 0 -0.050915 9.151658 15.999481 11 6 0 5.256025 7.399772 1.464395 12 6 0 4.935172 5.952670 2.948989 13 6 0 4.376919 7.547798 4.835841 14 6 0 2.858114 7.325574 5.114050 15 6 0 1.977219 8.111078 4.077688 16 6 0 1.169406 7.414366 3.168649 17 6 0 0.428553 8.136958 2.240711 18 6 0 0.421774 9.535113 2.219566 19 6 0 1.247682 10.223565 3.098377 20 6 0 2.010423 9.506301 3.983877 21 6 0 2.502276 7.840482 6.461920 22 6 0 2.169708 7.117857 7.592155 23 6 0 1.760455 5.492728 9.363430 24 6 0 1.630339 6.842888 9.744711 25 6 0 1.271649 7.317443 11.095044 26 6 0 1.089240 6.424429 12.164659 27 6 0 0.749221 6.891365 13.427720 28 6 0 0.586038 8.270401 13.641433 29 6 0 0.767952 9.172691 12.578727 30 6 0 1.107455 8.695576 11.320532 31 6 0 0.234681 8.756460 14.942667 32 1 0 5.485487 7.855341 0.510742 33 1 0 4.821711 5.044078 3.521139 34 1 0 1.137521 6.332848 3.132668 35 1 0 -0.267736 10.037174 1.541528 36 1 0 2.501596 8.917422 6.586177 37 1 0 1.622182 4.614118 9.977531 38 1 0 1.214265 5.357044 12.023994 39 1 0 0.611010 6.195769 14.247463 40 1 0 0.642368 10.236703 12.744383 41 1 0 1.248173 9.386064 10.497883 42 1 0 4.628704 8.596349 4.973007 43 1 0 4.941671 6.938246 5.544480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165128 0.000000 3 F 5.698888 5.463118 0.000000 4 O 2.822035 4.975544 4.262062 0.000000 5 H 2.824652 4.498782 4.603413 0.969288 0.000000 6 N 6.837103 5.786461 5.693132 4.231180 4.847419 7 N 6.528504 5.478597 3.689223 4.036896 4.713974 8 N 5.298781 5.535516 3.761367 2.875876 3.677350 9 N 2.617419 7.713594 4.762568 4.229552 4.279939 10 N 9.376871 14.734121 11.618832 11.768974 11.684784 11 C 7.280308 5.607317 4.941545 4.633319 5.250905 12 C 5.553983 5.716321 5.040542 3.065029 3.802074 13 C 4.256247 5.864094 3.011628 2.363138 3.221936 14 C 3.357333 4.934367 2.864543 1.418911 1.966520 15 C 4.592193 3.633538 2.375553 2.479337 2.558460 16 C 5.113208 2.357096 3.647563 2.808025 2.529298 17 C 6.406285 1.357608 4.106158 4.197904 3.863943 18 C 7.147675 2.382240 3.641883 5.090903 4.874239 19 C 6.798424 3.639983 2.380114 4.918646 4.893733 20 C 5.609428 4.080813 1.385851 3.786821 3.916637 21 C 2.827554 5.852084 2.887156 2.408774 2.702500 22 C 1.789048 6.723867 4.197684 2.885321 3.002242 23 C 1.693398 8.498353 6.630074 4.464157 4.400258 24 C 2.575908 8.629801 6.088841 4.930151 4.904737 25 C 4.009795 9.863050 7.094570 6.393648 6.344700 26 C 4.694731 10.941107 8.452891 7.340371 7.256525 27 C 6.077049 12.123409 9.470691 8.684287 8.593253 28 C 6.789768 12.337327 9.327508 9.180734 9.108412 29 C 6.342917 11.398309 8.119665 8.450110 8.407456 30 C 5.033587 10.136519 6.914364 7.064128 7.037563 31 C 8.216522 13.650886 10.574482 10.608390 10.528802 32 H 8.331722 5.912215 5.524514 5.651574 6.210730 33 H 4.979155 6.096857 5.626129 2.761971 3.488508 34 H 4.817643 2.564364 4.546784 2.461485 2.020812 35 H 8.147820 2.595493 4.554239 6.133747 5.855966 36 H 3.775344 6.126001 2.212994 3.386474 3.660796 37 H 2.424619 9.277117 7.698114 5.238870 5.131044 38 H 4.400914 10.972317 8.837797 7.181751 7.082362 39 H 6.758364 12.976779 10.495750 9.464091 9.355997 40 H 7.178920 11.755800 8.251361 9.081847 9.052877 41 H 4.994343 9.469847 5.976782 6.639949 6.646675 42 H 4.924808 6.253701 2.344228 3.314286 4.084319 43 H 3.872135 6.761294 3.894580 2.543683 3.487435 6 7 8 9 10 6 N 0.000000 7 N 2.270731 0.000000 8 N 2.198384 1.363914 0.000000 9 N 8.036935 6.970087 6.039767 0.000000 10 N 15.594533 14.409241 13.549664 7.626728 0.000000 11 C 1.364892 1.324130 2.093586 8.051260 15.572458 12 C 1.324589 2.218130 1.351854 6.806230 14.332129 13 C 3.613046 2.450348 1.449829 4.663893 12.116308 14 C 4.388265 3.428234 2.505475 3.796938 11.414449 15 C 4.561787 3.361501 2.990370 4.694452 12.137763 16 C 4.562790 3.910724 3.608941 5.635677 13.005292 17 C 5.290852 4.540901 4.604169 6.680546 13.804465 18 C 5.985411 4.760990 5.093088 6.931328 13.793351 19 C 5.961197 4.299994 4.660896 6.214450 13.010527 20 C 5.277077 3.565601 3.633168 5.095971 12.196295 21 C 5.811739 4.647457 3.791578 2.385395 9.960072 22 C 6.765220 5.869813 4.853825 1.346898 8.930321 23 C 8.471011 7.994657 6.809843 2.311787 7.791406 24 C 8.889120 8.051215 7.004535 1.342247 6.875985 25 C 10.313141 9.362430 8.370579 2.445509 5.400650 26 C 11.300145 10.523957 9.452321 3.727681 4.841858 27 C 12.622298 11.750081 10.723216 4.873257 3.516119 28 C 13.042787 11.943789 11.032739 5.078659 2.596673 29 C 12.204471 10.939468 10.127298 4.232331 3.517463 30 C 10.834721 9.615928 8.774802 2.844698 4.841735 31 C 14.448839 13.298058 12.417507 6.479910 1.163874 32 H 2.156338 2.102925 3.136389 9.009184 16.499491 33 H 2.153251 3.245033 2.137714 6.584937 14.011557 34 H 4.380950 4.267348 3.733925 5.834501 13.225466 35 H 6.814004 5.651750 6.098045 7.866898 14.486668 36 H 6.324792 4.809420 4.208978 2.559769 9.756048 37 H 9.182833 8.888052 7.652163 3.346908 7.723497 38 H 11.138840 10.577871 9.422126 4.085022 5.639528 39 H 13.410941 12.648970 11.574632 5.834799 3.499284 40 H 12.708728 11.289291 10.582599 4.870032 3.500518 41 H 10.255161 8.880869 8.145251 2.485849 5.657751 42 H 4.219329 2.510638 2.057426 4.771417 11.991260 43 H 3.989675 3.243224 2.081190 4.522428 11.795429 11 12 13 14 15 11 C 0.000000 12 C 2.097873 0.000000 13 C 3.487318 2.533040 0.000000 14 C 4.367547 3.299474 1.559984 0.000000 15 C 4.252743 3.831733 2.578884 1.570682 0.000000 16 C 4.427771 4.045467 3.617385 2.577636 1.401543 17 C 4.944755 5.057904 4.761450 3.849311 2.402816 18 C 5.338534 5.808332 5.141740 4.381308 2.810676 19 C 5.168222 5.644506 4.468852 3.880050 2.440056 20 C 4.617271 4.717356 3.187770 2.598354 1.398767 21 C 5.722990 4.671563 2.498816 1.486104 2.456312 22 C 6.866897 5.528512 3.557231 2.580320 3.657187 23 C 8.845936 7.171850 5.618563 4.756197 5.902696 24 C 9.056454 7.608959 5.669004 4.814919 5.817541 25 C 10.422640 9.035608 6.990950 6.187828 7.097251 26 C 11.524281 9.997116 8.110633 7.324757 8.308574 27 C 12.794175 11.322859 9.349411 8.587961 9.508879 28 C 13.070847 11.773496 9.614124 8.875319 9.665712 29 C 12.116699 10.975705 8.695815 7.968815 8.651994 30 C 10.771869 9.605086 7.352414 6.592581 7.318259 31 C 14.447087 13.183481 10.989401 10.272855 11.022737 32 H 1.081503 3.141346 4.475487 5.326743 5.009636 33 H 3.157232 1.079707 2.862672 3.405628 4.219878 34 H 4.569851 3.821051 3.856242 2.805677 2.181802 35 H 6.121583 6.762720 6.214686 5.466867 3.896380 36 H 6.010224 5.285943 2.907986 2.197327 2.686574 37 H 9.666342 7.884671 6.529321 5.703768 6.867528 38 H 11.489721 9.826273 8.152995 7.370527 8.444560 39 H 13.654033 12.100124 10.226861 9.473393 10.438356 40 H 12.512879 11.520888 9.149979 8.462044 9.022844 41 H 10.080285 9.075680 6.725102 5.985248 6.586046 42 H 3.759745 3.343593 1.087046 2.183976 2.840326 43 H 4.118121 2.776325 1.092093 2.162522 3.509272 16 17 18 19 20 16 C 0.000000 17 C 1.389990 0.000000 18 C 2.440754 1.398331 0.000000 19 C 2.811168 2.400103 1.388668 0.000000 20 C 2.397519 2.723241 2.374327 1.371259 0.000000 21 C 3.578233 4.712413 5.019744 4.308887 3.026147 22 C 4.544879 5.719103 6.145170 5.539819 4.330093 23 C 6.512860 7.713563 8.316715 7.867315 6.716460 24 C 6.616921 7.709016 8.083101 7.466536 6.358100 25 C 7.927647 8.932056 9.187734 8.508396 7.477003 26 C 9.050669 10.092275 10.441588 9.831379 8.790433 27 C 10.280984 11.260706 11.520389 10.864960 9.880014 28 C 10.523893 11.402591 11.492847 10.742842 9.839955 29 C 9.581359 10.395312 10.371278 9.550472 8.690596 30 C 8.252183 9.122286 9.165291 8.364104 7.436338 31 C 11.887070 12.718532 12.748279 11.977720 11.127021 32 H 5.087975 5.352073 5.602044 5.501212 5.183089 33 H 4.368278 5.523156 6.420509 6.307099 5.294233 34 H 1.082586 2.133785 3.405958 3.892428 3.399606 35 H 3.404706 2.141144 1.089599 2.180599 3.381850 36 H 3.964014 4.877470 4.875910 3.929766 2.712931 37 H 7.376129 8.584495 9.265161 8.884194 7.746488 38 H 9.091300 10.200878 10.686961 10.166159 9.082603 39 H 11.159611 12.164029 12.484284 11.871420 10.874703 40 H 9.996901 10.713626 10.550482 9.664989 8.896714 41 H 7.590222 8.391242 8.320799 7.446751 6.559554 42 H 4.076706 5.031675 5.114780 4.194446 2.943091 43 H 4.483442 5.720144 6.182899 5.515641 4.197928 21 22 23 24 25 21 C 0.000000 22 C 1.382107 0.000000 23 C 3.805393 2.438432 0.000000 24 C 3.540083 2.236074 1.408985 0.000000 25 C 4.822225 3.621681 2.562616 1.475553 0.000000 26 C 6.043436 4.749321 3.027454 2.514765 1.405285 27 C 7.245440 6.010233 4.415567 3.787251 2.428138 28 C 7.443266 6.358470 5.234123 4.279346 2.803978 29 C 6.495998 5.572536 4.986514 3.768731 2.428368 30 C 5.126677 4.185495 3.809842 2.487784 1.406078 31 C 8.826329 7.775563 6.641372 5.712124 4.236777 32 H 6.657047 7.853960 9.890798 10.057505 11.404964 33 H 4.674168 5.282694 6.610971 7.221733 8.668054 34 H 3.901210 4.644209 6.317931 6.649972 8.024142 35 H 6.058769 7.146582 9.270799 9.005464 10.051682 36 H 1.084085 2.088200 4.471125 3.878031 4.939897 37 H 4.852166 3.501216 1.080831 2.240912 2.946128 38 H 6.226003 4.863593 2.719436 2.752450 2.170117 39 H 8.179038 6.897312 5.066485 4.661820 3.410622 40 H 6.976423 6.213326 5.931801 4.635957 3.411509 41 H 4.500067 3.799638 4.087479 2.679751 2.153218 42 H 2.703681 3.884911 6.093860 5.902032 7.098222 43 H 2.757965 3.450944 5.176295 5.349388 6.664953 26 27 28 29 30 26 C 0.000000 27 C 1.388872 0.000000 28 C 2.416959 1.405006 0.000000 29 C 2.797789 2.434253 1.405903 0.000000 30 C 2.423013 2.797097 2.416451 1.387788 0.000000 31 C 3.726388 2.457314 1.432799 2.458829 3.726299 32 H 12.537475 13.791656 14.021124 13.024085 11.692934 33 H 9.515627 10.869131 11.435491 10.747944 9.378681 34 H 9.032585 10.317501 10.700112 9.870629 8.522001 35 H 11.302400 12.337418 12.257983 11.119341 9.965940 36 H 6.271302 7.347274 7.339253 6.243503 4.940340 37 H 2.888733 4.225129 5.278843 5.317566 4.327458 38 H 1.083849 2.130928 3.390934 3.881506 3.413512 39 H 2.149200 1.083944 2.161480 3.416339 3.881033 40 H 3.881908 3.416087 2.161993 1.084129 2.149123 41 H 3.402159 3.880260 3.400740 2.146171 1.083202 42 H 8.304511 9.457247 9.570319 8.548950 7.259484 43 H 7.676718 8.928846 9.290147 8.478991 7.152076 31 32 33 34 35 31 C 0.000000 32 H 15.383869 0.000000 33 H 12.855891 4.172084 0.000000 34 H 12.089876 5.300688 3.922384 0.000000 35 H 13.471570 6.238789 7.399483 4.269486 0.000000 36 H 8.660008 6.851462 5.457123 4.524097 5.862724 37 H 6.613375 10.726171 7.218508 7.073972 10.205268 38 H 4.586313 12.531552 9.241762 8.945042 11.575062 39 H 2.679938 14.670113 11.580606 11.128103 13.302984 40 H 2.681376 13.371187 11.379741 10.386064 11.241534 41 H 4.602138 10.956319 8.960914 7.973755 9.107043 42 H 10.896201 4.603800 3.842369 4.549576 6.150297 43 H 10.667125 5.145417 2.774198 4.544767 7.263946 36 37 38 39 40 36 H 0.000000 37 H 5.549151 0.000000 38 H 6.625962 2.215027 0.000000 39 H 8.347276 4.664376 2.451773 0.000000 40 H 6.566638 6.342631 4.965592 4.311540 0.000000 41 H 4.134264 4.814781 4.308500 4.964203 2.477367 42 H 2.688864 7.067008 8.477494 10.388464 8.886840 43 H 3.310020 6.006040 7.640540 9.749246 9.011239 41 42 43 41 H 0.000000 42 H 6.525021 0.000000 43 H 6.646047 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): 0.3099658 0.0578090 0.0546210 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 2787.7254905040 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-59935.chk" B after Tr= 0.000042 -0.000023 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3250. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3431 2717. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1989. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2867 1378. Error on total polarization charges = 0.01041 SCF Done: E(RB3LYP) = -1754.75209946 A.U. after 5 cycles NFock= 5 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 -0.000001073 -0.000000161 -0.000000448 2 9 -0.000000616 0.000002335 0.000000213 3 9 0.000001091 0.000000002 0.000000398 4 8 -0.000001042 0.000000101 -0.000000378 5 1 -0.000001130 0.000000600 -0.000000310 6 7 -0.000001304 -0.000000575 -0.000000626 7 7 -0.000000137 -0.000000603 -0.000000159 8 7 -0.000000562 -0.000000665 -0.000000312 9 7 0.000000249 -0.000000192 0.000000056 10 7 0.000001684 -0.000000599 0.000000516 11 6 -0.000000624 -0.000000555 -0.000000346 12 6 -0.000001204 -0.000000642 -0.000000567 13 6 -0.000000218 -0.000000734 -0.000000229 14 6 -0.000000309 -0.000000037 -0.000000087 15 6 -0.000000012 0.000000673 0.000000106 16 6 -0.000000461 0.000001214 0.000000054 17 6 -0.000000177 0.000001743 0.000000281 18 6 0.000000535 0.000001795 0.000000536 19 6 0.000001004 0.000001184 0.000000625 20 6 0.000000708 0.000000662 0.000000391 21 6 0.000000084 -0.000000075 0.000000027 22 6 -0.000000160 -0.000000132 -0.000000112 23 6 -0.000000835 -0.000000260 -0.000000344 24 6 -0.000000105 -0.000000261 -0.000000083 25 6 0.000000270 -0.000000341 0.000000034 26 6 -0.000000077 -0.000000452 -0.000000118 27 6 0.000000286 -0.000000527 0.000000004 28 6 0.000001006 -0.000000470 0.000000270 29 6 0.000001357 -0.000000366 0.000000430 30 6 0.000000988 -0.000000300 0.000000320 31 6 0.000001375 -0.000000543 0.000000420 32 1 -0.000000490 -0.000000479 -0.000000269 33 1 -0.000001631 -0.000000718 -0.000000740 34 1 -0.000001010 0.000001240 -0.000000137 35 1 0.000000718 0.000002268 0.000000692 36 1 0.000000644 -0.000000121 0.000000218 37 1 -0.000001221 -0.000000313 -0.000000511 38 1 -0.000000639 -0.000000490 -0.000000332 39 1 0.000000007 -0.000000605 -0.000000111 40 1 0.000001917 -0.000000338 0.000000652 41 1 0.000001264 -0.000000217 0.000000430 42 1 0.000000327 -0.000000891 -0.000000051 43 1 -0.000000475 -0.000001152 -0.000000403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002335 RMS 0.000000734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000038 RMS 0.000000008 Search for a local minimum. Step number 44 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 44 DE= 2.14D-11 DEPred=-1.06D-11 R=-2.02D+00 Trust test=-2.02D+00 RLast= 9.83D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 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 0.00288 0.00353 0.00655 0.00917 Eigenvalues --- 0.01189 0.01468 0.01511 0.01601 0.01734 Eigenvalues --- 0.01757 0.01791 0.01954 0.02003 0.02016 Eigenvalues --- 0.02019 0.02078 0.02083 0.02088 0.02128 Eigenvalues --- 0.02132 0.02152 0.02159 0.02167 0.02246 Eigenvalues --- 0.02312 0.02328 0.02412 0.02431 0.02436 Eigenvalues --- 0.02560 0.03884 0.04321 0.04741 0.05145 Eigenvalues --- 0.05467 0.06470 0.06679 0.07128 0.07460 Eigenvalues --- 0.07796 0.08263 0.09410 0.11664 0.12865 Eigenvalues --- 0.14442 0.15267 0.15810 0.15962 0.15986 Eigenvalues --- 0.16000 0.16004 0.16007 0.16054 0.16122 Eigenvalues --- 0.16258 0.17511 0.18844 0.19645 0.22033 Eigenvalues --- 0.22461 0.22916 0.23089 0.23233 0.23787 Eigenvalues --- 0.23951 0.24160 0.24300 0.24663 0.24971 Eigenvalues --- 0.25008 0.25103 0.25327 0.25754 0.25883 Eigenvalues --- 0.26612 0.28469 0.31172 0.33261 0.34086 Eigenvalues --- 0.34416 0.34653 0.34980 0.35038 0.35290 Eigenvalues --- 0.35386 0.35408 0.35491 0.35573 0.35726 Eigenvalues --- 0.35949 0.36034 0.36322 0.36593 0.38355 Eigenvalues --- 0.39394 0.39717 0.40434 0.41451 0.41918 Eigenvalues --- 0.42386 0.42566 0.44220 0.44816 0.44973 Eigenvalues --- 0.45515 0.45930 0.46132 0.46207 0.47768 Eigenvalues --- 0.48124 0.49336 0.50480 0.50646 0.51215 Eigenvalues --- 0.52215 0.52929 0.53515 0.54439 0.55751 Eigenvalues --- 0.58904 0.65502 1.25635 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-9.62497443D-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: 0.72313 0.27687 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000850 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 3.38081 -0.00000 0.00000 -0.00000 0.00000 3.38081 R2 3.20006 0.00000 -0.00000 0.00000 -0.00000 3.20006 R3 2.56551 0.00000 0.00000 0.00000 0.00000 2.56551 R4 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R5 1.83169 -0.00000 -0.00000 -0.00000 -0.00000 1.83169 R6 2.68135 -0.00000 -0.00000 -0.00000 -0.00000 2.68135 R7 2.57927 -0.00000 0.00000 -0.00000 -0.00000 2.57927 R8 2.50311 0.00000 -0.00000 0.00000 0.00000 2.50311 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 2.55463 -0.00000 0.00000 -0.00000 0.00000 2.55463 R12 2.73978 -0.00000 -0.00000 -0.00000 -0.00000 2.73978 R13 2.54527 0.00000 0.00000 0.00000 0.00000 2.54527 R14 2.53648 0.00000 -0.00000 0.00000 -0.00000 2.53648 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 -0.00000 0.00000 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 2.96816 0.00000 -0.00000 0.00000 0.00000 2.96816 R22 2.80833 -0.00000 0.00000 0.00000 0.00000 2.80833 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 2.62670 R26 2.04579 0.00000 -0.00000 0.00000 0.00000 2.04579 R27 2.64246 0.00000 -0.00000 0.00000 0.00000 2.64246 R28 2.62420 0.00000 0.00000 0.00000 0.00000 2.62420 R29 2.05904 0.00000 -0.00000 0.00000 0.00000 2.05904 R30 2.59130 -0.00000 -0.00000 -0.00000 -0.00000 2.59130 R31 2.61180 -0.00000 -0.00000 0.00000 -0.00000 2.61180 R32 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R33 2.66260 0.00000 -0.00000 0.00000 -0.00000 2.66260 R34 2.04247 0.00000 -0.00000 0.00000 -0.00000 2.04247 R35 2.78839 -0.00000 -0.00000 0.00000 -0.00000 2.78839 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 1.90966 -0.00000 0.00000 -0.00000 0.00000 1.90966 A3 1.78924 -0.00000 0.00000 -0.00000 -0.00000 1.78924 A4 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.107380D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176676 5.334116 7.729662 2 9 0 -0.350232 7.448867 1.367144 3 9 0 2.902108 10.173459 4.808733 4 8 0 2.670603 5.922654 5.014235 5 1 0 1.722384 5.726686 4.969559 6 7 0 5.256574 6.050099 1.667687 7 7 0 4.960330 8.130405 2.528375 8 7 0 4.756776 7.180509 3.485727 9 7 0 1.853435 7.720872 8.754256 10 7 0 -0.050912 9.151656 15.999482 11 6 0 5.256027 7.399766 1.464397 12 6 0 4.935171 5.952666 2.948992 13 6 0 4.376918 7.547796 4.835842 14 6 0 2.858112 7.325574 5.114050 15 6 0 1.977219 8.111081 4.077687 16 6 0 1.169406 7.414370 3.168647 17 6 0 0.428554 8.136963 2.240709 18 6 0 0.421778 9.535118 2.219564 19 6 0 1.247686 10.223569 3.098376 20 6 0 2.010425 9.506303 3.983877 21 6 0 2.502274 7.840483 6.461919 22 6 0 2.169705 7.117858 7.592154 23 6 0 1.760452 5.492728 9.363429 24 6 0 1.630337 6.842889 9.744711 25 6 0 1.271649 7.317443 11.095044 26 6 0 1.089255 6.424429 12.164662 27 6 0 0.749237 6.891365 13.427724 28 6 0 0.586039 8.270400 13.641434 29 6 0 0.767938 9.172689 12.578724 30 6 0 1.107441 8.695575 11.320529 31 6 0 0.234684 8.756458 14.942668 32 1 0 5.485490 7.855334 0.510744 33 1 0 4.821709 5.044075 3.521143 34 1 0 1.137519 6.332852 3.132666 35 1 0 -0.267731 10.037181 1.541525 36 1 0 2.501596 8.917423 6.586177 37 1 0 1.622176 4.614119 9.977530 38 1 0 1.214292 5.357045 12.023999 39 1 0 0.611038 6.195770 14.247469 40 1 0 0.642343 10.236700 12.744379 41 1 0 1.248147 9.386062 10.497878 42 1 0 4.628704 8.596347 4.973007 43 1 0 4.941668 6.938245 5.544482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165129 0.000000 3 F 5.698888 5.463118 0.000000 4 O 2.822035 4.975544 4.262062 0.000000 5 H 2.824652 4.498782 4.603413 0.969288 0.000000 6 N 6.837100 5.786463 5.693135 4.231178 4.847417 7 N 6.528503 5.478597 3.689225 4.036894 4.713973 8 N 5.298780 5.535516 3.761368 2.875875 3.677349 9 N 2.617419 7.713596 4.762568 4.229552 4.279940 10 N 9.376870 14.734124 11.618833 11.768974 11.684785 11 C 7.280306 5.607317 4.941548 4.633317 5.250904 12 C 5.553981 5.716323 5.040544 3.065028 3.802073 13 C 4.256247 5.864094 3.011628 2.363138 3.221936 14 C 3.357333 4.934367 2.864542 1.418911 1.966520 15 C 4.592193 3.633538 2.375553 2.479337 2.558459 16 C 5.113209 2.357096 3.647563 2.808025 2.529297 17 C 6.406285 1.357608 4.106158 4.197904 3.863943 18 C 7.147676 2.382240 3.641883 5.090903 4.874239 19 C 6.798425 3.639983 2.380114 4.918646 4.893733 20 C 5.609429 4.080814 1.385851 3.786821 3.916637 21 C 2.827554 5.852085 2.887156 2.408774 2.702500 22 C 1.789048 6.723868 4.197684 2.885321 3.002243 23 C 1.693398 8.498355 6.630074 4.464157 4.400259 24 C 2.575908 8.629803 6.088841 4.930151 4.904738 25 C 4.009795 9.863052 7.094570 6.393649 6.344701 26 C 4.694731 10.941115 8.452890 7.340371 7.256529 27 C 6.077048 12.123416 9.470691 8.684287 8.593256 28 C 6.789768 12.337330 9.327509 9.180734 9.108413 29 C 6.342917 11.398307 8.119667 8.450110 8.407455 30 C 5.033587 10.136516 6.914366 7.064128 7.037562 31 C 8.216522 13.650890 10.574483 10.608390 10.528803 32 H 8.331720 5.912215 5.524517 5.651573 6.210728 33 H 4.979152 6.096860 5.626130 2.761971 3.488507 34 H 4.817644 2.564364 4.546784 2.461485 2.020812 35 H 8.147820 2.595493 4.554239 6.133746 5.855966 36 H 3.775344 6.126001 2.212994 3.386474 3.660796 37 H 2.424619 9.277119 7.698114 5.238870 5.131045 38 H 4.400914 10.972330 8.837796 7.181751 7.082367 39 H 6.758364 12.976790 10.495749 9.464091 9.356001 40 H 7.178920 11.755794 8.251364 9.081847 9.052875 41 H 4.994343 9.469839 5.976785 6.639949 6.646672 42 H 4.924808 6.253700 2.344227 3.314286 4.084319 43 H 3.872134 6.761294 3.894579 2.543683 3.487435 6 7 8 9 10 6 N 0.000000 7 N 2.270731 0.000000 8 N 2.198384 1.363914 0.000000 9 N 8.036933 6.970087 6.039767 0.000000 10 N 15.594532 14.409242 13.549663 7.626728 0.000000 11 C 1.364892 1.324130 2.093586 8.051260 15.572458 12 C 1.324589 2.218130 1.351854 6.806228 14.332127 13 C 3.613046 2.450348 1.449829 4.663892 12.116308 14 C 4.388265 3.428234 2.505475 3.796938 11.414449 15 C 4.561788 3.361502 2.990371 4.694452 12.137764 16 C 4.562791 3.910724 3.608941 5.635678 13.005294 17 C 5.290854 4.540902 4.604170 6.680548 13.804468 18 C 5.985414 4.760991 5.093089 6.931330 13.793355 19 C 5.961200 4.299996 4.660898 6.214451 13.010530 20 C 5.277079 3.565603 3.633169 5.095972 12.196297 21 C 5.811738 4.647458 3.791578 2.385395 9.960073 22 C 6.765218 5.869813 4.853824 1.346898 8.930321 23 C 8.471008 7.994656 6.809842 2.311787 7.791405 24 C 8.889118 8.051215 7.004533 1.342247 6.875985 25 C 10.313139 9.362430 8.370577 2.445509 5.400650 26 C 11.300139 10.523954 9.452316 3.727681 4.841858 27 C 12.622293 11.750078 10.723212 4.873257 3.516119 28 C 13.042785 11.943789 11.032738 5.078659 2.596673 29 C 12.204473 10.939471 10.127300 4.232332 3.517463 30 C 10.834722 9.615932 8.774804 2.844698 4.841735 31 C 14.448837 13.298059 12.417506 6.479911 1.163874 32 H 2.156338 2.102925 3.136389 9.009184 16.499492 33 H 2.153251 3.245033 2.137714 6.584935 14.011553 34 H 4.380950 4.267347 3.733925 5.834502 13.225468 35 H 6.814006 5.651751 6.098046 7.866900 14.486673 36 H 6.324792 4.809421 4.208979 2.559769 9.756048 37 H 9.182830 8.888051 7.652162 3.346908 7.723495 38 H 11.138831 10.577864 9.422118 4.085021 5.639528 39 H 13.410934 12.648966 11.574625 5.834799 3.499284 40 H 12.708731 11.289297 10.582603 4.870032 3.500518 41 H 10.255165 8.880876 8.145257 2.485850 5.657751 42 H 4.219330 2.510638 2.057426 4.771417 11.991261 43 H 3.989675 3.243224 2.081190 4.522426 11.795426 11 12 13 14 15 11 C 0.000000 12 C 2.097873 0.000000 13 C 3.487318 2.533040 0.000000 14 C 4.367547 3.299474 1.559985 0.000000 15 C 4.252744 3.831734 2.578884 1.570682 0.000000 16 C 4.427771 4.045469 3.617385 2.577636 1.401543 17 C 4.944756 5.057907 4.761450 3.849311 2.402816 18 C 5.338536 5.808335 5.141740 4.381308 2.810676 19 C 5.168225 5.644509 4.468852 3.880050 2.440056 20 C 4.617273 4.717358 3.187770 2.598354 1.398767 21 C 5.722990 4.671563 2.498816 1.486104 2.456312 22 C 6.866896 5.528511 3.557231 2.580320 3.657188 23 C 8.845934 7.171847 5.618562 4.756197 5.902696 24 C 9.056453 7.608956 5.669003 4.814919 5.817542 25 C 10.422639 9.035606 6.990949 6.187828 7.097252 26 C 11.524276 9.997110 8.110628 7.324756 8.308576 27 C 12.794171 11.322854 9.349406 8.587961 9.508882 28 C 13.070846 11.773494 9.614123 8.875319 9.665714 29 C 12.116702 10.975706 8.695817 7.968816 8.651994 30 C 10.771872 9.605087 7.352417 6.592582 7.318258 31 C 14.447087 13.183479 10.989400 10.272855 11.022738 32 H 1.081503 3.141346 4.475487 5.326742 5.009636 33 H 3.157232 1.079707 2.862672 3.405628 4.219880 34 H 4.569851 3.821052 3.856242 2.805677 2.181802 35 H 6.121585 6.762723 6.214685 5.466867 3.896380 36 H 6.010225 5.285943 2.907986 2.197327 2.686574 37 H 9.666340 7.884668 6.529320 5.703768 6.867528 38 H 11.489714 9.826264 8.152987 7.370526 8.444563 39 H 13.654028 12.100116 10.226855 9.473392 10.438359 40 H 12.512884 11.520891 9.149984 8.462045 9.022843 41 H 10.080291 9.075684 6.725108 5.985249 6.586044 42 H 3.759746 3.343593 1.087046 2.183976 2.840326 43 H 4.118121 2.776325 1.092093 2.162522 3.509272 16 17 18 19 20 16 C 0.000000 17 C 1.389990 0.000000 18 C 2.440754 1.398331 0.000000 19 C 2.811168 2.400103 1.388668 0.000000 20 C 2.397519 2.723241 2.374327 1.371259 0.000000 21 C 3.578233 4.712413 5.019744 4.308888 3.026147 22 C 4.544880 5.719104 6.145171 5.539820 4.330093 23 C 6.512861 7.713564 8.316716 7.867316 6.716461 24 C 6.616922 7.709018 8.083103 7.466538 6.358101 25 C 7.927648 8.932058 9.187737 8.508398 7.477004 26 C 9.050673 10.092282 10.441594 9.831384 8.790435 27 C 10.280988 11.260713 11.520395 10.864965 9.880017 28 C 10.523895 11.402594 11.492851 10.742845 9.839956 29 C 9.581357 10.395310 10.371277 9.550472 8.690597 30 C 8.252181 9.122284 9.165289 8.364104 7.436338 31 C 11.887072 12.718535 12.748283 11.977723 11.127023 32 H 5.087975 5.352074 5.602046 5.501215 5.183091 33 H 4.368280 5.523158 6.420512 6.307101 5.294235 34 H 1.082586 2.133785 3.405958 3.892428 3.399606 35 H 3.404706 2.141144 1.089599 2.180599 3.381850 36 H 3.964014 4.877470 4.875910 3.929766 2.712931 37 H 7.376130 8.584496 9.265162 8.884195 7.746488 38 H 9.091307 10.200887 10.686970 10.166165 9.082606 39 H 11.159617 12.164038 12.484293 11.871426 10.874707 40 H 9.996898 10.713621 10.550478 9.664987 8.896714 41 H 7.590217 8.391235 8.320793 7.446747 6.559553 42 H 4.076705 5.031674 5.114779 4.194445 2.943090 43 H 4.483442 5.720144 6.182899 5.515641 4.197928 21 22 23 24 25 21 C 0.000000 22 C 1.382107 0.000000 23 C 3.805393 2.438432 0.000000 24 C 3.540083 2.236074 1.408985 0.000000 25 C 4.822225 3.621681 2.562616 1.475553 0.000000 26 C 6.043435 4.749320 3.027454 2.514765 1.405285 27 C 7.245440 6.010233 4.415567 3.787251 2.428138 28 C 7.443267 6.358470 5.234122 4.279346 2.803978 29 C 6.495999 5.572536 4.986514 3.768731 2.428368 30 C 5.126678 4.185496 3.809841 2.487784 1.406078 31 C 8.826329 7.775563 6.641371 5.712124 4.236777 32 H 6.657048 7.853959 9.890796 10.057505 11.404963 33 H 4.674167 5.282692 6.610968 7.221730 8.668051 34 H 3.901210 4.644209 6.317932 6.649973 8.024143 35 H 6.058770 7.146583 9.270801 9.005466 10.051685 36 H 1.084085 2.088200 4.471125 3.878031 4.939897 37 H 4.852166 3.501216 1.080831 2.240912 2.946128 38 H 6.226001 4.863592 2.719436 2.752450 2.170117 39 H 8.179037 6.897312 5.066485 4.661820 3.410622 40 H 6.976424 6.213327 5.931800 4.635957 3.411509 41 H 4.500068 3.799639 4.087479 2.679751 2.153218 42 H 2.703681 3.884912 6.093860 5.902032 7.098221 43 H 2.757964 3.450942 5.176293 5.349386 6.664951 26 27 28 29 30 26 C 0.000000 27 C 1.388872 0.000000 28 C 2.416959 1.405006 0.000000 29 C 2.797789 2.434253 1.405903 0.000000 30 C 2.423014 2.797097 2.416451 1.387788 0.000000 31 C 3.726388 2.457314 1.432799 2.458829 3.726299 32 H 12.537471 13.791653 14.021124 13.024088 11.692937 33 H 9.515619 10.869124 11.435487 10.747943 9.378681 34 H 9.032589 10.317505 10.700114 9.870627 8.521999 35 H 11.302408 12.337427 12.257986 11.119340 9.965938 36 H 6.271301 7.347274 7.339254 6.243505 4.940341 37 H 2.888733 4.225129 5.278842 5.317565 4.327457 38 H 1.083849 2.130928 3.390934 3.881506 3.413512 39 H 2.149200 1.083944 2.161480 3.416339 3.881033 40 H 3.881908 3.416087 2.161993 1.084129 2.149123 41 H 3.402159 3.880260 3.400740 2.146171 1.083202 42 H 8.304506 9.457244 9.570319 8.548954 7.259488 43 H 7.676710 8.928839 9.290144 8.478993 7.152078 31 32 33 34 35 31 C 0.000000 32 H 15.383870 0.000000 33 H 12.855887 4.172084 0.000000 34 H 12.089878 5.300687 3.922386 0.000000 35 H 13.471574 6.238791 7.399486 4.269486 0.000000 36 H 8.660009 6.851463 5.457122 4.524097 5.862724 37 H 6.613374 10.726169 7.218504 7.073973 10.205269 38 H 4.586313 12.531545 9.241751 8.945049 11.575073 39 H 2.679938 14.670108 11.580597 11.128110 13.302995 40 H 2.681376 13.371193 11.379742 10.386061 11.241529 41 H 4.602138 10.956325 8.960917 7.973750 9.107036 42 H 10.896201 4.603800 3.842369 4.549575 6.150296 43 H 10.667123 5.145417 2.774197 4.544767 7.263946 36 37 38 39 40 36 H 0.000000 37 H 5.549151 0.000000 38 H 6.625960 2.215027 0.000000 39 H 8.347275 4.664376 2.451774 0.000000 40 H 6.566640 6.342629 4.965592 4.311540 0.000000 41 H 4.134267 4.814780 4.308500 4.964203 2.477367 42 H 2.688865 7.067008 8.477486 10.388458 8.886847 43 H 3.310020 6.006039 7.640528 9.749236 9.011244 41 42 43 41 H 0.000000 42 H 6.525030 0.000000 43 H 6.646055 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): 0.3099657 0.0578090 0.0546210 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 2787.7254304853 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-59935.chk" B after Tr= -0.000013 0.000007 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3388 2762. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2165 431. Error on total polarization charges = 0.01041 SCF Done: E(RB3LYP) = -1754.75209946 A.U. after 5 cycles NFock= 5 Conv=0.20D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001060 -0.000000157 -0.000000423 2 9 -0.000000611 0.000002342 0.000000224 3 9 0.000001144 0.000000052 0.000000449 4 8 -0.000001038 0.000000112 -0.000000340 5 1 -0.000001147 0.000000587 -0.000000306 6 7 -0.000001246 -0.000000557 -0.000000596 7 7 -0.000000196 -0.000000610 -0.000000171 8 7 -0.000000500 -0.000000647 -0.000000320 9 7 0.000000257 -0.000000187 0.000000040 10 7 0.000001688 -0.000000607 0.000000498 11 6 -0.000000629 -0.000000550 -0.000000346 12 6 -0.000001293 -0.000000664 -0.000000585 13 6 -0.000000201 -0.000000757 -0.000000222 14 6 -0.000000307 0.000000016 -0.000000144 15 6 -0.000000008 0.000000585 0.000000127 16 6 -0.000000445 0.000001231 0.000000072 17 6 -0.000000170 0.000001797 0.000000269 18 6 0.000000536 0.000001776 0.000000545 19 6 0.000000951 0.000001208 0.000000562 20 6 0.000000666 0.000000604 0.000000353 21 6 0.000000081 -0.000000100 0.000000008 22 6 -0.000000189 -0.000000138 -0.000000082 23 6 -0.000000837 -0.000000275 -0.000000379 24 6 -0.000000101 -0.000000262 -0.000000094 25 6 0.000000268 -0.000000336 0.000000042 26 6 -0.000000085 -0.000000456 -0.000000114 27 6 0.000000275 -0.000000525 0.000000005 28 6 0.000001006 -0.000000492 0.000000283 29 6 0.000001367 -0.000000360 0.000000430 30 6 0.000001001 -0.000000299 0.000000302 31 6 0.000001370 -0.000000531 0.000000444 32 1 -0.000000485 -0.000000476 -0.000000272 33 1 -0.000001630 -0.000000714 -0.000000744 34 1 -0.000001011 0.000001247 -0.000000143 35 1 0.000000733 0.000002258 0.000000711 36 1 0.000000649 -0.000000112 0.000000221 37 1 -0.000001219 -0.000000309 -0.000000512 38 1 -0.000000644 -0.000000491 -0.000000334 39 1 0.000000001 -0.000000604 -0.000000115 40 1 0.000001923 -0.000000328 0.000000656 41 1 0.000001271 -0.000000217 0.000000434 42 1 0.000000322 -0.000000895 -0.000000044 43 1 -0.000000455 -0.000001159 -0.000000387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002342 RMS 0.000000734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000050 RMS 0.000000010 Search for a local minimum. Step number 45 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 45 DE= -5.87D-11 DEPred=-1.11D-12 R= 5.30D+01 Trust test= 5.30D+01 RLast= 2.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 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 --- 0.00037 0.00288 0.00356 0.00648 0.00919 Eigenvalues --- 0.01192 0.01468 0.01510 0.01600 0.01734 Eigenvalues --- 0.01758 0.01790 0.01954 0.02009 0.02016 Eigenvalues --- 0.02019 0.02077 0.02083 0.02088 0.02128 Eigenvalues --- 0.02132 0.02152 0.02159 0.02167 0.02247 Eigenvalues --- 0.02308 0.02325 0.02413 0.02433 0.02440 Eigenvalues --- 0.02562 0.03873 0.04321 0.04747 0.05145 Eigenvalues --- 0.05469 0.06474 0.06702 0.07134 0.07468 Eigenvalues --- 0.07807 0.08263 0.09415 0.11756 0.12863 Eigenvalues --- 0.14455 0.15294 0.15819 0.15961 0.15986 Eigenvalues --- 0.16000 0.16004 0.16007 0.16058 0.16123 Eigenvalues --- 0.16267 0.17510 0.18833 0.19685 0.22032 Eigenvalues --- 0.22468 0.22917 0.23092 0.23225 0.23787 Eigenvalues --- 0.23944 0.24164 0.24307 0.24673 0.24972 Eigenvalues --- 0.25005 0.25107 0.25328 0.25755 0.25903 Eigenvalues --- 0.26612 0.28479 0.31165 0.33264 0.34042 Eigenvalues --- 0.34420 0.34675 0.35018 0.35038 0.35293 Eigenvalues --- 0.35386 0.35409 0.35496 0.35577 0.35734 Eigenvalues --- 0.35946 0.36036 0.36338 0.36744 0.38350 Eigenvalues --- 0.39403 0.39710 0.40445 0.41459 0.41918 Eigenvalues --- 0.42395 0.42552 0.44264 0.44821 0.44984 Eigenvalues --- 0.45537 0.45928 0.46133 0.46219 0.47772 Eigenvalues --- 0.48124 0.49344 0.50515 0.50643 0.51258 Eigenvalues --- 0.52290 0.52924 0.53517 0.54454 0.55765 Eigenvalues --- 0.58898 0.65438 1.25651 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.91324506D-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= 3.68948633D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003688 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 3.38081 -0.00000 0.00000 -0.00000 -0.00000 3.38081 R2 3.20006 -0.00000 0.00000 0.00000 0.00000 3.20006 R3 2.56551 -0.00000 0.00000 0.00000 0.00000 2.56551 R4 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R5 1.83169 0.00000 0.00000 0.00000 0.00000 1.83169 R6 2.68135 -0.00000 0.00000 -0.00000 -0.00000 2.68135 R7 2.57927 -0.00000 0.00000 -0.00000 -0.00000 2.57927 R8 2.50311 0.00000 0.00000 0.00000 0.00000 2.50311 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 2.55463 -0.00000 0.00000 -0.00000 -0.00000 2.55463 R12 2.73978 -0.00000 0.00000 0.00000 0.00000 2.73978 R13 2.54527 -0.00000 0.00000 -0.00000 -0.00000 2.54527 R14 2.53648 0.00000 0.00000 0.00000 0.00000 2.53648 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 -0.00000 -0.00000 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 2.96816 -0.00000 0.00000 0.00000 0.00000 2.96816 R22 2.80833 -0.00000 0.00000 -0.00000 -0.00000 2.80833 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 2.62670 R26 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R27 2.64246 -0.00000 0.00000 -0.00000 -0.00000 2.64246 R28 2.62420 -0.00000 0.00000 -0.00000 -0.00000 2.62420 R29 2.05904 -0.00000 0.00000 -0.00000 -0.00000 2.05904 R30 2.59130 0.00000 0.00000 0.00000 0.00000 2.59131 R31 2.61180 -0.00000 0.00000 0.00000 0.00000 2.61180 R32 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R33 2.66260 0.00000 0.00000 0.00000 0.00000 2.66260 R34 2.04247 0.00000 0.00000 0.00000 0.00000 2.04247 R35 2.78839 0.00000 0.00000 0.00000 0.00000 2.78839 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 1.90966 0.00000 0.00000 0.00000 0.00000 1.90966 A3 1.78924 0.00000 0.00000 0.00000 0.00000 1.78924 A4 1.78549 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 2.11333 A7 2.25802 0.00000 0.00000 0.00000 0.00000 2.25802 A8 1.96367 -0.00000 0.00000 0.00000 0.00000 1.96367 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 2.12174 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 0.00000 0.00000 2.14130 A15 1.96608 -0.00000 0.00000 -0.00000 -0.00000 1.96608 A16 1.87672 -0.00000 0.00000 -0.00000 -0.00000 1.87672 A17 1.90431 0.00000 0.00000 0.00000 0.00000 1.90432 A18 1.91815 -0.00000 0.00000 -0.00000 -0.00000 1.91815 A19 1.88414 0.00000 0.00000 0.00000 0.00000 1.88414 A20 1.91424 -0.00000 0.00000 0.00000 0.00000 1.91424 A21 1.83067 0.00000 0.00000 0.00000 0.00000 1.83067 A22 1.95405 -0.00000 0.00000 0.00000 0.00000 1.95405 A23 1.95491 -0.00000 0.00000 -0.00000 -0.00000 1.95491 A24 1.93598 -0.00000 0.00000 -0.00000 -0.00000 1.93598 A25 1.92359 -0.00000 0.00000 0.00000 0.00000 1.92359 A26 1.86594 0.00000 0.00000 -0.00000 -0.00000 1.86594 A27 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A28 2.12913 0.00000 0.00000 0.00000 0.00000 2.12913 A29 2.05559 -0.00000 0.00000 0.00000 0.00000 2.05559 A30 2.07348 0.00000 0.00000 -0.00000 -0.00000 2.07348 A31 2.13548 -0.00000 0.00000 0.00000 0.00000 2.13548 A32 2.07311 -0.00000 0.00000 -0.00000 -0.00000 2.07311 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 2.07516 0.00000 0.00000 -0.00000 -0.00000 2.07516 A37 2.06371 -0.00000 0.00000 0.00000 0.00000 2.06371 A38 2.14330 0.00000 0.00000 -0.00000 -0.00000 2.14330 A39 2.07164 -0.00000 0.00000 0.00000 0.00000 2.07164 A40 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 A41 2.08339 -0.00000 0.00000 -0.00000 -0.00000 2.08339 A42 2.15538 0.00000 0.00000 -0.00000 -0.00000 2.15538 A43 2.23719 -0.00000 0.00000 0.00000 0.00000 2.23719 A44 2.03567 0.00000 0.00000 0.00000 0.00000 2.03567 A45 2.01033 -0.00000 0.00000 -0.00000 -0.00000 2.01033 A46 1.96165 0.00000 0.00000 -0.00000 -0.00000 1.96165 A47 2.19347 0.00000 0.00000 0.00000 0.00000 2.19347 A48 2.12702 -0.00000 0.00000 -0.00000 -0.00000 2.12702 A49 1.95361 -0.00000 0.00000 -0.00000 -0.00000 1.95361 A50 2.09841 0.00000 0.00000 -0.00000 -0.00000 2.09841 A51 2.23115 0.00000 0.00000 0.00000 0.00000 2.23115 A52 1.99519 -0.00000 0.00000 -0.00000 -0.00000 1.99519 A53 2.10055 -0.00000 0.00000 -0.00000 -0.00000 2.10055 A54 2.18741 0.00000 0.00000 0.00000 0.00000 2.18741 A55 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A56 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A57 2.07787 0.00000 0.00000 -0.00000 -0.00000 2.07787 A58 2.10636 0.00000 0.00000 0.00000 0.00000 2.10636 A59 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A60 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 A61 2.09064 0.00000 0.00000 0.00000 0.00000 2.09064 A62 2.09812 0.00000 0.00000 -0.00000 -0.00000 2.09812 A63 2.09442 -0.00000 0.00000 0.00000 0.00000 2.09442 A64 2.09430 -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 2.09014 -0.00000 0.00000 0.00000 0.00000 2.09014 A68 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A69 2.09935 0.00000 0.00000 -0.00000 -0.00000 2.09935 A70 2.10705 -0.00000 0.00000 0.00000 0.00000 2.10705 A71 2.08039 0.00000 0.00000 -0.00000 -0.00000 2.08039 A72 2.09575 0.00000 0.00000 -0.00000 -0.00000 2.09575 A73 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 A74 3.14138 -0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00681 0.00000 0.00000 0.00000 0.00000 -0.00681 D2 3.08624 0.00000 0.00000 0.00000 0.00000 3.08624 D3 0.00170 -0.00000 0.00000 0.00000 0.00000 0.00170 D4 3.13770 -0.00000 0.00000 0.00000 0.00000 3.13770 D5 -2.91227 -0.00000 0.00000 0.00000 0.00000 -2.91227 D6 -0.81136 -0.00000 0.00000 0.00000 0.00000 -0.81136 D7 1.28448 -0.00000 0.00000 -0.00000 -0.00000 1.28448 D8 0.00205 0.00000 0.00000 0.00000 0.00000 0.00206 D9 3.13619 0.00000 0.00000 0.00000 0.00000 3.13619 D10 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00401 D11 3.13782 0.00000 0.00000 0.00000 0.00000 3.13782 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 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D15 -3.13358 0.00000 0.00000 0.00000 0.00000 -3.13358 D16 0.00477 0.00000 0.00000 0.00000 0.00000 0.00478 D17 -3.13705 0.00000 0.00000 0.00000 0.00000 -3.13705 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 1.78872 -0.00000 0.00000 0.00000 0.00000 1.78872 D21 -0.32730 -0.00000 0.00000 0.00000 0.00000 -0.32729 D22 -2.40234 -0.00000 0.00000 0.00000 0.00000 -2.40233 D23 -1.32385 -0.00000 0.00000 0.00000 0.00000 -1.32385 D24 2.84332 0.00000 0.00000 0.00000 0.00000 2.84333 D25 0.76828 0.00000 0.00000 0.00000 0.00000 0.76829 D26 0.01026 -0.00000 0.00000 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0.12741 -0.00000 0.00000 -0.00000 -0.00000 0.12740 D46 -3.01581 -0.00000 0.00000 -0.00000 -0.00000 -3.01582 D47 -1.90364 -0.00000 0.00000 -0.00000 -0.00000 -1.90364 D48 1.23633 -0.00000 0.00000 -0.00000 -0.00000 1.23633 D49 2.27393 -0.00000 0.00000 -0.00000 -0.00000 2.27392 D50 -0.86930 -0.00000 0.00000 -0.00000 -0.00000 -0.86930 D51 -3.11223 -0.00000 0.00000 -0.00000 -0.00000 -3.11223 D52 -0.02213 -0.00000 0.00000 -0.00000 -0.00000 -0.02213 D53 -0.01904 -0.00000 0.00000 -0.00000 -0.00000 -0.01904 D54 3.07105 -0.00000 0.00000 -0.00000 -0.00000 3.07105 D55 0.04797 -0.00000 0.00000 0.00000 0.00000 0.04797 D56 -3.13257 0.00000 0.00000 0.00000 0.00000 -3.13257 D57 -3.04428 -0.00000 0.00000 -0.00000 -0.00000 -3.04428 D58 0.05837 0.00000 0.00000 0.00000 0.00000 0.05837 D59 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D60 -0.04556 -0.00000 0.00000 -0.00000 -0.00000 -0.04556 D61 0.05053 0.00000 0.00000 0.00000 0.00000 0.05053 D62 -3.13752 -0.00000 0.00000 -0.00000 -0.00000 -3.13752 D63 -3.11542 -0.00000 0.00000 -0.00000 -0.00000 -3.11542 D64 0.07331 -0.00000 0.00000 -0.00000 -0.00000 0.07331 D65 0.07329 0.00000 0.00000 0.00000 0.00000 0.07329 D66 -3.02116 0.00000 0.00000 0.00000 0.00000 -3.02116 D67 -0.03429 -0.00000 0.00000 -0.00000 -0.00000 -0.03429 D68 3.05789 -0.00000 0.00000 -0.00000 -0.00000 3.05789 D69 3.07057 0.00000 0.00000 0.00000 0.00000 3.07057 D70 -0.03123 -0.00000 0.00000 -0.00000 -0.00000 -0.03123 D71 0.06480 -0.00000 0.00000 0.00000 0.00000 0.06481 D72 -3.12964 -0.00000 0.00000 0.00001 0.00001 -3.12964 D73 -3.07518 -0.00000 0.00000 0.00000 0.00000 -3.07518 D74 0.01356 -0.00000 0.00000 0.00000 0.00000 0.01356 D75 0.00378 0.00000 0.00000 -0.00000 -0.00000 0.00378 D76 3.13672 0.00000 0.00000 0.00000 0.00000 3.13672 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 -3.09275 -0.00000 0.00000 -0.00006 -0.00006 -3.09281 D80 0.04898 -0.00000 0.00000 -0.00006 -0.00006 0.04893 D81 0.05798 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-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 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.828022D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176698 5.334113 7.729668 2 9 0 -0.350240 7.448838 1.367159 3 9 0 2.902097 10.173457 4.808731 4 8 0 2.670620 5.922650 5.014239 5 1 0 1.722402 5.726676 4.969567 6 7 0 5.256573 6.050122 1.667673 7 7 0 4.960324 8.130424 2.528370 8 7 0 4.756778 7.180523 3.485720 9 7 0 1.853443 7.720869 8.754258 10 7 0 -0.050927 9.151666 15.999475 11 6 0 5.256019 7.399790 1.464388 12 6 0 4.935175 5.952683 2.948979 13 6 0 4.376924 7.547804 4.835838 14 6 0 2.858121 7.325572 5.114052 15 6 0 1.977219 8.111071 4.077691 16 6 0 1.169406 7.414354 3.168656 17 6 0 0.428545 8.136941 2.240720 18 6 0 0.421760 9.535096 2.219573 19 6 0 1.247667 10.223553 3.098381 20 6 0 2.010415 9.506294 3.983879 21 6 0 2.502284 7.840480 6.461922 22 6 0 2.169718 7.117855 7.592158 23 6 0 1.760468 5.492726 9.363434 24 6 0 1.630345 6.842886 9.744713 25 6 0 1.271651 7.317442 11.095044 26 6 0 1.089191 6.424426 12.164649 27 6 0 0.749168 6.891365 13.427708 28 6 0 0.586032 8.270405 13.641430 29 6 0 0.767997 9.172696 12.578734 30 6 0 1.107503 8.695580 11.320541 31 6 0 0.234672 8.756466 14.942662 32 1 0 5.485477 7.855363 0.510736 33 1 0 4.821719 5.044089 3.521127 34 1 0 1.137526 6.332835 3.132676 35 1 0 -0.267756 10.037153 1.541537 36 1 0 2.501600 8.917420 6.586178 37 1 0 1.622200 4.614116 9.977536 38 1 0 1.214175 5.357037 12.023977 39 1 0 0.610917 6.195767 14.247443 40 1 0 0.642450 10.236712 12.744397 41 1 0 1.248259 9.386070 10.497900 42 1 0 4.628704 8.596356 4.973004 43 1 0 4.941681 6.938254 5.544474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165123 0.000000 3 F 5.698888 5.463118 0.000000 4 O 2.822036 4.975544 4.262062 0.000000 5 H 2.824650 4.498781 4.603413 0.969288 0.000000 6 N 6.837110 5.786455 5.693127 4.231182 4.847419 7 N 6.528508 5.478600 3.689217 4.036899 4.713977 8 N 5.298786 5.535515 3.761363 2.875877 3.677351 9 N 2.617419 7.713588 4.762567 4.229551 4.279937 10 N 9.376872 14.734105 11.618828 11.768974 11.684782 11 C 7.280314 5.607317 4.941539 4.633322 5.250908 12 C 5.553990 5.716314 5.040538 3.065030 3.802073 13 C 4.256251 5.864094 3.011628 2.363138 3.221936 14 C 3.357334 4.934367 2.864543 1.418911 1.966520 15 C 4.592191 3.633538 2.375553 2.479337 2.558459 16 C 5.113205 2.357096 3.647563 2.808025 2.529297 17 C 6.406281 1.357608 4.106158 4.197904 3.863942 18 C 7.147672 2.382240 3.641883 5.090903 4.874238 19 C 6.798422 3.639983 2.380114 4.918646 4.893732 20 C 5.609427 4.080814 1.385851 3.786821 3.916637 21 C 2.827554 5.852083 2.887156 2.408774 2.702500 22 C 1.789047 6.723864 4.197684 2.885321 3.002241 23 C 1.693398 8.498345 6.630074 4.464158 4.400256 24 C 2.575909 8.629792 6.088840 4.930151 4.904735 25 C 4.009796 9.863039 7.094569 6.393649 6.344697 26 C 4.694732 10.941077 8.452893 7.340371 7.256516 27 C 6.077050 12.123379 9.470692 8.684287 8.593244 28 C 6.789769 12.337314 9.327505 9.180734 9.108409 29 C 6.342917 11.398313 8.119659 8.450110 8.407459 30 C 5.033587 10.136527 6.914359 7.064128 7.037568 31 C 8.216523 13.650872 10.574478 10.608390 10.528799 32 H 8.331728 5.912217 5.524506 5.651578 6.210733 33 H 4.979163 6.096848 5.626125 2.761970 3.488505 34 H 4.817640 2.564363 4.546784 2.461485 2.020811 35 H 8.147816 2.595493 4.554239 6.133746 5.855965 36 H 3.775344 6.126000 2.212995 3.386474 3.660797 37 H 2.424618 9.277109 7.698114 5.238870 5.131041 38 H 4.400916 10.972273 8.837803 7.181752 7.082346 39 H 6.758366 12.976738 10.495752 9.464091 9.355984 40 H 7.178921 11.755816 8.251352 9.081847 9.052884 41 H 4.994343 9.469873 5.976772 6.639949 6.646687 42 H 4.924810 6.253703 2.344228 3.314286 4.084319 43 H 3.872140 6.761293 3.894581 2.543682 3.487434 6 7 8 9 10 6 N 0.000000 7 N 2.270731 0.000000 8 N 2.198384 1.363913 0.000000 9 N 8.036938 6.970087 6.039770 0.000000 10 N 15.594539 14.409241 13.549668 7.626727 0.000000 11 C 1.364892 1.324130 2.093586 8.051262 15.572459 12 C 1.324589 2.218130 1.351854 6.806234 14.332137 13 C 3.613046 2.450348 1.449829 4.663896 12.116312 14 C 4.388265 3.428234 2.505475 3.796938 11.414447 15 C 4.561783 3.361501 2.990368 4.694449 12.137756 16 C 4.562786 3.910726 3.608940 5.635672 13.005282 17 C 5.290845 4.540903 4.604167 6.680541 13.804452 18 C 5.985403 4.760989 5.093086 6.931323 13.793337 19 C 5.961189 4.299991 4.660893 6.214446 13.010515 20 C 5.277071 3.565598 3.633164 5.095968 12.196287 21 C 5.811739 4.647456 3.791578 2.385394 9.960071 22 C 6.765222 5.869814 4.853827 1.346898 8.930321 23 C 8.471019 7.994662 6.809850 2.311787 7.791408 24 C 8.889127 8.051218 7.004540 1.342247 6.875986 25 C 10.313148 9.362432 8.370584 2.445509 5.400651 26 C 11.300162 10.523971 9.452338 3.727682 4.841858 27 C 12.622314 11.750092 10.723231 4.873257 3.516119 28 C 13.042793 11.943790 11.032743 5.078659 2.596673 29 C 12.204467 10.939458 10.127292 4.232330 3.517463 30 C 10.834716 9.615918 8.774795 2.844696 4.841735 31 C 14.448845 13.298058 12.417511 6.479910 1.163874 32 H 2.156338 2.102925 3.136389 9.009185 16.499490 33 H 2.153251 3.245033 2.137714 6.584943 14.011568 34 H 4.380948 4.267352 3.733925 5.834497 13.225458 35 H 6.813995 5.651749 6.098042 7.866892 14.486651 36 H 6.324790 4.809417 4.208976 2.559768 9.756045 37 H 9.182842 8.888057 7.652170 3.346908 7.723501 38 H 11.138867 10.577894 9.422153 4.085024 5.639527 39 H 13.410963 12.648988 11.574653 5.834800 3.499284 40 H 12.708717 11.289273 10.582585 4.870029 3.500518 41 H 10.255146 8.880849 8.145233 2.485846 5.657751 42 H 4.219329 2.510637 2.057426 4.771418 11.991262 43 H 3.989676 3.243223 2.081190 4.522435 11.795438 11 12 13 14 15 11 C 0.000000 12 C 2.097873 0.000000 13 C 3.487318 2.533040 0.000000 14 C 4.367547 3.299472 1.559984 0.000000 15 C 4.252741 3.831728 2.578884 1.570682 0.000000 16 C 4.427770 4.045462 3.617385 2.577636 1.401543 17 C 4.944753 5.057898 4.761450 3.849311 2.402815 18 C 5.338530 5.808325 5.141740 4.381308 2.810676 19 C 5.168216 5.644499 4.468852 3.880050 2.440056 20 C 4.617266 4.717350 3.187770 2.598354 1.398767 21 C 5.722989 4.671563 2.498816 1.486104 2.456312 22 C 6.866899 5.528515 3.557234 2.580320 3.657186 23 C 8.845942 7.171858 5.618568 4.756197 5.902693 24 C 9.056458 7.608966 5.669009 4.814919 5.817538 25 C 10.422644 9.035616 6.990955 6.187828 7.097246 26 C 11.524295 9.997135 8.110650 7.324759 8.308565 27 C 12.794187 11.322877 9.349426 8.587963 9.508870 28 C 13.070849 11.773504 9.614129 8.875319 9.665707 29 C 12.116692 10.975702 8.695808 7.968812 8.651993 30 C 10.771861 9.605082 7.352406 6.592578 7.318259 31 C 14.447088 13.183488 10.989405 10.272854 11.022731 32 H 1.081503 3.141346 4.475487 5.326743 5.009634 33 H 3.157232 1.079707 2.862673 3.405626 4.219873 34 H 4.569854 3.821047 3.856242 2.805677 2.181802 35 H 6.121578 6.762712 6.214686 5.466867 3.896380 36 H 6.010221 5.285941 2.907986 2.197327 2.686574 37 H 9.666349 7.884679 6.529325 5.703768 6.867525 38 H 11.489746 9.826302 8.153023 7.370533 8.444548 39 H 13.654052 12.100148 10.226882 9.473395 10.438344 40 H 12.512863 11.520877 9.149964 8.462039 9.022846 41 H 10.080267 9.075666 6.725081 5.985243 6.586052 42 H 3.759745 3.343593 1.087046 2.183976 2.840328 43 H 4.118121 2.776326 1.092093 2.162522 3.509272 16 17 18 19 20 16 C 0.000000 17 C 1.389990 0.000000 18 C 2.440754 1.398331 0.000000 19 C 2.811168 2.400102 1.388668 0.000000 20 C 2.397519 2.723241 2.374327 1.371260 0.000000 21 C 3.578232 4.712412 5.019743 4.308887 3.026147 22 C 4.544876 5.719100 6.145167 5.539817 4.330091 23 C 6.512855 7.713556 8.316709 7.867311 6.716458 24 C 6.616915 7.709009 8.083094 7.466531 6.358097 25 C 7.927640 8.932047 9.187724 8.508388 7.476998 26 C 9.050651 10.092251 10.441564 9.831363 8.790424 27 C 10.280966 11.260682 11.520365 10.864943 9.880005 28 C 10.523885 11.402579 11.492835 10.742832 9.839948 29 C 9.581360 10.395314 10.371279 9.550470 8.690593 30 C 8.252187 9.122292 9.165295 8.364105 7.436337 31 C 11.887061 12.718520 12.748265 11.977709 11.127013 32 H 5.087976 5.352073 5.602040 5.501206 5.183083 33 H 4.368270 5.523147 6.420500 6.307092 5.294227 34 H 1.082586 2.133785 3.405958 3.892428 3.399606 35 H 3.404706 2.141144 1.089599 2.180599 3.381850 36 H 3.964014 4.877469 4.875910 3.929766 2.712931 37 H 7.376123 8.584488 9.265154 8.884190 7.746485 38 H 9.091274 10.200843 10.686928 10.166138 9.082593 39 H 11.159587 12.163997 12.484252 11.871398 10.874692 40 H 9.996910 10.713638 10.550492 9.664993 8.896714 41 H 7.590237 8.391262 8.320818 7.446762 6.559558 42 H 4.076708 5.031677 5.114782 4.194448 2.943092 43 H 4.483441 5.720143 6.182899 5.515642 4.197929 21 22 23 24 25 21 C 0.000000 22 C 1.382107 0.000000 23 C 3.805393 2.438432 0.000000 24 C 3.540084 2.236074 1.408985 0.000000 25 C 4.822224 3.621681 2.562617 1.475553 0.000000 26 C 6.043438 4.749322 3.027455 2.514765 1.405285 27 C 7.245441 6.010234 4.415569 3.787252 2.428138 28 C 7.443265 6.358470 5.234124 4.279346 2.803978 29 C 6.495995 5.572535 4.986516 3.768731 2.428368 30 C 5.126674 4.185494 3.809843 2.487784 1.406078 31 C 8.826327 7.775562 6.641374 5.712124 4.236777 32 H 6.657047 7.853961 9.890804 10.057509 11.404966 33 H 4.674169 5.282698 6.610982 7.221743 8.668064 34 H 3.901209 4.644206 6.317926 6.649967 8.024135 35 H 6.058768 7.146579 9.270792 9.005455 10.051671 36 H 1.084085 2.088200 4.471125 3.878031 4.939896 37 H 4.852166 3.501216 1.080831 2.240913 2.946130 38 H 6.226008 4.863596 2.719437 2.752451 2.170117 39 H 8.179040 6.897313 5.066486 4.661821 3.410622 40 H 6.976418 6.213324 5.931803 4.635957 3.411509 41 H 4.500061 3.799635 4.087481 2.679750 2.153218 42 H 2.703680 3.884912 6.093863 5.902035 7.098224 43 H 2.757967 3.450948 5.176304 5.349397 6.664963 26 27 28 29 30 26 C 0.000000 27 C 1.388872 0.000000 28 C 2.416959 1.405006 0.000000 29 C 2.797789 2.434253 1.405903 0.000000 30 C 2.423013 2.797097 2.416451 1.387788 0.000000 31 C 3.726388 2.457315 1.432799 2.458829 3.726299 32 H 12.537487 13.791667 14.021125 13.024076 11.692925 33 H 9.515649 10.869151 11.435502 10.747944 9.378680 34 H 9.032567 10.317483 10.700105 9.870632 8.522006 35 H 11.302372 12.337390 12.257967 11.119343 9.965945 36 H 6.271304 7.347275 7.339251 6.243498 4.940335 37 H 2.888734 4.225132 5.278846 5.317570 4.327461 38 H 1.083849 2.130928 3.390934 3.881505 3.413512 39 H 2.149200 1.083944 2.161480 3.416339 3.881033 40 H 3.881908 3.416087 2.161993 1.084129 2.149123 41 H 3.402159 3.880260 3.400740 2.146171 1.083201 42 H 8.304528 9.457262 9.570321 8.548938 7.259471 43 H 7.676745 8.928872 9.290156 8.478985 7.152067 31 32 33 34 35 31 C 0.000000 32 H 15.383869 0.000000 33 H 12.855902 4.172084 0.000000 34 H 12.089868 5.300692 3.922376 0.000000 35 H 13.471553 6.238785 7.399474 4.269486 0.000000 36 H 8.660006 6.851458 5.457123 4.524097 5.862724 37 H 6.613379 10.726177 7.218519 7.073967 10.205260 38 H 4.586313 12.531574 9.241795 8.945015 11.575022 39 H 2.679938 14.670130 11.580634 11.128079 13.302945 40 H 2.681377 13.371170 11.379734 10.386074 11.241547 41 H 4.602138 10.956301 8.960903 7.973771 9.107066 42 H 10.896202 4.603799 3.842369 4.549577 6.150299 43 H 10.667135 5.145417 2.774200 4.544766 7.263946 36 37 38 39 40 36 H 0.000000 37 H 5.549151 0.000000 38 H 6.625967 2.215025 0.000000 39 H 8.347278 4.664378 2.451773 0.000000 40 H 6.566630 6.342635 4.965592 4.311540 0.000000 41 H 4.134255 4.814785 4.308500 4.964202 2.477367 42 H 2.688863 7.067010 8.477523 10.388486 8.886818 43 H 3.310022 6.006048 7.640583 9.749281 9.011222 41 42 43 41 H 0.000000 42 H 6.524992 0.000000 43 H 6.646021 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): 0.3099658 0.0578090 0.0546211 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 2787.7256690614 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-59935.chk" B after Tr= 0.000055 -0.000031 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 3.66D-15 for 3293. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2677 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3293. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3020 857. Error on total polarization charges = 0.01041 SCF Done: E(RB3LYP) = -1754.75209946 A.U. after 5 cycles NFock= 5 Conv=0.55D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001082 -0.000000189 -0.000000445 2 9 -0.000000593 0.000002356 0.000000231 3 9 0.000001152 0.000000027 0.000000435 4 8 -0.000001024 0.000000073 -0.000000404 5 1 -0.000001138 0.000000602 -0.000000315 6 7 -0.000001354 -0.000000632 -0.000000590 7 7 -0.000000091 -0.000000614 -0.000000162 8 7 -0.000000610 -0.000000700 -0.000000349 9 7 0.000000251 -0.000000209 0.000000020 10 7 0.000001679 -0.000000595 0.000000525 11 6 -0.000000633 -0.000000476 -0.000000333 12 6 -0.000001118 -0.000000652 -0.000000558 13 6 -0.000000281 -0.000000722 -0.000000242 14 6 -0.000000260 0.000000007 -0.000000078 15 6 0.000000001 0.000000648 0.000000162 16 6 -0.000000474 0.000001244 0.000000034 17 6 -0.000000199 0.000001737 0.000000247 18 6 0.000000569 0.000001790 0.000000551 19 6 0.000001010 0.000001149 0.000000631 20 6 0.000000608 0.000000659 0.000000329 21 6 0.000000071 -0.000000109 -0.000000003 22 6 -0.000000171 -0.000000068 -0.000000059 23 6 -0.000000813 -0.000000244 -0.000000347 24 6 -0.000000137 -0.000000271 -0.000000066 25 6 0.000000275 -0.000000346 0.000000046 26 6 -0.000000077 -0.000000448 -0.000000135 27 6 0.000000282 -0.000000473 0.000000018 28 6 0.000001002 -0.000000472 0.000000279 29 6 0.000001345 -0.000000382 0.000000459 30 6 0.000000989 -0.000000305 0.000000322 31 6 0.000001389 -0.000000560 0.000000373 32 1 -0.000000485 -0.000000479 -0.000000287 33 1 -0.000001633 -0.000000705 -0.000000737 34 1 -0.000001010 0.000001236 -0.000000130 35 1 0.000000705 0.000002257 0.000000695 36 1 0.000000656 -0.000000107 0.000000214 37 1 -0.000001220 -0.000000323 -0.000000500 38 1 -0.000000629 -0.000000499 -0.000000339 39 1 0.000000009 -0.000000605 -0.000000114 40 1 0.000001914 -0.000000344 0.000000650 41 1 0.000001261 -0.000000214 0.000000420 42 1 0.000000345 -0.000000884 -0.000000051 43 1 -0.000000479 -0.000001160 -0.000000394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002356 RMS 0.000000734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000065 RMS 0.000000017 Search for a local minimum. Step number 46 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 46 DE= 3.77D-11 DEPred=-2.83D-12 R=-1.33D+01 Trust test=-1.33D+01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 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 --- 0.00039 0.00288 0.00350 0.00654 0.00920 Eigenvalues --- 0.01189 0.01468 0.01511 0.01601 0.01734 Eigenvalues --- 0.01757 0.01791 0.01954 0.02006 0.02016 Eigenvalues --- 0.02019 0.02076 0.02083 0.02088 0.02128 Eigenvalues --- 0.02132 0.02152 0.02159 0.02167 0.02247 Eigenvalues --- 0.02312 0.02327 0.02413 0.02432 0.02438 Eigenvalues --- 0.02564 0.03900 0.04320 0.04744 0.05148 Eigenvalues --- 0.05467 0.06470 0.06693 0.07130 0.07456 Eigenvalues --- 0.07799 0.08263 0.09414 0.11696 0.12861 Eigenvalues --- 0.14409 0.15280 0.15809 0.15960 0.15986 Eigenvalues --- 0.16001 0.16004 0.16007 0.16054 0.16125 Eigenvalues --- 0.16265 0.17508 0.18853 0.19652 0.22032 Eigenvalues --- 0.22472 0.22916 0.23088 0.23219 0.23789 Eigenvalues --- 0.23947 0.24165 0.24311 0.24669 0.24966 Eigenvalues --- 0.25010 0.25105 0.25329 0.25757 0.25908 Eigenvalues --- 0.26613 0.28472 0.31168 0.33261 0.34119 Eigenvalues --- 0.34415 0.34670 0.34987 0.35038 0.35292 Eigenvalues --- 0.35386 0.35409 0.35493 0.35573 0.35729 Eigenvalues --- 0.35950 0.36042 0.36321 0.36664 0.38361 Eigenvalues --- 0.39402 0.39716 0.40442 0.41452 0.41918 Eigenvalues --- 0.42370 0.42565 0.44249 0.44822 0.44979 Eigenvalues --- 0.45505 0.45932 0.46133 0.46214 0.47764 Eigenvalues --- 0.48133 0.49331 0.50511 0.50645 0.51250 Eigenvalues --- 0.52233 0.52929 0.53532 0.54451 0.55765 Eigenvalues --- 0.58909 0.65509 1.25646 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-5.38025017D-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: 0.35938 0.64062 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002353 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 3.38081 0.00000 0.00000 0.00000 0.00000 3.38081 R2 3.20006 0.00000 -0.00000 -0.00000 -0.00000 3.20006 R3 2.56551 -0.00000 -0.00000 -0.00000 -0.00000 2.56551 R4 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R5 1.83169 -0.00000 -0.00000 0.00000 0.00000 1.83169 R6 2.68135 0.00000 0.00000 0.00000 0.00000 2.68135 R7 2.57927 0.00000 0.00000 0.00000 0.00000 2.57927 R8 2.50311 -0.00000 -0.00000 0.00000 -0.00000 2.50311 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 2.55463 -0.00000 0.00000 -0.00000 0.00000 2.55463 R12 2.73978 0.00000 -0.00000 -0.00000 -0.00000 2.73978 R13 2.54527 -0.00000 0.00000 -0.00000 0.00000 2.54527 R14 2.53648 0.00000 -0.00000 0.00000 -0.00000 2.53648 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 -0.00000 -0.00000 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 2.96816 0.00000 -0.00000 -0.00000 -0.00000 2.96816 R22 2.80833 -0.00000 0.00000 -0.00000 0.00000 2.80833 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 2.62670 R26 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 R27 2.64246 0.00000 0.00000 -0.00000 -0.00000 2.64246 R28 2.62420 -0.00000 0.00000 -0.00000 0.00000 2.62420 R29 2.05904 0.00000 0.00000 -0.00000 0.00000 2.05904 R30 2.59131 -0.00000 -0.00000 -0.00000 -0.00000 2.59130 R31 2.61180 0.00000 -0.00000 -0.00000 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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 2.11333 A7 2.25802 -0.00000 -0.00000 -0.00000 -0.00000 2.25802 A8 1.96367 0.00000 -0.00000 0.00000 -0.00000 1.96367 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 2.12174 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 -0.00000 -0.00000 2.14130 A15 1.96608 0.00000 0.00000 0.00000 0.00000 1.96608 A16 1.87672 0.00000 0.00000 0.00000 0.00000 1.87672 A17 1.90432 -0.00000 -0.00000 -0.00000 -0.00000 1.90431 A18 1.91815 0.00000 0.00000 0.00000 0.00000 1.91815 A19 1.88414 -0.00000 -0.00000 -0.00000 -0.00000 1.88414 A20 1.91424 0.00000 -0.00000 -0.00000 -0.00000 1.91424 A21 1.83067 -0.00000 -0.00000 -0.00000 -0.00000 1.83067 A22 1.95405 0.00000 -0.00000 0.00000 -0.00000 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-0.00000 -0.00337 D95 -0.00086 -0.00000 -0.00000 -0.00000 -0.00000 -0.00087 D96 3.14108 -0.00000 0.00000 -0.00000 0.00000 3.14108 D97 3.13938 -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 -0.00029 -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 0.000146 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-5.139744D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176684 5.334115 7.729664 2 9 0 -0.350235 7.448857 1.367150 3 9 0 2.902105 10.173458 4.808732 4 8 0 2.670609 5.922653 5.014237 5 1 0 1.722391 5.726682 4.969562 6 7 0 5.256574 6.050108 1.667682 7 7 0 4.960327 8.130412 2.528373 8 7 0 4.756777 7.180514 3.485724 9 7 0 1.853438 7.720871 8.754257 10 7 0 -0.050918 9.151660 15.999479 11 6 0 5.256023 7.399775 1.464393 12 6 0 4.935173 5.952672 2.948987 13 6 0 4.376920 7.547799 4.835840 14 6 0 2.858116 7.325573 5.114050 15 6 0 1.977219 8.111077 4.077689 16 6 0 1.169406 7.414364 3.168651 17 6 0 0.428551 8.136956 2.240713 18 6 0 0.421772 9.535111 2.219568 19 6 0 1.247679 10.223563 3.098378 20 6 0 2.010422 9.506300 3.983878 21 6 0 2.502278 7.840482 6.461920 22 6 0 2.169710 7.117856 7.592155 23 6 0 1.760458 5.492727 9.363431 24 6 0 1.630340 6.842888 9.744712 25 6 0 1.271649 7.317443 11.095044 26 6 0 1.089232 6.424428 12.164657 27 6 0 0.749212 6.891365 13.427718 28 6 0 0.586036 8.270402 13.641432 29 6 0 0.767959 9.172692 12.578727 30 6 0 1.107463 8.695577 11.320533 31 6 0 0.234679 8.756461 14.942666 32 1 0 5.485484 7.855345 0.510741 33 1 0 4.821714 5.044080 3.521136 34 1 0 1.137521 6.332846 3.132670 35 1 0 -0.267740 10.037171 1.541531 36 1 0 2.501598 8.917422 6.586177 37 1 0 1.622184 4.614118 9.977532 38 1 0 1.214250 5.357043 12.023991 39 1 0 0.610994 6.195769 14.247460 40 1 0 0.642381 10.236704 12.744385 41 1 0 1.248187 9.386065 10.497886 42 1 0 4.628704 8.596350 4.973006 43 1 0 4.941673 6.938247 5.544479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165126 0.000000 3 F 5.698888 5.463118 0.000000 4 O 2.822036 4.975544 4.262062 0.000000 5 H 2.824651 4.498781 4.603413 0.969288 0.000000 6 N 6.837104 5.786460 5.693131 4.231180 4.847419 7 N 6.528505 5.478597 3.689221 4.036896 4.713974 8 N 5.298782 5.535516 3.761366 2.875876 3.677350 9 N 2.617419 7.713592 4.762568 4.229552 4.279939 10 N 9.376871 14.734116 11.618831 11.768974 11.684784 11 C 7.280309 5.607317 4.941544 4.633319 5.250906 12 C 5.553985 5.716320 5.040541 3.065030 3.802074 13 C 4.256248 5.864094 3.011628 2.363138 3.221936 14 C 3.357334 4.934367 2.864543 1.418911 1.966520 15 C 4.592192 3.633538 2.375553 2.479337 2.558459 16 C 5.113207 2.357096 3.647563 2.808025 2.529297 17 C 6.406283 1.357608 4.106158 4.197904 3.863943 18 C 7.147674 2.382240 3.641883 5.090903 4.874239 19 C 6.798423 3.639983 2.380114 4.918646 4.893733 20 C 5.609428 4.080813 1.385851 3.786821 3.916637 21 C 2.827554 5.852084 2.887156 2.408774 2.702500 22 C 1.789048 6.723866 4.197684 2.885321 3.002242 23 C 1.693398 8.498351 6.630074 4.464157 4.400257 24 C 2.575908 8.629798 6.088841 4.930151 4.904737 25 C 4.009795 9.863047 7.094570 6.393649 6.344699 26 C 4.694731 10.941100 8.452891 7.340371 7.256524 27 C 6.077049 12.123402 9.470692 8.684287 8.593251 28 C 6.789768 12.337323 9.327507 9.180734 9.108411 29 C 6.342917 11.398308 8.119664 8.450110 8.407456 30 C 5.033587 10.136519 6.914363 7.064128 7.037564 31 C 8.216522 13.650882 10.574481 10.608390 10.528801 32 H 8.331723 5.912215 5.524512 5.651575 6.210730 33 H 4.979157 6.096857 5.626128 2.761972 3.488508 34 H 4.817642 2.564364 4.546784 2.461485 2.020811 35 H 8.147818 2.595493 4.554239 6.133746 5.855966 36 H 3.775344 6.126000 2.212994 3.386474 3.660796 37 H 2.424619 9.277115 7.698114 5.238870 5.131043 38 H 4.400915 10.972309 8.837798 7.181752 7.082359 39 H 6.758365 12.976770 10.495750 9.464091 9.355994 40 H 7.178920 11.755801 8.251360 9.081847 9.052878 41 H 4.994343 9.469850 5.976780 6.639949 6.646677 42 H 4.924809 6.253701 2.344228 3.314286 4.084319 43 H 3.872136 6.761294 3.894580 2.543683 3.487435 6 7 8 9 10 6 N 0.000000 7 N 2.270731 0.000000 8 N 2.198384 1.363913 0.000000 9 N 8.036935 6.970087 6.039768 0.000000 10 N 15.594535 14.409241 13.549665 7.626728 0.000000 11 C 1.364892 1.324130 2.093586 8.051261 15.572458 12 C 1.324589 2.218130 1.351854 6.806231 14.332131 13 C 3.613046 2.450348 1.449829 4.663894 12.116310 14 C 4.388265 3.428234 2.505475 3.796938 11.414448 15 C 4.561787 3.361500 2.990370 4.694451 12.137761 16 C 4.562790 3.910724 3.608941 5.635675 13.005289 17 C 5.290851 4.540901 4.604169 6.680545 13.804461 18 C 5.985410 4.760990 5.093088 6.931327 13.793347 19 C 5.961196 4.299993 4.660896 6.214449 13.010524 20 C 5.277076 3.565600 3.633167 5.095970 12.196293 21 C 5.811739 4.647457 3.791578 2.385395 9.960072 22 C 6.765220 5.869813 4.853825 1.346898 8.930321 23 C 8.471013 7.994658 6.809845 2.311787 7.791406 24 C 8.889122 8.051216 7.004536 1.342247 6.875985 25 C 10.313143 9.362431 8.370580 2.445509 5.400651 26 C 11.300148 10.523960 9.452324 3.727681 4.841858 27 C 12.622301 11.750083 10.723219 4.873257 3.516119 28 C 13.042789 11.943789 11.032740 5.078659 2.596673 29 C 12.204471 10.939466 10.127297 4.232331 3.517463 30 C 10.834720 9.615927 8.774801 2.844698 4.841735 31 C 14.448840 13.298058 12.417508 6.479910 1.163874 32 H 2.156338 2.102925 3.136389 9.009184 16.499491 33 H 2.153251 3.245033 2.137714 6.584939 14.011559 34 H 4.380950 4.267348 3.733925 5.834500 13.225463 35 H 6.814003 5.651749 6.098045 7.866896 14.486664 36 H 6.324791 4.809419 4.208978 2.559768 9.756047 37 H 9.182835 8.888053 7.652165 3.346908 7.723497 38 H 11.138845 10.577875 9.422131 4.085022 5.639528 39 H 13.410945 12.648973 11.574636 5.834799 3.499284 40 H 12.708726 11.289288 10.582597 4.870031 3.500518 41 H 10.255159 8.880866 8.145248 2.485849 5.657751 42 H 4.219329 2.510638 2.057426 4.771417 11.991261 43 H 3.989676 3.243224 2.081190 4.522430 11.795431 11 12 13 14 15 11 C 0.000000 12 C 2.097873 0.000000 13 C 3.487318 2.533040 0.000000 14 C 4.367547 3.299474 1.559984 0.000000 15 C 4.252743 3.831733 2.578884 1.570682 0.000000 16 C 4.427771 4.045467 3.617385 2.577636 1.401543 17 C 4.944755 5.057904 4.761450 3.849311 2.402816 18 C 5.338533 5.808331 5.141740 4.381308 2.810676 19 C 5.168221 5.644506 4.468852 3.880050 2.440056 20 C 4.617270 4.717355 3.187770 2.598354 1.398767 21 C 5.722990 4.671563 2.498816 1.486104 2.456312 22 C 6.866897 5.528513 3.557232 2.580320 3.657187 23 C 8.845937 7.171852 5.618565 4.756197 5.902695 24 C 9.056455 7.608961 5.669005 4.814919 5.817540 25 C 10.422641 9.035610 6.990951 6.187828 7.097249 26 C 11.524283 9.997120 8.110636 7.324757 8.308572 27 C 12.794177 11.322863 9.349414 8.587961 9.508877 28 C 13.070848 11.773498 9.614126 8.875319 9.665711 29 C 12.116698 10.975705 8.695814 7.968815 8.651994 30 C 10.771868 9.605086 7.352413 6.592581 7.318258 31 C 14.447087 13.183483 10.989402 10.272855 11.022735 32 H 1.081503 3.141346 4.475487 5.326742 5.009635 33 H 3.157232 1.079707 2.862672 3.405628 4.219878 34 H 4.569852 3.821051 3.856242 2.805677 2.181802 35 H 6.121582 6.762719 6.214686 5.466867 3.896380 36 H 6.010223 5.285942 2.907986 2.197327 2.686574 37 H 9.666344 7.884673 6.529322 5.703768 6.867527 38 H 11.489726 9.826278 8.153000 7.370528 8.444557 39 H 13.654037 12.100128 10.226865 9.473393 10.438353 40 H 12.512877 11.520887 9.149977 8.462043 9.022844 41 H 10.080282 9.075678 6.725099 5.985247 6.586047 42 H 3.759745 3.343592 1.087046 2.183976 2.840327 43 H 4.118121 2.776325 1.092093 2.162522 3.509272 16 17 18 19 20 16 C 0.000000 17 C 1.389990 0.000000 18 C 2.440754 1.398331 0.000000 19 C 2.811168 2.400103 1.388668 0.000000 20 C 2.397519 2.723241 2.374327 1.371259 0.000000 21 C 3.578233 4.712412 5.019744 4.308887 3.026147 22 C 4.544878 5.719102 6.145169 5.539818 4.330092 23 C 6.512859 7.713561 8.316713 7.867314 6.716460 24 C 6.616919 7.709014 8.083099 7.466535 6.358099 25 C 7.927645 8.932053 9.187731 8.508394 7.477002 26 C 9.050665 10.092270 10.441583 9.831376 8.790431 27 C 10.280980 11.260701 11.520383 10.864956 9.880012 28 C 10.523891 11.402588 11.492844 10.742839 9.839953 29 C 9.581358 10.395311 10.371277 9.550470 8.690595 30 C 8.252183 9.122286 9.165290 8.364103 7.436337 31 C 11.887067 12.718529 12.748275 11.977717 11.127019 32 H 5.087975 5.352073 5.602043 5.501210 5.183087 33 H 4.368278 5.523155 6.420508 6.307099 5.294232 34 H 1.082586 2.133785 3.405958 3.892428 3.399606 35 H 3.404706 2.141144 1.089599 2.180599 3.381850 36 H 3.964014 4.877469 4.875909 3.929766 2.712931 37 H 7.376127 8.584492 9.265159 8.884193 7.746487 38 H 9.091294 10.200871 10.686954 10.166155 9.082601 39 H 11.159606 12.164023 12.484278 11.871416 10.874701 40 H 9.996902 10.713626 10.550482 9.664989 8.896713 41 H 7.590224 8.391244 8.320801 7.446752 6.559554 42 H 4.076707 5.031675 5.114780 4.194447 2.943092 43 H 4.483442 5.720144 6.182899 5.515641 4.197929 21 22 23 24 25 21 C 0.000000 22 C 1.382107 0.000000 23 C 3.805393 2.438432 0.000000 24 C 3.540083 2.236074 1.408985 0.000000 25 C 4.822225 3.621681 2.562616 1.475553 0.000000 26 C 6.043436 4.749321 3.027455 2.514765 1.405285 27 C 7.245440 6.010233 4.415568 3.787251 2.428138 28 C 7.443266 6.358470 5.234123 4.279346 2.803978 29 C 6.495997 5.572536 4.986514 3.768731 2.428368 30 C 5.126677 4.185495 3.809842 2.487784 1.406078 31 C 8.826328 7.775563 6.641372 5.712124 4.236777 32 H 6.657047 7.853960 9.890799 10.057506 11.404964 33 H 4.674169 5.282695 6.610974 7.221736 8.668057 34 H 3.901209 4.644208 6.317929 6.649971 8.024140 35 H 6.058769 7.146581 9.270797 9.005461 10.051679 36 H 1.084085 2.088200 4.471125 3.878031 4.939897 37 H 4.852166 3.501216 1.080831 2.240912 2.946129 38 H 6.226004 4.863593 2.719437 2.752450 2.170117 39 H 8.179038 6.897312 5.066485 4.661820 3.410622 40 H 6.976422 6.213326 5.931801 4.635957 3.411509 41 H 4.500066 3.799637 4.087479 2.679751 2.153218 42 H 2.703681 3.884911 6.093861 5.902033 7.098222 43 H 2.757966 3.450945 5.176297 5.349390 6.664956 26 27 28 29 30 26 C 0.000000 27 C 1.388872 0.000000 28 C 2.416959 1.405006 0.000000 29 C 2.797789 2.434253 1.405903 0.000000 30 C 2.423013 2.797097 2.416451 1.387788 0.000000 31 C 3.726388 2.457315 1.432799 2.458829 3.726299 32 H 12.537477 13.791658 14.021124 13.024084 11.692932 33 H 9.515631 10.869135 11.435493 10.747945 9.378682 34 H 9.032581 10.317497 10.700110 9.870628 8.522001 35 H 11.302394 12.337412 12.257978 11.119340 9.965939 36 H 6.271302 7.347274 7.339253 6.243503 4.940339 37 H 2.888733 4.225130 5.278843 5.317567 4.327459 38 H 1.083849 2.130928 3.390934 3.881506 3.413512 39 H 2.149200 1.083944 2.161480 3.416339 3.881033 40 H 3.881908 3.416087 2.161993 1.084129 2.149123 41 H 3.402159 3.880260 3.400740 2.146171 1.083202 42 H 8.304514 9.457250 9.570320 8.548948 7.259482 43 H 7.676723 8.928852 9.290149 8.478991 7.152075 31 32 33 34 35 31 C 0.000000 32 H 15.383869 0.000000 33 H 12.855894 4.172084 0.000000 34 H 12.089874 5.300688 3.922384 0.000000 35 H 13.471565 6.238789 7.399482 4.269486 0.000000 36 H 8.660008 6.851461 5.457123 4.524097 5.862724 37 H 6.613376 10.726173 7.218511 7.073971 10.205265 38 H 4.586313 12.531556 9.241768 8.945036 11.575054 39 H 2.679938 14.670116 11.580611 11.128098 13.302976 40 H 2.681376 13.371185 11.379740 10.386065 11.241534 41 H 4.602138 10.956316 8.960913 7.973757 9.107045 42 H 10.896201 4.603800 3.842369 4.549577 6.150298 43 H 10.667128 5.145417 2.774198 4.544767 7.263946 36 37 38 39 40 36 H 0.000000 37 H 5.549151 0.000000 38 H 6.625963 2.215027 0.000000 39 H 8.347276 4.664377 2.451773 0.000000 40 H 6.566637 6.342631 4.965592 4.311540 0.000000 41 H 4.134263 4.814782 4.308500 4.964203 2.477367 42 H 2.688864 7.067009 8.477499 10.388468 8.886837 43 H 3.310021 6.006042 7.640548 9.749253 9.011237 41 42 43 41 H 0.000000 42 H 6.525017 0.000000 43 H 6.646043 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): 0.3099658 0.0578090 0.0546211 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 2787.7255300348 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-59935.chk" B after Tr= -0.000035 0.000020 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1974. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2824 1270. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1974. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1966 1850. Error on total polarization charges = 0.01041 SCF Done: E(RB3LYP) = -1754.75209946 A.U. after 5 cycles NFock= 5 Conv=0.45D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001074 -0.000000156 -0.000000426 2 9 -0.000000615 0.000002333 0.000000213 3 9 0.000001128 0.000000033 0.000000432 4 8 -0.000001034 0.000000100 -0.000000372 5 1 -0.000001140 0.000000593 -0.000000314 6 7 -0.000001304 -0.000000551 -0.000000621 7 7 -0.000000140 -0.000000602 -0.000000160 8 7 -0.000000555 -0.000000650 -0.000000321 9 7 0.000000244 -0.000000188 0.000000049 10 7 0.000001684 -0.000000601 0.000000507 11 6 -0.000000624 -0.000000576 -0.000000341 12 6 -0.000001205 -0.000000661 -0.000000579 13 6 -0.000000229 -0.000000732 -0.000000233 14 6 -0.000000312 -0.000000004 -0.000000113 15 6 -0.000000008 0.000000621 0.000000119 16 6 -0.000000444 0.000001218 0.000000075 17 6 -0.000000174 0.000001783 0.000000275 18 6 0.000000537 0.000001788 0.000000541 19 6 0.000000963 0.000001201 0.000000580 20 6 0.000000682 0.000000618 0.000000373 21 6 0.000000086 -0.000000087 0.000000010 22 6 -0.000000172 -0.000000141 -0.000000087 23 6 -0.000000826 -0.000000266 -0.000000362 24 6 -0.000000104 -0.000000274 -0.000000086 25 6 0.000000266 -0.000000335 0.000000037 26 6 -0.000000086 -0.000000455 -0.000000119 27 6 0.000000274 -0.000000527 0.000000004 28 6 0.000001004 -0.000000483 0.000000285 29 6 0.000001369 -0.000000360 0.000000429 30 6 0.000001001 -0.000000305 0.000000307 31 6 0.000001375 -0.000000538 0.000000428 32 1 -0.000000491 -0.000000479 -0.000000265 33 1 -0.000001630 -0.000000720 -0.000000738 34 1 -0.000001010 0.000001244 -0.000000140 35 1 0.000000729 0.000002261 0.000000706 36 1 0.000000647 -0.000000111 0.000000221 37 1 -0.000001220 -0.000000305 -0.000000514 38 1 -0.000000644 -0.000000488 -0.000000333 39 1 -0.000000000 -0.000000604 -0.000000114 40 1 0.000001922 -0.000000330 0.000000655 41 1 0.000001270 -0.000000216 0.000000434 42 1 0.000000326 -0.000000889 -0.000000049 43 1 -0.000000466 -0.000001159 -0.000000394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002333 RMS 0.000000734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000031 RMS 0.000000007 Search for a local minimum. Step number 47 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 47 DE= -1.73D-11 DEPred=-5.14D-12 R= 3.36D+00 Trust test= 3.36D+00 RLast= 7.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00035 0.00294 0.00353 0.00646 0.00919 Eigenvalues --- 0.01190 0.01468 0.01510 0.01601 0.01734 Eigenvalues --- 0.01758 0.01790 0.01954 0.02011 0.02016 Eigenvalues --- 0.02019 0.02077 0.02083 0.02088 0.02128 Eigenvalues --- 0.02132 0.02152 0.02159 0.02167 0.02247 Eigenvalues --- 0.02307 0.02325 0.02413 0.02433 0.02440 Eigenvalues --- 0.02567 0.03896 0.04328 0.04749 0.05150 Eigenvalues --- 0.05469 0.06474 0.06709 0.07136 0.07468 Eigenvalues --- 0.07808 0.08263 0.09418 0.11766 0.12863 Eigenvalues --- 0.14458 0.15304 0.15816 0.15960 0.15986 Eigenvalues --- 0.16001 0.16004 0.16007 0.16057 0.16125 Eigenvalues --- 0.16271 0.17507 0.18864 0.19690 0.22031 Eigenvalues --- 0.22477 0.22917 0.23091 0.23217 0.23789 Eigenvalues --- 0.23946 0.24170 0.24319 0.24675 0.24969 Eigenvalues --- 0.25007 0.25107 0.25334 0.25757 0.25918 Eigenvalues --- 0.26615 0.28479 0.31166 0.33265 0.34096 Eigenvalues --- 0.34419 0.34682 0.35018 0.35037 0.35293 Eigenvalues --- 0.35386 0.35410 0.35496 0.35576 0.35735 Eigenvalues --- 0.35948 0.36042 0.36337 0.36768 0.38361 Eigenvalues --- 0.39397 0.39725 0.40457 0.41462 0.41919 Eigenvalues --- 0.42409 0.42571 0.44287 0.44828 0.44991 Eigenvalues --- 0.45532 0.45924 0.46133 0.46224 0.47768 Eigenvalues --- 0.48137 0.49350 0.50529 0.50646 0.51268 Eigenvalues --- 0.52290 0.52930 0.53541 0.54459 0.55793 Eigenvalues --- 0.58906 0.65482 1.25668 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.05850782D-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: 0.61761 0.38239 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000890 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 3.38081 -0.00000 -0.00000 0.00000 -0.00000 3.38081 R2 3.20006 -0.00000 0.00000 0.00000 0.00000 3.20006 R3 2.56551 0.00000 0.00000 -0.00000 0.00000 2.56551 R4 2.61888 0.00000 -0.00000 0.00000 -0.00000 2.61888 R5 1.83169 0.00000 -0.00000 -0.00000 -0.00000 1.83169 R6 2.68135 0.00000 -0.00000 0.00000 -0.00000 2.68135 R7 2.57927 -0.00000 -0.00000 0.00000 -0.00000 2.57927 R8 2.50311 0.00000 0.00000 -0.00000 0.00000 2.50311 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 2.55463 0.00000 -0.00000 0.00000 0.00000 2.55463 R12 2.73978 -0.00000 0.00000 -0.00000 0.00000 2.73978 R13 2.54527 -0.00000 -0.00000 -0.00000 -0.00000 2.54527 R14 2.53648 0.00000 0.00000 0.00000 0.00000 2.53648 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 -0.00000 -0.00000 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 2.96816 -0.00000 0.00000 -0.00000 0.00000 2.96816 R22 2.80833 -0.00000 -0.00000 -0.00000 -0.00000 2.80833 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 2.62670 R26 2.04579 -0.00000 -0.00000 0.00000 -0.00000 2.04579 R27 2.64246 0.00000 0.00000 0.00000 0.00000 2.64246 R28 2.62420 -0.00000 -0.00000 -0.00000 -0.00000 2.62420 R29 2.05904 -0.00000 -0.00000 0.00000 -0.00000 2.05904 R30 2.59130 0.00000 0.00000 -0.00000 -0.00000 2.59130 R31 2.61180 0.00000 0.00000 0.00000 0.00000 2.61180 R32 2.04862 -0.00000 -0.00000 0.00000 0.00000 2.04862 R33 2.66260 0.00000 0.00000 -0.00000 0.00000 2.66260 R34 2.04247 -0.00000 -0.00000 0.00000 0.00000 2.04247 R35 2.78839 0.00000 0.00000 -0.00000 0.00000 2.78839 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 1.90966 0.00000 0.00000 -0.00000 -0.00000 1.90966 A3 1.78924 -0.00000 0.00000 -0.00000 -0.00000 1.78924 A4 1.78549 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 2.11333 A7 2.25802 0.00000 0.00000 -0.00000 0.00000 2.25802 A8 1.96367 0.00000 0.00000 0.00000 0.00000 1.96367 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 2.12174 -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 -0.00000 0.00000 2.14130 A15 1.96608 0.00000 -0.00000 0.00000 0.00000 1.96608 A16 1.87672 -0.00000 -0.00000 0.00000 0.00000 1.87672 A17 1.90431 -0.00000 0.00000 -0.00000 -0.00000 1.90431 A18 1.91815 0.00000 -0.00000 0.00000 0.00000 1.91815 A19 1.88414 -0.00000 0.00000 -0.00000 -0.00000 1.88414 A20 1.91424 0.00000 0.00000 -0.00000 0.00000 1.91424 A21 1.83067 0.00000 0.00000 -0.00000 -0.00000 1.83067 A22 1.95405 -0.00000 0.00000 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0.00000 0.00000 -3.12847 D41 2.00105 0.00000 0.00000 0.00000 0.00000 2.00105 D42 -1.09004 -0.00000 0.00000 0.00000 0.00000 -1.09004 D43 -2.18443 -0.00000 0.00000 0.00000 0.00000 -2.18443 D44 1.00766 -0.00000 0.00000 0.00000 0.00000 1.00766 D45 0.12741 -0.00000 -0.00000 -0.00000 -0.00000 0.12740 D46 -3.01581 -0.00000 -0.00000 -0.00000 -0.00000 -3.01582 D47 -1.90364 -0.00000 -0.00000 -0.00000 -0.00000 -1.90364 D48 1.23633 -0.00000 -0.00000 -0.00000 -0.00000 1.23633 D49 2.27392 -0.00000 -0.00000 -0.00000 -0.00000 2.27392 D50 -0.86930 -0.00000 -0.00000 -0.00000 -0.00000 -0.86930 D51 -3.11223 -0.00000 -0.00000 -0.00000 -0.00000 -3.11223 D52 -0.02213 -0.00000 -0.00000 -0.00000 -0.00000 -0.02213 D53 -0.01904 -0.00000 -0.00000 0.00000 0.00000 -0.01904 D54 3.07105 0.00000 -0.00000 0.00000 0.00000 3.07105 D55 0.04797 0.00000 -0.00000 0.00000 0.00000 0.04797 D56 -3.13257 0.00000 0.00000 0.00000 0.00000 -3.13257 D57 -3.04428 -0.00000 -0.00000 0.00000 0.00000 -3.04428 D58 0.05837 0.00000 0.00000 0.00000 0.00000 0.05837 D59 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D60 -0.04556 -0.00000 -0.00000 -0.00000 -0.00000 -0.04556 D61 0.05053 -0.00000 0.00000 -0.00000 -0.00000 0.05053 D62 -3.13752 -0.00000 0.00000 -0.00000 -0.00000 -3.13752 D63 -3.11542 0.00000 -0.00000 0.00000 0.00000 -3.11542 D64 0.07331 0.00000 -0.00000 0.00000 0.00000 0.07331 D65 0.07329 0.00000 0.00000 0.00000 0.00000 0.07329 D66 -3.02116 0.00000 -0.00000 0.00000 0.00000 -3.02116 D67 -0.03429 -0.00000 0.00000 -0.00000 -0.00000 -0.03429 D68 3.05789 -0.00000 0.00000 -0.00000 -0.00000 3.05789 D69 3.07057 0.00000 0.00000 -0.00000 -0.00000 3.07057 D70 -0.03123 -0.00000 -0.00000 -0.00000 -0.00000 -0.03123 D71 0.06481 -0.00000 0.00000 0.00000 0.00000 0.06481 D72 -3.12964 -0.00000 0.00000 0.00000 0.00000 -3.12964 D73 -3.07518 -0.00000 -0.00000 0.00000 0.00000 -3.07518 D74 0.01356 -0.00000 0.00000 0.00000 0.00000 0.01356 D75 0.00378 0.00000 -0.00000 -0.00000 -0.00000 0.00378 D76 3.13672 -0.00000 0.00000 -0.00000 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0.00000 -0.00337 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 3.13938 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 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.281311D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176690 5.334115 7.729665 2 9 0 -0.350238 7.448851 1.367154 3 9 0 2.902102 10.173459 4.808732 4 8 0 2.670614 5.922653 5.014237 5 1 0 1.722396 5.726681 4.969563 6 7 0 5.256574 6.050110 1.667680 7 7 0 4.960325 8.130415 2.528371 8 7 0 4.756778 7.180517 3.485722 9 7 0 1.853440 7.720870 8.754257 10 7 0 -0.050922 9.151661 15.999477 11 6 0 5.256022 7.399777 1.464391 12 6 0 4.935176 5.952675 2.948986 13 6 0 4.376922 7.547802 4.835839 14 6 0 2.858118 7.325574 5.114051 15 6 0 1.977219 8.111076 4.077690 16 6 0 1.169405 7.414361 3.168653 17 6 0 0.428548 8.136951 2.240717 18 6 0 0.421766 9.535106 2.219571 19 6 0 1.247674 10.223561 3.098380 20 6 0 2.010419 9.506299 3.983879 21 6 0 2.502281 7.840482 6.461920 22 6 0 2.169713 7.117856 7.592156 23 6 0 1.760463 5.492727 9.363431 24 6 0 1.630342 6.842887 9.744712 25 6 0 1.271650 7.317443 11.095043 26 6 0 1.089216 6.424427 12.164654 27 6 0 0.749195 6.891365 13.427714 28 6 0 0.586034 8.270403 13.641431 29 6 0 0.767973 9.172693 12.578730 30 6 0 1.107478 8.695578 11.320536 31 6 0 0.234676 8.756462 14.942664 32 1 0 5.485481 7.855347 0.510738 33 1 0 4.821718 5.044083 3.521137 34 1 0 1.137523 6.332843 3.132672 35 1 0 -0.267748 10.037165 1.541535 36 1 0 2.501599 8.917422 6.586177 37 1 0 1.622192 4.614117 9.977533 38 1 0 1.214222 5.357040 12.023985 39 1 0 0.610965 6.195768 14.247453 40 1 0 0.642407 10.236707 12.744390 41 1 0 1.248214 9.386067 10.497891 42 1 0 4.628704 8.596354 4.973004 43 1 0 4.941677 6.938252 5.544477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165125 0.000000 3 F 5.698888 5.463118 0.000000 4 O 2.822036 4.975544 4.262062 0.000000 5 H 2.824651 4.498781 4.603413 0.969288 0.000000 6 N 6.837104 5.786462 5.693132 4.231179 4.847417 7 N 6.528505 5.478598 3.689222 4.036895 4.713974 8 N 5.298783 5.535517 3.761366 2.875875 3.677349 9 N 2.617419 7.713590 4.762568 4.229552 4.279938 10 N 9.376871 14.734111 11.618830 11.768974 11.684783 11 C 7.280309 5.607318 4.941545 4.633318 5.250905 12 C 5.553985 5.716322 5.040542 3.065029 3.802073 13 C 4.256249 5.864094 3.011628 2.363138 3.221936 14 C 3.357334 4.934367 2.864543 1.418911 1.966520 15 C 4.592192 3.633538 2.375553 2.479337 2.558459 16 C 5.113206 2.357096 3.647563 2.808025 2.529297 17 C 6.406282 1.357608 4.106158 4.197904 3.863942 18 C 7.147673 2.382240 3.641883 5.090903 4.874238 19 C 6.798423 3.639983 2.380114 4.918646 4.893732 20 C 5.609428 4.080813 1.385851 3.786821 3.916637 21 C 2.827554 5.852083 2.887156 2.408774 2.702500 22 C 1.789048 6.723865 4.197684 2.885321 3.002242 23 C 1.693398 8.498348 6.630074 4.464158 4.400257 24 C 2.575909 8.629795 6.088841 4.930151 4.904736 25 C 4.009795 9.863043 7.094570 6.393649 6.344699 26 C 4.694732 10.941090 8.452892 7.340372 7.256521 27 C 6.077049 12.123392 9.470692 8.684287 8.593249 28 C 6.789768 12.337318 9.327506 9.180734 9.108410 29 C 6.342917 11.398309 8.119662 8.450110 8.407458 30 C 5.033587 10.136521 6.914362 7.064128 7.037565 31 C 8.216522 13.650877 10.574480 10.608390 10.528800 32 H 8.331723 5.912217 5.524513 5.651574 6.210729 33 H 4.979157 6.096858 5.626129 2.761971 3.488507 34 H 4.817641 2.564363 4.546784 2.461485 2.020811 35 H 8.147817 2.595493 4.554239 6.133746 5.855965 36 H 3.775344 6.126000 2.212995 3.386474 3.660796 37 H 2.424619 9.277112 7.698114 5.238870 5.131043 38 H 4.400915 10.972294 8.837800 7.181752 7.082354 39 H 6.758365 12.976757 10.495751 9.464091 9.355990 40 H 7.178921 11.755806 8.251357 9.081847 9.052880 41 H 4.994343 9.469858 5.976777 6.639949 6.646681 42 H 4.924810 6.253701 2.344227 3.314286 4.084319 43 H 3.872138 6.761294 3.894579 2.543683 3.487435 6 7 8 9 10 6 N 0.000000 7 N 2.270731 0.000000 8 N 2.198384 1.363913 0.000000 9 N 8.036935 6.970088 6.039769 0.000000 10 N 15.594536 14.409242 13.549666 7.626728 0.000000 11 C 1.364892 1.324130 2.093586 8.051261 15.572459 12 C 1.324589 2.218130 1.351854 6.806231 14.332132 13 C 3.613046 2.450348 1.449829 4.663895 12.116311 14 C 4.388265 3.428234 2.505475 3.796938 11.414448 15 C 4.561787 3.361501 2.990370 4.694450 12.137759 16 C 4.562790 3.910725 3.608942 5.635674 13.005286 17 C 5.290852 4.540903 4.604170 6.680542 13.804457 18 C 5.985412 4.760991 5.093089 6.931325 13.793342 19 C 5.961198 4.299995 4.660897 6.214447 13.010520 20 C 5.277077 3.565601 3.633168 5.095969 12.196290 21 C 5.811739 4.647457 3.791578 2.385395 9.960072 22 C 6.765220 5.869814 4.853826 1.346898 8.930321 23 C 8.471013 7.994659 6.809846 2.311787 7.791407 24 C 8.889122 8.051217 7.004537 1.342247 6.875985 25 C 10.313143 9.362432 8.370581 2.445509 5.400651 26 C 11.300152 10.523965 9.452329 3.727681 4.841858 27 C 12.622304 11.750087 10.723223 4.873257 3.516119 28 C 13.042789 11.943791 11.032741 5.078659 2.596673 29 C 12.204469 10.939465 10.127295 4.232331 3.517463 30 C 10.834718 9.615925 8.774799 2.844697 4.841735 31 C 14.448841 13.298060 12.417509 6.479910 1.163874 32 H 2.156338 2.102925 3.136389 9.009185 16.499492 33 H 2.153251 3.245033 2.137714 6.584938 14.011560 34 H 4.380950 4.267349 3.733926 5.834498 13.225461 35 H 6.814005 5.651751 6.098046 7.866894 14.486657 36 H 6.324791 4.809419 4.208978 2.559768 9.756046 37 H 9.182835 8.888054 7.652166 3.346908 7.723498 38 H 11.138851 10.577882 9.422139 4.085023 5.639528 39 H 13.410950 12.648980 11.574642 5.834799 3.499284 40 H 12.708723 11.289284 10.582593 4.870030 3.500518 41 H 10.255154 8.880861 8.145243 2.485848 5.657751 42 H 4.219330 2.510638 2.057426 4.771419 11.991263 43 H 3.989676 3.243224 2.081190 4.522431 11.795433 11 12 13 14 15 11 C 0.000000 12 C 2.097873 0.000000 13 C 3.487318 2.533040 0.000000 14 C 4.367547 3.299473 1.559984 0.000000 15 C 4.252744 3.831733 2.578884 1.570682 0.000000 16 C 4.427771 4.045468 3.617385 2.577636 1.401543 17 C 4.944756 5.057905 4.761451 3.849311 2.402816 18 C 5.338535 5.808333 5.141740 4.381308 2.810676 19 C 5.168223 5.644507 4.468852 3.880050 2.440056 20 C 4.617271 4.717356 3.187771 2.598354 1.398767 21 C 5.722990 4.671563 2.498816 1.486104 2.456311 22 C 6.866898 5.528513 3.557233 2.580320 3.657186 23 C 8.845938 7.171852 5.618566 4.756197 5.902694 24 C 9.056456 7.608961 5.669007 4.814919 5.817539 25 C 10.422642 9.035611 6.990953 6.187828 7.097248 26 C 11.524287 9.997124 8.110641 7.324758 8.308569 27 C 12.794181 11.322866 9.349418 8.587962 9.508874 28 C 13.070849 11.773499 9.614127 8.875319 9.665709 29 C 12.116697 10.975703 8.695812 7.968814 8.651993 30 C 10.771866 9.605083 7.352411 6.592580 7.318258 31 C 14.447088 13.183484 10.989403 10.272854 11.022733 32 H 1.081503 3.141346 4.475487 5.326742 5.009636 33 H 3.157232 1.079707 2.862672 3.405628 4.219879 34 H 4.569852 3.821052 3.856242 2.805677 2.181802 35 H 6.121585 6.762721 6.214686 5.466867 3.896380 36 H 6.010224 5.285942 2.907986 2.197327 2.686574 37 H 9.666344 7.884673 6.529323 5.703768 6.867526 38 H 11.489732 9.826285 8.153009 7.370530 8.444553 39 H 13.654042 12.100134 10.226872 9.473394 10.438349 40 H 12.512873 11.520882 9.149972 8.462042 9.022844 41 H 10.080277 9.075673 6.725092 5.985245 6.586048 42 H 3.759745 3.343593 1.087046 2.183976 2.840327 43 H 4.118121 2.776325 1.092093 2.162522 3.509272 16 17 18 19 20 16 C 0.000000 17 C 1.389990 0.000000 18 C 2.440754 1.398331 0.000000 19 C 2.811168 2.400103 1.388668 0.000000 20 C 2.397519 2.723241 2.374327 1.371259 0.000000 21 C 3.578232 4.712412 5.019743 4.308887 3.026147 22 C 4.544877 5.719101 6.145168 5.539817 4.330092 23 C 6.512857 7.713559 8.316711 7.867312 6.716459 24 C 6.616917 7.709012 8.083096 7.466533 6.358098 25 C 7.927642 8.932050 9.187728 8.508391 7.477000 26 C 9.050659 10.092262 10.441575 9.831370 8.790428 27 C 10.280974 11.260693 11.520375 10.864950 9.880009 28 C 10.523888 11.402583 11.492839 10.742836 9.839951 29 C 9.581358 10.395311 10.371276 9.550469 8.690594 30 C 8.252184 9.122287 9.165291 8.364103 7.436336 31 C 11.887064 12.718524 12.748270 11.977713 11.127016 32 H 5.087975 5.352074 5.602045 5.501213 5.183089 33 H 4.368278 5.523156 6.420510 6.307100 5.294233 34 H 1.082586 2.133785 3.405958 3.892428 3.399606 35 H 3.404706 2.141144 1.089599 2.180599 3.381850 36 H 3.964014 4.877469 4.875909 3.929765 2.712930 37 H 7.376126 8.584490 9.265157 8.884192 7.746486 38 H 9.091286 10.200859 10.686943 10.166148 9.082598 39 H 11.159598 12.164012 12.484267 11.871408 10.874697 40 H 9.996904 10.713630 10.550485 9.664989 8.896713 41 H 7.590228 8.391250 8.320806 7.446755 6.559555 42 H 4.076706 5.031675 5.114780 4.194446 2.943091 43 H 4.483442 5.720144 6.182899 5.515641 4.197928 21 22 23 24 25 21 C 0.000000 22 C 1.382107 0.000000 23 C 3.805393 2.438432 0.000000 24 C 3.540084 2.236074 1.408985 0.000000 25 C 4.822225 3.621681 2.562617 1.475553 0.000000 26 C 6.043437 4.749321 3.027455 2.514765 1.405285 27 C 7.245441 6.010233 4.415568 3.787251 2.428138 28 C 7.443266 6.358470 5.234123 4.279346 2.803978 29 C 6.495996 5.572535 4.986515 3.768731 2.428368 30 C 5.126676 4.185494 3.809842 2.487784 1.406078 31 C 8.826328 7.775563 6.641373 5.712124 4.236777 32 H 6.657047 7.853960 9.890800 10.057507 11.404965 33 H 4.674168 5.282695 6.610974 7.221736 8.668057 34 H 3.901209 4.644207 6.317927 6.649969 8.024137 35 H 6.058768 7.146580 9.270794 9.005458 10.051675 36 H 1.084085 2.088200 4.471125 3.878031 4.939897 37 H 4.852166 3.501216 1.080831 2.240912 2.946129 38 H 6.226005 4.863594 2.719437 2.752450 2.170117 39 H 8.179039 6.897313 5.066485 4.661820 3.410622 40 H 6.976421 6.213325 5.931802 4.635957 3.411509 41 H 4.500064 3.799636 4.087480 2.679751 2.153218 42 H 2.703681 3.884913 6.093863 5.902035 7.098225 43 H 2.757965 3.450945 5.176300 5.349392 6.664958 26 27 28 29 30 26 C 0.000000 27 C 1.388872 0.000000 28 C 2.416959 1.405006 0.000000 29 C 2.797789 2.434253 1.405903 0.000000 30 C 2.423013 2.797097 2.416451 1.387788 0.000000 31 C 3.726388 2.457315 1.432799 2.458829 3.726299 32 H 12.537481 13.791662 14.021126 13.024082 11.692931 33 H 9.515635 10.869138 11.435494 10.747942 9.378679 34 H 9.032575 10.317491 10.700107 9.870629 8.522002 35 H 11.302384 12.337402 12.257973 11.119339 9.965940 36 H 6.271303 7.347275 7.339252 6.243501 4.940337 37 H 2.888734 4.225130 5.278844 5.317568 4.327460 38 H 1.083849 2.130928 3.390934 3.881506 3.413512 39 H 2.149200 1.083944 2.161480 3.416339 3.881033 40 H 3.881908 3.416087 2.161993 1.084129 2.149123 41 H 3.402159 3.880260 3.400740 2.146171 1.083202 42 H 8.304521 9.457256 9.570322 8.548946 7.259479 43 H 7.676731 8.928859 9.290151 8.478988 7.152071 31 32 33 34 35 31 C 0.000000 32 H 15.383870 0.000000 33 H 12.855894 4.172084 0.000000 34 H 12.089871 5.300688 3.922385 0.000000 35 H 13.471559 6.238791 7.399484 4.269486 0.000000 36 H 8.660007 6.851462 5.457122 4.524097 5.862723 37 H 6.613377 10.726173 7.218511 7.073969 10.205263 38 H 4.586313 12.531562 9.241775 8.945027 11.575041 39 H 2.679938 14.670121 11.580617 11.128090 13.302963 40 H 2.681376 13.371181 11.379736 10.386068 11.241537 41 H 4.602138 10.956312 8.960907 7.973762 9.107052 42 H 10.896203 4.603800 3.842369 4.549576 6.150297 43 H 10.667130 5.145417 2.774198 4.544767 7.263946 36 37 38 39 40 36 H 0.000000 37 H 5.549151 0.000000 38 H 6.625965 2.215026 0.000000 39 H 8.347277 4.664377 2.451773 0.000000 40 H 6.566634 6.342633 4.965592 4.311540 0.000000 41 H 4.134260 4.814783 4.308500 4.964203 2.477367 42 H 2.688864 7.067010 8.477510 10.388477 8.886831 43 H 3.310020 6.006044 7.640561 9.749263 9.011230 41 42 43 41 H 0.000000 42 H 6.525009 0.000000 43 H 6.646034 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): 0.3099656 0.0578090 0.0546211 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 2787.7255277820 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-59935.chk" B after Tr= 0.000012 -0.000007 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1124. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2928 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2917. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3020 857. Error on total polarization charges = 0.01041 SCF Done: E(RB3LYP) = -1754.75209946 A.U. after 2 cycles NFock= 2 Conv=0.80D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001093 -0.000000117 -0.000000329 2 9 -0.000000623 0.000002316 0.000000196 3 9 0.000001205 0.000000114 0.000000515 4 8 -0.000001061 0.000000120 -0.000000339 5 1 -0.000001129 0.000000580 -0.000000318 6 7 -0.000001253 -0.000000514 -0.000000622 7 7 -0.000000180 -0.000000626 -0.000000168 8 7 -0.000000528 -0.000000617 -0.000000283 9 7 0.000000273 -0.000000267 -0.000000011 10 7 0.000001680 -0.000000598 0.000000521 11 6 -0.000000623 -0.000000603 -0.000000347 12 6 -0.000001265 -0.000000656 -0.000000610 13 6 -0.000000213 -0.000000745 -0.000000220 14 6 -0.000000361 0.000000064 -0.000000057 15 6 0.000000042 0.000000430 0.000000170 16 6 -0.000000414 0.000001261 0.000000093 17 6 -0.000000185 0.000001757 0.000000285 18 6 0.000000420 0.000001539 0.000000427 19 6 0.000000936 0.000001802 0.000000522 20 6 0.000000713 0.000000307 0.000000417 21 6 0.000000059 -0.000000145 0.000000086 22 6 -0.000000165 -0.000000081 -0.000000119 23 6 -0.000000809 -0.000000291 -0.000000476 24 6 -0.000000085 -0.000000212 -0.000000160 25 6 0.000000266 -0.000000333 0.000000045 26 6 -0.000000088 -0.000000465 -0.000000079 27 6 0.000000273 -0.000000438 0.000000023 28 6 0.000000993 -0.000000492 0.000000335 29 6 0.000001347 -0.000000409 0.000000487 30 6 0.000000991 -0.000000276 0.000000306 31 6 0.000001409 -0.000000582 0.000000295 32 1 -0.000000488 -0.000000479 -0.000000261 33 1 -0.000001633 -0.000000729 -0.000000732 34 1 -0.000001013 0.000001258 -0.000000143 35 1 0.000000738 0.000002280 0.000000703 36 1 0.000000651 -0.000000165 0.000000213 37 1 -0.000001218 -0.000000283 -0.000000523 38 1 -0.000000627 -0.000000487 -0.000000333 39 1 0.000000021 -0.000000599 -0.000000130 40 1 0.000001909 -0.000000335 0.000000641 41 1 0.000001254 -0.000000222 0.000000429 42 1 0.000000327 -0.000000907 -0.000000050 43 1 -0.000000454 -0.000001155 -0.000000400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002316 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 0.000000380 RMS 0.000000049 Search for a local minimum. Step number 48 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 48 DE= 2.91D-11 DEPred=-1.28D-12 R=-2.27D+01 Trust test=-2.27D+01 RLast= 2.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00043 0.00278 0.00353 0.00647 0.00921 Eigenvalues --- 0.01185 0.01468 0.01512 0.01601 0.01734 Eigenvalues --- 0.01757 0.01791 0.01953 0.02003 0.02016 Eigenvalues --- 0.02019 0.02076 0.02083 0.02088 0.02128 Eigenvalues --- 0.02132 0.02152 0.02159 0.02167 0.02247 Eigenvalues --- 0.02313 0.02329 0.02413 0.02432 0.02438 Eigenvalues --- 0.02569 0.03889 0.04327 0.04745 0.05147 Eigenvalues --- 0.05464 0.06471 0.06691 0.07130 0.07437 Eigenvalues --- 0.07806 0.08263 0.09416 0.11917 0.12884 Eigenvalues --- 0.14348 0.15228 0.15808 0.15960 0.15986 Eigenvalues --- 0.16001 0.16004 0.16007 0.16052 0.16127 Eigenvalues --- 0.16270 0.17527 0.18782 0.19632 0.22029 Eigenvalues --- 0.22478 0.22919 0.23084 0.23222 0.23789 Eigenvalues --- 0.23950 0.24165 0.24326 0.24669 0.24956 Eigenvalues --- 0.25007 0.25108 0.25322 0.25758 0.25915 Eigenvalues --- 0.26613 0.28472 0.31160 0.33273 0.34159 Eigenvalues --- 0.34416 0.34678 0.34987 0.35038 0.35291 Eigenvalues --- 0.35386 0.35410 0.35491 0.35572 0.35729 Eigenvalues --- 0.35953 0.36041 0.36315 0.36625 0.38357 Eigenvalues --- 0.39397 0.39718 0.40468 0.41449 0.41919 Eigenvalues --- 0.42309 0.42678 0.44253 0.44816 0.45002 Eigenvalues --- 0.45479 0.45906 0.46139 0.46218 0.47668 Eigenvalues --- 0.48118 0.49357 0.50511 0.50632 0.51254 Eigenvalues --- 0.52257 0.52968 0.53560 0.54460 0.55785 Eigenvalues --- 0.58914 0.65535 1.25659 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-2.07051950D-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: 0.30718 0.69282 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000630 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 3.38081 -0.00000 0.00000 -0.00000 -0.00000 3.38081 R2 3.20006 -0.00000 -0.00000 -0.00000 -0.00000 3.20006 R3 2.56551 0.00000 -0.00000 0.00000 0.00000 2.56551 R4 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R5 1.83169 -0.00000 0.00000 -0.00000 0.00000 1.83169 R6 2.68135 -0.00000 0.00000 0.00000 0.00000 2.68135 R7 2.57927 -0.00000 0.00000 -0.00000 -0.00000 2.57927 R8 2.50311 0.00000 -0.00000 0.00000 0.00000 2.50311 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 2.55463 0.00000 -0.00000 0.00000 0.00000 2.55463 R12 2.73978 -0.00000 -0.00000 0.00000 0.00000 2.73978 R13 2.54527 -0.00000 0.00000 0.00000 0.00000 2.54527 R14 2.53648 -0.00000 -0.00000 -0.00000 -0.00000 2.53648 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 0.00000 0.00000 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 2.96816 -0.00000 -0.00000 -0.00000 -0.00000 2.96816 R22 2.80833 -0.00000 0.00000 -0.00000 0.00000 2.80833 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 2.62670 R26 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R27 2.64246 0.00000 -0.00000 -0.00000 -0.00000 2.64246 R28 2.62420 0.00000 0.00000 0.00000 0.00000 2.62420 R29 2.05904 0.00000 0.00000 0.00000 0.00000 2.05904 R30 2.59130 0.00000 0.00000 0.00000 0.00000 2.59131 R31 2.61180 -0.00000 -0.00000 -0.00000 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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 2.11333 A7 2.25802 0.00000 -0.00000 0.00000 0.00000 2.25802 A8 1.96367 -0.00000 -0.00000 -0.00000 -0.00000 1.96367 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 2.12174 -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 -0.00000 -0.00000 2.14130 A15 1.96608 -0.00000 -0.00000 -0.00000 -0.00000 1.96608 A16 1.87672 -0.00000 -0.00000 -0.00000 -0.00000 1.87672 A17 1.90431 0.00000 0.00000 0.00000 0.00000 1.90431 A18 1.91815 0.00000 -0.00000 -0.00000 -0.00000 1.91815 A19 1.88414 0.00000 0.00000 0.00000 0.00000 1.88414 A20 1.91424 -0.00000 -0.00000 0.00000 0.00000 1.91424 A21 1.83067 -0.00000 0.00000 0.00000 0.00000 1.83067 A22 1.95405 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -0.00087 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 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.892994D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176686 5.334115 7.729664 2 9 0 -0.350235 7.448854 1.367150 3 9 0 2.902103 10.173458 4.808732 4 8 0 2.670610 5.922652 5.014237 5 1 0 1.722392 5.726681 4.969562 6 7 0 5.256573 6.050110 1.667681 7 7 0 4.960327 8.130414 2.528373 8 7 0 4.756777 7.180515 3.485724 9 7 0 1.853438 7.720870 8.754257 10 7 0 -0.050918 9.151660 15.999479 11 6 0 5.256024 7.399778 1.464393 12 6 0 4.935173 5.952673 2.948986 13 6 0 4.376920 7.547799 4.835840 14 6 0 2.858116 7.325573 5.114051 15 6 0 1.977219 8.111076 4.077689 16 6 0 1.169406 7.414363 3.168651 17 6 0 0.428551 8.136954 2.240713 18 6 0 0.421771 9.535109 2.219568 19 6 0 1.247678 10.223562 3.098378 20 6 0 2.010420 9.506299 3.983878 21 6 0 2.502278 7.840482 6.461920 22 6 0 2.169711 7.117856 7.592156 23 6 0 1.760459 5.492727 9.363431 24 6 0 1.630341 6.842888 9.744712 25 6 0 1.271649 7.317443 11.095044 26 6 0 1.089227 6.424428 12.164656 27 6 0 0.749207 6.891365 13.427717 28 6 0 0.586036 8.270403 13.641432 29 6 0 0.767964 9.172692 12.578728 30 6 0 1.107468 8.695577 11.320534 31 6 0 0.234679 8.756462 14.942666 32 1 0 5.485484 7.855348 0.510741 33 1 0 4.821713 5.044081 3.521135 34 1 0 1.137522 6.332844 3.132670 35 1 0 -0.267741 10.037168 1.541530 36 1 0 2.501597 8.917422 6.586177 37 1 0 1.622186 4.614118 9.977532 38 1 0 1.214241 5.357042 12.023989 39 1 0 0.610986 6.195769 14.247458 40 1 0 0.642390 10.236705 12.744387 41 1 0 1.248196 9.386066 10.497888 42 1 0 4.628704 8.596350 4.973007 43 1 0 4.941674 6.938248 5.544479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165127 0.000000 3 F 5.698887 5.463118 0.000000 4 O 2.822035 4.975544 4.262062 0.000000 5 H 2.824652 4.498781 4.603413 0.969288 0.000000 6 N 6.837105 5.786459 5.693131 4.231181 4.847418 7 N 6.528505 5.478598 3.689221 4.036897 4.713975 8 N 5.298783 5.535515 3.761366 2.875876 3.677350 9 N 2.617419 7.713593 4.762567 4.229551 4.279939 10 N 9.376871 14.734116 11.618830 11.768974 11.684784 11 C 7.280310 5.607316 4.941543 4.633320 5.250906 12 C 5.553985 5.716318 5.040541 3.065030 3.802073 13 C 4.256248 5.864094 3.011628 2.363138 3.221936 14 C 3.357334 4.934367 2.864542 1.418911 1.966520 15 C 4.592192 3.633538 2.375553 2.479337 2.558459 16 C 5.113207 2.357096 3.647563 2.808025 2.529297 17 C 6.406283 1.357608 4.106158 4.197904 3.863942 18 C 7.147674 2.382240 3.641883 5.090903 4.874238 19 C 6.798424 3.639984 2.380114 4.918646 4.893733 20 C 5.609428 4.080813 1.385851 3.786821 3.916636 21 C 2.827554 5.852084 2.887156 2.408774 2.702500 22 C 1.789048 6.723866 4.197683 2.885321 3.002242 23 C 1.693398 8.498351 6.630073 4.464157 4.400258 24 C 2.575908 8.629798 6.088840 4.930151 4.904737 25 C 4.009795 9.863047 7.094569 6.393648 6.344700 26 C 4.694731 10.941099 8.452891 7.340371 7.256523 27 C 6.077049 12.123400 9.470691 8.684287 8.593251 28 C 6.789768 12.337323 9.327506 9.180734 9.108411 29 C 6.342917 11.398310 8.119662 8.450110 8.407457 30 C 5.033587 10.136521 6.914362 7.064128 7.037565 31 C 8.216522 13.650882 10.574480 10.608390 10.528801 32 H 8.331724 5.912215 5.524512 5.651576 6.210730 33 H 4.979158 6.096854 5.626128 2.761971 3.488506 34 H 4.817643 2.564363 4.546784 2.461485 2.020811 35 H 8.147818 2.595493 4.554240 6.133746 5.855965 36 H 3.775344 6.126001 2.212994 3.386474 3.660796 37 H 2.424619 9.277115 7.698113 5.238870 5.131043 38 H 4.400915 10.972305 8.837798 7.181751 7.082358 39 H 6.758365 12.976767 10.495750 9.464091 9.355994 40 H 7.178920 11.755804 8.251358 9.081847 9.052879 41 H 4.994343 9.469854 5.976779 6.639949 6.646679 42 H 4.924808 6.253701 2.344228 3.314286 4.084319 43 H 3.872136 6.761293 3.894580 2.543682 3.487434 6 7 8 9 10 6 N 0.000000 7 N 2.270731 0.000000 8 N 2.198384 1.363913 0.000000 9 N 8.036935 6.970087 6.039768 0.000000 10 N 15.594535 14.409240 13.549665 7.626728 0.000000 11 C 1.364892 1.324130 2.093586 8.051261 15.572458 12 C 1.324589 2.218130 1.351854 6.806231 14.332131 13 C 3.613046 2.450348 1.449829 4.663893 12.116309 14 C 4.388265 3.428234 2.505475 3.796938 11.414448 15 C 4.561786 3.361501 2.990369 4.694451 12.137760 16 C 4.562788 3.910725 3.608940 5.635676 13.005289 17 C 5.290849 4.540902 4.604168 6.680545 13.804461 18 C 5.985409 4.760990 5.093087 6.931327 13.793347 19 C 5.961195 4.299993 4.660896 6.214449 13.010523 20 C 5.277075 3.565600 3.633167 5.095970 12.196292 21 C 5.811739 4.647457 3.791578 2.385394 9.960072 22 C 6.765220 5.869813 4.853825 1.346898 8.930321 23 C 8.471013 7.994658 6.809845 2.311787 7.791406 24 C 8.889122 8.051216 7.004536 1.342247 6.875985 25 C 10.313143 9.362430 8.370580 2.445509 5.400650 26 C 11.300150 10.523961 9.452325 3.727681 4.841858 27 C 12.622302 11.750083 10.723220 4.873257 3.516119 28 C 13.042789 11.943789 11.032740 5.078659 2.596673 29 C 12.204470 10.939465 10.127296 4.232331 3.517463 30 C 10.834720 9.615925 8.774800 2.844697 4.841735 31 C 14.448840 13.298058 12.417507 6.479910 1.163874 32 H 2.156338 2.102925 3.136389 9.009184 16.499491 33 H 2.153251 3.245033 2.137714 6.584939 14.011560 34 H 4.380949 4.267349 3.733925 5.834500 13.225464 35 H 6.814001 5.651750 6.098044 7.866897 14.486663 36 H 6.324791 4.809419 4.208977 2.559768 9.756047 37 H 9.182836 8.888053 7.652165 3.346908 7.723497 38 H 11.138847 10.577877 9.422133 4.085023 5.639528 39 H 13.410947 12.648975 11.574637 5.834799 3.499284 40 H 12.708725 11.289286 10.582595 4.870031 3.500518 41 H 10.255157 8.880864 8.145246 2.485848 5.657751 42 H 4.219329 2.510638 2.057426 4.771417 11.991260 43 H 3.989676 3.243223 2.081190 4.522430 11.795431 11 12 13 14 15 11 C 0.000000 12 C 2.097873 0.000000 13 C 3.487318 2.533040 0.000000 14 C 4.367547 3.299473 1.559985 0.000000 15 C 4.252743 3.831731 2.578883 1.570681 0.000000 16 C 4.427771 4.045465 3.617385 2.577636 1.401543 17 C 4.944754 5.057902 4.761450 3.849311 2.402815 18 C 5.338533 5.808330 5.141740 4.381308 2.810676 19 C 5.168221 5.644505 4.468852 3.880050 2.440057 20 C 4.617269 4.717354 3.187771 2.598354 1.398767 21 C 5.722990 4.671563 2.498816 1.486104 2.456312 22 C 6.866897 5.528513 3.557232 2.580320 3.657187 23 C 8.845938 7.171852 5.618565 4.756197 5.902695 24 C 9.056455 7.608961 5.669005 4.814919 5.817540 25 C 10.422641 9.035610 6.990951 6.187828 7.097249 26 C 11.524284 9.997121 8.110637 7.324757 8.308571 27 C 12.794178 11.322864 9.349414 8.587961 9.508876 28 C 13.070847 11.773498 9.614125 8.875319 9.665711 29 C 12.116697 10.975705 8.695813 7.968814 8.651994 30 C 10.771867 9.605085 7.352412 6.592580 7.318259 31 C 14.447087 13.183483 10.989402 10.272854 11.022735 32 H 1.081503 3.141346 4.475487 5.326743 5.009635 33 H 3.157232 1.079707 2.862673 3.405627 4.219877 34 H 4.569852 3.821049 3.856242 2.805677 2.181802 35 H 6.121582 6.762718 6.214686 5.466867 3.896380 36 H 6.010223 5.285942 2.907986 2.197327 2.686574 37 H 9.666344 7.884673 6.529322 5.703768 6.867526 38 H 11.489728 9.826281 8.153002 7.370529 8.444556 39 H 13.654038 12.100130 10.226866 9.473393 10.438352 40 H 12.512875 11.520885 9.149975 8.462043 9.022844 41 H 10.080280 9.075676 6.725096 5.985246 6.586048 42 H 3.759745 3.343593 1.087046 2.183976 2.840327 43 H 4.118121 2.776325 1.092093 2.162522 3.509272 16 17 18 19 20 16 C 0.000000 17 C 1.389990 0.000000 18 C 2.440754 1.398331 0.000000 19 C 2.811168 2.400103 1.388668 0.000000 20 C 2.397519 2.723241 2.374327 1.371260 0.000000 21 C 3.578233 4.712412 5.019744 4.308887 3.026147 22 C 4.544878 5.719102 6.145169 5.539818 4.330092 23 C 6.512859 7.713561 8.316713 7.867314 6.716459 24 C 6.616919 7.709014 8.083099 7.466535 6.358099 25 C 7.927645 8.932053 9.187731 8.508393 7.477001 26 C 9.050664 10.092268 10.441581 9.831374 8.790430 27 C 10.280979 11.260700 11.520382 10.864955 9.880011 28 C 10.523891 11.402587 11.492843 10.742839 9.839952 29 C 9.581359 10.395312 10.371278 9.550471 8.690595 30 C 8.252184 9.122287 9.165292 8.364104 7.436337 31 C 11.887067 12.718529 12.748275 11.977716 11.127018 32 H 5.087975 5.352073 5.602043 5.501210 5.183087 33 H 4.368275 5.523153 6.420506 6.307097 5.294231 34 H 1.082586 2.133785 3.405958 3.892428 3.399606 35 H 3.404706 2.141144 1.089599 2.180599 3.381850 36 H 3.964014 4.877470 4.875910 3.929766 2.712931 37 H 7.376127 8.584492 9.265159 8.884193 7.746487 38 H 9.091292 10.200868 10.686951 10.166153 9.082600 39 H 11.159604 12.164020 12.484275 11.871414 10.874700 40 H 9.996904 10.713629 10.550484 9.664990 8.896714 41 H 7.590226 8.391247 8.320803 7.446753 6.559555 42 H 4.076707 5.031675 5.114781 4.194447 2.943092 43 H 4.483441 5.720143 6.182899 5.515642 4.197929 21 22 23 24 25 21 C 0.000000 22 C 1.382107 0.000000 23 C 3.805392 2.438431 0.000000 24 C 3.540083 2.236074 1.408985 0.000000 25 C 4.822224 3.621681 2.562617 1.475553 0.000000 26 C 6.043436 4.749321 3.027455 2.514765 1.405285 27 C 7.245440 6.010233 4.415568 3.787251 2.428138 28 C 7.443266 6.358470 5.234123 4.279346 2.803978 29 C 6.495997 5.572536 4.986514 3.768731 2.428368 30 C 5.126676 4.185495 3.809842 2.487784 1.406078 31 C 8.826328 7.775563 6.641372 5.712124 4.236777 32 H 6.657047 7.853960 9.890799 10.057506 11.404964 33 H 4.674168 5.282695 6.610975 7.221736 8.668057 34 H 3.901210 4.644208 6.317929 6.649971 8.024140 35 H 6.058769 7.146581 9.270797 9.005461 10.051679 36 H 1.084085 2.088199 4.471125 3.878030 4.939897 37 H 4.852166 3.501216 1.080831 2.240912 2.946129 38 H 6.226004 4.863593 2.719437 2.752450 2.170117 39 H 8.179038 6.897312 5.066485 4.661820 3.410622 40 H 6.976422 6.213326 5.931802 4.635957 3.411509 41 H 4.500065 3.799637 4.087480 2.679751 2.153218 42 H 2.703680 3.884911 6.093860 5.902032 7.098222 43 H 2.757966 3.450945 5.176298 5.349391 6.664956 26 27 28 29 30 26 C 0.000000 27 C 1.388872 0.000000 28 C 2.416959 1.405006 0.000000 29 C 2.797789 2.434253 1.405903 0.000000 30 C 2.423013 2.797097 2.416451 1.387788 0.000000 31 C 3.726388 2.457314 1.432799 2.458829 3.726299 32 H 12.537478 13.791659 14.021124 13.024082 11.692931 33 H 9.515633 10.869136 11.435494 10.747944 9.378681 34 H 9.032580 10.317496 10.700110 9.870630 8.522002 35 H 11.302392 12.337410 12.257978 11.119341 9.965941 36 H 6.271302 7.347274 7.339253 6.243502 4.940338 37 H 2.888733 4.225130 5.278844 5.317567 4.327459 38 H 1.083849 2.130928 3.390934 3.881506 3.413512 39 H 2.149200 1.083944 2.161480 3.416339 3.881033 40 H 3.881908 3.416087 2.161993 1.084129 2.149123 41 H 3.402159 3.880260 3.400740 2.146171 1.083202 42 H 8.304515 9.457251 9.570319 8.548947 7.259480 43 H 7.676725 8.928853 9.290149 8.478990 7.152073 31 32 33 34 35 31 C 0.000000 32 H 15.383869 0.000000 33 H 12.855894 4.172084 0.000000 34 H 12.089874 5.300689 3.922381 0.000000 35 H 13.471565 6.238788 7.399480 4.269486 0.000000 36 H 8.660007 6.851461 5.457123 4.524097 5.862724 37 H 6.613376 10.726173 7.218512 7.073971 10.205265 38 H 4.586313 12.531558 9.241771 8.945034 11.575051 39 H 2.679938 14.670117 11.580614 11.128097 13.302974 40 H 2.681376 13.371183 11.379739 10.386067 11.241537 41 H 4.602138 10.956314 8.960911 7.973760 9.107049 42 H 10.896201 4.603800 3.842369 4.549577 6.150298 43 H 10.667128 5.145417 2.774198 4.544766 7.263946 36 37 38 39 40 36 H 0.000000 37 H 5.549151 0.000000 38 H 6.625963 2.215026 0.000000 39 H 8.347276 4.664377 2.451773 0.000000 40 H 6.566636 6.342632 4.965592 4.311540 0.000000 41 H 4.134262 4.814782 4.308500 4.964203 2.477367 42 H 2.688864 7.067008 8.477502 10.388469 8.886834 43 H 3.310021 6.006042 7.640551 9.749255 9.011234 41 42 43 41 H 0.000000 42 H 6.525013 0.000000 43 H 6.646040 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): 0.3099658 0.0578090 0.0546211 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 2787.7255675879 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-59935.chk" B after Tr= -0.000008 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 3.66D-15 for 1980. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1933 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1980. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2183 428. Error on total polarization charges = 0.01041 SCF Done: E(RB3LYP) = -1754.75209946 A.U. after 4 cycles NFock= 4 Conv=0.98D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001062 -0.000000186 -0.000000462 2 9 -0.000000601 0.000002351 0.000000233 3 9 0.000001106 0.000000015 0.000000406 4 8 -0.000001022 0.000000087 -0.000000375 5 1 -0.000001147 0.000000597 -0.000000309 6 7 -0.000001308 -0.000000573 -0.000000582 7 7 -0.000000143 -0.000000586 -0.000000169 8 7 -0.000000551 -0.000000672 -0.000000336 9 7 0.000000242 -0.000000169 0.000000068 10 7 0.000001689 -0.000000608 0.000000492 11 6 -0.000000627 -0.000000543 -0.000000340 12 6 -0.000001204 -0.000000683 -0.000000578 13 6 -0.000000230 -0.000000743 -0.000000239 14 6 -0.000000276 -0.000000015 -0.000000137 15 6 -0.000000033 0.000000675 0.000000096 16 6 -0.000000469 0.000001223 0.000000054 17 6 -0.000000171 0.000001782 0.000000269 18 6 0.000000574 0.000001852 0.000000577 19 6 0.000000969 0.000001006 0.000000594 20 6 0.000000672 0.000000718 0.000000357 21 6 0.000000096 -0.000000074 -0.000000032 22 6 -0.000000189 -0.000000147 -0.000000051 23 6 -0.000000839 -0.000000238 -0.000000316 24 6 -0.000000113 -0.000000308 -0.000000065 25 6 0.000000270 -0.000000343 0.000000039 26 6 -0.000000077 -0.000000445 -0.000000139 27 6 0.000000287 -0.000000580 -0.000000014 28 6 0.000001010 -0.000000481 0.000000257 29 6 0.000001370 -0.000000332 0.000000389 30 6 0.000000998 -0.000000317 0.000000302 31 6 0.000001349 -0.000000504 0.000000518 32 1 -0.000000488 -0.000000474 -0.000000275 33 1 -0.000001628 -0.000000710 -0.000000742 34 1 -0.000001008 0.000001238 -0.000000138 35 1 0.000000728 0.000002255 0.000000711 36 1 0.000000646 -0.000000084 0.000000224 37 1 -0.000001219 -0.000000310 -0.000000512 38 1 -0.000000648 -0.000000487 -0.000000331 39 1 -0.000000006 -0.000000607 -0.000000103 40 1 0.000001924 -0.000000326 0.000000662 41 1 0.000001273 -0.000000214 0.000000437 42 1 0.000000327 -0.000000880 -0.000000046 43 1 -0.000000468 -0.000001159 -0.000000389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002351 RMS 0.000000734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000018 Search for a local minimum. Step number 49 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 49 DE= 1.41D-11 DEPred=-2.89D-12 R=-4.87D+00 Trust test=-4.87D+00 RLast= 2.05D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00035 0.00291 0.00351 0.00644 0.00921 Eigenvalues --- 0.01188 0.01467 0.01510 0.01601 0.01734 Eigenvalues --- 0.01758 0.01790 0.01954 0.02012 0.02016 Eigenvalues --- 0.02019 0.02075 0.02083 0.02088 0.02128 Eigenvalues --- 0.02132 0.02152 0.02159 0.02167 0.02248 Eigenvalues --- 0.02307 0.02325 0.02413 0.02433 0.02442 Eigenvalues --- 0.02572 0.03902 0.04332 0.04756 0.05153 Eigenvalues --- 0.05470 0.06475 0.06712 0.07137 0.07470 Eigenvalues --- 0.07807 0.08263 0.09419 0.11786 0.12857 Eigenvalues --- 0.14471 0.15292 0.15813 0.15959 0.15987 Eigenvalues --- 0.16000 0.16004 0.16007 0.16057 0.16127 Eigenvalues --- 0.16277 0.17503 0.18847 0.19714 0.22030 Eigenvalues --- 0.22483 0.22917 0.23087 0.23206 0.23790 Eigenvalues --- 0.23950 0.24176 0.24331 0.24674 0.24967 Eigenvalues --- 0.25008 0.25113 0.25345 0.25758 0.25938 Eigenvalues --- 0.26617 0.28484 0.31175 0.33268 0.34099 Eigenvalues --- 0.34424 0.34697 0.35014 0.35037 0.35295 Eigenvalues --- 0.35386 0.35410 0.35499 0.35578 0.35736 Eigenvalues --- 0.35948 0.36048 0.36336 0.36800 0.38363 Eigenvalues --- 0.39392 0.39735 0.40446 0.41476 0.41921 Eigenvalues --- 0.42448 0.42568 0.44263 0.44837 0.44989 Eigenvalues --- 0.45529 0.45906 0.46134 0.46220 0.47819 Eigenvalues --- 0.48135 0.49367 0.50541 0.50639 0.51284 Eigenvalues --- 0.52406 0.52963 0.53547 0.54492 0.55823 Eigenvalues --- 0.58913 0.65486 1.25684 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-3.34114947D-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: 0.67122 0.32878 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000241 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 3.38081 0.00000 0.00000 -0.00000 0.00000 3.38081 R2 3.20006 0.00000 0.00000 -0.00000 0.00000 3.20006 R3 2.56551 -0.00000 -0.00000 0.00000 -0.00000 2.56551 R4 2.61888 -0.00000 -0.00000 0.00000 0.00000 2.61888 R5 1.83169 0.00000 -0.00000 0.00000 0.00000 1.83169 R6 2.68135 0.00000 -0.00000 0.00000 0.00000 2.68135 R7 2.57927 0.00000 0.00000 -0.00000 -0.00000 2.57927 R8 2.50311 -0.00000 -0.00000 0.00000 -0.00000 2.50311 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 2.55463 0.00000 -0.00000 0.00000 0.00000 2.55463 R12 2.73978 -0.00000 -0.00000 -0.00000 -0.00000 2.73978 R13 2.54527 0.00000 -0.00000 -0.00000 -0.00000 2.54527 R14 2.53648 0.00000 0.00000 -0.00000 0.00000 2.53648 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 -0.00000 -0.00000 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 2.96816 0.00000 0.00000 -0.00000 0.00000 2.96816 R22 2.80833 0.00000 -0.00000 -0.00000 -0.00000 2.80833 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 2.62670 R26 2.04579 0.00000 0.00000 -0.00000 -0.00000 2.04579 R27 2.64246 -0.00000 0.00000 -0.00000 -0.00000 2.64246 R28 2.62420 -0.00000 -0.00000 0.00000 -0.00000 2.62420 R29 2.05904 -0.00000 -0.00000 -0.00000 -0.00000 2.05904 R30 2.59131 -0.00000 -0.00000 0.00000 0.00000 2.59131 R31 2.61180 0.00000 0.00000 -0.00000 0.00000 2.61180 R32 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R33 2.66260 -0.00000 -0.00000 0.00000 -0.00000 2.66260 R34 2.04247 0.00000 0.00000 -0.00000 -0.00000 2.04247 R35 2.78839 -0.00000 0.00000 0.00000 0.00000 2.78839 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 1.90966 -0.00000 -0.00000 0.00000 0.00000 1.90966 A3 1.78924 0.00000 0.00000 0.00000 0.00000 1.78924 A4 1.78549 -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 2.11333 A7 2.25802 -0.00000 -0.00000 -0.00000 -0.00000 2.25802 A8 1.96367 0.00000 0.00000 0.00000 0.00000 1.96367 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 2.12174 -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 0.00000 0.00000 2.14130 A15 1.96608 0.00000 0.00000 -0.00000 0.00000 1.96608 A16 1.87672 0.00000 0.00000 0.00000 0.00000 1.87672 A17 1.90431 0.00000 -0.00000 -0.00000 -0.00000 1.90431 A18 1.91815 -0.00000 0.00000 0.00000 0.00000 1.91815 A19 1.88414 -0.00000 -0.00000 0.00000 -0.00000 1.88414 A20 1.91424 0.00000 -0.00000 -0.00000 -0.00000 1.91424 A21 1.83067 -0.00000 -0.00000 -0.00000 -0.00000 1.83067 A22 1.95405 -0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00337 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 3.13938 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 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-4.391568D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176687 5.334115 7.729665 2 9 0 -0.350237 7.448853 1.367153 3 9 0 2.902103 10.173458 4.808732 4 8 0 2.670612 5.922652 5.014237 5 1 0 1.722393 5.726681 4.969562 6 7 0 5.256574 6.050110 1.667680 7 7 0 4.960326 8.130414 2.528372 8 7 0 4.756777 7.180516 3.485723 9 7 0 1.853439 7.720870 8.754257 10 7 0 -0.050920 9.151661 15.999478 11 6 0 5.256022 7.399778 1.464392 12 6 0 4.935174 5.952674 2.948986 13 6 0 4.376921 7.547800 4.835840 14 6 0 2.858117 7.325573 5.114051 15 6 0 1.977219 8.111076 4.077690 16 6 0 1.169406 7.414362 3.168652 17 6 0 0.428549 8.136953 2.240715 18 6 0 0.421769 9.535108 2.219570 19 6 0 1.247676 10.223562 3.098380 20 6 0 2.010420 9.506299 3.983879 21 6 0 2.502280 7.840481 6.461920 22 6 0 2.169712 7.117856 7.592156 23 6 0 1.760460 5.492727 9.363431 24 6 0 1.630341 6.842887 9.744712 25 6 0 1.271649 7.317443 11.095043 26 6 0 1.089223 6.424428 12.164655 27 6 0 0.749203 6.891365 13.427716 28 6 0 0.586035 8.270403 13.641432 29 6 0 0.767967 9.172693 12.578729 30 6 0 1.107471 8.695577 11.320534 31 6 0 0.234678 8.756462 14.942665 32 1 0 5.485482 7.855348 0.510739 33 1 0 4.821716 5.044082 3.521135 34 1 0 1.137523 6.332844 3.132671 35 1 0 -0.267744 10.037167 1.541533 36 1 0 2.501599 8.917422 6.586177 37 1 0 1.622188 4.614117 9.977532 38 1 0 1.214234 5.357042 12.023988 39 1 0 0.610978 6.195769 14.247456 40 1 0 0.642396 10.236706 12.744388 41 1 0 1.248202 9.386066 10.497889 42 1 0 4.628704 8.596351 4.973006 43 1 0 4.941675 6.938249 5.544478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165125 0.000000 3 F 5.698888 5.463118 0.000000 4 O 2.822036 4.975544 4.262062 0.000000 5 H 2.824651 4.498781 4.603413 0.969288 0.000000 6 N 6.837105 5.786460 5.693131 4.231181 4.847418 7 N 6.528505 5.478597 3.689221 4.036896 4.713974 8 N 5.298783 5.535516 3.761366 2.875876 3.677350 9 N 2.617419 7.713591 4.762567 4.229552 4.279939 10 N 9.376871 14.734113 11.618830 11.768974 11.684784 11 C 7.280310 5.607317 4.941543 4.633319 5.250905 12 C 5.553986 5.716320 5.040541 3.065030 3.802074 13 C 4.256249 5.864094 3.011628 2.363138 3.221936 14 C 3.357334 4.934367 2.864542 1.418911 1.966520 15 C 4.592192 3.633538 2.375553 2.479337 2.558459 16 C 5.113207 2.357096 3.647563 2.808025 2.529297 17 C 6.406282 1.357608 4.106158 4.197904 3.863942 18 C 7.147673 2.382240 3.641883 5.090903 4.874238 19 C 6.798423 3.639984 2.380114 4.918646 4.893733 20 C 5.609427 4.080813 1.385851 3.786821 3.916637 21 C 2.827554 5.852084 2.887156 2.408774 2.702500 22 C 1.789048 6.723865 4.197683 2.885321 3.002242 23 C 1.693398 8.498349 6.630073 4.464157 4.400257 24 C 2.575908 8.629796 6.088840 4.930151 4.904737 25 C 4.009795 9.863044 7.094569 6.393649 6.344699 26 C 4.694731 10.941095 8.452891 7.340371 7.256522 27 C 6.077049 12.123396 9.470691 8.684287 8.593250 28 C 6.789768 12.337321 9.327506 9.180734 9.108411 29 C 6.342917 11.398309 8.119662 8.450110 8.407457 30 C 5.033587 10.136520 6.914362 7.064128 7.037565 31 C 8.216522 13.650879 10.574480 10.608390 10.528801 32 H 8.331724 5.912216 5.524511 5.651575 6.210730 33 H 4.979159 6.096856 5.626128 2.761972 3.488507 34 H 4.817642 2.564363 4.546784 2.461485 2.020811 35 H 8.147817 2.595493 4.554240 6.133746 5.855965 36 H 3.775344 6.126000 2.212994 3.386474 3.660797 37 H 2.424619 9.277113 7.698113 5.238870 5.131043 38 H 4.400915 10.972301 8.837799 7.181752 7.082357 39 H 6.758365 12.976763 10.495750 9.464091 9.355992 40 H 7.178920 11.755804 8.251358 9.081847 9.052880 41 H 4.994343 9.469854 5.976778 6.639949 6.646680 42 H 4.924809 6.253701 2.344228 3.314286 4.084319 43 H 3.872137 6.761294 3.894580 2.543682 3.487434 6 7 8 9 10 6 N 0.000000 7 N 2.270731 0.000000 8 N 2.198384 1.363913 0.000000 9 N 8.036936 6.970087 6.039768 0.000000 10 N 15.594536 14.409241 13.549665 7.626728 0.000000 11 C 1.364892 1.324130 2.093586 8.051261 15.572458 12 C 1.324589 2.218130 1.351854 6.806231 14.332132 13 C 3.613046 2.450348 1.449829 4.663894 12.116310 14 C 4.388265 3.428234 2.505475 3.796938 11.414448 15 C 4.561786 3.361500 2.990370 4.694450 12.137759 16 C 4.562789 3.910725 3.608941 5.635674 13.005287 17 C 5.290851 4.540902 4.604169 6.680543 13.804459 18 C 5.985410 4.760990 5.093088 6.931325 13.793344 19 C 5.961196 4.299993 4.660896 6.214448 13.010521 20 C 5.277076 3.565600 3.633167 5.095969 12.196291 21 C 5.811739 4.647457 3.791578 2.385394 9.960072 22 C 6.765221 5.869813 4.853826 1.346898 8.930321 23 C 8.471014 7.994659 6.809846 2.311787 7.791406 24 C 8.889123 8.051216 7.004537 1.342247 6.875985 25 C 10.313144 9.362431 8.370581 2.445509 5.400651 26 C 11.300151 10.523962 9.452327 3.727681 4.841858 27 C 12.622303 11.750085 10.723221 4.873257 3.516119 28 C 13.042790 11.943790 11.032740 5.078659 2.596673 29 C 12.204470 10.939465 10.127296 4.232331 3.517463 30 C 10.834719 9.615925 8.774800 2.844697 4.841735 31 C 14.448841 13.298058 12.417508 6.479910 1.163874 32 H 2.156338 2.102925 3.136389 9.009184 16.499491 33 H 2.153251 3.245033 2.137714 6.584939 14.011561 34 H 4.380950 4.267348 3.733925 5.834499 13.225462 35 H 6.814002 5.651750 6.098045 7.866895 14.486660 36 H 6.324791 4.809418 4.208977 2.559768 9.756047 37 H 9.182837 8.888054 7.652166 3.346908 7.723498 38 H 11.138849 10.577879 9.422135 4.085023 5.639528 39 H 13.410948 12.648976 11.574639 5.834799 3.499284 40 H 12.708724 11.289285 10.582594 4.870031 3.500518 41 H 10.255156 8.880862 8.145245 2.485848 5.657751 42 H 4.219329 2.510638 2.057426 4.771417 11.991261 43 H 3.989676 3.243224 2.081190 4.522431 11.795433 11 12 13 14 15 11 C 0.000000 12 C 2.097873 0.000000 13 C 3.487318 2.533040 0.000000 14 C 4.367547 3.299474 1.559984 0.000000 15 C 4.252743 3.831732 2.578884 1.570681 0.000000 16 C 4.427771 4.045467 3.617385 2.577636 1.401543 17 C 4.944755 5.057904 4.761450 3.849311 2.402815 18 C 5.338533 5.808331 5.141740 4.381308 2.810676 19 C 5.168221 5.644506 4.468852 3.880050 2.440057 20 C 4.617270 4.717355 3.187771 2.598354 1.398767 21 C 5.722989 4.671563 2.498816 1.486104 2.456312 22 C 6.866897 5.528513 3.557232 2.580320 3.657186 23 C 8.845938 7.171853 5.618565 4.756197 5.902694 24 C 9.056456 7.608962 5.669006 4.814919 5.817540 25 C 10.422641 9.035611 6.990952 6.187828 7.097248 26 C 11.524286 9.997123 8.110639 7.324758 8.308570 27 C 12.794179 11.322866 9.349416 8.587961 9.508875 28 C 13.070848 11.773499 9.614126 8.875319 9.665710 29 C 12.116697 10.975705 8.695813 7.968814 8.651993 30 C 10.771867 9.605085 7.352412 6.592580 7.318258 31 C 14.447088 13.183484 10.989402 10.272855 11.022734 32 H 1.081503 3.141346 4.475487 5.326742 5.009635 33 H 3.157232 1.079707 2.862672 3.405628 4.219878 34 H 4.569852 3.821051 3.856242 2.805677 2.181802 35 H 6.121582 6.762719 6.214686 5.466867 3.896380 36 H 6.010223 5.285942 2.907986 2.197327 2.686574 37 H 9.666345 7.884674 6.529323 5.703768 6.867526 38 H 11.489730 9.826283 8.153005 7.370529 8.444555 39 H 13.654040 12.100132 10.226868 9.473393 10.438351 40 H 12.512874 11.520885 9.149974 8.462042 9.022844 41 H 10.080279 9.075675 6.725095 5.985246 6.586047 42 H 3.759745 3.343593 1.087046 2.183976 2.840327 43 H 4.118121 2.776325 1.092093 2.162522 3.509272 16 17 18 19 20 16 C 0.000000 17 C 1.389990 0.000000 18 C 2.440754 1.398331 0.000000 19 C 2.811168 2.400103 1.388668 0.000000 20 C 2.397519 2.723241 2.374327 1.371260 0.000000 21 C 3.578232 4.712412 5.019743 4.308887 3.026147 22 C 4.544878 5.719101 6.145168 5.539818 4.330092 23 C 6.512857 7.713559 8.316711 7.867313 6.716459 24 C 6.616918 7.709012 8.083097 7.466534 6.358098 25 C 7.927643 8.932051 9.187729 8.508392 7.477000 26 C 9.050661 10.092265 10.441578 9.831372 8.790429 27 C 10.280977 11.260696 11.520378 10.864953 9.880010 28 C 10.523889 11.402585 11.492841 10.742837 9.839951 29 C 9.581358 10.395311 10.371276 9.550469 8.690594 30 C 8.252183 9.122286 9.165291 8.364103 7.436336 31 C 11.887066 12.718526 12.748272 11.977714 11.127017 32 H 5.087975 5.352073 5.602043 5.501210 5.183087 33 H 4.368277 5.523155 6.420508 6.307099 5.294232 34 H 1.082586 2.133785 3.405958 3.892428 3.399606 35 H 3.404706 2.141144 1.089599 2.180599 3.381850 36 H 3.964014 4.877469 4.875909 3.929766 2.712930 37 H 7.376126 8.584491 9.265157 8.884192 7.746486 38 H 9.091290 10.200864 10.686948 10.166151 9.082599 39 H 11.159601 12.164016 12.484271 11.871411 10.874698 40 H 9.996903 10.713628 10.550484 9.664989 8.896713 41 H 7.590226 8.391247 8.320803 7.446753 6.559555 42 H 4.076707 5.031676 5.114781 4.194447 2.943092 43 H 4.483442 5.720144 6.182899 5.515642 4.197929 21 22 23 24 25 21 C 0.000000 22 C 1.382107 0.000000 23 C 3.805392 2.438431 0.000000 24 C 3.540083 2.236074 1.408985 0.000000 25 C 4.822224 3.621681 2.562617 1.475553 0.000000 26 C 6.043436 4.749321 3.027455 2.514765 1.405285 27 C 7.245440 6.010233 4.415568 3.787251 2.428138 28 C 7.443266 6.358470 5.234123 4.279346 2.803978 29 C 6.495996 5.572536 4.986515 3.768731 2.428368 30 C 5.126676 4.185495 3.809842 2.487784 1.406078 31 C 8.826328 7.775563 6.641373 5.712124 4.236777 32 H 6.657047 7.853960 9.890800 10.057506 11.404965 33 H 4.674169 5.282696 6.610975 7.221737 8.668058 34 H 3.901209 4.644207 6.317928 6.649970 8.024138 35 H 6.058768 7.146580 9.270795 9.005459 10.051676 36 H 1.084085 2.088199 4.471125 3.878030 4.939897 37 H 4.852166 3.501216 1.080831 2.240912 2.946129 38 H 6.226004 4.863593 2.719437 2.752450 2.170117 39 H 8.179038 6.897312 5.066485 4.661820 3.410622 40 H 6.976421 6.213325 5.931802 4.635957 3.411509 41 H 4.500065 3.799637 4.087480 2.679751 2.153218 42 H 2.703680 3.884912 6.093861 5.902033 7.098223 43 H 2.757966 3.450945 5.176299 5.349392 6.664957 26 27 28 29 30 26 C 0.000000 27 C 1.388872 0.000000 28 C 2.416959 1.405006 0.000000 29 C 2.797789 2.434253 1.405903 0.000000 30 C 2.423013 2.797097 2.416451 1.387788 0.000000 31 C 3.726388 2.457315 1.432799 2.458829 3.726299 32 H 12.537479 13.791660 14.021125 13.024082 11.692931 33 H 9.515635 10.869138 11.435495 10.747945 9.378681 34 H 9.032578 10.317494 10.700109 9.870629 8.522002 35 H 11.302388 12.337406 12.257975 11.119339 9.965939 36 H 6.271303 7.347274 7.339253 6.243502 4.940338 37 H 2.888733 4.225130 5.278844 5.317567 4.327459 38 H 1.083849 2.130928 3.390934 3.881506 3.413512 39 H 2.149200 1.083944 2.161480 3.416339 3.881033 40 H 3.881908 3.416087 2.161993 1.084129 2.149123 41 H 3.402159 3.880260 3.400740 2.146171 1.083202 42 H 8.304517 9.457253 9.570320 8.548946 7.259480 43 H 7.676728 8.928856 9.290151 8.478990 7.152073 31 32 33 34 35 31 C 0.000000 32 H 15.383869 0.000000 33 H 12.855895 4.172084 0.000000 34 H 12.089872 5.300688 3.922384 0.000000 35 H 13.471562 6.238789 7.399482 4.269486 0.000000 36 H 8.660007 6.851460 5.457123 4.524097 5.862724 37 H 6.613376 10.726173 7.218512 7.073970 10.205263 38 H 4.586313 12.531560 9.241773 8.945031 11.575046 39 H 2.679938 14.670118 11.580616 11.128094 13.302969 40 H 2.681376 13.371182 11.379739 10.386067 11.241536 41 H 4.602138 10.956313 8.960911 7.973760 9.107049 42 H 10.896202 4.603800 3.842369 4.549577 6.150298 43 H 10.667129 5.145417 2.774198 4.544767 7.263946 36 37 38 39 40 36 H 0.000000 37 H 5.549151 0.000000 38 H 6.625964 2.215026 0.000000 39 H 8.347277 4.664377 2.451773 0.000000 40 H 6.566635 6.342632 4.965592 4.311540 0.000000 41 H 4.134261 4.814782 4.308500 4.964203 2.477367 42 H 2.688864 7.067009 8.477505 10.388472 8.886833 43 H 3.310021 6.006044 7.640555 9.749259 9.011233 41 42 43 41 H 0.000000 42 H 6.525012 0.000000 43 H 6.646039 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): 0.3099657 0.0578090 0.0546211 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 2787.7255649454 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-59935.chk" B after Tr= 0.000003 -0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1103. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3020 857. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1103. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2317 1617. Error on total polarization charges = 0.01041 SCF Done: E(RB3LYP) = -1754.75209946 A.U. after 2 cycles NFock= 2 Conv=0.80D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001036 -0.000000214 -0.000000574 2 9 -0.000000578 0.000002380 0.000000267 3 9 0.000001126 0.000000012 0.000000414 4 8 -0.000000978 0.000000097 -0.000000374 5 1 -0.000001192 0.000000593 -0.000000304 6 7 -0.000001302 -0.000000543 -0.000000613 7 7 -0.000000141 -0.000000593 -0.000000156 8 7 -0.000000553 -0.000000641 -0.000000315 9 7 0.000000222 -0.000000000 0.000000109 10 7 0.000001703 -0.000000626 0.000000446 11 6 -0.000000620 -0.000000590 -0.000000339 12 6 -0.000001212 -0.000000666 -0.000000604 13 6 -0.000000232 -0.000000756 -0.000000267 14 6 -0.000000216 -0.000000040 -0.000000284 15 6 -0.000000106 0.000000770 0.000000038 16 6 -0.000000495 0.000001198 0.000000037 17 6 -0.000000112 0.000001951 0.000000289 18 6 0.000000761 0.000002164 0.000000768 19 6 0.000000889 0.000000138 0.000000531 20 6 0.000000512 0.000001063 0.000000201 21 6 0.000000139 -0.000000028 -0.000000142 22 6 -0.000000214 -0.000000269 0.000000010 23 6 -0.000000865 -0.000000261 -0.000000212 24 6 -0.000000126 -0.000000409 0.000000035 25 6 0.000000262 -0.000000325 0.000000055 26 6 -0.000000069 -0.000000442 -0.000000143 27 6 0.000000310 -0.000000672 -0.000000033 28 6 0.000001026 -0.000000517 0.000000205 29 6 0.000001373 -0.000000271 0.000000318 30 6 0.000000999 -0.000000336 0.000000269 31 6 0.000001295 -0.000000427 0.000000714 32 1 -0.000000487 -0.000000476 -0.000000266 33 1 -0.000001634 -0.000000726 -0.000000731 34 1 -0.000001005 0.000001233 -0.000000135 35 1 0.000000749 0.000002210 0.000000741 36 1 0.000000639 0.000000005 0.000000241 37 1 -0.000001227 -0.000000343 -0.000000493 38 1 -0.000000635 -0.000000489 -0.000000329 39 1 0.000000004 -0.000000604 -0.000000082 40 1 0.000001905 -0.000000308 0.000000674 41 1 0.000001258 -0.000000209 0.000000434 42 1 0.000000323 -0.000000862 -0.000000035 43 1 -0.000000462 -0.000001173 -0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002380 RMS 0.000000745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000639 RMS 0.000000082 Search for a local minimum. Step number 50 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 50 Trust test= 0.00D+00 RLast= 7.08D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00041 0.00278 0.00352 0.00659 0.00920 Eigenvalues --- 0.01185 0.01468 0.01512 0.01600 0.01734 Eigenvalues --- 0.01758 0.01791 0.01953 0.02010 0.02016 Eigenvalues --- 0.02019 0.02074 0.02083 0.02088 0.02128 Eigenvalues --- 0.02132 0.02152 0.02159 0.02167 0.02247 Eigenvalues --- 0.02314 0.02327 0.02413 0.02432 0.02439 Eigenvalues --- 0.02574 0.03911 0.04339 0.04748 0.05152 Eigenvalues --- 0.05471 0.06469 0.06691 0.07131 0.07469 Eigenvalues --- 0.07791 0.08263 0.09411 0.11429 0.12844 Eigenvalues --- 0.14429 0.15323 0.15800 0.15958 0.15987 Eigenvalues --- 0.16001 0.16005 0.16008 0.16050 0.16132 Eigenvalues --- 0.16267 0.17480 0.18981 0.19640 0.22029 Eigenvalues --- 0.22480 0.22902 0.23077 0.23178 0.23793 Eigenvalues --- 0.23949 0.24172 0.24341 0.24664 0.24963 Eigenvalues --- 0.25011 0.25108 0.25355 0.25757 0.25924 Eigenvalues --- 0.26619 0.28467 0.31205 0.33254 0.34158 Eigenvalues --- 0.34416 0.34646 0.34973 0.35035 0.35287 Eigenvalues --- 0.35385 0.35409 0.35495 0.35570 0.35727 Eigenvalues --- 0.35951 0.36047 0.36312 0.36666 0.38377 Eigenvalues --- 0.39414 0.39760 0.40392 0.41507 0.41923 Eigenvalues --- 0.42399 0.42497 0.44250 0.44889 0.44975 Eigenvalues --- 0.45490 0.45892 0.46125 0.46218 0.47958 Eigenvalues --- 0.48368 0.49414 0.50496 0.50656 0.51263 Eigenvalues --- 0.52213 0.52957 0.53540 0.54537 0.55804 Eigenvalues --- 0.58935 0.65578 1.25652 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-4.56132017D-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: 0.39575 0.60425 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000168 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 3.38081 0.00000 -0.00000 0.00000 0.00000 3.38081 R2 3.20006 0.00000 -0.00000 0.00000 0.00000 3.20006 R3 2.56551 -0.00000 0.00000 -0.00000 -0.00000 2.56551 R4 2.61888 -0.00000 -0.00000 -0.00000 -0.00000 2.61888 R5 1.83169 0.00000 -0.00000 0.00000 0.00000 1.83169 R6 2.68135 0.00000 -0.00000 0.00000 0.00000 2.68135 R7 2.57927 -0.00000 0.00000 -0.00000 -0.00000 2.57927 R8 2.50311 0.00000 0.00000 -0.00000 -0.00000 2.50311 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 2.55463 0.00000 -0.00000 0.00000 0.00000 2.55463 R12 2.73978 -0.00000 0.00000 -0.00000 -0.00000 2.73978 R13 2.54527 0.00000 0.00000 0.00000 0.00000 2.54527 R14 2.53648 0.00000 -0.00000 0.00000 0.00000 2.53648 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 -0.00000 -0.00000 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 2.96816 0.00000 -0.00000 0.00000 0.00000 2.96816 R22 2.80833 0.00000 0.00000 0.00000 0.00000 2.80833 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 2.62670 R26 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 R27 2.64246 -0.00000 0.00000 -0.00000 -0.00000 2.64246 R28 2.62420 -0.00000 0.00000 -0.00000 -0.00000 2.62420 R29 2.05904 -0.00000 0.00000 -0.00000 -0.00000 2.05904 R30 2.59131 -0.00000 -0.00000 -0.00000 -0.00000 2.59130 R31 2.61180 0.00000 -0.00000 0.00000 0.00000 2.61180 R32 2.04862 0.00000 -0.00000 0.00000 0.00000 2.04862 R33 2.66260 0.00000 0.00000 -0.00000 -0.00000 2.66260 R34 2.04247 0.00000 0.00000 0.00000 0.00000 2.04247 R35 2.78839 0.00000 -0.00000 0.00000 0.00000 2.78839 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 1.90966 -0.00000 -0.00000 -0.00000 -0.00000 1.90966 A3 1.78924 -0.00000 -0.00000 0.00000 0.00000 1.78924 A4 1.78549 0.00000 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0.00000 0.00000 -3.12847 D41 2.00105 -0.00000 -0.00000 0.00000 0.00000 2.00105 D42 -1.09004 0.00000 -0.00000 0.00000 0.00000 -1.09004 D43 -2.18443 -0.00000 -0.00000 0.00000 0.00000 -2.18443 D44 1.00766 0.00000 -0.00000 0.00000 0.00000 1.00766 D45 0.12740 0.00000 0.00000 0.00000 0.00000 0.12741 D46 -3.01582 0.00000 0.00000 0.00000 0.00000 -3.01581 D47 -1.90364 0.00000 0.00000 0.00000 0.00000 -1.90364 D48 1.23633 0.00000 0.00000 0.00000 0.00000 1.23633 D49 2.27392 0.00000 0.00000 0.00000 0.00000 2.27392 D50 -0.86930 0.00000 0.00000 0.00000 0.00000 -0.86930 D51 -3.11223 0.00000 0.00000 0.00000 0.00000 -3.11223 D52 -0.02213 0.00000 0.00000 -0.00000 0.00000 -0.02213 D53 -0.01904 0.00000 -0.00000 0.00000 0.00000 -0.01904 D54 3.07105 -0.00000 0.00000 -0.00000 -0.00000 3.07105 D55 0.04797 0.00000 -0.00000 0.00000 0.00000 0.04797 D56 -3.13257 -0.00000 -0.00000 -0.00000 -0.00000 -3.13257 D57 -3.04428 0.00000 -0.00000 0.00000 0.00000 -3.04428 D58 0.05837 -0.00000 -0.00000 0.00000 0.00000 0.05837 D59 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D60 -0.04556 -0.00000 0.00000 -0.00000 -0.00000 -0.04556 D61 0.05053 0.00000 -0.00000 0.00000 0.00000 0.05053 D62 -3.13752 -0.00000 0.00000 -0.00000 -0.00000 -3.13752 D63 -3.11542 -0.00000 -0.00000 0.00000 0.00000 -3.11542 D64 0.07331 -0.00000 -0.00000 0.00000 0.00000 0.07331 D65 0.07329 0.00000 -0.00000 0.00000 0.00000 0.07329 D66 -3.02116 0.00000 -0.00000 0.00000 0.00000 -3.02116 D67 -0.03429 -0.00000 0.00000 -0.00000 -0.00000 -0.03429 D68 3.05789 -0.00000 0.00000 -0.00000 -0.00000 3.05789 D69 3.07057 -0.00000 0.00000 -0.00000 -0.00000 3.07057 D70 -0.03123 0.00000 0.00000 0.00000 0.00000 -0.03123 D71 0.06481 0.00000 -0.00000 0.00000 -0.00000 0.06481 D72 -3.12964 -0.00000 -0.00000 -0.00000 -0.00000 -3.12964 D73 -3.07518 0.00000 -0.00000 0.00000 0.00000 -3.07518 D74 0.01356 0.00000 -0.00000 -0.00000 -0.00000 0.01356 D75 0.00378 -0.00000 0.00000 0.00000 0.00000 0.00378 D76 3.13672 0.00000 0.00000 0.00000 0.00000 3.13672 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 -3.09278 0.00000 0.00000 -0.00000 0.00000 -3.09278 D80 0.04896 0.00000 0.00000 -0.00000 0.00000 0.04896 D81 0.05795 0.00000 0.00000 -0.00000 0.00000 0.05795 D82 -3.08350 0.00000 0.00000 -0.00000 0.00000 -3.08350 D83 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D84 0.00632 0.00000 0.00000 -0.00000 0.00000 0.00632 D85 0.00202 -0.00000 0.00000 -0.00000 0.00000 0.00202 D86 -3.13542 0.00000 0.00000 -0.00000 0.00000 -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 3.13687 -0.00000 -0.00000 0.00000 -0.00000 3.13687 D94 -0.00337 -0.00000 -0.00000 0.00000 -0.00000 -0.00337 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 3.13938 -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 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.579312D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176686 5.334114 7.729665 2 9 0 -0.350236 7.448854 1.367151 3 9 0 2.902103 10.173459 4.808732 4 8 0 2.670611 5.922652 5.014236 5 1 0 1.722393 5.726681 4.969563 6 7 0 5.256574 6.050110 1.667681 7 7 0 4.960328 8.130414 2.528373 8 7 0 4.756777 7.180515 3.485723 9 7 0 1.853438 7.720870 8.754257 10 7 0 -0.050919 9.151661 15.999479 11 6 0 5.256024 7.399777 1.464393 12 6 0 4.935173 5.952673 2.948986 13 6 0 4.376920 7.547800 4.835840 14 6 0 2.858116 7.325573 5.114050 15 6 0 1.977219 8.111077 4.077689 16 6 0 1.169405 7.414363 3.168651 17 6 0 0.428550 8.136954 2.240714 18 6 0 0.421769 9.535109 2.219569 19 6 0 1.247677 10.223561 3.098379 20 6 0 2.010420 9.506299 3.983878 21 6 0 2.502279 7.840482 6.461920 22 6 0 2.169711 7.117856 7.592156 23 6 0 1.760459 5.492727 9.363431 24 6 0 1.630341 6.842887 9.744712 25 6 0 1.271649 7.317442 11.095044 26 6 0 1.089226 6.424428 12.164656 27 6 0 0.749205 6.891365 13.427717 28 6 0 0.586036 8.270403 13.641432 29 6 0 0.767965 9.172692 12.578728 30 6 0 1.107469 8.695577 11.320534 31 6 0 0.234679 8.756462 14.942666 32 1 0 5.485485 7.855347 0.510740 33 1 0 4.821713 5.044081 3.521135 34 1 0 1.137522 6.332844 3.132670 35 1 0 -0.267743 10.037169 1.541532 36 1 0 2.501597 8.917422 6.586177 37 1 0 1.622187 4.614117 9.977533 38 1 0 1.214238 5.357042 12.023989 39 1 0 0.610983 6.195769 14.247458 40 1 0 0.642392 10.236706 12.744387 41 1 0 1.248198 9.386065 10.497888 42 1 0 4.628704 8.596351 4.973006 43 1 0 4.941674 6.938249 5.544478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165127 0.000000 3 F 5.698889 5.463118 0.000000 4 O 2.822036 4.975544 4.262062 0.000000 5 H 2.824651 4.498782 4.603413 0.969288 0.000000 6 N 6.837105 5.786460 5.693131 4.231180 4.847419 7 N 6.528506 5.478599 3.689222 4.036896 4.713975 8 N 5.298783 5.535516 3.761366 2.875876 3.677350 9 N 2.617419 7.713592 4.762569 4.229552 4.279938 10 N 9.376871 14.734115 11.618831 11.768975 11.684784 11 C 7.280310 5.607318 4.941544 4.633320 5.250907 12 C 5.553985 5.716319 5.040541 3.065029 3.802073 13 C 4.256249 5.864094 3.011628 2.363138 3.221936 14 C 3.357334 4.934367 2.864543 1.418911 1.966520 15 C 4.592193 3.633538 2.375553 2.479337 2.558460 16 C 5.113208 2.357096 3.647563 2.808025 2.529298 17 C 6.406284 1.357608 4.106158 4.197904 3.863943 18 C 7.147674 2.382240 3.641883 5.090903 4.874239 19 C 6.798423 3.639983 2.380114 4.918645 4.893732 20 C 5.609428 4.080813 1.385851 3.786821 3.916637 21 C 2.827554 5.852084 2.887157 2.408774 2.702500 22 C 1.789048 6.723866 4.197685 2.885322 3.002242 23 C 1.693398 8.498351 6.630075 4.464158 4.400257 24 C 2.575909 8.629798 6.088841 4.930151 4.904737 25 C 4.009795 9.863046 7.094570 6.393649 6.344699 26 C 4.694732 10.941098 8.452892 7.340372 7.256523 27 C 6.077049 12.123399 9.470692 8.684288 8.593250 28 C 6.789768 12.337322 9.327507 9.180735 9.108411 29 C 6.342917 11.398309 8.119663 8.450110 8.407457 30 C 5.033587 10.136521 6.914363 7.064128 7.037564 31 C 8.216523 13.650881 10.574481 10.608391 10.528801 32 H 8.331724 5.912218 5.524512 5.651575 6.210731 33 H 4.979157 6.096855 5.626128 2.761970 3.488506 34 H 4.817643 2.564363 4.546784 2.461485 2.020812 35 H 8.147818 2.595493 4.554239 6.133747 5.855966 36 H 3.775344 6.126000 2.212995 3.386474 3.660796 37 H 2.424619 9.277115 7.698115 5.238871 5.131043 38 H 4.400915 10.972304 8.837800 7.181753 7.082358 39 H 6.758365 12.976766 10.495751 9.464092 9.355993 40 H 7.178921 11.755804 8.251359 9.081847 9.052879 41 H 4.994343 9.469854 5.976779 6.639949 6.646678 42 H 4.924809 6.253701 2.344228 3.314286 4.084319 43 H 3.872137 6.761294 3.894580 2.543683 3.487434 6 7 8 9 10 6 N 0.000000 7 N 2.270731 0.000000 8 N 2.198384 1.363913 0.000000 9 N 8.036936 6.970088 6.039769 0.000000 10 N 15.594536 14.409241 13.549665 7.626728 0.000000 11 C 1.364892 1.324130 2.093586 8.051261 15.572459 12 C 1.324589 2.218130 1.351854 6.806231 14.332132 13 C 3.613046 2.450348 1.449829 4.663894 12.116310 14 C 4.388265 3.428234 2.505475 3.796938 11.414449 15 C 4.561786 3.361502 2.990370 4.694451 12.137761 16 C 4.562789 3.910726 3.608941 5.635675 13.005289 17 C 5.290851 4.540903 4.604169 6.680544 13.804461 18 C 5.985410 4.760992 5.093088 6.931326 13.793346 19 C 5.961195 4.299994 4.660896 6.214448 13.010523 20 C 5.277076 3.565601 3.633167 5.095970 12.196292 21 C 5.811739 4.647457 3.791578 2.385395 9.960072 22 C 6.765221 5.869814 4.853826 1.346898 8.930321 23 C 8.471014 7.994659 6.809846 2.311787 7.791407 24 C 8.889123 8.051217 7.004537 1.342247 6.875986 25 C 10.313144 9.362431 8.370581 2.445509 5.400651 26 C 11.300151 10.523962 9.452327 3.727681 4.841859 27 C 12.622303 11.750085 10.723221 4.873257 3.516120 28 C 13.042789 11.943790 11.032740 5.078659 2.596673 29 C 12.204470 10.939465 10.127296 4.232331 3.517463 30 C 10.834719 9.615926 8.774800 2.844697 4.841735 31 C 14.448841 13.298059 12.417508 6.479910 1.163874 32 H 2.156338 2.102925 3.136389 9.009185 16.499491 33 H 2.153251 3.245033 2.137714 6.584939 14.011560 34 H 4.380950 4.267350 3.733925 5.834500 13.225463 35 H 6.814002 5.651752 6.098045 7.866896 14.486662 36 H 6.324791 4.809419 4.208978 2.559768 9.756047 37 H 9.182836 8.888054 7.652166 3.346908 7.723498 38 H 11.138849 10.577878 9.422135 4.085023 5.639528 39 H 13.410948 12.648976 11.574639 5.834799 3.499284 40 H 12.708725 11.289286 10.582595 4.870031 3.500518 41 H 10.255157 8.880864 8.145246 2.485848 5.657752 42 H 4.219329 2.510638 2.057426 4.771418 11.991261 43 H 3.989676 3.243223 2.081190 4.522430 11.795432 11 12 13 14 15 11 C 0.000000 12 C 2.097873 0.000000 13 C 3.487318 2.533040 0.000000 14 C 4.367547 3.299473 1.559984 0.000000 15 C 4.252744 3.831732 2.578884 1.570682 0.000000 16 C 4.427772 4.045466 3.617385 2.577636 1.401543 17 C 4.944756 5.057903 4.761450 3.849311 2.402816 18 C 5.338534 5.808331 5.141740 4.381308 2.810676 19 C 5.168221 5.644504 4.468852 3.880049 2.440056 20 C 4.617270 4.717355 3.187771 2.598354 1.398767 21 C 5.722990 4.671563 2.498816 1.486104 2.456312 22 C 6.866898 5.528513 3.557233 2.580321 3.657187 23 C 8.845938 7.171853 5.618566 4.756198 5.902695 24 C 9.056456 7.608961 5.669006 4.814919 5.817541 25 C 10.422642 9.035611 6.990952 6.187829 7.097249 26 C 11.524285 9.997122 8.110638 7.324758 8.308571 27 C 12.794179 11.322865 9.349416 8.587962 9.508876 28 C 13.070848 11.773499 9.614126 8.875319 9.665711 29 C 12.116697 10.975704 8.695813 7.968814 8.651994 30 C 10.771867 9.605085 7.352412 6.592580 7.318258 31 C 14.447088 13.183484 10.989402 10.272855 11.022735 32 H 1.081503 3.141346 4.475487 5.326743 5.009636 33 H 3.157233 1.079707 2.862673 3.405627 4.219877 34 H 4.569853 3.821050 3.856242 2.805677 2.181802 35 H 6.121584 6.762719 6.214686 5.466867 3.896380 36 H 6.010224 5.285942 2.907986 2.197327 2.686574 37 H 9.666345 7.884674 6.529323 5.703769 6.867527 38 H 11.489729 9.826282 8.153004 7.370530 8.444557 39 H 13.654039 12.100131 10.226868 9.473394 10.438352 40 H 12.512875 11.520885 9.149975 8.462042 9.022844 41 H 10.080280 9.075676 6.725096 5.985246 6.586047 42 H 3.759745 3.343593 1.087046 2.183976 2.840327 43 H 4.118121 2.776325 1.092093 2.162522 3.509272 16 17 18 19 20 16 C 0.000000 17 C 1.389990 0.000000 18 C 2.440754 1.398331 0.000000 19 C 2.811167 2.400102 1.388667 0.000000 20 C 2.397519 2.723241 2.374327 1.371259 0.000000 21 C 3.578233 4.712412 5.019744 4.308887 3.026147 22 C 4.544878 5.719102 6.145169 5.539818 4.330092 23 C 6.512859 7.713561 8.316713 7.867314 6.716460 24 C 6.616919 7.709014 8.083099 7.466535 6.358100 25 C 7.927644 8.932053 9.187731 8.508393 7.477001 26 C 9.050663 10.092268 10.441580 9.831374 8.790430 27 C 10.280978 11.260699 11.520381 10.864954 9.880012 28 C 10.523890 11.402587 11.492843 10.742838 9.839952 29 C 9.581358 10.395311 10.371277 9.550470 8.690595 30 C 8.252184 9.122287 9.165291 8.364104 7.436337 31 C 11.887067 12.718528 12.748274 11.977716 11.127018 32 H 5.087976 5.352075 5.602045 5.501211 5.183088 33 H 4.368276 5.523153 6.420507 6.307097 5.294231 34 H 1.082586 2.133785 3.405958 3.892427 3.399606 35 H 3.404706 2.141144 1.089599 2.180599 3.381850 36 H 3.964014 4.877469 4.875910 3.929766 2.712931 37 H 7.376127 8.584493 9.265159 8.884193 7.746487 38 H 9.091292 10.200867 10.686951 10.166152 9.082600 39 H 11.159604 12.164019 12.484274 11.871413 10.874700 40 H 9.996903 10.713628 10.550484 9.664989 8.896713 41 H 7.590226 8.391247 8.320803 7.446753 6.559555 42 H 4.076707 5.031676 5.114781 4.194447 2.943092 43 H 4.483442 5.720144 6.182899 5.515641 4.197929 21 22 23 24 25 21 C 0.000000 22 C 1.382108 0.000000 23 C 3.805393 2.438432 0.000000 24 C 3.540084 2.236074 1.408985 0.000000 25 C 4.822225 3.621681 2.562617 1.475553 0.000000 26 C 6.043437 4.749321 3.027455 2.514765 1.405285 27 C 7.245441 6.010233 4.415568 3.787251 2.428138 28 C 7.443266 6.358470 5.234123 4.279346 2.803978 29 C 6.495997 5.572535 4.986515 3.768731 2.428368 30 C 5.126676 4.185495 3.809842 2.487784 1.406078 31 C 8.826329 7.775563 6.641373 5.712124 4.236777 32 H 6.657048 7.853961 9.890800 10.057507 11.404965 33 H 4.674168 5.282695 6.610975 7.221736 8.668057 34 H 3.901209 4.644208 6.317929 6.649971 8.024139 35 H 6.058769 7.146581 9.270797 9.005461 10.051678 36 H 1.084085 2.088200 4.471125 3.878031 4.939897 37 H 4.852167 3.501216 1.080831 2.240912 2.946129 38 H 6.226005 4.863594 2.719437 2.752450 2.170117 39 H 8.179039 6.897312 5.066486 4.661820 3.410622 40 H 6.976421 6.213325 5.931802 4.635957 3.411509 41 H 4.500065 3.799637 4.087480 2.679751 2.153218 42 H 2.703681 3.884912 6.093862 5.902033 7.098223 43 H 2.757965 3.450945 5.176298 5.349391 6.664957 26 27 28 29 30 26 C 0.000000 27 C 1.388872 0.000000 28 C 2.416959 1.405007 0.000000 29 C 2.797789 2.434253 1.405903 0.000000 30 C 2.423013 2.797097 2.416451 1.387788 0.000000 31 C 3.726389 2.457315 1.432800 2.458829 3.726300 32 H 12.537479 13.791660 14.021125 13.024083 11.692931 33 H 9.515633 10.869137 11.435494 10.747944 9.378681 34 H 9.032579 10.317496 10.700110 9.870629 8.522002 35 H 11.302391 12.337409 12.257977 11.119340 9.965940 36 H 6.271303 7.347274 7.339253 6.243502 4.940338 37 H 2.888734 4.225130 5.278844 5.317567 4.327459 38 H 1.083849 2.130928 3.390934 3.881506 3.413512 39 H 2.149200 1.083944 2.161480 3.416339 3.881034 40 H 3.881908 3.416087 2.161993 1.084129 2.149123 41 H 3.402159 3.880260 3.400740 2.146171 1.083202 42 H 8.304516 9.457252 9.570320 8.548947 7.259480 43 H 7.676726 8.928854 9.290150 8.478989 7.152073 31 32 33 34 35 31 C 0.000000 32 H 15.383870 0.000000 33 H 12.855895 4.172084 0.000000 34 H 12.089874 5.300690 3.922382 0.000000 35 H 13.471564 6.238791 7.399481 4.269486 0.000000 36 H 8.660007 6.851461 5.457123 4.524097 5.862724 37 H 6.613377 10.726174 7.218512 7.073971 10.205265 38 H 4.586313 12.531559 9.241772 8.945034 11.575050 39 H 2.679938 14.670118 11.580615 11.128096 13.302972 40 H 2.681377 13.371183 11.379739 10.386067 11.241536 41 H 4.602138 10.956314 8.960910 7.973759 9.107048 42 H 10.896202 4.603800 3.842369 4.549577 6.150298 43 H 10.667129 5.145417 2.774199 4.544767 7.263946 36 37 38 39 40 36 H 0.000000 37 H 5.549152 0.000000 38 H 6.625964 2.215027 0.000000 39 H 8.347277 4.664377 2.451773 0.000000 40 H 6.566635 6.342632 4.965592 4.311540 0.000000 41 H 4.134261 4.814782 4.308500 4.964203 2.477367 42 H 2.688864 7.067009 8.477504 10.388471 8.886834 43 H 3.310021 6.006043 7.640553 9.749257 9.011233 41 42 43 41 H 0.000000 42 H 6.525013 0.000000 43 H 6.646039 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): 0.3099657 0.0578090 0.0546211 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 2787.7254460528 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-59935.chk" B after Tr= -0.000002 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 3.44D-15 for 2574. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2928 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3044. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 944 575. Error on total polarization charges = 0.01041 SCF Done: E(RB3LYP) = -1754.75209946 A.U. after 4 cycles NFock= 4 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 -0.000001083 -0.000000120 -0.000000377 2 9 -0.000000639 0.000002306 0.000000185 3 9 0.000001153 0.000000044 0.000000463 4 8 -0.000001067 0.000000129 -0.000000361 5 1 -0.000001117 0.000000594 -0.000000314 6 7 -0.000001279 -0.000000597 -0.000000599 7 7 -0.000000171 -0.000000589 -0.000000161 8 7 -0.000000525 -0.000000675 -0.000000353 9 7 0.000000254 -0.000000240 0.000000047 10 7 0.000001673 -0.000000587 0.000000548 11 6 -0.000000630 -0.000000540 -0.000000336 12 6 -0.000001238 -0.000000650 -0.000000565 13 6 -0.000000222 -0.000000731 -0.000000189 14 6 -0.000000334 -0.000000030 -0.000000089 15 6 0.000000045 0.000000593 0.000000182 16 6 -0.000000440 0.000001211 0.000000063 17 6 -0.000000184 0.000001736 0.000000277 18 6 0.000000484 0.000001689 0.000000481 19 6 0.000001020 0.000001485 0.000000634 20 6 0.000000675 0.000000505 0.000000365 21 6 0.000000057 -0.000000100 0.000000097 22 6 -0.000000150 -0.000000115 -0.000000155 23 6 -0.000000816 -0.000000268 -0.000000427 24 6 -0.000000096 -0.000000215 -0.000000138 25 6 0.000000269 -0.000000343 0.000000038 26 6 -0.000000088 -0.000000449 -0.000000107 27 6 0.000000262 -0.000000434 0.000000033 28 6 0.000000999 -0.000000474 0.000000302 29 6 0.000001351 -0.000000407 0.000000505 30 6 0.000000993 -0.000000294 0.000000336 31 6 0.000001420 -0.000000602 0.000000256 32 1 -0.000000488 -0.000000476 -0.000000278 33 1 -0.000001627 -0.000000701 -0.000000749 34 1 -0.000001012 0.000001244 -0.000000135 35 1 0.000000705 0.000002274 0.000000681 36 1 0.000000650 -0.000000155 0.000000211 37 1 -0.000001218 -0.000000301 -0.000000519 38 1 -0.000000642 -0.000000491 -0.000000335 39 1 0.000000005 -0.000000598 -0.000000129 40 1 0.000001924 -0.000000353 0.000000644 41 1 0.000001268 -0.000000216 0.000000428 42 1 0.000000326 -0.000000904 -0.000000055 43 1 -0.000000467 -0.000001152 -0.000000406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002306 RMS 0.000000735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000029 Search for a local minimum. Step number 51 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 51 DE= 5.46D-12 DEPred=-2.58D-12 R=-2.12D+00 Trust test=-2.12D+00 RLast= 6.54D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00036 0.00291 0.00353 0.00642 0.00919 Eigenvalues --- 0.01186 0.01468 0.01511 0.01600 0.01734 Eigenvalues --- 0.01758 0.01790 0.01954 0.02012 0.02017 Eigenvalues --- 0.02019 0.02076 0.02083 0.02088 0.02128 Eigenvalues --- 0.02132 0.02152 0.02159 0.02167 0.02248 Eigenvalues --- 0.02308 0.02325 0.02413 0.02432 0.02442 Eigenvalues --- 0.02577 0.03900 0.04340 0.04755 0.05155 Eigenvalues --- 0.05468 0.06474 0.06717 0.07142 0.07470 Eigenvalues --- 0.07806 0.08263 0.09416 0.11784 0.12853 Eigenvalues --- 0.14425 0.15273 0.15818 0.15958 0.15987 Eigenvalues --- 0.16000 0.16005 0.16007 0.16054 0.16128 Eigenvalues --- 0.16274 0.17499 0.18856 0.19692 0.22029 Eigenvalues --- 0.22482 0.22914 0.23081 0.23204 0.23791 Eigenvalues --- 0.23935 0.24174 0.24343 0.24672 0.24958 Eigenvalues --- 0.25007 0.25115 0.25347 0.25759 0.25932 Eigenvalues --- 0.26617 0.28483 0.31165 0.33277 0.34096 Eigenvalues --- 0.34422 0.34670 0.35012 0.35044 0.35292 Eigenvalues --- 0.35386 0.35411 0.35495 0.35570 0.35733 Eigenvalues --- 0.35945 0.36048 0.36330 0.36834 0.38371 Eigenvalues --- 0.39409 0.39743 0.40512 0.41495 0.41921 Eigenvalues --- 0.42444 0.42580 0.44321 0.44861 0.45008 Eigenvalues --- 0.45538 0.45906 0.46133 0.46241 0.47821 Eigenvalues --- 0.48188 0.49344 0.50562 0.50647 0.51293 Eigenvalues --- 0.52220 0.52944 0.53558 0.54494 0.55817 Eigenvalues --- 0.58922 0.65480 1.25707 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-5.91175390D-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= 3.62790985D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001957 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 3.38081 -0.00000 0.00000 -0.00000 -0.00000 3.38081 R2 3.20006 -0.00000 0.00000 -0.00000 -0.00000 3.20006 R3 2.56551 0.00000 0.00000 0.00000 0.00000 2.56551 R4 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R5 1.83169 -0.00000 0.00000 -0.00000 -0.00000 1.83169 R6 2.68135 -0.00000 0.00000 -0.00000 -0.00000 2.68135 R7 2.57927 0.00000 0.00000 -0.00000 -0.00000 2.57927 R8 2.50311 0.00000 0.00000 0.00000 0.00000 2.50311 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 2.55463 -0.00000 0.00000 -0.00000 -0.00000 2.55463 R12 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R13 2.54527 -0.00000 0.00000 -0.00000 -0.00000 2.54527 R14 2.53648 -0.00000 0.00000 -0.00000 -0.00000 2.53648 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 -0.00000 -0.00000 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 2.96816 -0.00000 0.00000 -0.00000 -0.00000 2.96816 R22 2.80833 -0.00000 0.00000 -0.00000 -0.00000 2.80833 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 2.62670 R26 2.04579 -0.00000 0.00000 0.00000 0.00000 2.04579 R27 2.64246 0.00000 0.00000 0.00000 0.00000 2.64246 R28 2.62420 0.00000 0.00000 0.00000 0.00000 2.62420 R29 2.05904 0.00000 0.00000 0.00000 0.00000 2.05904 R30 2.59130 0.00000 0.00000 0.00000 0.00000 2.59130 R31 2.61180 -0.00000 0.00000 -0.00000 -0.00000 2.61180 R32 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R33 2.66260 0.00000 0.00000 0.00000 0.00000 2.66260 R34 2.04247 -0.00000 0.00000 -0.00000 -0.00000 2.04247 R35 2.78839 0.00000 0.00000 0.00000 0.00000 2.78839 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 1.90966 0.00000 0.00000 0.00000 0.00000 1.90966 A3 1.78924 -0.00000 0.00000 -0.00000 -0.00000 1.78924 A4 1.78549 -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 2.11333 A7 2.25802 -0.00000 0.00000 -0.00000 -0.00000 2.25802 A8 1.96367 -0.00000 0.00000 0.00000 0.00000 1.96367 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 2.12174 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 0.00000 0.00000 2.14130 A15 1.96608 -0.00000 0.00000 -0.00000 -0.00000 1.96608 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 1.88414 0.00000 0.00000 0.00000 0.00000 1.88414 A20 1.91424 -0.00000 0.00000 0.00000 0.00000 1.91424 A21 1.83067 0.00000 0.00000 0.00000 0.00000 1.83067 A22 1.95405 -0.00000 0.00000 -0.00000 -0.00000 1.95405 A23 1.95491 -0.00000 0.00000 0.00000 0.00000 1.95491 A24 1.93598 -0.00000 0.00000 0.00000 0.00000 1.93598 A25 1.92359 0.00000 0.00000 0.00000 0.00000 1.92359 A26 1.86594 -0.00000 0.00000 -0.00000 -0.00000 1.86594 A27 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A28 2.12913 0.00000 0.00000 0.00000 0.00000 2.12913 A29 2.05559 0.00000 0.00000 -0.00000 -0.00000 2.05559 A30 2.07348 0.00000 0.00000 -0.00000 -0.00000 2.07348 A31 2.13548 -0.00000 0.00000 0.00000 0.00000 2.13548 A32 2.07311 -0.00000 0.00000 -0.00000 -0.00000 2.07311 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 2.07516 0.00000 0.00000 0.00000 0.00000 2.07516 A37 2.06371 -0.00000 0.00000 -0.00000 -0.00000 2.06371 A38 2.14330 -0.00000 0.00000 -0.00000 -0.00000 2.14330 A39 2.07164 -0.00000 0.00000 -0.00000 -0.00000 2.07164 A40 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 A41 2.08339 -0.00000 0.00000 -0.00000 -0.00000 2.08339 A42 2.15538 0.00000 0.00000 0.00000 0.00000 2.15538 A43 2.23719 -0.00000 0.00000 -0.00000 -0.00000 2.23719 A44 2.03567 0.00000 0.00000 0.00000 0.00000 2.03567 A45 2.01033 0.00000 0.00000 0.00000 0.00000 2.01033 A46 1.96165 0.00000 0.00000 0.00000 0.00000 1.96165 A47 2.19347 -0.00000 0.00000 0.00000 0.00000 2.19347 A48 2.12702 -0.00000 0.00000 -0.00000 -0.00000 2.12702 A49 1.95361 0.00000 0.00000 0.00000 0.00000 1.95361 A50 2.09841 -0.00000 0.00000 -0.00000 -0.00000 2.09841 A51 2.23115 -0.00000 0.00000 0.00000 0.00000 2.23115 A52 1.99519 -0.00000 0.00000 -0.00000 -0.00000 1.99519 A53 2.10055 0.00000 0.00000 -0.00000 -0.00000 2.10055 A54 2.18741 -0.00000 0.00000 0.00000 0.00000 2.18741 A55 2.12201 -0.00000 0.00000 0.00000 0.00000 2.12201 A56 2.08330 0.00000 0.00000 -0.00000 -0.00000 2.08330 A57 2.07787 -0.00000 0.00000 -0.00000 -0.00000 2.07787 A58 2.10636 -0.00000 0.00000 0.00000 0.00000 2.10636 A59 2.10838 0.00000 0.00000 0.00000 0.00000 2.10838 A60 2.06844 0.00000 0.00000 -0.00000 -0.00000 2.06844 A61 2.09064 0.00000 0.00000 0.00000 0.00000 2.09064 A62 2.09812 -0.00000 0.00000 -0.00000 -0.00000 2.09812 A63 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A64 2.09430 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 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A68 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A69 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A70 2.10705 -0.00000 0.00000 0.00000 0.00000 2.10705 A71 2.08039 0.00000 0.00000 -0.00000 -0.00000 2.08039 A72 2.09575 0.00000 0.00000 -0.00000 -0.00000 2.09575 A73 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 A74 3.14138 -0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00681 0.00000 0.00000 0.00000 0.00000 -0.00681 D2 3.08624 0.00000 0.00000 0.00000 0.00000 3.08624 D3 0.00170 -0.00000 0.00000 0.00000 0.00000 0.00170 D4 3.13770 -0.00000 0.00000 0.00000 0.00000 3.13770 D5 -2.91227 0.00000 0.00000 0.00000 0.00000 -2.91227 D6 -0.81136 0.00000 0.00000 0.00000 0.00000 -0.81136 D7 1.28447 -0.00000 0.00000 0.00000 0.00000 1.28448 D8 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D9 3.13619 0.00000 0.00000 0.00000 0.00000 3.13619 D10 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00401 D11 3.13782 -0.00000 0.00000 0.00000 0.00000 3.13782 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 0.00069 -0.00000 0.00000 0.00000 0.00000 0.00069 D15 -3.13358 0.00000 0.00000 0.00000 0.00000 -3.13358 D16 0.00477 0.00000 0.00000 0.00000 0.00000 0.00477 D17 -3.13705 0.00000 0.00000 0.00000 0.00000 -3.13705 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 1.78872 -0.00000 0.00000 -0.00000 -0.00000 1.78872 D21 -0.32730 -0.00000 0.00000 -0.00000 -0.00000 -0.32730 D22 -2.40233 -0.00000 0.00000 -0.00000 -0.00000 -2.40234 D23 -1.32385 -0.00000 0.00000 -0.00000 -0.00000 -1.32385 D24 2.84332 -0.00000 0.00000 -0.00000 -0.00000 2.84332 D25 0.76828 -0.00000 0.00000 -0.00000 -0.00000 0.76828 D26 0.01026 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0.00000 1.00766 D45 0.12741 -0.00000 0.00000 -0.00000 -0.00000 0.12740 D46 -3.01581 0.00000 0.00000 -0.00000 -0.00000 -3.01582 D47 -1.90364 -0.00000 0.00000 -0.00000 -0.00000 -1.90364 D48 1.23633 -0.00000 0.00000 -0.00000 -0.00000 1.23633 D49 2.27392 -0.00000 0.00000 -0.00000 -0.00000 2.27392 D50 -0.86930 -0.00000 0.00000 -0.00000 -0.00000 -0.86930 D51 -3.11223 -0.00000 0.00000 -0.00000 -0.00000 -3.11223 D52 -0.02213 0.00000 0.00000 -0.00000 -0.00000 -0.02213 D53 -0.01904 -0.00000 0.00000 0.00000 0.00000 -0.01904 D54 3.07105 0.00000 0.00000 0.00000 0.00000 3.07105 D55 0.04797 -0.00000 0.00000 0.00000 0.00000 0.04797 D56 -3.13257 0.00000 0.00000 0.00000 0.00000 -3.13257 D57 -3.04428 -0.00000 0.00000 -0.00000 -0.00000 -3.04428 D58 0.05837 0.00000 0.00000 0.00000 0.00000 0.05837 D59 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D60 -0.04556 0.00000 0.00000 0.00000 0.00000 -0.04556 D61 0.05053 -0.00000 0.00000 0.00000 0.00000 0.05053 D62 -3.13752 -0.00000 0.00000 -0.00000 -0.00000 -3.13752 D63 -3.11542 -0.00000 0.00000 -0.00000 -0.00000 -3.11542 D64 0.07331 0.00000 0.00000 -0.00000 -0.00000 0.07331 D65 0.07329 -0.00000 0.00000 -0.00000 -0.00000 0.07329 D66 -3.02116 -0.00000 0.00000 -0.00000 -0.00000 -3.02116 D67 -0.03429 0.00000 0.00000 0.00000 0.00000 -0.03429 D68 3.05789 0.00000 0.00000 0.00000 0.00000 3.05789 D69 3.07057 0.00000 0.00000 0.00000 0.00000 3.07057 D70 -0.03123 -0.00000 0.00000 -0.00000 -0.00000 -0.03123 D71 0.06481 -0.00000 0.00000 0.00000 0.00000 0.06481 D72 -3.12964 0.00000 0.00000 0.00000 0.00000 -3.12963 D73 -3.07518 -0.00000 0.00000 0.00000 0.00000 -3.07518 D74 0.01356 -0.00000 0.00000 0.00000 0.00000 0.01356 D75 0.00378 0.00000 0.00000 -0.00000 -0.00000 0.00378 D76 3.13672 -0.00000 0.00000 -0.00000 -0.00000 3.13672 D77 -3.13170 0.00000 0.00000 -0.00000 -0.00000 -3.13170 D78 0.00125 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D79 -3.09278 -0.00000 0.00000 -0.00003 -0.00003 -3.09281 D80 0.04896 -0.00000 0.00000 -0.00003 -0.00003 0.04893 D81 0.05795 -0.00000 0.00000 -0.00003 -0.00003 0.05792 D82 -3.08350 -0.00000 0.00000 -0.00003 -0.00003 -3.08353 D83 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D84 0.00632 0.00000 0.00000 -0.00000 -0.00000 0.00631 D85 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D86 -3.13542 -0.00000 0.00000 -0.00000 -0.00000 -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 3.13687 0.00000 0.00000 0.00000 0.00000 3.13687 D94 -0.00337 0.00000 0.00000 0.00000 0.00000 -0.00337 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 3.13938 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 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.142064D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176699 5.334114 7.729667 2 9 0 -0.350242 7.448840 1.367161 3 9 0 2.902098 10.173458 4.808731 4 8 0 2.670621 5.922651 5.014239 5 1 0 1.722403 5.726677 4.969566 6 7 0 5.256574 6.050119 1.667674 7 7 0 4.960322 8.130422 2.528368 8 7 0 4.756779 7.180522 3.485719 9 7 0 1.853444 7.720869 8.754257 10 7 0 -0.050929 9.151665 15.999474 11 6 0 5.256018 7.399787 1.464387 12 6 0 4.935178 5.952681 2.948981 13 6 0 4.376924 7.547805 4.835837 14 6 0 2.858122 7.325573 5.114051 15 6 0 1.977219 8.111072 4.077692 16 6 0 1.169405 7.414355 3.168657 17 6 0 0.428544 8.136943 2.240722 18 6 0 0.421759 9.535098 2.219576 19 6 0 1.247666 10.223554 3.098383 20 6 0 2.010415 9.506295 3.983880 21 6 0 2.502285 7.840481 6.461922 22 6 0 2.169719 7.117855 7.592157 23 6 0 1.760468 5.492726 9.363433 24 6 0 1.630346 6.842886 9.744713 25 6 0 1.271651 7.317442 11.095043 26 6 0 1.089192 6.424426 12.164648 27 6 0 0.749169 6.891364 13.427708 28 6 0 0.586031 8.270405 13.641430 29 6 0 0.767995 9.172696 12.578733 30 6 0 1.107502 8.695580 11.320540 31 6 0 0.234671 8.756465 14.942662 32 1 0 5.485473 7.855358 0.510734 33 1 0 4.821724 5.044089 3.521130 34 1 0 1.137526 6.332837 3.132677 35 1 0 -0.267758 10.037155 1.541540 36 1 0 2.501602 8.917421 6.586178 37 1 0 1.622200 4.614116 9.977535 38 1 0 1.214177 5.357037 12.023976 39 1 0 0.610918 6.195767 14.247443 40 1 0 0.642447 10.236712 12.744397 41 1 0 1.248257 9.386070 10.497900 42 1 0 4.628705 8.596357 4.973003 43 1 0 4.941682 6.938255 5.544474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165122 0.000000 3 F 5.698888 5.463118 0.000000 4 O 2.822036 4.975544 4.262062 0.000000 5 H 2.824650 4.498780 4.603413 0.969288 0.000000 6 N 6.837108 5.786459 5.693129 4.231181 4.847418 7 N 6.528507 5.478598 3.689219 4.036897 4.713974 8 N 5.298786 5.535516 3.761364 2.875876 3.677350 9 N 2.617419 7.713586 4.762567 4.229552 4.279937 10 N 9.376872 14.734102 11.618828 11.768974 11.684782 11 C 7.280312 5.607317 4.941541 4.633320 5.250905 12 C 5.553989 5.716319 5.040540 3.065030 3.802073 13 C 4.256251 5.864094 3.011628 2.363138 3.221936 14 C 3.357334 4.934367 2.864543 1.418911 1.966520 15 C 4.592191 3.633538 2.375553 2.479337 2.558459 16 C 5.113204 2.357096 3.647563 2.808025 2.529296 17 C 6.406280 1.357608 4.106158 4.197903 3.863942 18 C 7.147670 2.382240 3.641883 5.090903 4.874238 19 C 6.798421 3.639983 2.380114 4.918646 4.893732 20 C 5.609426 4.080813 1.385851 3.786821 3.916636 21 C 2.827554 5.852083 2.887156 2.408774 2.702500 22 C 1.789047 6.723862 4.197684 2.885321 3.002241 23 C 1.693398 8.498343 6.630074 4.464158 4.400256 24 C 2.575909 8.629790 6.088840 4.930151 4.904735 25 C 4.009796 9.863036 7.094569 6.393649 6.344697 26 C 4.694732 10.941075 8.452892 7.340371 7.256516 27 C 6.077050 12.123376 9.470692 8.684287 8.593244 28 C 6.789769 12.337311 9.327505 9.180734 9.108409 29 C 6.342917 11.398310 8.119659 8.450110 8.407459 30 C 5.033587 10.136524 6.914359 7.064128 7.037568 31 C 8.216523 13.650869 10.574478 10.608390 10.528799 32 H 8.331726 5.912216 5.524508 5.651576 6.210730 33 H 4.979162 6.096854 5.626127 2.761972 3.488507 34 H 4.817639 2.564363 4.546784 2.461485 2.020810 35 H 8.147814 2.595493 4.554239 6.133746 5.855965 36 H 3.775344 6.126000 2.212995 3.386474 3.660797 37 H 2.424618 9.277107 7.698114 5.238870 5.131041 38 H 4.400916 10.972272 8.837802 7.181752 7.082346 39 H 6.758366 12.976735 10.495752 9.464091 9.355984 40 H 7.178921 11.755813 8.251352 9.081847 9.052884 41 H 4.994343 9.469870 5.976773 6.639949 6.646687 42 H 4.924811 6.253702 2.344228 3.314286 4.084319 43 H 3.872141 6.761294 3.894580 2.543682 3.487434 6 7 8 9 10 6 N 0.000000 7 N 2.270731 0.000000 8 N 2.198384 1.363913 0.000000 9 N 8.036937 6.970088 6.039770 0.000000 10 N 15.594539 14.409242 13.549668 7.626727 0.000000 11 C 1.364892 1.324130 2.093586 8.051262 15.572460 12 C 1.324589 2.218130 1.351854 6.806233 14.332136 13 C 3.613046 2.450348 1.449829 4.663896 12.116313 14 C 4.388265 3.428233 2.505474 3.796938 11.414448 15 C 4.561785 3.361500 2.990369 4.694448 12.137755 16 C 4.562788 3.910725 3.608941 5.635671 13.005280 17 C 5.290849 4.540902 4.604169 6.680539 13.804449 18 C 5.985408 4.760990 5.093088 6.931321 13.793334 19 C 5.961193 4.299992 4.660895 6.214444 13.010513 20 C 5.277074 3.565598 3.633166 5.095967 12.196286 21 C 5.811739 4.647456 3.791578 2.385394 9.960071 22 C 6.765222 5.869814 4.853827 1.346898 8.930321 23 C 8.471018 7.994662 6.809850 2.311787 7.791407 24 C 8.889126 8.051218 7.004540 1.342247 6.875986 25 C 10.313147 9.362433 8.370584 2.445509 5.400651 26 C 11.300161 10.523971 9.452338 3.727682 4.841858 27 C 12.622313 11.750093 10.723231 4.873257 3.516119 28 C 13.042793 11.943791 11.032744 5.078659 2.596673 29 C 12.204468 10.939460 10.127293 4.232330 3.517463 30 C 10.834716 9.615920 8.774795 2.844696 4.841735 31 C 14.448844 13.298060 12.417511 6.479910 1.163874 32 H 2.156338 2.102925 3.136389 9.009185 16.499492 33 H 2.153251 3.245033 2.137714 6.584942 14.011566 34 H 4.380949 4.267350 3.733926 5.834496 13.225456 35 H 6.814000 5.651750 6.098044 7.866890 14.486647 36 H 6.324790 4.809417 4.208977 2.559768 9.756045 37 H 9.182840 8.888057 7.652169 3.346908 7.723500 38 H 11.138866 10.577894 9.422153 4.085024 5.639527 39 H 13.410962 12.648988 11.574653 5.834800 3.499284 40 H 12.708717 11.289275 10.582586 4.870029 3.500518 41 H 10.255147 8.880850 8.145234 2.485846 5.657751 42 H 4.219329 2.510638 2.057426 4.771419 11.991264 43 H 3.989676 3.243224 2.081190 4.522435 11.795439 11 12 13 14 15 11 C 0.000000 12 C 2.097873 0.000000 13 C 3.487318 2.533040 0.000000 14 C 4.367546 3.299473 1.559984 0.000000 15 C 4.252742 3.831731 2.578884 1.570682 0.000000 16 C 4.427770 4.045465 3.617385 2.577636 1.401543 17 C 4.944754 5.057902 4.761451 3.849311 2.402815 18 C 5.338532 5.808329 5.141740 4.381308 2.810676 19 C 5.168219 5.644503 4.468852 3.880050 2.440056 20 C 4.617268 4.717353 3.187771 2.598354 1.398767 21 C 5.722989 4.671564 2.498816 1.486104 2.456311 22 C 6.866898 5.528515 3.557234 2.580320 3.657185 23 C 8.845941 7.171857 5.618569 4.756197 5.902692 24 C 9.056458 7.608965 5.669009 4.814919 5.817537 25 C 10.422644 9.035615 6.990955 6.187828 7.097245 26 C 11.524294 9.997134 8.110650 7.324759 8.308564 27 C 12.794187 11.322876 9.349426 8.587963 9.508869 28 C 13.070850 11.773503 9.614130 8.875319 9.665706 29 C 12.116693 10.975702 8.695809 7.968812 8.651992 30 C 10.771862 9.605082 7.352407 6.592578 7.318258 31 C 14.447089 13.183488 10.989406 10.272854 11.022730 32 H 1.081503 3.141346 4.475487 5.326742 5.009634 33 H 3.157232 1.079707 2.862673 3.405628 4.219876 34 H 4.569852 3.821050 3.856242 2.805677 2.181802 35 H 6.121581 6.762717 6.214686 5.466867 3.896380 36 H 6.010222 5.285942 2.907985 2.197327 2.686574 37 H 9.666348 7.884678 6.529326 5.703768 6.867524 38 H 11.489745 9.826301 8.153023 7.370532 8.444547 39 H 13.654052 12.100147 10.226883 9.473395 10.438343 40 H 12.512865 11.520878 9.149965 8.462040 9.022845 41 H 10.080268 9.075666 6.725082 5.985243 6.586051 42 H 3.759745 3.343593 1.087046 2.183976 2.840327 43 H 4.118121 2.776325 1.092093 2.162522 3.509272 16 17 18 19 20 16 C 0.000000 17 C 1.389990 0.000000 18 C 2.440754 1.398331 0.000000 19 C 2.811168 2.400102 1.388668 0.000000 20 C 2.397519 2.723241 2.374327 1.371260 0.000000 21 C 3.578232 4.712411 5.019743 4.308886 3.026146 22 C 4.544876 5.719099 6.145166 5.539816 4.330091 23 C 6.512854 7.713554 8.316707 7.867310 6.716457 24 C 6.616914 7.709007 8.083092 7.466530 6.358096 25 C 7.927638 8.932045 9.187722 8.508387 7.476997 26 C 9.050649 10.092249 10.441562 9.831361 8.790423 27 C 10.280965 11.260680 11.520362 10.864941 9.880004 28 C 10.523883 11.402577 11.492832 10.742830 9.839947 29 C 9.581358 10.395311 10.371276 9.550468 8.690592 30 C 8.252185 9.122289 9.165292 8.364103 7.436335 31 C 11.887059 12.718517 12.748262 11.977707 11.127012 32 H 5.087974 5.352072 5.602042 5.501208 5.183085 33 H 4.368275 5.523153 6.420506 6.307096 5.294231 34 H 1.082586 2.133785 3.405958 3.892428 3.399606 35 H 3.404706 2.141144 1.089599 2.180599 3.381850 36 H 3.964014 4.877469 4.875909 3.929765 2.712930 37 H 7.376122 8.584486 9.265153 8.884189 7.746484 38 H 9.091273 10.200841 10.686926 10.166136 9.082592 39 H 11.159586 12.163995 12.484250 11.871397 10.874691 40 H 9.996908 10.713635 10.550489 9.664991 8.896712 41 H 7.590235 8.391259 8.320815 7.446760 6.559557 42 H 4.076707 5.031676 5.114781 4.194448 2.943092 43 H 4.483442 5.720144 6.182899 5.515642 4.197929 21 22 23 24 25 21 C 0.000000 22 C 1.382107 0.000000 23 C 3.805393 2.438432 0.000000 24 C 3.540084 2.236074 1.408985 0.000000 25 C 4.822224 3.621681 2.562617 1.475553 0.000000 26 C 6.043438 4.749322 3.027455 2.514765 1.405285 27 C 7.245441 6.010234 4.415568 3.787252 2.428138 28 C 7.443265 6.358470 5.234124 4.279346 2.803978 29 C 6.495995 5.572535 4.986516 3.768731 2.428368 30 C 5.126674 4.185494 3.809843 2.487784 1.406078 31 C 8.826328 7.775562 6.641374 5.712124 4.236777 32 H 6.657046 7.853960 9.890803 10.057508 11.404967 33 H 4.674169 5.282698 6.610981 7.221742 8.668063 34 H 3.901209 4.644205 6.317924 6.649966 8.024134 35 H 6.058768 7.146577 9.270789 9.005453 10.051668 36 H 1.084085 2.088200 4.471125 3.878031 4.939896 37 H 4.852166 3.501216 1.080831 2.240913 2.946130 38 H 6.226007 4.863595 2.719437 2.752451 2.170117 39 H 8.179040 6.897313 5.066486 4.661821 3.410622 40 H 6.976418 6.213324 5.931803 4.635957 3.411509 41 H 4.500061 3.799635 4.087481 2.679750 2.153218 42 H 2.703680 3.884913 6.093864 5.902036 7.098226 43 H 2.757967 3.450948 5.176305 5.349398 6.664964 26 27 28 29 30 26 C 0.000000 27 C 1.388872 0.000000 28 C 2.416959 1.405006 0.000000 29 C 2.797789 2.434253 1.405903 0.000000 30 C 2.423013 2.797097 2.416451 1.387788 0.000000 31 C 3.726388 2.457315 1.432799 2.458829 3.726299 32 H 12.537487 13.791667 14.021126 13.024077 11.692926 33 H 9.515647 10.869150 11.435501 10.747944 9.378679 34 H 9.032565 10.317482 10.700103 9.870630 8.522004 35 H 11.302369 12.337387 12.257964 11.119339 9.965942 36 H 6.271304 7.347275 7.339251 6.243498 4.940335 37 H 2.888734 4.225131 5.278846 5.317570 4.327461 38 H 1.083849 2.130928 3.390934 3.881505 3.413512 39 H 2.149200 1.083944 2.161480 3.416339 3.881033 40 H 3.881908 3.416087 2.161993 1.084129 2.149123 41 H 3.402159 3.880260 3.400740 2.146171 1.083201 42 H 8.304529 9.457264 9.570323 8.548941 7.259473 43 H 7.676745 8.928872 9.290157 8.478986 7.152068 31 32 33 34 35 31 C 0.000000 32 H 15.383870 0.000000 33 H 12.855901 4.172084 0.000000 34 H 12.089866 5.300689 3.922382 0.000000 35 H 13.471550 6.238787 7.399480 4.269486 0.000000 36 H 8.660006 6.851459 5.457123 4.524097 5.862723 37 H 6.613379 10.726176 7.218517 7.073966 10.205258 38 H 4.586313 12.531573 9.241793 8.945013 11.575020 39 H 2.679938 14.670129 11.580632 11.128078 13.302943 40 H 2.681376 13.371173 11.379734 10.386072 11.241543 41 H 4.602138 10.956302 8.960903 7.973770 9.107062 42 H 10.896204 4.603800 3.842369 4.549577 6.150299 43 H 10.667136 5.145417 2.774198 4.544767 7.263946 36 37 38 39 40 36 H 0.000000 37 H 5.549151 0.000000 38 H 6.625967 2.215025 0.000000 39 H 8.347278 4.664378 2.451773 0.000000 40 H 6.566631 6.342635 4.965592 4.311540 0.000000 41 H 4.134255 4.814785 4.308500 4.964202 2.477367 42 H 2.688863 7.067012 8.477524 10.388488 8.886821 43 H 3.310021 6.006049 7.640583 9.749281 9.011222 41 42 43 41 H 0.000000 42 H 6.524995 0.000000 43 H 6.646022 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): 0.3099657 0.0578090 0.0546211 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 2787.7256648067 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-59935.chk" B after Tr= 0.000028 -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 3.11D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 2322 2144. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3020 857. Error on total polarization charges = 0.01041 SCF Done: E(RB3LYP) = -1754.75209946 A.U. after 5 cycles NFock= 5 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 -0.000001073 -0.000000194 -0.000000440 2 9 -0.000000594 0.000002356 0.000000230 3 9 0.000001078 -0.000000012 0.000000380 4 8 -0.000001031 0.000000067 -0.000000380 5 1 -0.000001128 0.000000604 -0.000000309 6 7 -0.000001324 -0.000000635 -0.000000545 7 7 -0.000000120 -0.000000584 -0.000000199 8 7 -0.000000565 -0.000000732 -0.000000331 9 7 0.000000251 -0.000000226 0.000000043 10 7 0.000001678 -0.000000592 0.000000531 11 6 -0.000000631 -0.000000463 -0.000000345 12 6 -0.000001184 -0.000000672 -0.000000587 13 6 -0.000000251 -0.000000719 -0.000000210 14 6 -0.000000291 -0.000000014 -0.000000069 15 6 -0.000000003 0.000000685 0.000000134 16 6 -0.000000474 0.000001232 0.000000039 17 6 -0.000000211 0.000001693 0.000000240 18 6 0.000000524 0.000001767 0.000000522 19 6 0.000001036 0.000001236 0.000000657 20 6 0.000000712 0.000000662 0.000000394 21 6 0.000000077 -0.000000095 0.000000003 22 6 -0.000000178 -0.000000071 -0.000000085 23 6 -0.000000827 -0.000000241 -0.000000345 24 6 -0.000000122 -0.000000257 -0.000000070 25 6 0.000000276 -0.000000353 0.000000025 26 6 -0.000000077 -0.000000457 -0.000000135 27 6 0.000000280 -0.000000497 0.000000014 28 6 0.000000999 -0.000000448 0.000000290 29 6 0.000001351 -0.000000380 0.000000451 30 6 0.000000987 -0.000000297 0.000000328 31 6 0.000001388 -0.000000564 0.000000371 32 1 -0.000000482 -0.000000479 -0.000000284 33 1 -0.000001631 -0.000000692 -0.000000747 34 1 -0.000001008 0.000001238 -0.000000138 35 1 0.000000710 0.000002269 0.000000689 36 1 0.000000654 -0.000000119 0.000000212 37 1 -0.000001218 -0.000000316 -0.000000508 38 1 -0.000000633 -0.000000493 -0.000000333 39 1 0.000000008 -0.000000610 -0.000000113 40 1 0.000001917 -0.000000343 0.000000646 41 1 0.000001264 -0.000000214 0.000000422 42 1 0.000000333 -0.000000884 -0.000000048 43 1 -0.000000468 -0.000001158 -0.000000399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002356 RMS 0.000000734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000015 Search for a local minimum. Step number 52 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 52 DE= 2.73D-12 DEPred=-1.14D-12 R=-2.39D+00 Trust test=-2.39D+00 RLast= 6.06D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00038 0.00289 0.00352 0.00649 0.00920 Eigenvalues --- 0.01184 0.01468 0.01512 0.01601 0.01734 Eigenvalues --- 0.01758 0.01791 0.01953 0.02008 0.02016 Eigenvalues --- 0.02019 0.02075 0.02083 0.02088 0.02128 Eigenvalues --- 0.02132 0.02152 0.02159 0.02167 0.02248 Eigenvalues --- 0.02312 0.02326 0.02413 0.02432 0.02440 Eigenvalues --- 0.02578 0.03908 0.04338 0.04755 0.05156 Eigenvalues --- 0.05467 0.06471 0.06703 0.07138 0.07460 Eigenvalues --- 0.07795 0.08263 0.09416 0.11722 0.12852 Eigenvalues --- 0.14392 0.15283 0.15803 0.15958 0.15987 Eigenvalues --- 0.16000 0.16005 0.16008 0.16050 0.16130 Eigenvalues --- 0.16274 0.17503 0.18858 0.19656 0.22029 Eigenvalues --- 0.22482 0.22916 0.23079 0.23211 0.23792 Eigenvalues --- 0.23954 0.24171 0.24348 0.24668 0.24954 Eigenvalues --- 0.25010 0.25112 0.25352 0.25760 0.25938 Eigenvalues --- 0.26620 0.28470 0.31156 0.33267 0.34163 Eigenvalues --- 0.34416 0.34672 0.34987 0.35041 0.35292 Eigenvalues --- 0.35387 0.35411 0.35491 0.35567 0.35729 Eigenvalues --- 0.35945 0.36053 0.36314 0.36675 0.38376 Eigenvalues --- 0.39407 0.39752 0.40517 0.41469 0.41920 Eigenvalues --- 0.42408 0.42650 0.44292 0.44837 0.45001 Eigenvalues --- 0.45500 0.45914 0.46138 0.46232 0.47742 Eigenvalues --- 0.48161 0.49330 0.50541 0.50667 0.51282 Eigenvalues --- 0.52199 0.52957 0.53587 0.54491 0.55822 Eigenvalues --- 0.58943 0.65524 1.25705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-2.81120945D-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= 3.78478337D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004798 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 3.38081 0.00000 0.00000 0.00000 0.00000 3.38081 R2 3.20006 0.00000 0.00000 -0.00000 -0.00000 3.20006 R3 2.56551 -0.00000 0.00000 -0.00000 -0.00000 2.56551 R4 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R5 1.83169 -0.00000 0.00000 -0.00000 -0.00000 1.83169 R6 2.68135 0.00000 0.00000 0.00000 0.00000 2.68135 R7 2.57927 0.00000 0.00000 0.00000 0.00000 2.57927 R8 2.50311 -0.00000 0.00000 -0.00000 -0.00000 2.50311 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 2.55463 -0.00000 0.00000 0.00000 0.00000 2.55463 R12 2.73978 0.00000 0.00000 -0.00000 -0.00000 2.73978 R13 2.54527 -0.00000 0.00000 0.00000 0.00000 2.54527 R14 2.53648 0.00000 0.00000 -0.00000 -0.00000 2.53648 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 0.00000 0.00000 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 2.96816 0.00000 0.00000 -0.00000 -0.00000 2.96816 R22 2.80833 -0.00000 0.00000 0.00000 0.00000 2.80833 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 2.62670 R26 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 R27 2.64246 0.00000 0.00000 0.00000 0.00000 2.64246 R28 2.62420 0.00000 0.00000 0.00000 0.00000 2.62420 R29 2.05904 0.00000 0.00000 0.00000 0.00000 2.05904 R30 2.59130 -0.00000 0.00000 -0.00000 -0.00000 2.59130 R31 2.61180 0.00000 0.00000 -0.00000 -0.00000 2.61180 R32 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R33 2.66260 -0.00000 0.00000 -0.00000 -0.00000 2.66260 R34 2.04247 0.00000 0.00000 -0.00000 -0.00000 2.04247 R35 2.78839 -0.00000 0.00000 -0.00000 -0.00000 2.78839 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 1.90966 -0.00000 0.00000 -0.00000 -0.00000 1.90966 A3 1.78924 0.00000 0.00000 0.00000 0.00000 1.78924 A4 1.78549 -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 2.11333 A7 2.25802 -0.00000 0.00000 -0.00000 -0.00000 2.25802 A8 1.96367 0.00000 0.00000 -0.00000 -0.00000 1.96367 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 2.12174 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 -0.00000 -0.00000 2.14130 A15 1.96608 0.00000 0.00000 0.00000 0.00000 1.96608 A16 1.87672 0.00000 0.00000 0.00000 0.00000 1.87672 A17 1.90432 -0.00000 0.00000 -0.00000 -0.00000 1.90431 A18 1.91815 0.00000 0.00000 0.00000 0.00000 1.91815 A19 1.88414 -0.00000 0.00000 -0.00000 -0.00000 1.88414 A20 1.91424 0.00000 0.00000 -0.00000 -0.00000 1.91424 A21 1.83067 -0.00000 0.00000 -0.00000 -0.00000 1.83067 A22 1.95405 0.00000 0.00000 0.00000 0.00000 1.95405 A23 1.95491 0.00000 0.00000 -0.00000 -0.00000 1.95491 A24 1.93598 -0.00000 0.00000 -0.00000 -0.00000 1.93598 A25 1.92359 0.00000 0.00000 -0.00000 -0.00000 1.92359 A26 1.86594 -0.00000 0.00000 0.00000 0.00000 1.86594 A27 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A28 2.12913 -0.00000 0.00000 -0.00000 -0.00000 2.12913 A29 2.05559 0.00000 0.00000 -0.00000 -0.00000 2.05559 A30 2.07348 0.00000 0.00000 0.00000 0.00000 2.07348 A31 2.13548 -0.00000 0.00000 -0.00000 -0.00000 2.13548 A32 2.07311 -0.00000 0.00000 0.00000 0.00000 2.07311 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 2.07516 0.00000 0.00000 0.00000 0.00000 2.07516 A37 2.06371 -0.00000 0.00000 -0.00000 -0.00000 2.06371 A38 2.14330 -0.00000 0.00000 0.00000 0.00000 2.14330 A39 2.07164 -0.00000 0.00000 -0.00000 -0.00000 2.07164 A40 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 A41 2.08339 -0.00000 0.00000 -0.00000 -0.00000 2.08339 A42 2.15538 0.00000 0.00000 0.00000 0.00000 2.15538 A43 2.23719 0.00000 0.00000 -0.00000 -0.00000 2.23719 A44 2.03567 -0.00000 0.00000 0.00000 0.00000 2.03567 A45 2.01033 0.00000 0.00000 0.00000 0.00000 2.01033 A46 1.96165 -0.00000 0.00000 0.00000 0.00000 1.96165 A47 2.19347 -0.00000 0.00000 -0.00000 -0.00000 2.19347 A48 2.12702 0.00000 0.00000 0.00000 0.00000 2.12702 A49 1.95361 0.00000 0.00000 0.00000 0.00000 1.95361 A50 2.09841 -0.00000 0.00000 0.00000 0.00000 2.09841 A51 2.23115 0.00000 0.00000 -0.00000 -0.00000 2.23115 A52 1.99519 -0.00000 0.00000 0.00000 0.00000 1.99520 A53 2.10055 0.00000 0.00000 0.00000 0.00000 2.10055 A54 2.18741 -0.00000 0.00000 -0.00000 -0.00000 2.18741 A55 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A56 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A57 2.07787 0.00000 0.00000 0.00000 0.00000 2.07787 A58 2.10636 -0.00000 0.00000 -0.00000 -0.00000 2.10636 A59 2.10838 0.00000 0.00000 -0.00000 -0.00000 2.10838 A60 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 A61 2.09064 0.00000 0.00000 -0.00000 -0.00000 2.09064 A62 2.09812 -0.00000 0.00000 0.00000 0.00000 2.09812 A63 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A64 2.09430 -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 2.09014 0.00000 0.00000 -0.00000 -0.00000 2.09014 A68 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A69 2.09935 -0.00000 0.00000 0.00000 0.00000 2.09935 A70 2.10705 0.00000 0.00000 -0.00000 -0.00000 2.10705 A71 2.08039 -0.00000 0.00000 0.00000 0.00000 2.08039 A72 2.09575 0.00000 0.00000 0.00000 0.00000 2.09575 A73 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 A74 3.14138 0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00681 -0.00000 0.00000 -0.00000 -0.00000 -0.00681 D2 3.08624 -0.00000 0.00000 -0.00000 -0.00000 3.08624 D3 0.00170 0.00000 0.00000 -0.00000 -0.00000 0.00169 D4 3.13770 0.00000 0.00000 -0.00001 -0.00001 3.13769 D5 -2.91227 0.00000 0.00000 -0.00000 -0.00000 -2.91227 D6 -0.81136 -0.00000 0.00000 -0.00000 -0.00000 -0.81136 D7 1.28448 -0.00000 0.00000 -0.00000 -0.00000 1.28448 D8 0.00206 -0.00000 0.00000 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0.00000 0.01026 D27 -3.08491 0.00000 0.00000 0.00001 0.00001 -3.08490 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 1.13028 -0.00000 0.00000 -0.00000 -0.00000 1.13028 D31 -0.98258 -0.00000 0.00000 -0.00000 -0.00000 -0.98258 D32 -3.04563 -0.00000 0.00000 -0.00000 -0.00000 -3.04564 D33 -3.06066 0.00000 0.00000 -0.00000 -0.00000 -3.06067 D34 1.10966 -0.00000 0.00000 -0.00000 -0.00000 1.10966 D35 -0.95340 0.00000 0.00000 -0.00000 -0.00000 -0.95340 D36 -0.97347 0.00000 0.00000 -0.00000 -0.00000 -0.97347 D37 -3.08633 -0.00000 0.00000 -0.00000 -0.00000 -3.08633 D38 1.13380 0.00000 0.00000 -0.00000 -0.00000 1.13380 D39 -0.03738 0.00000 0.00000 -0.00000 -0.00000 -0.03738 D40 -3.12847 0.00000 0.00000 -0.00000 -0.00000 -3.12847 D41 2.00105 -0.00000 0.00000 -0.00000 -0.00000 2.00105 D42 -1.09004 -0.00000 0.00000 -0.00000 -0.00000 -1.09004 D43 -2.18443 -0.00000 0.00000 -0.00000 -0.00000 -2.18443 D44 1.00766 0.00000 0.00000 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D63 -3.11542 0.00000 0.00000 -0.00000 -0.00000 -3.11542 D64 0.07331 0.00000 0.00000 -0.00000 -0.00000 0.07331 D65 0.07329 0.00000 0.00000 -0.00000 -0.00000 0.07329 D66 -3.02116 -0.00000 0.00000 -0.00000 -0.00000 -3.02116 D67 -0.03429 -0.00000 0.00000 0.00000 0.00000 -0.03429 D68 3.05789 -0.00000 0.00000 0.00000 0.00000 3.05789 D69 3.07057 -0.00000 0.00000 0.00000 0.00000 3.07057 D70 -0.03123 -0.00000 0.00000 0.00000 0.00000 -0.03123 D71 0.06481 0.00000 0.00000 -0.00000 -0.00000 0.06480 D72 -3.12963 -0.00000 0.00000 -0.00001 -0.00001 -3.12964 D73 -3.07518 0.00000 0.00000 -0.00000 -0.00000 -3.07518 D74 0.01356 0.00000 0.00000 -0.00000 -0.00000 0.01356 D75 0.00378 -0.00000 0.00000 0.00000 0.00000 0.00378 D76 3.13672 -0.00000 0.00000 -0.00000 -0.00000 3.13672 D77 -3.13170 -0.00000 0.00000 0.00001 0.00001 -3.13169 D78 0.00124 0.00000 0.00000 0.00001 0.00001 0.00125 D79 -3.09281 0.00000 0.00000 0.00007 0.00007 -3.09273 D80 0.04893 0.00000 0.00000 0.00007 0.00007 0.04900 D81 0.05792 0.00000 0.00000 0.00008 0.00008 0.05799 D82 -3.08353 0.00000 0.00000 0.00007 0.00007 -3.08346 D83 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D84 0.00631 0.00000 0.00000 0.00001 0.00001 0.00632 D85 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D86 -3.13542 0.00000 0.00000 0.00001 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 3.13687 -0.00000 0.00000 -0.00001 -0.00001 3.13687 D94 -0.00337 -0.00000 0.00000 -0.00000 -0.00000 -0.00337 D95 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D96 3.14108 -0.00000 0.00000 0.00000 0.00000 3.14108 D97 3.13938 -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 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00028 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000299 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-4.674444D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176668 5.334117 7.729660 2 9 0 -0.350229 7.448875 1.367138 3 9 0 2.902112 10.173459 4.808734 4 8 0 2.670597 5.922655 5.014234 5 1 0 1.722377 5.726689 4.969557 6 7 0 5.256574 6.050094 1.667690 7 7 0 4.960333 8.130401 2.528377 8 7 0 4.756775 7.180505 3.485729 9 7 0 1.853432 7.720873 8.754256 10 7 0 -0.050907 9.151653 15.999485 11 6 0 5.256030 7.399761 1.464400 12 6 0 4.935169 5.952661 2.948995 13 6 0 4.376916 7.547793 4.835844 14 6 0 2.858109 7.325574 5.114049 15 6 0 1.977220 8.111083 4.077686 16 6 0 1.169406 7.414374 3.168644 17 6 0 0.428558 8.136970 2.240705 18 6 0 0.421785 9.535125 2.219560 19 6 0 1.247693 10.223573 3.098374 20 6 0 2.010429 9.506305 3.983876 21 6 0 2.502271 7.840484 6.461919 22 6 0 2.169701 7.117858 7.592153 23 6 0 1.760445 5.492729 9.363428 24 6 0 1.630334 6.842889 9.744710 25 6 0 1.271648 7.317443 11.095044 26 6 0 1.089276 6.424430 12.164667 27 6 0 0.749259 6.891366 13.427729 28 6 0 0.586041 8.270399 13.641435 29 6 0 0.767920 9.172687 12.578721 30 6 0 1.107421 8.695574 11.320525 31 6 0 0.234688 8.756456 14.942670 32 1 0 5.485496 7.855328 0.510747 33 1 0 4.821704 5.044071 3.521145 34 1 0 1.137517 6.332856 3.132663 35 1 0 -0.267722 10.037188 1.541521 36 1 0 2.501594 8.917424 6.586177 37 1 0 1.622167 4.614120 9.977528 38 1 0 1.214329 5.357048 12.024007 39 1 0 0.611077 6.195771 14.247478 40 1 0 0.642310 10.236697 12.744373 41 1 0 1.248111 9.386060 10.497871 42 1 0 4.628704 8.596343 4.973009 43 1 0 4.941664 6.938240 5.544485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165130 0.000000 3 F 5.698888 5.463118 0.000000 4 O 2.822035 4.975544 4.262062 0.000000 5 H 2.824653 4.498782 4.603413 0.969288 0.000000 6 N 6.837099 5.786463 5.693136 4.231179 4.847418 7 N 6.528502 5.478596 3.689226 4.036894 4.713973 8 N 5.298778 5.535516 3.761369 2.875875 3.677349 9 N 2.617419 7.713599 4.762568 4.229552 4.279940 10 N 9.376870 14.734131 11.618835 11.768974 11.684786 11 C 7.280305 5.607317 4.941549 4.633317 5.250904 12 C 5.553979 5.716323 5.040545 3.065028 3.802073 13 C 4.256245 5.864094 3.011628 2.363138 3.221936 14 C 3.357333 4.934367 2.864542 1.418911 1.966520 15 C 4.592193 3.633538 2.375553 2.479337 2.558460 16 C 5.113210 2.357096 3.647563 2.808025 2.529298 17 C 6.406286 1.357608 4.106158 4.197904 3.863943 18 C 7.147677 2.382240 3.641883 5.090903 4.874239 19 C 6.798426 3.639983 2.380114 4.918646 4.893733 20 C 5.609429 4.080813 1.385851 3.786821 3.916637 21 C 2.827554 5.852085 2.887156 2.408774 2.702500 22 C 1.789048 6.723870 4.197684 2.885321 3.002243 23 C 1.693398 8.498358 6.630074 4.464157 4.400260 24 C 2.575908 8.629806 6.088841 4.930151 4.904739 25 C 4.009795 9.863057 7.094571 6.393648 6.344702 26 C 4.694730 10.941127 8.452890 7.340371 7.256533 27 C 6.077048 12.123429 9.470691 8.684287 8.593259 28 C 6.789767 12.337336 9.327510 9.180734 9.108414 29 C 6.342916 11.398306 8.119669 8.450110 8.407454 30 C 5.033587 10.136514 6.914368 7.064128 7.037560 31 C 8.216521 13.650896 10.574485 10.608390 10.528804 32 H 8.331720 5.912215 5.524517 5.651573 6.210729 33 H 4.979150 6.096861 5.626131 2.761971 3.488508 34 H 4.817645 2.564364 4.546784 2.461485 2.020812 35 H 8.147822 2.595493 4.554240 6.133746 5.855966 36 H 3.775344 6.126001 2.212994 3.386474 3.660796 37 H 2.424619 9.277122 7.698114 5.238870 5.131046 38 H 4.400913 10.972348 8.837793 7.181750 7.082373 39 H 6.758363 12.976807 10.495749 9.464091 9.356006 40 H 7.178920 11.755788 8.251368 9.081848 9.052872 41 H 4.994343 9.469829 5.976788 6.639949 6.646667 42 H 4.924807 6.253699 2.344227 3.314286 4.084319 43 H 3.872132 6.761294 3.894579 2.543684 3.487435 6 7 8 9 10 6 N 0.000000 7 N 2.270731 0.000000 8 N 2.198384 1.363913 0.000000 9 N 8.036933 6.970086 6.039766 0.000000 10 N 15.594530 14.409241 13.549661 7.626729 0.000000 11 C 1.364892 1.324130 2.093586 8.051260 15.572457 12 C 1.324589 2.218130 1.351854 6.806227 14.332125 13 C 3.613046 2.450348 1.449829 4.663891 12.116306 14 C 4.388265 3.428234 2.505475 3.796938 11.414449 15 C 4.561789 3.361502 2.990371 4.694454 12.137767 16 C 4.562792 3.910724 3.608941 5.635680 13.005298 17 C 5.290854 4.540902 4.604170 6.680550 13.804474 18 C 5.985415 4.760991 5.093089 6.931332 13.793361 19 C 5.961201 4.299996 4.660898 6.214453 13.010536 20 C 5.277080 3.565603 3.633169 5.095973 12.196300 21 C 5.811739 4.647458 3.791578 2.385395 9.960073 22 C 6.765218 5.869812 4.853823 1.346898 8.930322 23 C 8.471006 7.994655 6.809840 2.311787 7.791404 24 C 8.889116 8.051213 7.004532 1.342247 6.875985 25 C 10.313137 9.362428 8.370575 2.445510 5.400650 26 C 11.300133 10.523948 9.452310 3.727680 4.841858 27 C 12.622287 11.750073 10.723206 4.873257 3.516119 28 C 13.042784 11.943788 11.032736 5.078660 2.596673 29 C 12.204475 10.939474 10.127303 4.232333 3.517463 30 C 10.834725 9.615935 8.774808 2.844699 4.841735 31 C 14.448835 13.298058 12.417504 6.479911 1.163874 32 H 2.156338 2.102925 3.136389 9.009184 16.499491 33 H 2.153251 3.245033 2.137714 6.584933 14.011550 34 H 4.380951 4.267347 3.733925 5.834504 13.225471 35 H 6.814007 5.651751 6.098046 7.866903 14.486681 36 H 6.324793 4.809421 4.208979 2.559769 9.756050 37 H 9.182829 8.888050 7.652160 3.346908 7.723493 38 H 11.138821 10.577854 9.422107 4.085020 5.639528 39 H 13.410926 12.648958 11.574617 5.834798 3.499284 40 H 12.708736 11.289303 10.582609 4.870033 3.500517 41 H 10.255171 8.880884 8.145264 2.485852 5.657751 42 H 4.219329 2.510638 2.057426 4.771416 11.991259 43 H 3.989675 3.243223 2.081190 4.522424 11.795422 11 12 13 14 15 11 C 0.000000 12 C 2.097873 0.000000 13 C 3.487318 2.533040 0.000000 14 C 4.367547 3.299474 1.559985 0.000000 15 C 4.252745 3.831735 2.578883 1.570682 0.000000 16 C 4.427771 4.045469 3.617385 2.577636 1.401543 17 C 4.944757 5.057907 4.761450 3.849311 2.402816 18 C 5.338537 5.808335 5.141740 4.381308 2.810676 19 C 5.168225 5.644509 4.468852 3.880050 2.440056 20 C 4.617274 4.717359 3.187770 2.598354 1.398767 21 C 5.722990 4.671563 2.498816 1.486104 2.456312 22 C 6.866896 5.528510 3.557230 2.580320 3.657188 23 C 8.845933 7.171845 5.618560 4.756196 5.902697 24 C 9.056452 7.608954 5.669001 4.814918 5.817544 25 C 10.422638 9.035603 6.990947 6.187828 7.097254 26 C 11.524271 9.997103 8.110621 7.324755 8.308580 27 C 12.794166 11.322848 9.349400 8.587960 9.508886 28 C 13.070845 11.773492 9.614122 8.875320 9.665716 29 C 12.116705 10.975708 8.695820 7.968817 8.651995 30 C 10.771875 9.605090 7.352421 6.592583 7.318258 31 C 14.447086 13.183476 10.989398 10.272855 11.022741 32 H 1.081503 3.141346 4.475487 5.326743 5.009637 33 H 3.157232 1.079707 2.862672 3.405628 4.219880 34 H 4.569851 3.821052 3.856242 2.805677 2.181802 35 H 6.121586 6.762723 6.214685 5.466867 3.896380 36 H 6.010226 5.285943 2.907986 2.197327 2.686574 37 H 9.666339 7.884666 6.529318 5.703768 6.867529 38 H 11.489705 9.826253 8.152975 7.370524 8.444568 39 H 13.654020 12.100107 10.226845 9.473391 10.438364 40 H 12.512890 11.520896 9.149990 8.462047 9.022843 41 H 10.080298 9.075691 6.725117 5.985251 6.586042 42 H 3.759745 3.343593 1.087046 2.183976 2.840326 43 H 4.118121 2.776325 1.092093 2.162522 3.509272 16 17 18 19 20 16 C 0.000000 17 C 1.389990 0.000000 18 C 2.440754 1.398331 0.000000 19 C 2.811168 2.400103 1.388668 0.000000 20 C 2.397519 2.723241 2.374327 1.371259 0.000000 21 C 3.578234 4.712413 5.019745 4.308888 3.026147 22 C 4.544881 5.719106 6.145172 5.539821 4.330094 23 C 6.512863 7.713567 8.316719 7.867318 6.716462 24 C 6.616925 7.709021 8.083106 7.466540 6.358103 25 C 7.927651 8.932062 9.187741 8.508401 7.477006 26 C 9.050681 10.092292 10.441604 9.831391 8.790439 27 C 10.280996 11.260723 11.520406 10.864972 9.880021 28 C 10.523899 11.402599 11.492856 10.742850 9.839959 29 C 9.581357 10.395310 10.371277 9.550473 8.690598 30 C 8.252180 9.122282 9.165288 8.364104 7.436339 31 C 11.887076 12.718541 12.748289 11.977728 11.127026 32 H 5.087975 5.352074 5.602047 5.501216 5.183092 33 H 4.368281 5.523159 6.420512 6.307102 5.294235 34 H 1.082586 2.133785 3.405958 3.892428 3.399606 35 H 3.404706 2.141144 1.089599 2.180599 3.381850 36 H 3.964014 4.877470 4.875910 3.929766 2.712931 37 H 7.376132 8.584498 9.265165 8.884197 7.746489 38 H 9.091317 10.200902 10.686984 10.166174 9.082610 39 H 11.159627 12.164052 12.484307 11.871436 10.874711 40 H 9.996895 10.713617 10.550475 9.664986 8.896715 41 H 7.590211 8.391227 8.320785 7.446743 6.559552 42 H 4.076705 5.031674 5.114778 4.194445 2.943090 43 H 4.483442 5.720144 6.182899 5.515641 4.197928 21 22 23 24 25 21 C 0.000000 22 C 1.382107 0.000000 23 C 3.805392 2.438431 0.000000 24 C 3.540083 2.236074 1.408985 0.000000 25 C 4.822225 3.621681 2.562616 1.475553 0.000000 26 C 6.043434 4.749320 3.027454 2.514765 1.405285 27 C 7.245439 6.010232 4.415566 3.787251 2.428138 28 C 7.443267 6.358470 5.234121 4.279345 2.803978 29 C 6.496000 5.572537 4.986513 3.768731 2.428368 30 C 5.126680 4.185496 3.809841 2.487784 1.406078 31 C 8.826329 7.775563 6.641371 5.712124 4.236777 32 H 6.657048 7.853959 9.890795 10.057504 11.404962 33 H 4.674167 5.282691 6.610965 7.221728 8.668048 34 H 3.901210 4.644210 6.317934 6.649976 8.024146 35 H 6.058770 7.146585 9.270804 9.005470 10.051690 36 H 1.084085 2.088200 4.471125 3.878031 4.939898 37 H 4.852166 3.501216 1.080831 2.240912 2.946127 38 H 6.225999 4.863590 2.719436 2.752449 2.170117 39 H 8.179036 6.897311 5.066484 4.661820 3.410622 40 H 6.976426 6.213328 5.931800 4.635957 3.411509 41 H 4.500071 3.799640 4.087478 2.679751 2.153218 42 H 2.703681 3.884911 6.093858 5.902030 7.098219 43 H 2.757964 3.450940 5.176290 5.349382 6.664947 26 27 28 29 30 26 C 0.000000 27 C 1.388872 0.000000 28 C 2.416959 1.405006 0.000000 29 C 2.797789 2.434253 1.405903 0.000000 30 C 2.423014 2.797097 2.416451 1.387788 0.000000 31 C 3.726388 2.457314 1.432799 2.458829 3.726299 32 H 12.537466 13.791649 14.021124 13.024091 11.692940 33 H 9.515612 10.869117 11.435484 10.747945 9.378683 34 H 9.032597 10.317513 10.700117 9.870626 8.521997 35 H 11.302420 12.337439 12.257993 11.119340 9.965936 36 H 6.271301 7.347273 7.339255 6.243507 4.940344 37 H 2.888732 4.225127 5.278840 5.317563 4.327455 38 H 1.083849 2.130929 3.390934 3.881506 3.413513 39 H 2.149200 1.083944 2.161480 3.416339 3.881034 40 H 3.881908 3.416087 2.161993 1.084129 2.149123 41 H 3.402159 3.880260 3.400740 2.146171 1.083202 42 H 8.304498 9.457237 9.570317 8.548958 7.259493 43 H 7.676699 8.928829 9.290140 8.478996 7.152082 31 32 33 34 35 31 C 0.000000 32 H 15.383869 0.000000 33 H 12.855884 4.172084 0.000000 34 H 12.089881 5.300687 3.922387 0.000000 35 H 13.471582 6.238792 7.399486 4.269486 0.000000 36 H 8.660010 6.851464 5.457122 4.524097 5.862725 37 H 6.613372 10.726168 7.218502 7.073975 10.205272 38 H 4.586314 12.531536 9.241740 8.945060 11.575090 39 H 2.679938 14.670101 11.580588 11.128120 13.303012 40 H 2.681376 13.371199 11.379746 10.386057 11.241524 41 H 4.602138 10.956332 8.960923 7.973743 9.107027 42 H 10.896199 4.603800 3.842369 4.549575 6.150296 43 H 10.667119 5.145417 2.774197 4.544767 7.263946 36 37 38 39 40 36 H 0.000000 37 H 5.549152 0.000000 38 H 6.625958 2.215028 0.000000 39 H 8.347274 4.664375 2.451774 0.000000 40 H 6.566643 6.342627 4.965592 4.311540 0.000000 41 H 4.134271 4.814778 4.308500 4.964203 2.477367 42 H 2.688865 7.067006 8.477473 10.388448 8.886855 43 H 3.310019 6.006036 7.640510 9.749222 9.011251 41 42 43 41 H 0.000000 42 H 6.525041 0.000000 43 H 6.646066 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): 0.3099658 0.0578090 0.0546210 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 2787.7253778809 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-59935.chk" B after Tr= -0.000070 0.000039 -0.000022 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 3388 2762. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3400. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2928 230. Error on total polarization charges = 0.01041 SCF Done: E(RB3LYP) = -1754.75209946 A.U. after 6 cycles NFock= 6 Conv=0.18D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001065 -0.000000169 -0.000000434 2 9 -0.000000612 0.000002339 0.000000216 3 9 0.000001066 -0.000000009 0.000000385 4 8 -0.000001036 0.000000110 -0.000000348 5 1 -0.000001140 0.000000594 -0.000000309 6 7 -0.000001271 -0.000000587 -0.000000584 7 7 -0.000000182 -0.000000568 -0.000000192 8 7 -0.000000508 -0.000000670 -0.000000328 9 7 0.000000230 -0.000000186 0.000000097 10 7 0.000001686 -0.000000607 0.000000496 11 6 -0.000000629 -0.000000546 -0.000000322 12 6 -0.000001267 -0.000000662 -0.000000602 13 6 -0.000000201 -0.000000738 -0.000000211 14 6 -0.000000331 -0.000000039 -0.000000155 15 6 -0.000000018 0.000000657 0.000000097 16 6 -0.000000443 0.000001210 0.000000073 17 6 -0.000000178 0.000001792 0.000000283 18 6 0.000000535 0.000001776 0.000000553 19 6 0.000000965 0.000001185 0.000000577 20 6 0.000000754 0.000000655 0.000000423 21 6 0.000000099 -0.000000062 -0.000000000 22 6 -0.000000181 -0.000000175 -0.000000087 23 6 -0.000000835 -0.000000263 -0.000000368 24 6 -0.000000083 -0.000000250 -0.000000083 25 6 0.000000265 -0.000000342 0.000000023 26 6 -0.000000080 -0.000000450 -0.000000133 27 6 0.000000282 -0.000000580 -0.000000011 28 6 0.000001008 -0.000000477 0.000000263 29 6 0.000001376 -0.000000339 0.000000397 30 6 0.000001002 -0.000000315 0.000000305 31 6 0.000001361 -0.000000514 0.000000500 32 1 -0.000000489 -0.000000479 -0.000000268 33 1 -0.000001628 -0.000000713 -0.000000748 34 1 -0.000001011 0.000001239 -0.000000145 35 1 0.000000735 0.000002267 0.000000705 36 1 0.000000642 -0.000000097 0.000000225 37 1 -0.000001219 -0.000000307 -0.000000527 38 1 -0.000000653 -0.000000481 -0.000000320 39 1 0.000000000 -0.000000608 -0.000000105 40 1 0.000001923 -0.000000325 0.000000658 41 1 0.000001270 -0.000000216 0.000000439 42 1 0.000000321 -0.000000888 -0.000000043 43 1 -0.000000457 -0.000001164 -0.000000393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002339 RMS 0.000000735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000078 RMS 0.000000013 Search for a local minimum. Step number 53 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 53 DE= -1.32D-11 DEPred=-4.67D-12 R= 2.82D+00 Trust test= 2.82D+00 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00038 0.00291 0.00354 0.00644 0.00920 Eigenvalues --- 0.01185 0.01468 0.01512 0.01600 0.01734 Eigenvalues --- 0.01758 0.01791 0.01954 0.02010 0.02016 Eigenvalues --- 0.02019 0.02073 0.02083 0.02088 0.02128 Eigenvalues --- 0.02132 0.02152 0.02159 0.02167 0.02248 Eigenvalues --- 0.02309 0.02325 0.02413 0.02432 0.02442 Eigenvalues --- 0.02582 0.03902 0.04345 0.04757 0.05156 Eigenvalues --- 0.05468 0.06474 0.06711 0.07141 0.07475 Eigenvalues --- 0.07792 0.08263 0.09418 0.11738 0.12845 Eigenvalues --- 0.14412 0.15299 0.15811 0.15958 0.15987 Eigenvalues --- 0.16000 0.16005 0.16008 0.16052 0.16131 Eigenvalues --- 0.16278 0.17498 0.18834 0.19675 0.22029 Eigenvalues --- 0.22483 0.22918 0.23080 0.23207 0.23790 Eigenvalues --- 0.23963 0.24177 0.24353 0.24669 0.24959 Eigenvalues --- 0.25009 0.25117 0.25360 0.25760 0.25944 Eigenvalues --- 0.26621 0.28475 0.31164 0.33269 0.34128 Eigenvalues --- 0.34419 0.34672 0.35010 0.35042 0.35292 Eigenvalues --- 0.35387 0.35411 0.35493 0.35571 0.35732 Eigenvalues --- 0.35945 0.36052 0.36324 0.36734 0.38369 Eigenvalues --- 0.39393 0.39763 0.40511 0.41488 0.41920 Eigenvalues --- 0.42426 0.42633 0.44322 0.44826 0.45010 Eigenvalues --- 0.45496 0.45912 0.46138 0.46236 0.47718 Eigenvalues --- 0.48124 0.49329 0.50557 0.50676 0.51298 Eigenvalues --- 0.52225 0.52953 0.53591 0.54475 0.55834 Eigenvalues --- 0.58943 0.65515 1.25713 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-2.25703779D-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: 0.51211 0.48789 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002322 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 3.38081 -0.00000 -0.00000 0.00000 -0.00000 3.38081 R2 3.20006 -0.00000 0.00000 0.00000 0.00000 3.20006 R3 2.56551 0.00000 0.00000 -0.00000 0.00000 2.56551 R4 2.61888 -0.00000 -0.00000 -0.00000 -0.00000 2.61888 R5 1.83169 -0.00000 0.00000 -0.00000 0.00000 1.83169 R6 2.68135 -0.00000 -0.00000 0.00000 -0.00000 2.68135 R7 2.57927 0.00000 -0.00000 0.00000 -0.00000 2.57927 R8 2.50311 -0.00000 0.00000 -0.00000 0.00000 2.50311 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 2.55463 0.00000 -0.00000 -0.00000 -0.00000 2.55463 R12 2.73978 0.00000 0.00000 0.00000 0.00000 2.73978 R13 2.54527 0.00000 -0.00000 -0.00000 -0.00000 2.54527 R14 2.53648 -0.00000 0.00000 -0.00000 0.00000 2.53648 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 0.00000 -0.00000 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 2.96816 -0.00000 0.00000 0.00000 0.00000 2.96816 R22 2.80833 0.00000 -0.00000 -0.00000 -0.00000 2.80833 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 2.62670 R26 2.04579 0.00000 -0.00000 0.00000 0.00000 2.04579 R27 2.64246 -0.00000 -0.00000 0.00000 0.00000 2.64246 R28 2.62420 -0.00000 -0.00000 0.00000 -0.00000 2.62420 R29 2.05904 -0.00000 -0.00000 0.00000 -0.00000 2.05904 R30 2.59130 -0.00000 0.00000 -0.00000 0.00000 2.59130 R31 2.61180 0.00000 0.00000 0.00000 0.00000 2.61180 R32 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R33 2.66260 0.00000 0.00000 -0.00000 0.00000 2.66260 R34 2.04247 -0.00000 0.00000 0.00000 0.00000 2.04247 R35 2.78839 -0.00000 0.00000 -0.00000 0.00000 2.78839 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 1.90966 0.00000 0.00000 -0.00000 0.00000 1.90966 A3 1.78924 -0.00000 -0.00000 0.00000 -0.00000 1.78924 A4 1.78549 -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 2.11333 A7 2.25802 0.00000 0.00000 -0.00000 -0.00000 2.25802 A8 1.96367 -0.00000 0.00000 0.00000 0.00000 1.96367 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 2.12174 -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 -0.00000 0.00000 2.14130 A15 1.96608 -0.00000 -0.00000 -0.00000 -0.00000 1.96608 A16 1.87672 0.00000 -0.00000 0.00000 -0.00000 1.87672 A17 1.90431 0.00000 0.00000 -0.00000 0.00000 1.90431 A18 1.91815 -0.00000 -0.00000 0.00000 0.00000 1.91815 A19 1.88414 0.00000 0.00000 0.00000 0.00000 1.88414 A20 1.91424 -0.00000 0.00000 0.00000 0.00000 1.91424 A21 1.83067 0.00000 0.00000 -0.00000 0.00000 1.83067 A22 1.95405 0.00000 -0.00000 0.00000 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0.00000 2.10838 A60 2.06844 -0.00000 -0.00000 -0.00000 -0.00000 2.06844 A61 2.09064 -0.00000 0.00000 0.00000 0.00000 2.09064 A62 2.09812 0.00000 -0.00000 -0.00000 -0.00000 2.09812 A63 2.09442 -0.00000 -0.00000 0.00000 0.00000 2.09442 A64 2.09430 -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 2.09014 -0.00000 0.00000 -0.00000 0.00000 2.09014 A68 2.09369 -0.00000 -0.00000 0.00000 -0.00000 2.09369 A69 2.09935 0.00000 -0.00000 -0.00000 -0.00000 2.09935 A70 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A71 2.08039 -0.00000 -0.00000 -0.00000 -0.00000 2.08039 A72 2.09575 -0.00000 -0.00000 -0.00000 -0.00000 2.09575 A73 3.14195 0.00000 -0.00000 0.00000 -0.00000 3.14195 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00681 0.00000 0.00000 -0.00000 0.00000 -0.00681 D2 3.08624 0.00000 0.00000 -0.00000 0.00000 3.08624 D3 0.00169 -0.00000 0.00000 0.00000 0.00000 0.00170 D4 3.13769 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0.00000 0.00000 -0.00000 0.00000 -0.00087 D96 3.14108 0.00000 -0.00000 -0.00000 -0.00000 3.14108 D97 3.13938 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 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.198179D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176683 5.334115 7.729664 2 9 0 -0.350235 7.448858 1.367149 3 9 0 2.902105 10.173458 4.808732 4 8 0 2.670608 5.922653 5.014236 5 1 0 1.722390 5.726683 4.969562 6 7 0 5.256574 6.050106 1.667682 7 7 0 4.960328 8.130411 2.528373 8 7 0 4.756777 7.180513 3.485724 9 7 0 1.853438 7.720871 8.754257 10 7 0 -0.050917 9.151659 15.999480 11 6 0 5.256024 7.399774 1.464394 12 6 0 4.935173 5.952671 2.948988 13 6 0 4.376920 7.547798 4.835840 14 6 0 2.858115 7.325573 5.114050 15 6 0 1.977219 8.111078 4.077689 16 6 0 1.169405 7.414365 3.168650 17 6 0 0.428551 8.136957 2.240713 18 6 0 0.421772 9.535112 2.219567 19 6 0 1.247680 10.223564 3.098378 20 6 0 2.010422 9.506300 3.983878 21 6 0 2.502278 7.840482 6.461920 22 6 0 2.169709 7.117857 7.592155 23 6 0 1.760457 5.492728 9.363430 24 6 0 1.630340 6.842888 9.744712 25 6 0 1.271649 7.317443 11.095044 26 6 0 1.089235 6.424428 12.164658 27 6 0 0.749215 6.891365 13.427719 28 6 0 0.586037 8.270402 13.641433 29 6 0 0.767956 9.172691 12.578727 30 6 0 1.107460 8.695576 11.320532 31 6 0 0.234680 8.756461 14.942666 32 1 0 5.485485 7.855343 0.510741 33 1 0 4.821713 5.044080 3.521137 34 1 0 1.137521 6.332847 3.132669 35 1 0 -0.267739 10.037172 1.541530 36 1 0 2.501598 8.917422 6.586177 37 1 0 1.622183 4.614118 9.977532 38 1 0 1.214255 5.357043 12.023992 39 1 0 0.611000 6.195769 14.247461 40 1 0 0.642376 10.236704 12.744384 41 1 0 1.248182 9.386065 10.497885 42 1 0 4.628704 8.596350 4.973006 43 1 0 4.941673 6.938247 5.544479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165127 0.000000 3 F 5.698888 5.463118 0.000000 4 O 2.822035 4.975544 4.262062 0.000000 5 H 2.824651 4.498781 4.603413 0.969288 0.000000 6 N 6.837103 5.786461 5.693132 4.231180 4.847418 7 N 6.528504 5.478597 3.689222 4.036896 4.713974 8 N 5.298782 5.535516 3.761366 2.875876 3.677350 9 N 2.617419 7.713593 4.762568 4.229552 4.279939 10 N 9.376871 14.734117 11.618832 11.768974 11.684784 11 C 7.280309 5.607317 4.941544 4.633319 5.250905 12 C 5.553984 5.716321 5.040542 3.065029 3.802074 13 C 4.256248 5.864094 3.011628 2.363138 3.221936 14 C 3.357334 4.934367 2.864543 1.418911 1.966520 15 C 4.592192 3.633538 2.375553 2.479337 2.558459 16 C 5.113207 2.357096 3.647563 2.808025 2.529297 17 C 6.406284 1.357608 4.106158 4.197904 3.863943 18 C 7.147674 2.382240 3.641883 5.090903 4.874239 19 C 6.798424 3.639983 2.380114 4.918646 4.893733 20 C 5.609428 4.080813 1.385851 3.786821 3.916637 21 C 2.827554 5.852084 2.887156 2.408774 2.702500 22 C 1.789048 6.723866 4.197684 2.885321 3.002242 23 C 1.693398 8.498351 6.630074 4.464157 4.400258 24 C 2.575908 8.629799 6.088841 4.930151 4.904737 25 C 4.009795 9.863047 7.094570 6.393648 6.344700 26 C 4.694731 10.941102 8.452891 7.340371 7.256524 27 C 6.077049 12.123404 9.470692 8.684287 8.593252 28 C 6.789768 12.337324 9.327508 9.180734 9.108411 29 C 6.342917 11.398308 8.119664 8.450110 8.407456 30 C 5.033587 10.136519 6.914364 7.064128 7.037563 31 C 8.216522 13.650883 10.574482 10.608390 10.528801 32 H 8.331723 5.912216 5.524513 5.651574 6.210730 33 H 4.979156 6.096857 5.626129 2.761971 3.488507 34 H 4.817642 2.564364 4.546784 2.461485 2.020811 35 H 8.147819 2.595493 4.554239 6.133747 5.855966 36 H 3.775344 6.126000 2.212994 3.386474 3.660796 37 H 2.424619 9.277115 7.698114 5.238870 5.131043 38 H 4.400915 10.972311 8.837798 7.181751 7.082360 39 H 6.758365 12.976773 10.495750 9.464091 9.355995 40 H 7.178920 11.755800 8.251361 9.081847 9.052877 41 H 4.994343 9.469849 5.976781 6.639949 6.646676 42 H 4.924809 6.253701 2.344227 3.314286 4.084319 43 H 3.872136 6.761294 3.894580 2.543683 3.487435 6 7 8 9 10 6 N 0.000000 7 N 2.270731 0.000000 8 N 2.198384 1.363914 0.000000 9 N 8.036935 6.970087 6.039768 0.000000 10 N 15.594534 14.409241 13.549665 7.626728 0.000000 11 C 1.364892 1.324130 2.093586 8.051261 15.572458 12 C 1.324589 2.218130 1.351854 6.806230 14.332130 13 C 3.613046 2.450348 1.449829 4.663893 12.116309 14 C 4.388265 3.428234 2.505475 3.796938 11.414448 15 C 4.561787 3.361501 2.990370 4.694451 12.137761 16 C 4.562790 3.910725 3.608941 5.635676 13.005290 17 C 5.290851 4.540902 4.604169 6.680545 13.804462 18 C 5.985411 4.760990 5.093088 6.931327 13.793348 19 C 5.961197 4.299993 4.660896 6.214449 13.010525 20 C 5.277077 3.565600 3.633167 5.095970 12.196294 21 C 5.811739 4.647457 3.791578 2.385395 9.960072 22 C 6.765220 5.869813 4.853825 1.346898 8.930321 23 C 8.471012 7.994658 6.809844 2.311787 7.791406 24 C 8.889121 8.051216 7.004536 1.342247 6.875985 25 C 10.313142 9.362431 8.370579 2.445509 5.400651 26 C 11.300147 10.523959 9.452323 3.727681 4.841859 27 C 12.622300 11.750082 10.723218 4.873257 3.516119 28 C 13.042788 11.943790 11.032739 5.078659 2.596673 29 C 12.204471 10.939467 10.127298 4.232331 3.517463 30 C 10.834720 9.615927 8.774802 2.844698 4.841735 31 C 14.448840 13.298058 12.417507 6.479910 1.163874 32 H 2.156338 2.102925 3.136389 9.009184 16.499491 33 H 2.153251 3.245033 2.137714 6.584938 14.011558 34 H 4.380950 4.267348 3.733925 5.834500 13.225464 35 H 6.814003 5.651750 6.098045 7.866897 14.486665 36 H 6.324791 4.809419 4.208978 2.559768 9.756048 37 H 9.182834 8.888053 7.652164 3.346908 7.723497 38 H 11.138843 10.577873 9.422129 4.085022 5.639528 39 H 13.410943 12.648973 11.574634 5.834799 3.499284 40 H 12.708727 11.289289 10.582598 4.870031 3.500518 41 H 10.255160 8.880867 8.145249 2.485849 5.657751 42 H 4.219329 2.510638 2.057426 4.771417 11.991261 43 H 3.989676 3.243224 2.081190 4.522429 11.795430 11 12 13 14 15 11 C 0.000000 12 C 2.097873 0.000000 13 C 3.487318 2.533040 0.000000 14 C 4.367547 3.299473 1.559984 0.000000 15 C 4.252743 3.831733 2.578884 1.570682 0.000000 16 C 4.427771 4.045467 3.617385 2.577636 1.401543 17 C 4.944755 5.057904 4.761450 3.849311 2.402816 18 C 5.338534 5.808332 5.141740 4.381308 2.810676 19 C 5.168222 5.644506 4.468852 3.880050 2.440056 20 C 4.617270 4.717356 3.187770 2.598354 1.398767 21 C 5.722990 4.671563 2.498816 1.486104 2.456312 22 C 6.866897 5.528512 3.557232 2.580320 3.657187 23 C 8.845937 7.171851 5.618564 4.756197 5.902695 24 C 9.056455 7.608960 5.669005 4.814919 5.817541 25 C 10.422641 9.035609 6.990951 6.187828 7.097250 26 C 11.524282 9.997118 8.110635 7.324757 8.308572 27 C 12.794176 11.322861 9.349413 8.587961 9.508878 28 C 13.070847 11.773497 9.614125 8.875319 9.665711 29 C 12.116699 10.975705 8.695814 7.968815 8.651994 30 C 10.771869 9.605086 7.352414 6.592581 7.318258 31 C 14.447087 13.183482 10.989402 10.272855 11.022736 32 H 1.081503 3.141346 4.475487 5.326742 5.009635 33 H 3.157232 1.079707 2.862672 3.405628 4.219878 34 H 4.569852 3.821051 3.856242 2.805677 2.181802 35 H 6.121583 6.762720 6.214686 5.466867 3.896380 36 H 6.010224 5.285942 2.907986 2.197327 2.686574 37 H 9.666343 7.884672 6.529322 5.703768 6.867527 38 H 11.489724 9.826276 8.152998 7.370528 8.444558 39 H 13.654035 12.100127 10.226863 9.473393 10.438354 40 H 12.512878 11.520887 9.149978 8.462043 9.022844 41 H 10.080283 9.075679 6.725100 5.985247 6.586046 42 H 3.759745 3.343593 1.087046 2.183976 2.840327 43 H 4.118121 2.776325 1.092093 2.162522 3.509272 16 17 18 19 20 16 C 0.000000 17 C 1.389990 0.000000 18 C 2.440754 1.398331 0.000000 19 C 2.811168 2.400103 1.388668 0.000000 20 C 2.397519 2.723241 2.374327 1.371259 0.000000 21 C 3.578233 4.712412 5.019744 4.308887 3.026147 22 C 4.544878 5.719102 6.145169 5.539819 4.330092 23 C 6.512859 7.713561 8.316714 7.867314 6.716460 24 C 6.616920 7.709015 8.083100 7.466535 6.358100 25 C 7.927645 8.932054 9.187732 8.508394 7.477002 26 C 9.050666 10.092271 10.441584 9.831377 8.790431 27 C 10.280981 11.260703 11.520385 10.864957 9.880013 28 C 10.523891 11.402588 11.492845 10.742840 9.839953 29 C 9.581358 10.395311 10.371277 9.550471 8.690595 30 C 8.252183 9.122286 9.165290 8.364104 7.436337 31 C 11.887068 12.718530 12.748276 11.977718 11.127020 32 H 5.087975 5.352073 5.602044 5.501211 5.183088 33 H 4.368278 5.523155 6.420508 6.307099 5.294232 34 H 1.082586 2.133785 3.405958 3.892428 3.399606 35 H 3.404706 2.141144 1.089599 2.180599 3.381850 36 H 3.964014 4.877470 4.875910 3.929766 2.712931 37 H 7.376127 8.584493 9.265159 8.884193 7.746487 38 H 9.091296 10.200873 10.686956 10.166156 9.082602 39 H 11.159607 12.164025 12.484280 11.871417 10.874702 40 H 9.996901 10.713626 10.550482 9.664989 8.896714 41 H 7.590223 8.391243 8.320800 7.446751 6.559554 42 H 4.076706 5.031675 5.114780 4.194446 2.943091 43 H 4.483442 5.720144 6.182899 5.515641 4.197928 21 22 23 24 25 21 C 0.000000 22 C 1.382107 0.000000 23 C 3.805393 2.438432 0.000000 24 C 3.540083 2.236074 1.408985 0.000000 25 C 4.822225 3.621681 2.562616 1.475553 0.000000 26 C 6.043436 4.749321 3.027454 2.514765 1.405285 27 C 7.245440 6.010233 4.415567 3.787251 2.428138 28 C 7.443266 6.358470 5.234123 4.279346 2.803978 29 C 6.495997 5.572536 4.986514 3.768731 2.428368 30 C 5.126677 4.185495 3.809842 2.487784 1.406078 31 C 8.826329 7.775563 6.641372 5.712124 4.236777 32 H 6.657047 7.853960 9.890799 10.057506 11.404964 33 H 4.674168 5.282694 6.610973 7.221734 8.668056 34 H 3.901210 4.644208 6.317929 6.649971 8.024140 35 H 6.058769 7.146581 9.270797 9.005462 10.051680 36 H 1.084085 2.088200 4.471125 3.878031 4.939897 37 H 4.852166 3.501216 1.080831 2.240912 2.946128 38 H 6.226003 4.863593 2.719436 2.752450 2.170117 39 H 8.179038 6.897312 5.066485 4.661820 3.410622 40 H 6.976422 6.213326 5.931801 4.635957 3.411509 41 H 4.500066 3.799637 4.087479 2.679751 2.153218 42 H 2.703681 3.884912 6.093861 5.902033 7.098222 43 H 2.757965 3.450944 5.176297 5.349390 6.664955 26 27 28 29 30 26 C 0.000000 27 C 1.388872 0.000000 28 C 2.416959 1.405006 0.000000 29 C 2.797789 2.434253 1.405903 0.000000 30 C 2.423013 2.797097 2.416451 1.387788 0.000000 31 C 3.726389 2.457315 1.432799 2.458829 3.726299 32 H 12.537476 13.791658 14.021125 13.024084 11.692933 33 H 9.515629 10.869133 11.435492 10.747944 9.378681 34 H 9.032582 10.317498 10.700110 9.870628 8.522001 35 H 11.302396 12.337414 12.257979 11.119340 9.965939 36 H 6.271302 7.347274 7.339253 6.243503 4.940339 37 H 2.888733 4.225130 5.278843 5.317566 4.327458 38 H 1.083849 2.130928 3.390934 3.881506 3.413512 39 H 2.149200 1.083944 2.161480 3.416339 3.881033 40 H 3.881908 3.416087 2.161993 1.084129 2.149123 41 H 3.402159 3.880260 3.400740 2.146171 1.083202 42 H 8.304513 9.457249 9.570320 8.548949 7.259483 43 H 7.676721 8.928850 9.290148 8.478991 7.152075 31 32 33 34 35 31 C 0.000000 32 H 15.383870 0.000000 33 H 12.855892 4.172084 0.000000 34 H 12.089874 5.300688 3.922384 0.000000 35 H 13.471567 6.238789 7.399482 4.269486 0.000000 36 H 8.660008 6.851461 5.457123 4.524097 5.862724 37 H 6.613375 10.726172 7.218510 7.073971 10.205266 38 H 4.586313 12.531555 9.241766 8.945038 11.575057 39 H 2.679938 14.670115 11.580609 11.128100 13.302979 40 H 2.681376 13.371186 11.379740 10.386065 11.241533 41 H 4.602138 10.956317 8.960913 7.973756 9.107044 42 H 10.896202 4.603800 3.842369 4.549576 6.150297 43 H 10.667127 5.145417 2.774198 4.544767 7.263946 36 37 38 39 40 36 H 0.000000 37 H 5.549151 0.000000 38 H 6.625963 2.215027 0.000000 39 H 8.347276 4.664377 2.451773 0.000000 40 H 6.566637 6.342631 4.965592 4.311540 0.000000 41 H 4.134263 4.814782 4.308500 4.964203 2.477367 42 H 2.688864 7.067009 8.477498 10.388467 8.886838 43 H 3.310020 6.006042 7.640545 9.749251 9.011237 41 42 43 41 H 0.000000 42 H 6.525018 0.000000 43 H 6.646045 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): 0.3099658 0.0578090 0.0546211 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 2787.7255168828 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-59935.chk" B after Tr= 0.000034 -0.000019 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3018. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3020 857. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 5.11D-15 for 2928 230. Error on total polarization charges = 0.01041 SCF Done: E(RB3LYP) = -1754.75209946 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001074 -0.000000172 -0.000000425 2 9 -0.000000606 0.000002345 0.000000226 3 9 0.000001124 0.000000030 0.000000428 4 8 -0.000001030 0.000000107 -0.000000370 5 1 -0.000001146 0.000000592 -0.000000312 6 7 -0.000001300 -0.000000584 -0.000000601 7 7 -0.000000146 -0.000000603 -0.000000171 8 7 -0.000000550 -0.000000665 -0.000000319 9 7 0.000000248 -0.000000192 0.000000057 10 7 0.000001688 -0.000000606 0.000000502 11 6 -0.000000628 -0.000000539 -0.000000331 12 6 -0.000001211 -0.000000647 -0.000000591 13 6 -0.000000225 -0.000000741 -0.000000234 14 6 -0.000000302 -0.000000003 -0.000000134 15 6 -0.000000018 0.000000613 0.000000110 16 6 -0.000000450 0.000001228 0.000000066 17 6 -0.000000172 0.000001793 0.000000275 18 6 0.000000544 0.000001780 0.000000552 19 6 0.000000952 0.000001173 0.000000564 20 6 0.000000687 0.000000635 0.000000381 21 6 0.000000085 -0.000000091 0.000000018 22 6 -0.000000175 -0.000000129 -0.000000079 23 6 -0.000000833 -0.000000262 -0.000000360 24 6 -0.000000104 -0.000000270 -0.000000097 25 6 0.000000269 -0.000000343 0.000000039 26 6 -0.000000078 -0.000000448 -0.000000121 27 6 0.000000285 -0.000000537 0.000000001 28 6 0.000001007 -0.000000485 0.000000273 29 6 0.000001360 -0.000000356 0.000000422 30 6 0.000000994 -0.000000305 0.000000306 31 6 0.000001367 -0.000000528 0.000000452 32 1 -0.000000488 -0.000000479 -0.000000271 33 1 -0.000001630 -0.000000719 -0.000000738 34 1 -0.000001008 0.000001243 -0.000000136 35 1 0.000000734 0.000002259 0.000000708 36 1 0.000000645 -0.000000102 0.000000220 37 1 -0.000001218 -0.000000306 -0.000000516 38 1 -0.000000640 -0.000000488 -0.000000330 39 1 0.000000005 -0.000000603 -0.000000111 40 1 0.000001917 -0.000000330 0.000000655 41 1 0.000001264 -0.000000217 0.000000433 42 1 0.000000327 -0.000000889 -0.000000048 43 1 -0.000000466 -0.000001159 -0.000000393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002345 RMS 0.000000734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000033 RMS 0.000000006 Search for a local minimum. Step number 54 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 54 DE= 1.09D-11 DEPred=-3.20D-12 R=-3.41D+00 Trust test=-3.41D+00 RLast= 7.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00039 0.00289 0.00353 0.00649 0.00920 Eigenvalues --- 0.01183 0.01468 0.01513 0.01601 0.01734 Eigenvalues --- 0.01758 0.01792 0.01953 0.02007 0.02016 Eigenvalues --- 0.02019 0.02074 0.02083 0.02088 0.02128 Eigenvalues --- 0.02132 0.02152 0.02159 0.02167 0.02248 Eigenvalues --- 0.02313 0.02326 0.02413 0.02432 0.02441 Eigenvalues --- 0.02583 0.03911 0.04345 0.04757 0.05159 Eigenvalues --- 0.05468 0.06471 0.06697 0.07138 0.07462 Eigenvalues --- 0.07793 0.08263 0.09416 0.11718 0.12848 Eigenvalues --- 0.14397 0.15289 0.15804 0.15958 0.15987 Eigenvalues --- 0.16000 0.16005 0.16007 0.16048 0.16132 Eigenvalues --- 0.16278 0.17500 0.18850 0.19654 0.22028 Eigenvalues --- 0.22481 0.22916 0.23076 0.23201 0.23792 Eigenvalues --- 0.23964 0.24172 0.24360 0.24667 0.24955 Eigenvalues --- 0.25011 0.25116 0.25359 0.25761 0.25949 Eigenvalues --- 0.26621 0.28472 0.31170 0.33270 0.34181 Eigenvalues --- 0.34417 0.34666 0.34999 0.35039 0.35291 Eigenvalues --- 0.35386 0.35411 0.35492 0.35570 0.35732 Eigenvalues --- 0.35949 0.36048 0.36316 0.36658 0.38374 Eigenvalues --- 0.39391 0.39764 0.40485 0.41489 0.41921 Eigenvalues --- 0.42397 0.42621 0.44296 0.44844 0.45003 Eigenvalues --- 0.45450 0.45912 0.46136 0.46226 0.47777 Eigenvalues --- 0.48133 0.49337 0.50518 0.50673 0.51293 Eigenvalues --- 0.52221 0.52946 0.53594 0.54474 0.55829 Eigenvalues --- 0.58948 0.65544 1.25695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-4.81421436D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.90086183D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002431 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 3.38081 0.00000 0.00000 0.00000 0.00000 3.38081 R2 3.20006 -0.00000 0.00000 -0.00000 -0.00000 3.20006 R3 2.56551 -0.00000 0.00000 -0.00000 -0.00000 2.56551 R4 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R5 1.83169 0.00000 0.00000 0.00000 0.00000 1.83169 R6 2.68135 -0.00000 0.00000 0.00000 0.00000 2.68135 R7 2.57927 -0.00000 0.00000 0.00000 0.00000 2.57927 R8 2.50311 0.00000 0.00000 -0.00000 -0.00000 2.50311 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 2.55463 0.00000 0.00000 0.00000 0.00000 2.55463 R12 2.73978 -0.00000 0.00000 -0.00000 -0.00000 2.73978 R13 2.54527 -0.00000 0.00000 0.00000 0.00000 2.54527 R14 2.53648 -0.00000 0.00000 -0.00000 -0.00000 2.53648 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 0.00000 0.00000 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 2.96816 -0.00000 0.00000 -0.00000 -0.00000 2.96816 R22 2.80833 0.00000 0.00000 0.00000 0.00000 2.80833 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 2.62670 R26 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R27 2.64246 -0.00000 0.00000 -0.00000 -0.00000 2.64246 R28 2.62420 -0.00000 0.00000 -0.00000 -0.00000 2.62420 R29 2.05904 -0.00000 0.00000 -0.00000 -0.00000 2.05904 R30 2.59130 0.00000 0.00000 -0.00000 -0.00000 2.59130 R31 2.61180 0.00000 0.00000 -0.00000 -0.00000 2.61180 R32 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R33 2.66260 -0.00000 0.00000 -0.00000 -0.00000 2.66260 R34 2.04247 -0.00000 0.00000 -0.00000 -0.00000 2.04247 R35 2.78839 0.00000 0.00000 -0.00000 -0.00000 2.78839 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 1.90966 0.00000 0.00000 0.00000 0.00000 1.90966 A3 1.78924 -0.00000 0.00000 -0.00000 -0.00000 1.78924 A4 1.78549 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 2.11333 A7 2.25802 0.00000 0.00000 -0.00000 -0.00000 2.25802 A8 1.96367 -0.00000 0.00000 -0.00000 -0.00000 1.96367 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 2.12174 -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 -0.00000 -0.00000 2.14130 A15 1.96608 0.00000 0.00000 0.00000 0.00000 1.96608 A16 1.87672 -0.00000 0.00000 0.00000 0.00000 1.87672 A17 1.90431 -0.00000 0.00000 -0.00000 -0.00000 1.90431 A18 1.91815 0.00000 0.00000 -0.00000 -0.00000 1.91815 A19 1.88414 -0.00000 0.00000 -0.00000 -0.00000 1.88414 A20 1.91424 0.00000 0.00000 -0.00000 -0.00000 1.91424 A21 1.83067 -0.00000 0.00000 -0.00000 -0.00000 1.83067 A22 1.95405 0.00000 0.00000 -0.00000 -0.00000 1.95405 A23 1.95491 0.00000 0.00000 -0.00000 -0.00000 1.95491 A24 1.93598 0.00000 0.00000 -0.00000 -0.00000 1.93598 A25 1.92359 0.00000 0.00000 -0.00000 -0.00000 1.92359 A26 1.86594 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2.03567 A45 2.01033 -0.00000 0.00000 0.00000 0.00000 2.01033 A46 1.96165 -0.00000 0.00000 0.00000 0.00000 1.96165 A47 2.19347 0.00000 0.00000 -0.00000 -0.00000 2.19347 A48 2.12702 -0.00000 0.00000 0.00000 0.00000 2.12702 A49 1.95361 0.00000 0.00000 0.00000 0.00000 1.95361 A50 2.09841 -0.00000 0.00000 0.00000 0.00000 2.09841 A51 2.23115 0.00000 0.00000 -0.00000 -0.00000 2.23115 A52 1.99519 0.00000 0.00000 0.00000 0.00000 1.99520 A53 2.10055 -0.00000 0.00000 0.00000 0.00000 2.10055 A54 2.18741 -0.00000 0.00000 -0.00000 -0.00000 2.18741 A55 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A56 2.08330 -0.00000 0.00000 0.00000 0.00000 2.08330 A57 2.07787 0.00000 0.00000 0.00000 0.00000 2.07787 A58 2.10636 0.00000 0.00000 -0.00000 -0.00000 2.10636 A59 2.10838 -0.00000 0.00000 -0.00000 -0.00000 2.10838 A60 2.06844 -0.00000 0.00000 0.00000 0.00000 2.06844 A61 2.09064 -0.00000 0.00000 -0.00000 -0.00000 2.09064 A62 2.09812 0.00000 0.00000 0.00000 0.00000 2.09812 A63 2.09442 -0.00000 0.00000 -0.00000 -0.00000 2.09442 A64 2.09430 -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 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A68 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A69 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A70 2.10705 0.00000 0.00000 -0.00000 -0.00000 2.10705 A71 2.08039 0.00000 0.00000 0.00000 0.00000 2.08039 A72 2.09575 -0.00000 0.00000 0.00000 0.00000 2.09575 A73 3.14195 -0.00000 0.00000 0.00000 0.00000 3.14195 A74 3.14138 0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00681 -0.00000 0.00000 -0.00000 -0.00000 -0.00681 D2 3.08624 -0.00000 0.00000 -0.00000 -0.00000 3.08624 D3 0.00170 0.00000 0.00000 -0.00000 -0.00000 0.00169 D4 3.13770 0.00000 0.00000 -0.00000 -0.00000 3.13769 D5 -2.91227 0.00000 0.00000 -0.00000 -0.00000 -2.91227 D6 -0.81136 0.00000 0.00000 -0.00000 -0.00000 -0.81136 D7 1.28448 -0.00000 0.00000 0.00000 0.00000 1.28448 D8 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0.00000 0.00000 -3.13752 D63 -3.11542 0.00000 0.00000 -0.00000 -0.00000 -3.11542 D64 0.07331 -0.00000 0.00000 -0.00000 -0.00000 0.07331 D65 0.07329 0.00000 0.00000 -0.00000 -0.00000 0.07329 D66 -3.02116 -0.00000 0.00000 -0.00000 -0.00000 -3.02116 D67 -0.03429 -0.00000 0.00000 0.00000 0.00000 -0.03429 D68 3.05789 0.00000 0.00000 0.00000 0.00000 3.05789 D69 3.07057 -0.00000 0.00000 0.00000 0.00000 3.07057 D70 -0.03123 0.00000 0.00000 0.00000 0.00000 -0.03123 D71 0.06481 0.00000 0.00000 -0.00000 -0.00000 0.06480 D72 -3.12964 0.00000 0.00000 -0.00000 -0.00000 -3.12964 D73 -3.07518 0.00000 0.00000 -0.00000 -0.00000 -3.07518 D74 0.01356 0.00000 0.00000 -0.00000 -0.00000 0.01356 D75 0.00378 -0.00000 0.00000 0.00000 0.00000 0.00378 D76 3.13672 0.00000 0.00000 -0.00000 -0.00000 3.13672 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 -3.09277 0.00000 0.00000 0.00004 0.00004 -3.09273 D80 0.04897 0.00000 0.00000 0.00004 0.00004 0.04900 D81 0.05796 0.00000 0.00000 0.00004 0.00004 0.05800 D82 -3.08349 0.00000 0.00000 0.00004 0.00004 -3.08345 D83 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D84 0.00632 0.00000 0.00000 0.00000 0.00000 0.00632 D85 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D86 -3.13542 0.00000 0.00000 0.00000 0.00000 -3.13541 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 3.13687 -0.00000 0.00000 -0.00000 -0.00000 3.13687 D94 -0.00337 -0.00000 0.00000 -0.00000 -0.00000 -0.00337 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 3.13938 -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 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.224322D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176667 5.334116 7.729660 2 9 0 -0.350228 7.448875 1.367138 3 9 0 2.902113 10.173459 4.808734 4 8 0 2.670596 5.922654 5.014234 5 1 0 1.722377 5.726688 4.969557 6 7 0 5.256573 6.050095 1.667689 7 7 0 4.960333 8.130401 2.528378 8 7 0 4.756775 7.180505 3.485729 9 7 0 1.853432 7.720872 8.754256 10 7 0 -0.050906 9.151654 15.999485 11 6 0 5.256030 7.399762 1.464400 12 6 0 4.935168 5.952661 2.948994 13 6 0 4.376916 7.547792 4.835844 14 6 0 2.858109 7.325574 5.114049 15 6 0 1.977220 8.111083 4.077686 16 6 0 1.169406 7.414374 3.168644 17 6 0 0.428558 8.136970 2.240705 18 6 0 0.421786 9.535125 2.219560 19 6 0 1.247694 10.223573 3.098374 20 6 0 2.010429 9.506305 3.983876 21 6 0 2.502271 7.840483 6.461919 22 6 0 2.169700 7.117858 7.592153 23 6 0 1.760444 5.492729 9.363428 24 6 0 1.630334 6.842889 9.744710 25 6 0 1.271648 7.317443 11.095044 26 6 0 1.089277 6.424431 12.164667 27 6 0 0.749261 6.891366 13.427729 28 6 0 0.586042 8.270399 13.641436 29 6 0 0.767918 9.172687 12.578721 30 6 0 1.107419 8.695573 11.320525 31 6 0 0.234688 8.756457 14.942671 32 1 0 5.485496 7.855330 0.510748 33 1 0 4.821703 5.044071 3.521143 34 1 0 1.137517 6.332856 3.132662 35 1 0 -0.267721 10.037189 1.541520 36 1 0 2.501595 8.917423 6.586177 37 1 0 1.622165 4.614120 9.977528 38 1 0 1.214333 5.357048 12.024008 39 1 0 0.611080 6.195772 14.247479 40 1 0 0.642306 10.236696 12.744372 41 1 0 1.248107 9.386060 10.497870 42 1 0 4.628704 8.596342 4.973010 43 1 0 4.941664 6.938238 5.544485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165130 0.000000 3 F 5.698888 5.463118 0.000000 4 O 2.822035 4.975544 4.262062 0.000000 5 H 2.824653 4.498782 4.603413 0.969288 0.000000 6 N 6.837100 5.786462 5.693134 4.231180 4.847418 7 N 6.528502 5.478596 3.689224 4.036895 4.713974 8 N 5.298779 5.535515 3.761368 2.875875 3.677349 9 N 2.617419 7.713599 4.762568 4.229552 4.279940 10 N 9.376870 14.734132 11.618835 11.768974 11.684787 11 C 7.280306 5.607316 4.941547 4.633318 5.250905 12 C 5.553980 5.716322 5.040544 3.065029 3.802074 13 C 4.256245 5.864093 3.011628 2.363138 3.221936 14 C 3.357333 4.934367 2.864542 1.418911 1.966520 15 C 4.592193 3.633538 2.375553 2.479337 2.558460 16 C 5.113210 2.357096 3.647563 2.808025 2.529298 17 C 6.406287 1.357608 4.106158 4.197904 3.863943 18 C 7.147677 2.382240 3.641883 5.090903 4.874239 19 C 6.798426 3.639983 2.380114 4.918646 4.893733 20 C 5.609429 4.080813 1.385851 3.786821 3.916637 21 C 2.827554 5.852085 2.887156 2.408774 2.702500 22 C 1.789048 6.723870 4.197684 2.885321 3.002243 23 C 1.693398 8.498358 6.630074 4.464157 4.400260 24 C 2.575908 8.629807 6.088841 4.930151 4.904739 25 C 4.009795 9.863057 7.094571 6.393648 6.344702 26 C 4.694730 10.941129 8.452890 7.340371 7.256533 27 C 6.077048 12.123430 9.470691 8.684287 8.593260 28 C 6.789767 12.337337 9.327510 9.180734 9.108414 29 C 6.342916 11.398305 8.119669 8.450110 8.407453 30 C 5.033587 10.136513 6.914369 7.064128 7.037559 31 C 8.216521 13.650897 10.574485 10.608390 10.528804 32 H 8.331720 5.912215 5.524516 5.651574 6.210729 33 H 4.979152 6.096859 5.626130 2.761972 3.488508 34 H 4.817645 2.564364 4.546784 2.461485 2.020812 35 H 8.147822 2.595493 4.554240 6.133746 5.855966 36 H 3.775344 6.126001 2.212994 3.386474 3.660796 37 H 2.424619 9.277122 7.698114 5.238870 5.131045 38 H 4.400913 10.972350 8.837793 7.181750 7.082374 39 H 6.758363 12.976809 10.495748 9.464091 9.356006 40 H 7.178920 11.755787 8.251368 9.081848 9.052871 41 H 4.994343 9.469827 5.976789 6.639949 6.646667 42 H 4.924807 6.253700 2.344228 3.314286 4.084319 43 H 3.872132 6.761294 3.894580 2.543683 3.487435 6 7 8 9 10 6 N 0.000000 7 N 2.270731 0.000000 8 N 2.198384 1.363913 0.000000 9 N 8.036933 6.970086 6.039766 0.000000 10 N 15.594531 14.409240 13.549661 7.626729 0.000000 11 C 1.364892 1.324130 2.093586 8.051260 15.572456 12 C 1.324589 2.218130 1.351854 6.806228 14.332126 13 C 3.613046 2.450348 1.449829 4.663891 12.116306 14 C 4.388266 3.428234 2.505475 3.796938 11.414449 15 C 4.561788 3.361501 2.990370 4.694454 12.137767 16 C 4.562791 3.910724 3.608941 5.635680 13.005298 17 C 5.290853 4.540901 4.604169 6.680550 13.804475 18 C 5.985413 4.760990 5.093089 6.931333 13.793362 19 C 5.961199 4.299994 4.660897 6.214453 13.010536 20 C 5.277079 3.565602 3.633168 5.095973 12.196301 21 C 5.811739 4.647457 3.791578 2.385395 9.960073 22 C 6.765218 5.869812 4.853823 1.346898 8.930322 23 C 8.471007 7.994655 6.809840 2.311787 7.791405 24 C 8.889117 8.051213 7.004532 1.342247 6.875985 25 C 10.313138 9.362428 8.370576 2.445510 5.400650 26 C 11.300134 10.523948 9.452309 3.727680 4.841859 27 C 12.622288 11.750072 10.723206 4.873257 3.516119 28 C 13.042784 11.943788 11.032736 5.078660 2.596673 29 C 12.204475 10.939474 10.127303 4.232333 3.517463 30 C 10.834725 9.615935 8.774808 2.844699 4.841735 31 C 14.448836 13.298057 12.417504 6.479911 1.163874 32 H 2.156338 2.102925 3.136389 9.009184 16.499491 33 H 2.153251 3.245033 2.137714 6.584934 14.011551 34 H 4.380950 4.267347 3.733925 5.834504 13.225472 35 H 6.814005 5.651749 6.098045 7.866903 14.486681 36 H 6.324792 4.809420 4.208978 2.559769 9.756050 37 H 9.182830 8.888050 7.652161 3.346908 7.723494 38 H 11.138822 10.577853 9.422106 4.085020 5.639528 39 H 13.410926 12.648957 11.574616 5.834798 3.499284 40 H 12.708737 11.289303 10.582610 4.870033 3.500518 41 H 10.255172 8.880884 8.145265 2.485852 5.657752 42 H 4.219329 2.510638 2.057426 4.771415 11.991258 43 H 3.989675 3.243224 2.081190 4.522424 11.795423 11 12 13 14 15 11 C 0.000000 12 C 2.097873 0.000000 13 C 3.487318 2.533040 0.000000 14 C 4.367547 3.299474 1.559985 0.000000 15 C 4.252744 3.831734 2.578883 1.570682 0.000000 16 C 4.427771 4.045468 3.617385 2.577636 1.401543 17 C 4.944755 5.057906 4.761450 3.849311 2.402816 18 C 5.338535 5.808333 5.141739 4.381308 2.810676 19 C 5.168223 5.644508 4.468852 3.880050 2.440056 20 C 4.617272 4.717358 3.187770 2.598354 1.398767 21 C 5.722990 4.671563 2.498816 1.486104 2.456313 22 C 6.866896 5.528511 3.557230 2.580320 3.657189 23 C 8.845933 7.171846 5.618560 4.756196 5.902698 24 C 9.056452 7.608955 5.669001 4.814918 5.817544 25 C 10.422638 9.035604 6.990947 6.187828 7.097254 26 C 11.524271 9.997104 8.110620 7.324755 8.308580 27 C 12.794166 11.322848 9.349400 8.587960 9.508886 28 C 13.070845 11.773492 9.614121 8.875320 9.665716 29 C 12.116705 10.975709 8.695820 7.968817 8.651995 30 C 10.771875 9.605090 7.352421 6.592583 7.318258 31 C 14.447085 13.183477 10.989398 10.272856 11.022741 32 H 1.081503 3.141346 4.475487 5.326743 5.009636 33 H 3.157232 1.079707 2.862672 3.405628 4.219880 34 H 4.569851 3.821052 3.856242 2.805677 2.181802 35 H 6.121584 6.762721 6.214685 5.466867 3.896380 36 H 6.010225 5.285943 2.907986 2.197327 2.686574 37 H 9.666340 7.884667 6.529318 5.703768 6.867529 38 H 11.489705 9.826253 8.152974 7.370524 8.444568 39 H 13.654020 12.100108 10.226845 9.473391 10.438364 40 H 12.512890 11.520897 9.149991 8.462047 9.022842 41 H 10.080298 9.075692 6.725118 5.985251 6.586041 42 H 3.759745 3.343593 1.087046 2.183976 2.840326 43 H 4.118121 2.776325 1.092093 2.162522 3.509272 16 17 18 19 20 16 C 0.000000 17 C 1.389990 0.000000 18 C 2.440754 1.398331 0.000000 19 C 2.811168 2.400103 1.388668 0.000000 20 C 2.397519 2.723241 2.374327 1.371259 0.000000 21 C 3.578234 4.712413 5.019745 4.308888 3.026147 22 C 4.544881 5.719106 6.145172 5.539821 4.330094 23 C 6.512863 7.713567 8.316719 7.867318 6.716462 24 C 6.616925 7.709022 8.083107 7.466540 6.358103 25 C 7.927652 8.932063 9.187741 8.508401 7.477006 26 C 9.050682 10.092293 10.441605 9.831391 8.790439 27 C 10.280997 11.260724 11.520406 10.864972 9.880021 28 C 10.523899 11.402599 11.492857 10.742850 9.839959 29 C 9.581357 10.395309 10.371277 9.550473 8.690598 30 C 8.252180 9.122282 9.165288 8.364103 7.436338 31 C 11.887076 12.718541 12.748289 11.977729 11.127026 32 H 5.087974 5.352073 5.602045 5.501213 5.183090 33 H 4.368280 5.523157 6.420511 6.307101 5.294234 34 H 1.082586 2.133785 3.405958 3.892428 3.399606 35 H 3.404706 2.141144 1.089599 2.180599 3.381850 36 H 3.964014 4.877470 4.875910 3.929766 2.712931 37 H 7.376132 8.584498 9.265165 8.884197 7.746489 38 H 9.091318 10.200903 10.686985 10.166175 9.082611 39 H 11.159628 12.164054 12.484308 11.871437 10.874712 40 H 9.996895 10.713616 10.550474 9.664986 8.896714 41 H 7.590210 8.391226 8.320784 7.446742 6.559551 42 H 4.076706 5.031674 5.114779 4.194446 2.943091 43 H 4.483442 5.720143 6.182899 5.515641 4.197928 21 22 23 24 25 21 C 0.000000 22 C 1.382107 0.000000 23 C 3.805392 2.438431 0.000000 24 C 3.540083 2.236074 1.408985 0.000000 25 C 4.822225 3.621681 2.562616 1.475553 0.000000 26 C 6.043434 4.749320 3.027454 2.514765 1.405285 27 C 7.245439 6.010232 4.415566 3.787251 2.428138 28 C 7.443267 6.358470 5.234121 4.279345 2.803978 29 C 6.496000 5.572537 4.986513 3.768731 2.428368 30 C 5.126680 4.185496 3.809841 2.487784 1.406078 31 C 8.826330 7.775563 6.641371 5.712124 4.236777 32 H 6.657048 7.853959 9.890795 10.057503 11.404962 33 H 4.674168 5.282692 6.610967 7.221729 8.668049 34 H 3.901210 4.644210 6.317934 6.649976 8.024146 35 H 6.058770 7.146585 9.270804 9.005470 10.051691 36 H 1.084085 2.088200 4.471125 3.878031 4.939898 37 H 4.852166 3.501216 1.080831 2.240912 2.946127 38 H 6.225999 4.863590 2.719436 2.752449 2.170117 39 H 8.179036 6.897311 5.066485 4.661820 3.410622 40 H 6.976427 6.213328 5.931800 4.635957 3.411509 41 H 4.500071 3.799640 4.087478 2.679751 2.153218 42 H 2.703681 3.884910 6.093857 5.902029 7.098219 43 H 2.757964 3.450941 5.176290 5.349383 6.664947 26 27 28 29 30 26 C 0.000000 27 C 1.388872 0.000000 28 C 2.416959 1.405006 0.000000 29 C 2.797789 2.434253 1.405903 0.000000 30 C 2.423014 2.797097 2.416451 1.387788 0.000000 31 C 3.726389 2.457315 1.432799 2.458829 3.726299 32 H 12.537466 13.791648 14.021123 13.024091 11.692940 33 H 9.515613 10.869118 11.435486 10.747946 9.378685 34 H 9.032598 10.317513 10.700117 9.870626 8.521997 35 H 11.302421 12.337440 12.257994 11.119340 9.965936 36 H 6.271300 7.347273 7.339255 6.243507 4.940344 37 H 2.888732 4.225128 5.278840 5.317563 4.327455 38 H 1.083849 2.130929 3.390934 3.881506 3.413513 39 H 2.149200 1.083944 2.161480 3.416339 3.881034 40 H 3.881908 3.416087 2.161993 1.084129 2.149123 41 H 3.402159 3.880261 3.400740 2.146171 1.083202 42 H 8.304497 9.457235 9.570317 8.548958 7.259493 43 H 7.676698 8.928829 9.290141 8.478997 7.152084 31 32 33 34 35 31 C 0.000000 32 H 15.383869 0.000000 33 H 12.855886 4.172084 0.000000 34 H 12.089882 5.300687 3.922386 0.000000 35 H 13.471582 6.238790 7.399484 4.269486 0.000000 36 H 8.660010 6.851463 5.457123 4.524097 5.862725 37 H 6.613372 10.726169 7.218504 7.073975 10.205272 38 H 4.586314 12.531536 9.241741 8.945061 11.575092 39 H 2.679938 14.670100 11.580589 11.128121 13.303014 40 H 2.681376 13.371199 11.379748 10.386056 11.241523 41 H 4.602138 10.956332 8.960925 7.973742 9.107025 42 H 10.896199 4.603800 3.842369 4.549576 6.150296 43 H 10.667120 5.145417 2.774197 4.544767 7.263946 36 37 38 39 40 36 H 0.000000 37 H 5.549152 0.000000 38 H 6.625958 2.215028 0.000000 39 H 8.347274 4.664375 2.451774 0.000000 40 H 6.566643 6.342627 4.965592 4.311540 0.000000 41 H 4.134271 4.814778 4.308500 4.964203 2.477367 42 H 2.688865 7.067006 8.477471 10.388446 8.886855 43 H 3.310020 6.006036 7.640509 9.749222 9.011253 41 42 43 41 H 0.000000 42 H 6.525042 0.000000 43 H 6.646068 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): 0.3099659 0.0578090 0.0546210 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 2787.7254007241 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-59935.chk" B after Tr= -0.000035 0.000020 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2683. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2688 624. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2683. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2707 2517. Error on total polarization charges = 0.01041 SCF Done: E(RB3LYP) = -1754.75209946 A.U. after 5 cycles NFock= 5 Conv=0.38D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001072 -0.000000151 -0.000000422 2 9 -0.000000617 0.000002332 0.000000211 3 9 0.000001108 0.000000022 0.000000420 4 8 -0.000001033 0.000000107 -0.000000364 5 1 -0.000001141 0.000000594 -0.000000312 6 7 -0.000001294 -0.000000567 -0.000000605 7 7 -0.000000159 -0.000000591 -0.000000160 8 7 -0.000000531 -0.000000661 -0.000000343 9 7 0.000000245 -0.000000190 0.000000056 10 7 0.000001684 -0.000000602 0.000000506 11 6 -0.000000627 -0.000000558 -0.000000336 12 6 -0.000001234 -0.000000661 -0.000000567 13 6 -0.000000215 -0.000000738 -0.000000236 14 6 -0.000000324 -0.000000013 -0.000000125 15 6 -0.000000005 0.000000616 0.000000122 16 6 -0.000000447 0.000001211 0.000000070 17 6 -0.000000176 0.000001787 0.000000277 18 6 0.000000527 0.000001774 0.000000537 19 6 0.000000958 0.000001225 0.000000575 20 6 0.000000722 0.000000627 0.000000398 21 6 0.000000085 -0.000000076 0.000000017 22 6 -0.000000175 -0.000000155 -0.000000091 23 6 -0.000000825 -0.000000264 -0.000000369 24 6 -0.000000097 -0.000000268 -0.000000094 25 6 0.000000265 -0.000000339 0.000000033 26 6 -0.000000087 -0.000000451 -0.000000118 27 6 0.000000271 -0.000000526 0.000000004 28 6 0.000001005 -0.000000482 0.000000283 29 6 0.000001372 -0.000000364 0.000000437 30 6 0.000001004 -0.000000305 0.000000311 31 6 0.000001379 -0.000000542 0.000000424 32 1 -0.000000489 -0.000000476 -0.000000270 33 1 -0.000001628 -0.000000717 -0.000000745 34 1 -0.000001011 0.000001245 -0.000000141 35 1 0.000000730 0.000002265 0.000000705 36 1 0.000000645 -0.000000113 0.000000223 37 1 -0.000001220 -0.000000306 -0.000000518 38 1 -0.000000650 -0.000000489 -0.000000330 39 1 -0.000000001 -0.000000604 -0.000000115 40 1 0.000001925 -0.000000332 0.000000655 41 1 0.000001272 -0.000000216 0.000000435 42 1 0.000000323 -0.000000891 -0.000000047 43 1 -0.000000464 -0.000001160 -0.000000394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002332 RMS 0.000000735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000043 RMS 0.000000009 Search for a local minimum. Step number 55 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 55 DE= -3.73D-11 DEPred=-1.22D-12 R= 3.05D+01 Trust test= 3.05D+01 RLast= 7.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00036 0.00294 0.00354 0.00641 0.00920 Eigenvalues --- 0.01184 0.01468 0.01512 0.01600 0.01734 Eigenvalues --- 0.01758 0.01792 0.01954 0.02009 0.02016 Eigenvalues --- 0.02019 0.02074 0.02083 0.02088 0.02128 Eigenvalues --- 0.02133 0.02152 0.02159 0.02167 0.02249 Eigenvalues --- 0.02310 0.02325 0.02413 0.02432 0.02443 Eigenvalues --- 0.02585 0.03907 0.04347 0.04761 0.05161 Eigenvalues --- 0.05469 0.06474 0.06712 0.07142 0.07466 Eigenvalues --- 0.07797 0.08263 0.09418 0.11755 0.12847 Eigenvalues --- 0.14408 0.15301 0.15807 0.15957 0.15987 Eigenvalues --- 0.16000 0.16005 0.16007 0.16050 0.16133 Eigenvalues --- 0.16282 0.17497 0.18842 0.19686 0.22028 Eigenvalues --- 0.22482 0.22916 0.23075 0.23198 0.23791 Eigenvalues --- 0.23957 0.24169 0.24366 0.24671 0.24957 Eigenvalues --- 0.25010 0.25117 0.25363 0.25760 0.25952 Eigenvalues --- 0.26622 0.28475 0.31169 0.33274 0.34168 Eigenvalues --- 0.34420 0.34679 0.35021 0.35040 0.35293 Eigenvalues --- 0.35386 0.35412 0.35495 0.35574 0.35738 Eigenvalues --- 0.35948 0.36049 0.36323 0.36728 0.38379 Eigenvalues --- 0.39394 0.39762 0.40490 0.41489 0.41921 Eigenvalues --- 0.42412 0.42601 0.44313 0.44851 0.45007 Eigenvalues --- 0.45459 0.45911 0.46136 0.46230 0.47797 Eigenvalues --- 0.48133 0.49348 0.50520 0.50672 0.51312 Eigenvalues --- 0.52272 0.52944 0.53595 0.54488 0.55846 Eigenvalues --- 0.58944 0.65536 1.25707 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-2.46707568D-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= 3.63799657D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006667 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 3.38081 -0.00000 0.00000 -0.00000 -0.00000 3.38081 R2 3.20006 -0.00000 0.00000 0.00000 0.00000 3.20006 R3 2.56551 0.00000 0.00000 0.00000 0.00000 2.56551 R4 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R5 1.83169 0.00000 0.00000 0.00000 0.00000 1.83169 R6 2.68135 -0.00000 0.00000 -0.00000 -0.00000 2.68135 R7 2.57927 -0.00000 0.00000 -0.00000 -0.00000 2.57927 R8 2.50311 0.00000 0.00000 0.00000 0.00000 2.50311 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 2.55463 -0.00000 0.00000 -0.00000 -0.00000 2.55463 R12 2.73978 -0.00000 0.00000 0.00000 0.00000 2.73978 R13 2.54527 -0.00000 0.00000 -0.00000 -0.00000 2.54527 R14 2.53648 -0.00000 0.00000 0.00000 0.00000 2.53648 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 -0.00000 -0.00000 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 2.96816 -0.00000 0.00000 0.00000 0.00000 2.96816 R22 2.80833 0.00000 0.00000 -0.00000 -0.00000 2.80833 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 2.62670 R26 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R27 2.64246 0.00000 0.00000 0.00000 0.00000 2.64246 R28 2.62420 0.00000 0.00000 -0.00000 -0.00000 2.62420 R29 2.05904 -0.00000 0.00000 -0.00000 -0.00000 2.05904 R30 2.59130 0.00000 0.00000 0.00000 0.00000 2.59131 R31 2.61180 -0.00000 0.00000 0.00000 0.00000 2.61180 R32 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R33 2.66260 0.00000 0.00000 0.00000 0.00000 2.66260 R34 2.04247 -0.00000 0.00000 0.00000 0.00000 2.04247 R35 2.78839 0.00000 0.00000 0.00000 0.00000 2.78839 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 1.90966 0.00000 0.00000 0.00000 0.00000 1.90966 A3 1.78924 -0.00000 0.00000 -0.00000 -0.00000 1.78924 A4 1.78549 -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 2.11333 A7 2.25802 0.00000 0.00000 0.00000 0.00000 2.25802 A8 1.96367 -0.00000 0.00000 0.00000 0.00000 1.96367 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 2.12174 -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 0.00000 0.00000 2.14130 A15 1.96608 -0.00000 0.00000 -0.00000 -0.00000 1.96608 A16 1.87672 -0.00000 0.00000 -0.00000 -0.00000 1.87672 A17 1.90431 0.00000 0.00000 0.00000 0.00000 1.90432 A18 1.91815 -0.00000 0.00000 -0.00000 -0.00000 1.91815 A19 1.88414 0.00000 0.00000 0.00000 0.00000 1.88414 A20 1.91424 -0.00000 0.00000 0.00000 0.00000 1.91424 A21 1.83067 0.00000 0.00000 0.00000 0.00000 1.83067 A22 1.95405 -0.00000 0.00000 0.00000 0.00000 1.95405 A23 1.95491 0.00000 0.00000 0.00000 0.00000 1.95491 A24 1.93598 0.00000 0.00000 -0.00000 -0.00000 1.93598 A25 1.92359 -0.00000 0.00000 0.00000 0.00000 1.92359 A26 1.86594 0.00000 0.00000 -0.00000 -0.00000 1.86594 A27 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A28 2.12913 0.00000 0.00000 -0.00000 -0.00000 2.12913 A29 2.05559 0.00000 0.00000 0.00000 0.00000 2.05559 A30 2.07348 0.00000 0.00000 -0.00000 -0.00000 2.07348 A31 2.13548 -0.00000 0.00000 0.00000 0.00000 2.13548 A32 2.07311 -0.00000 0.00000 -0.00000 -0.00000 2.07311 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 2.07516 0.00000 0.00000 -0.00000 -0.00000 2.07516 A37 2.06371 -0.00000 0.00000 0.00000 0.00000 2.06371 A38 2.14330 -0.00000 0.00000 -0.00000 -0.00000 2.14330 A39 2.07164 -0.00000 0.00000 0.00000 0.00000 2.07164 A40 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 A41 2.08339 0.00000 0.00000 0.00000 0.00000 2.08339 A42 2.15538 -0.00000 0.00000 -0.00000 -0.00000 2.15538 A43 2.23719 -0.00000 0.00000 0.00000 0.00000 2.23719 A44 2.03567 0.00000 0.00000 0.00000 0.00000 2.03567 A45 2.01033 -0.00000 0.00000 -0.00000 -0.00000 2.01033 A46 1.96165 0.00000 0.00000 -0.00000 -0.00000 1.96165 A47 2.19347 0.00000 0.00000 0.00000 0.00000 2.19347 A48 2.12702 -0.00000 0.00000 -0.00000 -0.00000 2.12702 A49 1.95361 0.00000 0.00000 -0.00000 -0.00000 1.95361 A50 2.09841 -0.00000 0.00000 -0.00000 -0.00000 2.09841 A51 2.23115 0.00000 0.00000 0.00000 0.00000 2.23115 A52 1.99520 -0.00000 0.00000 -0.00000 -0.00000 1.99519 A53 2.10055 -0.00000 0.00000 -0.00000 -0.00000 2.10055 A54 2.18741 0.00000 0.00000 0.00000 0.00000 2.18741 A55 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A56 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A57 2.07787 -0.00000 0.00000 -0.00000 -0.00000 2.07787 A58 2.10636 0.00000 0.00000 0.00000 0.00000 2.10636 A59 2.10838 0.00000 0.00000 0.00000 0.00000 2.10838 A60 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 A61 2.09064 -0.00000 0.00000 0.00000 0.00000 2.09064 A62 2.09812 0.00000 0.00000 -0.00000 -0.00000 2.09812 A63 2.09442 -0.00000 0.00000 0.00000 0.00000 2.09442 A64 2.09430 -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 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A68 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A69 2.09935 0.00000 0.00000 -0.00000 -0.00000 2.09935 A70 2.10705 0.00000 0.00000 0.00000 0.00000 2.10705 A71 2.08039 0.00000 0.00000 -0.00000 -0.00000 2.08039 A72 2.09575 -0.00000 0.00000 -0.00000 -0.00000 2.09575 A73 3.14195 0.00000 0.00000 -0.00000 -0.00000 3.14195 A74 3.14138 -0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00681 0.00000 0.00000 0.00000 0.00000 -0.00681 D2 3.08624 0.00000 0.00000 0.00001 0.00001 3.08624 D3 0.00169 -0.00000 0.00000 0.00000 0.00000 0.00170 D4 3.13769 -0.00000 0.00000 0.00001 0.00001 3.13770 D5 -2.91227 -0.00000 0.00000 0.00000 0.00000 -2.91227 D6 -0.81136 0.00000 0.00000 0.00000 0.00000 -0.81136 D7 1.28448 0.00000 0.00000 0.00000 0.00000 1.28448 D8 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D9 3.13619 0.00000 0.00000 0.00000 0.00000 3.13619 D10 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00401 D11 3.13782 0.00000 0.00000 0.00000 0.00000 3.13782 D12 -0.00319 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D13 -3.12098 0.00000 0.00000 0.00000 0.00000 -3.12097 D14 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D15 -3.13358 0.00000 0.00000 0.00000 0.00000 -3.13358 D16 0.00477 0.00000 0.00000 0.00000 0.00000 0.00477 D17 -3.13705 -0.00000 0.00000 0.00000 0.00000 -3.13705 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 1.78872 -0.00000 0.00000 0.00000 0.00000 1.78872 D21 -0.32730 0.00000 0.00000 0.00001 0.00001 -0.32729 D22 -2.40234 -0.00000 0.00000 0.00001 0.00001 -2.40233 D23 -1.32385 -0.00000 0.00000 0.00001 0.00001 -1.32384 D24 2.84332 0.00000 0.00000 0.00001 0.00001 2.84333 D25 0.76828 0.00000 0.00000 0.00001 0.00001 0.76829 D26 0.01026 -0.00000 0.00000 -0.00000 -0.00000 0.01026 D27 -3.08490 -0.00000 0.00000 -0.00001 -0.00001 -3.08491 D28 -0.00914 0.00000 0.00000 0.00000 0.00000 -0.00913 D29 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D30 1.13028 0.00000 0.00000 0.00000 0.00000 1.13028 D31 -0.98258 0.00000 0.00000 0.00000 0.00000 -0.98258 D32 -3.04564 0.00000 0.00000 0.00000 0.00000 -3.04563 D33 -3.06067 -0.00000 0.00000 0.00000 0.00000 -3.06066 D34 1.10966 0.00000 0.00000 0.00000 0.00000 1.10966 D35 -0.95340 0.00000 0.00000 0.00000 0.00000 -0.95340 D36 -0.97347 -0.00000 0.00000 0.00000 0.00000 -0.97346 D37 -3.08633 0.00000 0.00000 0.00000 0.00000 -3.08633 D38 1.13380 0.00000 0.00000 0.00000 0.00000 1.13380 D39 -0.03738 -0.00000 0.00000 0.00000 0.00000 -0.03738 D40 -3.12847 -0.00000 0.00000 0.00000 0.00000 -3.12847 D41 2.00105 0.00000 0.00000 0.00000 0.00000 2.00105 D42 -1.09004 -0.00000 0.00000 0.00000 0.00000 -1.09004 D43 -2.18443 -0.00000 0.00000 0.00000 0.00000 -2.18443 D44 1.00766 -0.00000 0.00000 0.00000 0.00000 1.00766 D45 0.12741 -0.00000 0.00000 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0.05789 D82 -3.08345 -0.00000 0.00000 -0.00011 -0.00011 -3.08356 D83 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D84 0.00632 -0.00000 0.00000 -0.00001 -0.00001 0.00631 D85 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 D86 -3.13541 -0.00000 0.00000 -0.00001 -0.00001 -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 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D90 3.14085 -0.00000 0.00000 0.00000 0.00000 3.14086 D91 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D92 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D93 3.13687 0.00000 0.00000 0.00001 0.00001 3.13688 D94 -0.00337 0.00000 0.00000 0.00001 0.00001 -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 3.13938 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 0.00100 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 0.000415 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-8.604752D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176709 5.334113 7.729670 2 9 0 -0.350243 7.448825 1.367165 3 9 0 2.902089 10.173458 4.808730 4 8 0 2.670628 5.922650 5.014241 5 1 0 1.722411 5.726672 4.969569 6 7 0 5.256572 6.050130 1.667670 7 7 0 4.960323 8.130431 2.528368 8 7 0 4.756779 7.180530 3.485717 9 7 0 1.853446 7.720868 8.754258 10 7 0 -0.050933 9.151669 15.999472 11 6 0 5.256017 7.399798 1.464385 12 6 0 4.935176 5.952689 2.948976 13 6 0 4.376926 7.547810 4.835836 14 6 0 2.858124 7.325572 5.114052 15 6 0 1.977217 8.111068 4.077693 16 6 0 1.169405 7.414347 3.168659 17 6 0 0.428541 8.136932 2.240724 18 6 0 0.421751 9.535086 2.219577 19 6 0 1.247657 10.223547 3.098383 20 6 0 2.010409 9.506291 3.983880 21 6 0 2.502287 7.840480 6.461922 22 6 0 2.169724 7.117854 7.592159 23 6 0 1.760477 5.492725 9.363436 24 6 0 1.630350 6.842885 9.744714 25 6 0 1.271652 7.317442 11.095044 26 6 0 1.089161 6.424424 12.164642 27 6 0 0.749136 6.891364 13.427701 28 6 0 0.586030 8.270407 13.641429 29 6 0 0.768025 9.172699 12.578739 30 6 0 1.107533 8.695582 11.320546 31 6 0 0.234668 8.756468 14.942660 32 1 0 5.485473 7.855371 0.510733 33 1 0 4.821722 5.044096 3.521123 34 1 0 1.137530 6.332829 3.132680 35 1 0 -0.267768 10.037141 1.541541 36 1 0 2.501600 8.917420 6.586179 37 1 0 1.622213 4.614115 9.977538 38 1 0 1.214120 5.357033 12.023965 39 1 0 0.610861 6.195764 14.247430 40 1 0 0.642501 10.236717 12.744407 41 1 0 1.248313 9.386073 10.497911 42 1 0 4.628702 8.596363 4.973001 43 1 0 4.941687 6.938263 5.544471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165122 0.000000 3 F 5.698888 5.463118 0.000000 4 O 2.822036 4.975544 4.262062 0.000000 5 H 2.824650 4.498780 4.603413 0.969288 0.000000 6 N 6.837111 5.786452 5.693126 4.231181 4.847417 7 N 6.528510 5.478603 3.689218 4.036900 4.713978 8 N 5.298788 5.535515 3.761363 2.875877 3.677350 9 N 2.617418 7.713586 4.762567 4.229551 4.279937 10 N 9.376873 14.734099 11.618825 11.768974 11.684781 11 C 7.280315 5.607318 4.941539 4.633323 5.250908 12 C 5.553991 5.716311 5.040537 3.065029 3.802070 13 C 4.256252 5.864094 3.011628 2.363138 3.221936 14 C 3.357334 4.934367 2.864543 1.418911 1.966520 15 C 4.592191 3.633538 2.375553 2.479338 2.558459 16 C 5.113204 2.357096 3.647563 2.808025 2.529296 17 C 6.406279 1.357609 4.106158 4.197904 3.863941 18 C 7.147670 2.382240 3.641883 5.090903 4.874238 19 C 6.798421 3.639983 2.380114 4.918646 4.893732 20 C 5.609427 4.080814 1.385851 3.786821 3.916636 21 C 2.827554 5.852083 2.887156 2.408774 2.702500 22 C 1.789047 6.723862 4.197684 2.885321 3.002241 23 C 1.693398 8.498342 6.630074 4.464158 4.400255 24 C 2.575909 8.629788 6.088840 4.930151 4.904734 25 C 4.009796 9.863034 7.094568 6.393649 6.344697 26 C 4.694733 10.941060 8.452894 7.340372 7.256510 27 C 6.077051 12.123363 9.470692 8.684287 8.593239 28 C 6.789770 12.337307 9.327503 9.180734 9.108408 29 C 6.342918 11.398318 8.119655 8.450109 8.407462 30 C 5.033588 10.136534 6.914355 7.064128 7.037572 31 C 8.216524 13.650865 10.574476 10.608390 10.528798 32 H 8.331729 5.912219 5.524507 5.651579 6.210733 33 H 4.979163 6.096842 5.626124 2.761967 3.488500 34 H 4.817639 2.564363 4.546784 2.461485 2.020810 35 H 8.147814 2.595494 4.554239 6.133746 5.855965 36 H 3.775343 6.126001 2.212995 3.386474 3.660797 37 H 2.424618 9.277106 7.698114 5.238870 5.131041 38 H 4.400918 10.972248 8.837806 7.181753 7.082337 39 H 6.758367 12.976714 10.495753 9.464091 9.355977 40 H 7.178921 11.755829 8.251346 9.081847 9.052890 41 H 4.994343 9.469891 5.976767 6.639949 6.646695 42 H 4.924811 6.253702 2.344228 3.314286 4.084319 43 H 3.872143 6.761293 3.894581 2.543682 3.487434 6 7 8 9 10 6 N 0.000000 7 N 2.270731 0.000000 8 N 2.198384 1.363913 0.000000 9 N 8.036938 6.970089 6.039771 0.000000 10 N 15.594541 14.409242 13.549669 7.626727 0.000000 11 C 1.364892 1.324130 2.093586 8.051262 15.572460 12 C 1.324589 2.218130 1.351854 6.806234 14.332138 13 C 3.613046 2.450348 1.449829 4.663897 12.116314 14 C 4.388264 3.428236 2.505475 3.796938 11.414447 15 C 4.561781 3.361502 2.990368 4.694448 12.137753 16 C 4.562783 3.910729 3.608940 5.635671 13.005278 17 C 5.290843 4.540906 4.604167 6.680538 13.804446 18 C 5.985401 4.760992 5.093086 6.931321 13.793330 19 C 5.961187 4.299993 4.660893 6.214444 13.010510 20 C 5.277069 3.565599 3.633164 5.095967 12.196283 21 C 5.811738 4.647457 3.791578 2.385394 9.960070 22 C 6.765222 5.869815 4.853828 1.346898 8.930321 23 C 8.471021 7.994664 6.809852 2.311787 7.791409 24 C 8.889128 8.051220 7.004542 1.342247 6.875986 25 C 10.313149 9.362434 8.370586 2.445509 5.400651 26 C 11.300170 10.523979 9.452347 3.727682 4.841859 27 C 12.622321 11.750099 10.723239 4.873258 3.516119 28 C 13.042795 11.943791 11.032745 5.078658 2.596673 29 C 12.204463 10.939453 10.127287 4.232329 3.517463 30 C 10.834711 9.615913 8.774789 2.844695 4.841735 31 C 14.448846 13.298059 12.417512 6.479909 1.163874 32 H 2.156338 2.102925 3.136389 9.009185 16.499491 33 H 2.153251 3.245033 2.137714 6.584943 14.011570 34 H 4.380945 4.267354 3.733925 5.834495 13.225454 35 H 6.813993 5.651752 6.098042 7.866890 14.486643 36 H 6.324789 4.809417 4.208976 2.559768 9.756043 37 H 9.182843 8.888059 7.652171 3.346908 7.723503 38 H 11.138881 10.577908 9.422168 4.085026 5.639527 39 H 13.410974 12.648999 11.574665 5.834800 3.499284 40 H 12.708709 11.289264 10.582575 4.870028 3.500518 41 H 10.255137 8.880837 8.145221 2.485844 5.657751 42 H 4.219329 2.510637 2.057426 4.771419 11.991263 43 H 3.989677 3.243223 2.081190 4.522437 11.795442 11 12 13 14 15 11 C 0.000000 12 C 2.097873 0.000000 13 C 3.487318 2.533040 0.000000 14 C 4.367547 3.299471 1.559985 0.000000 15 C 4.252742 3.831726 2.578883 1.570682 0.000000 16 C 4.427771 4.045459 3.617385 2.577636 1.401543 17 C 4.944754 5.057895 4.761450 3.849311 2.402815 18 C 5.338530 5.808322 5.141740 4.381308 2.810676 19 C 5.168216 5.644497 4.468852 3.880050 2.440056 20 C 4.617266 4.717349 3.187770 2.598354 1.398767 21 C 5.722989 4.671562 2.498816 1.486104 2.456312 22 C 6.866899 5.528515 3.557234 2.580320 3.657185 23 C 8.845944 7.171860 5.618571 4.756198 5.902692 24 C 9.056460 7.608967 5.669011 4.814919 5.817537 25 C 10.422645 9.035617 6.990957 6.187828 7.097245 26 C 11.524302 9.997143 8.110660 7.324761 8.308560 27 C 12.794194 11.322884 9.349434 8.587964 9.508865 28 C 13.070851 11.773506 9.614131 8.875318 9.665704 29 C 12.116687 10.975698 8.695802 7.968811 8.651994 30 C 10.771856 9.605077 7.352400 6.592577 7.318260 31 C 14.447090 13.183490 10.989406 10.272853 11.022728 32 H 1.081503 3.141346 4.475487 5.326744 5.009635 33 H 3.157232 1.079707 2.862673 3.405624 4.219869 34 H 4.569854 3.821043 3.856242 2.805677 2.181802 35 H 6.121579 6.762710 6.214686 5.466867 3.896380 36 H 6.010221 5.285940 2.907986 2.197327 2.686574 37 H 9.666350 7.884681 6.529327 5.703768 6.867524 38 H 11.489759 9.826317 8.153039 7.370536 8.444541 39 H 13.654062 12.100159 10.226895 9.473397 10.438337 40 H 12.512855 11.520869 9.149954 8.462037 9.022848 41 H 10.080257 9.075655 6.725067 5.985240 6.586057 42 H 3.759744 3.343593 1.087046 2.183976 2.840327 43 H 4.118121 2.776327 1.092093 2.162522 3.509272 16 17 18 19 20 16 C 0.000000 17 C 1.389990 0.000000 18 C 2.440754 1.398331 0.000000 19 C 2.811168 2.400102 1.388668 0.000000 20 C 2.397519 2.723241 2.374327 1.371260 0.000000 21 C 3.578232 4.712412 5.019743 4.308887 3.026147 22 C 4.544876 5.719099 6.145166 5.539816 4.330091 23 C 6.512853 7.713553 8.316706 7.867309 6.716457 24 C 6.616913 7.709006 8.083091 7.466529 6.358096 25 C 7.927636 8.932042 9.187720 8.508385 7.476996 26 C 9.050641 10.092237 10.441551 9.831354 8.790419 27 C 10.280957 11.260669 11.520352 10.864934 9.880000 28 C 10.523881 11.402574 11.492829 10.742827 9.839945 29 C 9.581363 10.395317 10.371281 9.550471 8.690593 30 C 8.252191 9.122297 9.165300 8.364107 7.436337 31 C 11.887057 12.718514 12.748259 11.977703 11.127010 32 H 5.087977 5.352075 5.602042 5.501207 5.183084 33 H 4.368265 5.523142 6.420496 6.307089 5.294224 34 H 1.082586 2.133785 3.405958 3.892428 3.399606 35 H 3.404706 2.141144 1.089599 2.180599 3.381850 36 H 3.964014 4.877470 4.875910 3.929766 2.712931 37 H 7.376121 8.584485 9.265152 8.884188 7.746484 38 H 9.091259 10.200823 10.686909 10.166126 9.082587 39 H 11.159574 12.163978 12.484234 11.871386 10.874685 40 H 9.996917 10.713647 10.550501 9.664997 8.896714 41 H 7.590248 8.391277 8.320832 7.446770 6.559561 42 H 4.076707 5.031676 5.114781 4.194448 2.943092 43 H 4.483441 5.720143 6.182899 5.515642 4.197929 21 22 23 24 25 21 C 0.000000 22 C 1.382107 0.000000 23 C 3.805393 2.438432 0.000000 24 C 3.540084 2.236074 1.408985 0.000000 25 C 4.822224 3.621681 2.562618 1.475554 0.000000 26 C 6.043439 4.749323 3.027456 2.514766 1.405285 27 C 7.245442 6.010234 4.415569 3.787252 2.428138 28 C 7.443265 6.358469 5.234125 4.279346 2.803979 29 C 6.495993 5.572534 4.986517 3.768731 2.428368 30 C 5.126672 4.185493 3.809844 2.487784 1.406078 31 C 8.826327 7.775562 6.641375 5.712125 4.236778 32 H 6.657047 7.853962 9.890805 10.057510 11.404968 33 H 4.674167 5.282698 6.610983 7.221744 8.668066 34 H 3.901209 4.644205 6.317924 6.649965 8.024132 35 H 6.058768 7.146578 9.270789 9.005452 10.051666 36 H 1.084085 2.088199 4.471125 3.878030 4.939896 37 H 4.852166 3.501216 1.080831 2.240913 2.946132 38 H 6.226011 4.863597 2.719437 2.752452 2.170117 39 H 8.179041 6.897314 5.066486 4.661821 3.410622 40 H 6.976415 6.213323 5.931804 4.635957 3.411509 41 H 4.500057 3.799634 4.087482 2.679750 2.153218 42 H 2.703680 3.884913 6.093865 5.902037 7.098227 43 H 2.757967 3.450950 5.176308 5.349401 6.664967 26 27 28 29 30 26 C 0.000000 27 C 1.388872 0.000000 28 C 2.416959 1.405006 0.000000 29 C 2.797789 2.434253 1.405903 0.000000 30 C 2.423013 2.797097 2.416451 1.387788 0.000000 31 C 3.726389 2.457315 1.432799 2.458829 3.726300 32 H 12.537495 13.791673 14.021126 13.024072 11.692920 33 H 9.515657 10.869159 11.435504 10.747941 9.378675 34 H 9.032557 10.317474 10.700101 9.870635 8.522011 35 H 11.302356 12.337374 12.257960 11.119346 9.965951 36 H 6.271305 7.347276 7.339250 6.243495 4.940331 37 H 2.888735 4.225133 5.278849 5.317573 4.327464 38 H 1.083849 2.130928 3.390933 3.881505 3.413512 39 H 2.149200 1.083944 2.161480 3.416339 3.881033 40 H 3.881908 3.416087 2.161993 1.084129 2.149123 41 H 3.402159 3.880260 3.400740 2.146171 1.083201 42 H 8.304539 9.457272 9.570323 8.548932 7.259463 43 H 7.676760 8.928885 9.290160 8.478979 7.152059 31 32 33 34 35 31 C 0.000000 32 H 15.383870 0.000000 33 H 12.855904 4.172084 0.000000 34 H 12.089865 5.300693 3.922371 0.000000 35 H 13.471546 6.238787 7.399469 4.269486 0.000000 36 H 8.660004 6.851459 5.457121 4.524097 5.862724 37 H 6.613381 10.726179 7.218520 7.073965 10.205257 38 H 4.586313 12.531587 9.241810 8.944999 11.574999 39 H 2.679938 14.670139 11.580645 11.128066 13.302923 40 H 2.681377 13.371162 11.379726 10.386082 11.241558 41 H 4.602138 10.956291 8.960892 7.973783 9.107083 42 H 10.896204 4.603799 3.842370 4.549577 6.150299 43 H 10.667139 5.145417 2.774202 4.544766 7.263946 36 37 38 39 40 36 H 0.000000 37 H 5.549151 0.000000 38 H 6.625971 2.215025 0.000000 39 H 8.347280 4.664379 2.451772 0.000000 40 H 6.566625 6.342638 4.965591 4.311540 0.000000 41 H 4.134249 4.814787 4.308500 4.964202 2.477367 42 H 2.688863 7.067012 8.477542 10.388501 8.886805 43 H 3.310022 6.006051 7.640608 9.749300 9.011208 41 42 43 41 H 0.000000 42 H 6.524975 0.000000 43 H 6.646003 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): 0.3099657 0.0578090 0.0546211 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 2787.7257128054 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-59935.chk" B after Tr= 0.000098 -0.000055 0.000030 Rot= 1.000000 0.000001 -0.000000 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2943. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2928 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2943. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2928 230. Error on total polarization charges = 0.01041 SCF Done: E(RB3LYP) = -1754.75209946 A.U. after 5 cycles NFock= 5 Conv=0.70D-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 -0.000001083 -0.000000232 -0.000000422 2 9 -0.000000570 0.000002380 0.000000257 3 9 0.000001236 0.000000076 0.000000504 4 8 -0.000001036 0.000000069 -0.000000403 5 1 -0.000001133 0.000000599 -0.000000304 6 7 -0.000001314 -0.000000640 -0.000000572 7 7 -0.000000116 -0.000000664 -0.000000189 8 7 -0.000000615 -0.000000677 -0.000000289 9 7 0.000000264 -0.000000237 -0.000000003 10 7 0.000001687 -0.000000604 0.000000505 11 6 -0.000000638 -0.000000427 -0.000000358 12 6 -0.000001138 -0.000000648 -0.000000596 13 6 -0.000000286 -0.000000760 -0.000000242 14 6 -0.000000197 0.000000041 -0.000000114 15 6 0.000000017 0.000000584 0.000000218 16 6 -0.000000494 0.000001288 -0.000000005 17 6 -0.000000218 0.000001712 0.000000208 18 6 0.000000597 0.000001795 0.000000576 19 6 0.000001021 0.000001135 0.000000635 20 6 0.000000476 0.000000643 0.000000216 21 6 0.000000046 -0.000000135 0.000000007 22 6 -0.000000187 0.000000008 -0.000000025 23 6 -0.000000815 -0.000000219 -0.000000365 24 6 -0.000000151 -0.000000277 -0.000000072 25 6 0.000000277 -0.000000353 0.000000070 26 6 -0.000000062 -0.000000443 -0.000000183 27 6 0.000000292 -0.000000511 0.000000025 28 6 0.000001010 -0.000000493 0.000000255 29 6 0.000001343 -0.000000340 0.000000411 30 6 0.000000990 -0.000000329 0.000000300 31 6 0.000001355 -0.000000520 0.000000477 32 1 -0.000000482 -0.000000481 -0.000000292 33 1 -0.000001640 -0.000000702 -0.000000724 34 1 -0.000001005 0.000001237 -0.000000111 35 1 0.000000696 0.000002242 0.000000696 36 1 0.000000663 -0.000000098 0.000000200 37 1 -0.000001219 -0.000000325 -0.000000498 38 1 -0.000000623 -0.000000498 -0.000000337 39 1 0.000000009 -0.000000601 -0.000000105 40 1 0.000001908 -0.000000339 0.000000658 41 1 0.000001257 -0.000000214 0.000000421 42 1 0.000000357 -0.000000885 -0.000000044 43 1 -0.000000479 -0.000001158 -0.000000386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002380 RMS 0.000000734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000027 Search for a local minimum. Step number 56 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 56 DE= 1.23D-11 DEPred=-8.60D-12 R=-1.43D+00 Trust test=-1.43D+00 RLast= 2.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00041 0.00284 0.00352 0.00651 0.00920 Eigenvalues --- 0.01182 0.01468 0.01514 0.01601 0.01734 Eigenvalues --- 0.01758 0.01793 0.01953 0.02006 0.02016 Eigenvalues --- 0.02019 0.02073 0.02083 0.02088 0.02128 Eigenvalues --- 0.02133 0.02152 0.02159 0.02167 0.02248 Eigenvalues --- 0.02316 0.02329 0.02413 0.02432 0.02441 Eigenvalues --- 0.02587 0.03915 0.04348 0.04756 0.05161 Eigenvalues --- 0.05468 0.06470 0.06695 0.07135 0.07457 Eigenvalues --- 0.07790 0.08263 0.09414 0.11676 0.12845 Eigenvalues --- 0.14371 0.15273 0.15797 0.15958 0.15987 Eigenvalues --- 0.16000 0.16005 0.16007 0.16046 0.16133 Eigenvalues --- 0.16278 0.17497 0.18841 0.19632 0.22027 Eigenvalues --- 0.22481 0.22916 0.23069 0.23192 0.23793 Eigenvalues --- 0.23960 0.24165 0.24370 0.24668 0.24948 Eigenvalues --- 0.25014 0.25118 0.25359 0.25761 0.25958 Eigenvalues --- 0.26620 0.28464 0.31172 0.33269 0.34208 Eigenvalues --- 0.34414 0.34660 0.34996 0.35039 0.35289 Eigenvalues --- 0.35386 0.35412 0.35492 0.35570 0.35734 Eigenvalues --- 0.35949 0.36045 0.36311 0.36623 0.38376 Eigenvalues --- 0.39400 0.39769 0.40470 0.41495 0.41922 Eigenvalues --- 0.42385 0.42599 0.44273 0.44856 0.45001 Eigenvalues --- 0.45407 0.45918 0.46138 0.46225 0.47802 Eigenvalues --- 0.48138 0.49342 0.50501 0.50671 0.51307 Eigenvalues --- 0.52215 0.52950 0.53596 0.54492 0.55839 Eigenvalues --- 0.58954 0.65582 1.25690 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.28908770D-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: 0.36325 0.63675 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004242 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 3.38081 0.00000 0.00000 0.00000 0.00000 3.38081 R2 3.20006 -0.00000 -0.00000 -0.00000 -0.00000 3.20006 R3 2.56551 -0.00000 -0.00000 -0.00000 -0.00000 2.56551 R4 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R5 1.83169 -0.00000 -0.00000 -0.00000 -0.00000 1.83169 R6 2.68135 0.00000 0.00000 0.00000 0.00000 2.68135 R7 2.57927 0.00000 0.00000 0.00000 0.00000 2.57927 R8 2.50311 0.00000 -0.00000 -0.00000 -0.00000 2.50311 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 2.55463 -0.00000 0.00000 -0.00000 0.00000 2.55463 R12 2.73978 -0.00000 -0.00000 -0.00000 -0.00000 2.73978 R13 2.54527 -0.00000 0.00000 -0.00000 0.00000 2.54527 R14 2.53648 0.00000 -0.00000 0.00000 -0.00000 2.53648 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 -0.00000 -0.00000 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 2.96816 -0.00000 -0.00000 -0.00000 -0.00000 2.96816 R22 2.80833 0.00000 0.00000 0.00000 0.00000 2.80833 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 2.62670 R26 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 R27 2.64246 -0.00000 -0.00000 0.00000 0.00000 2.64246 R28 2.62420 -0.00000 0.00000 -0.00000 0.00000 2.62420 R29 2.05904 0.00000 0.00000 0.00000 0.00000 2.05904 R30 2.59131 -0.00000 -0.00000 -0.00000 -0.00000 2.59130 R31 2.61180 0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000263 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.580312D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176683 5.334115 7.729664 2 9 0 -0.350235 7.448858 1.367150 3 9 0 2.902105 10.173459 4.808732 4 8 0 2.670609 5.922653 5.014236 5 1 0 1.722390 5.726683 4.969561 6 7 0 5.256574 6.050106 1.667682 7 7 0 4.960327 8.130411 2.528373 8 7 0 4.756777 7.180513 3.485724 9 7 0 1.853438 7.720871 8.754257 10 7 0 -0.050918 9.151659 15.999480 11 6 0 5.256024 7.399774 1.464394 12 6 0 4.935173 5.952671 2.948988 13 6 0 4.376920 7.547799 4.835840 14 6 0 2.858116 7.325573 5.114050 15 6 0 1.977219 8.111078 4.077689 16 6 0 1.169405 7.414365 3.168651 17 6 0 0.428551 8.136957 2.240713 18 6 0 0.421772 9.535112 2.219568 19 6 0 1.247680 10.223564 3.098378 20 6 0 2.010422 9.506300 3.983878 21 6 0 2.502278 7.840482 6.461920 22 6 0 2.169710 7.117857 7.592155 23 6 0 1.760457 5.492728 9.363430 24 6 0 1.630340 6.842888 9.744712 25 6 0 1.271649 7.317443 11.095043 26 6 0 1.089235 6.424428 12.164658 27 6 0 0.749215 6.891365 13.427719 28 6 0 0.586036 8.270402 13.641433 29 6 0 0.767956 9.172691 12.578727 30 6 0 1.107460 8.695576 11.320532 31 6 0 0.234679 8.756461 14.942666 32 1 0 5.485485 7.855343 0.510741 33 1 0 4.821714 5.044079 3.521138 34 1 0 1.137521 6.332847 3.132669 35 1 0 -0.267739 10.037172 1.541530 36 1 0 2.501598 8.917422 6.586177 37 1 0 1.622183 4.614118 9.977532 38 1 0 1.214255 5.357043 12.023992 39 1 0 0.611000 6.195769 14.247461 40 1 0 0.642376 10.236704 12.744384 41 1 0 1.248182 9.386065 10.497885 42 1 0 4.628704 8.596350 4.973006 43 1 0 4.941673 6.938247 5.544479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165127 0.000000 3 F 5.698888 5.463118 0.000000 4 O 2.822036 4.975544 4.262062 0.000000 5 H 2.824651 4.498781 4.603413 0.969288 0.000000 6 N 6.837103 5.786461 5.693132 4.231180 4.847418 7 N 6.528504 5.478597 3.689222 4.036895 4.713974 8 N 5.298782 5.535516 3.761367 2.875875 3.677349 9 N 2.617419 7.713593 4.762568 4.229552 4.279939 10 N 9.376871 14.734117 11.618832 11.768974 11.684784 11 C 7.280309 5.607317 4.941545 4.633319 5.250905 12 C 5.553984 5.716321 5.040542 3.065029 3.802074 13 C 4.256248 5.864094 3.011628 2.363138 3.221936 14 C 3.357334 4.934367 2.864543 1.418911 1.966520 15 C 4.592192 3.633538 2.375553 2.479337 2.558459 16 C 5.113207 2.357096 3.647563 2.808025 2.529297 17 C 6.406283 1.357608 4.106158 4.197904 3.863943 18 C 7.147674 2.382240 3.641883 5.090903 4.874239 19 C 6.798424 3.639983 2.380114 4.918646 4.893732 20 C 5.609428 4.080813 1.385851 3.786821 3.916637 21 C 2.827554 5.852084 2.887156 2.408774 2.702500 22 C 1.789048 6.723866 4.197684 2.885321 3.002242 23 C 1.693398 8.498351 6.630074 4.464157 4.400258 24 C 2.575908 8.629798 6.088841 4.930151 4.904737 25 C 4.009795 9.863047 7.094570 6.393649 6.344700 26 C 4.694731 10.941102 8.452891 7.340371 7.256524 27 C 6.077049 12.123403 9.470692 8.684287 8.593252 28 C 6.789768 12.337324 9.327507 9.180734 9.108411 29 C 6.342917 11.398308 8.119664 8.450110 8.407456 30 C 5.033587 10.136518 6.914364 7.064128 7.037563 31 C 8.216522 13.650883 10.574482 10.608390 10.528801 32 H 8.331723 5.912216 5.524513 5.651574 6.210729 33 H 4.979156 6.096858 5.626129 2.761972 3.488508 34 H 4.817642 2.564364 4.546784 2.461485 2.020811 35 H 8.147818 2.595493 4.554239 6.133746 5.855966 36 H 3.775344 6.126000 2.212994 3.386474 3.660796 37 H 2.424619 9.277115 7.698114 5.238870 5.131043 38 H 4.400915 10.972311 8.837798 7.181752 7.082360 39 H 6.758365 12.976772 10.495750 9.464091 9.355995 40 H 7.178920 11.755800 8.251360 9.081847 9.052877 41 H 4.994343 9.469848 5.976781 6.639949 6.646676 42 H 4.924809 6.253701 2.344228 3.314286 4.084319 43 H 3.872136 6.761294 3.894580 2.543683 3.487435 6 7 8 9 10 6 N 0.000000 7 N 2.270731 0.000000 8 N 2.198384 1.363913 0.000000 9 N 8.036935 6.970087 6.039768 0.000000 10 N 15.594535 14.409242 13.549665 7.626728 0.000000 11 C 1.364892 1.324130 2.093586 8.051261 15.572458 12 C 1.324589 2.218130 1.351854 6.806230 14.332131 13 C 3.613046 2.450348 1.449829 4.663893 12.116310 14 C 4.388265 3.428234 2.505475 3.796938 11.414449 15 C 4.561787 3.361501 2.990370 4.694451 12.137761 16 C 4.562790 3.910725 3.608941 5.635676 13.005289 17 C 5.290852 4.540902 4.604169 6.680545 13.804462 18 C 5.985411 4.760990 5.093089 6.931327 13.793348 19 C 5.961197 4.299994 4.660896 6.214449 13.010525 20 C 5.277077 3.565601 3.633168 5.095970 12.196293 21 C 5.811739 4.647457 3.791578 2.385395 9.960072 22 C 6.765220 5.869813 4.853825 1.346898 8.930321 23 C 8.471012 7.994658 6.809845 2.311787 7.791406 24 C 8.889121 8.051216 7.004536 1.342247 6.875985 25 C 10.313142 9.362431 8.370580 2.445509 5.400651 26 C 11.300147 10.523959 9.452323 3.727681 4.841859 27 C 12.622300 11.750082 10.723218 4.873257 3.516119 28 C 13.042788 11.943790 11.032740 5.078659 2.596673 29 C 12.204471 10.939467 10.127298 4.232331 3.517463 30 C 10.834720 9.615928 8.774802 2.844698 4.841735 31 C 14.448840 13.298059 12.417508 6.479911 1.163874 32 H 2.156338 2.102925 3.136389 9.009184 16.499492 33 H 2.153251 3.245033 2.137714 6.584938 14.011558 34 H 4.380950 4.267348 3.733925 5.834500 13.225464 35 H 6.814004 5.651750 6.098045 7.866897 14.486664 36 H 6.324791 4.809419 4.208978 2.559768 9.756048 37 H 9.182834 8.888053 7.652165 3.346908 7.723497 38 H 11.138843 10.577873 9.422129 4.085022 5.639528 39 H 13.410943 12.648973 11.574634 5.834799 3.499284 40 H 12.708727 11.289290 10.582598 4.870031 3.500518 41 H 10.255160 8.880868 8.145250 2.485849 5.657752 42 H 4.219329 2.510638 2.057426 4.771417 11.991261 43 H 3.989676 3.243224 2.081190 4.522429 11.795431 11 12 13 14 15 11 C 0.000000 12 C 2.097873 0.000000 13 C 3.487318 2.533040 0.000000 14 C 4.367547 3.299474 1.559984 0.000000 15 C 4.252743 3.831733 2.578884 1.570682 0.000000 16 C 4.427771 4.045468 3.617385 2.577636 1.401543 17 C 4.944755 5.057905 4.761450 3.849311 2.402816 18 C 5.338534 5.808332 5.141740 4.381308 2.810676 19 C 5.168222 5.644506 4.468852 3.880050 2.440056 20 C 4.617271 4.717356 3.187771 2.598354 1.398767 21 C 5.722990 4.671563 2.498816 1.486104 2.456312 22 C 6.866897 5.528513 3.557232 2.580320 3.657187 23 C 8.845937 7.171851 5.618565 4.756197 5.902695 24 C 9.056455 7.608960 5.669005 4.814919 5.817541 25 C 10.422641 9.035609 6.990951 6.187828 7.097250 26 C 11.524282 9.997118 8.110635 7.324757 8.308572 27 C 12.794176 11.322861 9.349413 8.587961 9.508877 28 C 13.070848 11.773497 9.614125 8.875319 9.665711 29 C 12.116699 10.975705 8.695814 7.968815 8.651994 30 C 10.771869 9.605086 7.352414 6.592581 7.318258 31 C 14.447088 13.183482 10.989402 10.272855 11.022736 32 H 1.081503 3.141346 4.475487 5.326742 5.009635 33 H 3.157232 1.079707 2.862672 3.405628 4.219879 34 H 4.569852 3.821051 3.856242 2.805677 2.181802 35 H 6.121583 6.762720 6.214686 5.466867 3.896380 36 H 6.010224 5.285942 2.907986 2.197327 2.686574 37 H 9.666343 7.884672 6.529322 5.703768 6.867527 38 H 11.489724 9.826276 8.152998 7.370528 8.444558 39 H 13.654035 12.100127 10.226864 9.473393 10.438354 40 H 12.512878 11.520887 9.149978 8.462043 9.022843 41 H 10.080283 9.075679 6.725100 5.985247 6.586046 42 H 3.759745 3.343593 1.087046 2.183976 2.840327 43 H 4.118121 2.776325 1.092093 2.162522 3.509272 16 17 18 19 20 16 C 0.000000 17 C 1.389990 0.000000 18 C 2.440754 1.398331 0.000000 19 C 2.811168 2.400103 1.388668 0.000000 20 C 2.397519 2.723241 2.374327 1.371259 0.000000 21 C 3.578233 4.712412 5.019744 4.308887 3.026147 22 C 4.544878 5.719102 6.145169 5.539818 4.330092 23 C 6.512859 7.713561 8.316713 7.867314 6.716460 24 C 6.616920 7.709014 8.083099 7.466535 6.358100 25 C 7.927645 8.932054 9.187732 8.508394 7.477002 26 C 9.050666 10.092271 10.441584 9.831376 8.790431 27 C 10.280981 11.260702 11.520385 10.864957 9.880013 28 C 10.523891 11.402588 11.492844 10.742840 9.839953 29 C 9.581357 10.395310 10.371276 9.550470 8.690595 30 C 8.252182 9.122285 9.165290 8.364103 7.436337 31 C 11.887068 12.718529 12.748276 11.977718 11.127019 32 H 5.087975 5.352073 5.602044 5.501212 5.183088 33 H 4.368278 5.523156 6.420509 6.307099 5.294233 34 H 1.082586 2.133785 3.405958 3.892428 3.399606 35 H 3.404706 2.141144 1.089599 2.180599 3.381850 36 H 3.964014 4.877469 4.875909 3.929766 2.712931 37 H 7.376127 8.584493 9.265159 8.884193 7.746487 38 H 9.091296 10.200873 10.686956 10.166156 9.082602 39 H 11.159607 12.164024 12.484279 11.871417 10.874701 40 H 9.996901 10.713625 10.550481 9.664988 8.896713 41 H 7.590223 8.391242 8.320799 7.446751 6.559554 42 H 4.076706 5.031675 5.114780 4.194446 2.943091 43 H 4.483442 5.720144 6.182899 5.515641 4.197928 21 22 23 24 25 21 C 0.000000 22 C 1.382107 0.000000 23 C 3.805393 2.438432 0.000000 24 C 3.540083 2.236074 1.408985 0.000000 25 C 4.822225 3.621681 2.562616 1.475553 0.000000 26 C 6.043436 4.749321 3.027454 2.514765 1.405285 27 C 7.245440 6.010233 4.415567 3.787251 2.428138 28 C 7.443266 6.358470 5.234123 4.279346 2.803978 29 C 6.495997 5.572536 4.986514 3.768731 2.428368 30 C 5.126677 4.185495 3.809842 2.487784 1.406078 31 C 8.826329 7.775563 6.641372 5.712124 4.236777 32 H 6.657047 7.853960 9.890799 10.057506 11.404964 33 H 4.674168 5.282694 6.610973 7.221734 8.668055 34 H 3.901209 4.644208 6.317929 6.649971 8.024140 35 H 6.058769 7.146581 9.270797 9.005462 10.051679 36 H 1.084085 2.088200 4.471125 3.878031 4.939897 37 H 4.852166 3.501216 1.080831 2.240912 2.946128 38 H 6.226003 4.863593 2.719436 2.752450 2.170117 39 H 8.179038 6.897312 5.066485 4.661820 3.410622 40 H 6.976422 6.213326 5.931801 4.635957 3.411509 41 H 4.500066 3.799637 4.087479 2.679751 2.153218 42 H 2.703681 3.884912 6.093861 5.902033 7.098223 43 H 2.757965 3.450944 5.176297 5.349390 6.664955 26 27 28 29 30 26 C 0.000000 27 C 1.388872 0.000000 28 C 2.416959 1.405006 0.000000 29 C 2.797789 2.434253 1.405903 0.000000 30 C 2.423013 2.797097 2.416451 1.387788 0.000000 31 C 3.726389 2.457315 1.432799 2.458829 3.726300 32 H 12.537476 13.791658 14.021125 13.024084 11.692933 33 H 9.515629 10.869133 11.435492 10.747944 9.378681 34 H 9.032582 10.317498 10.700110 9.870628 8.522000 35 H 11.302395 12.337413 12.257979 11.119339 9.965938 36 H 6.271302 7.347274 7.339253 6.243503 4.940339 37 H 2.888733 4.225129 5.278843 5.317567 4.327458 38 H 1.083849 2.130928 3.390934 3.881506 3.413512 39 H 2.149200 1.083944 2.161480 3.416339 3.881033 40 H 3.881908 3.416087 2.161993 1.084129 2.149123 41 H 3.402159 3.880260 3.400740 2.146171 1.083202 42 H 8.304513 9.457250 9.570320 8.548949 7.259483 43 H 7.676721 8.928850 9.290148 8.478991 7.152075 31 32 33 34 35 31 C 0.000000 32 H 15.383870 0.000000 33 H 12.855893 4.172084 0.000000 34 H 12.089874 5.300688 3.922385 0.000000 35 H 13.471566 6.238790 7.399483 4.269486 0.000000 36 H 8.660008 6.851462 5.457123 4.524097 5.862724 37 H 6.613375 10.726172 7.218510 7.073971 10.205265 38 H 4.586313 12.531555 9.241766 8.945038 11.575056 39 H 2.679938 14.670115 11.580609 11.128100 13.302978 40 H 2.681377 13.371186 11.379740 10.386064 11.241533 41 H 4.602138 10.956318 8.960913 7.973756 9.107043 42 H 10.896202 4.603800 3.842369 4.549576 6.150297 43 H 10.667127 5.145417 2.774198 4.544767 7.263946 36 37 38 39 40 36 H 0.000000 37 H 5.549151 0.000000 38 H 6.625963 2.215027 0.000000 39 H 8.347276 4.664377 2.451773 0.000000 40 H 6.566637 6.342631 4.965592 4.311540 0.000000 41 H 4.134263 4.814782 4.308500 4.964203 2.477367 42 H 2.688864 7.067009 8.477498 10.388467 8.886838 43 H 3.310020 6.006042 7.640545 9.749251 9.011237 41 42 43 41 H 0.000000 42 H 6.525019 0.000000 43 H 6.646045 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): 0.3099657 0.0578090 0.0546211 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 2787.7255024483 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-59935.chk" B after Tr= -0.000063 0.000035 -0.000020 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2928 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2467 2243. Error on total polarization charges = 0.01041 SCF Done: E(RB3LYP) = -1754.75209946 A.U. after 5 cycles NFock= 5 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 -0.000001070 -0.000000156 -0.000000422 2 9 -0.000000619 0.000002330 0.000000209 3 9 0.000001134 0.000000040 0.000000438 4 8 -0.000001037 0.000000107 -0.000000360 5 1 -0.000001141 0.000000591 -0.000000312 6 7 -0.000001287 -0.000000540 -0.000000619 7 7 -0.000000155 -0.000000607 -0.000000165 8 7 -0.000000540 -0.000000638 -0.000000312 9 7 0.000000246 -0.000000183 0.000000045 10 7 0.000001682 -0.000000599 0.000000512 11 6 -0.000000625 -0.000000581 -0.000000343 12 6 -0.000001229 -0.000000664 -0.000000589 13 6 -0.000000222 -0.000000736 -0.000000229 14 6 -0.000000321 0.000000003 -0.000000132 15 6 -0.000000011 0.000000607 0.000000116 16 6 -0.000000431 0.000001224 0.000000088 17 6 -0.000000170 0.000001798 0.000000278 18 6 0.000000536 0.000001788 0.000000543 19 6 0.000000952 0.000001206 0.000000565 20 6 0.000000681 0.000000597 0.000000372 21 6 0.000000087 -0.000000089 0.000000010 22 6 -0.000000175 -0.000000140 -0.000000090 23 6 -0.000000828 -0.000000271 -0.000000369 24 6 -0.000000102 -0.000000276 -0.000000085 25 6 0.000000266 -0.000000332 0.000000038 26 6 -0.000000091 -0.000000455 -0.000000114 27 6 0.000000268 -0.000000508 0.000000009 28 6 0.000001001 -0.000000484 0.000000298 29 6 0.000001369 -0.000000370 0.000000445 30 6 0.000001004 -0.000000302 0.000000308 31 6 0.000001384 -0.000000551 0.000000393 32 1 -0.000000490 -0.000000479 -0.000000263 33 1 -0.000001631 -0.000000722 -0.000000736 34 1 -0.000001010 0.000001246 -0.000000141 35 1 0.000000732 0.000002258 0.000000710 36 1 0.000000647 -0.000000112 0.000000222 37 1 -0.000001220 -0.000000305 -0.000000514 38 1 -0.000000647 -0.000000491 -0.000000334 39 1 -0.000000002 -0.000000604 -0.000000119 40 1 0.000001926 -0.000000331 0.000000654 41 1 0.000001273 -0.000000215 0.000000434 42 1 0.000000325 -0.000000891 -0.000000047 43 1 -0.000000459 -0.000001161 -0.000000390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002330 RMS 0.000000734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000046 RMS 0.000000011 Search for a local minimum. Step number 57 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 57 DE= 4.27D-11 DEPred=-1.58D-11 R=-2.70D+00 Trust test=-2.70D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00033 0.00294 0.00355 0.00638 0.00921 Eigenvalues --- 0.01184 0.01468 0.01512 0.01601 0.01734 Eigenvalues --- 0.01758 0.01794 0.01955 0.02011 0.02016 Eigenvalues --- 0.02019 0.02074 0.02083 0.02088 0.02128 Eigenvalues --- 0.02133 0.02153 0.02160 0.02168 0.02249 Eigenvalues --- 0.02310 0.02326 0.02413 0.02432 0.02444 Eigenvalues --- 0.02590 0.03909 0.04352 0.04765 0.05165 Eigenvalues --- 0.05471 0.06475 0.06717 0.07143 0.07473 Eigenvalues --- 0.07804 0.08263 0.09419 0.11796 0.12851 Eigenvalues --- 0.14431 0.15310 0.15809 0.15957 0.15988 Eigenvalues --- 0.15999 0.16005 0.16007 0.16050 0.16134 Eigenvalues --- 0.16286 0.17497 0.18862 0.19701 0.22027 Eigenvalues --- 0.22485 0.22919 0.23074 0.23193 0.23792 Eigenvalues --- 0.23956 0.24169 0.24375 0.24674 0.24955 Eigenvalues --- 0.25010 0.25121 0.25365 0.25761 0.25963 Eigenvalues --- 0.26623 0.28475 0.31164 0.33277 0.34174 Eigenvalues --- 0.34423 0.34683 0.35032 0.35048 0.35293 Eigenvalues --- 0.35386 0.35413 0.35497 0.35574 0.35741 Eigenvalues --- 0.35946 0.36046 0.36327 0.36796 0.38390 Eigenvalues --- 0.39398 0.39771 0.40523 0.41496 0.41922 Eigenvalues --- 0.42432 0.42619 0.44315 0.44855 0.45016 Eigenvalues --- 0.45453 0.45911 0.46137 0.46234 0.47811 Eigenvalues --- 0.48135 0.49363 0.50530 0.50674 0.51332 Eigenvalues --- 0.52297 0.52947 0.53600 0.54510 0.55860 Eigenvalues --- 0.58943 0.65544 1.25724 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-3.02697030D-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: 0.63102 0.36898 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001585 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 3.38081 -0.00000 -0.00000 0.00000 -0.00000 3.38081 R2 3.20006 -0.00000 0.00000 -0.00000 0.00000 3.20006 R3 2.56551 0.00000 0.00000 -0.00000 -0.00000 2.56551 R4 2.61888 0.00000 -0.00000 0.00000 -0.00000 2.61888 R5 1.83169 0.00000 0.00000 -0.00000 -0.00000 1.83169 R6 2.68135 -0.00000 -0.00000 0.00000 -0.00000 2.68135 R7 2.57927 -0.00000 -0.00000 0.00000 -0.00000 2.57927 R8 2.50311 0.00000 0.00000 -0.00000 0.00000 2.50311 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 2.55463 0.00000 -0.00000 0.00000 0.00000 2.55463 R12 2.73978 -0.00000 0.00000 -0.00000 0.00000 2.73978 R13 2.54527 -0.00000 -0.00000 -0.00000 -0.00000 2.54527 R14 2.53648 0.00000 0.00000 0.00000 0.00000 2.53648 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 -0.00000 -0.00000 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 2.96816 -0.00000 0.00000 -0.00000 0.00000 2.96816 R22 2.80833 -0.00000 -0.00000 0.00000 -0.00000 2.80833 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 2.62670 R26 2.04579 -0.00000 -0.00000 0.00000 -0.00000 2.04579 R27 2.64246 -0.00000 -0.00000 0.00000 0.00000 2.64246 R28 2.62420 -0.00000 -0.00000 -0.00000 -0.00000 2.62420 R29 2.05904 -0.00000 -0.00000 0.00000 -0.00000 2.05904 R30 2.59130 0.00000 0.00000 -0.00000 0.00000 2.59130 R31 2.61180 -0.00000 0.00000 0.00000 0.00000 2.61180 R32 2.04862 -0.00000 -0.00000 0.00000 0.00000 2.04862 R33 2.66260 0.00000 0.00000 -0.00000 0.00000 2.66260 R34 2.04247 -0.00000 0.00000 0.00000 0.00000 2.04247 R35 2.78839 0.00000 0.00000 -0.00000 0.00000 2.78839 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 1.90966 0.00000 0.00000 0.00000 0.00000 1.90966 A3 1.78924 0.00000 0.00000 -0.00000 -0.00000 1.78924 A4 1.78549 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 2.11333 A7 2.25802 0.00000 0.00000 -0.00000 0.00000 2.25802 A8 1.96367 0.00000 0.00000 0.00000 0.00000 1.96367 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 2.12174 -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 -0.00000 -0.00000 2.14130 A15 1.96608 0.00000 -0.00000 0.00000 -0.00000 1.96608 A16 1.87672 -0.00000 -0.00000 0.00000 -0.00000 1.87672 A17 1.90431 0.00000 0.00000 -0.00000 0.00000 1.90432 A18 1.91815 -0.00000 -0.00000 0.00000 0.00000 1.91815 A19 1.88414 0.00000 0.00000 -0.00000 -0.00000 1.88414 A20 1.91424 -0.00000 0.00000 -0.00000 0.00000 1.91424 A21 1.83067 0.00000 0.00000 -0.00000 0.00000 1.83067 A22 1.95405 -0.00000 0.00000 -0.00000 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0.00000 0.05837 D59 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D60 -0.04556 -0.00000 0.00000 -0.00000 -0.00000 -0.04556 D61 0.05053 -0.00000 0.00000 -0.00000 0.00000 0.05053 D62 -3.13752 -0.00000 0.00000 -0.00000 -0.00000 -3.13752 D63 -3.11542 0.00000 -0.00000 0.00000 0.00000 -3.11542 D64 0.07331 0.00000 -0.00000 0.00000 0.00000 0.07331 D65 0.07329 0.00000 -0.00000 0.00000 0.00000 0.07329 D66 -3.02116 0.00000 -0.00000 0.00000 0.00000 -3.02116 D67 -0.03429 -0.00000 0.00000 -0.00000 -0.00000 -0.03429 D68 3.05789 -0.00000 0.00000 -0.00000 -0.00000 3.05789 D69 3.07057 0.00000 0.00000 -0.00000 -0.00000 3.07057 D70 -0.03123 -0.00000 -0.00000 -0.00000 -0.00000 -0.03123 D71 0.06481 -0.00000 0.00000 0.00000 0.00000 0.06481 D72 -3.12964 -0.00000 0.00000 0.00000 0.00000 -3.12964 D73 -3.07518 -0.00000 0.00000 0.00000 0.00000 -3.07518 D74 0.01356 -0.00000 0.00000 0.00000 0.00000 0.01356 D75 0.00378 0.00000 -0.00000 -0.00000 -0.00000 0.00378 D76 3.13672 0.00000 0.00000 0.00000 0.00000 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-0.00337 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 3.13938 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 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.937975D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176694 5.334114 7.729666 2 9 0 -0.350239 7.448847 1.367157 3 9 0 2.902100 10.173458 4.808731 4 8 0 2.670617 5.922652 5.014238 5 1 0 1.722398 5.726679 4.969564 6 7 0 5.256574 6.050114 1.667678 7 7 0 4.960324 8.130418 2.528370 8 7 0 4.756778 7.180519 3.485721 9 7 0 1.853441 7.720870 8.754257 10 7 0 -0.050924 9.151663 15.999476 11 6 0 5.256021 7.399782 1.464390 12 6 0 4.935176 5.952677 2.948984 13 6 0 4.376923 7.547803 4.835838 14 6 0 2.858119 7.325573 5.114051 15 6 0 1.977219 8.111074 4.077691 16 6 0 1.169405 7.414359 3.168655 17 6 0 0.428547 8.136948 2.240718 18 6 0 0.421763 9.535103 2.219573 19 6 0 1.247671 10.223558 3.098381 20 6 0 2.010417 9.506297 3.983879 21 6 0 2.502282 7.840481 6.461921 22 6 0 2.169715 7.117856 7.592156 23 6 0 1.760465 5.492727 9.363432 24 6 0 1.630343 6.842887 9.744712 25 6 0 1.271650 7.317443 11.095043 26 6 0 1.089207 6.424427 12.164652 27 6 0 0.749185 6.891365 13.427712 28 6 0 0.586033 8.270404 13.641431 29 6 0 0.767981 9.172694 12.578731 30 6 0 1.107487 8.695579 11.320537 31 6 0 0.234674 8.756464 14.942664 32 1 0 5.485478 7.855352 0.510737 33 1 0 4.821720 5.044085 3.521133 34 1 0 1.137524 6.332840 3.132674 35 1 0 -0.267751 10.037161 1.541537 36 1 0 2.501600 8.917422 6.586178 37 1 0 1.622195 4.614117 9.977534 38 1 0 1.214205 5.357039 12.023982 39 1 0 0.610948 6.195767 14.247449 40 1 0 0.642422 10.236709 12.744392 41 1 0 1.248230 9.386068 10.497894 42 1 0 4.628704 8.596354 4.973004 43 1 0 4.941679 6.938253 5.544476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165124 0.000000 3 F 5.698888 5.463118 0.000000 4 O 2.822036 4.975544 4.262062 0.000000 5 H 2.824651 4.498781 4.603413 0.969288 0.000000 6 N 6.837106 5.786460 5.693130 4.231180 4.847418 7 N 6.528506 5.478599 3.689221 4.036896 4.713974 8 N 5.298784 5.535516 3.761365 2.875876 3.677350 9 N 2.617419 7.713589 4.762568 4.229552 4.279938 10 N 9.376871 14.734108 11.618829 11.768974 11.684782 11 C 7.280311 5.607318 4.941543 4.633319 5.250905 12 C 5.553987 5.716320 5.040541 3.065029 3.802073 13 C 4.256250 5.864094 3.011628 2.363138 3.221936 14 C 3.357334 4.934367 2.864543 1.418911 1.966520 15 C 4.592191 3.633538 2.375553 2.479337 2.558459 16 C 5.113206 2.357096 3.647563 2.808025 2.529297 17 C 6.406281 1.357608 4.106158 4.197904 3.863942 18 C 7.147672 2.382240 3.641883 5.090903 4.874238 19 C 6.798422 3.639983 2.380114 4.918646 4.893732 20 C 5.609427 4.080813 1.385851 3.786821 3.916637 21 C 2.827554 5.852083 2.887156 2.408774 2.702500 22 C 1.789048 6.723864 4.197684 2.885321 3.002242 23 C 1.693398 8.498347 6.630074 4.464158 4.400256 24 C 2.575909 8.629793 6.088841 4.930151 4.904736 25 C 4.009795 9.863040 7.094569 6.393649 6.344698 26 C 4.694732 10.941085 8.452892 7.340371 7.256519 27 C 6.077050 12.123386 9.470692 8.684287 8.593247 28 C 6.789769 12.337316 9.327506 9.180734 9.108410 29 C 6.342917 11.398310 8.119661 8.450110 8.407458 30 C 5.033587 10.136522 6.914361 7.064128 7.037566 31 C 8.216523 13.650874 10.574480 10.608390 10.528800 32 H 8.331725 5.912217 5.524511 5.651575 6.210730 33 H 4.979159 6.096856 5.626128 2.761971 3.488507 34 H 4.817641 2.564363 4.546784 2.461485 2.020811 35 H 8.147816 2.595493 4.554239 6.133746 5.855965 36 H 3.775344 6.126000 2.212995 3.386474 3.660796 37 H 2.424618 9.277111 7.698114 5.238870 5.131042 38 H 4.400916 10.972286 8.837801 7.181752 7.082351 39 H 6.758365 12.976749 10.495752 9.464091 9.355988 40 H 7.178921 11.755809 8.251355 9.081847 9.052882 41 H 4.994343 9.469863 5.976776 6.639949 6.646683 42 H 4.924810 6.253702 2.344228 3.314286 4.084319 43 H 3.872139 6.761294 3.894580 2.543683 3.487434 6 7 8 9 10 6 N 0.000000 7 N 2.270731 0.000000 8 N 2.198384 1.363913 0.000000 9 N 8.036936 6.970088 6.039769 0.000000 10 N 15.594537 14.409242 13.549667 7.626728 0.000000 11 C 1.364892 1.324130 2.093586 8.051262 15.572460 12 C 1.324589 2.218130 1.351854 6.806232 14.332134 13 C 3.613046 2.450348 1.449829 4.663895 12.116312 14 C 4.388265 3.428234 2.505475 3.796938 11.414448 15 C 4.561786 3.361501 2.990370 4.694449 12.137758 16 C 4.562789 3.910725 3.608941 5.635673 13.005284 17 C 5.290851 4.540903 4.604169 6.680541 13.804454 18 C 5.985410 4.760991 5.093088 6.931323 13.793339 19 C 5.961196 4.299994 4.660896 6.214446 13.010518 20 C 5.277076 3.565600 3.633167 5.095968 12.196289 21 C 5.811739 4.647457 3.791578 2.385395 9.960071 22 C 6.765221 5.869814 4.853826 1.346898 8.930321 23 C 8.471015 7.994660 6.809847 2.311787 7.791407 24 C 8.889124 8.051218 7.004538 1.342247 6.875986 25 C 10.313145 9.362432 8.370582 2.445509 5.400651 26 C 11.300156 10.523967 9.452332 3.727682 4.841859 27 C 12.622308 11.750089 10.723226 4.873257 3.516119 28 C 13.042791 11.943791 11.032742 5.078659 2.596673 29 C 12.204469 10.939462 10.127294 4.232330 3.517463 30 C 10.834717 9.615923 8.774798 2.844697 4.841735 31 C 14.448843 13.298060 12.417510 6.479910 1.163874 32 H 2.156338 2.102925 3.136389 9.009185 16.499492 33 H 2.153251 3.245033 2.137714 6.584940 14.011563 34 H 4.380950 4.267349 3.733926 5.834497 13.225459 35 H 6.814003 5.651751 6.098045 7.866892 14.486654 36 H 6.324791 4.809418 4.208977 2.559768 9.756046 37 H 9.182838 8.888055 7.652167 3.346908 7.723499 38 H 11.138857 10.577886 9.422144 4.085024 5.639528 39 H 13.410955 12.648983 11.574646 5.834800 3.499284 40 H 12.708721 11.289281 10.582590 4.870030 3.500518 41 H 10.255151 8.880857 8.145239 2.485847 5.657752 42 H 4.219329 2.510638 2.057426 4.771419 11.991263 43 H 3.989676 3.243224 2.081190 4.522433 11.795436 11 12 13 14 15 11 C 0.000000 12 C 2.097873 0.000000 13 C 3.487318 2.533040 0.000000 14 C 4.367547 3.299473 1.559984 0.000000 15 C 4.252743 3.831732 2.578884 1.570682 0.000000 16 C 4.427771 4.045467 3.617385 2.577636 1.401543 17 C 4.944755 5.057904 4.761451 3.849311 2.402816 18 C 5.338534 5.808331 5.141740 4.381308 2.810676 19 C 5.168221 5.644505 4.468852 3.880050 2.440056 20 C 4.617269 4.717355 3.187771 2.598354 1.398767 21 C 5.722990 4.671563 2.498816 1.486104 2.456311 22 C 6.866898 5.528514 3.557233 2.580320 3.657186 23 C 8.845939 7.171854 5.618567 4.756197 5.902693 24 C 9.056457 7.608963 5.669008 4.814919 5.817539 25 C 10.422643 9.035613 6.990954 6.187828 7.097247 26 C 11.524290 9.997128 8.110644 7.324758 8.308567 27 C 12.794183 11.322870 9.349421 8.587962 9.508872 28 C 13.070849 11.773501 9.614128 8.875319 9.665708 29 C 12.116695 10.975703 8.695811 7.968813 8.651993 30 C 10.771865 9.605083 7.352409 6.592579 7.318258 31 C 14.447089 13.183486 10.989404 10.272854 11.022732 32 H 1.081503 3.141346 4.475487 5.326742 5.009635 33 H 3.157232 1.079707 2.862672 3.405628 4.219877 34 H 4.569852 3.821051 3.856242 2.805677 2.181802 35 H 6.121583 6.762719 6.214686 5.466867 3.896380 36 H 6.010223 5.285942 2.907986 2.197327 2.686574 37 H 9.666346 7.884675 6.529324 5.703768 6.867525 38 H 11.489737 9.826291 8.153014 7.370531 8.444551 39 H 13.654046 12.100139 10.226876 9.473395 10.438347 40 H 12.512870 11.520881 9.149969 8.462041 9.022844 41 H 10.080274 9.075670 6.725088 5.985244 6.586049 42 H 3.759745 3.343593 1.087046 2.183976 2.840327 43 H 4.118121 2.776325 1.092093 2.162522 3.509272 16 17 18 19 20 16 C 0.000000 17 C 1.389990 0.000000 18 C 2.440754 1.398331 0.000000 19 C 2.811168 2.400103 1.388668 0.000000 20 C 2.397519 2.723241 2.374327 1.371259 0.000000 21 C 3.578232 4.712412 5.019743 4.308887 3.026146 22 C 4.544877 5.719100 6.145167 5.539817 4.330091 23 C 6.512856 7.713557 8.316710 7.867311 6.716458 24 C 6.616916 7.709010 8.083095 7.466532 6.358098 25 C 7.927641 8.932048 9.187726 8.508389 7.476999 26 C 9.050655 10.092257 10.441570 9.831367 8.790426 27 C 10.280971 11.260688 11.520371 10.864947 9.880007 28 C 10.523886 11.402581 11.492837 10.742834 9.839949 29 C 9.581358 10.395311 10.371276 9.550469 8.690593 30 C 8.252184 9.122288 9.165292 8.364103 7.436336 31 C 11.887062 12.718522 12.748268 11.977711 11.127015 32 H 5.087975 5.352074 5.602044 5.501211 5.183087 33 H 4.368277 5.523154 6.420508 6.307098 5.294232 34 H 1.082586 2.133785 3.405958 3.892428 3.399606 35 H 3.404706 2.141144 1.089599 2.180599 3.381850 36 H 3.964013 4.877469 4.875909 3.929765 2.712930 37 H 7.376124 8.584489 9.265155 8.884191 7.746485 38 H 9.091281 10.200853 10.686937 10.166144 9.082595 39 H 11.159594 12.164006 12.484261 11.871404 10.874695 40 H 9.996906 10.713632 10.550487 9.664990 8.896713 41 H 7.590231 8.391254 8.320809 7.446757 6.559556 42 H 4.076707 5.031676 5.114781 4.194447 2.943092 43 H 4.483442 5.720144 6.182899 5.515642 4.197929 21 22 23 24 25 21 C 0.000000 22 C 1.382107 0.000000 23 C 3.805393 2.438432 0.000000 24 C 3.540084 2.236074 1.408985 0.000000 25 C 4.822225 3.621681 2.562617 1.475553 0.000000 26 C 6.043437 4.749321 3.027455 2.514765 1.405285 27 C 7.245441 6.010234 4.415568 3.787251 2.428138 28 C 7.443266 6.358470 5.234124 4.279346 2.803978 29 C 6.495996 5.572535 4.986515 3.768731 2.428368 30 C 5.126675 4.185494 3.809843 2.487784 1.406078 31 C 8.826328 7.775563 6.641373 5.712124 4.236777 32 H 6.657047 7.853960 9.890801 10.057508 11.404966 33 H 4.674169 5.282696 6.610977 7.221738 8.668060 34 H 3.901209 4.644206 6.317926 6.649968 8.024136 35 H 6.058768 7.146579 9.270793 9.005456 10.051672 36 H 1.084085 2.088200 4.471125 3.878031 4.939897 37 H 4.852166 3.501216 1.080831 2.240912 2.946130 38 H 6.226006 4.863594 2.719437 2.752451 2.170117 39 H 8.179039 6.897313 5.066486 4.661820 3.410622 40 H 6.976420 6.213325 5.931802 4.635957 3.411509 41 H 4.500063 3.799636 4.087480 2.679750 2.153218 42 H 2.703681 3.884913 6.093863 5.902035 7.098225 43 H 2.757966 3.450947 5.176301 5.349394 6.664960 26 27 28 29 30 26 C 0.000000 27 C 1.388872 0.000000 28 C 2.416959 1.405006 0.000000 29 C 2.797789 2.434253 1.405903 0.000000 30 C 2.423013 2.797097 2.416451 1.387788 0.000000 31 C 3.726389 2.457315 1.432799 2.458829 3.726300 32 H 12.537483 13.791664 14.021126 13.024080 11.692929 33 H 9.515640 10.869143 11.435497 10.747943 9.378679 34 H 9.032571 10.317488 10.700106 9.870630 8.522003 35 H 11.302378 12.337396 12.257970 11.119339 9.965941 36 H 6.271303 7.347275 7.339252 6.243500 4.940336 37 H 2.888734 4.225131 5.278845 5.317569 4.327460 38 H 1.083849 2.130928 3.390934 3.881506 3.413512 39 H 2.149200 1.083944 2.161480 3.416339 3.881033 40 H 3.881908 3.416087 2.161993 1.084129 2.149123 41 H 3.402159 3.880260 3.400740 2.146171 1.083202 42 H 8.304524 9.457259 9.570322 8.548944 7.259477 43 H 7.676736 8.928863 9.290153 8.478987 7.152070 31 32 33 34 35 31 C 0.000000 32 H 15.383870 0.000000 33 H 12.855897 4.172084 0.000000 34 H 12.089869 5.300689 3.922383 0.000000 35 H 13.471556 6.238790 7.399482 4.269486 0.000000 36 H 8.660007 6.851460 5.457123 4.524097 5.862723 37 H 6.613378 10.726174 7.218514 7.073968 10.205261 38 H 4.586313 12.531567 9.241782 8.945022 11.575033 39 H 2.679938 14.670124 11.580623 11.128086 13.302956 40 H 2.681377 13.371178 11.379735 10.386070 11.241539 41 H 4.602138 10.956308 8.960906 7.973765 9.107056 42 H 10.896204 4.603800 3.842369 4.549577 6.150298 43 H 10.667132 5.145417 2.774198 4.544767 7.263946 36 37 38 39 40 36 H 0.000000 37 H 5.549151 0.000000 38 H 6.625966 2.215026 0.000000 39 H 8.347278 4.664377 2.451773 0.000000 40 H 6.566633 6.342634 4.965592 4.311540 0.000000 41 H 4.134258 4.814784 4.308500 4.964203 2.477367 42 H 2.688864 7.067011 8.477515 10.388480 8.886827 43 H 3.310021 6.006046 7.640569 9.749270 9.011227 41 42 43 41 H 0.000000 42 H 6.525003 0.000000 43 H 6.646030 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): 0.3099656 0.0578090 0.0546211 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 2787.7255670046 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-59935.chk" B after Tr= 0.000023 -0.000013 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2935. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2867 1378. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 921. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2928 230. Error on total polarization charges = 0.01041 SCF Done: E(RB3LYP) = -1754.75209946 A.U. after 5 cycles NFock= 5 Conv=0.40D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001068 -0.000000167 -0.000000442 2 9 -0.000000608 0.000002342 0.000000221 3 9 0.000001084 -0.000000002 0.000000394 4 8 -0.000001037 0.000000096 -0.000000367 5 1 -0.000001136 0.000000598 -0.000000311 6 7 -0.000001298 -0.000000606 -0.000000552 7 7 -0.000000153 -0.000000558 -0.000000186 8 7 -0.000000534 -0.000000705 -0.000000341 9 7 0.000000244 -0.000000199 0.000000071 10 7 0.000001679 -0.000000594 0.000000528 11 6 -0.000000629 -0.000000522 -0.000000334 12 6 -0.000001225 -0.000000682 -0.000000596 13 6 -0.000000225 -0.000000728 -0.000000204 14 6 -0.000000302 -0.000000033 -0.000000103 15 6 -0.000000005 0.000000686 0.000000118 16 6 -0.000000470 0.000001211 0.000000046 17 6 -0.000000187 0.000001732 0.000000265 18 6 0.000000537 0.000001791 0.000000534 19 6 0.000001014 0.000001177 0.000000638 20 6 0.000000712 0.000000671 0.000000387 21 6 0.000000084 -0.000000082 0.000000016 22 6 -0.000000172 -0.000000127 -0.000000107 23 6 -0.000000834 -0.000000251 -0.000000351 24 6 -0.000000102 -0.000000265 -0.000000083 25 6 0.000000269 -0.000000348 0.000000031 26 6 -0.000000079 -0.000000448 -0.000000118 27 6 0.000000282 -0.000000510 0.000000005 28 6 0.000001004 -0.000000463 0.000000277 29 6 0.000001355 -0.000000375 0.000000447 30 6 0.000000986 -0.000000300 0.000000329 31 6 0.000001386 -0.000000558 0.000000378 32 1 -0.000000485 -0.000000475 -0.000000279 33 1 -0.000001628 -0.000000696 -0.000000752 34 1 -0.000001009 0.000001237 -0.000000140 35 1 0.000000715 0.000002269 0.000000691 36 1 0.000000647 -0.000000114 0.000000218 37 1 -0.000001221 -0.000000309 -0.000000514 38 1 -0.000000637 -0.000000487 -0.000000331 39 1 0.000000007 -0.000000605 -0.000000112 40 1 0.000001917 -0.000000342 0.000000649 41 1 0.000001264 -0.000000214 0.000000427 42 1 0.000000324 -0.000000888 -0.000000050 43 1 -0.000000466 -0.000001157 -0.000000397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002342 RMS 0.000000734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000047 RMS 0.000000010 Search for a local minimum. Step number 58 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 58 DE= -3.68D-11 DEPred=-3.94D-12 R= 9.35D+00 Trust test= 9.35D+00 RLast= 5.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00037 0.00294 0.00353 0.00649 0.00919 Eigenvalues --- 0.01180 0.01468 0.01514 0.01601 0.01734 Eigenvalues --- 0.01758 0.01794 0.01954 0.02004 0.02016 Eigenvalues --- 0.02019 0.02074 0.02083 0.02088 0.02128 Eigenvalues --- 0.02133 0.02151 0.02159 0.02167 0.02249 Eigenvalues --- 0.02315 0.02329 0.02413 0.02432 0.02441 Eigenvalues --- 0.02591 0.03913 0.04352 0.04757 0.05164 Eigenvalues --- 0.05467 0.06470 0.06693 0.07135 0.07457 Eigenvalues --- 0.07794 0.08263 0.09414 0.11675 0.12848 Eigenvalues --- 0.14358 0.15282 0.15792 0.15957 0.15987 Eigenvalues --- 0.15999 0.16005 0.16007 0.16044 0.16135 Eigenvalues --- 0.16279 0.17498 0.18864 0.19628 0.22027 Eigenvalues --- 0.22483 0.22920 0.23065 0.23190 0.23793 Eigenvalues --- 0.23964 0.24163 0.24380 0.24665 0.24945 Eigenvalues --- 0.25014 0.25121 0.25368 0.25761 0.25955 Eigenvalues --- 0.26625 0.28456 0.31175 0.33270 0.34225 Eigenvalues --- 0.34414 0.34650 0.34983 0.35040 0.35289 Eigenvalues --- 0.35387 0.35412 0.35490 0.35567 0.35729 Eigenvalues --- 0.35948 0.36040 0.36302 0.36595 0.38389 Eigenvalues --- 0.39399 0.39785 0.40493 0.41486 0.41923 Eigenvalues --- 0.42391 0.42636 0.44251 0.44855 0.45000 Eigenvalues --- 0.45394 0.45914 0.46138 0.46226 0.47794 Eigenvalues --- 0.48138 0.49345 0.50513 0.50675 0.51303 Eigenvalues --- 0.52199 0.52955 0.53609 0.54504 0.55847 Eigenvalues --- 0.58963 0.65608 1.25699 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.17777601D-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: 0.65185 0.34815 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000552 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 3.38081 0.00000 0.00000 -0.00000 0.00000 3.38081 R2 3.20006 0.00000 -0.00000 0.00000 -0.00000 3.20006 R3 2.56551 -0.00000 0.00000 0.00000 0.00000 2.56551 R4 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R5 1.83169 -0.00000 0.00000 -0.00000 -0.00000 1.83169 R6 2.68135 0.00000 0.00000 -0.00000 0.00000 2.68135 R7 2.57927 0.00000 0.00000 0.00000 0.00000 2.57927 R8 2.50311 -0.00000 -0.00000 -0.00000 -0.00000 2.50311 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 2.55463 -0.00000 -0.00000 0.00000 0.00000 2.55463 R12 2.73978 0.00000 -0.00000 0.00000 0.00000 2.73978 R13 2.54527 0.00000 0.00000 0.00000 0.00000 2.54527 R14 2.53648 -0.00000 -0.00000 0.00000 -0.00000 2.53648 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 -0.00000 0.00000 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 2.96816 0.00000 -0.00000 0.00000 0.00000 2.96816 R22 2.80833 -0.00000 0.00000 -0.00000 0.00000 2.80833 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 2.62670 R26 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 R27 2.64246 0.00000 -0.00000 0.00000 0.00000 2.64246 R28 2.62420 0.00000 0.00000 0.00000 0.00000 2.62420 R29 2.05904 0.00000 0.00000 0.00000 0.00000 2.05904 R30 2.59130 -0.00000 -0.00000 -0.00000 -0.00000 2.59130 R31 2.61180 -0.00000 -0.00000 -0.00000 -0.00000 2.61180 R32 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R33 2.66260 -0.00000 -0.00000 -0.00000 -0.00000 2.66260 R34 2.04247 0.00000 -0.00000 -0.00000 -0.00000 2.04247 R35 2.78839 -0.00000 -0.00000 -0.00000 -0.00000 2.78839 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 1.90966 -0.00000 -0.00000 -0.00000 -0.00000 1.90966 A3 1.78924 0.00000 0.00000 0.00000 0.00000 1.78924 A4 1.78549 -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 2.11333 A7 2.25802 -0.00000 -0.00000 -0.00000 -0.00000 2.25802 A8 1.96367 0.00000 -0.00000 0.00000 -0.00000 1.96367 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 2.12174 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 -0.00000 -0.00000 2.14130 A15 1.96608 -0.00000 0.00000 -0.00000 -0.00000 1.96608 A16 1.87672 0.00000 0.00000 -0.00000 0.00000 1.87672 A17 1.90432 -0.00000 -0.00000 0.00000 -0.00000 1.90431 A18 1.91815 0.00000 -0.00000 -0.00000 -0.00000 1.91815 A19 1.88414 0.00000 0.00000 0.00000 0.00000 1.88414 A20 1.91424 -0.00000 -0.00000 0.00000 0.00000 1.91424 A21 1.83067 -0.00000 -0.00000 0.00000 0.00000 1.83067 A22 1.95405 0.00000 0.00000 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-0.00337 D95 -0.00086 -0.00000 -0.00000 -0.00000 -0.00000 -0.00087 D96 3.14108 -0.00000 0.00000 -0.00000 0.00000 3.14108 D97 3.13938 -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 -0.00029 -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 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-7.803534D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176690 5.334115 7.729665 2 9 0 -0.350238 7.448851 1.367154 3 9 0 2.902102 10.173458 4.808731 4 8 0 2.670614 5.922652 5.014237 5 1 0 1.722395 5.726680 4.969563 6 7 0 5.256574 6.050111 1.667679 7 7 0 4.960325 8.130415 2.528371 8 7 0 4.756778 7.180517 3.485722 9 7 0 1.853440 7.720870 8.754257 10 7 0 -0.050922 9.151661 15.999477 11 6 0 5.256022 7.399779 1.464391 12 6 0 4.935175 5.952675 2.948985 13 6 0 4.376922 7.547801 4.835839 14 6 0 2.858118 7.325573 5.114051 15 6 0 1.977219 8.111076 4.077690 16 6 0 1.169405 7.414361 3.168653 17 6 0 0.428548 8.136951 2.240716 18 6 0 0.421767 9.535106 2.219571 19 6 0 1.247674 10.223560 3.098380 20 6 0 2.010419 9.506298 3.983879 21 6 0 2.502281 7.840482 6.461921 22 6 0 2.169713 7.117856 7.592156 23 6 0 1.760462 5.492727 9.363432 24 6 0 1.630342 6.842887 9.744712 25 6 0 1.271650 7.317443 11.095043 26 6 0 1.089217 6.424427 12.164654 27 6 0 0.749196 6.891365 13.427714 28 6 0 0.586034 8.270403 13.641431 29 6 0 0.767973 9.172693 12.578730 30 6 0 1.107477 8.695578 11.320535 31 6 0 0.234676 8.756463 14.942665 32 1 0 5.485481 7.855349 0.510738 33 1 0 4.821717 5.044083 3.521135 34 1 0 1.137523 6.332843 3.132672 35 1 0 -0.267747 10.037165 1.541534 36 1 0 2.501599 8.917422 6.586177 37 1 0 1.622191 4.614117 9.977533 38 1 0 1.214223 5.357041 12.023985 39 1 0 0.610966 6.195768 14.247453 40 1 0 0.642406 10.236707 12.744390 41 1 0 1.248213 9.386067 10.497891 42 1 0 4.628704 8.596353 4.973005 43 1 0 4.941677 6.938251 5.544477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165125 0.000000 3 F 5.698888 5.463118 0.000000 4 O 2.822036 4.975544 4.262062 0.000000 5 H 2.824651 4.498781 4.603413 0.969288 0.000000 6 N 6.837105 5.786460 5.693131 4.231180 4.847418 7 N 6.528506 5.478598 3.689221 4.036896 4.713974 8 N 5.298783 5.535516 3.761366 2.875876 3.677350 9 N 2.617419 7.713590 4.762568 4.229552 4.279938 10 N 9.376871 14.734111 11.618830 11.768974 11.684783 11 C 7.280310 5.607318 4.941543 4.633319 5.250905 12 C 5.553986 5.716320 5.040541 3.065029 3.802073 13 C 4.256249 5.864094 3.011628 2.363138 3.221936 14 C 3.357334 4.934367 2.864543 1.418911 1.966520 15 C 4.592192 3.633538 2.375553 2.479337 2.558459 16 C 5.113206 2.357096 3.647563 2.808025 2.529297 17 C 6.406282 1.357608 4.106158 4.197904 3.863943 18 C 7.147673 2.382240 3.641883 5.090903 4.874239 19 C 6.798423 3.639983 2.380114 4.918646 4.893732 20 C 5.609427 4.080813 1.385851 3.786821 3.916637 21 C 2.827554 5.852083 2.887156 2.408774 2.702500 22 C 1.789048 6.723865 4.197684 2.885321 3.002242 23 C 1.693398 8.498348 6.630074 4.464158 4.400257 24 C 2.575909 8.629795 6.088841 4.930151 4.904736 25 C 4.009795 9.863043 7.094570 6.393649 6.344699 26 C 4.694731 10.941091 8.452892 7.340371 7.256521 27 C 6.077049 12.123392 9.470692 8.684287 8.593248 28 C 6.789768 12.337319 9.327507 9.180734 9.108410 29 C 6.342917 11.398309 8.119662 8.450110 8.407457 30 C 5.033587 10.136521 6.914362 7.064128 7.037565 31 C 8.216523 13.650877 10.574481 10.608390 10.528800 32 H 8.331724 5.912216 5.524511 5.651575 6.210730 33 H 4.979158 6.096856 5.626128 2.761971 3.488507 34 H 4.817641 2.564363 4.546784 2.461485 2.020811 35 H 8.147817 2.595493 4.554239 6.133746 5.855965 36 H 3.775344 6.126000 2.212995 3.386474 3.660796 37 H 2.424619 9.277112 7.698114 5.238870 5.131042 38 H 4.400915 10.972295 8.837800 7.181752 7.082354 39 H 6.758365 12.976757 10.495751 9.464091 9.355990 40 H 7.178921 11.755806 8.251357 9.081847 9.052880 41 H 4.994343 9.469858 5.976778 6.639949 6.646681 42 H 4.924810 6.253701 2.344227 3.314286 4.084319 43 H 3.872138 6.761294 3.894580 2.543683 3.487435 6 7 8 9 10 6 N 0.000000 7 N 2.270731 0.000000 8 N 2.198384 1.363914 0.000000 9 N 8.036936 6.970087 6.039769 0.000000 10 N 15.594536 14.409242 13.549666 7.626728 0.000000 11 C 1.364892 1.324130 2.093586 8.051261 15.572459 12 C 1.324589 2.218130 1.351854 6.806231 14.332133 13 C 3.613046 2.450348 1.449829 4.663895 12.116311 14 C 4.388265 3.428234 2.505475 3.796938 11.414448 15 C 4.561786 3.361501 2.990370 4.694450 12.137759 16 C 4.562789 3.910725 3.608941 5.635674 13.005286 17 C 5.290851 4.540902 4.604169 6.680543 13.804457 18 C 5.985410 4.760990 5.093088 6.931325 13.793342 19 C 5.961196 4.299993 4.660896 6.214447 13.010520 20 C 5.277076 3.565600 3.633167 5.095969 12.196291 21 C 5.811739 4.647457 3.791578 2.385395 9.960072 22 C 6.765221 5.869813 4.853826 1.346898 8.930321 23 C 8.471014 7.994659 6.809846 2.311787 7.791407 24 C 8.889123 8.051217 7.004537 1.342247 6.875986 25 C 10.313144 9.362432 8.370581 2.445509 5.400651 26 C 11.300153 10.523964 9.452329 3.727681 4.841859 27 C 12.622305 11.750087 10.723223 4.873257 3.516119 28 C 13.042790 11.943790 11.032741 5.078659 2.596673 29 C 12.204470 10.939464 10.127295 4.232331 3.517463 30 C 10.834719 9.615924 8.774799 2.844697 4.841735 31 C 14.448842 13.298059 12.417509 6.479910 1.163874 32 H 2.156338 2.102925 3.136389 9.009185 16.499492 33 H 2.153251 3.245033 2.137714 6.584939 14.011561 34 H 4.380950 4.267349 3.733926 5.834498 13.225461 35 H 6.814003 5.651750 6.098045 7.866894 14.486658 36 H 6.324791 4.809419 4.208977 2.559768 9.756047 37 H 9.182837 8.888054 7.652166 3.346908 7.723498 38 H 11.138852 10.577882 9.422139 4.085023 5.639528 39 H 13.410951 12.648979 11.574642 5.834799 3.499284 40 H 12.708723 11.289284 10.582593 4.870031 3.500518 41 H 10.255154 8.880860 8.145243 2.485848 5.657751 42 H 4.219329 2.510638 2.057426 4.771418 11.991262 43 H 3.989676 3.243224 2.081190 4.522431 11.795434 11 12 13 14 15 11 C 0.000000 12 C 2.097873 0.000000 13 C 3.487318 2.533040 0.000000 14 C 4.367547 3.299473 1.559984 0.000000 15 C 4.252743 3.831732 2.578884 1.570682 0.000000 16 C 4.427771 4.045467 3.617385 2.577636 1.401543 17 C 4.944755 5.057904 4.761451 3.849311 2.402816 18 C 5.338533 5.808331 5.141740 4.381308 2.810676 19 C 5.168221 5.644505 4.468852 3.880050 2.440056 20 C 4.617270 4.717355 3.187770 2.598354 1.398767 21 C 5.722990 4.671563 2.498816 1.486104 2.456312 22 C 6.866898 5.528513 3.557233 2.580320 3.657186 23 C 8.845938 7.171853 5.618566 4.756197 5.902694 24 C 9.056456 7.608962 5.669007 4.814919 5.817539 25 C 10.422642 9.035611 6.990953 6.187828 7.097248 26 C 11.524287 9.997124 8.110641 7.324758 8.308569 27 C 12.794181 11.322867 9.349418 8.587962 9.508874 28 C 13.070849 11.773500 9.614127 8.875319 9.665709 29 C 12.116697 10.975704 8.695812 7.968814 8.651993 30 C 10.771866 9.605084 7.352411 6.592580 7.318258 31 C 14.447088 13.183484 10.989403 10.272855 11.022733 32 H 1.081503 3.141346 4.475487 5.326742 5.009635 33 H 3.157232 1.079707 2.862672 3.405628 4.219878 34 H 4.569852 3.821051 3.856242 2.805677 2.181802 35 H 6.121583 6.762719 6.214686 5.466867 3.896380 36 H 6.010223 5.285942 2.907986 2.197327 2.686574 37 H 9.666345 7.884674 6.529323 5.703768 6.867526 38 H 11.489733 9.826286 8.153008 7.370530 8.444553 39 H 13.654042 12.100135 10.226871 9.473394 10.438349 40 H 12.512873 11.520883 9.149972 8.462042 9.022844 41 H 10.080277 9.075673 6.725092 5.985245 6.586048 42 H 3.759745 3.343593 1.087046 2.183976 2.840327 43 H 4.118121 2.776325 1.092093 2.162522 3.509272 16 17 18 19 20 16 C 0.000000 17 C 1.389990 0.000000 18 C 2.440754 1.398331 0.000000 19 C 2.811168 2.400103 1.388668 0.000000 20 C 2.397519 2.723241 2.374327 1.371259 0.000000 21 C 3.578232 4.712412 5.019743 4.308887 3.026147 22 C 4.544877 5.719101 6.145168 5.539817 4.330092 23 C 6.512857 7.713559 8.316711 7.867312 6.716459 24 C 6.616917 7.709012 8.083096 7.466533 6.358098 25 C 7.927642 8.932050 9.187728 8.508391 7.477000 26 C 9.050659 10.092262 10.441575 9.831370 8.790428 27 C 10.280974 11.260693 11.520376 10.864951 9.880009 28 C 10.523888 11.402584 11.492839 10.742836 9.839951 29 C 9.581358 10.395311 10.371276 9.550469 8.690594 30 C 8.252184 9.122287 9.165291 8.364103 7.436337 31 C 11.887064 12.718525 12.748271 11.977713 11.127017 32 H 5.087975 5.352074 5.602044 5.501210 5.183087 33 H 4.368277 5.523155 6.420508 6.307098 5.294232 34 H 1.082586 2.133785 3.405958 3.892428 3.399606 35 H 3.404706 2.141144 1.089599 2.180599 3.381850 36 H 3.964014 4.877469 4.875909 3.929765 2.712930 37 H 7.376125 8.584490 9.265157 8.884192 7.746486 38 H 9.091286 10.200860 10.686944 10.166148 9.082598 39 H 11.159598 12.164012 12.484267 11.871409 10.874697 40 H 9.996904 10.713630 10.550485 9.664990 8.896713 41 H 7.590228 8.391250 8.320806 7.446755 6.559555 42 H 4.076707 5.031676 5.114781 4.194447 2.943092 43 H 4.483442 5.720144 6.182899 5.515641 4.197929 21 22 23 24 25 21 C 0.000000 22 C 1.382107 0.000000 23 C 3.805393 2.438432 0.000000 24 C 3.540084 2.236074 1.408985 0.000000 25 C 4.822225 3.621681 2.562617 1.475553 0.000000 26 C 6.043437 4.749321 3.027455 2.514765 1.405285 27 C 7.245441 6.010233 4.415568 3.787251 2.428138 28 C 7.443266 6.358470 5.234123 4.279346 2.803978 29 C 6.495996 5.572535 4.986515 3.768731 2.428368 30 C 5.126676 4.185494 3.809842 2.487784 1.406078 31 C 8.826328 7.775563 6.641373 5.712124 4.236777 32 H 6.657047 7.853960 9.890800 10.057507 11.404965 33 H 4.674169 5.282696 6.610976 7.221737 8.668058 34 H 3.901209 4.644207 6.317927 6.649969 8.024137 35 H 6.058768 7.146580 9.270794 9.005458 10.051675 36 H 1.084085 2.088200 4.471125 3.878031 4.939897 37 H 4.852166 3.501216 1.080831 2.240912 2.946129 38 H 6.226005 4.863594 2.719437 2.752450 2.170117 39 H 8.179039 6.897313 5.066485 4.661820 3.410622 40 H 6.976421 6.213325 5.931802 4.635957 3.411509 41 H 4.500064 3.799636 4.087480 2.679751 2.153218 42 H 2.703681 3.884912 6.093862 5.902034 7.098224 43 H 2.757966 3.450946 5.176300 5.349393 6.664958 26 27 28 29 30 26 C 0.000000 27 C 1.388872 0.000000 28 C 2.416959 1.405006 0.000000 29 C 2.797789 2.434253 1.405903 0.000000 30 C 2.423013 2.797097 2.416451 1.387788 0.000000 31 C 3.726389 2.457315 1.432799 2.458829 3.726300 32 H 12.537481 13.791662 14.021125 13.024082 11.692930 33 H 9.515636 10.869140 11.435495 10.747944 9.378680 34 H 9.032575 10.317491 10.700107 9.870629 8.522002 35 H 11.302384 12.337403 12.257973 11.119339 9.965940 36 H 6.271303 7.347275 7.339253 6.243501 4.940338 37 H 2.888734 4.225130 5.278844 5.317568 4.327460 38 H 1.083849 2.130928 3.390934 3.881506 3.413512 39 H 2.149200 1.083944 2.161480 3.416339 3.881033 40 H 3.881908 3.416087 2.161993 1.084129 2.149123 41 H 3.402159 3.880260 3.400740 2.146171 1.083202 42 H 8.304520 9.457256 9.570321 8.548946 7.259479 43 H 7.676731 8.928859 9.290152 8.478989 7.152072 31 32 33 34 35 31 C 0.000000 32 H 15.383870 0.000000 33 H 12.855896 4.172084 0.000000 34 H 12.089871 5.300689 3.922383 0.000000 35 H 13.471560 6.238789 7.399482 4.269486 0.000000 36 H 8.660007 6.851461 5.457123 4.524097 5.862724 37 H 6.613377 10.726174 7.218512 7.073969 10.205263 38 H 4.586313 12.531562 9.241776 8.945028 11.575041 39 H 2.679938 14.670121 11.580618 11.128091 13.302964 40 H 2.681377 13.371181 11.379737 10.386068 11.241537 41 H 4.602138 10.956311 8.960908 7.973762 9.107052 42 H 10.896203 4.603800 3.842369 4.549577 6.150298 43 H 10.667131 5.145417 2.774198 4.544767 7.263946 36 37 38 39 40 36 H 0.000000 37 H 5.549151 0.000000 38 H 6.625965 2.215026 0.000000 39 H 8.347277 4.664377 2.451773 0.000000 40 H 6.566634 6.342633 4.965592 4.311540 0.000000 41 H 4.134260 4.814783 4.308500 4.964203 2.477367 42 H 2.688864 7.067010 8.477509 10.388476 8.886831 43 H 3.310021 6.006044 7.640561 9.749263 9.011231 41 42 43 41 H 0.000000 42 H 6.525009 0.000000 43 H 6.646035 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): 0.3099657 0.0578090 0.0546211 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 2787.7255562278 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-59935.chk" B after Tr= -0.000008 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 1789. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1959 48. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1789. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3229 998. Error on total polarization charges = 0.01041 SCF Done: E(RB3LYP) = -1754.75209946 A.U. after 2 cycles NFock= 2 Conv=0.83D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001035 -0.000000211 -0.000000569 2 9 -0.000000591 0.000002373 0.000000254 3 9 0.000001018 -0.000000078 0.000000318 4 8 -0.000001003 0.000000083 -0.000000379 5 1 -0.000001160 0.000000608 -0.000000301 6 7 -0.000001314 -0.000000629 -0.000000532 7 7 -0.000000142 -0.000000528 -0.000000212 8 7 -0.000000532 -0.000000732 -0.000000346 9 7 0.000000220 -0.000000066 0.000000125 10 7 0.000001692 -0.000000611 0.000000480 11 6 -0.000000633 -0.000000502 -0.000000325 12 6 -0.000001206 -0.000000694 -0.000000614 13 6 -0.000000233 -0.000000727 -0.000000203 14 6 -0.000000244 -0.000000101 -0.000000209 15 6 -0.000000071 0.000000883 0.000000055 16 6 -0.000000506 0.000001162 0.000000023 17 6 -0.000000159 0.000001819 0.000000253 18 6 0.000000706 0.000002126 0.000000708 19 6 0.000001004 0.000000333 0.000000658 20 6 0.000000635 0.000001079 0.000000294 21 6 0.000000123 -0.000000019 -0.000000087 22 6 -0.000000190 -0.000000219 -0.000000062 23 6 -0.000000865 -0.000000243 -0.000000224 24 6 -0.000000131 -0.000000348 0.000000030 25 6 0.000000271 -0.000000341 0.000000030 26 6 -0.000000075 -0.000000441 -0.000000166 27 6 0.000000292 -0.000000648 -0.000000025 28 6 0.000001023 -0.000000471 0.000000199 29 6 0.000001380 -0.000000295 0.000000348 30 6 0.000001002 -0.000000335 0.000000309 31 6 0.000001318 -0.000000465 0.000000634 32 1 -0.000000486 -0.000000476 -0.000000280 33 1 -0.000001627 -0.000000689 -0.000000752 34 1 -0.000001005 0.000001224 -0.000000138 35 1 0.000000717 0.000002233 0.000000708 36 1 0.000000641 -0.000000037 0.000000229 37 1 -0.000001225 -0.000000346 -0.000000495 38 1 -0.000000651 -0.000000490 -0.000000329 39 1 -0.000000012 -0.000000611 -0.000000086 40 1 0.000001924 -0.000000326 0.000000670 41 1 0.000001275 -0.000000208 0.000000434 42 1 0.000000321 -0.000000867 -0.000000044 43 1 -0.000000465 -0.000001168 -0.000000380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002373 RMS 0.000000742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000521 RMS 0.000000066 Search for a local minimum. Step number 59 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 59 Trust test= 0.00D+00 RLast= 1.77D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 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 --- 0.00032 0.00305 0.00353 0.00648 0.00919 Eigenvalues --- 0.01183 0.01468 0.01512 0.01600 0.01734 Eigenvalues --- 0.01758 0.01795 0.01956 0.02013 0.02016 Eigenvalues --- 0.02019 0.02071 0.02083 0.02089 0.02128 Eigenvalues --- 0.02133 0.02152 0.02160 0.02168 0.02250 Eigenvalues --- 0.02313 0.02327 0.02413 0.02432 0.02444 Eigenvalues --- 0.02595 0.03921 0.04362 0.04765 0.05169 Eigenvalues --- 0.05474 0.06472 0.06716 0.07142 0.07491 Eigenvalues --- 0.07784 0.08263 0.09416 0.11467 0.12825 Eigenvalues --- 0.14497 0.15384 0.15801 0.15956 0.15988 Eigenvalues --- 0.15999 0.16006 0.16008 0.16048 0.16140 Eigenvalues --- 0.16283 0.17478 0.18970 0.19701 0.22028 Eigenvalues --- 0.22484 0.22914 0.23067 0.23177 0.23795 Eigenvalues --- 0.23957 0.24168 0.24385 0.24668 0.24959 Eigenvalues --- 0.25016 0.25128 0.25393 0.25761 0.25966 Eigenvalues --- 0.26632 0.28468 0.31196 0.33263 0.34133 Eigenvalues --- 0.34419 0.34663 0.35023 0.35040 0.35291 Eigenvalues --- 0.35387 0.35413 0.35497 0.35573 0.35737 Eigenvalues --- 0.35939 0.36046 0.36325 0.36735 0.38380 Eigenvalues --- 0.39404 0.39813 0.40473 0.41519 0.41921 Eigenvalues --- 0.42485 0.42551 0.44315 0.44884 0.44995 Eigenvalues --- 0.45454 0.45915 0.46132 0.46232 0.47957 Eigenvalues --- 0.48280 0.49329 0.50534 0.50733 0.51315 Eigenvalues --- 0.52255 0.52925 0.53601 0.54568 0.55854 Eigenvalues --- 0.58953 0.65535 1.25713 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-3.21204990D-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: 0.36550 0.63450 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000356 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38081 0.00000 -0.00000 0.00000 0.00000 3.38081 R2 3.20006 0.00000 0.00000 0.00000 0.00000 3.20006 R3 2.56551 -0.00000 -0.00000 -0.00000 -0.00000 2.56551 R4 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R5 1.83169 0.00000 0.00000 0.00000 0.00000 1.83169 R6 2.68135 0.00000 -0.00000 0.00000 0.00000 2.68135 R7 2.57927 0.00000 -0.00000 0.00000 0.00000 2.57927 R8 2.50311 -0.00000 0.00000 -0.00000 -0.00000 2.50311 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 2.55463 0.00000 -0.00000 0.00000 0.00000 2.55463 R12 2.73978 0.00000 -0.00000 0.00000 0.00000 2.73978 R13 2.54527 0.00000 -0.00000 0.00000 -0.00000 2.54527 R14 2.53648 0.00000 0.00000 0.00000 0.00000 2.53648 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 -0.00000 -0.00000 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 2.96816 0.00000 -0.00000 0.00000 0.00000 2.96816 R22 2.80833 0.00000 -0.00000 0.00000 0.00000 2.80833 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 2.62670 R26 2.04579 0.00000 -0.00000 0.00000 0.00000 2.04579 R27 2.64246 -0.00000 -0.00000 0.00000 0.00000 2.64246 R28 2.62420 -0.00000 -0.00000 -0.00000 -0.00000 2.62420 R29 2.05904 -0.00000 -0.00000 -0.00000 -0.00000 2.05904 R30 2.59130 -0.00000 0.00000 -0.00000 -0.00000 2.59130 R31 2.61180 0.00000 0.00000 0.00000 0.00000 2.61180 R32 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R33 2.66260 0.00000 0.00000 -0.00000 -0.00000 2.66260 R34 2.04247 0.00000 0.00000 0.00000 0.00000 2.04247 R35 2.78839 -0.00000 0.00000 -0.00000 0.00000 2.78839 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 1.90966 -0.00000 0.00000 -0.00000 -0.00000 1.90966 A3 1.78924 0.00000 -0.00000 0.00000 0.00000 1.78924 A4 1.78549 -0.00000 0.00000 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0.00000 -3.12847 D41 2.00105 0.00000 0.00000 0.00000 0.00000 2.00105 D42 -1.09004 0.00000 0.00000 0.00000 0.00000 -1.09004 D43 -2.18443 0.00000 0.00000 0.00000 0.00000 -2.18443 D44 1.00766 0.00000 0.00000 0.00000 0.00000 1.00766 D45 0.12740 -0.00000 -0.00000 -0.00000 -0.00000 0.12740 D46 -3.01582 -0.00000 -0.00000 0.00000 -0.00000 -3.01582 D47 -1.90364 -0.00000 -0.00000 -0.00000 -0.00000 -1.90364 D48 1.23633 -0.00000 -0.00000 -0.00000 -0.00000 1.23633 D49 2.27392 -0.00000 -0.00000 -0.00000 -0.00000 2.27392 D50 -0.86930 -0.00000 -0.00000 -0.00000 -0.00000 -0.86930 D51 -3.11223 -0.00000 -0.00000 0.00000 -0.00000 -3.11223 D52 -0.02213 -0.00000 -0.00000 -0.00000 -0.00000 -0.02213 D53 -0.01904 -0.00000 0.00000 0.00000 0.00000 -0.01904 D54 3.07105 -0.00000 -0.00000 -0.00000 -0.00000 3.07105 D55 0.04797 0.00000 0.00000 0.00000 0.00000 0.04797 D56 -3.13257 0.00000 0.00000 0.00000 0.00000 -3.13257 D57 -3.04428 0.00000 0.00000 0.00000 0.00000 -3.04428 D58 0.05837 0.00000 0.00000 0.00000 0.00000 0.05837 D59 -3.14069 0.00000 -0.00000 0.00000 0.00000 -3.14069 D60 -0.04556 -0.00000 -0.00000 -0.00000 -0.00000 -0.04556 D61 0.05053 0.00000 0.00000 0.00000 0.00000 0.05053 D62 -3.13752 -0.00000 -0.00000 0.00000 -0.00000 -3.13752 D63 -3.11542 -0.00000 0.00000 -0.00000 0.00000 -3.11542 D64 0.07331 -0.00000 0.00000 0.00000 0.00000 0.07331 D65 0.07329 0.00000 0.00000 0.00000 0.00000 0.07329 D66 -3.02116 0.00000 0.00000 0.00000 0.00000 -3.02116 D67 -0.03429 -0.00000 -0.00000 -0.00000 -0.00000 -0.03429 D68 3.05789 -0.00000 -0.00000 -0.00000 -0.00000 3.05789 D69 3.07057 -0.00000 -0.00000 -0.00000 -0.00000 3.07057 D70 -0.03123 0.00000 -0.00000 0.00000 0.00000 -0.03123 D71 0.06481 -0.00000 0.00000 0.00000 0.00000 0.06481 D72 -3.12964 0.00000 0.00000 0.00000 0.00000 -3.12964 D73 -3.07518 -0.00000 0.00000 0.00000 0.00000 -3.07518 D74 0.01356 -0.00000 0.00000 0.00000 0.00000 0.01356 D75 0.00378 0.00000 -0.00000 -0.00000 -0.00000 0.00378 D76 3.13672 -0.00000 0.00000 -0.00000 -0.00000 3.13672 D77 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-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 3.13938 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 -0.00029 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.101832D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176693 5.334115 7.729666 2 9 0 -0.350240 7.448849 1.367157 3 9 0 2.902102 10.173459 4.808730 4 8 0 2.670616 5.922652 5.014237 5 1 0 1.722398 5.726680 4.969565 6 7 0 5.256574 6.050112 1.667679 7 7 0 4.960325 8.130416 2.528370 8 7 0 4.756778 7.180518 3.485721 9 7 0 1.853441 7.720870 8.754257 10 7 0 -0.050925 9.151662 15.999476 11 6 0 5.256021 7.399779 1.464390 12 6 0 4.935176 5.952676 2.948985 13 6 0 4.376923 7.547803 4.835838 14 6 0 2.858119 7.325573 5.114051 15 6 0 1.977219 8.111075 4.077690 16 6 0 1.169405 7.414360 3.168654 17 6 0 0.428547 8.136950 2.240718 18 6 0 0.421764 9.535104 2.219572 19 6 0 1.247672 10.223559 3.098381 20 6 0 2.010418 9.506298 3.983879 21 6 0 2.502282 7.840482 6.461921 22 6 0 2.169715 7.117856 7.592156 23 6 0 1.760464 5.492727 9.363432 24 6 0 1.630343 6.842887 9.744712 25 6 0 1.271650 7.317442 11.095043 26 6 0 1.089211 6.424427 12.164652 27 6 0 0.749189 6.891364 13.427712 28 6 0 0.586033 8.270403 13.641431 29 6 0 0.767978 9.172694 12.578730 30 6 0 1.107483 8.695578 11.320536 31 6 0 0.234674 8.756463 14.942664 32 1 0 5.485479 7.855349 0.510736 33 1 0 4.821720 5.044084 3.521135 34 1 0 1.137523 6.332842 3.132674 35 1 0 -0.267750 10.037163 1.541537 36 1 0 2.501600 8.917422 6.586178 37 1 0 1.622194 4.614117 9.977534 38 1 0 1.214212 5.357040 12.023983 39 1 0 0.610954 6.195767 14.247451 40 1 0 0.642415 10.236708 12.744391 41 1 0 1.248224 9.386067 10.497893 42 1 0 4.628704 8.596354 4.973003 43 1 0 4.941678 6.938253 5.544476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165124 0.000000 3 F 5.698889 5.463118 0.000000 4 O 2.822036 4.975544 4.262062 0.000000 5 H 2.824650 4.498781 4.603413 0.969288 0.000000 6 N 6.837105 5.786462 5.693131 4.231179 4.847418 7 N 6.528506 5.478599 3.689221 4.036895 4.713974 8 N 5.298784 5.535517 3.761366 2.875875 3.677350 9 N 2.617419 7.713589 4.762569 4.229552 4.279937 10 N 9.376872 14.734108 11.618831 11.768975 11.684782 11 C 7.280310 5.607319 4.941543 4.633319 5.250905 12 C 5.553986 5.716322 5.040541 3.065029 3.802073 13 C 4.256250 5.864095 3.011628 2.363138 3.221936 14 C 3.357334 4.934367 2.864543 1.418911 1.966520 15 C 4.592192 3.633538 2.375553 2.479338 2.558460 16 C 5.113206 2.357096 3.647563 2.808025 2.529297 17 C 6.406282 1.357608 4.106158 4.197904 3.863943 18 C 7.147672 2.382240 3.641883 5.090903 4.874239 19 C 6.798422 3.639983 2.380114 4.918645 4.893732 20 C 5.609428 4.080814 1.385851 3.786821 3.916637 21 C 2.827554 5.852083 2.887157 2.408774 2.702500 22 C 1.789048 6.723864 4.197685 2.885321 3.002241 23 C 1.693398 8.498347 6.630075 4.464158 4.400256 24 C 2.575909 8.629793 6.088842 4.930151 4.904735 25 C 4.009795 9.863041 7.094571 6.393649 6.344698 26 C 4.694732 10.941086 8.452893 7.340372 7.256519 27 C 6.077050 12.123388 9.470693 8.684287 8.593247 28 C 6.789769 12.337316 9.327507 9.180735 9.108409 29 C 6.342917 11.398308 8.119662 8.450110 8.407457 30 C 5.033587 10.136521 6.914362 7.064128 7.037565 31 C 8.216523 13.650874 10.574481 10.608390 10.528799 32 H 8.331724 5.912217 5.524511 5.651574 6.210729 33 H 4.979158 6.096858 5.626128 2.761971 3.488507 34 H 4.817641 2.564364 4.546784 2.461485 2.020811 35 H 8.147816 2.595493 4.554239 6.133747 5.855966 36 H 3.775344 6.126000 2.212995 3.386474 3.660796 37 H 2.424619 9.277111 7.698115 5.238870 5.131042 38 H 4.400916 10.972289 8.837802 7.181752 7.082352 39 H 6.758365 12.976751 10.495753 9.464091 9.355988 40 H 7.178921 11.755806 8.251357 9.081847 9.052880 41 H 4.994343 9.469860 5.976777 6.639949 6.646681 42 H 4.924810 6.253702 2.344227 3.314286 4.084319 43 H 3.872139 6.761294 3.894580 2.543683 3.487435 6 7 8 9 10 6 N 0.000000 7 N 2.270731 0.000000 8 N 2.198384 1.363914 0.000000 9 N 8.036936 6.970088 6.039769 0.000000 10 N 15.594537 14.409243 13.549667 7.626728 0.000000 11 C 1.364892 1.324130 2.093586 8.051262 15.572460 12 C 1.324589 2.218130 1.351854 6.806232 14.332133 13 C 3.613046 2.450348 1.449829 4.663895 12.116312 14 C 4.388265 3.428234 2.505475 3.796938 11.414448 15 C 4.561787 3.361501 2.990370 4.694450 12.137758 16 C 4.562790 3.910726 3.608942 5.635673 13.005284 17 C 5.290852 4.540903 4.604170 6.680542 13.804455 18 C 5.985411 4.760991 5.093089 6.931324 13.793340 19 C 5.961196 4.299993 4.660896 6.214446 13.010518 20 C 5.277076 3.565600 3.633167 5.095969 12.196290 21 C 5.811739 4.647457 3.791578 2.385395 9.960072 22 C 6.765221 5.869814 4.853826 1.346898 8.930321 23 C 8.471014 7.994660 6.809847 2.311787 7.791407 24 C 8.889123 8.051218 7.004538 1.342247 6.875986 25 C 10.313145 9.362433 8.370582 2.445509 5.400651 26 C 11.300154 10.523966 9.452331 3.727682 4.841859 27 C 12.622306 11.750089 10.723226 4.873257 3.516120 28 C 13.042791 11.943791 11.032742 5.078659 2.596673 29 C 12.204469 10.939464 10.127295 4.232330 3.517463 30 C 10.834718 9.615924 8.774798 2.844697 4.841735 31 C 14.448842 13.298060 12.417510 6.479910 1.163874 32 H 2.156338 2.102925 3.136389 9.009185 16.499493 33 H 2.153251 3.245033 2.137714 6.584940 14.011562 34 H 4.380951 4.267349 3.733926 5.834497 13.225459 35 H 6.814004 5.651751 6.098046 7.866893 14.486654 36 H 6.324791 4.809419 4.208978 2.559769 9.756047 37 H 9.182837 8.888055 7.652167 3.346908 7.723499 38 H 11.138855 10.577885 9.422142 4.085023 5.639528 39 H 13.410953 12.648982 11.574645 5.834800 3.499284 40 H 12.708722 11.289283 10.582592 4.870030 3.500518 41 H 10.255153 8.880859 8.145241 2.485847 5.657752 42 H 4.219329 2.510638 2.057426 4.771419 11.991264 43 H 3.989676 3.243224 2.081190 4.522432 11.795435 11 12 13 14 15 11 C 0.000000 12 C 2.097873 0.000000 13 C 3.487318 2.533040 0.000000 14 C 4.367547 3.299473 1.559984 0.000000 15 C 4.252743 3.831733 2.578884 1.570682 0.000000 16 C 4.427772 4.045468 3.617386 2.577636 1.401543 17 C 4.944756 5.057905 4.761451 3.849311 2.402816 18 C 5.338535 5.808332 5.141740 4.381308 2.810676 19 C 5.168221 5.644505 4.468852 3.880049 2.440056 20 C 4.617270 4.717356 3.187770 2.598354 1.398767 21 C 5.722990 4.671563 2.498816 1.486104 2.456311 22 C 6.866898 5.528514 3.557233 2.580321 3.657186 23 C 8.845939 7.171854 5.618567 4.756198 5.902694 24 C 9.056457 7.608962 5.669008 4.814919 5.817539 25 C 10.422643 9.035612 6.990954 6.187829 7.097248 26 C 11.524289 9.997126 8.110644 7.324759 8.308568 27 C 12.794183 11.322869 9.349421 8.587962 9.508873 28 C 13.070849 11.773500 9.614128 8.875319 9.665708 29 C 12.116696 10.975703 8.695812 7.968814 8.651993 30 C 10.771866 9.605083 7.352410 6.592580 7.318258 31 C 14.447089 13.183485 10.989404 10.272855 11.022733 32 H 1.081503 3.141346 4.475487 5.326742 5.009635 33 H 3.157232 1.079707 2.862672 3.405628 4.219878 34 H 4.569853 3.821052 3.856243 2.805677 2.181802 35 H 6.121584 6.762721 6.214686 5.466867 3.896380 36 H 6.010223 5.285942 2.907986 2.197327 2.686574 37 H 9.666345 7.884674 6.529324 5.703768 6.867526 38 H 11.489736 9.826289 8.153013 7.370531 8.444552 39 H 13.654045 12.100137 10.226875 9.473395 10.438348 40 H 12.512871 11.520882 9.149971 8.462041 9.022844 41 H 10.080276 9.075671 6.725090 5.985245 6.586049 42 H 3.759745 3.343593 1.087046 2.183976 2.840327 43 H 4.118121 2.776325 1.092093 2.162522 3.509272 16 17 18 19 20 16 C 0.000000 17 C 1.389990 0.000000 18 C 2.440754 1.398331 0.000000 19 C 2.811167 2.400102 1.388668 0.000000 20 C 2.397519 2.723241 2.374327 1.371259 0.000000 21 C 3.578232 4.712412 5.019743 4.308886 3.026147 22 C 4.544877 5.719100 6.145167 5.539817 4.330092 23 C 6.512856 7.713558 8.316710 7.867312 6.716459 24 C 6.616916 7.709010 8.083095 7.466532 6.358098 25 C 7.927641 8.932049 9.187726 8.508390 7.477000 26 C 9.050656 10.092259 10.441572 9.831368 8.790427 27 C 10.280972 11.260690 11.520372 10.864948 9.880008 28 C 10.523886 11.402581 11.492837 10.742834 9.839950 29 C 9.581358 10.395310 10.371276 9.550469 8.690594 30 C 8.252184 9.122287 9.165291 8.364103 7.436336 31 C 11.887063 12.718522 12.748268 11.977712 11.127016 32 H 5.087976 5.352074 5.602045 5.501211 5.183088 33 H 4.368278 5.523156 6.420509 6.307098 5.294232 34 H 1.082587 2.133785 3.405958 3.892427 3.399606 35 H 3.404706 2.141144 1.089599 2.180599 3.381850 36 H 3.964013 4.877469 4.875909 3.929765 2.712930 37 H 7.376125 8.584489 9.265156 8.884191 7.746486 38 H 9.091283 10.200855 10.686939 10.166145 9.082597 39 H 11.159595 12.164008 12.484263 11.871406 10.874696 40 H 9.996904 10.713630 10.550486 9.664990 8.896713 41 H 7.590229 8.391252 8.320808 7.446756 6.559556 42 H 4.076707 5.031676 5.114780 4.194446 2.943091 43 H 4.483442 5.720144 6.182900 5.515641 4.197928 21 22 23 24 25 21 C 0.000000 22 C 1.382108 0.000000 23 C 3.805393 2.438432 0.000000 24 C 3.540084 2.236074 1.408985 0.000000 25 C 4.822225 3.621681 2.562617 1.475553 0.000000 26 C 6.043437 4.749321 3.027455 2.514765 1.405285 27 C 7.245441 6.010234 4.415568 3.787251 2.428138 28 C 7.443266 6.358470 5.234124 4.279346 2.803978 29 C 6.495996 5.572535 4.986515 3.768731 2.428368 30 C 5.126675 4.185494 3.809842 2.487784 1.406078 31 C 8.826328 7.775563 6.641373 5.712124 4.236777 32 H 6.657047 7.853960 9.890801 10.057508 11.404966 33 H 4.674168 5.282696 6.610976 7.221737 8.668059 34 H 3.901209 4.644206 6.317926 6.649968 8.024136 35 H 6.058768 7.146579 9.270793 9.005457 10.051673 36 H 1.084085 2.088200 4.471125 3.878031 4.939897 37 H 4.852167 3.501216 1.080831 2.240912 2.946129 38 H 6.226006 4.863594 2.719437 2.752450 2.170117 39 H 8.179039 6.897313 5.066486 4.661820 3.410622 40 H 6.976420 6.213325 5.931802 4.635957 3.411509 41 H 4.500063 3.799636 4.087480 2.679751 2.153218 42 H 2.703681 3.884913 6.093864 5.902036 7.098226 43 H 2.757966 3.450947 5.176301 5.349394 6.664960 26 27 28 29 30 26 C 0.000000 27 C 1.388872 0.000000 28 C 2.416959 1.405007 0.000000 29 C 2.797789 2.434253 1.405903 0.000000 30 C 2.423013 2.797097 2.416451 1.387788 0.000000 31 C 3.726389 2.457315 1.432800 2.458829 3.726300 32 H 12.537483 13.791663 14.021126 13.024081 11.692930 33 H 9.515638 10.869141 11.435496 10.747943 9.378679 34 H 9.032572 10.317488 10.700105 9.870629 8.522002 35 H 11.302380 12.337398 12.257970 11.119338 9.965940 36 H 6.271304 7.347275 7.339253 6.243501 4.940337 37 H 2.888734 4.225131 5.278845 5.317569 4.327460 38 H 1.083849 2.130928 3.390934 3.881506 3.413512 39 H 2.149200 1.083944 2.161480 3.416339 3.881033 40 H 3.881908 3.416087 2.161993 1.084129 2.149123 41 H 3.402159 3.880260 3.400740 2.146171 1.083202 42 H 8.304523 9.457259 9.570323 8.548945 7.259478 43 H 7.676735 8.928862 9.290153 8.478988 7.152071 31 32 33 34 35 31 C 0.000000 32 H 15.383871 0.000000 33 H 12.855896 4.172084 0.000000 34 H 12.089869 5.300689 3.922385 0.000000 35 H 13.471556 6.238791 7.399483 4.269486 0.000000 36 H 8.660007 6.851461 5.457123 4.524096 5.862723 37 H 6.613378 10.726174 7.218512 7.073968 10.205262 38 H 4.586313 12.531565 9.241779 8.945024 11.575036 39 H 2.679938 14.670123 11.580620 11.128087 13.302958 40 H 2.681377 13.371180 11.379736 10.386068 11.241538 41 H 4.602138 10.956310 8.960906 7.973763 9.107054 42 H 10.896205 4.603800 3.842369 4.549577 6.150298 43 H 10.667132 5.145417 2.774198 4.544767 7.263946 36 37 38 39 40 36 H 0.000000 37 H 5.549152 0.000000 38 H 6.625966 2.215026 0.000000 39 H 8.347278 4.664377 2.451773 0.000000 40 H 6.566634 6.342633 4.965592 4.311540 0.000000 41 H 4.134259 4.814783 4.308500 4.964203 2.477367 42 H 2.688864 7.067011 8.477514 10.388480 8.886829 43 H 3.310020 6.006046 7.640566 9.749268 9.011229 41 42 43 41 H 0.000000 42 H 6.525006 0.000000 43 H 6.646032 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): 0.3099656 0.0578090 0.0546211 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 2787.7255132114 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-59935.chk" B after Tr= 0.000005 -0.000003 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 17. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1706 176. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 17. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2949 853. Error on total polarization charges = 0.01041 SCF Done: E(RB3LYP) = -1754.75209946 A.U. after 4 cycles NFock= 4 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 -0.000001087 -0.000000136 -0.000000365 2 9 -0.000000625 0.000002320 0.000000198 3 9 0.000001143 0.000000043 0.000000455 4 8 -0.000001059 0.000000124 -0.000000361 5 1 -0.000001123 0.000000592 -0.000000315 6 7 -0.000001285 -0.000000595 -0.000000604 7 7 -0.000000157 -0.000000603 -0.000000174 8 7 -0.000000538 -0.000000677 -0.000000323 9 7 0.000000253 -0.000000245 0.000000048 10 7 0.000001675 -0.000000589 0.000000545 11 6 -0.000000627 -0.000000536 -0.000000334 12 6 -0.000001230 -0.000000635 -0.000000589 13 6 -0.000000222 -0.000000728 -0.000000199 14 6 -0.000000338 -0.000000016 -0.000000090 15 6 0.000000032 0.000000568 0.000000166 16 6 -0.000000436 0.000001220 0.000000071 17 6 -0.000000187 0.000001741 0.000000270 18 6 0.000000476 0.000001674 0.000000482 19 6 0.000000994 0.000001509 0.000000598 20 6 0.000000704 0.000000497 0.000000394 21 6 0.000000060 -0.000000107 0.000000090 22 6 -0.000000157 -0.000000102 -0.000000138 23 6 -0.000000817 -0.000000275 -0.000000430 24 6 -0.000000094 -0.000000214 -0.000000141 25 6 0.000000270 -0.000000344 0.000000031 26 6 -0.000000085 -0.000000457 -0.000000101 27 6 0.000000267 -0.000000439 0.000000033 28 6 0.000000996 -0.000000471 0.000000318 29 6 0.000001347 -0.000000408 0.000000499 30 6 0.000000989 -0.000000287 0.000000328 31 6 0.000001418 -0.000000600 0.000000262 32 1 -0.000000486 -0.000000480 -0.000000273 33 1 -0.000001630 -0.000000711 -0.000000742 34 1 -0.000001010 0.000001248 -0.000000136 35 1 0.000000719 0.000002272 0.000000688 36 1 0.000000649 -0.000000148 0.000000210 37 1 -0.000001217 -0.000000296 -0.000000522 38 1 -0.000000636 -0.000000489 -0.000000332 39 1 0.000000012 -0.000000600 -0.000000129 40 1 0.000001919 -0.000000347 0.000000641 41 1 0.000001263 -0.000000218 0.000000427 42 1 0.000000327 -0.000000902 -0.000000052 43 1 -0.000000465 -0.000001155 -0.000000405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002320 RMS 0.000000735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000028 Search for a local minimum. Step number 60 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 60 DE= 1.96D-11 DEPred=-2.10D-12 R=-9.30D+00 Trust test=-9.30D+00 RLast= 1.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 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 0.00294 0.00355 0.00649 0.00918 Eigenvalues --- 0.01180 0.01468 0.01515 0.01601 0.01734 Eigenvalues --- 0.01758 0.01796 0.01954 0.02002 0.02017 Eigenvalues --- 0.02019 0.02074 0.02083 0.02089 0.02128 Eigenvalues --- 0.02133 0.02152 0.02159 0.02168 0.02249 Eigenvalues --- 0.02316 0.02331 0.02413 0.02431 0.02441 Eigenvalues --- 0.02595 0.03912 0.04356 0.04758 0.05168 Eigenvalues --- 0.05467 0.06469 0.06691 0.07138 0.07455 Eigenvalues --- 0.07790 0.08263 0.09413 0.11700 0.12843 Eigenvalues --- 0.14344 0.15291 0.15792 0.15957 0.15987 Eigenvalues --- 0.15999 0.16005 0.16007 0.16042 0.16136 Eigenvalues --- 0.16277 0.17505 0.18865 0.19607 0.22027 Eigenvalues --- 0.22481 0.22921 0.23061 0.23194 0.23793 Eigenvalues --- 0.23955 0.24156 0.24388 0.24664 0.24938 Eigenvalues --- 0.25013 0.25127 0.25371 0.25762 0.25953 Eigenvalues --- 0.26626 0.28451 0.31167 0.33278 0.34213 Eigenvalues --- 0.34409 0.34637 0.34994 0.35042 0.35287 Eigenvalues --- 0.35387 0.35413 0.35487 0.35564 0.35729 Eigenvalues --- 0.35945 0.36031 0.36299 0.36605 0.38380 Eigenvalues --- 0.39416 0.39802 0.40519 0.41496 0.41922 Eigenvalues --- 0.42376 0.42639 0.44304 0.44867 0.45024 Eigenvalues --- 0.45374 0.45922 0.46138 0.46232 0.47825 Eigenvalues --- 0.48153 0.49313 0.50513 0.50707 0.51299 Eigenvalues --- 0.52108 0.52928 0.53620 0.54521 0.55846 Eigenvalues --- 0.58963 0.65590 1.25702 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-6.01840609D-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: 0.62946 0.37054 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000131 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 3.38081 -0.00000 -0.00000 0.00000 -0.00000 3.38081 R2 3.20006 -0.00000 -0.00000 0.00000 -0.00000 3.20006 R3 2.56551 0.00000 0.00000 -0.00000 0.00000 2.56551 R4 2.61888 0.00000 0.00000 -0.00000 0.00000 2.61888 R5 1.83169 -0.00000 -0.00000 -0.00000 -0.00000 1.83169 R6 2.68135 -0.00000 -0.00000 -0.00000 -0.00000 2.68135 R7 2.57927 0.00000 -0.00000 0.00000 0.00000 2.57927 R8 2.50311 0.00000 0.00000 -0.00000 -0.00000 2.50311 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 2.55463 -0.00000 -0.00000 -0.00000 -0.00000 2.55463 R12 2.73978 0.00000 -0.00000 0.00000 0.00000 2.73978 R13 2.54527 -0.00000 0.00000 0.00000 0.00000 2.54527 R14 2.53648 -0.00000 -0.00000 0.00000 -0.00000 2.53648 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 -0.00000 0.00000 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 2.96816 -0.00000 -0.00000 0.00000 -0.00000 2.96816 R22 2.80833 -0.00000 -0.00000 0.00000 0.00000 2.80833 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 2.62670 R26 2.04579 -0.00000 -0.00000 0.00000 0.00000 2.04579 R27 2.64246 0.00000 -0.00000 0.00000 0.00000 2.64246 R28 2.62420 0.00000 0.00000 -0.00000 0.00000 2.62420 R29 2.05904 0.00000 0.00000 0.00000 0.00000 2.05904 R30 2.59130 0.00000 0.00000 -0.00000 -0.00000 2.59130 R31 2.61180 -0.00000 -0.00000 0.00000 -0.00000 2.61180 R32 2.04862 -0.00000 -0.00000 0.00000 -0.00000 2.04862 R33 2.66260 0.00000 0.00000 -0.00000 0.00000 2.66260 R34 2.04247 -0.00000 -0.00000 0.00000 -0.00000 2.04247 R35 2.78839 0.00000 -0.00000 -0.00000 -0.00000 2.78839 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 1.90966 0.00000 0.00000 -0.00000 0.00000 1.90966 A3 1.78924 -0.00000 -0.00000 -0.00000 -0.00000 1.78924 A4 1.78549 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 2.11333 A7 2.25802 0.00000 0.00000 -0.00000 -0.00000 2.25802 A8 1.96367 -0.00000 -0.00000 -0.00000 -0.00000 1.96367 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 2.12174 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 -0.00000 -0.00000 2.14130 A15 1.96608 -0.00000 -0.00000 -0.00000 -0.00000 1.96608 A16 1.87672 -0.00000 -0.00000 0.00000 -0.00000 1.87672 A17 1.90432 -0.00000 -0.00000 -0.00000 -0.00000 1.90431 A18 1.91815 0.00000 0.00000 -0.00000 -0.00000 1.91815 A19 1.88414 0.00000 0.00000 0.00000 0.00000 1.88414 A20 1.91424 -0.00000 0.00000 0.00000 0.00000 1.91424 A21 1.83067 0.00000 -0.00000 0.00000 0.00000 1.83067 A22 1.95405 0.00000 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0.00000 -0.00000 0.05837 D59 -3.14069 -0.00000 -0.00000 0.00000 0.00000 -3.14069 D60 -0.04556 0.00000 0.00000 -0.00000 0.00000 -0.04556 D61 0.05053 -0.00000 -0.00000 0.00000 -0.00000 0.05053 D62 -3.13752 0.00000 0.00000 -0.00000 -0.00000 -3.13752 D63 -3.11542 0.00000 -0.00000 -0.00000 -0.00000 -3.11542 D64 0.07331 -0.00000 -0.00000 0.00000 -0.00000 0.07331 D65 0.07329 -0.00000 -0.00000 0.00000 0.00000 0.07329 D66 -3.02116 -0.00000 -0.00000 0.00000 -0.00000 -3.02116 D67 -0.03429 0.00000 0.00000 -0.00000 -0.00000 -0.03429 D68 3.05789 0.00000 0.00000 -0.00000 0.00000 3.05789 D69 3.07057 0.00000 0.00000 -0.00000 -0.00000 3.07057 D70 -0.03123 -0.00000 -0.00000 0.00000 0.00000 -0.03123 D71 0.06481 0.00000 -0.00000 0.00000 -0.00000 0.06481 D72 -3.12964 -0.00000 -0.00000 0.00000 -0.00000 -3.12964 D73 -3.07518 0.00000 -0.00000 0.00000 0.00000 -3.07518 D74 0.01356 0.00000 -0.00000 0.00000 -0.00000 0.01356 D75 0.00378 -0.00000 0.00000 0.00000 0.00000 0.00378 D76 3.13672 0.00000 0.00000 0.00000 0.00000 3.13672 D77 -3.13170 -0.00000 0.00000 -0.00000 0.00000 -3.13170 D78 0.00124 0.00000 0.00000 -0.00000 0.00000 0.00124 D79 -3.09279 0.00000 0.00000 0.00000 0.00000 -3.09279 D80 0.04895 0.00000 0.00000 0.00000 0.00000 0.04895 D81 0.05793 0.00000 0.00000 0.00000 0.00000 0.05794 D82 -3.08351 0.00000 0.00000 0.00000 0.00000 -3.08351 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 -3.13542 0.00000 0.00000 0.00000 0.00000 -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 3.13687 -0.00000 -0.00000 -0.00000 -0.00000 3.13687 D94 -0.00337 -0.00000 -0.00000 -0.00000 -0.00000 -0.00337 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 3.13938 -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 -0.00029 -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 0.000001 0.000004 YES Predicted change in Energy=-2.500034D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176692 5.334115 7.729665 2 9 0 -0.350239 7.448849 1.367156 3 9 0 2.902102 10.173459 4.808731 4 8 0 2.670615 5.922652 5.014237 5 1 0 1.722397 5.726680 4.969564 6 7 0 5.256574 6.050111 1.667679 7 7 0 4.960325 8.130416 2.528370 8 7 0 4.756778 7.180518 3.485722 9 7 0 1.853440 7.720870 8.754257 10 7 0 -0.050924 9.151662 15.999477 11 6 0 5.256021 7.399779 1.464390 12 6 0 4.935176 5.952676 2.948985 13 6 0 4.376922 7.547802 4.835838 14 6 0 2.858119 7.325573 5.114051 15 6 0 1.977219 8.111076 4.077690 16 6 0 1.169405 7.414361 3.168654 17 6 0 0.428547 8.136950 2.240718 18 6 0 0.421765 9.535105 2.219572 19 6 0 1.247673 10.223559 3.098380 20 6 0 2.010419 9.506298 3.983879 21 6 0 2.502282 7.840482 6.461921 22 6 0 2.169714 7.117856 7.592156 23 6 0 1.760463 5.492727 9.363432 24 6 0 1.630343 6.842887 9.744712 25 6 0 1.271650 7.317442 11.095043 26 6 0 1.089213 6.424427 12.164653 27 6 0 0.749191 6.891365 13.427713 28 6 0 0.586034 8.270403 13.641431 29 6 0 0.767976 9.172694 12.578730 30 6 0 1.107481 8.695578 11.320536 31 6 0 0.234675 8.756463 14.942664 32 1 0 5.485479 7.855349 0.510737 33 1 0 4.821719 5.044084 3.521135 34 1 0 1.137523 6.332842 3.132674 35 1 0 -0.267749 10.037164 1.541536 36 1 0 2.501600 8.917422 6.586178 37 1 0 1.622193 4.614117 9.977533 38 1 0 1.214216 5.357040 12.023984 39 1 0 0.610958 6.195768 14.247452 40 1 0 0.642412 10.236708 12.744391 41 1 0 1.248220 9.386067 10.497892 42 1 0 4.628704 8.596354 4.973004 43 1 0 4.941678 6.938252 5.544476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165125 0.000000 3 F 5.698889 5.463118 0.000000 4 O 2.822036 4.975544 4.262062 0.000000 5 H 2.824650 4.498781 4.603413 0.969288 0.000000 6 N 6.837105 5.786462 5.693131 4.231180 4.847418 7 N 6.528506 5.478598 3.689221 4.036896 4.713974 8 N 5.298784 5.535517 3.761365 2.875876 3.677350 9 N 2.617419 7.713589 4.762569 4.229552 4.279937 10 N 9.376871 14.734109 11.618831 11.768975 11.684782 11 C 7.280310 5.607318 4.941543 4.633319 5.250905 12 C 5.553986 5.716321 5.040541 3.065029 3.802074 13 C 4.256250 5.864094 3.011628 2.363138 3.221936 14 C 3.357334 4.934367 2.864543 1.418911 1.966520 15 C 4.592192 3.633538 2.375553 2.479338 2.558460 16 C 5.113206 2.357096 3.647563 2.808025 2.529297 17 C 6.406282 1.357608 4.106158 4.197904 3.863943 18 C 7.147672 2.382240 3.641883 5.090903 4.874239 19 C 6.798422 3.639983 2.380114 4.918645 4.893732 20 C 5.609428 4.080814 1.385851 3.786821 3.916637 21 C 2.827554 5.852083 2.887157 2.408774 2.702500 22 C 1.789048 6.723864 4.197685 2.885321 3.002241 23 C 1.693398 8.498347 6.630075 4.464158 4.400256 24 C 2.575909 8.629794 6.088842 4.930151 4.904735 25 C 4.009795 9.863041 7.094571 6.393649 6.344698 26 C 4.694732 10.941088 8.452893 7.340372 7.256519 27 C 6.077050 12.123389 9.470693 8.684287 8.593247 28 C 6.789769 12.337317 9.327507 9.180735 9.108409 29 C 6.342917 11.398309 8.119663 8.450110 8.407457 30 C 5.033587 10.136521 6.914362 7.064128 7.037565 31 C 8.216523 13.650875 10.574481 10.608390 10.528799 32 H 8.331724 5.912216 5.524511 5.651574 6.210730 33 H 4.979158 6.096858 5.626128 2.761971 3.488507 34 H 4.817641 2.564364 4.546784 2.461485 2.020811 35 H 8.147816 2.595493 4.554239 6.133747 5.855966 36 H 3.775344 6.126000 2.212995 3.386474 3.660796 37 H 2.424619 9.277111 7.698115 5.238870 5.131042 38 H 4.400916 10.972291 8.837801 7.181752 7.082353 39 H 6.758365 12.976753 10.495752 9.464091 9.355989 40 H 7.178921 11.755806 8.251357 9.081847 9.052880 41 H 4.994343 9.469859 5.976778 6.639949 6.646681 42 H 4.924810 6.253702 2.344227 3.314286 4.084319 43 H 3.872138 6.761294 3.894580 2.543683 3.487435 6 7 8 9 10 6 N 0.000000 7 N 2.270731 0.000000 8 N 2.198384 1.363914 0.000000 9 N 8.036936 6.970088 6.039769 0.000000 10 N 15.594537 14.409243 13.549667 7.626728 0.000000 11 C 1.364892 1.324130 2.093586 8.051262 15.572460 12 C 1.324589 2.218130 1.351854 6.806232 14.332133 13 C 3.613046 2.450348 1.449829 4.663895 12.116312 14 C 4.388265 3.428234 2.505475 3.796938 11.414448 15 C 4.561787 3.361501 2.990370 4.694450 12.137758 16 C 4.562790 3.910725 3.608942 5.635673 13.005285 17 C 5.290852 4.540902 4.604170 6.680542 13.804455 18 C 5.985411 4.760990 5.093089 6.931324 13.793341 19 C 5.961196 4.299993 4.660896 6.214447 13.010519 20 C 5.277076 3.565600 3.633167 5.095969 12.196290 21 C 5.811739 4.647457 3.791578 2.385395 9.960072 22 C 6.765221 5.869814 4.853826 1.346898 8.930321 23 C 8.471014 7.994660 6.809847 2.311787 7.791407 24 C 8.889123 8.051218 7.004538 1.342247 6.875986 25 C 10.313144 9.362432 8.370582 2.445509 5.400651 26 C 11.300154 10.523966 9.452331 3.727681 4.841859 27 C 12.622306 11.750088 10.723225 4.873257 3.516120 28 C 13.042791 11.943791 11.032742 5.078659 2.596673 29 C 12.204469 10.939464 10.127295 4.232330 3.517463 30 C 10.834718 9.615924 8.774799 2.844697 4.841735 31 C 14.448842 13.298060 12.417510 6.479910 1.163874 32 H 2.156338 2.102925 3.136389 9.009185 16.499493 33 H 2.153251 3.245033 2.137714 6.584940 14.011562 34 H 4.380951 4.267349 3.733926 5.834497 13.225459 35 H 6.814004 5.651751 6.098045 7.866893 14.486655 36 H 6.324791 4.809419 4.208978 2.559769 9.756047 37 H 9.182837 8.888055 7.652167 3.346908 7.723499 38 H 11.138854 10.577884 9.422141 4.085023 5.639528 39 H 13.410952 12.648981 11.574644 5.834800 3.499284 40 H 12.708722 11.289283 10.582592 4.870030 3.500518 41 H 10.255153 8.880860 8.145242 2.485847 5.657752 42 H 4.219329 2.510638 2.057426 4.771419 11.991264 43 H 3.989676 3.243224 2.081190 4.522432 11.795435 11 12 13 14 15 11 C 0.000000 12 C 2.097873 0.000000 13 C 3.487318 2.533040 0.000000 14 C 4.367547 3.299473 1.559984 0.000000 15 C 4.252743 3.831733 2.578884 1.570682 0.000000 16 C 4.427771 4.045468 3.617385 2.577636 1.401543 17 C 4.944756 5.057905 4.761451 3.849311 2.402816 18 C 5.338534 5.808332 5.141740 4.381308 2.810676 19 C 5.168221 5.644505 4.468852 3.880049 2.440056 20 C 4.617270 4.717355 3.187770 2.598354 1.398767 21 C 5.722990 4.671563 2.498816 1.486104 2.456311 22 C 6.866898 5.528514 3.557233 2.580321 3.657186 23 C 8.845939 7.171854 5.618567 4.756197 5.902694 24 C 9.056457 7.608962 5.669008 4.814919 5.817539 25 C 10.422643 9.035612 6.990953 6.187829 7.097248 26 C 11.524289 9.997126 8.110643 7.324758 8.308568 27 C 12.794182 11.322868 9.349420 8.587962 9.508873 28 C 13.070849 11.773500 9.614128 8.875319 9.665708 29 C 12.116696 10.975704 8.695812 7.968814 8.651993 30 C 10.771866 9.605084 7.352411 6.592580 7.318258 31 C 14.447089 13.183485 10.989404 10.272855 11.022733 32 H 1.081503 3.141346 4.475487 5.326742 5.009635 33 H 3.157232 1.079707 2.862672 3.405628 4.219878 34 H 4.569852 3.821052 3.856242 2.805677 2.181802 35 H 6.121584 6.762720 6.214686 5.466867 3.896380 36 H 6.010223 5.285942 2.907986 2.197327 2.686574 37 H 9.666345 7.884674 6.529324 5.703768 6.867526 38 H 11.489735 9.826288 8.153011 7.370530 8.444553 39 H 13.654044 12.100136 10.226874 9.473394 10.438348 40 H 12.512872 11.520882 9.149972 8.462042 9.022844 41 H 10.080276 9.075672 6.725091 5.985245 6.586049 42 H 3.759745 3.343593 1.087046 2.183976 2.840327 43 H 4.118121 2.776325 1.092093 2.162522 3.509272 16 17 18 19 20 16 C 0.000000 17 C 1.389990 0.000000 18 C 2.440754 1.398331 0.000000 19 C 2.811167 2.400102 1.388668 0.000000 20 C 2.397519 2.723241 2.374327 1.371259 0.000000 21 C 3.578232 4.712412 5.019743 4.308886 3.026147 22 C 4.544877 5.719101 6.145168 5.539817 4.330092 23 C 6.512856 7.713558 8.316710 7.867312 6.716459 24 C 6.616917 7.709011 8.083096 7.466532 6.358098 25 C 7.927641 8.932049 9.187727 8.508390 7.477000 26 C 9.050657 10.092260 10.441573 9.831369 8.790427 27 C 10.280973 11.260691 11.520373 10.864949 9.880009 28 C 10.523887 11.402582 11.492838 10.742835 9.839950 29 C 9.581358 10.395311 10.371276 9.550469 8.690594 30 C 8.252184 9.122287 9.165291 8.364103 7.436337 31 C 11.887063 12.718523 12.748269 11.977712 11.127016 32 H 5.087975 5.352074 5.602044 5.501210 5.183087 33 H 4.368278 5.523156 6.420509 6.307098 5.294232 34 H 1.082587 2.133785 3.405958 3.892427 3.399606 35 H 3.404706 2.141144 1.089599 2.180599 3.381850 36 H 3.964014 4.877469 4.875909 3.929765 2.712930 37 H 7.376125 8.584490 9.265156 8.884191 7.746486 38 H 9.091284 10.200857 10.686941 10.166146 9.082597 39 H 11.159596 12.164009 12.484265 11.871407 10.874696 40 H 9.996904 10.713630 10.550485 9.664990 8.896713 41 H 7.590229 8.391251 8.320807 7.446756 6.559556 42 H 4.076707 5.031676 5.114780 4.194446 2.943091 43 H 4.483442 5.720144 6.182899 5.515641 4.197928 21 22 23 24 25 21 C 0.000000 22 C 1.382108 0.000000 23 C 3.805393 2.438432 0.000000 24 C 3.540084 2.236074 1.408985 0.000000 25 C 4.822225 3.621681 2.562617 1.475553 0.000000 26 C 6.043437 4.749321 3.027455 2.514765 1.405285 27 C 7.245441 6.010234 4.415568 3.787251 2.428138 28 C 7.443266 6.358470 5.234123 4.279346 2.803978 29 C 6.495996 5.572535 4.986515 3.768731 2.428368 30 C 5.126676 4.185494 3.809842 2.487784 1.406078 31 C 8.826328 7.775563 6.641373 5.712124 4.236777 32 H 6.657047 7.853960 9.890801 10.057507 11.404966 33 H 4.674169 5.282696 6.610976 7.221737 8.668059 34 H 3.901209 4.644206 6.317927 6.649968 8.024136 35 H 6.058768 7.146579 9.270794 9.005457 10.051674 36 H 1.084085 2.088200 4.471125 3.878031 4.939897 37 H 4.852166 3.501216 1.080831 2.240912 2.946129 38 H 6.226006 4.863594 2.719437 2.752450 2.170117 39 H 8.179039 6.897313 5.066486 4.661820 3.410622 40 H 6.976421 6.213325 5.931802 4.635957 3.411509 41 H 4.500064 3.799636 4.087480 2.679751 2.153218 42 H 2.703681 3.884913 6.093863 5.902035 7.098225 43 H 2.757966 3.450946 5.176301 5.349394 6.664959 26 27 28 29 30 26 C 0.000000 27 C 1.388872 0.000000 28 C 2.416959 1.405006 0.000000 29 C 2.797789 2.434253 1.405903 0.000000 30 C 2.423013 2.797097 2.416451 1.387788 0.000000 31 C 3.726389 2.457315 1.432799 2.458829 3.726300 32 H 12.537482 13.791663 14.021126 13.024082 11.692930 33 H 9.515637 10.869141 11.435496 10.747943 9.378680 34 H 9.032573 10.317489 10.700106 9.870629 8.522002 35 H 11.302382 12.337400 12.257971 11.119339 9.965940 36 H 6.271304 7.347275 7.339253 6.243501 4.940337 37 H 2.888734 4.225131 5.278845 5.317568 4.327460 38 H 1.083849 2.130928 3.390934 3.881506 3.413512 39 H 2.149200 1.083944 2.161480 3.416339 3.881033 40 H 3.881908 3.416087 2.161993 1.084129 2.149123 41 H 3.402159 3.880260 3.400740 2.146171 1.083202 42 H 8.304522 9.457258 9.570322 8.548946 7.259479 43 H 7.676734 8.928861 9.290153 8.478988 7.152071 31 32 33 34 35 31 C 0.000000 32 H 15.383871 0.000000 33 H 12.855896 4.172084 0.000000 34 H 12.089870 5.300689 3.922385 0.000000 35 H 13.471558 6.238790 7.399483 4.269486 0.000000 36 H 8.660007 6.851461 5.457123 4.524096 5.862723 37 H 6.613377 10.726174 7.218512 7.073968 10.205262 38 H 4.586313 12.531564 9.241778 8.945025 11.575038 39 H 2.679938 14.670123 11.580620 11.128088 13.302960 40 H 2.681377 13.371180 11.379736 10.386068 11.241537 41 H 4.602138 10.956311 8.960907 7.973762 9.107053 42 H 10.896204 4.603800 3.842369 4.549577 6.150298 43 H 10.667132 5.145417 2.774198 4.544767 7.263946 36 37 38 39 40 36 H 0.000000 37 H 5.549152 0.000000 38 H 6.625965 2.215026 0.000000 39 H 8.347278 4.664377 2.451773 0.000000 40 H 6.566634 6.342633 4.965592 4.311540 0.000000 41 H 4.134259 4.814783 4.308500 4.964203 2.477367 42 H 2.688864 7.067011 8.477512 10.388478 8.886830 43 H 3.310021 6.006045 7.640565 9.749266 9.011230 41 42 43 41 H 0.000000 42 H 6.525007 0.000000 43 H 6.646033 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): 0.3099656 0.0578090 0.0546211 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 2787.7255282855 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-59935.chk" B after Tr= -0.000002 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 4.00D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2497 1715. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3229 998. Error on total polarization charges = 0.01041 SCF Done: E(RB3LYP) = -1754.75209946 A.U. after 1 cycles NFock= 1 Conv=0.63D-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 -0.000001077 -0.000000150 -0.000000389 2 9 -0.000000616 0.000002332 0.000000220 3 9 0.000001235 0.000000124 0.000000522 4 8 -0.000001023 0.000000140 -0.000000358 5 1 -0.000001156 0.000000575 -0.000000313 6 7 -0.000001285 -0.000000516 -0.000000689 7 7 -0.000000151 -0.000000675 -0.000000128 8 7 -0.000000552 -0.000000592 -0.000000304 9 7 0.000000250 -0.000000184 0.000000017 10 7 0.000001682 -0.000000605 0.000000488 11 6 -0.000000626 -0.000000598 -0.000000345 12 6 -0.000001222 -0.000000609 -0.000000550 13 6 -0.000000224 -0.000000755 -0.000000261 14 6 -0.000000320 0.000000044 -0.000000172 15 6 -0.000000015 0.000000468 0.000000114 16 6 -0.000000412 0.000001271 0.000000098 17 6 -0.000000134 0.000001866 0.000000312 18 6 0.000000517 0.000001722 0.000000543 19 6 0.000000872 0.000001290 0.000000473 20 6 0.000000613 0.000000484 0.000000329 21 6 0.000000086 -0.000000117 0.000000022 22 6 -0.000000177 -0.000000137 -0.000000055 23 6 -0.000000818 -0.000000299 -0.000000394 24 6 -0.000000099 -0.000000267 -0.000000123 25 6 0.000000264 -0.000000324 0.000000053 26 6 -0.000000123 -0.000000465 -0.000000095 27 6 0.000000238 -0.000000500 0.000000004 28 6 0.000000999 -0.000000514 0.000000312 29 6 0.000001393 -0.000000365 0.000000452 30 6 0.000001039 -0.000000289 0.000000289 31 6 0.000001380 -0.000000539 0.000000418 32 1 -0.000000491 -0.000000483 -0.000000261 33 1 -0.000001633 -0.000000752 -0.000000721 34 1 -0.000001010 0.000001260 -0.000000138 35 1 0.000000750 0.000002249 0.000000731 36 1 0.000000645 -0.000000106 0.000000224 37 1 -0.000001218 -0.000000299 -0.000000516 38 1 -0.000000662 -0.000000493 -0.000000341 39 1 -0.000000017 -0.000000600 -0.000000129 40 1 0.000001939 -0.000000319 0.000000657 41 1 0.000001289 -0.000000218 0.000000440 42 1 0.000000328 -0.000000896 -0.000000045 43 1 -0.000000459 -0.000001159 -0.000000390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002332 RMS 0.000000736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000045 Search for a local minimum. Step number 61 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 61 Trust test= 0.00D+00 RLast= 4.29D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00019 0.00337 0.00374 0.00633 0.00922 Eigenvalues --- 0.01188 0.01469 0.01511 0.01603 0.01735 Eigenvalues --- 0.01759 0.01806 0.01960 0.02010 0.02017 Eigenvalues --- 0.02019 0.02075 0.02083 0.02089 0.02128 Eigenvalues --- 0.02134 0.02153 0.02160 0.02169 0.02255 Eigenvalues --- 0.02309 0.02332 0.02413 0.02434 0.02445 Eigenvalues --- 0.02600 0.03916 0.04365 0.04771 0.05181 Eigenvalues --- 0.05476 0.06476 0.06739 0.07154 0.07498 Eigenvalues --- 0.07853 0.08264 0.09423 0.11807 0.12862 Eigenvalues --- 0.14535 0.15406 0.15805 0.15956 0.15989 Eigenvalues --- 0.15999 0.16006 0.16008 0.16050 0.16136 Eigenvalues --- 0.16292 0.17511 0.19024 0.19785 0.22027 Eigenvalues --- 0.22487 0.22921 0.23071 0.23198 0.23797 Eigenvalues --- 0.23964 0.24157 0.24400 0.24681 0.24962 Eigenvalues --- 0.25011 0.25132 0.25384 0.25760 0.25972 Eigenvalues --- 0.26636 0.28467 0.31157 0.33282 0.34216 Eigenvalues --- 0.34428 0.34684 0.35035 0.35064 0.35293 Eigenvalues --- 0.35387 0.35414 0.35498 0.35576 0.35747 Eigenvalues --- 0.35948 0.36042 0.36328 0.36812 0.38406 Eigenvalues --- 0.39407 0.39796 0.40544 0.41488 0.41923 Eigenvalues --- 0.42414 0.42665 0.44377 0.44875 0.45037 Eigenvalues --- 0.45512 0.45916 0.46138 0.46239 0.47860 Eigenvalues --- 0.48239 0.49434 0.50528 0.50698 0.51361 Eigenvalues --- 0.52289 0.52944 0.53626 0.54537 0.55881 Eigenvalues --- 0.58946 0.65545 1.25739 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-4.91010085D-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: 0.12229 0.87771 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000128 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 3.38081 -0.00000 0.00000 -0.00000 -0.00000 3.38081 R2 3.20006 -0.00000 0.00000 -0.00000 -0.00000 3.20006 R3 2.56551 0.00000 -0.00000 0.00000 0.00000 2.56551 R4 2.61888 0.00000 -0.00000 0.00000 0.00000 2.61888 R5 1.83169 0.00000 0.00000 -0.00000 -0.00000 1.83169 R6 2.68135 -0.00000 0.00000 -0.00000 -0.00000 2.68135 R7 2.57927 -0.00000 -0.00000 -0.00000 -0.00000 2.57927 R8 2.50311 0.00000 0.00000 0.00000 0.00000 2.50311 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 2.55463 -0.00000 0.00000 -0.00000 -0.00000 2.55463 R12 2.73978 -0.00000 -0.00000 0.00000 0.00000 2.73978 R13 2.54527 -0.00000 -0.00000 0.00000 0.00000 2.54527 R14 2.53648 -0.00000 0.00000 -0.00000 -0.00000 2.53648 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 0.00000 0.00000 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 2.96816 -0.00000 0.00000 -0.00000 -0.00000 2.96816 R22 2.80833 0.00000 -0.00000 -0.00000 -0.00000 2.80833 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 2.62670 R26 2.04579 -0.00000 -0.00000 -0.00000 -0.00000 2.04579 R27 2.64246 -0.00000 -0.00000 -0.00000 -0.00000 2.64246 R28 2.62420 -0.00000 -0.00000 0.00000 0.00000 2.62420 R29 2.05904 -0.00000 -0.00000 0.00000 0.00000 2.05904 R30 2.59130 0.00000 0.00000 0.00000 0.00000 2.59130 R31 2.61180 -0.00000 0.00000 -0.00000 -0.00000 2.61180 R32 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 R33 2.66260 0.00000 -0.00000 0.00000 0.00000 2.66260 R34 2.04247 -0.00000 0.00000 -0.00000 -0.00000 2.04247 R35 2.78839 0.00000 0.00000 0.00000 0.00000 2.78839 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 1.90966 0.00000 -0.00000 0.00000 0.00000 1.90966 A3 1.78924 -0.00000 0.00000 -0.00000 -0.00000 1.78924 A4 1.78549 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 2.11333 A7 2.25802 0.00000 0.00000 0.00000 0.00000 2.25802 A8 1.96367 0.00000 0.00000 -0.00000 -0.00000 1.96367 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 2.12174 -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 -0.00000 0.00000 2.14130 A15 1.96608 0.00000 0.00000 -0.00000 -0.00000 1.96608 A16 1.87672 -0.00000 0.00000 -0.00000 -0.00000 1.87672 A17 1.90431 0.00000 0.00000 -0.00000 0.00000 1.90431 A18 1.91815 -0.00000 0.00000 0.00000 0.00000 1.91815 A19 1.88414 0.00000 -0.00000 0.00000 0.00000 1.88414 A20 1.91424 -0.00000 -0.00000 0.00000 0.00000 1.91424 A21 1.83067 0.00000 -0.00000 0.00000 0.00000 1.83067 A22 1.95405 -0.00000 0.00000 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-0.00000 0.00000 -0.00337 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 3.13938 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 -0.00029 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 0.000007 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.280073D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176692 5.334115 7.729666 2 9 0 -0.350239 7.448848 1.367156 3 9 0 2.902101 10.173458 4.808731 4 8 0 2.670615 5.922652 5.014238 5 1 0 1.722397 5.726680 4.969564 6 7 0 5.256574 6.050113 1.667678 7 7 0 4.960324 8.130417 2.528370 8 7 0 4.756778 7.180518 3.485722 9 7 0 1.853441 7.720870 8.754257 10 7 0 -0.050924 9.151662 15.999477 11 6 0 5.256021 7.399781 1.464390 12 6 0 4.935175 5.952676 2.948984 13 6 0 4.376922 7.547802 4.835838 14 6 0 2.858119 7.325573 5.114051 15 6 0 1.977219 8.111075 4.077690 16 6 0 1.169405 7.414360 3.168654 17 6 0 0.428547 8.136949 2.240718 18 6 0 0.421765 9.535104 2.219572 19 6 0 1.247673 10.223559 3.098380 20 6 0 2.010418 9.506297 3.983879 21 6 0 2.502282 7.840482 6.461921 22 6 0 2.169715 7.117856 7.592156 23 6 0 1.760464 5.492727 9.363432 24 6 0 1.630343 6.842887 9.744712 25 6 0 1.271650 7.317443 11.095043 26 6 0 1.089211 6.424427 12.164653 27 6 0 0.749189 6.891365 13.427713 28 6 0 0.586034 8.270403 13.641431 29 6 0 0.767978 9.172694 12.578731 30 6 0 1.107483 8.695578 11.320537 31 6 0 0.234675 8.756463 14.942664 32 1 0 5.485479 7.855351 0.510737 33 1 0 4.821719 5.044085 3.521134 34 1 0 1.137524 6.332841 3.132674 35 1 0 -0.267749 10.037163 1.541536 36 1 0 2.501600 8.917422 6.586178 37 1 0 1.622193 4.614117 9.977533 38 1 0 1.214212 5.357040 12.023983 39 1 0 0.610955 6.195768 14.247451 40 1 0 0.642415 10.236708 12.744391 41 1 0 1.248224 9.386068 10.497893 42 1 0 4.628704 8.596354 4.973004 43 1 0 4.941678 6.938252 5.544476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165124 0.000000 3 F 5.698888 5.463118 0.000000 4 O 2.822036 4.975544 4.262062 0.000000 5 H 2.824651 4.498781 4.603413 0.969288 0.000000 6 N 6.837106 5.786460 5.693130 4.231180 4.847418 7 N 6.528506 5.478598 3.689220 4.036896 4.713974 8 N 5.298784 5.535516 3.761365 2.875876 3.677350 9 N 2.617419 7.713589 4.762568 4.229552 4.279938 10 N 9.376871 14.734109 11.618830 11.768974 11.684782 11 C 7.280310 5.607317 4.941542 4.633319 5.250905 12 C 5.553986 5.716320 5.040541 3.065030 3.802073 13 C 4.256250 5.864094 3.011628 2.363138 3.221936 14 C 3.357334 4.934367 2.864543 1.418911 1.966520 15 C 4.592191 3.633538 2.375553 2.479337 2.558459 16 C 5.113206 2.357096 3.647563 2.808025 2.529297 17 C 6.406282 1.357608 4.106158 4.197904 3.863942 18 C 7.147672 2.382240 3.641883 5.090903 4.874238 19 C 6.798422 3.639983 2.380114 4.918646 4.893732 20 C 5.609427 4.080814 1.385851 3.786821 3.916637 21 C 2.827554 5.852083 2.887156 2.408774 2.702500 22 C 1.789048 6.723864 4.197684 2.885321 3.002242 23 C 1.693398 8.498347 6.630074 4.464157 4.400256 24 C 2.575909 8.629794 6.088841 4.930151 4.904736 25 C 4.009795 9.863041 7.094570 6.393649 6.344698 26 C 4.694732 10.941087 8.452892 7.340371 7.256519 27 C 6.077049 12.123389 9.470692 8.684287 8.593247 28 C 6.789768 12.337317 9.327506 9.180734 9.108410 29 C 6.342917 11.398310 8.119661 8.450110 8.407458 30 C 5.033587 10.136522 6.914361 7.064128 7.037566 31 C 8.216523 13.650875 10.574480 10.608390 10.528800 32 H 8.331724 5.912216 5.524511 5.651575 6.210730 33 H 4.979159 6.096856 5.626128 2.761971 3.488507 34 H 4.817641 2.564364 4.546784 2.461485 2.020811 35 H 8.147816 2.595493 4.554240 6.133746 5.855965 36 H 3.775344 6.126000 2.212995 3.386474 3.660796 37 H 2.424619 9.277111 7.698114 5.238870 5.131042 38 H 4.400915 10.972289 8.837800 7.181752 7.082352 39 H 6.758365 12.976752 10.495751 9.464091 9.355989 40 H 7.178921 11.755808 8.251356 9.081847 9.052881 41 H 4.994343 9.469861 5.976777 6.639949 6.646682 42 H 4.924810 6.253702 2.344227 3.314286 4.084319 43 H 3.872138 6.761294 3.894580 2.543683 3.487435 6 7 8 9 10 6 N 0.000000 7 N 2.270731 0.000000 8 N 2.198384 1.363914 0.000000 9 N 8.036936 6.970088 6.039769 0.000000 10 N 15.594537 14.409242 13.549667 7.626728 0.000000 11 C 1.364892 1.324130 2.093586 8.051261 15.572459 12 C 1.324589 2.218130 1.351854 6.806232 14.332133 13 C 3.613046 2.450348 1.449829 4.663895 12.116312 14 C 4.388265 3.428234 2.505475 3.796938 11.414448 15 C 4.561786 3.361501 2.990370 4.694449 12.137758 16 C 4.562789 3.910725 3.608941 5.635673 13.005285 17 C 5.290850 4.540902 4.604169 6.680542 13.804455 18 C 5.985409 4.760990 5.093088 6.931324 13.793340 19 C 5.961195 4.299993 4.660896 6.214447 13.010519 20 C 5.277075 3.565600 3.633167 5.095969 12.196290 21 C 5.811739 4.647457 3.791578 2.385395 9.960071 22 C 6.765221 5.869814 4.853826 1.346898 8.930321 23 C 8.471015 7.994660 6.809847 2.311787 7.791407 24 C 8.889124 8.051217 7.004538 1.342247 6.875985 25 C 10.313145 9.362432 8.370582 2.445509 5.400651 26 C 11.300154 10.523966 9.452331 3.727681 4.841858 27 C 12.622307 11.750088 10.723225 4.873257 3.516119 28 C 13.042791 11.943791 11.032742 5.078659 2.596673 29 C 12.204469 10.939463 10.127295 4.232330 3.517463 30 C 10.834718 9.615923 8.774798 2.844697 4.841735 31 C 14.448842 13.298059 12.417510 6.479910 1.163874 32 H 2.156338 2.102925 3.136389 9.009185 16.499492 33 H 2.153251 3.245033 2.137714 6.584940 14.011562 34 H 4.380950 4.267349 3.733926 5.834498 13.225459 35 H 6.814002 5.651750 6.098045 7.866893 14.486655 36 H 6.324791 4.809418 4.208977 2.559768 9.756046 37 H 9.182837 8.888055 7.652167 3.346908 7.723499 38 H 11.138855 10.577885 9.422142 4.085023 5.639528 39 H 13.410953 12.648981 11.574644 5.834799 3.499284 40 H 12.708722 11.289282 10.582591 4.870030 3.500518 41 H 10.255153 8.880858 8.145241 2.485847 5.657751 42 H 4.219329 2.510638 2.057426 4.771418 11.991263 43 H 3.989676 3.243224 2.081190 4.522432 11.795435 11 12 13 14 15 11 C 0.000000 12 C 2.097873 0.000000 13 C 3.487318 2.533040 0.000000 14 C 4.367547 3.299473 1.559984 0.000000 15 C 4.252743 3.831732 2.578884 1.570682 0.000000 16 C 4.427771 4.045466 3.617385 2.577636 1.401543 17 C 4.944755 5.057903 4.761451 3.849311 2.402816 18 C 5.338533 5.808331 5.141740 4.381308 2.810676 19 C 5.168220 5.644505 4.468852 3.880050 2.440056 20 C 4.617269 4.717355 3.187770 2.598354 1.398767 21 C 5.722990 4.671563 2.498816 1.486104 2.456311 22 C 6.866898 5.528514 3.557233 2.580320 3.657186 23 C 8.845939 7.171854 5.618567 4.756197 5.902694 24 C 9.056456 7.608963 5.669007 4.814919 5.817539 25 C 10.422642 9.035612 6.990953 6.187828 7.097247 26 C 11.524289 9.997126 8.110643 7.324758 8.308568 27 C 12.794182 11.322869 9.349420 8.587962 9.508873 28 C 13.070849 11.773500 9.614128 8.875319 9.665708 29 C 12.116696 10.975703 8.695811 7.968813 8.651993 30 C 10.771865 9.605084 7.352410 6.592579 7.318258 31 C 14.447089 13.183485 10.989404 10.272854 11.022733 32 H 1.081503 3.141346 4.475487 5.326742 5.009635 33 H 3.157232 1.079707 2.862672 3.405628 4.219877 34 H 4.569852 3.821051 3.856242 2.805677 2.181802 35 H 6.121582 6.762719 6.214686 5.466867 3.896380 36 H 6.010223 5.285942 2.907986 2.197327 2.686574 37 H 9.666345 7.884675 6.529324 5.703768 6.867525 38 H 11.489735 9.826289 8.153012 7.370530 8.444552 39 H 13.654044 12.100137 10.226874 9.473394 10.438348 40 H 12.512871 11.520882 9.149971 8.462041 9.022844 41 H 10.080275 9.075672 6.725090 5.985245 6.586049 42 H 3.759745 3.343593 1.087046 2.183976 2.840327 43 H 4.118121 2.776325 1.092093 2.162522 3.509272 16 17 18 19 20 16 C 0.000000 17 C 1.389990 0.000000 18 C 2.440754 1.398331 0.000000 19 C 2.811168 2.400103 1.388668 0.000000 20 C 2.397519 2.723241 2.374327 1.371259 0.000000 21 C 3.578232 4.712412 5.019743 4.308887 3.026147 22 C 4.544877 5.719101 6.145167 5.539817 4.330091 23 C 6.512856 7.713558 8.316710 7.867312 6.716458 24 C 6.616917 7.709011 8.083095 7.466532 6.358098 25 C 7.927641 8.932049 9.187727 8.508390 7.476999 26 C 9.050657 10.092259 10.441572 9.831368 8.790427 27 C 10.280972 11.260690 11.520373 10.864948 9.880008 28 C 10.523887 11.402582 11.492838 10.742835 9.839950 29 C 9.581358 10.395311 10.371277 9.550469 8.690594 30 C 8.252184 9.122288 9.165292 8.364104 7.436336 31 C 11.887063 12.718523 12.748269 11.977712 11.127016 32 H 5.087975 5.352073 5.602043 5.501210 5.183087 33 H 4.368277 5.523154 6.420507 6.307097 5.294231 34 H 1.082586 2.133785 3.405958 3.892428 3.399606 35 H 3.404706 2.141144 1.089599 2.180599 3.381850 36 H 3.964014 4.877469 4.875909 3.929765 2.712930 37 H 7.376125 8.584489 9.265156 8.884191 7.746486 38 H 9.091283 10.200855 10.686940 10.166145 9.082596 39 H 11.159595 12.164008 12.484263 11.871406 10.874696 40 H 9.996905 10.713631 10.550486 9.664990 8.896713 41 H 7.590230 8.391252 8.320808 7.446756 6.559556 42 H 4.076707 5.031676 5.114781 4.194447 2.943092 43 H 4.483442 5.720144 6.182899 5.515641 4.197929 21 22 23 24 25 21 C 0.000000 22 C 1.382107 0.000000 23 C 3.805393 2.438432 0.000000 24 C 3.540083 2.236074 1.408985 0.000000 25 C 4.822225 3.621681 2.562617 1.475553 0.000000 26 C 6.043437 4.749321 3.027455 2.514765 1.405285 27 C 7.245441 6.010233 4.415568 3.787251 2.428138 28 C 7.443266 6.358470 5.234123 4.279346 2.803978 29 C 6.495996 5.572535 4.986515 3.768731 2.428368 30 C 5.126675 4.185494 3.809842 2.487784 1.406078 31 C 8.826328 7.775563 6.641373 5.712124 4.236777 32 H 6.657047 7.853960 9.890801 10.057507 11.404966 33 H 4.674169 5.282696 6.610977 7.221738 8.668059 34 H 3.901209 4.644206 6.317927 6.649968 8.024136 35 H 6.058768 7.146579 9.270793 9.005457 10.051673 36 H 1.084085 2.088200 4.471125 3.878031 4.939897 37 H 4.852166 3.501216 1.080831 2.240912 2.946129 38 H 6.226006 4.863594 2.719437 2.752451 2.170117 39 H 8.179039 6.897313 5.066486 4.661820 3.410622 40 H 6.976420 6.213325 5.931802 4.635957 3.411509 41 H 4.500063 3.799636 4.087480 2.679751 2.153218 42 H 2.703681 3.884912 6.093863 5.902035 7.098225 43 H 2.757966 3.450946 5.176301 5.349394 6.664960 26 27 28 29 30 26 C 0.000000 27 C 1.388872 0.000000 28 C 2.416959 1.405006 0.000000 29 C 2.797789 2.434253 1.405903 0.000000 30 C 2.423013 2.797097 2.416451 1.387788 0.000000 31 C 3.726388 2.457315 1.432799 2.458829 3.726299 32 H 12.537482 13.791663 14.021125 13.024081 11.692929 33 H 9.515639 10.869142 11.435496 10.747944 9.378680 34 H 9.032572 10.317489 10.700106 9.870629 8.522003 35 H 11.302381 12.337399 12.257971 11.119340 9.965941 36 H 6.271303 7.347275 7.339252 6.243501 4.940337 37 H 2.888734 4.225131 5.278845 5.317568 4.327460 38 H 1.083849 2.130928 3.390934 3.881506 3.413512 39 H 2.149200 1.083944 2.161480 3.416339 3.881033 40 H 3.881908 3.416087 2.161993 1.084129 2.149123 41 H 3.402159 3.880260 3.400740 2.146171 1.083202 42 H 8.304522 9.457257 9.570322 8.548945 7.259477 43 H 7.676734 8.928862 9.290153 8.478988 7.152071 31 32 33 34 35 31 C 0.000000 32 H 15.383870 0.000000 33 H 12.855897 4.172084 0.000000 34 H 12.089870 5.300689 3.922383 0.000000 35 H 13.471558 6.238789 7.399481 4.269486 0.000000 36 H 8.660007 6.851460 5.457123 4.524097 5.862723 37 H 6.613377 10.726174 7.218513 7.073968 10.205262 38 H 4.586313 12.531565 9.241780 8.945024 11.575036 39 H 2.679938 14.670123 11.580621 11.128088 13.302959 40 H 2.681376 13.371179 11.379736 10.386069 11.241539 41 H 4.602138 10.956309 8.960907 7.973764 9.107054 42 H 10.896203 4.603800 3.842369 4.549577 6.150298 43 H 10.667132 5.145417 2.774198 4.544767 7.263946 36 37 38 39 40 36 H 0.000000 37 H 5.549151 0.000000 38 H 6.625965 2.215026 0.000000 39 H 8.347278 4.664377 2.451773 0.000000 40 H 6.566634 6.342633 4.965592 4.311540 0.000000 41 H 4.134259 4.814783 4.308500 4.964203 2.477367 42 H 2.688864 7.067010 8.477513 10.388478 8.886829 43 H 3.310021 6.006045 7.640566 9.749267 9.011229 41 42 43 41 H 0.000000 42 H 6.525005 0.000000 43 H 6.646032 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): 0.3099657 0.0578090 0.0546211 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 2787.7255934058 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-59935.chk" B after Tr= 0.000002 -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 4.00D-15 for 3058. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1798 244. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3058. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3020 857. Error on total polarization charges = 0.01041 SCF Done: E(RB3LYP) = -1754.75209946 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001074 -0.000000170 -0.000000432 2 9 -0.000000602 0.000002347 0.000000226 3 9 0.000001141 0.000000051 0.000000440 4 8 -0.000001023 0.000000096 -0.000000370 5 1 -0.000001148 0.000000589 -0.000000312 6 7 -0.000001304 -0.000000543 -0.000000619 7 7 -0.000000138 -0.000000622 -0.000000162 8 7 -0.000000561 -0.000000643 -0.000000316 9 7 0.000000254 -0.000000182 0.000000021 10 7 0.000001683 -0.000000600 0.000000513 11 6 -0.000000625 -0.000000560 -0.000000344 12 6 -0.000001201 -0.000000662 -0.000000570 13 6 -0.000000234 -0.000000745 -0.000000251 14 6 -0.000000303 0.000000029 -0.000000120 15 6 -0.000000028 0.000000586 0.000000098 16 6 -0.000000442 0.000001249 0.000000083 17 6 -0.000000169 0.000001796 0.000000280 18 6 0.000000536 0.000001773 0.000000541 19 6 0.000000933 0.000001193 0.000000543 20 6 0.000000683 0.000000595 0.000000380 21 6 0.000000091 -0.000000098 -0.000000012 22 6 -0.000000184 -0.000000123 -0.000000061 23 6 -0.000000827 -0.000000271 -0.000000352 24 6 -0.000000108 -0.000000291 -0.000000080 25 6 0.000000267 -0.000000334 0.000000042 26 6 -0.000000083 -0.000000461 -0.000000097 27 6 0.000000281 -0.000000502 0.000000006 28 6 0.000000995 -0.000000476 0.000000318 29 6 0.000001356 -0.000000378 0.000000444 30 6 0.000000991 -0.000000286 0.000000302 31 6 0.000001385 -0.000000552 0.000000383 32 1 -0.000000489 -0.000000479 -0.000000266 33 1 -0.000001630 -0.000000729 -0.000000732 34 1 -0.000001009 0.000001248 -0.000000141 35 1 0.000000741 0.000002257 0.000000719 36 1 0.000000647 -0.000000103 0.000000223 37 1 -0.000001221 -0.000000308 -0.000000509 38 1 -0.000000639 -0.000000493 -0.000000336 39 1 0.000000006 -0.000000606 -0.000000120 40 1 0.000001919 -0.000000328 0.000000648 41 1 0.000001266 -0.000000218 0.000000430 42 1 0.000000329 -0.000000888 -0.000000047 43 1 -0.000000464 -0.000001159 -0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002347 RMS 0.000000734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000043 RMS 0.000000010 Search for a local minimum. Step number 62 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 62 DE= -5.28D-11 DEPred=-1.28D-12 R= 4.12D+01 Trust test= 4.12D+01 RLast= 4.67D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00026 0.00292 0.00353 0.00656 0.00902 Eigenvalues --- 0.01180 0.01465 0.01516 0.01603 0.01734 Eigenvalues --- 0.01758 0.01804 0.01953 0.01990 0.02017 Eigenvalues --- 0.02019 0.02074 0.02083 0.02089 0.02128 Eigenvalues --- 0.02133 0.02150 0.02160 0.02168 0.02250 Eigenvalues --- 0.02317 0.02347 0.02413 0.02425 0.02442 Eigenvalues --- 0.02605 0.03926 0.04359 0.04731 0.05175 Eigenvalues --- 0.05466 0.06456 0.06624 0.07123 0.07479 Eigenvalues --- 0.07807 0.08263 0.09393 0.11436 0.12845 Eigenvalues --- 0.14304 0.15152 0.15788 0.15957 0.15987 Eigenvalues --- 0.15999 0.16005 0.16007 0.16035 0.16137 Eigenvalues --- 0.16263 0.17520 0.18813 0.19451 0.22025 Eigenvalues --- 0.22476 0.22920 0.23040 0.23198 0.23795 Eigenvalues --- 0.23976 0.24163 0.24409 0.24653 0.24912 Eigenvalues --- 0.25017 0.25138 0.25373 0.25762 0.25944 Eigenvalues --- 0.26631 0.28444 0.31171 0.33259 0.34200 Eigenvalues --- 0.34393 0.34550 0.34944 0.35040 0.35278 Eigenvalues --- 0.35387 0.35411 0.35471 0.35550 0.35713 Eigenvalues --- 0.35940 0.35991 0.36274 0.36450 0.38392 Eigenvalues --- 0.39414 0.39832 0.40489 0.41477 0.41924 Eigenvalues --- 0.42276 0.42709 0.44183 0.44866 0.45017 Eigenvalues --- 0.45251 0.45905 0.46134 0.46227 0.47781 Eigenvalues --- 0.48183 0.49419 0.50464 0.50682 0.51305 Eigenvalues --- 0.51955 0.52965 0.53641 0.54497 0.55821 Eigenvalues --- 0.58990 0.65654 1.25659 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-7.24540515D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.94074 0.05926 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38081 0.00000 0.00000 0.00000 0.00000 3.38081 R2 3.20006 0.00000 0.00000 0.00000 0.00000 3.20006 R3 2.56551 -0.00000 -0.00000 -0.00000 -0.00000 2.56551 R4 2.61888 0.00000 -0.00000 0.00000 0.00000 2.61888 R5 1.83169 0.00000 0.00000 0.00000 0.00000 1.83169 R6 2.68135 0.00000 0.00000 0.00000 0.00000 2.68135 R7 2.57927 -0.00000 0.00000 -0.00000 -0.00000 2.57927 R8 2.50311 0.00000 -0.00000 0.00000 0.00000 2.50311 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 2.55463 0.00000 0.00000 0.00000 0.00000 2.55463 R12 2.73978 -0.00000 -0.00000 -0.00000 -0.00000 2.73978 R13 2.54527 -0.00000 -0.00000 -0.00000 -0.00000 2.54527 R14 2.53648 0.00000 0.00000 0.00000 0.00000 2.53648 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 -0.00000 -0.00000 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 2.96816 -0.00000 0.00000 -0.00000 -0.00000 2.96816 R22 2.80833 0.00000 0.00000 0.00000 0.00000 2.80833 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 2.62670 R26 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R27 2.64246 -0.00000 0.00000 -0.00000 -0.00000 2.64246 R28 2.62420 -0.00000 -0.00000 -0.00000 -0.00000 2.62420 R29 2.05904 -0.00000 -0.00000 -0.00000 -0.00000 2.05904 R30 2.59130 0.00000 -0.00000 0.00000 0.00000 2.59130 R31 2.61180 0.00000 0.00000 0.00000 0.00000 2.61180 R32 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R33 2.66260 0.00000 -0.00000 0.00000 -0.00000 2.66260 R34 2.04247 0.00000 0.00000 0.00000 0.00000 2.04247 R35 2.78839 0.00000 -0.00000 0.00000 0.00000 2.78839 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 1.90966 0.00000 -0.00000 0.00000 0.00000 1.90966 A3 1.78924 0.00000 0.00000 0.00000 0.00000 1.78924 A4 1.78549 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 2.11333 A7 2.25802 0.00000 -0.00000 -0.00000 -0.00000 2.25802 A8 1.96367 0.00000 0.00000 0.00000 0.00000 1.96367 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 2.12174 -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 0.00000 0.00000 2.14130 A15 1.96608 0.00000 0.00000 0.00000 0.00000 1.96608 A16 1.87672 -0.00000 0.00000 0.00000 0.00000 1.87672 A17 1.90431 -0.00000 -0.00000 -0.00000 -0.00000 1.90431 A18 1.91815 -0.00000 -0.00000 0.00000 0.00000 1.91815 A19 1.88414 -0.00000 -0.00000 -0.00000 -0.00000 1.88414 A20 1.91424 0.00000 -0.00000 -0.00000 -0.00000 1.91424 A21 1.83067 -0.00000 -0.00000 -0.00000 -0.00000 1.83067 A22 1.95405 0.00000 -0.00000 0.00000 0.00000 1.95405 A23 1.95491 0.00000 0.00000 0.00000 0.00000 1.95491 A24 1.93598 0.00000 -0.00000 0.00000 0.00000 1.93598 A25 1.92359 0.00000 0.00000 0.00000 0.00000 1.92359 A26 1.86594 -0.00000 -0.00000 -0.00000 -0.00000 1.86594 A27 2.09740 0.00000 -0.00000 0.00000 0.00000 2.09740 A28 2.12913 -0.00000 -0.00000 -0.00000 -0.00000 2.12913 A29 2.05559 -0.00000 0.00000 -0.00000 -0.00000 2.05559 A30 2.07348 0.00000 0.00000 0.00000 0.00000 2.07348 A31 2.13548 -0.00000 -0.00000 0.00000 -0.00000 2.13548 A32 2.07311 -0.00000 0.00000 -0.00000 -0.00000 2.07311 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 2.07516 -0.00000 -0.00000 -0.00000 -0.00000 2.07516 A37 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 A38 2.14330 -0.00000 0.00000 -0.00000 -0.00000 2.14330 A39 2.07164 -0.00000 0.00000 -0.00000 0.00000 2.07164 A40 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 A41 2.08339 -0.00000 0.00000 -0.00000 -0.00000 2.08339 A42 2.15538 -0.00000 -0.00000 0.00000 -0.00000 2.15538 A43 2.23719 0.00000 0.00000 0.00000 0.00000 2.23719 A44 2.03567 -0.00000 0.00000 -0.00000 -0.00000 2.03567 A45 2.01033 -0.00000 -0.00000 -0.00000 -0.00000 2.01033 A46 1.96165 -0.00000 -0.00000 -0.00000 -0.00000 1.96165 A47 2.19347 0.00000 -0.00000 0.00000 0.00000 2.19347 A48 2.12702 -0.00000 0.00000 -0.00000 -0.00000 2.12702 A49 1.95361 -0.00000 -0.00000 -0.00000 -0.00000 1.95361 A50 2.09841 0.00000 0.00000 0.00000 0.00000 2.09841 A51 2.23115 0.00000 0.00000 -0.00000 -0.00000 2.23115 A52 1.99519 -0.00000 0.00000 -0.00000 0.00000 1.99519 A53 2.10055 -0.00000 -0.00000 -0.00000 -0.00000 2.10055 A54 2.18741 0.00000 0.00000 0.00000 0.00000 2.18741 A55 2.12201 0.00000 -0.00000 0.00000 0.00000 2.12201 A56 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A57 2.07787 -0.00000 0.00000 -0.00000 -0.00000 2.07787 A58 2.10636 -0.00000 0.00000 -0.00000 -0.00000 2.10636 A59 2.10838 -0.00000 -0.00000 -0.00000 -0.00000 2.10838 A60 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 A61 2.09064 0.00000 -0.00000 0.00000 0.00000 2.09064 A62 2.09812 -0.00000 0.00000 -0.00000 -0.00000 2.09812 A63 2.09442 0.00000 -0.00000 0.00000 0.00000 2.09442 A64 2.09430 -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 2.09014 0.00000 -0.00000 0.00000 0.00000 2.09014 A68 2.09369 0.00000 -0.00000 0.00000 0.00000 2.09369 A69 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A70 2.10705 -0.00000 0.00000 -0.00000 -0.00000 2.10705 A71 2.08039 0.00000 -0.00000 -0.00000 -0.00000 2.08039 A72 2.09575 0.00000 -0.00000 0.00000 0.00000 2.09575 A73 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00681 -0.00000 -0.00000 -0.00000 -0.00000 -0.00681 D2 3.08624 -0.00000 -0.00000 -0.00000 -0.00000 3.08624 D3 0.00170 0.00000 0.00000 0.00000 0.00000 0.00170 D4 3.13770 0.00000 -0.00000 0.00000 -0.00000 3.13770 D5 -2.91227 -0.00000 -0.00000 -0.00000 -0.00000 -2.91227 D6 -0.81136 0.00000 -0.00000 -0.00000 -0.00000 -0.81136 D7 1.28448 -0.00000 -0.00000 -0.00000 -0.00000 1.28448 D8 0.00206 -0.00000 -0.00000 -0.00000 -0.00000 0.00206 D9 3.13619 -0.00000 -0.00000 -0.00000 -0.00000 3.13619 D10 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D11 3.13782 -0.00000 -0.00000 -0.00000 -0.00000 3.13782 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 0.00069 -0.00000 -0.00000 -0.00000 -0.00000 0.00069 D15 -3.13358 -0.00000 -0.00000 -0.00000 -0.00000 -3.13358 D16 0.00477 -0.00000 -0.00000 -0.00000 -0.00000 0.00477 D17 -3.13705 -0.00000 -0.00000 -0.00000 -0.00000 -3.13705 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 1.78872 0.00000 -0.00000 -0.00000 -0.00000 1.78872 D21 -0.32730 -0.00000 -0.00000 -0.00000 -0.00000 -0.32730 D22 -2.40234 0.00000 -0.00000 -0.00000 -0.00000 -2.40234 D23 -1.32385 0.00000 -0.00000 -0.00000 -0.00000 -1.32385 D24 2.84332 -0.00000 -0.00000 -0.00000 -0.00000 2.84332 D25 0.76828 -0.00000 -0.00000 -0.00000 -0.00000 0.76828 D26 0.01026 0.00000 0.00000 0.00000 0.00000 0.01026 D27 -3.08491 0.00000 0.00000 0.00000 0.00000 -3.08491 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 1.13028 -0.00000 -0.00000 -0.00000 -0.00000 1.13028 D31 -0.98258 -0.00000 -0.00000 -0.00000 -0.00000 -0.98258 D32 -3.04563 -0.00000 -0.00000 -0.00000 -0.00000 -3.04564 D33 -3.06066 0.00000 -0.00000 -0.00000 -0.00000 -3.06067 D34 1.10966 -0.00000 -0.00000 -0.00000 -0.00000 1.10966 D35 -0.95340 0.00000 -0.00000 -0.00000 -0.00000 -0.95340 D36 -0.97347 -0.00000 -0.00000 -0.00000 -0.00000 -0.97347 D37 -3.08633 -0.00000 -0.00000 -0.00000 -0.00000 -3.08633 D38 1.13380 -0.00000 -0.00000 -0.00000 -0.00000 1.13380 D39 -0.03738 0.00000 0.00000 0.00000 0.00000 -0.03738 D40 -3.12847 0.00000 0.00000 0.00000 0.00000 -3.12847 D41 2.00105 -0.00000 0.00000 0.00000 0.00000 2.00105 D42 -1.09004 -0.00000 0.00000 0.00000 0.00000 -1.09004 D43 -2.18443 0.00000 0.00000 0.00000 0.00000 -2.18443 D44 1.00766 0.00000 0.00000 0.00000 0.00000 1.00766 D45 0.12740 0.00000 0.00000 -0.00000 -0.00000 0.12740 D46 -3.01582 -0.00000 0.00000 -0.00000 -0.00000 -3.01582 D47 -1.90364 0.00000 -0.00000 -0.00000 -0.00000 -1.90364 D48 1.23633 0.00000 -0.00000 -0.00000 -0.00000 1.23633 D49 2.27392 0.00000 0.00000 -0.00000 -0.00000 2.27392 D50 -0.86930 0.00000 0.00000 -0.00000 -0.00000 -0.86930 D51 -3.11223 0.00000 0.00000 -0.00000 -0.00000 -3.11223 D52 -0.02213 -0.00000 -0.00000 -0.00000 -0.00000 -0.02213 D53 -0.01904 0.00000 0.00000 0.00000 0.00000 -0.01904 D54 3.07105 -0.00000 -0.00000 -0.00000 -0.00000 3.07105 D55 0.04797 0.00000 0.00000 0.00000 0.00000 0.04797 D56 -3.13257 0.00000 -0.00000 0.00000 0.00000 -3.13257 D57 -3.04428 0.00000 0.00000 0.00000 0.00000 -3.04428 D58 0.05837 -0.00000 0.00000 0.00000 0.00000 0.05837 D59 -3.14069 -0.00000 -0.00000 -0.00000 -0.00000 -3.14069 D60 -0.04556 -0.00000 -0.00000 -0.00000 -0.00000 -0.04556 D61 0.05053 -0.00000 0.00000 -0.00000 -0.00000 0.05053 D62 -3.13752 -0.00000 -0.00000 -0.00000 -0.00000 -3.13752 D63 -3.11542 0.00000 0.00000 0.00000 0.00000 -3.11542 D64 0.07331 0.00000 0.00000 0.00000 0.00000 0.07331 D65 0.07329 0.00000 0.00000 0.00000 0.00000 0.07329 D66 -3.02116 0.00000 0.00000 0.00000 0.00000 -3.02116 D67 -0.03429 -0.00000 -0.00000 -0.00000 -0.00000 -0.03429 D68 3.05789 0.00000 -0.00000 -0.00000 -0.00000 3.05789 D69 3.07057 -0.00000 -0.00000 -0.00000 -0.00000 3.07057 D70 -0.03123 0.00000 0.00000 -0.00000 -0.00000 -0.03123 D71 0.06481 0.00000 0.00000 0.00000 0.00000 0.06481 D72 -3.12964 0.00000 -0.00000 0.00000 0.00000 -3.12964 D73 -3.07518 0.00000 0.00000 0.00000 0.00000 -3.07518 D74 0.01356 0.00000 -0.00000 0.00000 0.00000 0.01356 D75 0.00378 -0.00000 0.00000 -0.00000 -0.00000 0.00378 D76 3.13672 -0.00000 -0.00000 -0.00000 -0.00000 3.13672 D77 -3.13170 0.00000 0.00000 -0.00000 0.00000 -3.13170 D78 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D79 -3.09279 0.00000 0.00000 -0.00000 0.00000 -3.09279 D80 0.04895 0.00000 0.00000 -0.00000 0.00000 0.04895 D81 0.05793 0.00000 0.00000 -0.00000 0.00000 0.05793 D82 -3.08351 0.00000 0.00000 -0.00000 0.00000 -3.08351 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 -3.13542 0.00000 0.00000 -0.00000 -0.00000 -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 3.13687 0.00000 -0.00000 0.00000 0.00000 3.13687 D94 -0.00337 -0.00000 -0.00000 0.00000 -0.00000 -0.00337 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 3.13938 -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 -0.00029 -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 0.000003 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-4.319682D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.789 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6934 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3576 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3859 -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) 1.3422 -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) 1.3887 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0896 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3713 -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) 1.409 -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) 1.0838 -DE/DX = 0.0 ! ! R40 R(27,28) 1.405 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0839 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4059 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4328 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3878 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0841 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0832 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.8431 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.4157 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.5162 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.3009 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.5227 -DE/DX = 0.0 ! ! A6 A(7,8,13) 121.085 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.3753 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.51 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.2167 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2153 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5665 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.4428 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.8695 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.6876 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.6483 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.5283 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.1092 -DE/DX = 0.0 ! ! A18 A(14,13,42) 109.9021 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.9535 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.6777 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.8899 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.9588 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.0081 -DE/DX = 0.0 ! ! A24 A(13,14,15) 110.9233 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.2134 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.9104 -DE/DX = 0.0 ! ! A27 A(14,15,16) 120.1724 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.9903 -DE/DX = 0.0 ! ! A29 A(16,15,20) 117.7767 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.8015 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.3538 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.7805 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.1529 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.6217 -DE/DX = 0.0 ! ! A35 A(16,17,18) 122.1723 -DE/DX = 0.0 ! ! A36 A(17,18,19) 118.8978 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.2419 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.8018 -DE/DX = 0.0 ! ! A39 A(18,19,20) 118.6961 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.0998 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.3692 -DE/DX = 0.0 ! ! A42 A(15,20,19) 123.494 -DE/DX = 0.0 ! ! A43 A(14,21,22) 128.1816 -DE/DX = 0.0 ! ! A44 A(14,21,36) 116.6351 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.1833 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.3943 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.6766 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.8695 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.9336 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.2299 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.8356 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.3162 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.3526 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.3293 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.5824 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.3645 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.0531 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.6854 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.8012 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.513 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7851 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.2134 -DE/DX = 0.0 ! ! A63 A(28,27,39) 120.0015 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.9946 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.9728 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.0326 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.7565 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.9595 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.284 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.7252 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.1974 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.0774 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.0202 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.988 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3903 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.8286 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.0971 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7769 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -166.8609 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -46.4873 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 73.595 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1177 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.6905 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.2299 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.784 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.1826 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -178.8187 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.0393 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.5412 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.2736 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.7397 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 178.7624 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -1.2508 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 102.4859 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -18.7527 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -137.6437 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -75.851 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 162.9104 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 44.0194 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.5878 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.7521 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.5234 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.945 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 64.7604 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -56.2976 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -174.502 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -175.3632 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 63.5788 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -54.6256 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -55.7755 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.8335 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 64.962 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.1416 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.2481 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 114.6517 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.4548 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -125.1587 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.7348 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 7.2997 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -172.7935 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -109.0705 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 70.8363 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 130.2861 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -49.8071 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -178.3175 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.2679 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.0911 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.9584 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 2.7487 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.4831 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -174.4241 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 3.3441 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.9484 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.6104 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 2.8952 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.7668 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.5006 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 4.2004 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.1993 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -173.0996 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -1.9649 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 175.2041 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 175.9307 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -1.7895 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 3.7131 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -179.315 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.1948 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.7771 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.2165 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.721 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.4332 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.0713 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -177.2039 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 2.8044 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.3194 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.6723 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8761 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.3618 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1157 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.6464 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8844 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0503 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1076 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9577 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0379 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9604 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.7296 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.1929 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0496 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9707 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8731 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1066 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0576 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9701 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9627 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) 0.0096 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0218 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9559 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9504 -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 2.176692 5.334115 7.729666 2 9 0 -0.350239 7.448848 1.367156 3 9 0 2.902101 10.173458 4.808731 4 8 0 2.670615 5.922652 5.014238 5 1 0 1.722397 5.726680 4.969564 6 7 0 5.256574 6.050113 1.667678 7 7 0 4.960324 8.130417 2.528370 8 7 0 4.756778 7.180518 3.485722 9 7 0 1.853441 7.720870 8.754257 10 7 0 -0.050924 9.151662 15.999477 11 6 0 5.256021 7.399781 1.464390 12 6 0 4.935175 5.952676 2.948984 13 6 0 4.376922 7.547802 4.835838 14 6 0 2.858119 7.325573 5.114051 15 6 0 1.977219 8.111075 4.077690 16 6 0 1.169405 7.414360 3.168654 17 6 0 0.428547 8.136949 2.240718 18 6 0 0.421765 9.535104 2.219572 19 6 0 1.247673 10.223559 3.098380 20 6 0 2.010418 9.506297 3.983879 21 6 0 2.502282 7.840482 6.461921 22 6 0 2.169715 7.117856 7.592156 23 6 0 1.760464 5.492727 9.363432 24 6 0 1.630343 6.842887 9.744712 25 6 0 1.271650 7.317443 11.095043 26 6 0 1.089211 6.424427 12.164653 27 6 0 0.749189 6.891365 13.427713 28 6 0 0.586034 8.270403 13.641431 29 6 0 0.767978 9.172694 12.578731 30 6 0 1.107483 8.695578 11.320537 31 6 0 0.234675 8.756463 14.942664 32 1 0 5.485479 7.855351 0.510737 33 1 0 4.821719 5.044085 3.521134 34 1 0 1.137524 6.332841 3.132674 35 1 0 -0.267749 10.037163 1.541536 36 1 0 2.501600 8.917422 6.586178 37 1 0 1.622193 4.614117 9.977533 38 1 0 1.214212 5.357040 12.023983 39 1 0 0.610955 6.195768 14.247451 40 1 0 0.642415 10.236708 12.744391 41 1 0 1.248224 9.386068 10.497893 42 1 0 4.628704 8.596354 4.973004 43 1 0 4.941678 6.938252 5.544476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165124 0.000000 3 F 5.698888 5.463118 0.000000 4 O 2.822036 4.975544 4.262062 0.000000 5 H 2.824651 4.498781 4.603413 0.969288 0.000000 6 N 6.837106 5.786460 5.693130 4.231180 4.847418 7 N 6.528506 5.478598 3.689220 4.036896 4.713974 8 N 5.298784 5.535516 3.761365 2.875876 3.677350 9 N 2.617419 7.713589 4.762568 4.229552 4.279938 10 N 9.376871 14.734109 11.618830 11.768974 11.684782 11 C 7.280310 5.607317 4.941542 4.633319 5.250905 12 C 5.553986 5.716320 5.040541 3.065030 3.802073 13 C 4.256250 5.864094 3.011628 2.363138 3.221936 14 C 3.357334 4.934367 2.864543 1.418911 1.966520 15 C 4.592191 3.633538 2.375553 2.479337 2.558459 16 C 5.113206 2.357096 3.647563 2.808025 2.529297 17 C 6.406282 1.357608 4.106158 4.197904 3.863942 18 C 7.147672 2.382240 3.641883 5.090903 4.874238 19 C 6.798422 3.639983 2.380114 4.918646 4.893732 20 C 5.609427 4.080814 1.385851 3.786821 3.916637 21 C 2.827554 5.852083 2.887156 2.408774 2.702500 22 C 1.789048 6.723864 4.197684 2.885321 3.002242 23 C 1.693398 8.498347 6.630074 4.464157 4.400256 24 C 2.575909 8.629794 6.088841 4.930151 4.904736 25 C 4.009795 9.863041 7.094570 6.393649 6.344698 26 C 4.694732 10.941087 8.452892 7.340371 7.256519 27 C 6.077049 12.123389 9.470692 8.684287 8.593247 28 C 6.789768 12.337317 9.327506 9.180734 9.108410 29 C 6.342917 11.398310 8.119661 8.450110 8.407458 30 C 5.033587 10.136522 6.914361 7.064128 7.037566 31 C 8.216523 13.650875 10.574480 10.608390 10.528800 32 H 8.331724 5.912216 5.524511 5.651575 6.210730 33 H 4.979159 6.096856 5.626128 2.761971 3.488507 34 H 4.817641 2.564364 4.546784 2.461485 2.020811 35 H 8.147816 2.595493 4.554240 6.133746 5.855965 36 H 3.775344 6.126000 2.212995 3.386474 3.660796 37 H 2.424619 9.277111 7.698114 5.238870 5.131042 38 H 4.400915 10.972289 8.837800 7.181752 7.082352 39 H 6.758365 12.976752 10.495751 9.464091 9.355989 40 H 7.178921 11.755808 8.251356 9.081847 9.052881 41 H 4.994343 9.469861 5.976777 6.639949 6.646682 42 H 4.924810 6.253702 2.344227 3.314286 4.084319 43 H 3.872138 6.761294 3.894580 2.543683 3.487435 6 7 8 9 10 6 N 0.000000 7 N 2.270731 0.000000 8 N 2.198384 1.363914 0.000000 9 N 8.036936 6.970088 6.039769 0.000000 10 N 15.594537 14.409242 13.549667 7.626728 0.000000 11 C 1.364892 1.324130 2.093586 8.051261 15.572459 12 C 1.324589 2.218130 1.351854 6.806232 14.332133 13 C 3.613046 2.450348 1.449829 4.663895 12.116312 14 C 4.388265 3.428234 2.505475 3.796938 11.414448 15 C 4.561786 3.361501 2.990370 4.694449 12.137758 16 C 4.562789 3.910725 3.608941 5.635673 13.005285 17 C 5.290850 4.540902 4.604169 6.680542 13.804455 18 C 5.985409 4.760990 5.093088 6.931324 13.793340 19 C 5.961195 4.299993 4.660896 6.214447 13.010519 20 C 5.277075 3.565600 3.633167 5.095969 12.196290 21 C 5.811739 4.647457 3.791578 2.385395 9.960071 22 C 6.765221 5.869814 4.853826 1.346898 8.930321 23 C 8.471015 7.994660 6.809847 2.311787 7.791407 24 C 8.889124 8.051217 7.004538 1.342247 6.875985 25 C 10.313145 9.362432 8.370582 2.445509 5.400651 26 C 11.300154 10.523966 9.452331 3.727681 4.841858 27 C 12.622307 11.750088 10.723225 4.873257 3.516119 28 C 13.042791 11.943791 11.032742 5.078659 2.596673 29 C 12.204469 10.939463 10.127295 4.232330 3.517463 30 C 10.834718 9.615923 8.774798 2.844697 4.841735 31 C 14.448842 13.298059 12.417510 6.479910 1.163874 32 H 2.156338 2.102925 3.136389 9.009185 16.499492 33 H 2.153251 3.245033 2.137714 6.584940 14.011562 34 H 4.380950 4.267349 3.733926 5.834498 13.225459 35 H 6.814002 5.651750 6.098045 7.866893 14.486655 36 H 6.324791 4.809418 4.208977 2.559768 9.756046 37 H 9.182837 8.888055 7.652167 3.346908 7.723499 38 H 11.138855 10.577885 9.422142 4.085023 5.639528 39 H 13.410953 12.648981 11.574644 5.834799 3.499284 40 H 12.708722 11.289282 10.582591 4.870030 3.500518 41 H 10.255153 8.880858 8.145241 2.485847 5.657751 42 H 4.219329 2.510638 2.057426 4.771418 11.991263 43 H 3.989676 3.243224 2.081190 4.522432 11.795435 11 12 13 14 15 11 C 0.000000 12 C 2.097873 0.000000 13 C 3.487318 2.533040 0.000000 14 C 4.367547 3.299473 1.559984 0.000000 15 C 4.252743 3.831732 2.578884 1.570682 0.000000 16 C 4.427771 4.045466 3.617385 2.577636 1.401543 17 C 4.944755 5.057903 4.761451 3.849311 2.402816 18 C 5.338533 5.808331 5.141740 4.381308 2.810676 19 C 5.168220 5.644505 4.468852 3.880050 2.440056 20 C 4.617269 4.717355 3.187770 2.598354 1.398767 21 C 5.722990 4.671563 2.498816 1.486104 2.456311 22 C 6.866898 5.528514 3.557233 2.580320 3.657186 23 C 8.845939 7.171854 5.618567 4.756197 5.902694 24 C 9.056456 7.608963 5.669007 4.814919 5.817539 25 C 10.422642 9.035612 6.990953 6.187828 7.097247 26 C 11.524289 9.997126 8.110643 7.324758 8.308568 27 C 12.794182 11.322869 9.349420 8.587962 9.508873 28 C 13.070849 11.773500 9.614128 8.875319 9.665708 29 C 12.116696 10.975703 8.695811 7.968813 8.651993 30 C 10.771865 9.605084 7.352410 6.592579 7.318258 31 C 14.447089 13.183485 10.989404 10.272854 11.022733 32 H 1.081503 3.141346 4.475487 5.326742 5.009635 33 H 3.157232 1.079707 2.862672 3.405628 4.219877 34 H 4.569852 3.821051 3.856242 2.805677 2.181802 35 H 6.121582 6.762719 6.214686 5.466867 3.896380 36 H 6.010223 5.285942 2.907986 2.197327 2.686574 37 H 9.666345 7.884675 6.529324 5.703768 6.867525 38 H 11.489735 9.826289 8.153012 7.370530 8.444552 39 H 13.654044 12.100137 10.226874 9.473394 10.438348 40 H 12.512871 11.520882 9.149971 8.462041 9.022844 41 H 10.080275 9.075672 6.725090 5.985245 6.586049 42 H 3.759745 3.343593 1.087046 2.183976 2.840327 43 H 4.118121 2.776325 1.092093 2.162522 3.509272 16 17 18 19 20 16 C 0.000000 17 C 1.389990 0.000000 18 C 2.440754 1.398331 0.000000 19 C 2.811168 2.400103 1.388668 0.000000 20 C 2.397519 2.723241 2.374327 1.371259 0.000000 21 C 3.578232 4.712412 5.019743 4.308887 3.026147 22 C 4.544877 5.719101 6.145167 5.539817 4.330091 23 C 6.512856 7.713558 8.316710 7.867312 6.716458 24 C 6.616917 7.709011 8.083095 7.466532 6.358098 25 C 7.927641 8.932049 9.187727 8.508390 7.476999 26 C 9.050657 10.092259 10.441572 9.831368 8.790427 27 C 10.280972 11.260690 11.520373 10.864948 9.880008 28 C 10.523887 11.402582 11.492838 10.742835 9.839950 29 C 9.581358 10.395311 10.371277 9.550469 8.690594 30 C 8.252184 9.122288 9.165292 8.364104 7.436336 31 C 11.887063 12.718523 12.748269 11.977712 11.127016 32 H 5.087975 5.352073 5.602043 5.501210 5.183087 33 H 4.368277 5.523154 6.420507 6.307097 5.294231 34 H 1.082586 2.133785 3.405958 3.892428 3.399606 35 H 3.404706 2.141144 1.089599 2.180599 3.381850 36 H 3.964014 4.877469 4.875909 3.929765 2.712930 37 H 7.376125 8.584489 9.265156 8.884191 7.746486 38 H 9.091283 10.200855 10.686940 10.166145 9.082596 39 H 11.159595 12.164008 12.484263 11.871406 10.874696 40 H 9.996905 10.713631 10.550486 9.664990 8.896713 41 H 7.590230 8.391252 8.320808 7.446756 6.559556 42 H 4.076707 5.031676 5.114781 4.194447 2.943092 43 H 4.483442 5.720144 6.182899 5.515641 4.197929 21 22 23 24 25 21 C 0.000000 22 C 1.382107 0.000000 23 C 3.805393 2.438432 0.000000 24 C 3.540083 2.236074 1.408985 0.000000 25 C 4.822225 3.621681 2.562617 1.475553 0.000000 26 C 6.043437 4.749321 3.027455 2.514765 1.405285 27 C 7.245441 6.010233 4.415568 3.787251 2.428138 28 C 7.443266 6.358470 5.234123 4.279346 2.803978 29 C 6.495996 5.572535 4.986515 3.768731 2.428368 30 C 5.126675 4.185494 3.809842 2.487784 1.406078 31 C 8.826328 7.775563 6.641373 5.712124 4.236777 32 H 6.657047 7.853960 9.890801 10.057507 11.404966 33 H 4.674169 5.282696 6.610977 7.221738 8.668059 34 H 3.901209 4.644206 6.317927 6.649968 8.024136 35 H 6.058768 7.146579 9.270793 9.005457 10.051673 36 H 1.084085 2.088200 4.471125 3.878031 4.939897 37 H 4.852166 3.501216 1.080831 2.240912 2.946129 38 H 6.226006 4.863594 2.719437 2.752451 2.170117 39 H 8.179039 6.897313 5.066486 4.661820 3.410622 40 H 6.976420 6.213325 5.931802 4.635957 3.411509 41 H 4.500063 3.799636 4.087480 2.679751 2.153218 42 H 2.703681 3.884912 6.093863 5.902035 7.098225 43 H 2.757966 3.450946 5.176301 5.349394 6.664960 26 27 28 29 30 26 C 0.000000 27 C 1.388872 0.000000 28 C 2.416959 1.405006 0.000000 29 C 2.797789 2.434253 1.405903 0.000000 30 C 2.423013 2.797097 2.416451 1.387788 0.000000 31 C 3.726388 2.457315 1.432799 2.458829 3.726299 32 H 12.537482 13.791663 14.021125 13.024081 11.692929 33 H 9.515639 10.869142 11.435496 10.747944 9.378680 34 H 9.032572 10.317489 10.700106 9.870629 8.522003 35 H 11.302381 12.337399 12.257971 11.119340 9.965941 36 H 6.271303 7.347275 7.339252 6.243501 4.940337 37 H 2.888734 4.225131 5.278845 5.317568 4.327460 38 H 1.083849 2.130928 3.390934 3.881506 3.413512 39 H 2.149200 1.083944 2.161480 3.416339 3.881033 40 H 3.881908 3.416087 2.161993 1.084129 2.149123 41 H 3.402159 3.880260 3.400740 2.146171 1.083202 42 H 8.304522 9.457257 9.570322 8.548945 7.259477 43 H 7.676734 8.928862 9.290153 8.478988 7.152071 31 32 33 34 35 31 C 0.000000 32 H 15.383870 0.000000 33 H 12.855897 4.172084 0.000000 34 H 12.089870 5.300689 3.922383 0.000000 35 H 13.471558 6.238789 7.399481 4.269486 0.000000 36 H 8.660007 6.851460 5.457123 4.524097 5.862723 37 H 6.613377 10.726174 7.218513 7.073968 10.205262 38 H 4.586313 12.531565 9.241780 8.945024 11.575036 39 H 2.679938 14.670123 11.580621 11.128088 13.302959 40 H 2.681376 13.371179 11.379736 10.386069 11.241539 41 H 4.602138 10.956309 8.960907 7.973764 9.107054 42 H 10.896203 4.603800 3.842369 4.549577 6.150298 43 H 10.667132 5.145417 2.774198 4.544767 7.263946 36 37 38 39 40 36 H 0.000000 37 H 5.549151 0.000000 38 H 6.625965 2.215026 0.000000 39 H 8.347278 4.664377 2.451773 0.000000 40 H 6.566634 6.342633 4.965592 4.311540 0.000000 41 H 4.134259 4.814783 4.308500 4.964203 2.477367 42 H 2.688864 7.067010 8.477513 10.388478 8.886829 43 H 3.310021 6.006045 7.640566 9.749267 9.011229 41 42 43 41 H 0.000000 42 H 6.525005 0.000000 43 H 6.646032 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): 0.3099657 0.0578090 0.0546211 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.95723 -24.70490 -24.70063 -19.19144 -14.43061 Alpha occ. eigenvalues -- -14.37322 -14.36515 -14.34928 -14.33314 -10.30107 Alpha occ. eigenvalues -- -10.28941 -10.27219 -10.27085 -10.26759 -10.26378 Alpha occ. eigenvalues -- -10.25887 -10.25531 -10.25284 -10.24738 -10.24520 Alpha occ. eigenvalues -- -10.23941 -10.23446 -10.22466 -10.22369 -10.22291 Alpha occ. eigenvalues -- -10.21966 -10.21511 -10.20283 -10.19486 -10.16819 Alpha occ. eigenvalues -- -8.01716 -5.98070 -5.97705 -5.97514 -1.21431 Alpha occ. eigenvalues -- -1.20329 -1.08450 -1.06926 -1.00124 -0.92020 Alpha occ. eigenvalues -- -0.91218 -0.88786 -0.86781 -0.85114 -0.84028 Alpha occ. eigenvalues -- -0.83719 -0.80763 -0.77558 -0.77446 -0.74788 Alpha occ. eigenvalues -- -0.73768 -0.72146 -0.67320 -0.66325 -0.63607 Alpha occ. eigenvalues -- -0.63358 -0.61746 -0.60801 -0.60482 -0.59561 Alpha occ. eigenvalues -- -0.58124 -0.56957 -0.55008 -0.54726 -0.53228 Alpha occ. eigenvalues -- -0.52330 -0.51509 -0.50475 -0.49592 -0.49302 Alpha occ. eigenvalues -- -0.48032 -0.47152 -0.46286 -0.46109 -0.45517 Alpha occ. eigenvalues -- -0.45300 -0.44603 -0.44257 -0.43619 -0.43373 Alpha occ. eigenvalues -- -0.42806 -0.42421 -0.41953 -0.41526 -0.41126 Alpha occ. eigenvalues -- -0.40867 -0.39099 -0.38561 -0.37607 -0.37420 Alpha occ. eigenvalues -- -0.37368 -0.36564 -0.35948 -0.34642 -0.34335 Alpha occ. eigenvalues -- -0.33686 -0.32552 -0.32369 -0.31586 -0.31072 Alpha occ. eigenvalues -- -0.29584 -0.28683 -0.27956 -0.27277 -0.26010 Alpha occ. eigenvalues -- -0.25474 -0.23401 -0.18821 Alpha virt. eigenvalues -- -0.15733 -0.07749 -0.02875 -0.01961 -0.00391 Alpha virt. eigenvalues -- -0.00066 0.00217 0.01124 0.02337 0.02951 Alpha virt. eigenvalues -- 0.04517 0.05780 0.07813 0.09345 0.09566 Alpha virt. eigenvalues -- 0.10155 0.11243 0.12101 0.12971 0.13192 Alpha virt. eigenvalues -- 0.14128 0.14537 0.14768 0.15735 0.16115 Alpha virt. eigenvalues -- 0.16710 0.16744 0.16861 0.17778 0.18175 Alpha virt. eigenvalues -- 0.19262 0.19687 0.19924 0.20896 0.21433 Alpha virt. eigenvalues -- 0.22464 0.23145 0.24037 0.24707 0.25651 Alpha virt. eigenvalues -- 0.26511 0.28022 0.28720 0.29355 0.29862 Alpha virt. eigenvalues -- 0.31449 0.31821 0.33497 0.33772 0.34388 Alpha virt. eigenvalues -- 0.35473 0.36407 0.37709 0.38948 0.39206 Alpha virt. eigenvalues -- 0.40256 0.41758 0.43374 0.44090 0.46057 Alpha virt. eigenvalues -- 0.46662 0.47447 0.48065 0.48436 0.49020 Alpha virt. eigenvalues -- 0.49430 0.50413 0.51062 0.52317 0.52614 Alpha virt. eigenvalues -- 0.52964 0.53185 0.53597 0.53846 0.54385 Alpha virt. eigenvalues -- 0.54885 0.55116 0.55958 0.56644 0.56771 Alpha virt. eigenvalues -- 0.57323 0.57753 0.58295 0.58532 0.58969 Alpha virt. eigenvalues -- 0.59224 0.60152 0.60427 0.60967 0.61121 Alpha virt. eigenvalues -- 0.62737 0.62856 0.63640 0.64185 0.64563 Alpha virt. eigenvalues -- 0.64916 0.65102 0.65424 0.65803 0.66549 Alpha virt. eigenvalues -- 0.68598 0.69014 0.69180 0.70109 0.70860 Alpha virt. eigenvalues -- 0.71062 0.71678 0.72676 0.73656 0.74713 Alpha virt. eigenvalues -- 0.74808 0.75916 0.76190 0.76443 0.77131 Alpha virt. eigenvalues -- 0.77816 0.78042 0.78363 0.78875 0.79216 Alpha virt. eigenvalues -- 0.80634 0.81012 0.81802 0.81995 0.82214 Alpha virt. eigenvalues -- 0.82554 0.83325 0.84498 0.84719 0.85259 Alpha virt. eigenvalues -- 0.85617 0.86458 0.86557 0.87363 0.87661 Alpha virt. eigenvalues -- 0.88593 0.88912 0.89234 0.90242 0.91205 Alpha virt. eigenvalues -- 0.91535 0.92673 0.93288 0.93720 0.95053 Alpha virt. eigenvalues -- 0.96035 0.96720 0.97666 0.98224 0.99609 Alpha virt. eigenvalues -- 1.00294 1.01495 1.02858 1.04359 1.05121 Alpha virt. eigenvalues -- 1.06739 1.08327 1.10107 1.10467 1.11630 Alpha virt. eigenvalues -- 1.12165 1.13919 1.15012 1.15306 1.17322 Alpha virt. eigenvalues -- 1.18299 1.19277 1.21243 1.21455 1.21829 Alpha virt. eigenvalues -- 1.22650 1.23797 1.24454 1.24526 1.26534 Alpha virt. eigenvalues -- 1.26913 1.28718 1.29496 1.30049 1.30707 Alpha virt. eigenvalues -- 1.31053 1.31883 1.34111 1.34615 1.34899 Alpha virt. eigenvalues -- 1.35956 1.36411 1.36884 1.37220 1.37418 Alpha virt. eigenvalues -- 1.39019 1.39377 1.40158 1.41204 1.41733 Alpha virt. eigenvalues -- 1.43007 1.43387 1.44734 1.45476 1.46359 Alpha virt. eigenvalues -- 1.46578 1.47741 1.48422 1.48884 1.49989 Alpha virt. eigenvalues -- 1.50345 1.51753 1.52063 1.53668 1.53963 Alpha virt. eigenvalues -- 1.56337 1.57648 1.60726 1.62042 1.63502 Alpha virt. eigenvalues -- 1.65042 1.65747 1.67619 1.69415 1.70875 Alpha virt. eigenvalues -- 1.72001 1.73591 1.74222 1.75692 1.76019 Alpha virt. eigenvalues -- 1.76746 1.77500 1.78430 1.79057 1.79823 Alpha virt. eigenvalues -- 1.80570 1.81018 1.82108 1.82569 1.83605 Alpha virt. eigenvalues -- 1.84326 1.85607 1.86614 1.87106 1.87715 Alpha virt. eigenvalues -- 1.88227 1.90348 1.90517 1.91144 1.91391 Alpha virt. eigenvalues -- 1.91846 1.92720 1.93374 1.94104 1.94700 Alpha virt. eigenvalues -- 1.95496 1.95657 1.96092 1.96965 1.98331 Alpha virt. eigenvalues -- 1.99139 2.00370 2.01544 2.01546 2.02350 Alpha virt. eigenvalues -- 2.03692 2.04369 2.05410 2.05442 2.05857 Alpha virt. eigenvalues -- 2.07430 2.08306 2.08764 2.09652 2.10360 Alpha virt. eigenvalues -- 2.11063 2.12066 2.13315 2.14640 2.15803 Alpha virt. eigenvalues -- 2.17890 2.18952 2.20688 2.21540 2.23265 Alpha virt. eigenvalues -- 2.23520 2.24953 2.25622 2.26757 2.26928 Alpha virt. eigenvalues -- 2.27460 2.28583 2.29298 2.29885 2.30161 Alpha virt. eigenvalues -- 2.30824 2.31552 2.33322 2.34238 2.35703 Alpha virt. eigenvalues -- 2.36517 2.37603 2.38513 2.39049 2.39407 Alpha virt. eigenvalues -- 2.41000 2.42218 2.42445 2.43311 2.44059 Alpha virt. eigenvalues -- 2.46150 2.46445 2.46938 2.48091 2.48358 Alpha virt. eigenvalues -- 2.48482 2.49825 2.51005 2.51339 2.52113 Alpha virt. eigenvalues -- 2.53682 2.54681 2.56328 2.57978 2.58540 Alpha virt. eigenvalues -- 2.58634 2.59297 2.60507 2.61414 2.62091 Alpha virt. eigenvalues -- 2.62615 2.63187 2.63354 2.64827 2.65303 Alpha virt. eigenvalues -- 2.66250 2.67074 2.68646 2.68855 2.69918 Alpha virt. eigenvalues -- 2.70931 2.73328 2.74759 2.75890 2.76591 Alpha virt. eigenvalues -- 2.79200 2.80191 2.80899 2.82028 2.82268 Alpha virt. eigenvalues -- 2.83661 2.85886 2.87462 2.89324 2.92411 Alpha virt. eigenvalues -- 2.93847 2.95027 2.96377 2.97022 3.02563 Alpha virt. eigenvalues -- 3.04074 3.05060 3.05516 3.07411 3.10918 Alpha virt. eigenvalues -- 3.13071 3.15154 3.16694 3.18024 3.19848 Alpha virt. eigenvalues -- 3.24170 3.24810 3.29044 3.31399 3.34632 Alpha virt. eigenvalues -- 3.37491 3.39901 3.40544 3.42602 3.43139 Alpha virt. eigenvalues -- 3.46775 3.49488 3.50246 3.55245 3.66082 Alpha virt. eigenvalues -- 3.76885 3.81655 3.92271 4.01230 4.01989 Alpha virt. eigenvalues -- 4.03435 4.05891 4.09623 4.10523 4.12755 Alpha virt. eigenvalues -- 4.13217 4.15149 4.16497 4.19853 4.20342 Alpha virt. eigenvalues -- 4.26534 4.29553 4.31880 4.35996 4.39653 Alpha virt. eigenvalues -- 4.40623 4.41047 4.44799 4.51237 4.60419 Alpha virt. eigenvalues -- 4.62253 4.68462 4.75721 4.88280 5.14444 Alpha virt. eigenvalues -- 5.41898 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.238337 -0.000000 -0.000003 0.025165 -0.000254 0.000000 2 F -0.000000 9.115228 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.157532 0.000010 0.000001 0.000000 4 O 0.025165 0.000000 0.000010 8.202541 0.284528 -0.000043 5 H -0.000254 0.000000 0.000001 0.284528 0.390269 0.000003 6 N 0.000000 0.000000 0.000000 -0.000043 0.000003 6.760945 7 N 0.000000 0.000000 -0.000081 0.000077 0.000002 -0.066364 8 N -0.000027 -0.000000 -0.000295 -0.002584 -0.000137 -0.074113 9 N -0.076471 -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 0.448404 12 C -0.000002 -0.000000 -0.000008 0.004295 -0.000314 0.502591 13 C -0.000124 0.000000 -0.004065 -0.062105 0.007978 0.005691 14 C -0.002770 -0.000018 -0.002176 0.192792 -0.024615 -0.000029 15 C 0.000819 0.004280 -0.059867 -0.034272 -0.005231 -0.000077 16 C -0.000061 -0.042258 0.001919 -0.003055 0.004131 -0.000168 17 C -0.000009 0.274252 0.000183 0.000835 -0.000057 -0.000007 18 C 0.000001 -0.043592 0.001658 -0.000003 -0.000027 0.000000 19 C -0.000002 0.004031 -0.037913 -0.000079 0.000008 0.000000 20 C -0.000055 -0.000002 0.235038 0.002378 0.000357 0.000008 21 C -0.068558 0.000000 -0.003451 -0.051304 -0.003200 -0.000000 22 C 0.259308 0.000000 0.000836 -0.008942 0.001092 0.000000 23 C 0.308027 0.000000 0.000000 0.000559 -0.000141 0.000000 24 C -0.061037 0.000000 -0.000000 0.000022 -0.000004 0.000000 25 C 0.002917 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 -0.042208 33 H 0.000042 -0.000000 0.000000 0.004679 -0.000169 -0.031657 34 H -0.000074 -0.001112 -0.000017 0.007933 0.001309 -0.000001 35 H -0.000000 0.000046 -0.000013 -0.000000 -0.000000 0.000000 36 H 0.004753 -0.000000 0.020527 0.002856 -0.000029 -0.000000 37 H -0.028097 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 0.014590 0.002976 -0.000208 -0.000185 43 H 0.001150 -0.000000 0.000152 -0.001440 -0.000271 0.000114 7 8 9 10 11 12 1 S 0.000000 -0.000027 -0.076471 -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 -0.002584 0.000193 0.000000 0.000008 0.004295 5 H 0.000002 -0.000137 0.000002 0.000000 0.000000 -0.000314 6 N -0.066364 -0.074113 -0.000000 0.000000 0.448404 0.502591 7 N 6.798848 0.281621 -0.000000 0.000000 0.464720 -0.099449 8 N 0.281621 6.681965 0.000000 0.000000 -0.108394 0.383834 9 N -0.000000 0.000000 6.945486 -0.000000 0.000000 -0.000000 10 N 0.000000 0.000000 -0.000000 6.730670 0.000000 0.000000 11 C 0.464720 -0.108394 0.000000 0.000000 4.684995 -0.113465 12 C -0.099449 0.383834 -0.000000 0.000000 -0.113465 4.675478 13 C -0.048126 0.247323 -0.000028 0.000000 0.008201 -0.041354 14 C 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-0.005968 -0.012050 -0.000182 -0.000175 -0.012765 -0.000000 25 C -0.005871 -0.035520 0.002959 0.003150 -0.040622 -0.000000 26 C 0.002536 0.367793 -0.029453 0.000540 0.004898 0.000000 27 C 0.000100 -0.032386 0.374738 0.004328 0.000486 -0.000000 28 C 0.000000 0.003612 -0.040695 -0.041555 0.003814 0.000000 29 C 0.000002 0.000551 0.004233 0.375398 -0.036028 0.000000 30 C -0.000209 0.004846 0.000615 -0.029830 0.372576 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 0.000082 0.000593 37 H 0.471531 0.002283 -0.000002 0.000000 -0.000009 0.000000 38 H 0.002283 0.572195 -0.004968 0.000015 -0.000137 0.000000 39 H -0.000002 -0.004968 0.558682 -0.000139 0.000015 0.000000 40 H 0.000000 0.000015 -0.000139 0.560364 -0.004931 0.000000 41 H -0.000009 -0.000137 0.000015 -0.004931 0.560439 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.527510 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.020335 43 1 S 0.001150 2 F -0.000000 3 F 0.000152 4 O -0.001440 5 H -0.000271 6 N 0.000114 7 N 0.002609 8 N -0.035488 9 N -0.000031 10 N 0.000000 11 C -0.000221 12 C -0.001110 13 C 0.378429 14 C -0.037317 15 C 0.005474 16 C -0.000003 17 C -0.000000 18 C -0.000000 19 C 0.000000 20 C 0.000032 21 C -0.002653 22 C 0.001285 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 -0.020335 43 H 0.541377 Mulliken charges: 1 1 S 0.396644 2 F -0.310856 3 F -0.324554 4 O -0.568019 5 H 0.344974 6 N -0.502904 7 N -0.295886 8 N -0.268834 9 N -0.488586 10 N -0.526289 11 C 0.211828 12 C 0.291725 13 C -0.026104 14 C 0.183927 15 C 0.029903 16 C -0.207092 17 C 0.343422 18 C -0.193370 19 C -0.211302 20 C 0.275449 21 C -0.055560 22 C 0.087981 23 C -0.292802 24 C 0.291005 25 C 0.097500 26 C -0.128270 27 C -0.089306 28 C 0.099052 29 C -0.083489 30 C -0.111300 31 C 0.261783 32 H 0.132677 33 H 0.158934 34 H 0.118381 35 H 0.103940 36 H 0.179630 37 H 0.201082 38 H 0.129123 39 H 0.139989 40 H 0.138785 41 H 0.135553 42 H 0.164354 43 H 0.166881 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.396644 2 F -0.310856 3 F -0.324554 4 O -0.223045 6 N -0.502904 7 N -0.295886 8 N -0.268834 9 N -0.488586 10 N -0.526289 11 C 0.344505 12 C 0.450659 13 C 0.305131 14 C 0.183927 15 C 0.029903 16 C -0.088711 17 C 0.343422 18 C -0.089430 19 C -0.211302 20 C 0.275449 21 C 0.124069 22 C 0.087981 23 C -0.091720 24 C 0.291005 25 C 0.097500 26 C 0.000854 27 C 0.050683 28 C 0.099052 29 C 0.055296 30 C 0.024254 31 C 0.261783 Electronic spatial extent (au): = 102072.7680 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4000 Y= -10.6722 Z= 8.4686 Tot= 13.6298 Quadrupole moment (field-independent basis, Debye-Ang): XX= -183.6782 YY= -338.4080 ZZ= -157.5708 XY= -9.8728 XZ= 41.8397 YZ= -26.9785 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 42.8741 YY= -111.8557 ZZ= 68.9816 XY= -9.8728 XZ= 41.8397 YZ= -26.9785 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1161.1526 YYY= -5952.6501 ZZZ= -4941.9373 XYY= -560.8878 XXY= -1404.8458 XXZ= -1143.2970 XZZ= 106.6832 YZZ= -2170.2345 YYZ= -2019.8581 XYZ= 211.7522 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7916.2045 YYYY= -84625.1621 ZZZZ= -109042.5896 XXXY= -8383.7436 XXXZ= -5442.8743 YYYX= -10665.0089 YYYZ= -38250.4510 ZZZX= -593.5598 ZZZY= -50463.0538 XXYY= -12486.6524 XXZZ= -12325.4875 YYZZ= -34957.9448 XXYZ= -8965.2174 YYXZ= -922.2963 ZZXY= 244.9309 N-N= 2.787725593406D+03 E-N=-9.681063974591D+03 KE= 1.741312955775D+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=n,n-diMethylformamide)\\gaussian input\\0 ,1\S,2.1766921716,5.3341145816,7.7296656982\F,-0.350238778,7.448848001 1,1.3671559895\F,2.9021012917,10.1734581785,4.8087312394\O,2.670615348 9,5.9226520614,5.0142377638\H,1.7223971933,5.7266796237,4.9695642546\N ,5.2565737064,6.0501128347,1.6676782528\N,4.960324477,8.1304168526,2.5 283703183\N,4.7567777144,7.1805182579,3.4857215989\N,1.853440719,7.720 8700647,8.7542570441\N,-0.0509239091,9.1516618764,15.9994765948\C,5.25 60207009,7.3997806734,1.4643900348\C,4.9351754026,5.9526763794,2.94898 40711\C,4.3769222367,7.5478019874,4.8358384559\C,2.8581188964,7.325573 0461,5.1140509253\C,1.9772188927,8.1110748426,4.0776904813\C,1.1694052 068,7.4143597426,3.1686540874\C,0.4285473109,8.1369490453,2.2407175888 \C,0.4217648981,9.535104029,2.2195717612\C,1.2476727014,10.2235588187, 3.0983804587\C,2.0104181839,9.5062973912,3.9838790913\C,2.5022817684,7 .8404815802,6.4619207896\C,2.1697147782,7.11785603,7.5921563501\C,1.76 04636414,5.4927269107,9.3634319142\C,1.630343126,6.8428872082,9.744712 2326\C,1.271650043,7.3174426146,11.0950433977\C,1.089211081,6.42442698 91,12.1646525352\C,0.7491893961,6.8913646396,13.4277125327\C,0.5860335 894,8.270403286,13.6414310029\C,0.7679779132,9.1726939259,12.578730654 1\C,1.1074831578,8.6955782865,11.3205365925\C,0.234674689,8.7564629717 ,14.9426638531\H,5.4854789029,7.8553506759,0.5107369887\H,4.8217186649 ,5.0440845801,3.5211336658\H,1.1375235164,6.3328411387,3.1326735915\H, -0.267749356,10.0371625783,1.541535522\H,2.5015995403,8.9174217263,6.5 861775926\H,1.6221931716,4.6141170456,9.9775334355\H,1.214211966,5.357 0398519,12.0239832343\H,0.6109546668,6.195767588,14.2474506195\H,0.642 4153594,10.2367079838,12.7443913569\H,1.2482237527,9.38606752,10.49789 31465\H,4.6287043405,8.5963536687,4.9730040898\H,4.9416779254,6.938251 9119,5.5444761918\\Version=ES64L-G16RevA.03\HF=-1754.7520995\RMSD=3.41 9e-09\RMSF=7.337e-07\Dipole=0.1573814,-4.1987491,3.3318031\Quadrupole= 31.8758406,-83.1619408,51.2861001,-7.3401842,31.1067696,-20.0578548\PG =C01 [X(C21H13F2N5O1S1)]\\@ AS FAR AS THE LAWS OF MATHEMATICS REFER TO REALITY, THEY ARE NOT CERTAIN; AND AS FAR AS THEY ARE CERTAIN, THEY DO NOT REFER TO REALITY. -- ALBERT EINSTEIN Job cpu time: 0 days 8 hours 57 minutes 30.3 seconds. Elapsed time: 0 days 2 hours 14 minutes 32.9 seconds. File lengths (MBytes): RWF= 272 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Tue Mar 28 09:34:26 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-59935.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.1766921716,5.3341145816,7.7296656982 F,0,-0.350238778,7.4488480011,1.3671559895 F,0,2.9021012917,10.1734581785,4.8087312394 O,0,2.6706153489,5.9226520614,5.0142377638 H,0,1.7223971933,5.7266796237,4.9695642546 N,0,5.2565737064,6.0501128347,1.6676782528 N,0,4.960324477,8.1304168526,2.5283703183 N,0,4.7567777144,7.1805182579,3.4857215989 N,0,1.853440719,7.7208700647,8.7542570441 N,0,-0.0509239091,9.1516618764,15.9994765948 C,0,5.2560207009,7.3997806734,1.4643900348 C,0,4.9351754026,5.9526763794,2.9489840711 C,0,4.3769222367,7.5478019874,4.8358384559 C,0,2.8581188964,7.3255730461,5.1140509253 C,0,1.9772188927,8.1110748426,4.0776904813 C,0,1.1694052068,7.4143597426,3.1686540874 C,0,0.4285473109,8.1369490453,2.2407175888 C,0,0.4217648981,9.535104029,2.2195717612 C,0,1.2476727014,10.2235588187,3.0983804587 C,0,2.0104181839,9.5062973912,3.9838790913 C,0,2.5022817684,7.8404815802,6.4619207896 C,0,2.1697147782,7.11785603,7.5921563501 C,0,1.7604636414,5.4927269107,9.3634319142 C,0,1.630343126,6.8428872082,9.7447122326 C,0,1.271650043,7.3174426146,11.0950433977 C,0,1.089211081,6.4244269891,12.1646525352 C,0,0.7491893961,6.8913646396,13.4277125327 C,0,0.5860335894,8.270403286,13.6414310029 C,0,0.7679779132,9.1726939259,12.5787306541 C,0,1.1074831578,8.6955782865,11.3205365925 C,0,0.234674689,8.7564629717,14.9426638531 H,0,5.4854789029,7.8553506759,0.5107369887 H,0,4.8217186649,5.0440845801,3.5211336658 H,0,1.1375235164,6.3328411387,3.1326735915 H,0,-0.267749356,10.0371625783,1.541535522 H,0,2.5015995403,8.9174217263,6.5861775926 H,0,1.6221931716,4.6141170456,9.9775334355 H,0,1.214211966,5.3570398519,12.0239832343 H,0,0.6109546668,6.195767588,14.2474506195 H,0,0.6424153594,10.2367079838,12.7443913569 H,0,1.2482237527,9.38606752,10.4978931465 H,0,4.6287043405,8.5963536687,4.9730040898 H,0,4.9416779254,6.9382519119,5.5444761918 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.789 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.6934 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.3576 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.3859 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) 1.3422 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) 1.3887 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0896 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.3713 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) 1.409 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) 1.0838 calculate D2E/DX2 analytically ! ! R40 R(27,28) 1.405 calculate D2E/DX2 analytically ! ! R41 R(27,39) 1.0839 calculate D2E/DX2 analytically ! ! R42 R(28,29) 1.4059 calculate D2E/DX2 analytically ! ! R43 R(28,31) 1.4328 calculate D2E/DX2 analytically ! ! R44 R(29,30) 1.3878 calculate D2E/DX2 analytically ! ! R45 R(29,40) 1.0841 calculate D2E/DX2 analytically ! ! R46 R(30,41) 1.0832 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 88.8431 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 109.4157 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.5162 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 102.3009 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.5227 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 121.085 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 129.3753 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 112.51 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 115.2167 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.2153 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.5665 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.4428 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 126.8695 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.6876 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 112.6483 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.5283 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 109.1092 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 109.9021 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 107.9535 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.6777 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 104.8899 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 111.9588 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 112.0081 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 110.9233 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 110.2134 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 106.9104 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 120.1724 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 121.9903 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 117.7767 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 118.8015 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 122.3538 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 118.7805 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 118.1529 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.6217 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 122.1723 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 118.8978 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 118.2419 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 122.8018 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 118.6961 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 117.0998 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 119.3692 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 123.494 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 128.1816 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 116.6351 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 115.1833 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.3943 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.6766 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 121.8695 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 111.9336 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.2299 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 127.8356 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 114.3162 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 120.3526 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 125.3293 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.5824 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.3645 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 119.0531 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.6854 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.8012 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.513 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.7851 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.2134 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 120.0015 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 119.9946 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 119.9728 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 120.0326 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.7565 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 119.9595 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.284 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.7252 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 119.1974 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 120.0774 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 180.0202 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 179.988 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.3903 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 176.8286 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) 0.0971 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.7769 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -166.8609 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -46.4873 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 73.595 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.1177 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.6905 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.2299 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) 179.784 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.1826 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -178.8187 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) 0.0393 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.5412 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 0.2736 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) -179.7397 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 178.7624 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -1.2508 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 102.4859 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -18.7527 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -137.6437 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -75.851 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 162.9104 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 44.0194 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 0.5878 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -176.7521 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.5234 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) 179.945 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 64.7604 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -56.2976 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -174.502 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -175.3632 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 63.5788 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -54.6256 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -55.7755 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -176.8335 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 64.962 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -2.1416 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -179.2481 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 114.6517 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -62.4548 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -125.1587 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 57.7348 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 7.2997 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -172.7935 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -109.0705 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 70.8363 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 130.2861 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -49.8071 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -178.3175 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) -1.2679 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -1.0911 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 175.9584 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) 2.7487 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) -179.4831 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -174.4241 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 3.3441 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) -179.9484 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -2.6104 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 2.8952 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -179.7668 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -178.5006 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 4.2004 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 4.1993 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -173.0996 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -1.9649 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 175.2041 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 175.9307 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -1.7895 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 3.7131 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) -179.315 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -176.1948 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) 0.7771 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.2165 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.721 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -179.4332 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) 0.0713 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -177.2039 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 2.8044 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 3.3194 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -176.6723 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) -179.8761 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 0.3618 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.1157 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -179.6464 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) 179.8844 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) -0.0503 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.1076 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) 179.9577 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) -0.0379 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.9604 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.7296 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.1929 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.0496 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) 179.9707 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.8731 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.1066 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) 0.0576 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) -179.9701 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) -179.9627 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) 0.0096 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.0218 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) 179.9559 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.9504 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 2.176692 5.334115 7.729666 2 9 0 -0.350239 7.448848 1.367156 3 9 0 2.902101 10.173458 4.808731 4 8 0 2.670615 5.922652 5.014238 5 1 0 1.722397 5.726680 4.969564 6 7 0 5.256574 6.050113 1.667678 7 7 0 4.960324 8.130417 2.528370 8 7 0 4.756778 7.180518 3.485722 9 7 0 1.853441 7.720870 8.754257 10 7 0 -0.050924 9.151662 15.999477 11 6 0 5.256021 7.399781 1.464390 12 6 0 4.935175 5.952676 2.948984 13 6 0 4.376922 7.547802 4.835838 14 6 0 2.858119 7.325573 5.114051 15 6 0 1.977219 8.111075 4.077690 16 6 0 1.169405 7.414360 3.168654 17 6 0 0.428547 8.136949 2.240718 18 6 0 0.421765 9.535104 2.219572 19 6 0 1.247673 10.223559 3.098380 20 6 0 2.010418 9.506297 3.983879 21 6 0 2.502282 7.840482 6.461921 22 6 0 2.169715 7.117856 7.592156 23 6 0 1.760464 5.492727 9.363432 24 6 0 1.630343 6.842887 9.744712 25 6 0 1.271650 7.317443 11.095043 26 6 0 1.089211 6.424427 12.164653 27 6 0 0.749189 6.891365 13.427713 28 6 0 0.586034 8.270403 13.641431 29 6 0 0.767978 9.172694 12.578731 30 6 0 1.107483 8.695578 11.320537 31 6 0 0.234675 8.756463 14.942664 32 1 0 5.485479 7.855351 0.510737 33 1 0 4.821719 5.044085 3.521134 34 1 0 1.137524 6.332841 3.132674 35 1 0 -0.267749 10.037163 1.541536 36 1 0 2.501600 8.917422 6.586178 37 1 0 1.622193 4.614117 9.977533 38 1 0 1.214212 5.357040 12.023983 39 1 0 0.610955 6.195768 14.247451 40 1 0 0.642415 10.236708 12.744391 41 1 0 1.248224 9.386068 10.497893 42 1 0 4.628704 8.596354 4.973004 43 1 0 4.941678 6.938252 5.544476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.165124 0.000000 3 F 5.698888 5.463118 0.000000 4 O 2.822036 4.975544 4.262062 0.000000 5 H 2.824651 4.498781 4.603413 0.969288 0.000000 6 N 6.837106 5.786460 5.693130 4.231180 4.847418 7 N 6.528506 5.478598 3.689220 4.036896 4.713974 8 N 5.298784 5.535516 3.761365 2.875876 3.677350 9 N 2.617419 7.713589 4.762568 4.229552 4.279938 10 N 9.376871 14.734109 11.618830 11.768974 11.684782 11 C 7.280310 5.607317 4.941542 4.633319 5.250905 12 C 5.553986 5.716320 5.040541 3.065030 3.802073 13 C 4.256250 5.864094 3.011628 2.363138 3.221936 14 C 3.357334 4.934367 2.864543 1.418911 1.966520 15 C 4.592191 3.633538 2.375553 2.479337 2.558459 16 C 5.113206 2.357096 3.647563 2.808025 2.529297 17 C 6.406282 1.357608 4.106158 4.197904 3.863942 18 C 7.147672 2.382240 3.641883 5.090903 4.874238 19 C 6.798422 3.639983 2.380114 4.918646 4.893732 20 C 5.609427 4.080814 1.385851 3.786821 3.916637 21 C 2.827554 5.852083 2.887156 2.408774 2.702500 22 C 1.789048 6.723864 4.197684 2.885321 3.002242 23 C 1.693398 8.498347 6.630074 4.464157 4.400256 24 C 2.575909 8.629794 6.088841 4.930151 4.904736 25 C 4.009795 9.863041 7.094570 6.393649 6.344698 26 C 4.694732 10.941087 8.452892 7.340371 7.256519 27 C 6.077049 12.123389 9.470692 8.684287 8.593247 28 C 6.789768 12.337317 9.327506 9.180734 9.108410 29 C 6.342917 11.398310 8.119661 8.450110 8.407458 30 C 5.033587 10.136522 6.914361 7.064128 7.037566 31 C 8.216523 13.650875 10.574480 10.608390 10.528800 32 H 8.331724 5.912216 5.524511 5.651575 6.210730 33 H 4.979159 6.096856 5.626128 2.761971 3.488507 34 H 4.817641 2.564364 4.546784 2.461485 2.020811 35 H 8.147816 2.595493 4.554240 6.133746 5.855965 36 H 3.775344 6.126000 2.212995 3.386474 3.660796 37 H 2.424619 9.277111 7.698114 5.238870 5.131042 38 H 4.400915 10.972289 8.837800 7.181752 7.082352 39 H 6.758365 12.976752 10.495751 9.464091 9.355989 40 H 7.178921 11.755808 8.251356 9.081847 9.052881 41 H 4.994343 9.469861 5.976777 6.639949 6.646682 42 H 4.924810 6.253702 2.344227 3.314286 4.084319 43 H 3.872138 6.761294 3.894580 2.543683 3.487435 6 7 8 9 10 6 N 0.000000 7 N 2.270731 0.000000 8 N 2.198384 1.363914 0.000000 9 N 8.036936 6.970088 6.039769 0.000000 10 N 15.594537 14.409242 13.549667 7.626728 0.000000 11 C 1.364892 1.324130 2.093586 8.051261 15.572459 12 C 1.324589 2.218130 1.351854 6.806232 14.332133 13 C 3.613046 2.450348 1.449829 4.663895 12.116312 14 C 4.388265 3.428234 2.505475 3.796938 11.414448 15 C 4.561786 3.361501 2.990370 4.694449 12.137758 16 C 4.562789 3.910725 3.608941 5.635673 13.005285 17 C 5.290850 4.540902 4.604169 6.680542 13.804455 18 C 5.985409 4.760990 5.093088 6.931324 13.793340 19 C 5.961195 4.299993 4.660896 6.214447 13.010519 20 C 5.277075 3.565600 3.633167 5.095969 12.196290 21 C 5.811739 4.647457 3.791578 2.385395 9.960071 22 C 6.765221 5.869814 4.853826 1.346898 8.930321 23 C 8.471015 7.994660 6.809847 2.311787 7.791407 24 C 8.889124 8.051217 7.004538 1.342247 6.875985 25 C 10.313145 9.362432 8.370582 2.445509 5.400651 26 C 11.300154 10.523966 9.452331 3.727681 4.841858 27 C 12.622307 11.750088 10.723225 4.873257 3.516119 28 C 13.042791 11.943791 11.032742 5.078659 2.596673 29 C 12.204469 10.939463 10.127295 4.232330 3.517463 30 C 10.834718 9.615923 8.774798 2.844697 4.841735 31 C 14.448842 13.298059 12.417510 6.479910 1.163874 32 H 2.156338 2.102925 3.136389 9.009185 16.499492 33 H 2.153251 3.245033 2.137714 6.584940 14.011562 34 H 4.380950 4.267349 3.733926 5.834498 13.225459 35 H 6.814002 5.651750 6.098045 7.866893 14.486655 36 H 6.324791 4.809418 4.208977 2.559768 9.756046 37 H 9.182837 8.888055 7.652167 3.346908 7.723499 38 H 11.138855 10.577885 9.422142 4.085023 5.639528 39 H 13.410953 12.648981 11.574644 5.834799 3.499284 40 H 12.708722 11.289282 10.582591 4.870030 3.500518 41 H 10.255153 8.880858 8.145241 2.485847 5.657751 42 H 4.219329 2.510638 2.057426 4.771418 11.991263 43 H 3.989676 3.243224 2.081190 4.522432 11.795435 11 12 13 14 15 11 C 0.000000 12 C 2.097873 0.000000 13 C 3.487318 2.533040 0.000000 14 C 4.367547 3.299473 1.559984 0.000000 15 C 4.252743 3.831732 2.578884 1.570682 0.000000 16 C 4.427771 4.045466 3.617385 2.577636 1.401543 17 C 4.944755 5.057903 4.761451 3.849311 2.402816 18 C 5.338533 5.808331 5.141740 4.381308 2.810676 19 C 5.168220 5.644505 4.468852 3.880050 2.440056 20 C 4.617269 4.717355 3.187770 2.598354 1.398767 21 C 5.722990 4.671563 2.498816 1.486104 2.456311 22 C 6.866898 5.528514 3.557233 2.580320 3.657186 23 C 8.845939 7.171854 5.618567 4.756197 5.902694 24 C 9.056456 7.608963 5.669007 4.814919 5.817539 25 C 10.422642 9.035612 6.990953 6.187828 7.097247 26 C 11.524289 9.997126 8.110643 7.324758 8.308568 27 C 12.794182 11.322869 9.349420 8.587962 9.508873 28 C 13.070849 11.773500 9.614128 8.875319 9.665708 29 C 12.116696 10.975703 8.695811 7.968813 8.651993 30 C 10.771865 9.605084 7.352410 6.592579 7.318258 31 C 14.447089 13.183485 10.989404 10.272854 11.022733 32 H 1.081503 3.141346 4.475487 5.326742 5.009635 33 H 3.157232 1.079707 2.862672 3.405628 4.219877 34 H 4.569852 3.821051 3.856242 2.805677 2.181802 35 H 6.121582 6.762719 6.214686 5.466867 3.896380 36 H 6.010223 5.285942 2.907986 2.197327 2.686574 37 H 9.666345 7.884675 6.529324 5.703768 6.867525 38 H 11.489735 9.826289 8.153012 7.370530 8.444552 39 H 13.654044 12.100137 10.226874 9.473394 10.438348 40 H 12.512871 11.520882 9.149971 8.462041 9.022844 41 H 10.080275 9.075672 6.725090 5.985245 6.586049 42 H 3.759745 3.343593 1.087046 2.183976 2.840327 43 H 4.118121 2.776325 1.092093 2.162522 3.509272 16 17 18 19 20 16 C 0.000000 17 C 1.389990 0.000000 18 C 2.440754 1.398331 0.000000 19 C 2.811168 2.400103 1.388668 0.000000 20 C 2.397519 2.723241 2.374327 1.371259 0.000000 21 C 3.578232 4.712412 5.019743 4.308887 3.026147 22 C 4.544877 5.719101 6.145167 5.539817 4.330091 23 C 6.512856 7.713558 8.316710 7.867312 6.716458 24 C 6.616917 7.709011 8.083095 7.466532 6.358098 25 C 7.927641 8.932049 9.187727 8.508390 7.476999 26 C 9.050657 10.092259 10.441572 9.831368 8.790427 27 C 10.280972 11.260690 11.520373 10.864948 9.880008 28 C 10.523887 11.402582 11.492838 10.742835 9.839950 29 C 9.581358 10.395311 10.371277 9.550469 8.690594 30 C 8.252184 9.122288 9.165292 8.364104 7.436336 31 C 11.887063 12.718523 12.748269 11.977712 11.127016 32 H 5.087975 5.352073 5.602043 5.501210 5.183087 33 H 4.368277 5.523154 6.420507 6.307097 5.294231 34 H 1.082586 2.133785 3.405958 3.892428 3.399606 35 H 3.404706 2.141144 1.089599 2.180599 3.381850 36 H 3.964014 4.877469 4.875909 3.929765 2.712930 37 H 7.376125 8.584489 9.265156 8.884191 7.746486 38 H 9.091283 10.200855 10.686940 10.166145 9.082596 39 H 11.159595 12.164008 12.484263 11.871406 10.874696 40 H 9.996905 10.713631 10.550486 9.664990 8.896713 41 H 7.590230 8.391252 8.320808 7.446756 6.559556 42 H 4.076707 5.031676 5.114781 4.194447 2.943092 43 H 4.483442 5.720144 6.182899 5.515641 4.197929 21 22 23 24 25 21 C 0.000000 22 C 1.382107 0.000000 23 C 3.805393 2.438432 0.000000 24 C 3.540083 2.236074 1.408985 0.000000 25 C 4.822225 3.621681 2.562617 1.475553 0.000000 26 C 6.043437 4.749321 3.027455 2.514765 1.405285 27 C 7.245441 6.010233 4.415568 3.787251 2.428138 28 C 7.443266 6.358470 5.234123 4.279346 2.803978 29 C 6.495996 5.572535 4.986515 3.768731 2.428368 30 C 5.126675 4.185494 3.809842 2.487784 1.406078 31 C 8.826328 7.775563 6.641373 5.712124 4.236777 32 H 6.657047 7.853960 9.890801 10.057507 11.404966 33 H 4.674169 5.282696 6.610977 7.221738 8.668059 34 H 3.901209 4.644206 6.317927 6.649968 8.024136 35 H 6.058768 7.146579 9.270793 9.005457 10.051673 36 H 1.084085 2.088200 4.471125 3.878031 4.939897 37 H 4.852166 3.501216 1.080831 2.240912 2.946129 38 H 6.226006 4.863594 2.719437 2.752451 2.170117 39 H 8.179039 6.897313 5.066486 4.661820 3.410622 40 H 6.976420 6.213325 5.931802 4.635957 3.411509 41 H 4.500063 3.799636 4.087480 2.679751 2.153218 42 H 2.703681 3.884912 6.093863 5.902035 7.098225 43 H 2.757966 3.450946 5.176301 5.349394 6.664960 26 27 28 29 30 26 C 0.000000 27 C 1.388872 0.000000 28 C 2.416959 1.405006 0.000000 29 C 2.797789 2.434253 1.405903 0.000000 30 C 2.423013 2.797097 2.416451 1.387788 0.000000 31 C 3.726388 2.457315 1.432799 2.458829 3.726299 32 H 12.537482 13.791663 14.021125 13.024081 11.692929 33 H 9.515639 10.869142 11.435496 10.747944 9.378680 34 H 9.032572 10.317489 10.700106 9.870629 8.522003 35 H 11.302381 12.337399 12.257971 11.119340 9.965941 36 H 6.271303 7.347275 7.339252 6.243501 4.940337 37 H 2.888734 4.225131 5.278845 5.317568 4.327460 38 H 1.083849 2.130928 3.390934 3.881506 3.413512 39 H 2.149200 1.083944 2.161480 3.416339 3.881033 40 H 3.881908 3.416087 2.161993 1.084129 2.149123 41 H 3.402159 3.880260 3.400740 2.146171 1.083202 42 H 8.304522 9.457257 9.570322 8.548945 7.259477 43 H 7.676734 8.928862 9.290153 8.478988 7.152071 31 32 33 34 35 31 C 0.000000 32 H 15.383870 0.000000 33 H 12.855897 4.172084 0.000000 34 H 12.089870 5.300689 3.922383 0.000000 35 H 13.471558 6.238789 7.399481 4.269486 0.000000 36 H 8.660007 6.851460 5.457123 4.524097 5.862723 37 H 6.613377 10.726174 7.218513 7.073968 10.205262 38 H 4.586313 12.531565 9.241780 8.945024 11.575036 39 H 2.679938 14.670123 11.580621 11.128088 13.302959 40 H 2.681376 13.371179 11.379736 10.386069 11.241539 41 H 4.602138 10.956309 8.960907 7.973764 9.107054 42 H 10.896203 4.603800 3.842369 4.549577 6.150298 43 H 10.667132 5.145417 2.774198 4.544767 7.263946 36 37 38 39 40 36 H 0.000000 37 H 5.549151 0.000000 38 H 6.625965 2.215026 0.000000 39 H 8.347278 4.664377 2.451773 0.000000 40 H 6.566634 6.342633 4.965592 4.311540 0.000000 41 H 4.134259 4.814783 4.308500 4.964203 2.477367 42 H 2.688864 7.067010 8.477513 10.388478 8.886829 43 H 3.310021 6.006045 7.640566 9.749267 9.011229 41 42 43 41 H 0.000000 42 H 6.525005 0.000000 43 H 6.646032 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): 0.3099657 0.0578090 0.0546211 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 2787.7255934058 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-59935.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 4.00D-15 for 3058. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1798 244. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3058. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3020 857. Error on total polarization charges = 0.01041 SCF Done: E(RB3LYP) = -1754.75209946 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0077 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 519 NBasis= 519 NAE= 108 NBE= 108 NFC= 0 NFV= 0 NROrb= 519 NOA= 108 NOB= 108 NVA= 411 NVB= 411 **** Warning!!: The smallest alpha delta epsilon is 0.30887123D-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= 37.2190, EpsInf= 2.0463) 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= 37.2190, EpsInf= 2.0463) 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 6.39D-07. 3 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 9.06D-14 2.05D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 817 with 132 vectors. Isotropic polarizability for W= 0.000000 646.97 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 -24.70490 -24.70063 -19.19144 -14.43061 Alpha occ. eigenvalues -- -14.37322 -14.36515 -14.34928 -14.33314 -10.30107 Alpha occ. eigenvalues -- -10.28941 -10.27219 -10.27085 -10.26759 -10.26378 Alpha occ. eigenvalues -- -10.25887 -10.25531 -10.25284 -10.24738 -10.24520 Alpha occ. eigenvalues -- -10.23941 -10.23446 -10.22466 -10.22369 -10.22291 Alpha occ. eigenvalues -- -10.21966 -10.21511 -10.20283 -10.19486 -10.16819 Alpha occ. eigenvalues -- -8.01716 -5.98070 -5.97705 -5.97514 -1.21431 Alpha occ. eigenvalues -- -1.20329 -1.08450 -1.06926 -1.00124 -0.92020 Alpha occ. eigenvalues -- -0.91218 -0.88786 -0.86781 -0.85114 -0.84028 Alpha occ. eigenvalues -- -0.83719 -0.80763 -0.77558 -0.77446 -0.74788 Alpha occ. eigenvalues -- -0.73768 -0.72146 -0.67320 -0.66325 -0.63607 Alpha occ. eigenvalues -- -0.63358 -0.61746 -0.60801 -0.60482 -0.59561 Alpha occ. eigenvalues -- -0.58124 -0.56957 -0.55008 -0.54726 -0.53228 Alpha occ. eigenvalues -- -0.52330 -0.51509 -0.50475 -0.49592 -0.49302 Alpha occ. eigenvalues -- -0.48032 -0.47152 -0.46286 -0.46109 -0.45517 Alpha occ. eigenvalues -- -0.45300 -0.44603 -0.44257 -0.43619 -0.43373 Alpha occ. eigenvalues -- -0.42806 -0.42421 -0.41953 -0.41526 -0.41126 Alpha occ. eigenvalues -- -0.40867 -0.39099 -0.38561 -0.37607 -0.37420 Alpha occ. eigenvalues -- -0.37368 -0.36564 -0.35948 -0.34642 -0.34335 Alpha occ. eigenvalues -- -0.33686 -0.32552 -0.32369 -0.31586 -0.31072 Alpha occ. eigenvalues -- -0.29584 -0.28683 -0.27956 -0.27277 -0.26010 Alpha occ. eigenvalues -- -0.25474 -0.23401 -0.18821 Alpha virt. eigenvalues -- -0.15733 -0.07749 -0.02875 -0.01961 -0.00391 Alpha virt. eigenvalues -- -0.00066 0.00217 0.01124 0.02337 0.02951 Alpha virt. eigenvalues -- 0.04517 0.05780 0.07813 0.09345 0.09566 Alpha virt. eigenvalues -- 0.10155 0.11243 0.12101 0.12971 0.13192 Alpha virt. eigenvalues -- 0.14128 0.14537 0.14768 0.15735 0.16115 Alpha virt. eigenvalues -- 0.16710 0.16744 0.16861 0.17778 0.18175 Alpha virt. eigenvalues -- 0.19262 0.19687 0.19924 0.20896 0.21433 Alpha virt. eigenvalues -- 0.22464 0.23145 0.24037 0.24707 0.25651 Alpha virt. eigenvalues -- 0.26511 0.28022 0.28720 0.29355 0.29862 Alpha virt. eigenvalues -- 0.31449 0.31821 0.33497 0.33772 0.34388 Alpha virt. eigenvalues -- 0.35473 0.36407 0.37709 0.38948 0.39206 Alpha virt. eigenvalues -- 0.40256 0.41758 0.43374 0.44090 0.46057 Alpha virt. eigenvalues -- 0.46662 0.47447 0.48065 0.48436 0.49020 Alpha virt. eigenvalues -- 0.49430 0.50413 0.51062 0.52317 0.52614 Alpha virt. eigenvalues -- 0.52964 0.53185 0.53597 0.53846 0.54385 Alpha virt. eigenvalues -- 0.54885 0.55116 0.55958 0.56644 0.56771 Alpha virt. eigenvalues -- 0.57323 0.57753 0.58295 0.58532 0.58969 Alpha virt. eigenvalues -- 0.59224 0.60152 0.60427 0.60967 0.61121 Alpha virt. eigenvalues -- 0.62737 0.62856 0.63640 0.64185 0.64563 Alpha virt. eigenvalues -- 0.64916 0.65102 0.65424 0.65803 0.66549 Alpha virt. eigenvalues -- 0.68598 0.69014 0.69180 0.70109 0.70860 Alpha virt. eigenvalues -- 0.71062 0.71678 0.72676 0.73656 0.74713 Alpha virt. eigenvalues -- 0.74808 0.75916 0.76190 0.76443 0.77131 Alpha virt. eigenvalues -- 0.77816 0.78042 0.78363 0.78875 0.79216 Alpha virt. eigenvalues -- 0.80634 0.81012 0.81802 0.81995 0.82214 Alpha virt. eigenvalues -- 0.82554 0.83325 0.84498 0.84719 0.85259 Alpha virt. eigenvalues -- 0.85617 0.86458 0.86557 0.87363 0.87661 Alpha virt. eigenvalues -- 0.88593 0.88912 0.89234 0.90242 0.91205 Alpha virt. eigenvalues -- 0.91535 0.92673 0.93288 0.93720 0.95053 Alpha virt. eigenvalues -- 0.96035 0.96720 0.97666 0.98224 0.99609 Alpha virt. eigenvalues -- 1.00294 1.01495 1.02858 1.04359 1.05121 Alpha virt. eigenvalues -- 1.06739 1.08327 1.10107 1.10467 1.11630 Alpha virt. eigenvalues -- 1.12165 1.13919 1.15012 1.15306 1.17322 Alpha virt. eigenvalues -- 1.18299 1.19277 1.21243 1.21455 1.21829 Alpha virt. eigenvalues -- 1.22650 1.23797 1.24454 1.24526 1.26534 Alpha virt. eigenvalues -- 1.26913 1.28718 1.29496 1.30049 1.30707 Alpha virt. eigenvalues -- 1.31053 1.31883 1.34111 1.34615 1.34899 Alpha virt. eigenvalues -- 1.35956 1.36411 1.36884 1.37220 1.37418 Alpha virt. eigenvalues -- 1.39019 1.39377 1.40158 1.41204 1.41733 Alpha virt. eigenvalues -- 1.43007 1.43387 1.44734 1.45476 1.46359 Alpha virt. eigenvalues -- 1.46578 1.47741 1.48422 1.48884 1.49989 Alpha virt. eigenvalues -- 1.50345 1.51753 1.52063 1.53668 1.53963 Alpha virt. eigenvalues -- 1.56337 1.57648 1.60726 1.62042 1.63502 Alpha virt. eigenvalues -- 1.65042 1.65747 1.67619 1.69415 1.70875 Alpha virt. eigenvalues -- 1.72001 1.73591 1.74222 1.75692 1.76019 Alpha virt. eigenvalues -- 1.76746 1.77500 1.78430 1.79057 1.79823 Alpha virt. eigenvalues -- 1.80570 1.81018 1.82108 1.82569 1.83605 Alpha virt. eigenvalues -- 1.84326 1.85607 1.86614 1.87106 1.87715 Alpha virt. eigenvalues -- 1.88227 1.90348 1.90517 1.91144 1.91391 Alpha virt. eigenvalues -- 1.91846 1.92720 1.93374 1.94104 1.94700 Alpha virt. eigenvalues -- 1.95496 1.95657 1.96092 1.96965 1.98331 Alpha virt. eigenvalues -- 1.99139 2.00370 2.01544 2.01546 2.02350 Alpha virt. eigenvalues -- 2.03692 2.04369 2.05410 2.05442 2.05857 Alpha virt. eigenvalues -- 2.07430 2.08306 2.08764 2.09652 2.10360 Alpha virt. eigenvalues -- 2.11063 2.12066 2.13315 2.14640 2.15803 Alpha virt. eigenvalues -- 2.17890 2.18952 2.20688 2.21540 2.23265 Alpha virt. eigenvalues -- 2.23520 2.24953 2.25622 2.26757 2.26928 Alpha virt. eigenvalues -- 2.27460 2.28583 2.29298 2.29885 2.30161 Alpha virt. eigenvalues -- 2.30824 2.31552 2.33322 2.34238 2.35703 Alpha virt. eigenvalues -- 2.36517 2.37603 2.38513 2.39049 2.39407 Alpha virt. eigenvalues -- 2.41000 2.42218 2.42445 2.43311 2.44059 Alpha virt. eigenvalues -- 2.46150 2.46445 2.46938 2.48091 2.48358 Alpha virt. eigenvalues -- 2.48482 2.49825 2.51005 2.51339 2.52113 Alpha virt. eigenvalues -- 2.53682 2.54681 2.56328 2.57978 2.58540 Alpha virt. eigenvalues -- 2.58634 2.59297 2.60507 2.61414 2.62091 Alpha virt. eigenvalues -- 2.62615 2.63187 2.63354 2.64827 2.65303 Alpha virt. eigenvalues -- 2.66250 2.67074 2.68646 2.68855 2.69918 Alpha virt. eigenvalues -- 2.70931 2.73328 2.74759 2.75890 2.76591 Alpha virt. eigenvalues -- 2.79200 2.80191 2.80899 2.82028 2.82268 Alpha virt. eigenvalues -- 2.83661 2.85886 2.87462 2.89324 2.92411 Alpha virt. eigenvalues -- 2.93847 2.95027 2.96377 2.97022 3.02563 Alpha virt. eigenvalues -- 3.04074 3.05060 3.05516 3.07411 3.10918 Alpha virt. eigenvalues -- 3.13071 3.15154 3.16694 3.18024 3.19848 Alpha virt. eigenvalues -- 3.24170 3.24810 3.29044 3.31399 3.34632 Alpha virt. eigenvalues -- 3.37491 3.39901 3.40544 3.42602 3.43139 Alpha virt. eigenvalues -- 3.46775 3.49488 3.50246 3.55245 3.66082 Alpha virt. eigenvalues -- 3.76885 3.81655 3.92271 4.01230 4.01989 Alpha virt. eigenvalues -- 4.03435 4.05891 4.09623 4.10523 4.12755 Alpha virt. eigenvalues -- 4.13217 4.15149 4.16497 4.19853 4.20342 Alpha virt. eigenvalues -- 4.26534 4.29553 4.31880 4.35996 4.39653 Alpha virt. eigenvalues -- 4.40623 4.41047 4.44799 4.51237 4.60419 Alpha virt. eigenvalues -- 4.62253 4.68462 4.75721 4.88280 5.14444 Alpha virt. eigenvalues -- 5.41898 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.238337 -0.000000 -0.000003 0.025165 -0.000254 0.000000 2 F -0.000000 9.115228 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.157532 0.000010 0.000001 0.000000 4 O 0.025165 0.000000 0.000010 8.202541 0.284528 -0.000043 5 H -0.000254 0.000000 0.000001 0.284528 0.390269 0.000003 6 N 0.000000 0.000000 0.000000 -0.000043 0.000003 6.760945 7 N 0.000000 0.000000 -0.000081 0.000077 0.000002 -0.066364 8 N -0.000027 -0.000000 -0.000295 -0.002584 -0.000137 -0.074113 9 N -0.076471 -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 0.448404 12 C -0.000002 -0.000000 -0.000008 0.004295 -0.000314 0.502591 13 C -0.000124 0.000000 -0.004065 -0.062105 0.007978 0.005691 14 C -0.002770 -0.000018 -0.002176 0.192792 -0.024615 -0.000029 15 C 0.000819 0.004280 -0.059867 -0.034272 -0.005231 -0.000077 16 C -0.000061 -0.042258 0.001919 -0.003054 0.004131 -0.000168 17 C -0.000009 0.274252 0.000183 0.000835 -0.000057 -0.000007 18 C 0.000001 -0.043592 0.001658 -0.000003 -0.000027 0.000000 19 C -0.000002 0.004031 -0.037913 -0.000079 0.000008 0.000000 20 C -0.000055 -0.000002 0.235038 0.002378 0.000357 0.000008 21 C -0.068558 0.000000 -0.003451 -0.051304 -0.003200 -0.000000 22 C 0.259308 0.000000 0.000836 -0.008942 0.001092 0.000000 23 C 0.308027 0.000000 0.000000 0.000559 -0.000141 0.000000 24 C -0.061037 0.000000 -0.000000 0.000022 -0.000004 0.000000 25 C 0.002917 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 -0.042208 33 H 0.000042 -0.000000 0.000000 0.004679 -0.000169 -0.031657 34 H -0.000074 -0.001112 -0.000017 0.007933 0.001309 -0.000001 35 H -0.000000 0.000046 -0.000013 -0.000000 -0.000000 0.000000 36 H 0.004753 -0.000000 0.020527 0.002856 -0.000029 -0.000000 37 H -0.028097 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 0.014590 0.002976 -0.000208 -0.000185 43 H 0.001150 -0.000000 0.000152 -0.001440 -0.000271 0.000114 7 8 9 10 11 12 1 S 0.000000 -0.000027 -0.076471 -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 -0.002584 0.000193 0.000000 0.000008 0.004295 5 H 0.000002 -0.000137 0.000002 0.000000 0.000000 -0.000314 6 N -0.066364 -0.074113 -0.000000 0.000000 0.448404 0.502591 7 N 6.798847 0.281621 -0.000000 0.000000 0.464720 -0.099449 8 N 0.281621 6.681965 0.000000 0.000000 -0.108394 0.383834 9 N -0.000000 0.000000 6.945486 -0.000000 0.000000 -0.000000 10 N 0.000000 0.000000 -0.000000 6.730668 0.000000 0.000000 11 C 0.464720 -0.108394 0.000000 0.000000 4.684995 -0.113465 12 C -0.099449 0.383834 -0.000000 0.000000 -0.113465 4.675477 13 C -0.048126 0.247323 -0.000028 0.000000 0.008201 -0.041354 14 C -0.001245 -0.042601 0.002723 -0.000000 -0.000047 -0.001287 15 C 0.001036 -0.004176 -0.000071 -0.000000 0.000319 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 0.004340 -0.042111 0.000000 0.000001 0.000259 22 C -0.000001 0.000013 0.364531 0.000000 -0.000000 -0.000003 23 C -0.000000 -0.000000 -0.107567 -0.000000 -0.000000 -0.000000 24 C -0.000000 -0.000000 0.447150 -0.000000 -0.000000 -0.000000 25 C -0.000000 0.000000 -0.060111 0.000013 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.005349 -0.000098 -0.000000 -0.000000 27 C -0.000000 -0.000000 -0.000118 -0.000109 -0.000000 0.000000 28 C 0.000000 -0.000000 -0.000004 -0.101732 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 0.896621 0.000000 0.000000 32 H -0.048572 0.005491 -0.000000 0.000000 0.398345 0.005867 33 H 0.003690 -0.041981 -0.000000 0.000000 0.005074 0.386528 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 0.004235 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 0.000547 -0.000000 0.000000 41 H -0.000000 0.000000 0.016526 -0.000000 0.000000 -0.000000 42 H 0.004540 -0.027479 0.000004 0.000000 -0.000022 0.004147 43 H 0.002609 -0.035488 -0.000031 0.000000 -0.000221 -0.001110 13 14 15 16 17 18 1 S -0.000124 -0.002770 0.000819 -0.000061 -0.000009 0.000001 2 F 0.000000 -0.000018 0.004280 -0.042258 0.274252 -0.043592 3 F -0.004065 -0.002176 -0.059867 0.001919 0.000183 0.001658 4 O -0.062105 0.192792 -0.034272 -0.003054 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0.479336 4.982795 31 C 0.001149 0.005151 -0.041062 0.219444 -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 -0.005871 0.002536 0.000100 0.000000 0.000002 -0.000209 38 H -0.035520 0.367793 -0.032386 0.003612 0.000551 0.004846 39 H 0.002959 -0.029453 0.374738 -0.040695 0.004233 0.000615 40 H 0.003150 0.000540 0.004328 -0.041555 0.375398 -0.029830 41 H -0.040622 0.004898 0.000486 0.003814 -0.036028 0.372576 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 0.004753 2 F 0.000000 -0.000000 -0.000000 -0.001112 0.000046 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000017 -0.000013 0.020527 4 O 0.000000 0.000000 0.004679 0.007933 -0.000000 0.002856 5 H 0.000000 0.000000 -0.000169 0.001309 -0.000000 -0.000029 6 N 0.000000 -0.042208 -0.031657 -0.000001 0.000000 -0.000000 7 N 0.000000 -0.048572 0.003690 -0.000031 -0.000000 -0.000006 8 N 0.000000 0.005491 -0.041981 0.000112 -0.000000 0.000026 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000204 10 N 0.896621 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.398345 0.005074 -0.000002 0.000000 -0.000000 12 C 0.000000 0.005867 0.386528 0.000516 -0.000000 -0.000005 13 C 0.000000 -0.000143 0.001461 -0.000608 0.000000 -0.001144 14 C 0.000000 0.000002 -0.000201 -0.010661 0.000012 -0.026237 15 C -0.000000 0.000003 0.000108 -0.046292 0.000631 -0.009330 16 C 0.000000 0.000003 0.000042 0.352350 0.005989 -0.000213 17 C 0.000000 0.000001 -0.000000 -0.020150 -0.044731 0.000008 18 C -0.000000 0.000000 0.000000 0.006787 0.356124 -0.000014 19 C -0.000000 0.000000 0.000000 -0.000214 -0.034020 0.000134 20 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 0.340813 22 C 0.000000 -0.000000 0.000000 -0.000006 -0.000000 -0.027074 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 0.005151 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.041062 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.219444 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 4.706932 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.548683 -0.000137 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000137 0.512303 0.000048 0.000000 -0.000001 34 H -0.000000 0.000000 0.000048 0.587287 -0.000164 -0.000026 35 H 0.000000 0.000000 0.000000 -0.000164 0.609079 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000026 0.000000 0.513644 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 0.000082 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 -0.028097 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 0.014590 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 0.004540 8 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.027479 9 N 0.004235 -0.000003 0.000001 -0.000003 0.016526 0.000004 10 N 0.000000 -0.000001 0.000557 0.000547 -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 0.363339 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 -0.007206 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000029 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000011 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000011 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000107 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001584 21 C -0.000090 0.000000 0.000000 -0.000000 -0.000040 -0.000815 22 C 0.002309 -0.000002 -0.000000 0.000000 -0.000301 0.000085 23 C 0.356167 0.004843 0.000006 0.000001 0.000546 0.000000 24 C -0.005968 -0.012050 -0.000182 -0.000175 -0.012765 -0.000000 25 C -0.005871 -0.035520 0.002959 0.003150 -0.040622 -0.000000 26 C 0.002536 0.367793 -0.029453 0.000540 0.004898 0.000000 27 C 0.000100 -0.032386 0.374738 0.004328 0.000486 -0.000000 28 C 0.000000 0.003612 -0.040695 -0.041555 0.003814 0.000000 29 C 0.000002 0.000551 0.004233 0.375398 -0.036028 0.000000 30 C -0.000209 0.004846 0.000615 -0.029830 0.372576 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 0.000082 0.000593 37 H 0.471531 0.002283 -0.000002 0.000000 -0.000009 0.000000 38 H 0.002283 0.572196 -0.004968 0.000015 -0.000137 0.000000 39 H -0.000002 -0.004968 0.558682 -0.000139 0.000015 0.000000 40 H 0.000000 0.000015 -0.000139 0.560364 -0.004931 0.000000 41 H -0.000009 -0.000137 0.000015 -0.004931 0.560439 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.527510 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.020335 43 1 S 0.001150 2 F -0.000000 3 F 0.000152 4 O -0.001440 5 H -0.000271 6 N 0.000114 7 N 0.002609 8 N -0.035488 9 N -0.000031 10 N 0.000000 11 C -0.000221 12 C -0.001110 13 C 0.378429 14 C -0.037317 15 C 0.005474 16 C -0.000003 17 C -0.000000 18 C -0.000000 19 C 0.000000 20 C 0.000032 21 C -0.002653 22 C 0.001285 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 -0.020335 43 H 0.541377 Mulliken charges: 1 1 S 0.396645 2 F -0.310856 3 F -0.324554 4 O -0.568019 5 H 0.344973 6 N -0.502904 7 N -0.295886 8 N -0.268834 9 N -0.488586 10 N -0.526287 11 C 0.211828 12 C 0.291725 13 C -0.026104 14 C 0.183927 15 C 0.029903 16 C -0.207092 17 C 0.343422 18 C -0.193370 19 C -0.211303 20 C 0.275449 21 C -0.055560 22 C 0.087980 23 C -0.292802 24 C 0.291005 25 C 0.097500 26 C -0.128270 27 C -0.089306 28 C 0.099052 29 C -0.083489 30 C -0.111300 31 C 0.261782 32 H 0.132677 33 H 0.158934 34 H 0.118381 35 H 0.103940 36 H 0.179630 37 H 0.201082 38 H 0.129123 39 H 0.139989 40 H 0.138785 41 H 0.135553 42 H 0.164354 43 H 0.166881 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.396645 2 F -0.310856 3 F -0.324554 4 O -0.223045 6 N -0.502904 7 N -0.295886 8 N -0.268834 9 N -0.488586 10 N -0.526287 11 C 0.344505 12 C 0.450659 13 C 0.305131 14 C 0.183927 15 C 0.029903 16 C -0.088711 17 C 0.343422 18 C -0.089430 19 C -0.211303 20 C 0.275449 21 C 0.124070 22 C 0.087980 23 C -0.091719 24 C 0.291005 25 C 0.097500 26 C 0.000854 27 C 0.050683 28 C 0.099052 29 C 0.055296 30 C 0.024254 31 C 0.261782 APT charges: 1 1 S 0.505998 2 F -0.822762 3 F -0.356240 4 O -0.552051 5 H 0.247532 6 N -0.649609 7 N -0.310967 8 N -0.412442 9 N 0.099860 10 N -0.623199 11 C 0.300513 12 C 0.450311 13 C 0.621105 14 C 0.007677 15 C 0.420701 16 C -0.265139 17 C 0.775334 18 C 0.720435 19 C -1.010446 20 C 0.076639 21 C 0.701118 22 C -0.149115 23 C -0.679880 24 C -0.167654 25 C 0.179043 26 C -0.164710 27 C 0.070987 28 C -0.098135 29 C 0.000522 30 C -0.209388 31 C 0.518000 32 H 0.067426 33 H 0.117912 34 H 0.109265 35 H -0.101281 36 H 0.078140 37 H 0.174742 38 H 0.085321 39 H 0.048545 40 H 0.053566 41 H 0.102965 42 H 0.058231 43 H -0.018867 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.505998 2 F -0.822762 3 F -0.356240 4 O -0.304519 6 N -0.649609 7 N -0.310967 8 N -0.412442 9 N 0.099860 10 N -0.623199 11 C 0.367938 12 C 0.568222 13 C 0.660469 14 C 0.007677 15 C 0.420701 16 C -0.155874 17 C 0.775334 18 C 0.619154 19 C -1.010446 20 C 0.076639 21 C 0.779258 22 C -0.149115 23 C -0.505137 24 C -0.167654 25 C 0.179043 26 C -0.079390 27 C 0.119532 28 C -0.098135 29 C 0.054088 30 C -0.106423 31 C 0.518000 Electronic spatial extent (au): = 102072.7679 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4000 Y= -10.6722 Z= 8.4686 Tot= 13.6299 Quadrupole moment (field-independent basis, Debye-Ang): XX= -183.6782 YY= -338.4082 ZZ= -157.5703 XY= -9.8728 XZ= 41.8397 YZ= -26.9783 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 42.8741 YY= -111.8560 ZZ= 68.9819 XY= -9.8728 XZ= 41.8397 YZ= -26.9783 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1161.1525 YYY= -5952.6534 ZZZ= -4941.9313 XYY= -560.8879 XXY= -1404.8457 XXZ= -1143.2968 XZZ= 106.6836 YZZ= -2170.2310 YYZ= -2019.8568 XYZ= 211.7525 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7916.2043 YYYY= -84625.2004 ZZZZ= -109042.4955 XXXY= -8383.7432 XXXZ= -5442.8736 YYYX= -10665.0115 YYYZ= -38250.4424 ZZZX= -593.5594 ZZZY= -50462.9992 XXYY= -12486.6517 XXZZ= -12325.4859 YYZZ= -34957.9141 XXYZ= -8965.2161 YYXZ= -922.2952 ZZXY= 244.9322 N-N= 2.787725593406D+03 E-N=-9.681063969069D+03 KE= 1.741312953696D+03 Exact polarizability: 226.637 -66.506 535.777 20.365-302.4961178.488 Approx polarizability: 326.595-251.2221420.027 280.924********2496.924 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 --- -5.7339 -2.2285 0.0002 0.0009 0.0016 5.0452 Low frequencies --- 12.3154 16.6808 28.8041 Diagonal vibrational polarizability: 368.4514870 223.8283313 379.0764442 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 -- 11.2949 16.4888 28.7621 Red. masses -- 4.7789 6.4121 7.8580 Frc consts -- 0.0004 0.0010 0.0038 IR Inten -- 0.8180 0.5826 3.3219 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 -0.13 -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 0.08 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 0.17 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 0.13 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 -0.05 0.03 -0.03 -0.08 0.02 -0.06 0.03 17 6 0.04 0.01 -0.08 0.06 -0.05 -0.12 0.01 -0.05 0.05 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 -0.06 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 -0.02 -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 -0.24 -0.03 -0.04 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 -- 32.4165 43.3498 44.3670 Red. masses -- 8.6099 6.8787 9.4591 Frc consts -- 0.0053 0.0076 0.0110 IR Inten -- 0.9653 1.6335 2.9397 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 0.01 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 -0.09 -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 0.13 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 0.01 -0.01 0.05 8 7 0.10 0.01 0.03 -0.01 -0.02 0.04 -0.01 -0.02 0.04 9 7 -0.03 0.01 -0.05 -0.05 0.02 -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 -0.09 -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 -0.09 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 -0.11 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 -0.01 0.04 -0.01 0.03 27 6 0.01 -0.01 -0.04 -0.00 -0.02 -0.00 0.02 0.06 0.00 28 6 0.03 -0.01 -0.03 -0.00 -0.02 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 0.12 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 0.01 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 -- 58.6554 62.4748 86.3251 Red. masses -- 7.5150 8.1376 8.1762 Frc consts -- 0.0152 0.0187 0.0359 IR Inten -- 0.1319 0.9485 0.4034 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 -0.21 -0.04 -0.05 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 -0.05 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 -0.43 -0.03 -0.04 -0.21 0.09 0.19 34 1 0.15 -0.01 -0.10 0.13 0.01 -0.03 -0.04 0.02 0.15 35 1 -0.19 -0.04 0.13 -0.12 -0.02 0.12 0.11 -0.06 -0.15 36 1 0.15 0.01 0.02 -0.02 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 -- 104.9702 128.6713 139.4104 Red. masses -- 6.7320 7.9139 9.5518 Frc consts -- 0.0437 0.0772 0.1094 IR Inten -- 3.4868 1.5025 1.6421 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 -- 153.9458 164.8648 174.7575 Red. masses -- 8.5099 8.9260 9.3661 Frc consts -- 0.1188 0.1429 0.1685 IR Inten -- 10.0549 15.1955 2.2171 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 -0.08 -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 -- 190.5635 221.6134 239.1715 Red. masses -- 7.4293 7.3191 6.9814 Frc consts -- 0.1590 0.2118 0.2353 IR Inten -- 2.8976 10.6151 4.8652 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 0.12 -0.14 0.00 0.10 16 6 0.08 0.01 0.02 -0.18 0.05 0.21 -0.28 0.01 0.19 17 6 0.05 -0.02 0.04 -0.04 0.01 0.08 -0.10 0.01 0.04 18 6 0.03 -0.02 0.03 0.01 0.01 -0.02 0.02 0.01 -0.07 19 6 0.03 0.01 0.01 -0.00 0.03 -0.01 -0.03 0.01 -0.03 20 6 0.04 0.04 0.02 -0.04 0.06 0.06 -0.11 -0.00 0.04 21 6 -0.12 -0.01 -0.04 0.03 -0.11 -0.03 0.07 0.02 -0.00 22 6 -0.25 -0.01 -0.07 0.01 -0.08 -0.03 -0.05 0.05 -0.01 23 6 0.28 0.01 0.08 -0.04 0.09 0.09 0.07 -0.03 -0.06 24 6 0.17 0.01 0.04 0.00 0.13 -0.05 0.01 -0.05 0.01 25 6 0.20 0.01 0.05 0.02 0.14 -0.08 0.01 -0.07 0.05 26 6 0.09 0.01 0.04 0.05 0.03 -0.18 -0.01 -0.01 0.10 27 6 -0.13 -0.01 -0.02 0.03 -0.13 -0.14 -0.03 0.06 0.08 28 6 -0.21 -0.01 -0.04 -0.00 -0.16 -0.04 -0.03 0.07 0.04 29 6 -0.12 -0.01 -0.02 -0.02 -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 -- 272.9627 283.4163 292.0200 Red. masses -- 10.9897 6.0489 6.8219 Frc consts -- 0.4824 0.2863 0.3428 IR Inten -- 3.8640 3.8213 3.8523 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 -- 311.7636 343.3366 357.9105 Red. masses -- 10.5510 8.1467 4.5830 Frc consts -- 0.6042 0.5658 0.3459 IR Inten -- 5.4667 26.2717 15.1573 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 -- 375.7100 392.9370 400.1362 Red. masses -- 7.6834 3.1700 3.0340 Frc consts -- 0.6390 0.2884 0.2862 IR Inten -- 3.1968 24.1610 1.5961 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 -0.07 0.17 0.03 36 1 0.06 0.01 0.02 -0.01 0.02 0.03 0.32 -0.05 0.01 37 1 0.03 0.01 0.02 -0.00 -0.01 -0.00 0.10 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 -- 407.3766 444.7713 449.1847 Red. masses -- 2.9423 8.2844 7.5586 Frc consts -- 0.2877 0.9656 0.8985 IR Inten -- 0.0252 212.1047 135.3723 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 -- 460.2164 483.3704 499.2888 Red. masses -- 5.4728 5.0959 1.1729 Frc consts -- 0.6829 0.7015 0.1723 IR Inten -- 0.5367 16.2483 29.8480 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 0.04 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 -- 535.1306 541.0115 555.3078 Red. masses -- 6.3532 7.0765 6.3047 Frc consts -- 1.0719 1.2203 1.1455 IR Inten -- 734.8719 77.4669 9.2725 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 -- 564.6486 568.1603 579.8114 Red. masses -- 3.7432 7.0930 3.7471 Frc consts -- 0.7032 1.3490 0.7422 IR Inten -- 39.8984 2.7772 74.6304 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 0.02 -0.00 25 6 0.04 0.01 -0.01 -0.02 0.12 -0.07 -0.17 -0.03 -0.03 26 6 -0.03 0.00 -0.02 0.02 0.11 -0.05 0.03 -0.01 0.02 27 6 0.02 -0.02 0.00 -0.01 -0.21 0.08 -0.01 0.01 -0.00 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 -- 590.5402 600.3610 630.5252 Red. masses -- 4.0535 7.7055 8.5306 Frc consts -- 0.8329 1.6363 1.9982 IR Inten -- 146.5620 18.1796 1036.5649 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 -0.03 0.05 0.07 -0.05 -0.07 -0.06 5 1 -0.08 0.14 -0.24 -0.04 0.14 0.06 -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 -0.03 -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 0.04 -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 -0.02 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 -- 649.2976 659.4623 660.4826 Red. masses -- 6.4674 4.4299 6.3239 Frc consts -- 1.6064 1.1351 1.6254 IR Inten -- 275.3673 74.4232 37.6969 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 -0.14 -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 -0.19 -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 -0.20 -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 -0.04 0.08 0.07 -0.05 0.18 0.18 30 6 0.02 0.06 -0.13 -0.01 -0.02 0.12 -0.07 -0.05 0.26 31 6 0.00 -0.07 0.03 -0.00 0.08 -0.04 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 -0.69 -0.03 -0.22 0.34 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 -0.04 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 0.19 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 -- 672.3104 691.2364 697.9340 Red. masses -- 3.4989 3.5218 5.7783 Frc consts -- 0.9318 0.9915 1.6584 IR Inten -- 5.5175 35.6995 33.6254 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 -0.01 -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 -- 740.6783 744.5246 761.7472 Red. masses -- 6.2561 3.1252 6.6158 Frc consts -- 2.0221 1.0207 2.2618 IR Inten -- 112.4381 4.7895 34.7841 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 0.07 21 6 0.00 0.23 -0.00 0.02 0.03 0.01 -0.00 -0.04 -0.01 22 6 0.06 0.03 -0.13 -0.01 -0.00 -0.02 -0.02 -0.00 0.02 23 6 -0.02 -0.05 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 0.05 -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 -- 786.5458 805.9396 812.6362 Red. masses -- 6.9890 1.7983 3.1413 Frc consts -- 2.5475 0.6882 1.2222 IR Inten -- 16.8877 75.9323 152.0262 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 0.01 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 0.11 0.02 -0.04 -0.35 -0.05 0.14 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 0.51 0.07 0.14 38 1 -0.09 0.28 0.27 0.19 0.01 0.04 0.08 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 0.07 -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 -- 845.6204 848.1231 858.2851 Red. masses -- 1.4912 1.3471 2.1179 Frc consts -- 0.6283 0.5709 0.9192 IR Inten -- 52.2951 13.1944 694.0226 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 -0.04 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 -0.03 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 -0.00 0.00 -0.00 -0.00 32 1 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 33 1 -0.08 0.01 -0.01 0.00 -0.00 0.00 0.05 -0.00 0.02 34 1 0.76 -0.03 -0.55 -0.02 0.00 0.02 -0.13 0.01 0.11 35 1 -0.15 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 0.13 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 -0.28 -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 -- 862.2658 865.7559 872.0783 Red. masses -- 1.4909 2.3212 1.6374 Frc consts -- 0.6531 1.0251 0.7337 IR Inten -- 27.8033 222.4634 26.9928 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 0.12 -0.00 0.03 -0.04 0.02 0.00 0.00 -0.00 -0.00 33 1 0.92 0.01 0.21 -0.29 -0.02 -0.06 0.00 0.00 0.00 34 1 0.08 0.01 -0.04 0.18 0.04 -0.06 -0.01 -0.00 0.00 35 1 0.13 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 0.27 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 -- 894.4121 896.4775 902.8578 Red. masses -- 3.0317 1.4218 2.2079 Frc consts -- 1.4289 0.6732 1.0604 IR Inten -- 245.3015 9.0731 23.4584 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 -0.00 0.01 0.02 26 6 0.00 0.05 -0.03 0.00 0.01 -0.00 0.00 0.02 -0.01 27 6 0.02 0.06 -0.08 0.00 0.01 -0.01 0.01 0.02 -0.03 28 6 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 29 6 0.01 -0.09 -0.01 0.00 -0.01 -0.00 0.01 -0.04 -0.00 30 6 0.00 -0.07 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 -0.24 -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 -0.14 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 -- 925.3067 939.9369 972.7534 Red. masses -- 3.9656 4.4923 6.5341 Frc consts -- 2.0005 2.3384 3.6429 IR Inten -- 723.9688 78.0592 11.9575 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 -- 978.1726 995.1756 999.1760 Red. masses -- 1.3413 3.0659 1.3308 Frc consts -- 0.7562 1.7890 0.7828 IR Inten -- 0.8528 280.1515 0.2032 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 -0.64 -0.06 -0.14 0.00 0.00 -0.01 0.02 0.00 0.00 39 1 0.71 0.06 0.17 -0.00 -0.01 0.01 -0.03 -0.01 -0.01 40 1 -0.01 -0.00 -0.00 -0.02 0.01 0.00 -0.62 -0.05 -0.15 41 1 0.02 -0.00 0.00 0.02 0.00 0.00 0.72 0.05 0.17 42 1 0.00 -0.00 0.00 0.10 -0.04 0.31 -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 -- 1021.6061 1025.8082 1033.2348 Red. masses -- 3.5730 4.1769 2.9529 Frc consts -- 2.1971 2.5896 1.8573 IR Inten -- 360.1246 1065.8631 4.6356 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 0.03 -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 -- 1035.2748 1092.1633 1148.4418 Red. masses -- 3.9811 2.3448 1.4016 Frc consts -- 2.5140 1.6479 1.0891 IR Inten -- 71.6399 43.3221 10.6493 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 -0.01 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 -- 1161.4643 1166.6990 1170.0055 Red. masses -- 2.2513 1.9396 2.2826 Frc consts -- 1.7893 1.5555 1.8410 IR Inten -- 62.0769 63.6779 248.5066 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.02 -0.02 -0.02 3 9 0.00 -0.00 0.00 0.00 0.00 0.00 -0.05 -0.04 -0.05 4 8 0.00 -0.07 -0.01 0.00 -0.01 -0.00 -0.00 0.02 0.00 5 1 -0.05 0.17 0.03 -0.01 0.02 0.00 0.02 -0.09 0.05 6 7 0.00 0.00 -0.03 0.01 -0.12 -0.01 0.00 -0.00 0.00 7 7 0.00 0.03 -0.03 0.01 0.00 -0.03 -0.00 -0.00 0.00 8 7 -0.01 -0.10 0.08 0.01 -0.03 -0.05 -0.00 0.01 -0.01 9 7 0.01 -0.03 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 0.01 -0.03 -0.01 0.02 0.19 -0.10 -0.00 0.00 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 -0.01 0.05 16 6 -0.02 0.00 -0.01 -0.00 0.00 -0.00 -0.03 -0.05 -0.03 17 6 0.01 0.02 0.01 0.00 0.00 0.00 0.05 0.04 0.06 18 6 0.01 -0.02 0.01 0.00 -0.00 0.00 -0.05 -0.01 -0.06 19 6 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.02 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 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.01 0.01 42 1 0.42 -0.08 -0.51 -0.00 0.00 0.01 0.01 0.01 0.05 43 1 -0.26 0.08 0.25 -0.04 0.03 0.10 0.03 0.01 -0.01 79 80 81 A A A Frequencies -- 1207.8628 1211.0080 1229.9376 Red. masses -- 1.4180 1.7641 2.4721 Frc consts -- 1.2189 1.5243 2.2033 IR Inten -- 4.8487 13.4103 104.0399 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 -- 1232.9789 1237.2461 1242.0432 Red. masses -- 2.7062 1.6636 2.5829 Frc consts -- 2.4240 1.5004 2.3476 IR Inten -- 69.9416 67.6011 127.8870 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 0.04 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 -0.05 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 -0.15 -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 0.26 0.72 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 -- 1258.5879 1267.3444 1300.5111 Red. masses -- 2.5797 4.0647 1.5542 Frc consts -- 2.4076 3.8465 1.5487 IR Inten -- 31.4549 263.5843 73.2542 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 0.07 -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 0.02 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 -- 1315.5450 1321.5153 1328.6080 Red. masses -- 2.8261 1.8363 3.2011 Frc consts -- 2.8817 1.8895 3.3292 IR Inten -- 26.5562 48.2875 697.8779 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 -- 1341.0790 1355.0576 1361.3601 Red. masses -- 2.9638 4.6003 2.5675 Frc consts -- 3.1406 4.9769 2.8035 IR Inten -- 8.5365 18.3674 66.1859 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 9 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 4 8 0.00 -0.00 -0.00 -0.03 0.02 -0.01 -0.00 -0.01 0.00 5 1 -0.01 0.05 0.01 0.05 -0.36 -0.04 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 0.01 0.05 0.04 0.07 0.00 0.00 0.01 36 1 -0.03 -0.01 0.12 0.03 -0.01 -0.05 0.08 0.03 -0.27 37 1 -0.03 0.09 0.13 0.00 -0.00 -0.01 -0.00 -0.02 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 0.13 41 1 -0.08 0.26 0.24 0.00 -0.01 -0.01 -0.02 0.07 0.06 42 1 0.02 -0.00 0.01 0.05 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 -0.55 94 95 96 A A A Frequencies -- 1364.9161 1379.2651 1409.9852 Red. masses -- 2.8594 1.4629 3.3167 Frc consts -- 3.1386 1.6396 3.8849 IR Inten -- 672.2011 27.9925 3.8663 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 0.05 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 0.23 0.19 0.01 -0.02 -0.02 -0.00 0.00 0.00 42 1 0.30 -0.04 -0.19 0.62 -0.12 -0.30 0.17 -0.02 -0.40 43 1 0.00 0.07 0.07 0.54 0.12 -0.33 -0.28 0.01 0.27 97 98 99 A A A Frequencies -- 1411.3511 1440.3803 1454.7606 Red. masses -- 3.4430 3.6412 3.0628 Frc consts -- 4.0407 4.4509 3.8190 IR Inten -- 79.7161 286.8568 105.8273 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 0.01 20 6 0.04 -0.10 0.06 -0.13 -0.04 -0.14 -0.01 0.00 -0.01 21 6 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 0.01 -0.04 22 6 -0.00 -0.00 0.02 0.00 0.01 0.00 -0.01 -0.01 0.03 23 6 0.00 -0.01 -0.00 0.00 -0.01 -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 0.17 -0.03 0.00 0.09 37 1 -0.00 0.00 0.01 -0.01 0.01 0.02 0.01 0.01 -0.05 38 1 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.08 -0.19 0.43 39 1 0.00 -0.01 -0.01 -0.01 0.04 0.02 0.07 -0.40 -0.16 40 1 -0.00 -0.01 0.02 0.00 0.01 -0.01 -0.06 -0.20 0.31 41 1 0.00 -0.00 0.00 -0.01 0.03 0.02 0.08 -0.44 -0.19 42 1 -0.00 -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 -- 1465.3876 1473.2517 1489.3890 Red. masses -- 2.1070 4.6469 1.5038 Frc consts -- 2.6657 5.9425 1.9655 IR Inten -- 50.0450 416.0437 6.7636 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 -0.01 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 0.10 0.38 -0.00 -0.01 0.01 25 6 0.00 -0.00 0.00 0.02 -0.03 -0.08 0.00 0.00 -0.00 26 6 -0.00 0.00 0.00 0.02 0.03 -0.10 0.00 0.00 -0.00 27 6 0.00 -0.00 -0.00 0.00 -0.06 0.02 -0.00 -0.00 0.00 28 6 -0.00 -0.00 0.00 -0.02 0.03 0.07 -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 -- 1548.6645 1557.5805 1559.4022 Red. masses -- 3.4552 5.9496 4.3884 Frc consts -- 4.8824 8.5043 6.2875 IR Inten -- 41.0502 797.9406 669.1355 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.00 -0.01 -0.00 3 9 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 4 8 -0.00 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.03 0.01 -0.00 0.03 -0.00 0.00 -0.00 0.01 6 7 0.01 -0.01 -0.02 -0.02 0.03 0.07 0.04 -0.06 -0.14 7 7 0.00 -0.02 -0.02 -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 -0.10 -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 -0.09 -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 -0.05 0.15 0.17 0.09 -0.30 -0.33 34 1 -0.03 0.04 -0.04 0.12 -0.17 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 0.00 -0.21 41 1 -0.08 0.24 0.25 -0.05 0.14 0.16 0.05 -0.14 -0.15 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 -- 1562.4861 1606.4878 1622.5985 Red. masses -- 4.4517 6.4852 7.4587 Frc consts -- 6.4034 9.8611 11.5701 IR Inten -- 53.3171 0.8808 98.7719 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 0.04 -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 0.23 -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 0.26 -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 0.11 -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 -- 1659.7644 2340.2734 3109.7289 Red. masses -- 5.6736 12.6843 1.0651 Frc consts -- 9.2087 40.9309 6.0685 IR Inten -- 32.7798 222.2515 12.0766 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 -- 3145.4562 3200.1859 3216.0924 Red. masses -- 1.0879 1.1024 1.0887 Frc consts -- 6.3419 6.6520 6.6344 IR Inten -- 334.7836 0.5279 6.6605 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 -- 3219.6615 3229.4955 3233.1201 Red. masses -- 1.0902 1.0957 1.0903 Frc consts -- 6.6585 6.7328 6.7150 IR Inten -- 2.9082 16.3771 18.6394 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 -0.01 0.01 -0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 32 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.02 0.85 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 -0.51 -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 -- 3233.3876 3236.4451 3266.1236 Red. masses -- 1.0889 1.0944 1.0969 Frc consts -- 6.7077 6.7541 6.8941 IR Inten -- 4.4557 2.1812 7.4868 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 8 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 9 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.04 -0.08 12 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 13 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 14 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.04 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 21 6 -0.00 -0.07 -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 0.51 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 0.85 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 -- 3276.8479 3290.1833 3782.2886 Red. masses -- 1.0937 1.0996 1.0663 Frc consts -- 6.9195 7.0134 8.9877 IR Inten -- 32.8065 1.2474 53.3099 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 -- 5822.39014******************** X -0.20518 -0.68358 0.70044 Y 0.01499 0.71339 0.70061 Z 0.97861 -0.15425 0.13613 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): 0.30997 0.05781 0.05462 Zero-point vibrational energy 795705.3 (Joules/Mol) 190.17813 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 16.25 23.72 41.38 46.64 62.37 (Kelvin) 63.83 84.39 89.89 124.20 151.03 185.13 200.58 221.49 237.20 251.44 274.18 318.85 344.11 392.73 407.77 420.15 448.56 493.98 514.95 540.56 565.35 575.71 586.12 639.93 646.28 662.15 695.46 718.37 769.93 778.39 798.96 812.40 817.46 834.22 849.66 863.79 907.19 934.19 948.82 950.29 967.30 994.53 1004.17 1065.67 1071.20 1095.98 1131.66 1159.57 1169.20 1216.66 1220.26 1234.88 1240.61 1245.63 1254.73 1286.86 1289.83 1299.01 1331.31 1352.36 1399.58 1407.37 1431.84 1437.59 1469.86 1475.91 1486.59 1489.53 1571.38 1652.35 1671.09 1678.62 1683.38 1737.85 1742.37 1769.61 1773.98 1780.12 1787.02 1810.83 1823.43 1871.15 1892.78 1901.37 1911.57 1929.51 1949.63 1958.69 1963.81 1984.45 2028.65 2030.62 2072.39 2093.08 2108.37 2119.68 2142.90 2228.18 2241.01 2243.63 2248.07 2311.38 2334.56 2388.03 3367.13 4474.21 4525.61 4604.35 4627.24 4632.37 4646.52 4651.74 4652.12 4656.52 4699.22 4714.65 4733.84 5441.87 Zero-point correction= 0.303068 (Hartree/Particle) Thermal correction to Energy= 0.328199 Thermal correction to Enthalpy= 0.329143 Thermal correction to Gibbs Free Energy= 0.243646 Sum of electronic and zero-point Energies= -1754.449031 Sum of electronic and thermal Energies= -1754.423901 Sum of electronic and thermal Enthalpies= -1754.422956 Sum of electronic and thermal Free Energies= -1754.508453 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 205.948 95.963 179.943 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 37.038 Vibrational 204.170 90.002 98.901 Vibration 1 0.593 1.987 7.769 Vibration 2 0.593 1.986 7.018 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 1.056 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 0.765 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 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.852248-112 -112.069434 -258.049408 Total V=0 0.214837D+28 27.332109 62.934507 Vib (Bot) 0.904546-128 -128.043569 -294.831214 Vib (Bot) 1 0.183445D+02 1.263506 2.909331 Vib (Bot) 2 0.125643D+02 1.099137 2.530856 Vib (Bot) 3 0.719899D+01 0.857272 1.973941 Vib (Bot) 4 0.638606D+01 0.805233 1.854118 Vib (Bot) 5 0.477159D+01 0.678663 1.562679 Vib (Bot) 6 0.466178D+01 0.668552 1.539397 Vib (Bot) 7 0.352115D+01 0.546685 1.258788 Vib (Bot) 8 0.330440D+01 0.519093 1.195256 Vib (Bot) 9 0.238324D+01 0.377169 0.868463 Vib (Bot) 10 0.195318D+01 0.290742 0.669458 Vib (Bot) 11 0.158491D+01 0.200005 0.460529 Vib (Bot) 12 0.145877D+01 0.163987 0.377593 Vib (Bot) 13 0.131563D+01 0.119132 0.274312 Vib (Bot) 14 0.122439D+01 0.087920 0.202442 Vib (Bot) 15 0.115136D+01 0.061212 0.140945 Vib (Bot) 16 0.105004D+01 0.021205 0.048827 Vib (Bot) 17 0.891956D+00 -0.049657 -0.114339 Vib (Bot) 18 0.820142D+00 -0.086111 -0.198278 Vib (Bot) 19 0.706940D+00 -0.150618 -0.346810 Vib (Bot) 20 0.677143D+00 -0.169320 -0.389873 Vib (Bot) 21 0.654140D+00 -0.184329 -0.424434 Vib (Bot) 22 0.605904D+00 -0.217596 -0.501034 Vib (Bot) 23 0.539680D+00 -0.267864 -0.616779 Vib (Bot) 24 0.512823D+00 -0.290032 -0.667824 Vib (Bot) 25 0.482675D+00 -0.316345 -0.728412 Vib (Bot) 26 0.455932D+00 -0.341100 -0.785411 Vib (Bot) 27 0.445394D+00 -0.351255 -0.808795 Vib (Bot) 28 0.435147D+00 -0.361364 -0.832072 Vib (Bot) 29 0.387193D+00 -0.412072 -0.948831 Vib (Bot) 30 0.382026D+00 -0.417907 -0.962266 Vib (Bot) 31 0.369516D+00 -0.432367 -0.995561 Vib (Bot) 32 0.344999D+00 -0.462182 -1.064214 Vib (Bot) 33 0.329382D+00 -0.482301 -1.110538 Vib (Bot) 34 0.297429D+00 -0.526617 -1.212580 Vib (Bot) 35 0.292569D+00 -0.533772 -1.229056 Vib (Bot) 36 0.281162D+00 -0.551043 -1.268823 Vib (Bot) 37 0.274007D+00 -0.562238 -1.294601 Vib (Bot) 38 0.271375D+00 -0.566430 -1.304252 Vib (Bot) 39 0.262862D+00 -0.580271 -1.336124 Vib (Bot) 40 0.255309D+00 -0.592934 -1.365280 Vib (Bot) 41 0.248624D+00 -0.604457 -1.391814 Vib (V=0) 0.228020D+12 11.357974 26.152701 Vib (V=0) 1 0.188513D+02 1.275342 2.936584 Vib (V=0) 2 0.130742D+02 1.116415 2.570641 Vib (V=0) 3 0.771633D+01 0.887411 2.043339 Vib (V=0) 4 0.690561D+01 0.839202 1.932333 Vib (V=0) 5 0.529771D+01 0.724088 1.667275 Vib (V=0) 6 0.518852D+01 0.715043 1.646448 Vib (V=0) 7 0.405647D+01 0.608149 1.400314 Vib (V=0) 8 0.384202D+01 0.584559 1.345998 Vib (V=0) 9 0.293513D+01 0.467627 1.076751 Vib (V=0) 10 0.251616D+01 0.400738 0.922734 Vib (V=0) 11 0.216191D+01 0.334838 0.770992 Vib (V=0) 12 0.204208D+01 0.310073 0.713969 Vib (V=0) 13 0.190743D+01 0.280450 0.645759 Vib (V=0) 14 0.182255D+01 0.260679 0.600235 Vib (V=0) 15 0.175524D+01 0.244337 0.562607 Vib (V=0) 16 0.166301D+01 0.220894 0.508626 Vib (V=0) 17 0.152254D+01 0.182568 0.420379 Vib (V=0) 18 0.146054D+01 0.164513 0.378805 Vib (V=0) 19 0.136589D+01 0.135415 0.311805 Vib (V=0) 20 0.134174D+01 0.127668 0.293966 Vib (V=0) 21 0.132335D+01 0.121673 0.280163 Vib (V=0) 22 0.128557D+01 0.109096 0.251202 Vib (V=0) 23 0.123570D+01 0.091913 0.211638 Vib (V=0) 24 0.121623D+01 0.085016 0.195757 Vib (V=0) 25 0.119496D+01 0.077355 0.178116 Vib (V=0) 26 0.117666D+01 0.070652 0.162683 Vib (V=0) 27 0.116961D+01 0.068041 0.156669 Vib (V=0) 28 0.116284D+01 0.065519 0.150863 Vib (V=0) 29 0.113239D+01 0.053997 0.124332 Vib (V=0) 30 0.112924D+01 0.052787 0.121546 Vib (V=0) 31 0.112173D+01 0.049886 0.114868 Vib (V=0) 32 0.110747D+01 0.044333 0.102081 Vib (V=0) 33 0.109874D+01 0.040896 0.094166 Vib (V=0) 34 0.108178D+01 0.034138 0.078605 Vib (V=0) 35 0.107931D+01 0.033145 0.076319 Vib (V=0) 36 0.107363D+01 0.030855 0.071046 Vib (V=0) 37 0.107016D+01 0.029448 0.067806 Vib (V=0) 38 0.106890D+01 0.028936 0.066628 Vib (V=0) 39 0.106489D+01 0.027303 0.062868 Vib (V=0) 40 0.106141D+01 0.025884 0.059600 Vib (V=0) 41 0.105840D+01 0.024651 0.056761 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.277417D+08 7.443133 17.138448 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001081 -0.000000172 -0.000000402 2 9 -0.000000608 0.000002338 0.000000216 3 9 0.000001106 0.000000026 0.000000414 4 8 -0.000001031 0.000000085 -0.000000373 5 1 -0.000001138 0.000000595 -0.000000314 6 7 -0.000001311 -0.000000583 -0.000000584 7 7 -0.000000136 -0.000000597 -0.000000170 8 7 -0.000000557 -0.000000680 -0.000000333 9 7 0.000000247 -0.000000243 0.000000063 10 7 0.000001690 -0.000000609 0.000000489 11 6 -0.000000627 -0.000000525 -0.000000341 12 6 -0.000001202 -0.000000669 -0.000000572 13 6 -0.000000227 -0.000000734 -0.000000237 14 6 -0.000000312 0.000000005 -0.000000081 15 6 0.000000006 0.000000603 0.000000128 16 6 -0.000000458 0.000001227 0.000000062 17 6 -0.000000194 0.000001740 0.000000267 18 6 0.000000497 0.000001706 0.000000497 19 6 0.000000976 0.000001386 0.000000590 20 6 0.000000741 0.000000568 0.000000424 21 6 0.000000079 -0.000000098 0.000000021 22 6 -0.000000176 -0.000000104 -0.000000078 23 6 -0.000000823 -0.000000239 -0.000000374 24 6 -0.000000103 -0.000000251 -0.000000115 25 6 0.000000271 -0.000000352 0.000000031 26 6 -0.000000074 -0.000000448 -0.000000142 27 6 0.000000291 -0.000000579 -0.000000014 28 6 0.000001007 -0.000000479 0.000000266 29 6 0.000001367 -0.000000336 0.000000385 30 6 0.000000995 -0.000000313 0.000000299 31 6 0.000001348 -0.000000504 0.000000520 32 1 -0.000000487 -0.000000477 -0.000000275 33 1 -0.000001629 -0.000000713 -0.000000742 34 1 -0.000001009 0.000001243 -0.000000141 35 1 0.000000729 0.000002273 0.000000702 36 1 0.000000648 -0.000000120 0.000000217 37 1 -0.000001217 -0.000000293 -0.000000522 38 1 -0.000000643 -0.000000482 -0.000000328 39 1 0.000000001 -0.000000608 -0.000000103 40 1 0.000001917 -0.000000324 0.000000659 41 1 0.000001266 -0.000000219 0.000000438 42 1 0.000000328 -0.000000889 -0.000000050 43 1 -0.000000468 -0.000001156 -0.000000397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002338 RMS 0.000000734 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000107 RMS 0.000000017 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 --- 0.01689 0.01695 0.01743 0.01838 0.01885 Eigenvalues --- 0.02081 0.02120 0.02298 0.02319 0.02340 Eigenvalues --- 0.02445 0.02641 0.02666 0.02729 0.02741 Eigenvalues --- 0.02788 0.02867 0.03107 0.03292 0.03511 Eigenvalues --- 0.03692 0.04277 0.04349 0.04729 0.05210 Eigenvalues --- 0.05758 0.05796 0.06389 0.06473 0.07144 Eigenvalues --- 0.07258 0.07933 0.08337 0.09930 0.10818 Eigenvalues --- 0.10936 0.11132 0.11386 0.11503 0.11778 Eigenvalues --- 0.11921 0.12007 0.12063 0.12488 0.12877 Eigenvalues --- 0.13289 0.15197 0.15709 0.15795 0.16093 Eigenvalues --- 0.17649 0.17748 0.17882 0.18179 0.19163 Eigenvalues --- 0.19461 0.19538 0.19860 0.20403 0.21242 Eigenvalues --- 0.21835 0.22672 0.23394 0.23600 0.24917 Eigenvalues --- 0.25952 0.26957 0.27271 0.27401 0.28784 Eigenvalues --- 0.29461 0.30302 0.31440 0.33606 0.33656 Eigenvalues --- 0.34545 0.34700 0.35143 0.35678 0.36107 Eigenvalues --- 0.36385 0.36521 0.36855 0.36935 0.37075 Eigenvalues --- 0.37226 0.37343 0.37360 0.37828 0.37935 Eigenvalues --- 0.38125 0.38364 0.38485 0.40133 0.41872 Eigenvalues --- 0.42272 0.42413 0.43069 0.43656 0.45020 Eigenvalues --- 0.45963 0.45976 0.46730 0.47531 0.49529 Eigenvalues --- 0.51106 0.51503 0.51680 0.51805 0.52345 Eigenvalues --- 0.55131 0.60366 1.23892 Angle between quadratic step and forces= 85.11 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001167 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 3.38081 0.00000 0.00000 0.00000 0.00000 3.38081 R2 3.20006 -0.00000 0.00000 -0.00000 -0.00000 3.20006 R3 2.56551 -0.00000 0.00000 0.00000 0.00000 2.56551 R4 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R5 1.83169 -0.00000 0.00000 -0.00000 -0.00000 1.83169 R6 2.68135 0.00000 0.00000 0.00000 0.00000 2.68135 R7 2.57927 0.00000 0.00000 0.00000 0.00000 2.57927 R8 2.50311 -0.00000 0.00000 -0.00000 -0.00000 2.50311 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 2.55463 -0.00000 0.00000 0.00000 0.00000 2.55463 R12 2.73978 -0.00000 0.00000 -0.00000 -0.00000 2.73978 R13 2.54527 -0.00000 0.00000 0.00000 0.00000 2.54527 R14 2.53648 -0.00000 0.00000 -0.00000 -0.00000 2.53648 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 0.00000 0.00000 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 2.96816 0.00000 0.00000 -0.00000 -0.00000 2.96816 R22 2.80833 -0.00000 0.00000 0.00000 0.00000 2.80833 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 2.62670 R26 2.04579 -0.00000 0.00000 0.00000 0.00000 2.04579 R27 2.64246 0.00000 0.00000 -0.00000 -0.00000 2.64246 R28 2.62420 0.00000 0.00000 0.00000 0.00000 2.62420 R29 2.05904 0.00000 0.00000 0.00000 0.00000 2.05904 R30 2.59130 0.00000 0.00000 0.00000 0.00000 2.59131 R31 2.61180 -0.00000 0.00000 -0.00000 -0.00000 2.61180 R32 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R33 2.66260 -0.00000 0.00000 -0.00000 -0.00000 2.66260 R34 2.04247 -0.00000 0.00000 -0.00000 -0.00000 2.04247 R35 2.78839 -0.00000 0.00000 -0.00000 -0.00000 2.78839 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 1.90966 -0.00000 0.00000 -0.00000 -0.00000 1.90966 A3 1.78924 0.00000 0.00000 0.00000 0.00000 1.78924 A4 1.78549 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 2.11333 A7 2.25802 -0.00000 0.00000 -0.00000 -0.00000 2.25802 A8 1.96367 0.00000 0.00000 -0.00000 -0.00000 1.96367 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 2.12174 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 0.00000 0.00000 2.14130 A15 1.96608 0.00000 0.00000 0.00000 0.00000 1.96608 A16 1.87672 0.00000 0.00000 0.00000 0.00000 1.87672 A17 1.90431 -0.00000 0.00000 -0.00000 -0.00000 1.90431 A18 1.91815 0.00000 0.00000 -0.00000 -0.00000 1.91815 A19 1.88414 -0.00000 0.00000 0.00000 0.00000 1.88414 A20 1.91424 0.00000 0.00000 -0.00000 -0.00000 1.91424 A21 1.83067 -0.00000 0.00000 -0.00000 -0.00000 1.83067 A22 1.95405 0.00000 0.00000 0.00000 0.00000 1.95405 A23 1.95491 0.00000 0.00000 -0.00000 -0.00000 1.95491 A24 1.93598 -0.00000 0.00000 -0.00000 -0.00000 1.93598 A25 1.92359 0.00000 0.00000 -0.00000 -0.00000 1.92359 A26 1.86594 -0.00000 0.00000 0.00000 0.00000 1.86594 A27 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A28 2.12913 -0.00000 0.00000 -0.00000 -0.00000 2.12913 A29 2.05559 0.00000 0.00000 -0.00000 -0.00000 2.05559 A30 2.07348 0.00000 0.00000 -0.00000 -0.00000 2.07348 A31 2.13548 -0.00000 0.00000 -0.00000 -0.00000 2.13548 A32 2.07311 -0.00000 0.00000 0.00000 0.00000 2.07311 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 2.07516 0.00000 0.00000 0.00000 0.00000 2.07516 A37 2.06371 -0.00000 0.00000 -0.00000 -0.00000 2.06371 A38 2.14330 -0.00000 0.00000 -0.00000 -0.00000 2.14330 A39 2.07164 -0.00000 0.00000 -0.00000 -0.00000 2.07164 A40 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 A41 2.08339 -0.00000 0.00000 -0.00000 -0.00000 2.08339 A42 2.15538 0.00000 0.00000 0.00000 0.00000 2.15538 A43 2.23719 0.00000 0.00000 -0.00000 -0.00000 2.23719 A44 2.03567 -0.00000 0.00000 0.00000 0.00000 2.03567 A45 2.01033 -0.00000 0.00000 0.00000 0.00000 2.01033 A46 1.96165 -0.00000 0.00000 0.00000 0.00000 1.96165 A47 2.19347 0.00000 0.00000 -0.00000 -0.00000 2.19347 A48 2.12702 -0.00000 0.00000 0.00000 0.00000 2.12702 A49 1.95361 0.00000 0.00000 0.00000 0.00000 1.95361 A50 2.09841 -0.00000 0.00000 0.00000 0.00000 2.09841 A51 2.23115 -0.00000 0.00000 -0.00000 -0.00000 2.23115 A52 1.99519 0.00000 0.00000 0.00000 0.00000 1.99519 A53 2.10055 0.00000 0.00000 0.00000 0.00000 2.10055 A54 2.18741 -0.00000 0.00000 -0.00000 -0.00000 2.18741 A55 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A56 2.08330 -0.00000 0.00000 0.00000 0.00000 2.08330 A57 2.07787 0.00000 0.00000 0.00000 0.00000 2.07787 A58 2.10636 0.00000 0.00000 -0.00000 -0.00000 2.10636 A59 2.10838 -0.00000 0.00000 -0.00000 -0.00000 2.10838 A60 2.06844 -0.00000 0.00000 0.00000 0.00000 2.06844 A61 2.09064 -0.00000 0.00000 -0.00000 -0.00000 2.09064 A62 2.09812 0.00000 0.00000 0.00000 0.00000 2.09812 A63 2.09442 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.01026 D27 -3.08491 0.00000 0.00000 0.00000 0.00000 -3.08490 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 1.13028 -0.00000 0.00000 -0.00000 -0.00000 1.13028 D31 -0.98258 -0.00000 0.00000 -0.00000 -0.00000 -0.98258 D32 -3.04563 -0.00000 0.00000 -0.00000 -0.00000 -3.04564 D33 -3.06066 -0.00000 0.00000 -0.00000 -0.00000 -3.06067 D34 1.10966 -0.00000 0.00000 -0.00000 -0.00000 1.10966 D35 -0.95340 0.00000 0.00000 -0.00000 -0.00000 -0.95340 D36 -0.97347 -0.00000 0.00000 -0.00000 -0.00000 -0.97347 D37 -3.08633 -0.00000 0.00000 -0.00000 -0.00000 -3.08633 D38 1.13380 0.00000 0.00000 -0.00000 -0.00000 1.13380 D39 -0.03738 0.00000 0.00000 -0.00000 -0.00000 -0.03738 D40 -3.12847 0.00000 0.00000 -0.00000 -0.00000 -3.12847 D41 2.00105 -0.00000 0.00000 -0.00000 -0.00000 2.00105 D42 -1.09004 -0.00000 0.00000 -0.00000 -0.00000 -1.09004 D43 -2.18443 -0.00000 0.00000 -0.00000 -0.00000 -2.18443 D44 1.00766 -0.00000 0.00000 -0.00000 -0.00000 1.00766 D45 0.12740 0.00000 0.00000 0.00000 0.00000 0.12741 D46 -3.01582 -0.00000 0.00000 0.00000 0.00000 -3.01581 D47 -1.90364 0.00000 0.00000 0.00000 0.00000 -1.90364 D48 1.23633 0.00000 0.00000 0.00000 0.00000 1.23633 D49 2.27392 0.00000 0.00000 0.00000 0.00000 2.27392 D50 -0.86930 0.00000 0.00000 0.00000 0.00000 -0.86930 D51 -3.11223 -0.00000 0.00000 0.00000 0.00000 -3.11223 D52 -0.02213 -0.00000 0.00000 0.00000 0.00000 -0.02213 D53 -0.01904 0.00000 0.00000 0.00000 0.00000 -0.01904 D54 3.07105 -0.00000 0.00000 0.00000 0.00000 3.07105 D55 0.04797 -0.00000 0.00000 -0.00000 -0.00000 0.04797 D56 -3.13257 0.00000 0.00000 -0.00000 -0.00000 -3.13257 D57 -3.04428 -0.00000 0.00000 -0.00000 -0.00000 -3.04428 D58 0.05837 0.00000 0.00000 -0.00000 -0.00000 0.05837 D59 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D60 -0.04556 0.00000 0.00000 0.00000 0.00000 -0.04556 D61 0.05053 -0.00000 0.00000 -0.00000 -0.00000 0.05053 D62 -3.13752 0.00000 0.00000 0.00000 0.00000 -3.13752 D63 -3.11542 0.00000 0.00000 -0.00000 -0.00000 -3.11542 D64 0.07331 0.00000 0.00000 -0.00000 -0.00000 0.07331 D65 0.07329 -0.00000 0.00000 -0.00000 -0.00000 0.07329 D66 -3.02116 -0.00000 0.00000 -0.00000 -0.00000 -3.02116 D67 -0.03429 0.00000 0.00000 0.00000 0.00000 -0.03429 D68 3.05789 0.00000 0.00000 0.00000 0.00000 3.05789 D69 3.07057 0.00000 0.00000 0.00000 0.00000 3.07057 D70 -0.03123 -0.00000 0.00000 0.00000 0.00000 -0.03123 D71 0.06481 0.00000 0.00000 -0.00000 -0.00000 0.06481 D72 -3.12964 -0.00000 0.00000 -0.00000 -0.00000 -3.12964 D73 -3.07518 0.00000 0.00000 -0.00000 -0.00000 -3.07518 D74 0.01356 0.00000 0.00000 -0.00000 -0.00000 0.01356 D75 0.00378 -0.00000 0.00000 0.00000 0.00000 0.00378 D76 3.13672 -0.00000 0.00000 -0.00000 -0.00000 3.13672 D77 -3.13170 -0.00000 0.00000 0.00000 0.00000 -3.13170 D78 0.00124 0.00000 0.00000 0.00000 0.00000 0.00125 D79 -3.09279 0.00000 0.00000 0.00002 0.00002 -3.09277 D80 0.04895 0.00000 0.00000 0.00002 0.00002 0.04896 D81 0.05793 0.00000 0.00000 0.00002 0.00002 0.05795 D82 -3.08351 0.00000 0.00000 0.00002 0.00002 -3.08350 D83 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D84 0.00631 -0.00000 0.00000 0.00000 0.00000 0.00632 D85 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D86 -3.13542 0.00000 0.00000 0.00000 0.00000 -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 3.13687 0.00000 0.00000 -0.00000 -0.00000 3.13687 D94 -0.00337 -0.00000 0.00000 -0.00000 -0.00000 -0.00337 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 3.13938 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 -0.00029 -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 0.000073 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.916831D-13 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.789 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6934 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3576 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3859 -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) 1.3422 -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) 1.3887 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0896 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3713 -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) 1.409 -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) 1.0838 -DE/DX = 0.0 ! ! R40 R(27,28) 1.405 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0839 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4059 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4328 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3878 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0841 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0832 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.8431 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.4157 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.5162 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.3009 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.5227 -DE/DX = 0.0 ! ! A6 A(7,8,13) 121.085 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.3753 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.51 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.2167 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2153 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5665 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.4428 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.8695 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.6876 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.6483 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.5283 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.1092 -DE/DX = 0.0 ! ! A18 A(14,13,42) 109.9021 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.9535 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.6777 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.8899 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.9588 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.0081 -DE/DX = 0.0 ! ! A24 A(13,14,15) 110.9233 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.2134 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.9104 -DE/DX = 0.0 ! ! A27 A(14,15,16) 120.1724 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.9903 -DE/DX = 0.0 ! ! A29 A(16,15,20) 117.7767 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.8015 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.3538 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.7805 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.1529 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.6217 -DE/DX = 0.0 ! ! A35 A(16,17,18) 122.1723 -DE/DX = 0.0 ! ! A36 A(17,18,19) 118.8978 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.2419 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.8018 -DE/DX = 0.0 ! ! A39 A(18,19,20) 118.6961 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.0998 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.3692 -DE/DX = 0.0 ! ! A42 A(15,20,19) 123.494 -DE/DX = 0.0 ! ! A43 A(14,21,22) 128.1816 -DE/DX = 0.0 ! ! A44 A(14,21,36) 116.6351 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.1833 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.3943 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.6765 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.8695 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.9336 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.23 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.8356 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.3162 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.3526 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.3293 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.5824 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.3645 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.0531 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.6854 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.8012 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.513 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7851 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.2134 -DE/DX = 0.0 ! ! A63 A(28,27,39) 120.0015 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.9946 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.9728 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.0326 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.7565 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.9595 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.284 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.7252 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.1974 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.0774 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.0202 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.988 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3903 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.8285 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.0971 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7768 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -166.8608 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -46.4873 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 73.5951 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1177 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.6905 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.2299 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.784 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.1826 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -178.8187 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.0393 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.5412 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.2735 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.7397 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 178.7624 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -1.2508 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 102.4859 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -18.7527 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -137.6437 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -75.851 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 162.9104 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 44.0194 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.5878 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.752 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.5235 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.945 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 64.7604 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -56.2976 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -174.5021 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -175.3632 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 63.5788 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -54.6257 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -55.7756 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.8336 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 64.962 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.1416 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.2481 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 114.6517 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.4548 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -125.1587 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.7348 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 7.2998 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -172.7935 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -109.0704 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 70.8363 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 130.2862 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -49.807 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -178.3175 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.2679 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.0911 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.9585 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 2.7486 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.4831 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -174.4241 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 3.3441 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.9484 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.6104 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 2.8952 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.7668 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.5006 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 4.2004 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.1993 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -173.0996 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -1.9649 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 175.2041 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 175.9307 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -1.7895 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 3.7131 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -179.3151 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.1948 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.777 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.2166 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.721 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.433 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.0714 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -177.2028 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 2.8054 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.3205 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.6713 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8761 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.3619 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1158 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.6463 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8844 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0503 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1076 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9577 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0379 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9604 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.7295 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.193 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0496 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9707 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8731 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1066 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0576 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9701 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9627 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) 0.0096 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0218 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9559 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9504 -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 0.536240D+01 0.136299D+02 0.454643D+02 x 0.157383D+00 0.400028D+00 0.133435D+01 y -0.419876D+01 -0.106722D+02 -0.355985D+02 z 0.333182D+01 0.846863D+01 0.282483D+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 0.646967D+03 0.958707D+02 0.106671D+03 aniso 0.998177D+03 0.147915D+03 0.164577D+03 xx 0.226637D+03 0.335842D+02 0.373674D+02 yx -0.665057D+02 -0.985513D+01 -0.109653D+02 yy 0.535777D+03 0.793939D+02 0.883377D+02 zx 0.203649D+02 0.301776D+01 0.335771D+01 zy -0.302496D+03 -0.448253D+02 -0.498749D+02 zz 0.117849D+04 0.174634D+03 0.194306D+03 ---------------------------------------------------------------------- Dipole orientation: 16 3.82533437 17.76390484 1.30380468 9 -0.53781339 10.76702479 -9.43591292 9 5.48705356 19.14829733 -9.24611344 8 4.92458597 14.45085621 -2.72793260 1 3.13089396 14.12906068 -2.54300454 7 9.99776494 9.71815287 -6.70244464 7 9.44621700 13.42840682 -8.78643208 7 8.98323388 13.72323436 -6.26813250 7 3.22190474 22.07607523 -1.04268165 7 -0.73842449 34.42688090 5.24153942 6 10.04414592 11.00339898 -8.93820712 6 9.31705876 11.49093248 -5.07166231 6 8.20074937 16.14237904 -5.24742385 6 5.31076919 16.25220503 -4.67617711 6 3.72551238 15.61823419 -7.10414018 6 2.23153272 13.43279474 -7.18538380 6 0.90307800 12.88907352 -9.38518588 6 0.92889004 14.50064013 -11.47917699 6 2.45849971 16.63213061 -11.42019904 6 3.83079041 17.11990572 -9.27689454 6 4.57772739 18.84214903 -3.87520838 6 3.86755981 19.65640893 -1.49735945 6 2.95283018 20.35655896 2.96430239 6 2.72208577 22.50387298 1.40699183 6 1.98243251 25.04996152 2.27040078 6 1.55461367 25.57830311 4.83751060 6 0.85486172 27.98680858 5.61075798 6 0.57178970 29.91924035 3.81214374 6 0.99853956 29.41200763 1.23939457 6 1.69677360 26.99872760 0.48689176 6 -0.15098008 32.40639599 4.60128868 1 10.54262293 10.13382912 -10.71929166 1 9.04670126 11.26674907 -3.06176757 1 2.14434435 12.10775938 -5.62912407 1 -0.32235775 14.06890434 -13.05640354 1 4.59839292 20.29155027 -5.32285069 1 2.63408274 20.22901845 4.97771553 1 1.76991769 24.11917307 6.25864215 1 0.52967866 28.37860701 7.59482393 1 0.78069827 30.90413741 -0.14743368 1 2.02671387 26.59669493 -1.49288871 1 8.69677354 17.58428250 -6.62390195 1 9.21178652 16.48973456 -3.48213583 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.536240D+01 0.136299D+02 0.454643D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.536240D+01 0.136299D+02 0.454643D+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 0.646967D+03 0.958707D+02 0.106671D+03 aniso 0.998177D+03 0.147915D+03 0.164577D+03 xx 0.224692D+03 0.332959D+02 0.370467D+02 yx -0.424054D+02 -0.628384D+01 -0.699171D+01 yy 0.634452D+03 0.940161D+02 0.104607D+03 zx 0.342436D+02 0.507438D+01 0.564601D+01 zy 0.381301D+03 0.565029D+02 0.628680D+02 zz 0.108176D+04 0.160300D+03 0.178358D+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,2.1766921716,5.3341145 816,7.7296656982\F,-0.350238778,7.4488480011,1.3671559895\F,2.90210129 17,10.1734581785,4.8087312394\O,2.6706153489,5.9226520614,5.0142377638 \H,1.7223971933,5.7266796237,4.9695642546\N,5.2565737064,6.0501128347, 1.6676782528\N,4.960324477,8.1304168526,2.5283703183\N,4.7567777144,7. 1805182579,3.4857215989\N,1.853440719,7.7208700647,8.7542570441\N,-0.0 509239091,9.1516618764,15.9994765948\C,5.2560207009,7.3997806734,1.464 3900348\C,4.9351754026,5.9526763794,2.9489840711\C,4.3769222367,7.5478 019874,4.8358384559\C,2.8581188964,7.3255730461,5.1140509253\C,1.97721 88927,8.1110748426,4.0776904813\C,1.1694052068,7.4143597426,3.16865408 74\C,0.4285473109,8.1369490453,2.2407175888\C,0.4217648981,9.535104029 ,2.2195717612\C,1.2476727014,10.2235588187,3.0983804587\C,2.0104181839 ,9.5062973912,3.9838790913\C,2.5022817684,7.8404815802,6.4619207896\C, 2.1697147782,7.11785603,7.5921563501\C,1.7604636414,5.4927269107,9.363 4319142\C,1.630343126,6.8428872082,9.7447122326\C,1.271650043,7.317442 6146,11.0950433977\C,1.089211081,6.4244269891,12.1646525352\C,0.749189 3961,6.8913646396,13.4277125327\C,0.5860335894,8.270403286,13.64143100 29\C,0.7679779132,9.1726939259,12.5787306541\C,1.1074831578,8.69557828 65,11.3205365925\C,0.234674689,8.7564629717,14.9426638531\H,5.48547890 29,7.8553506759,0.5107369887\H,4.8217186649,5.0440845801,3.5211336658\ H,1.1375235164,6.3328411387,3.1326735915\H,-0.267749356,10.0371625783, 1.541535522\H,2.5015995403,8.9174217263,6.5861775926\H,1.6221931716,4. 6141170456,9.9775334355\H,1.214211966,5.3570398519,12.0239832343\H,0.6 109546668,6.195767588,14.2474506195\H,0.6424153594,10.2367079838,12.74 43913569\H,1.2482237527,9.38606752,10.4978931465\H,4.6287043405,8.5963 536687,4.9730040898\H,4.9416779254,6.9382519119,5.5444761918\\Version= ES64L-G16RevA.03\HF=-1754.7520995\RMSD=2.089e-09\RMSF=7.341e-07\ZeroPo int=0.3030681\Thermal=0.3281989\Dipole=0.1573833,-4.1987551,3.3318153\ DipoleDeriv=0.1710942,0.2388155,-0.2546293,0.1048802,-0.043396,-0.4159 179,0.1191152,-0.9835933,1.390295,-0.7485843,-0.0938665,-1.1593538,-0. 5908959,-0.0666892,-1.4847129,-0.6932605,0.0049566,-1.6530133,-0.65570 7,-0.8061393,0.4042681,-0.2893811,-0.8443722,0.2458561,-0.3110383,-0.8 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